For BMRB entry 25495: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.633 0.023 RESID 2 (D): CA 54.796 54.796 56.273 -1.477 RESID 2 (D): CB 41.624 41.624 40.314 1.310 RESID 3 (D): N 122.846 122.846 120.370 2.476 RESID 3 (D): HA 4.489 4.489 4.398 0.091 RESID 3 (D): CA 55.825 55.825 56.729 -0.904 RESID 3 (D): CB 41.421 41.421 40.367 1.054 RESID 3 (D): H 8.509 8.509 8.432 0.077 RESID 4 (I): N 119.356 119.356 120.083 -0.727 RESID 4 (I): HA 3.916 3.916 3.613 0.303 RESID 4 (I): CA 63.695 63.695 64.877 -1.182 RESID 4 (I): CB 37.856 37.856 37.937 -0.081 RESID 4 (I): H 8.227 8.227 7.572 0.655 RESID 5 (Y): N 121.143 121.143 118.559 2.584 RESID 5 (Y): HA 4.411 4.411 4.066 0.345 RESID 5 (Y): CA 60.139 60.139 61.566 -1.427 RESID 5 (Y): CB 37.788 37.788 37.504 0.284 RESID 5 (Y): H 7.639 7.639 7.295 0.344 RESID 6 (K): N 120.843 120.843 120.264 0.579 RESID 6 (K): HA 3.989 3.989 3.895 0.094 RESID 6 (K): CA 59.578 59.578 59.641 -0.062 RESID 6 (K): CB 32.319 32.319 31.795 0.524 RESID 6 (K): H 7.929 7.929 7.910 0.019 RESID 7 (A): N 120.497 120.497 120.873 -0.376 RESID 7 (A): HA 4.144 4.144 4.150 -0.006 RESID 7 (A): CA 54.651 54.651 54.995 -0.344 RESID 7 (A): CB 17.978 17.978 18.028 -0.050 RESID 7 (A): H 7.934 7.934 7.969 -0.035 RESID 8 (A): N 119.953 119.953 121.777 -1.824 RESID 8 (A): HA 4.182 4.182 4.009 0.173 RESID 8 (A): CA 54.675 54.675 54.763 -0.088 RESID 8 (A): CB 18.473 18.473 18.491 -0.018 RESID 8 (A): H 7.479 7.479 7.883 -0.404 RESID 9 (V): N 119.227 119.227 118.981 0.246 RESID 9 (V): HA 3.561 3.561 3.621 -0.060 RESID 9 (V): CA 66.248 66.248 66.473 -0.225 RESID 9 (V): CB 32.064 32.064 31.556 0.508 RESID 9 (V): H 8.030 8.030 8.562 -0.532 RESID 10 (E): N 118.451 118.451 118.551 -0.100 RESID 10 (E): HA 4.117 4.117 3.959 0.158 RESID 10 (E): CA 58.360 58.360 59.104 -0.744 RESID 10 (E): CB 29.549 29.549 29.523 0.025 RESID 10 (E): H 7.763 7.763 8.292 -0.529 RESID 11 (Q): N 114.938 114.938 118.367 -3.429 RESID 11 (Q): HA 4.306 4.306 4.088 0.218 RESID 11 (Q): CA 55.612 55.612 57.475 -1.863 RESID 11 (Q): CB 29.388 29.388 29.131 0.257 RESID 11 (Q): H 7.405 7.405 7.863 -0.458 RESID 12 (L): N 120.828 120.828 119.717 1.111 RESID 12 (L): HA 4.531 4.531 4.130 0.401 RESID 12 (L): CA 55.320 55.320 56.644 -1.324 RESID 12 (L): CB 43.126 43.126 42.473 0.653 RESID 12 (L): H 7.385 7.385 7.473 -0.088 RESID 13 (T): N 113.928 113.928 117.447 -3.519 RESID 13 (T): HA 4.445 4.445 4.436 0.009 RESID 13 (T): CA 60.804 60.804 61.225 -0.421 RESID 13 (T): CB 71.151 71.151 70.085 1.067 RESID 13 (T): H 8.930 8.930 8.562 0.368 RESID 14 (E): N 121.720 121.720 121.551 0.169 RESID 14 (E): HA 3.988 3.988 3.979 0.009 RESID 14 (E): CA 59.958 59.958 60.459 -0.501 RESID 14 (E): CB 29.275 29.275 29.317 -0.042 RESID 14 (E): H 9.028 9.028 8.953 0.075 RESID 15 (E): N 117.744 117.744 119.023 -1.279 RESID 15 (E): HA 4.063 4.063 4.180 -0.117 RESID 15 (E): CA 60.335 60.335 59.549 0.786 RESID 15 (E): CB 29.160 29.160 29.389 -0.229 RESID 15 (E): H 8.651 8.651 8.561 0.090 RESID 16 (Q): N 119.476 119.476 118.650 0.826 RESID 16 (Q): HA 3.812 3.812 3.931 -0.119 RESID 16 (Q): CA 59.109 59.109 58.824 0.285 RESID 16 (Q): CB 29.391 29.391 28.865 0.526 RESID 16 (Q): H 7.872 7.872 7.776 0.096 RESID 17 (K): N 118.609 118.609 119.688 -1.079 RESID 17 (K): HA 4.011 4.011 4.278 -0.267 RESID 17 (K): CA 61.873 61.873 59.785 2.088 RESID 17 (K): CB 32.149 32.149 32.321 -0.172 RESID 17 (K): H 8.572 8.572 8.034 0.538 RESID 18 (N): N 117.908 117.908 119.051 -1.143 RESID 18 (N): HA 4.564 4.564 4.492 0.072 RESID 18 (N): CA 56.022 56.022 56.851 -0.829 RESID 18 (N): CB 37.884 37.884 38.362 -0.478 RESID 18 (N): H 8.581 8.581 8.205 0.376 RESID 19 (E): N 123.446 123.446 120.916 2.530 RESID 19 (E): HA 4.178 4.178 3.947 0.231 RESID 19 (E): CA 59.926 59.926 59.387 0.539 RESID 19 (E): CB 29.004 29.004 29.307 -0.303 RESID 19 (E): H 7.993 7.993 7.848 0.145 RESID 20 (F): N 117.821 117.821 118.314 -0.493 RESID 20 (F): HA 4.922 4.922 4.555 0.367 RESID 20 (F): CA 59.844 59.844 60.658 -0.814 RESID 20 (F): CB 37.902 37.902 38.724 -0.822 RESID 20 (F): H 8.528 8.528 7.636 0.892 RESID 21 (K): N 122.656 122.656 121.035 1.621 RESID 21 (K): HA 4.029 4.029 4.331 -0.302 RESID 21 (K): CA 58.695 58.695 59.986 -1.292 RESID 21 (K): CB 31.651 31.651 32.564 -0.913 RESID 21 (K): H 8.929 8.929 8.775 0.154 RESID 22 (A): N 121.479 121.479 121.004 0.475 RESID 22 (A): HA 4.206 4.206 4.171 0.035 RESID 22 (A): CA 55.100 55.100 55.035 0.065 RESID 22 (A): CB 17.866 17.866 18.100 -0.234 RESID 22 (A): H 7.799 7.799 8.252 -0.453 RESID 23 (A): HA 4.083 4.083 4.092 -0.009 RESID 23 (A): CA 55.161 55.161 54.873 0.288 RESID 23 (A): CB 18.997 18.997 18.441 0.556 RESID 24 (F): N 121.493 121.493 119.601 1.892 RESID 24 (F): HA 3.473 3.473 3.780 -0.307 RESID 24 (F): CA 62.426 62.426 61.545 0.881 RESID 24 (F): CB 39.779 39.779 39.120 0.659 RESID 24 (F): H 9.053 9.053 8.223 0.830 RESID 25 (D): N 116.518 116.518 119.817 -3.299 RESID 25 (D): HA 4.229 4.229 4.268 -0.039 RESID 25 (D): CA 57.025 57.025 56.892 0.133 RESID 25 (D): CB 39.863 39.863 40.675 -0.812 RESID 25 (D): H 8.512 8.512 8.002 0.510 RESID 26 (I): N 119.213 119.213 118.599 0.614 RESID 26 (I): HA 3.785 3.785 3.652 0.133 RESID 26 (I): CA 63.688 63.688 64.398 -0.710 RESID 26 (I): CB 37.954 37.954 38.011 -0.057 RESID 26 (I): H 7.221 7.221 7.383 -0.162 RESID 27 (F): N 123.265 123.265 119.431 3.834 RESID 27 (F): HA 4.738 4.738 4.074 0.664 RESID 27 (F): CA 60.009 60.009 61.809 -1.800 RESID 27 (F): CB 40.310 40.310 38.750 1.560 RESID 27 (F): H 8.287 8.287 8.116 0.171 RESID 28 (V): N 106.013 106.013 114.411 -8.398 RESID 28 (V): HA 3.973 3.973 3.942 0.031 RESID 28 (V): CA 61.298 61.298 62.307 -1.009 RESID 28 (V): CB 31.579 31.579 30.297 1.282 RESID 28 (V): H 7.544 7.544 7.503 0.041 RESID 29 (L): N 125.830 125.830 118.701 7.129 RESID 29 (L): HA 4.076 4.076 4.327 -0.251 RESID 29 (L): CA 57.516 57.516 56.425 1.091 RESID 29 (L): CB 41.577 41.577 40.605 0.972 RESID 29 (L): H 7.240 7.240 7.747 -0.507 RESID 30 (G): N 112.625 112.625 104.525 8.100 RESID 30 (G): CA 45.409 45.409 44.592 0.817 RESID 30 (G): H 8.879 8.879 7.887 0.992 RESID 31 (A): N 124.424 124.424 123.018 1.406 RESID 31 (A): HA 4.451 4.451 4.613 -0.162 RESID 31 (A): CA 52.173 52.173 51.111 1.062 RESID 31 (A): CB 19.857 19.857 20.709 -0.852 RESID 31 (A): H 8.077 8.077 7.659 0.418 RESID 32 (E): N 125.293 125.293 122.489 2.804 RESID 32 (E): HA 4.086 4.086 4.097 -0.011 RESID 32 (E): CA 59.108 59.108 58.610 0.498 RESID 32 (E): CB 29.826 29.826 29.698 0.128 RESID 32 (E): H 9.216 9.216 8.769 0.447 RESID 33 (D): N 115.502 115.502 118.799 -3.297 RESID 33 (D): HA 4.709 4.709 4.587 0.122 RESID 33 (D): CA 52.992 52.992 54.456 -1.464 RESID 33 (D): CB 41.078 41.078 40.398 0.680 RESID 33 (D): H 8.177 8.177 8.423 -0.246 RESID 34 (G): N 105.896 105.896 106.140 -0.244 RESID 34 (G): CA 46.638 46.638 45.254 1.384 RESID 34 (G): H 7.588 7.588 8.473 -0.885 RESID 35 (C): N 114.179 114.179 118.151 -3.972 RESID 35 (C): HA 4.989 4.989 4.676 0.313 RESID 35 (C): CA 57.668 57.668 58.140 -0.472 RESID 35 (C): CB 31.737 31.737 30.202 1.535 RESID 35 (C): H 7.438 7.438 7.476 -0.038 RESID 36 (I): N 119.578 119.578 124.814 -5.236 RESID 36 (I): HA 3.706 3.706 4.195 -0.489 RESID 36 (I): CA 62.762 62.762 61.272 1.490 RESID 36 (I): CB 39.786 39.786 37.924 1.862 RESID 36 (I): H 8.847 8.847 8.378 0.469 RESID 37 (S): N 126.282 126.282 122.570 3.712 RESID 37 (S): HA 5.059 5.059 5.015 0.044 RESID 37 (S): CA 57.226 57.226 56.705 0.521 RESID 37 (S): CB 66.983 66.983 65.854 1.129 RESID 37 (S): H 9.462 9.462 9.358 0.104 RESID 38 (T): N 112.015 112.015 115.336 -3.321 RESID 38 (T): HA 3.730 3.730 4.033 -0.303 RESID 38 (T): CA 66.443 66.443 66.311 0.132 RESID 38 (T): CB 67.740 67.740 68.397 -0.657 RESID 38 (T): H 8.796 8.796 8.823 -0.027 RESID 39 (K): N 123.244 123.244 121.263 1.981 RESID 39 (K): HA 4.060 4.060 4.134 -0.074 RESID 39 (K): CA 59.557 59.557 59.419 0.138 RESID 39 (K): CB 32.240 32.240 31.776 0.464 RESID 39 (K): H 8.050 8.050 8.491 -0.441 RESID 40 (E): N 119.359 119.359 119.018 0.341 RESID 40 (E): HA 4.198 4.198 4.124 0.074 RESID 40 (E): CA 60.766 60.766 59.658 1.108 RESID 40 (E): CB 29.914 29.914 29.008 0.906 RESID 40 (E): H 7.750 7.750 8.475 -0.725 RESID 41 (L): N 119.256 119.256 120.770 -1.514 RESID 41 (L): HA 4.198 4.198 4.205 -0.007 RESID 41 (L): CA 57.884 57.884 57.727 0.157 RESID 41 (L): CB 42.578 42.578 41.892 0.686 RESID 41 (L): H 8.349 8.349 7.876 0.473 RESID 42 (G): N 106.053 106.053 107.134 -1.081 RESID 42 (G): CA 48.140 48.140 47.339 0.801 RESID 42 (G): H 8.503 8.503 8.672 -0.169 RESID 43 (K): N 120.946 120.946 122.486 -1.540 RESID 43 (K): HA 4.007 4.007 4.016 -0.009 RESID 43 (K): CA 59.961 59.961 59.340 0.621 RESID 43 (K): CB 32.374 32.374 32.425 -0.051 RESID 43 (K): H 7.319 7.319 7.686 -0.367 RESID 44 (V): N 119.639 119.639 120.312 -0.673 RESID 44 (V): HA 3.595 3.595 3.592 0.003 RESID 44 (V): CA 66.306 66.306 66.896 -0.590 RESID 44 (V): CB 31.792 31.792 31.890 -0.098 RESID 44 (V): H 7.570 7.570 7.564 0.006 RESID 45 (M): N 116.846 116.846 118.278 -1.432 RESID 45 (M): HA 4.186 4.186 4.075 0.111 RESID 45 (M): CA 58.345 58.345 59.494 -1.149 RESID 45 (M): CB 31.125 31.125 32.339 -1.214 RESID 45 (M): H 8.438 8.438 8.408 0.030 RESID 46 (R): N 118.762 118.762 120.242 -1.480 RESID 46 (R): HA 4.652 4.652 4.202 0.450 RESID 46 (R): CA 59.351 59.351 59.187 0.164 RESID 46 (R): CB 30.055 30.055 29.917 0.138 RESID 46 (R): H 8.114 8.114 8.058 0.056 RESID 47 (M): N 122.339 122.339 118.024 4.315 RESID 47 (M): HA 4.225 4.225 4.174 0.051 RESID 47 (M): CA 59.117 59.117 58.408 0.709 RESID 47 (M): CB 32.404 32.404 32.574 -0.170 RESID 47 (M): H 7.889 7.889 7.586 0.303 RESID 48 (L): N 117.654 117.654 115.980 1.674 RESID 48 (L): HA 4.408 4.408 4.182 0.226 RESID 48 (L): CA 54.657 54.657 55.563 -0.906 RESID 48 (L): CB 41.779 41.779 42.370 -0.591 RESID 48 (L): H 7.516 7.516 7.628 -0.112 RESID 49 (G): N 107.494 107.494 105.222 2.272 RESID 49 (G): CA 45.899 45.899 44.472 1.427 RESID 49 (G): H 7.875 7.875 7.566 0.309 RESID 50 (Q): N 118.165 118.165 121.211 -3.046 RESID 50 (Q): HA 4.504 4.504 4.506 -0.002 RESID 50 (Q): CA 54.062 54.062 54.674 -0.612 RESID 50 (Q): CB 31.096 31.096 30.400 0.696 RESID 50 (Q): H 8.025 8.025 8.226 -0.201 RESID 51 (N): N 116.752 116.752 121.748 -4.996 RESID 51 (N): HA 5.156 5.156 5.059 0.097 RESID 51 (N): CA 51.184 51.184 50.495 0.689 RESID 51 (N): CB 39.252 39.252 37.889 1.363 RESID 51 (N): H 8.706 8.706 8.639 0.067 RESID 52 (P): HA 4.771 4.771 4.606 0.165 RESID 52 (P): CA 62.223 62.223 62.688 -0.466 RESID 52 (P): CB 32.016 32.016 32.061 -0.045 RESID 53 (T): N 114.441 114.441 109.733 4.708 RESID 53 (T): HA 4.623 4.623 4.715 -0.092 RESID 53 (T): CA 60.314 60.314 58.787 1.527 RESID 53 (T): CB 68.422 68.422 69.225 -0.804 RESID 53 (T): H 8.899 8.899 7.930 0.969 RESID 54 (P): HA 4.181 4.181 4.290 -0.109 RESID 54 (P): CA 66.187 66.187 65.273 0.914 RESID 54 (P): CB 31.768 31.768 31.786 -0.018 RESID 55 (E): N 117.303 117.303 117.958 -0.655 RESID 55 (E): HA 4.025 4.025 4.062 -0.037 RESID 55 (E): CA 60.510 60.510 59.715 0.795 RESID 55 (E): CB 28.766 28.766 28.976 -0.210 RESID 55 (E): H 8.751 8.751 9.002 -0.251 RESID 56 (E): N 121.627 121.627 119.325 2.302 RESID 56 (E): HA 3.997 3.997 4.103 -0.106 RESID 56 (E): CA 59.200 59.200 58.609 0.591 RESID 56 (E): CB 30.049 30.049 29.355 0.694 RESID 56 (E): H 7.813 7.813 7.617 0.196 RESID 57 (L): N 118.921 118.921 120.752 -1.831 RESID 57 (L): HA 4.032 4.032 4.004 0.028 RESID 57 (L): CA 57.774 57.774 58.690 -0.916 RESID 57 (L): CB 42.648 42.648 41.572 1.075 RESID 57 (L): H 8.143 8.143 7.556 0.587 RESID 58 (Q): N 117.966 117.966 118.663 -0.697 RESID 58 (Q): HA 3.706 3.706 3.948 -0.242 RESID 58 (Q): CA 58.237 58.237 59.214 -0.977 RESID 58 (Q): CB 28.483 28.483 28.463 0.020 RESID 58 (Q): H 8.001 8.001 8.013 -0.012 RESID 59 (E): N 119.177 119.177 120.662 -1.485 RESID 59 (E): HA 4.041 4.041 4.119 -0.078 RESID 59 (E): CA 59.638 59.638 58.830 0.808 RESID 59 (E): CB 29.430 29.430 29.192 0.238 RESID 59 (E): H 7.935 7.935 7.835 0.100 RESID 60 (M): N 117.654 117.654 119.527 -1.873 RESID 60 (M): HA 3.936 3.936 4.136 -0.200 RESID 60 (M): CA 59.488 59.488 59.028 0.460 RESID 60 (M): CB 33.570 33.570 32.443 1.127 RESID 60 (M): H 7.640 7.640 8.178 -0.538 RESID 61 (I): N 118.132 118.132 119.821 -1.689 RESID 61 (I): HA 3.355 3.355 3.539 -0.184 RESID 61 (I): CA 64.391 64.391 65.540 -1.149 RESID 61 (I): CB 37.439 37.439 37.546 -0.107 RESID 61 (I): H 7.334 7.334 7.908 -0.574 RESID 62 (D): N 119.480 119.480 119.697 -0.217 RESID 62 (D): HA 4.274 4.274 4.333 -0.059 RESID 62 (D): CA 57.424 57.424 56.976 0.448 RESID 62 (D): CB 40.307 40.307 39.920 0.387 RESID 62 (D): H 8.754 8.754 7.797 0.957 RESID 63 (E): N 116.032 116.032 117.738 -1.706 RESID 63 (E): HA 4.031 4.031 4.145 -0.114 RESID 63 (E): CA 58.818 58.818 58.453 0.365 RESID 63 (E): CB 30.459 30.459 29.767 0.692 RESID 63 (E): H 7.588 7.588 7.735 -0.147 RESID 64 (V): N 107.386 107.386 116.017 -8.631 RESID 64 (V): HA 4.526 4.526 3.969 0.557 RESID 64 (V): CA 60.594 60.594 64.365 -3.771 RESID 64 (V): CB 32.361 32.361 32.341 0.020 RESID 64 (V): H 7.222 7.222 7.383 -0.161 RESID 65 (D): N 121.993 121.993 120.178 1.815 RESID 65 (D): HA 4.660 4.660 4.550 0.110 RESID 65 (D): CA 53.470 53.470 53.835 -0.365 RESID 65 (D): CB 40.397 40.397 41.638 -1.241 RESID 65 (D): H 7.576 7.576 8.224 -0.648 RESID 66 (E): N 128.234 128.234 126.523 1.711 RESID 66 (E): HA 4.180 4.180 4.130 0.050 RESID 66 (E): CA 58.471 58.471 58.331 0.140 RESID 66 (E): CB 30.870 30.870 29.983 0.887 RESID 66 (E): H 8.586 8.586 8.709 -0.123 RESID 67 (D): N 114.535 114.535 116.856 -2.321 RESID 67 (D): HA 4.722 4.722 4.554 0.168 RESID 67 (D): CA 52.428 52.428 54.293 -1.865 RESID 67 (D): CB 40.337 40.337 40.797 -0.460 RESID 67 (D): H 7.969 7.969 7.908 0.061 RESID 68 (G): N 108.961 108.961 108.053 0.908 RESID 68 (G): CA 47.178 47.178 45.879 1.300 RESID 68 (G): H 7.766 7.766 8.331 -0.565 RESID 69 (S): N 116.683 116.683 116.085 0.598 RESID 69 (S): HA 4.234 4.234 4.175 0.059 RESID 69 (S): CA 60.271 60.271 59.549 0.722 RESID 69 (S): CB 64.864 64.864 63.944 0.920 RESID 69 (S): H 8.469 8.469 8.507 -0.038 RESID 70 (G): N 116.564 116.564 110.088 6.476 RESID 70 (G): CA 45.694 45.694 45.196 0.498 RESID 70 (G): H 10.834 10.834 8.351 2.483 RESID 71 (T): N 107.543 107.543 111.214 -3.671 RESID 71 (T): HA 4.891 4.891 4.876 0.015 RESID 71 (T): CA 58.480 58.480 59.857 -1.377 RESID 71 (T): CB 73.920 73.920 72.624 1.296 RESID 71 (T): H 7.651 7.651 7.422 0.229 RESID 72 (V): N 126.890 126.890 123.424 3.466 RESID 72 (V): HA 5.068 5.068 4.728 0.340 RESID 72 (V): CA 61.691 61.691 60.965 0.726 RESID 72 (V): CB 33.970 33.970 34.563 -0.593 RESID 72 (V): H 9.698 9.698 8.925 0.773 RESID 73 (D): N 129.120 129.120 126.030 3.090 RESID 73 (D): HA 5.154 5.154 5.086 0.068 RESID 73 (D): CA 52.448 52.448 52.860 -0.412 RESID 73 (D): CB 41.552 41.552 43.872 -2.320 RESID 73 (D): H 8.807 8.807 7.913 0.894 RESID 74 (F): N 118.110 118.110 121.300 -3.190 RESID 74 (F): HA 3.333 3.333 3.720 -0.387 RESID 74 (F): CA 61.653 61.653 62.094 -0.441 RESID 74 (F): CB 38.540 38.540 38.913 -0.373 RESID 74 (F): H 8.511 8.511 8.783 -0.272 RESID 75 (D): N 117.145 117.145 118.919 -1.774 RESID 75 (D): HA 3.981 3.981 4.209 -0.228 RESID 75 (D): CA 58.004 58.004 58.072 -0.068 RESID 75 (D): CB 40.342 40.342 39.556 0.786 RESID 75 (D): H 7.601 7.601 8.757 -1.156 RESID 76 (E): N 120.605 120.605 119.824 0.781 RESID 76 (E): HA 4.050 4.050 3.898 0.152 RESID 76 (E): CA 58.330 58.330 59.209 -0.878 RESID 76 (E): CB 30.095 30.095 29.371 0.724 RESID 76 (E): H 8.235 8.235 8.430 -0.195 RESID 77 (F): N 123.122 123.122 121.751 1.371 RESID 77 (F): HA 3.975 3.975 4.083 -0.108 RESID 77 (F): CA 60.508 60.508 60.882 -0.374 RESID 77 (F): CB 39.563 39.563 39.033 0.530 RESID 77 (F): H 8.983 8.983 8.584 0.399 RESID 78 (L): N 118.537 118.537 119.725 -1.188 RESID 78 (L): HA 3.289 3.289 3.208 0.081 RESID 78 (L): CA 58.109 58.109 57.714 0.395 RESID 78 (L): CB 41.480 41.480 40.970 0.510 RESID 78 (L): H 7.842 7.842 7.999 -0.157 RESID 79 (V): N 117.650 117.650 119.067 -1.417 RESID 79 (V): HA 3.271 3.271 3.138 0.133 RESID 79 (V): CA 66.435 66.435 66.740 -0.306 RESID 79 (V): CB 31.014 31.014 30.942 0.072 RESID 79 (V): H 6.834 6.834 7.517 -0.683 RESID 80 (M): N 120.117 120.117 119.293 0.824 RESID 80 (M): HA 3.550 3.550 3.804 -0.254 RESID 80 (M): CA 59.506 59.506 59.118 0.388 RESID 80 (M): CB 34.002 34.002 32.405 1.597 RESID 80 (M): H 7.990 7.990 8.009 -0.019 RESID 81 (M): N 116.622 116.622 119.353 -2.731 RESID 81 (M): HA 4.074 4.074 3.873 0.201 RESID 81 (M): CA 56.657 56.657 57.720 -1.063 RESID 81 (M): CB 32.334 32.334 31.538 0.796 RESID 81 (M): H 8.148 8.148 7.714 0.434 RESID 82 (V): N 117.651 117.651 118.846 -1.195 RESID 82 (V): HA 3.934 3.934 3.438 0.496 RESID 82 (V): CA 66.177 66.177 66.833 -0.656 RESID 82 (V): CB 31.243 31.243 30.977 0.267 RESID 82 (V): H 8.082 8.082 7.814 0.268 RESID 83 (R): N 120.226 120.226 121.091 -0.865 RESID 83 (R): HA 3.821 3.821 4.102 -0.281 RESID 83 (R): CA 59.590 59.590 60.222 -0.632 RESID 83 (R): CB 29.982 29.982 30.137 -0.155 RESID 83 (R): H 8.086 8.086 8.409 -0.323 RESID 84 (C): N 115.892 115.892 116.655 -0.763 RESID 84 (C): HA 4.434 4.434 4.080 0.354 RESID 84 (C): CA 61.537 61.537 63.289 -1.752 RESID 84 (C): CB 27.440 27.440 27.601 -0.161 RESID 84 (C): H 7.754 7.754 8.274 -0.520 RESID 85 (M): HA 4.416 4.416 4.180 0.236 RESID 85 (M): CA 57.720 57.720 57.657 0.063 RESID 85 (M): CB 34.275 34.275 32.387 1.888 RESID 86 (K): N 119.961 119.961 120.030 -0.069 RESID 86 (K): HA 4.348 4.348 3.886 0.462 RESID 86 (K): CA 56.728 56.728 59.364 -2.636 RESID 86 (K): CB 33.369 33.369 32.370 0.999 RESID 86 (K): H 7.886 7.886 8.226 -0.340 RESID 87 (D): N 121.700 121.700 116.887 4.813 RESID 87 (D): HA 4.721 4.721 4.332 0.389 RESID 87 (D): CA 54.582 54.582 56.361 -1.779 RESID 87 (D): CB 41.302 41.302 40.868 0.434 RESID 87 (D): H 8.219 8.219 8.035 0.184 RESID 88 (D): N 121.739 121.739 119.195 2.544 RESID 88 (D): HA 4.732 4.732 4.804 -0.072 RESID 88 (D): CA 54.254 54.254 53.256 0.998 RESID 88 (D): CB 41.348 41.348 41.861 -0.513 RESID 88 (D): H 8.256 8.256 7.579 0.677 N HA C CA CB H RESID 3 (D): 2.476 0.091 ----- -0.904 1.054 0.077 RESID 4 (I): -0.727 0.303 ----- -1.182 -0.081 0.655 RESID 5 (Y): 2.584 0.345 ----- -1.427 0.284 0.344 RESID 6 (K): 0.579 0.094 ----- -0.062 0.524 0.019 RESID 7 (A): -0.376 -0.006 ----- -0.344 -0.050 -0.035 RESID 8 (A): -1.824 0.173 ----- -0.088 -0.018 -0.404 RESID 9 (V): 0.246 -0.060 ----- -0.225 0.508 -0.532 RESID 10 (E): -0.100 0.158 ----- -0.744 0.025 -0.529 RESID 11 (Q): -3.429 0.218 ----- -1.863 0.257 -0.458 RESID 12 (L): 1.111 0.401 ----- -1.324 0.653 -0.088 RESID 13 (T): -3.519 0.009 ----- -0.421 1.067 0.368 RESID 14 (E): 0.169 0.009 ----- -0.501 -0.042 0.075 RESID 15 (E): -1.279 -0.117 ----- 0.786 -0.229 0.090 RESID 16 (Q): 0.826 -0.119 ----- 0.285 0.526 0.096 RESID 17 (K): -1.079 -0.267 ----- 2.088 -0.172 0.538 RESID 18 (N): -1.143 0.072 ----- -0.829 -0.478 0.376 RESID 19 (E): 2.530 0.231 ----- 0.539 -0.303 0.145 RESID 20 (F): -0.493 0.367 ----- -0.814 -0.822 0.892 RESID 21 (K): 1.621 -0.302 ----- -1.292 -0.913 0.154 RESID 22 (A): 0.475 0.035 ----- 0.065 -0.234 -0.453 RESID 23 (A): ----- -0.009 ----- 0.288 0.556 ----- RESID 24 (F): 1.892 -0.307 ----- 0.881 0.659 0.830 RESID 25 (D): -3.299 -0.039 ----- 0.133 -0.812 0.510 RESID 26 (I): 0.614 0.133 ----- -0.710 -0.057 -0.162 RESID 27 (F): 3.834 0.664 ----- -1.800 1.560 0.171 RESID 28 (V): -8.398 0.031 ----- -1.009 1.282 0.041 RESID 29 (L): 7.129 -0.251 ----- 1.091 0.972 -0.507 RESID 30 (G): 8.100 ----- ----- 0.817 ----- 0.992 RESID 31 (A): 1.406 -0.162 ----- 1.062 -0.852 0.418 RESID 32 (E): 2.804 -0.011 ----- 0.498 0.128 0.447 RESID 33 (D): -3.297 0.122 ----- -1.464 0.680 -0.246 RESID 34 (G): -0.244 ----- ----- 1.384 ----- -0.885 RESID 35 (C): -3.972 0.313 ----- -0.472 1.535 -0.038 RESID 36 (I): -5.236 -0.489 ----- 1.490 1.862 0.469 RESID 37 (S): 3.712 0.044 ----- 0.521 1.129 0.104 RESID 38 (T): -3.321 -0.303 ----- 0.132 -0.657 -0.027 RESID 39 (K): 1.981 -0.074 ----- 0.138 0.464 -0.441 RESID 40 (E): 0.341 0.074 ----- 1.108 0.906 -0.725 RESID 41 (L): -1.514 -0.007 ----- 0.157 0.686 0.473 RESID 42 (G): -1.081 ----- ----- 0.801 ----- -0.169 RESID 43 (K): -1.540 -0.009 ----- 0.621 -0.051 -0.367 RESID 44 (V): -0.673 0.003 ----- -0.590 -0.098 0.006 RESID 45 (M): -1.432 0.111 ----- -1.149 -1.214 0.030 RESID 46 (R): -1.480 0.450 ----- 0.164 0.138 0.056 RESID 47 (M): 4.315 0.051 ----- 0.709 -0.170 0.303 RESID 48 (L): 1.674 0.226 ----- -0.906 -0.591 -0.112 RESID 49 (G): 2.272 ----- ----- 1.427 ----- 0.309 RESID 50 (Q): -3.046 -0.002 ----- -0.612 0.696 -0.201 RESID 51 (N): -4.996 0.097 ----- 0.689 1.363 0.067 RESID 52 (P): ----- 0.165 ----- -0.466 -0.045 ----- RESID 53 (T): 4.708 -0.092 ----- 1.527 -0.804 0.969 RESID 54 (P): ----- -0.109 ----- 0.914 -0.018 ----- RESID 55 (E): -0.655 -0.037 ----- 0.795 -0.210 -0.251 RESID 56 (E): 2.302 -0.106 ----- 0.591 0.694 0.196 RESID 57 (L): -1.831 0.028 ----- -0.916 1.075 0.587 RESID 58 (Q): -0.697 -0.242 ----- -0.977 0.020 -0.012 RESID 59 (E): -1.485 -0.078 ----- 0.808 0.238 0.100 RESID 60 (M): -1.873 -0.200 ----- 0.460 1.127 -0.538 RESID 61 (I): -1.689 -0.184 ----- -1.149 -0.107 -0.574 RESID 62 (D): -0.217 -0.059 ----- 0.448 0.387 0.957 RESID 63 (E): -1.706 -0.114 ----- 0.365 0.692 -0.147 RESID 64 (V): -8.631 0.557 ----- -3.771 0.020 -0.161 RESID 65 (D): 1.815 0.110 ----- -0.365 -1.241 -0.648 RESID 66 (E): 1.711 0.050 ----- 0.140 0.887 -0.123 RESID 67 (D): -2.321 0.168 ----- -1.865 -0.460 0.061 RESID 68 (G): 0.908 ----- ----- 1.300 ----- -0.565 RESID 69 (S): 0.598 0.059 ----- 0.722 0.920 -0.038 RESID 70 (G): 6.476 ----- ----- 0.498 ----- 2.483 RESID 71 (T): -3.671 0.015 ----- -1.377 1.296 0.229 RESID 72 (V): 3.466 0.340 ----- 0.726 -0.593 0.773 RESID 73 (D): 3.090 0.068 ----- -0.412 -2.320 0.894 RESID 74 (F): -3.190 -0.387 ----- -0.441 -0.373 -0.272 RESID 75 (D): -1.774 -0.228 ----- -0.068 0.786 -1.156 RESID 76 (E): 0.781 0.152 ----- -0.878 0.724 -0.195 RESID 77 (F): 1.371 -0.108 ----- -0.374 0.530 0.399 RESID 78 (L): -1.188 0.081 ----- 0.395 0.510 -0.157 RESID 79 (V): -1.417 0.133 ----- -0.306 0.072 -0.683 RESID 80 (M): 0.824 -0.254 ----- 0.388 1.597 -0.019 RESID 81 (M): -2.731 0.201 ----- -1.063 0.796 0.434 RESID 82 (V): -1.195 0.496 ----- -0.656 0.267 0.268 RESID 83 (R): -0.865 -0.281 ----- -0.632 -0.155 -0.323 RESID 84 (C): -0.763 0.354 ----- -1.752 -0.161 -0.520 RESID 85 (M): ----- 0.236 ----- 0.063 1.888 ----- RESID 86 (K): -0.069 0.462 ----- -2.636 0.999 -0.340 RESID 87 (D): 4.813 0.389 ----- -1.779 0.434 0.184 RESID 88 (D): 2.544 -0.072 ----- 0.998 -0.513 0.677 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 82 Average Difference: 0.090 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 93 Average Difference: -0.063 +/- 0.229 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: 1.041 ppm Count: 87 Average Difference: 0.173 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 0.812 ppm Count: 81 Average Difference: -0.271 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 82 Average Difference: -0.063 +/- 0.528 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.612 0.044 RESID 2 (D): CA 54.796 54.796 57.045 -2.249 RESID 2 (D): CB 41.624 41.624 40.844 0.780 RESID 3 (D): N 122.846 122.846 120.308 2.538 RESID 3 (D): HA 4.489 4.489 4.455 0.034 RESID 3 (D): CA 55.825 55.825 56.425 -0.600 RESID 3 (D): CB 41.421 41.421 40.334 1.087 RESID 3 (D): H 8.509 8.509 8.673 -0.164 RESID 4 (I): N 119.356 119.356 120.595 -1.239 RESID 4 (I): HA 3.916 3.916 3.578 0.338 RESID 4 (I): CA 63.695 63.695 64.386 -0.691 RESID 4 (I): CB 37.856 37.856 37.902 -0.046 RESID 4 (I): H 8.227 8.227 7.535 0.692 RESID 5 (Y): N 121.143 121.143 118.321 2.822 RESID 5 (Y): HA 4.411 4.411 4.064 0.347 RESID 5 (Y): CA 60.139 60.139 61.495 -1.356 RESID 5 (Y): CB 37.788 37.788 37.758 0.029 RESID 5 (Y): H 7.639 7.639 7.572 0.067 RESID 6 (K): N 120.843 120.843 119.370 1.473 RESID 6 (K): HA 3.989 3.989 3.954 0.035 RESID 6 (K): CA 59.578 59.578 59.124 0.454 RESID 6 (K): CB 32.319 32.319 31.966 0.353 RESID 6 (K): H 7.929 7.929 7.596 0.333 RESID 7 (A): N 120.497 120.497 121.198 -0.701 RESID 7 (A): HA 4.144 4.144 4.143 0.001 RESID 7 (A): CA 54.651 54.651 54.932 -0.281 RESID 7 (A): CB 17.978 17.978 18.086 -0.108 RESID 7 (A): H 7.934 7.934 8.349 -0.415 RESID 8 (A): N 119.953 119.953 121.948 -1.995 RESID 8 (A): HA 4.182 4.182 4.037 0.145 RESID 8 (A): CA 54.675 54.675 55.092 -0.417 RESID 8 (A): CB 18.473 18.473 18.136 0.337 RESID 8 (A): H 7.479 7.479 7.954 -0.475 RESID 9 (V): N 119.227 119.227 118.590 0.637 RESID 9 (V): HA 3.561 3.561 3.621 -0.060 RESID 9 (V): CA 66.248 66.248 66.434 -0.186 RESID 9 (V): CB 32.064 32.064 31.343 0.721 RESID 9 (V): H 8.030 8.030 8.137 -0.107 RESID 10 (E): N 118.451 118.451 119.588 -1.137 RESID 10 (E): HA 4.117 4.117 3.977 0.140 RESID 10 (E): CA 58.360 58.360 59.013 -0.653 RESID 10 (E): CB 29.549 29.549 29.789 -0.240 RESID 10 (E): H 7.763 7.763 7.879 -0.116 RESID 11 (Q): N 114.938 114.938 118.063 -3.125 RESID 11 (Q): HA 4.306 4.306 4.113 0.193 RESID 11 (Q): CA 55.612 55.612 57.342 -1.730 RESID 11 (Q): CB 29.388 29.388 29.287 0.101 RESID 11 (Q): H 7.405 7.405 8.029 -0.624 RESID 12 (L): N 120.828 120.828 120.013 0.815 RESID 12 (L): HA 4.531 4.531 4.263 0.268 RESID 12 (L): CA 55.320 55.320 56.426 -1.106 RESID 12 (L): CB 43.126 43.126 42.289 0.837 RESID 12 (L): H 7.385 7.385 7.913 -0.528 RESID 13 (T): N 113.928 113.928 117.093 -3.165 RESID 13 (T): HA 4.445 4.445 4.422 0.023 RESID 13 (T): CA 60.804 60.804 60.964 -0.160 RESID 13 (T): CB 71.151 71.151 70.464 0.687 RESID 13 (T): H 8.930 8.930 9.414 -0.484 RESID 14 (E): N 121.720 121.720 121.991 -0.271 RESID 14 (E): HA 3.988 3.988 4.055 -0.067 RESID 14 (E): CA 59.958 59.958 60.015 -0.057 RESID 14 (E): CB 29.275 29.275 29.213 0.062 RESID 14 (E): H 9.028 9.028 9.026 0.002 RESID 15 (E): N 117.744 117.744 118.563 -0.819 RESID 15 (E): HA 4.063 4.063 4.094 -0.031 RESID 15 (E): CA 60.335 60.335 59.501 0.834 RESID 15 (E): CB 29.160 29.160 29.346 -0.187 RESID 15 (E): H 8.651 8.651 8.697 -0.046 RESID 16 (Q): N 119.476 119.476 118.663 0.813 RESID 16 (Q): HA 3.812 3.812 4.103 -0.291 RESID 16 (Q): CA 59.109 59.109 58.862 0.247 RESID 16 (Q): CB 29.391 29.391 28.827 0.564 RESID 16 (Q): H 7.872 7.872 7.697 0.175 RESID 17 (K): N 118.609 118.609 118.948 -0.339 RESID 17 (K): HA 4.011 4.011 4.205 -0.194 RESID 17 (K): CA 61.873 61.873 60.442 1.431 RESID 17 (K): CB 32.149 32.149 32.201 -0.052 RESID 17 (K): H 8.572 8.572 8.241 0.331 RESID 18 (N): N 117.908 117.908 118.753 -0.845 RESID 18 (N): HA 4.564 4.564 4.461 0.103 RESID 18 (N): CA 56.022 56.022 56.110 -0.088 RESID 18 (N): CB 37.884 37.884 38.192 -0.308 RESID 18 (N): H 8.581 8.581 8.316 0.265 RESID 19 (E): N 123.446 123.446 119.991 3.455 RESID 19 (E): HA 4.178 4.178 4.029 0.149 RESID 19 (E): CA 59.926 59.926 59.257 0.669 RESID 19 (E): CB 29.004 29.004 29.627 -0.623 RESID 19 (E): H 7.993 7.993 8.014 -0.021 RESID 20 (F): N 117.821 117.821 121.294 -3.473 RESID 20 (F): HA 4.922 4.922 4.439 0.483 RESID 20 (F): CA 59.844 59.844 60.558 -0.714 RESID 20 (F): CB 37.902 37.902 38.898 -0.996 RESID 20 (F): H 8.528 8.528 8.149 0.379 RESID 21 (K): N 122.656 122.656 119.087 3.569 RESID 21 (K): HA 4.029 4.029 2.993 1.036 RESID 21 (K): CA 58.695 58.695 59.204 -0.509 RESID 21 (K): CB 31.651 31.651 31.780 -0.129 RESID 21 (K): H 8.929 8.929 7.849 1.080 RESID 22 (A): N 121.479 121.479 121.275 0.204 RESID 22 (A): HA 4.206 4.206 4.112 0.094 RESID 22 (A): CA 55.100 55.100 54.910 0.190 RESID 22 (A): CB 17.866 17.866 18.085 -0.219 RESID 22 (A): H 7.799 7.799 7.549 0.250 RESID 23 (A): HA 4.083 4.083 4.197 -0.114 RESID 23 (A): CA 55.161 55.161 54.987 0.174 RESID 23 (A): CB 18.997 18.997 18.515 0.482 RESID 24 (F): N 121.493 121.493 119.125 2.368 RESID 24 (F): HA 3.473 3.473 3.523 -0.050 RESID 24 (F): CA 62.426 62.426 61.654 0.772 RESID 24 (F): CB 39.779 39.779 39.114 0.665 RESID 24 (F): H 9.053 9.053 8.320 0.733 RESID 25 (D): N 116.518 116.518 119.104 -2.586 RESID 25 (D): HA 4.229 4.229 4.266 -0.037 RESID 25 (D): CA 57.025 57.025 57.895 -0.870 RESID 25 (D): CB 39.863 39.863 41.019 -1.156 RESID 25 (D): H 8.512 8.512 7.968 0.544 RESID 26 (I): N 119.213 119.213 119.002 0.211 RESID 26 (I): HA 3.785 3.785 3.657 0.128 RESID 26 (I): CA 63.688 63.688 64.558 -0.870 RESID 26 (I): CB 37.954 37.954 38.072 -0.118 RESID 26 (I): H 7.221 7.221 7.424 -0.203 RESID 27 (F): N 123.265 123.265 118.796 4.469 RESID 27 (F): HA 4.738 4.738 4.013 0.725 RESID 27 (F): CA 60.009 60.009 61.620 -1.611 RESID 27 (F): CB 40.310 40.310 38.885 1.425 RESID 27 (F): H 8.287 8.287 8.205 0.082 RESID 28 (V): N 106.013 106.013 114.591 -8.578 RESID 28 (V): HA 3.973 3.973 4.374 -0.401 RESID 28 (V): CA 61.298 61.298 61.701 -0.403 RESID 28 (V): CB 31.579 31.579 29.520 2.059 RESID 28 (V): H 7.544 7.544 7.567 -0.023 RESID 29 (L): N 125.830 125.830 120.093 5.737 RESID 29 (L): HA 4.076 4.076 4.202 -0.126 RESID 29 (L): CA 57.516 57.516 57.120 0.396 RESID 29 (L): CB 41.577 41.577 40.822 0.755 RESID 29 (L): H 7.240 7.240 7.791 -0.551 RESID 30 (G): N 112.625 112.625 103.948 8.677 RESID 30 (G): CA 45.409 45.409 44.606 0.803 RESID 30 (G): H 8.879 8.879 8.278 0.601 RESID 31 (A): N 124.424 124.424 123.602 0.822 RESID 31 (A): HA 4.451 4.451 4.661 -0.210 RESID 31 (A): CA 52.173 52.173 51.445 0.728 RESID 31 (A): CB 19.857 19.857 19.687 0.170 RESID 31 (A): H 8.077 8.077 7.986 0.091 RESID 32 (E): N 125.293 125.293 123.402 1.891 RESID 32 (E): HA 4.086 4.086 4.103 -0.017 RESID 32 (E): CA 59.108 59.108 58.647 0.461 RESID 32 (E): CB 29.826 29.826 29.604 0.222 RESID 32 (E): H 9.216 9.216 8.823 0.393 RESID 33 (D): N 115.502 115.502 116.862 -1.360 RESID 33 (D): HA 4.709 4.709 4.665 0.044 RESID 33 (D): CA 52.992 52.992 54.291 -1.300 RESID 33 (D): CB 41.078 41.078 40.789 0.289 RESID 33 (D): H 8.177 8.177 8.167 0.010 RESID 34 (G): N 105.896 105.896 108.683 -2.787 RESID 34 (G): CA 46.638 46.638 45.572 1.066 RESID 34 (G): H 7.588 7.588 7.872 -0.284 RESID 35 (C): N 114.179 114.179 117.357 -3.178 RESID 35 (C): HA 4.989 4.989 4.956 0.033 RESID 35 (C): CA 57.668 57.668 57.348 0.320 RESID 35 (C): CB 31.737 31.737 30.303 1.434 RESID 35 (C): H 7.438 7.438 7.502 -0.064 RESID 36 (I): N 119.578 119.578 125.609 -6.031 RESID 36 (I): HA 3.706 3.706 4.620 -0.914 RESID 36 (I): CA 62.762 62.762 60.938 1.824 RESID 36 (I): CB 39.786 39.786 40.071 -0.285 RESID 36 (I): H 8.847 8.847 8.347 0.500 RESID 37 (S): N 126.282 126.282 121.347 4.935 RESID 37 (S): HA 5.059 5.059 4.983 0.076 RESID 37 (S): CA 57.226 57.226 56.150 1.076 RESID 37 (S): CB 66.983 66.983 65.371 1.613 RESID 37 (S): H 9.462 9.462 8.340 1.122 RESID 38 (T): N 112.015 112.015 114.386 -2.371 RESID 38 (T): HA 3.730 3.730 4.140 -0.410 RESID 38 (T): CA 66.443 66.443 66.059 0.384 RESID 38 (T): CB 67.740 67.740 68.531 -0.791 RESID 38 (T): H 8.796 8.796 8.838 -0.042 RESID 39 (K): N 123.244 123.244 122.290 0.954 RESID 39 (K): HA 4.060 4.060 4.051 0.009 RESID 39 (K): CA 59.557 59.557 60.358 -0.801 RESID 39 (K): CB 32.240 32.240 31.851 0.389 RESID 39 (K): H 8.050 8.050 8.171 -0.121 RESID 40 (E): N 119.359 119.359 118.839 0.520 RESID 40 (E): HA 4.198 4.198 4.071 0.127 RESID 40 (E): CA 60.766 60.766 59.146 1.620 RESID 40 (E): CB 29.914 29.914 29.345 0.569 RESID 40 (E): H 7.750 7.750 8.228 -0.478 RESID 41 (L): N 119.256 119.256 120.830 -1.574 RESID 41 (L): HA 4.198 4.198 4.109 0.089 RESID 41 (L): CA 57.884 57.884 58.098 -0.214 RESID 41 (L): CB 42.578 42.578 41.996 0.582 RESID 41 (L): H 8.349 8.349 8.257 0.092 RESID 42 (G): N 106.053 106.053 106.552 -0.499 RESID 42 (G): CA 48.140 48.140 47.287 0.853 RESID 42 (G): H 8.503 8.503 8.707 -0.204 RESID 43 (K): N 120.946 120.946 122.409 -1.463 RESID 43 (K): HA 4.007 4.007 4.084 -0.077 RESID 43 (K): CA 59.961 59.961 58.766 1.195 RESID 43 (K): CB 32.374 32.374 32.129 0.245 RESID 43 (K): H 7.319 7.319 7.508 -0.189 RESID 44 (V): N 119.639 119.639 120.523 -0.884 RESID 44 (V): HA 3.595 3.595 3.629 -0.034 RESID 44 (V): CA 66.306 66.306 66.133 0.173 RESID 44 (V): CB 31.792 31.792 31.338 0.454 RESID 44 (V): H 7.570 7.570 7.727 -0.157 RESID 45 (M): N 116.846 116.846 118.121 -1.275 RESID 45 (M): HA 4.186 4.186 4.091 0.095 RESID 45 (M): CA 58.345 58.345 58.008 0.337 RESID 45 (M): CB 31.125 31.125 31.334 -0.209 RESID 45 (M): H 8.438 8.438 8.114 0.324 RESID 46 (R): N 118.762 118.762 119.174 -0.412 RESID 46 (R): HA 4.652 4.652 4.243 0.409 RESID 46 (R): CA 59.351 59.351 59.059 0.292 RESID 46 (R): CB 30.055 30.055 30.108 -0.053 RESID 46 (R): H 8.114 8.114 7.679 0.435 RESID 47 (M): N 122.339 122.339 117.100 5.239 RESID 47 (M): HA 4.225 4.225 4.163 0.062 RESID 47 (M): CA 59.117 59.117 58.056 1.061 RESID 47 (M): CB 32.404 32.404 32.422 -0.018 RESID 47 (M): H 7.889 7.889 7.515 0.374 RESID 48 (L): N 117.654 117.654 115.539 2.115 RESID 48 (L): HA 4.408 4.408 4.195 0.213 RESID 48 (L): CA 54.657 54.657 55.510 -0.853 RESID 48 (L): CB 41.779 41.779 42.352 -0.573 RESID 48 (L): H 7.516 7.516 7.734 -0.218 RESID 49 (G): N 107.494 107.494 105.435 2.059 RESID 49 (G): CA 45.899 45.899 44.508 1.391 RESID 49 (G): H 7.875 7.875 7.602 0.273 RESID 50 (Q): N 118.165 118.165 120.574 -2.409 RESID 50 (Q): HA 4.504 4.504 4.503 0.001 RESID 50 (Q): CA 54.062 54.062 54.586 -0.524 RESID 50 (Q): CB 31.096 31.096 31.167 -0.071 RESID 50 (Q): H 8.025 8.025 8.186 -0.161 RESID 51 (N): N 116.752 116.752 119.958 -3.206 RESID 51 (N): HA 5.156 5.156 5.052 0.104 RESID 51 (N): CA 51.184 51.184 51.025 0.159 RESID 51 (N): CB 39.252 39.252 38.570 0.682 RESID 51 (N): H 8.706 8.706 8.580 0.126 RESID 52 (P): HA 4.771 4.771 4.510 0.261 RESID 52 (P): CA 62.223 62.223 62.453 -0.230 RESID 52 (P): CB 32.016 32.016 32.172 -0.156 RESID 53 (T): N 114.441 114.441 110.123 4.318 RESID 53 (T): HA 4.623 4.623 4.614 0.009 RESID 53 (T): CA 60.314 60.314 58.956 1.357 RESID 53 (T): CB 68.422 68.422 68.804 -0.382 RESID 53 (T): H 8.899 8.899 7.943 0.956 RESID 54 (P): HA 4.181 4.181 4.099 0.082 RESID 54 (P): CA 66.187 66.187 65.567 0.620 RESID 54 (P): CB 31.768 31.768 31.599 0.169 RESID 55 (E): N 117.303 117.303 116.634 0.669 RESID 55 (E): HA 4.025 4.025 4.015 0.010 RESID 55 (E): CA 60.510 60.510 59.541 0.969 RESID 55 (E): CB 28.766 28.766 28.574 0.192 RESID 55 (E): H 8.751 8.751 9.038 -0.287 RESID 56 (E): N 121.627 121.627 120.281 1.346 RESID 56 (E): HA 3.997 3.997 4.162 -0.165 RESID 56 (E): CA 59.200 59.200 58.572 0.628 RESID 56 (E): CB 30.049 30.049 29.352 0.697 RESID 56 (E): H 7.813 7.813 7.658 0.155 RESID 57 (L): N 118.921 118.921 120.257 -1.336 RESID 57 (L): HA 4.032 4.032 3.966 0.066 RESID 57 (L): CA 57.774 57.774 57.937 -0.163 RESID 57 (L): CB 42.648 42.648 41.698 0.950 RESID 57 (L): H 8.143 8.143 7.669 0.474 RESID 58 (Q): N 117.966 117.966 118.849 -0.883 RESID 58 (Q): HA 3.706 3.706 3.972 -0.266 RESID 58 (Q): CA 58.237 58.237 58.713 -0.476 RESID 58 (Q): CB 28.483 28.483 28.216 0.267 RESID 58 (Q): H 8.001 8.001 8.095 -0.094 RESID 59 (E): N 119.177 119.177 120.427 -1.250 RESID 59 (E): HA 4.041 4.041 4.026 0.015 RESID 59 (E): CA 59.638 59.638 59.414 0.224 RESID 59 (E): CB 29.430 29.430 29.540 -0.110 RESID 59 (E): H 7.935 7.935 7.926 0.009 RESID 60 (M): N 117.654 117.654 117.748 -0.094 RESID 60 (M): HA 3.936 3.936 4.361 -0.425 RESID 60 (M): CA 59.488 59.488 58.338 1.150 RESID 60 (M): CB 33.570 33.570 32.345 1.225 RESID 60 (M): H 7.640 7.640 8.171 -0.531 RESID 61 (I): N 118.132 118.132 119.850 -1.718 RESID 61 (I): HA 3.355 3.355 3.603 -0.248 RESID 61 (I): CA 64.391 64.391 65.605 -1.214 RESID 61 (I): CB 37.439 37.439 37.593 -0.154 RESID 61 (I): H 7.334 7.334 7.814 -0.480 RESID 62 (D): N 119.480 119.480 120.743 -1.263 RESID 62 (D): HA 4.274 4.274 4.298 -0.024 RESID 62 (D): CA 57.424 57.424 57.130 0.294 RESID 62 (D): CB 40.307 40.307 40.611 -0.304 RESID 62 (D): H 8.754 8.754 8.071 0.683 RESID 63 (E): N 116.032 116.032 118.201 -2.169 RESID 63 (E): HA 4.031 4.031 4.124 -0.093 RESID 63 (E): CA 58.818 58.818 58.648 0.170 RESID 63 (E): CB 30.459 30.459 30.012 0.447 RESID 63 (E): H 7.588 7.588 7.978 -0.390 RESID 64 (V): N 107.386 107.386 114.749 -7.363 RESID 64 (V): HA 4.526 4.526 3.951 0.575 RESID 64 (V): CA 60.594 60.594 63.814 -3.220 RESID 64 (V): CB 32.361 32.361 32.255 0.106 RESID 64 (V): H 7.222 7.222 7.133 0.089 RESID 65 (D): N 121.993 121.993 120.165 1.828 RESID 65 (D): HA 4.660 4.660 4.556 0.104 RESID 65 (D): CA 53.470 53.470 53.801 -0.331 RESID 65 (D): CB 40.397 40.397 41.287 -0.890 RESID 65 (D): H 7.576 7.576 8.310 -0.734 RESID 66 (E): N 128.234 128.234 125.862 2.372 RESID 66 (E): HA 4.180 4.180 4.145 0.035 RESID 66 (E): CA 58.471 58.471 58.314 0.157 RESID 66 (E): CB 30.870 30.870 29.715 1.155 RESID 66 (E): H 8.586 8.586 8.624 -0.038 RESID 67 (D): N 114.535 114.535 115.537 -1.002 RESID 67 (D): HA 4.722 4.722 4.552 0.170 RESID 67 (D): CA 52.428 52.428 54.240 -1.812 RESID 67 (D): CB 40.337 40.337 40.492 -0.155 RESID 67 (D): H 7.969 7.969 8.087 -0.118 RESID 68 (G): N 108.961 108.961 108.443 0.518 RESID 68 (G): CA 47.178 47.178 45.966 1.212 RESID 68 (G): H 7.766 7.766 7.851 -0.085 RESID 69 (S): N 116.683 116.683 116.397 0.286 RESID 69 (S): HA 4.234 4.234 4.166 0.068 RESID 69 (S): CA 60.271 60.271 59.444 0.827 RESID 69 (S): CB 64.864 64.864 64.122 0.742 RESID 69 (S): H 8.469 8.469 8.208 0.261 RESID 70 (G): N 116.564 116.564 110.133 6.431 RESID 70 (G): CA 45.694 45.694 45.296 0.398 RESID 70 (G): H 10.834 10.834 9.178 1.656 RESID 71 (T): N 107.543 107.543 111.100 -3.557 RESID 71 (T): HA 4.891 4.891 5.220 -0.329 RESID 71 (T): CA 58.480 58.480 60.024 -1.544 RESID 71 (T): CB 73.920 73.920 72.479 1.441 RESID 71 (T): H 7.651 7.651 7.667 -0.016 RESID 72 (V): N 126.890 126.890 123.167 3.723 RESID 72 (V): HA 5.068 5.068 4.824 0.244 RESID 72 (V): CA 61.691 61.691 60.105 1.586 RESID 72 (V): CB 33.970 33.970 33.727 0.243 RESID 72 (V): H 9.698 9.698 8.891 0.807 RESID 73 (D): N 129.120 129.120 125.098 4.022 RESID 73 (D): HA 5.154 5.154 4.889 0.265 RESID 73 (D): CA 52.448 52.448 52.548 -0.100 RESID 73 (D): CB 41.552 41.552 42.432 -0.880 RESID 73 (D): H 8.807 8.807 7.852 0.955 RESID 74 (F): N 118.110 118.110 118.331 -0.221 RESID 74 (F): HA 3.333 3.333 3.905 -0.572 RESID 74 (F): CA 61.653 61.653 63.098 -1.445 RESID 74 (F): CB 38.540 38.540 38.917 -0.377 RESID 74 (F): H 8.511 8.511 8.740 -0.229 RESID 75 (D): N 117.145 117.145 118.794 -1.649 RESID 75 (D): HA 3.981 3.981 4.406 -0.425 RESID 75 (D): CA 58.004 58.004 57.811 0.193 RESID 75 (D): CB 40.342 40.342 40.044 0.298 RESID 75 (D): H 7.601 7.601 8.668 -1.067 RESID 76 (E): N 120.605 120.605 120.553 0.052 RESID 76 (E): HA 4.050 4.050 3.950 0.100 RESID 76 (E): CA 58.330 58.330 59.261 -0.931 RESID 76 (E): CB 30.095 30.095 29.759 0.336 RESID 76 (E): H 8.235 8.235 9.559 -1.324 RESID 77 (F): N 123.122 123.122 121.409 1.713 RESID 77 (F): HA 3.975 3.975 4.160 -0.185 RESID 77 (F): CA 60.508 60.508 61.523 -1.015 RESID 77 (F): CB 39.563 39.563 39.394 0.169 RESID 77 (F): H 8.983 8.983 8.559 0.424 RESID 78 (L): N 118.537 118.537 120.243 -1.706 RESID 78 (L): HA 3.289 3.289 3.800 -0.511 RESID 78 (L): CA 58.109 58.109 58.066 0.043 RESID 78 (L): CB 41.480 41.480 41.410 0.070 RESID 78 (L): H 7.842 7.842 8.360 -0.518 RESID 79 (V): N 117.650 117.650 119.063 -1.413 RESID 79 (V): HA 3.271 3.271 3.457 -0.186 RESID 79 (V): CA 66.435 66.435 66.927 -0.492 RESID 79 (V): CB 31.014 31.014 31.014 0.000 RESID 79 (V): H 6.834 6.834 7.884 -1.050 RESID 80 (M): N 120.117 120.117 119.824 0.293 RESID 80 (M): HA 3.550 3.550 3.878 -0.328 RESID 80 (M): CA 59.506 59.506 59.109 0.397 RESID 80 (M): CB 34.002 34.002 32.123 1.879 RESID 80 (M): H 7.990 7.990 7.735 0.255 RESID 81 (M): N 116.622 116.622 119.421 -2.799 RESID 81 (M): HA 4.074 4.074 3.938 0.136 RESID 81 (M): CA 56.657 56.657 59.159 -2.502 RESID 81 (M): CB 32.334 32.334 32.449 -0.115 RESID 81 (M): H 8.148 8.148 7.446 0.702 RESID 82 (V): N 117.651 117.651 119.424 -1.773 RESID 82 (V): HA 3.934 3.934 3.601 0.333 RESID 82 (V): CA 66.177 66.177 66.269 -0.092 RESID 82 (V): CB 31.243 31.243 31.100 0.143 RESID 82 (V): H 8.082 8.082 7.731 0.351 RESID 83 (R): N 120.226 120.226 119.834 0.392 RESID 83 (R): HA 3.821 3.821 4.027 -0.206 RESID 83 (R): CA 59.590 59.590 59.615 -0.025 RESID 83 (R): CB 29.982 29.982 30.285 -0.303 RESID 83 (R): H 8.086 8.086 8.120 -0.034 RESID 84 (C): N 115.892 115.892 116.672 -0.780 RESID 84 (C): HA 4.434 4.434 4.297 0.137 RESID 84 (C): CA 61.537 61.537 61.806 -0.269 RESID 84 (C): CB 27.440 27.440 27.374 0.066 RESID 84 (C): H 7.754 7.754 7.895 -0.141 RESID 85 (M): HA 4.416 4.416 4.220 0.196 RESID 85 (M): CA 57.720 57.720 57.423 0.297 RESID 85 (M): CB 34.275 34.275 31.807 2.468 RESID 86 (K): N 119.961 119.961 116.755 3.206 RESID 86 (K): HA 4.348 4.348 4.361 -0.013 RESID 86 (K): CA 56.728 56.728 55.248 1.480 RESID 86 (K): CB 33.369 33.369 32.339 1.030 RESID 86 (K): H 7.886 7.886 7.531 0.355 RESID 87 (D): N 121.700 121.700 121.712 -0.012 RESID 87 (D): HA 4.721 4.721 4.427 0.294 RESID 87 (D): CA 54.582 54.582 56.099 -1.517 RESID 87 (D): CB 41.302 41.302 40.702 0.600 RESID 87 (D): H 8.219 8.219 7.702 0.517 RESID 88 (D): N 121.739 121.739 123.549 -1.810 RESID 88 (D): HA 4.732 4.732 4.836 -0.104 RESID 88 (D): CA 54.254 54.254 53.617 0.637 RESID 88 (D): CB 41.348 41.348 41.101 0.247 RESID 88 (D): H 8.256 8.256 8.482 -0.226 N HA C CA CB H RESID 3 (D): 2.538 0.034 ----- -0.600 1.087 -0.164 RESID 4 (I): -1.239 0.338 ----- -0.691 -0.046 0.692 RESID 5 (Y): 2.822 0.347 ----- -1.356 0.029 0.067 RESID 6 (K): 1.473 0.035 ----- 0.454 0.353 0.333 RESID 7 (A): -0.701 0.001 ----- -0.281 -0.108 -0.415 RESID 8 (A): -1.995 0.145 ----- -0.417 0.337 -0.475 RESID 9 (V): 0.637 -0.060 ----- -0.186 0.721 -0.107 RESID 10 (E): -1.137 0.140 ----- -0.653 -0.240 -0.116 RESID 11 (Q): -3.125 0.193 ----- -1.730 0.101 -0.624 RESID 12 (L): 0.815 0.268 ----- -1.106 0.837 -0.528 RESID 13 (T): -3.165 0.023 ----- -0.160 0.687 -0.484 RESID 14 (E): -0.271 -0.067 ----- -0.057 0.062 0.002 RESID 15 (E): -0.819 -0.031 ----- 0.834 -0.187 -0.046 RESID 16 (Q): 0.813 -0.291 ----- 0.247 0.564 0.175 RESID 17 (K): -0.339 -0.194 ----- 1.431 -0.052 0.331 RESID 18 (N): -0.845 0.103 ----- -0.088 -0.308 0.265 RESID 19 (E): 3.455 0.149 ----- 0.669 -0.623 -0.021 RESID 20 (F): -3.473 0.483 ----- -0.714 -0.996 0.379 RESID 21 (K): 3.569 1.036 ----- -0.509 -0.129 1.080 RESID 22 (A): 0.204 0.094 ----- 0.190 -0.219 0.250 RESID 23 (A): ----- -0.114 ----- 0.174 0.482 ----- RESID 24 (F): 2.368 -0.050 ----- 0.772 0.665 0.733 RESID 25 (D): -2.586 -0.037 ----- -0.870 -1.156 0.544 RESID 26 (I): 0.211 0.128 ----- -0.870 -0.118 -0.203 RESID 27 (F): 4.469 0.725 ----- -1.611 1.425 0.082 RESID 28 (V): -8.578 -0.401 ----- -0.403 2.059 -0.023 RESID 29 (L): 5.737 -0.126 ----- 0.396 0.755 -0.551 RESID 30 (G): 8.677 ----- ----- 0.803 ----- 0.601 RESID 31 (A): 0.822 -0.210 ----- 0.728 0.170 0.091 RESID 32 (E): 1.891 -0.017 ----- 0.461 0.222 0.393 RESID 33 (D): -1.360 0.044 ----- -1.300 0.289 0.010 RESID 34 (G): -2.787 ----- ----- 1.066 ----- -0.284 RESID 35 (C): -3.178 0.033 ----- 0.320 1.434 -0.064 RESID 36 (I): -6.031 -0.914 ----- 1.824 -0.285 0.500 RESID 37 (S): 4.935 0.076 ----- 1.076 1.613 1.122 RESID 38 (T): -2.371 -0.410 ----- 0.384 -0.791 -0.042 RESID 39 (K): 0.954 0.009 ----- -0.801 0.389 -0.121 RESID 40 (E): 0.520 0.127 ----- 1.620 0.569 -0.478 RESID 41 (L): -1.574 0.089 ----- -0.214 0.582 0.092 RESID 42 (G): -0.499 ----- ----- 0.853 ----- -0.204 RESID 43 (K): -1.463 -0.077 ----- 1.195 0.245 -0.189 RESID 44 (V): -0.884 -0.034 ----- 0.173 0.454 -0.157 RESID 45 (M): -1.275 0.095 ----- 0.337 -0.209 0.324 RESID 46 (R): -0.412 0.409 ----- 0.292 -0.053 0.435 RESID 47 (M): 5.239 0.062 ----- 1.061 -0.018 0.374 RESID 48 (L): 2.115 0.213 ----- -0.853 -0.573 -0.218 RESID 49 (G): 2.059 ----- ----- 1.391 ----- 0.273 RESID 50 (Q): -2.409 0.001 ----- -0.524 -0.071 -0.161 RESID 51 (N): -3.206 0.104 ----- 0.159 0.682 0.126 RESID 52 (P): ----- 0.261 ----- -0.230 -0.156 ----- RESID 53 (T): 4.318 0.009 ----- 1.357 -0.382 0.956 RESID 54 (P): ----- 0.082 ----- 0.620 0.169 ----- RESID 55 (E): 0.669 0.010 ----- 0.969 0.192 -0.287 RESID 56 (E): 1.346 -0.165 ----- 0.628 0.697 0.155 RESID 57 (L): -1.336 0.066 ----- -0.163 0.950 0.474 RESID 58 (Q): -0.883 -0.266 ----- -0.476 0.267 -0.094 RESID 59 (E): -1.250 0.015 ----- 0.224 -0.110 0.009 RESID 60 (M): -0.094 -0.425 ----- 1.150 1.225 -0.531 RESID 61 (I): -1.718 -0.248 ----- -1.214 -0.154 -0.480 RESID 62 (D): -1.263 -0.024 ----- 0.294 -0.304 0.683 RESID 63 (E): -2.169 -0.093 ----- 0.170 0.447 -0.390 RESID 64 (V): -7.363 0.575 ----- -3.220 0.106 0.089 RESID 65 (D): 1.828 0.104 ----- -0.331 -0.890 -0.734 RESID 66 (E): 2.372 0.035 ----- 0.157 1.155 -0.038 RESID 67 (D): -1.002 0.170 ----- -1.812 -0.155 -0.118 RESID 68 (G): 0.518 ----- ----- 1.212 ----- -0.085 RESID 69 (S): 0.286 0.068 ----- 0.827 0.742 0.261 RESID 70 (G): 6.431 ----- ----- 0.398 ----- 1.656 RESID 71 (T): -3.557 -0.329 ----- -1.544 1.441 -0.016 RESID 72 (V): 3.723 0.244 ----- 1.586 0.243 0.807 RESID 73 (D): 4.022 0.265 ----- -0.100 -0.880 0.955 RESID 74 (F): -0.221 -0.572 ----- -1.445 -0.377 -0.229 RESID 75 (D): -1.649 -0.425 ----- 0.193 0.298 -1.067 RESID 76 (E): 0.052 0.100 ----- -0.931 0.336 -1.324 RESID 77 (F): 1.713 -0.185 ----- -1.015 0.169 0.424 RESID 78 (L): -1.706 -0.511 ----- 0.043 0.070 -0.518 RESID 79 (V): -1.413 -0.186 ----- -0.492 0.000 -1.050 RESID 80 (M): 0.293 -0.328 ----- 0.397 1.879 0.255 RESID 81 (M): -2.799 0.136 ----- -2.502 -0.115 0.702 RESID 82 (V): -1.773 0.333 ----- -0.092 0.143 0.351 RESID 83 (R): 0.392 -0.206 ----- -0.025 -0.303 -0.034 RESID 84 (C): -0.780 0.137 ----- -0.269 0.066 -0.141 RESID 85 (M): ----- 0.196 ----- 0.297 2.468 ----- RESID 86 (K): 3.206 -0.013 ----- 1.480 1.030 0.355 RESID 87 (D): -0.012 0.294 ----- -1.517 0.600 0.517 RESID 88 (D): -1.810 -0.104 ----- 0.637 0.247 -0.226 DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 82 Average Difference: 0.013 +/- 2.871 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 93 Average Difference: -0.035 +/- 0.276 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: 0.985 ppm Count: 87 Average Difference: 0.047 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.727 ppm Count: 81 Average Difference: -0.278 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 82 Average Difference: -0.060 +/- 0.503 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.499 0.157 RESID 2 (D): CA 54.796 54.796 55.585 -0.789 RESID 2 (D): CB 41.624 41.624 40.462 1.162 RESID 3 (D): N 122.846 122.846 120.242 2.604 RESID 3 (D): HA 4.489 4.489 4.390 0.099 RESID 3 (D): CA 55.825 55.825 56.358 -0.533 RESID 3 (D): CB 41.421 41.421 39.695 1.726 RESID 3 (D): H 8.509 8.509 8.679 -0.170 RESID 4 (I): N 119.356 119.356 120.907 -1.551 RESID 4 (I): HA 3.916 3.916 3.587 0.329 RESID 4 (I): CA 63.695 63.695 65.019 -1.324 RESID 4 (I): CB 37.856 37.856 37.824 0.032 RESID 4 (I): H 8.227 8.227 7.577 0.650 RESID 5 (Y): N 121.143 121.143 118.277 2.866 RESID 5 (Y): HA 4.411 4.411 4.068 0.343 RESID 5 (Y): CA 60.139 60.139 62.145 -2.006 RESID 5 (Y): CB 37.788 37.788 37.862 -0.074 RESID 5 (Y): H 7.639 7.639 8.164 -0.525 RESID 6 (K): N 120.843 120.843 120.840 0.003 RESID 6 (K): HA 3.989 3.989 3.877 0.112 RESID 6 (K): CA 59.578 59.578 59.924 -0.346 RESID 6 (K): CB 32.319 32.319 32.401 -0.082 RESID 6 (K): H 7.929 7.929 8.410 -0.481 RESID 7 (A): N 120.497 120.497 120.970 -0.473 RESID 7 (A): HA 4.144 4.144 4.097 0.047 RESID 7 (A): CA 54.651 54.651 54.962 -0.311 RESID 7 (A): CB 17.978 17.978 18.050 -0.072 RESID 7 (A): H 7.934 7.934 8.279 -0.345 RESID 8 (A): N 119.953 119.953 121.725 -1.772 RESID 8 (A): HA 4.182 4.182 4.006 0.176 RESID 8 (A): CA 54.675 54.675 55.059 -0.384 RESID 8 (A): CB 18.473 18.473 18.169 0.304 RESID 8 (A): H 7.479 7.479 7.956 -0.477 RESID 9 (V): N 119.227 119.227 117.761 1.466 RESID 9 (V): HA 3.561 3.561 3.633 -0.072 RESID 9 (V): CA 66.248 66.248 66.556 -0.308 RESID 9 (V): CB 32.064 32.064 31.311 0.753 RESID 9 (V): H 8.030 8.030 8.263 -0.233 RESID 10 (E): N 118.451 118.451 117.977 0.474 RESID 10 (E): HA 4.117 4.117 4.158 -0.041 RESID 10 (E): CA 58.360 58.360 58.401 -0.041 RESID 10 (E): CB 29.549 29.549 29.719 -0.170 RESID 10 (E): H 7.763 7.763 8.047 -0.284 RESID 11 (Q): N 114.938 114.938 116.836 -1.898 RESID 11 (Q): HA 4.306 4.306 4.140 0.166 RESID 11 (Q): CA 55.612 55.612 56.535 -0.923 RESID 11 (Q): CB 29.388 29.388 29.262 0.126 RESID 11 (Q): H 7.405 7.405 8.010 -0.605 RESID 12 (L): N 120.828 120.828 120.334 0.494 RESID 12 (L): HA 4.531 4.531 4.119 0.412 RESID 12 (L): CA 55.320 55.320 55.787 -0.467 RESID 12 (L): CB 43.126 43.126 42.677 0.449 RESID 12 (L): H 7.385 7.385 7.421 -0.036 RESID 13 (T): N 113.928 113.928 114.775 -0.847 RESID 13 (T): HA 4.445 4.445 4.398 0.047 RESID 13 (T): CA 60.804 60.804 61.221 -0.417 RESID 13 (T): CB 71.151 71.151 70.038 1.113 RESID 13 (T): H 8.930 8.930 7.978 0.952 RESID 14 (E): N 121.720 121.720 122.347 -0.627 RESID 14 (E): HA 3.988 3.988 3.972 0.016 RESID 14 (E): CA 59.958 59.958 60.396 -0.438 RESID 14 (E): CB 29.275 29.275 29.578 -0.303 RESID 14 (E): H 9.028 9.028 8.949 0.079 RESID 15 (E): N 117.744 117.744 118.907 -1.163 RESID 15 (E): HA 4.063 4.063 4.049 0.014 RESID 15 (E): CA 60.335 60.335 59.567 0.768 RESID 15 (E): CB 29.160 29.160 29.343 -0.183 RESID 15 (E): H 8.651 8.651 8.612 0.039 RESID 16 (Q): N 119.476 119.476 118.622 0.854 RESID 16 (Q): HA 3.812 3.812 4.086 -0.274 RESID 16 (Q): CA 59.109 59.109 58.854 0.255 RESID 16 (Q): CB 29.391 29.391 28.755 0.636 RESID 16 (Q): H 7.872 7.872 7.807 0.065 RESID 17 (K): N 118.609 118.609 119.692 -1.083 RESID 17 (K): HA 4.011 4.011 4.256 -0.245 RESID 17 (K): CA 61.873 61.873 59.357 2.516 RESID 17 (K): CB 32.149 32.149 32.155 -0.006 RESID 17 (K): H 8.572 8.572 7.972 0.600 RESID 18 (N): N 117.908 117.908 118.685 -0.777 RESID 18 (N): HA 4.564 4.564 4.533 0.031 RESID 18 (N): CA 56.022 56.022 56.180 -0.158 RESID 18 (N): CB 37.884 37.884 38.006 -0.122 RESID 18 (N): H 8.581 8.581 8.432 0.149 RESID 19 (E): N 123.446 123.446 120.067 3.379 RESID 19 (E): HA 4.178 4.178 4.095 0.083 RESID 19 (E): CA 59.926 59.926 59.490 0.436 RESID 19 (E): CB 29.004 29.004 29.585 -0.581 RESID 19 (E): H 7.993 7.993 8.206 -0.213 RESID 20 (F): N 117.821 117.821 120.192 -2.371 RESID 20 (F): HA 4.922 4.922 4.424 0.498 RESID 20 (F): CA 59.844 59.844 60.037 -0.193 RESID 20 (F): CB 37.902 37.902 39.257 -1.355 RESID 20 (F): H 8.528 8.528 8.168 0.360 RESID 21 (K): N 122.656 122.656 120.275 2.381 RESID 21 (K): HA 4.029 4.029 2.926 1.103 RESID 21 (K): CA 58.695 58.695 59.200 -0.505 RESID 21 (K): CB 31.651 31.651 32.155 -0.504 RESID 21 (K): H 8.929 8.929 8.200 0.729 RESID 22 (A): N 121.479 121.479 120.465 1.014 RESID 22 (A): HA 4.206 4.206 4.061 0.145 RESID 22 (A): CA 55.100 55.100 54.926 0.173 RESID 22 (A): CB 17.866 17.866 18.028 -0.162 RESID 22 (A): H 7.799 7.799 7.778 0.021 RESID 23 (A): HA 4.083 4.083 4.100 -0.017 RESID 23 (A): CA 55.161 55.161 54.802 0.359 RESID 23 (A): CB 18.997 18.997 18.312 0.685 RESID 24 (F): N 121.493 121.493 119.346 2.147 RESID 24 (F): HA 3.473 3.473 3.802 -0.329 RESID 24 (F): CA 62.426 62.426 61.492 0.934 RESID 24 (F): CB 39.779 39.779 38.951 0.828 RESID 24 (F): H 9.053 9.053 7.942 1.111 RESID 25 (D): N 116.518 116.518 119.440 -2.922 RESID 25 (D): HA 4.229 4.229 4.251 -0.022 RESID 25 (D): CA 57.025 57.025 57.215 -0.190 RESID 25 (D): CB 39.863 39.863 40.635 -0.772 RESID 25 (D): H 8.512 8.512 7.894 0.618 RESID 26 (I): N 119.213 119.213 119.330 -0.117 RESID 26 (I): HA 3.785 3.785 3.599 0.186 RESID 26 (I): CA 63.688 63.688 64.710 -1.022 RESID 26 (I): CB 37.954 37.954 37.987 -0.033 RESID 26 (I): H 7.221 7.221 7.485 -0.264 RESID 27 (F): N 123.265 123.265 118.268 4.997 RESID 27 (F): HA 4.738 4.738 4.140 0.598 RESID 27 (F): CA 60.009 60.009 61.352 -1.343 RESID 27 (F): CB 40.310 40.310 39.279 1.031 RESID 27 (F): H 8.287 8.287 8.173 0.114 RESID 28 (V): N 106.013 106.013 113.776 -7.763 RESID 28 (V): HA 3.973 3.973 4.364 -0.391 RESID 28 (V): CA 61.298 61.298 60.525 0.773 RESID 28 (V): CB 31.579 31.579 30.293 1.286 RESID 28 (V): H 7.544 7.544 7.764 -0.220 RESID 29 (L): N 125.830 125.830 119.579 6.251 RESID 29 (L): HA 4.076 4.076 4.111 -0.035 RESID 29 (L): CA 57.516 57.516 55.697 1.819 RESID 29 (L): CB 41.577 41.577 38.883 2.694 RESID 29 (L): H 7.240 7.240 7.407 -0.167 RESID 30 (G): N 112.625 112.625 108.249 4.376 RESID 30 (G): CA 45.409 45.409 45.004 0.405 RESID 30 (G): H 8.879 8.879 8.327 0.552 RESID 31 (A): N 124.424 124.424 121.875 2.549 RESID 31 (A): HA 4.451 4.451 4.186 0.265 RESID 31 (A): CA 52.173 52.173 52.332 -0.159 RESID 31 (A): CB 19.857 19.857 19.341 0.516 RESID 31 (A): H 8.077 8.077 7.898 0.179 RESID 32 (E): N 125.293 125.293 122.769 2.524 RESID 32 (E): HA 4.086 4.086 3.999 0.087 RESID 32 (E): CA 59.108 59.108 59.058 0.050 RESID 32 (E): CB 29.826 29.826 29.736 0.090 RESID 32 (E): H 9.216 9.216 8.871 0.345 RESID 33 (D): N 115.502 115.502 117.390 -1.888 RESID 33 (D): HA 4.709 4.709 4.619 0.090 RESID 33 (D): CA 52.992 52.992 54.133 -1.141 RESID 33 (D): CB 41.078 41.078 40.411 0.667 RESID 33 (D): H 8.177 8.177 8.215 -0.038 RESID 34 (G): N 105.896 105.896 108.721 -2.825 RESID 34 (G): CA 46.638 46.638 45.234 1.404 RESID 34 (G): H 7.588 7.588 7.987 -0.399 RESID 35 (C): N 114.179 114.179 117.669 -3.490 RESID 35 (C): HA 4.989 4.989 4.823 0.166 RESID 35 (C): CA 57.668 57.668 57.781 -0.113 RESID 35 (C): CB 31.737 31.737 31.589 0.148 RESID 35 (C): H 7.438 7.438 8.679 -1.241 RESID 36 (I): N 119.578 119.578 123.260 -3.682 RESID 36 (I): HA 3.706 3.706 4.213 -0.507 RESID 36 (I): CA 62.762 62.762 62.047 0.715 RESID 36 (I): CB 39.786 39.786 37.765 2.021 RESID 36 (I): H 8.847 8.847 8.339 0.508 RESID 37 (S): N 126.282 126.282 122.548 3.734 RESID 37 (S): HA 5.059 5.059 5.097 -0.038 RESID 37 (S): CA 57.226 57.226 56.307 0.919 RESID 37 (S): CB 66.983 66.983 65.776 1.207 RESID 37 (S): H 9.462 9.462 8.321 1.141 RESID 38 (T): N 112.015 112.015 113.522 -1.507 RESID 38 (T): HA 3.730 3.730 4.075 -0.345 RESID 38 (T): CA 66.443 66.443 65.796 0.647 RESID 38 (T): CB 67.740 67.740 68.251 -0.511 RESID 38 (T): H 8.796 8.796 8.851 -0.055 RESID 39 (K): N 123.244 123.244 121.375 1.869 RESID 39 (K): HA 4.060 4.060 4.045 0.015 RESID 39 (K): CA 59.557 59.557 59.583 -0.026 RESID 39 (K): CB 32.240 32.240 32.180 0.060 RESID 39 (K): H 8.050 8.050 7.503 0.547 RESID 40 (E): N 119.359 119.359 119.489 -0.130 RESID 40 (E): HA 4.198 4.198 4.108 0.090 RESID 40 (E): CA 60.766 60.766 58.838 1.928 RESID 40 (E): CB 29.914 29.914 29.435 0.479 RESID 40 (E): H 7.750 7.750 7.676 0.074 RESID 41 (L): N 119.256 119.256 120.554 -1.298 RESID 41 (L): HA 4.198 4.198 4.204 -0.006 RESID 41 (L): CA 57.884 57.884 58.376 -0.492 RESID 41 (L): CB 42.578 42.578 41.731 0.847 RESID 41 (L): H 8.349 8.349 8.455 -0.106 RESID 42 (G): N 106.053 106.053 106.721 -0.668 RESID 42 (G): CA 48.140 48.140 47.301 0.839 RESID 42 (G): H 8.503 8.503 8.251 0.252 RESID 43 (K): N 120.946 120.946 122.566 -1.620 RESID 43 (K): HA 4.007 4.007 4.075 -0.068 RESID 43 (K): CA 59.961 59.961 58.729 1.232 RESID 43 (K): CB 32.374 32.374 32.156 0.219 RESID 43 (K): H 7.319 7.319 7.459 -0.140 RESID 44 (V): N 119.639 119.639 120.461 -0.822 RESID 44 (V): HA 3.595 3.595 3.643 -0.048 RESID 44 (V): CA 66.306 66.306 65.762 0.544 RESID 44 (V): CB 31.792 31.792 31.359 0.433 RESID 44 (V): H 7.570 7.570 7.895 -0.325 RESID 45 (M): N 116.846 116.846 117.530 -0.684 RESID 45 (M): HA 4.186 4.186 4.134 0.052 RESID 45 (M): CA 58.345 58.345 57.627 0.718 RESID 45 (M): CB 31.125 31.125 31.345 -0.220 RESID 45 (M): H 8.438 8.438 8.588 -0.150 RESID 46 (R): N 118.762 118.762 119.472 -0.710 RESID 46 (R): HA 4.652 4.652 4.017 0.635 RESID 46 (R): CA 59.351 59.351 59.345 0.006 RESID 46 (R): CB 30.055 30.055 30.098 -0.043 RESID 46 (R): H 8.114 8.114 7.815 0.299 RESID 47 (M): N 122.339 122.339 117.653 4.686 RESID 47 (M): HA 4.225 4.225 4.160 0.065 RESID 47 (M): CA 59.117 59.117 58.266 0.851 RESID 47 (M): CB 32.404 32.404 32.409 -0.005 RESID 47 (M): H 7.889 7.889 7.480 0.409 RESID 48 (L): N 117.654 117.654 118.087 -0.433 RESID 48 (L): HA 4.408 4.408 4.207 0.201 RESID 48 (L): CA 54.657 54.657 55.606 -0.949 RESID 48 (L): CB 41.779 41.779 42.198 -0.419 RESID 48 (L): H 7.516 7.516 7.417 0.099 RESID 49 (G): N 107.494 107.494 105.096 2.398 RESID 49 (G): CA 45.899 45.899 44.601 1.298 RESID 49 (G): H 7.875 7.875 7.697 0.178 RESID 50 (Q): N 118.165 118.165 120.175 -2.010 RESID 50 (Q): HA 4.504 4.504 4.550 -0.046 RESID 50 (Q): CA 54.062 54.062 54.500 -0.438 RESID 50 (Q): CB 31.096 31.096 30.732 0.364 RESID 50 (Q): H 8.025 8.025 7.816 0.209 RESID 51 (N): N 116.752 116.752 121.735 -4.983 RESID 51 (N): HA 5.156 5.156 5.040 0.116 RESID 51 (N): CA 51.184 51.184 50.198 0.986 RESID 51 (N): CB 39.252 39.252 39.237 0.015 RESID 51 (N): H 8.706 8.706 8.610 0.096 RESID 52 (P): HA 4.771 4.771 4.692 0.079 RESID 52 (P): CA 62.223 62.223 62.617 -0.394 RESID 52 (P): CB 32.016 32.016 32.147 -0.131 RESID 53 (T): N 114.441 114.441 109.623 4.818 RESID 53 (T): HA 4.623 4.623 4.610 0.013 RESID 53 (T): CA 60.314 60.314 59.452 0.862 RESID 53 (T): CB 68.422 68.422 68.982 -0.560 RESID 53 (T): H 8.899 8.899 8.005 0.894 RESID 54 (P): HA 4.181 4.181 4.212 -0.031 RESID 54 (P): CA 66.187 66.187 65.201 0.986 RESID 54 (P): CB 31.768 31.768 31.920 -0.152 RESID 55 (E): N 117.303 117.303 117.745 -0.442 RESID 55 (E): HA 4.025 4.025 4.065 -0.040 RESID 55 (E): CA 60.510 60.510 59.404 1.106 RESID 55 (E): CB 28.766 28.766 28.693 0.073 RESID 55 (E): H 8.751 8.751 8.932 -0.181 RESID 56 (E): N 121.627 121.627 120.130 1.497 RESID 56 (E): HA 3.997 3.997 4.394 -0.397 RESID 56 (E): CA 59.200 59.200 58.226 0.974 RESID 56 (E): CB 30.049 30.049 29.014 1.035 RESID 56 (E): H 7.813 7.813 7.654 0.159 RESID 57 (L): N 118.921 118.921 121.490 -2.569 RESID 57 (L): HA 4.032 4.032 4.036 -0.004 RESID 57 (L): CA 57.774 57.774 57.962 -0.188 RESID 57 (L): CB 42.648 42.648 41.589 1.059 RESID 57 (L): H 8.143 8.143 7.616 0.527 RESID 58 (Q): N 117.966 117.966 119.302 -1.336 RESID 58 (Q): HA 3.706 3.706 3.966 -0.260 RESID 58 (Q): CA 58.237 58.237 59.239 -1.002 RESID 58 (Q): CB 28.483 28.483 28.696 -0.213 RESID 58 (Q): H 8.001 8.001 7.931 0.070 RESID 59 (E): N 119.177 119.177 119.881 -0.704 RESID 59 (E): HA 4.041 4.041 4.051 -0.010 RESID 59 (E): CA 59.638 59.638 59.323 0.315 RESID 59 (E): CB 29.430 29.430 29.472 -0.042 RESID 59 (E): H 7.935 7.935 7.689 0.246 RESID 60 (M): N 117.654 117.654 118.878 -1.224 RESID 60 (M): HA 3.936 3.936 4.115 -0.179 RESID 60 (M): CA 59.488 59.488 59.636 -0.148 RESID 60 (M): CB 33.570 33.570 32.882 0.688 RESID 60 (M): H 7.640 7.640 8.144 -0.504 RESID 61 (I): N 118.132 118.132 120.652 -2.520 RESID 61 (I): HA 3.355 3.355 3.538 -0.183 RESID 61 (I): CA 64.391 64.391 65.478 -1.087 RESID 61 (I): CB 37.439 37.439 37.485 -0.046 RESID 61 (I): H 7.334 7.334 7.709 -0.375 RESID 62 (D): N 119.480 119.480 120.301 -0.821 RESID 62 (D): HA 4.274 4.274 4.403 -0.129 RESID 62 (D): CA 57.424 57.424 57.062 0.362 RESID 62 (D): CB 40.307 40.307 40.131 0.176 RESID 62 (D): H 8.754 8.754 8.337 0.417 RESID 63 (E): N 116.032 116.032 118.851 -2.819 RESID 63 (E): HA 4.031 4.031 4.069 -0.038 RESID 63 (E): CA 58.818 58.818 58.961 -0.143 RESID 63 (E): CB 30.459 30.459 30.086 0.373 RESID 63 (E): H 7.588 7.588 8.003 -0.415 RESID 64 (V): N 107.386 107.386 117.031 -9.645 RESID 64 (V): HA 4.526 4.526 3.845 0.681 RESID 64 (V): CA 60.594 60.594 64.287 -3.693 RESID 64 (V): CB 32.361 32.361 32.395 -0.034 RESID 64 (V): H 7.222 7.222 7.486 -0.264 RESID 65 (D): N 121.993 121.993 119.623 2.370 RESID 65 (D): HA 4.660 4.660 4.475 0.185 RESID 65 (D): CA 53.470 53.470 53.883 -0.413 RESID 65 (D): CB 40.397 40.397 41.217 -0.820 RESID 65 (D): H 7.576 7.576 8.072 -0.496 RESID 66 (E): N 128.234 128.234 125.439 2.795 RESID 66 (E): HA 4.180 4.180 4.016 0.164 RESID 66 (E): CA 58.471 58.471 58.576 -0.105 RESID 66 (E): CB 30.870 30.870 29.915 0.955 RESID 66 (E): H 8.586 8.586 8.676 -0.090 RESID 67 (D): N 114.535 114.535 114.700 -0.165 RESID 67 (D): HA 4.722 4.722 4.614 0.108 RESID 67 (D): CA 52.428 52.428 53.903 -1.474 RESID 67 (D): CB 40.337 40.337 40.391 -0.054 RESID 67 (D): H 7.969 7.969 8.187 -0.218 RESID 68 (G): N 108.961 108.961 107.499 1.462 RESID 68 (G): CA 47.178 47.178 45.869 1.309 RESID 68 (G): H 7.766 7.766 7.624 0.142 RESID 69 (S): N 116.683 116.683 115.940 0.743 RESID 69 (S): HA 4.234 4.234 4.118 0.116 RESID 69 (S): CA 60.271 60.271 60.308 -0.037 RESID 69 (S): CB 64.864 64.864 63.864 1.000 RESID 69 (S): H 8.469 8.469 8.499 -0.030 RESID 70 (G): N 116.564 116.564 109.291 7.273 RESID 70 (G): CA 45.694 45.694 45.295 0.399 RESID 70 (G): H 10.834 10.834 8.295 2.539 RESID 71 (T): N 107.543 107.543 111.517 -3.974 RESID 71 (T): HA 4.891 4.891 5.060 -0.169 RESID 71 (T): CA 58.480 58.480 59.810 -1.330 RESID 71 (T): CB 73.920 73.920 72.602 1.318 RESID 71 (T): H 7.651 7.651 7.263 0.388 RESID 72 (V): N 126.890 126.890 122.129 4.761 RESID 72 (V): HA 5.068 5.068 4.829 0.239 RESID 72 (V): CA 61.691 61.691 60.978 0.713 RESID 72 (V): CB 33.970 33.970 33.284 0.686 RESID 72 (V): H 9.698 9.698 9.067 0.631 RESID 73 (D): N 129.120 129.120 127.027 2.093 RESID 73 (D): HA 5.154 5.154 5.135 0.019 RESID 73 (D): CA 52.448 52.448 52.798 -0.350 RESID 73 (D): CB 41.552 41.552 42.909 -1.357 RESID 73 (D): H 8.807 8.807 8.995 -0.188 RESID 74 (F): N 118.110 118.110 120.990 -2.880 RESID 74 (F): HA 3.333 3.333 3.781 -0.448 RESID 74 (F): CA 61.653 61.653 62.468 -0.815 RESID 74 (F): CB 38.540 38.540 39.174 -0.634 RESID 74 (F): H 8.511 8.511 8.921 -0.410 RESID 75 (D): N 117.145 117.145 118.779 -1.634 RESID 75 (D): HA 3.981 3.981 4.456 -0.475 RESID 75 (D): CA 58.004 58.004 57.842 0.162 RESID 75 (D): CB 40.342 40.342 39.681 0.661 RESID 75 (D): H 7.601 7.601 8.775 -1.174 RESID 76 (E): N 120.605 120.605 120.051 0.554 RESID 76 (E): HA 4.050 4.050 3.966 0.084 RESID 76 (E): CA 58.330 58.330 59.354 -1.024 RESID 76 (E): CB 30.095 30.095 29.335 0.760 RESID 76 (E): H 8.235 8.235 8.546 -0.311 RESID 77 (F): N 123.122 123.122 121.049 2.073 RESID 77 (F): HA 3.975 3.975 4.087 -0.112 RESID 77 (F): CA 60.508 60.508 61.627 -1.119 RESID 77 (F): CB 39.563 39.563 39.245 0.318 RESID 77 (F): H 8.983 8.983 8.540 0.443 RESID 78 (L): N 118.537 118.537 119.112 -0.575 RESID 78 (L): HA 3.289 3.289 3.354 -0.065 RESID 78 (L): CA 58.109 58.109 57.953 0.156 RESID 78 (L): CB 41.480 41.480 41.324 0.156 RESID 78 (L): H 7.842 7.842 7.485 0.357 RESID 79 (V): N 117.650 117.650 119.059 -1.409 RESID 79 (V): HA 3.271 3.271 3.554 -0.283 RESID 79 (V): CA 66.435 66.435 66.556 -0.121 RESID 79 (V): CB 31.014 31.014 31.096 -0.082 RESID 79 (V): H 6.834 6.834 7.620 -0.786 RESID 80 (M): N 120.117 120.117 119.797 0.320 RESID 80 (M): HA 3.550 3.550 3.968 -0.418 RESID 80 (M): CA 59.506 59.506 58.113 1.393 RESID 80 (M): CB 34.002 34.002 31.752 2.251 RESID 80 (M): H 7.990 7.990 7.910 0.080 RESID 81 (M): N 116.622 116.622 119.651 -3.029 RESID 81 (M): HA 4.074 4.074 3.965 0.109 RESID 81 (M): CA 56.657 56.657 58.288 -1.631 RESID 81 (M): CB 32.334 32.334 31.474 0.860 RESID 81 (M): H 8.148 8.148 8.076 0.072 RESID 82 (V): N 117.651 117.651 119.000 -1.349 RESID 82 (V): HA 3.934 3.934 3.609 0.325 RESID 82 (V): CA 66.177 66.177 66.174 0.003 RESID 82 (V): CB 31.243 31.243 31.078 0.165 RESID 82 (V): H 8.082 8.082 7.883 0.199 RESID 83 (R): N 120.226 120.226 120.807 -0.581 RESID 83 (R): HA 3.821 3.821 4.133 -0.312 RESID 83 (R): CA 59.590 59.590 59.666 -0.076 RESID 83 (R): CB 29.982 29.982 30.027 -0.045 RESID 83 (R): H 8.086 8.086 8.125 -0.039 RESID 84 (C): N 115.892 115.892 118.589 -2.697 RESID 84 (C): HA 4.434 4.434 4.409 0.025 RESID 84 (C): CA 61.537 61.537 61.865 -0.329 RESID 84 (C): CB 27.440 27.440 27.040 0.400 RESID 84 (C): H 7.754 7.754 8.369 -0.615 RESID 85 (M): HA 4.416 4.416 4.163 0.253 RESID 85 (M): CA 57.720 57.720 58.129 -0.409 RESID 85 (M): CB 34.275 34.275 32.428 1.847 RESID 86 (K): N 119.961 119.961 117.550 2.411 RESID 86 (K): HA 4.348 4.348 4.108 0.240 RESID 86 (K): CA 56.728 56.728 57.891 -1.163 RESID 86 (K): CB 33.369 33.369 32.984 0.385 RESID 86 (K): H 7.886 7.886 7.651 0.235 RESID 87 (D): N 121.700 121.700 118.116 3.584 RESID 87 (D): HA 4.721 4.721 4.800 -0.079 RESID 87 (D): CA 54.582 54.582 53.536 1.046 RESID 87 (D): CB 41.302 41.302 44.807 -3.505 RESID 87 (D): H 8.219 8.219 7.819 0.400 RESID 88 (D): N 121.739 121.739 121.738 0.001 RESID 88 (D): HA 4.732 4.732 4.913 -0.181 RESID 88 (D): CA 54.254 54.254 52.944 1.310 RESID 88 (D): CB 41.348 41.348 39.882 1.466 RESID 88 (D): H 8.256 8.256 8.467 -0.211 N HA C CA CB H RESID 3 (D): 2.604 0.099 ----- -0.533 1.726 -0.170 RESID 4 (I): -1.551 0.329 ----- -1.324 0.032 0.650 RESID 5 (Y): 2.866 0.343 ----- -2.006 -0.074 -0.525 RESID 6 (K): 0.003 0.112 ----- -0.346 -0.082 -0.481 RESID 7 (A): -0.473 0.047 ----- -0.311 -0.072 -0.345 RESID 8 (A): -1.772 0.176 ----- -0.384 0.304 -0.477 RESID 9 (V): 1.466 -0.072 ----- -0.308 0.753 -0.233 RESID 10 (E): 0.474 -0.041 ----- -0.041 -0.170 -0.284 RESID 11 (Q): -1.898 0.166 ----- -0.923 0.126 -0.605 RESID 12 (L): 0.494 0.412 ----- -0.467 0.449 -0.036 RESID 13 (T): -0.847 0.047 ----- -0.417 1.113 0.952 RESID 14 (E): -0.627 0.016 ----- -0.438 -0.303 0.079 RESID 15 (E): -1.163 0.014 ----- 0.768 -0.183 0.039 RESID 16 (Q): 0.854 -0.274 ----- 0.255 0.636 0.065 RESID 17 (K): -1.083 -0.245 ----- 2.516 -0.006 0.600 RESID 18 (N): -0.777 0.031 ----- -0.158 -0.122 0.149 RESID 19 (E): 3.379 0.083 ----- 0.436 -0.581 -0.213 RESID 20 (F): -2.371 0.498 ----- -0.193 -1.355 0.360 RESID 21 (K): 2.381 1.103 ----- -0.505 -0.504 0.729 RESID 22 (A): 1.014 0.145 ----- 0.173 -0.162 0.021 RESID 23 (A): ----- -0.017 ----- 0.359 0.685 ----- RESID 24 (F): 2.147 -0.329 ----- 0.934 0.828 1.111 RESID 25 (D): -2.922 -0.022 ----- -0.190 -0.772 0.618 RESID 26 (I): -0.117 0.186 ----- -1.022 -0.033 -0.264 RESID 27 (F): 4.997 0.598 ----- -1.343 1.031 0.114 RESID 28 (V): -7.763 -0.391 ----- 0.773 1.286 -0.220 RESID 29 (L): 6.251 -0.035 ----- 1.819 2.694 -0.167 RESID 30 (G): 4.376 ----- ----- 0.405 ----- 0.552 RESID 31 (A): 2.549 0.265 ----- -0.159 0.516 0.179 RESID 32 (E): 2.524 0.087 ----- 0.050 0.090 0.345 RESID 33 (D): -1.888 0.090 ----- -1.141 0.667 -0.038 RESID 34 (G): -2.825 ----- ----- 1.404 ----- -0.399 RESID 35 (C): -3.490 0.166 ----- -0.113 0.148 -1.241 RESID 36 (I): -3.682 -0.507 ----- 0.715 2.021 0.508 RESID 37 (S): 3.734 -0.038 ----- 0.919 1.207 1.141 RESID 38 (T): -1.507 -0.345 ----- 0.647 -0.511 -0.055 RESID 39 (K): 1.869 0.015 ----- -0.026 0.060 0.547 RESID 40 (E): -0.130 0.090 ----- 1.928 0.479 0.074 RESID 41 (L): -1.298 -0.006 ----- -0.492 0.847 -0.106 RESID 42 (G): -0.668 ----- ----- 0.839 ----- 0.252 RESID 43 (K): -1.620 -0.068 ----- 1.232 0.219 -0.140 RESID 44 (V): -0.822 -0.048 ----- 0.544 0.433 -0.325 RESID 45 (M): -0.684 0.052 ----- 0.718 -0.220 -0.150 RESID 46 (R): -0.710 0.635 ----- 0.006 -0.043 0.299 RESID 47 (M): 4.686 0.065 ----- 0.851 -0.005 0.409 RESID 48 (L): -0.433 0.201 ----- -0.949 -0.419 0.099 RESID 49 (G): 2.398 ----- ----- 1.298 ----- 0.178 RESID 50 (Q): -2.010 -0.046 ----- -0.438 0.364 0.209 RESID 51 (N): -4.983 0.116 ----- 0.986 0.015 0.096 RESID 52 (P): ----- 0.079 ----- -0.394 -0.131 ----- RESID 53 (T): 4.818 0.013 ----- 0.862 -0.560 0.894 RESID 54 (P): ----- -0.031 ----- 0.986 -0.152 ----- RESID 55 (E): -0.442 -0.040 ----- 1.106 0.073 -0.181 RESID 56 (E): 1.497 -0.397 ----- 0.974 1.035 0.159 RESID 57 (L): -2.569 -0.004 ----- -0.188 1.059 0.527 RESID 58 (Q): -1.336 -0.260 ----- -1.002 -0.213 0.070 RESID 59 (E): -0.704 -0.010 ----- 0.315 -0.042 0.246 RESID 60 (M): -1.224 -0.179 ----- -0.148 0.688 -0.504 RESID 61 (I): -2.520 -0.183 ----- -1.087 -0.046 -0.375 RESID 62 (D): -0.821 -0.129 ----- 0.362 0.176 0.417 RESID 63 (E): -2.819 -0.038 ----- -0.143 0.373 -0.415 RESID 64 (V): -9.645 0.681 ----- -3.693 -0.034 -0.264 RESID 65 (D): 2.370 0.185 ----- -0.413 -0.820 -0.496 RESID 66 (E): 2.795 0.164 ----- -0.105 0.955 -0.090 RESID 67 (D): -0.165 0.108 ----- -1.474 -0.054 -0.218 RESID 68 (G): 1.462 ----- ----- 1.309 ----- 0.142 RESID 69 (S): 0.743 0.116 ----- -0.037 1.000 -0.030 RESID 70 (G): 7.273 ----- ----- 0.399 ----- 2.539 RESID 71 (T): -3.974 -0.169 ----- -1.330 1.318 0.388 RESID 72 (V): 4.761 0.239 ----- 0.713 0.686 0.631 RESID 73 (D): 2.093 0.019 ----- -0.350 -1.357 -0.188 RESID 74 (F): -2.880 -0.448 ----- -0.815 -0.634 -0.410 RESID 75 (D): -1.634 -0.475 ----- 0.162 0.661 -1.174 RESID 76 (E): 0.554 0.084 ----- -1.024 0.760 -0.311 RESID 77 (F): 2.073 -0.112 ----- -1.119 0.318 0.443 RESID 78 (L): -0.575 -0.065 ----- 0.156 0.156 0.357 RESID 79 (V): -1.409 -0.283 ----- -0.121 -0.082 -0.786 RESID 80 (M): 0.320 -0.418 ----- 1.393 2.251 0.080 RESID 81 (M): -3.029 0.109 ----- -1.631 0.860 0.072 RESID 82 (V): -1.349 0.325 ----- 0.003 0.165 0.199 RESID 83 (R): -0.581 -0.312 ----- -0.076 -0.045 -0.039 RESID 84 (C): -2.697 0.025 ----- -0.329 0.400 -0.615 RESID 85 (M): ----- 0.253 ----- -0.409 1.847 ----- RESID 86 (K): 2.411 0.240 ----- -1.163 0.385 0.235 RESID 87 (D): 3.584 -0.079 ----- 1.046 -3.505 0.400 RESID 88 (D): 0.001 -0.181 ----- 1.310 1.466 -0.211 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 82 Average Difference: 0.033 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 93 Average Difference: -0.056 +/- 0.273 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: 0.956 ppm Count: 87 Average Difference: 0.005 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 81 Average Difference: -0.287 +/- 0.852 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 82 Average Difference: -0.066 +/- 0.527 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.561 0.095 RESID 2 (D): CA 54.796 54.796 54.920 -0.124 RESID 2 (D): CB 41.624 41.624 40.228 1.396 RESID 3 (D): N 122.846 122.846 118.642 4.204 RESID 3 (D): HA 4.489 4.489 4.327 0.162 RESID 3 (D): CA 55.825 55.825 56.451 -0.626 RESID 3 (D): CB 41.421 41.421 41.118 0.303 RESID 3 (D): H 8.509 8.509 8.627 -0.118 RESID 4 (I): N 119.356 119.356 119.819 -0.463 RESID 4 (I): HA 3.916 3.916 3.631 0.285 RESID 4 (I): CA 63.695 63.695 65.123 -1.428 RESID 4 (I): CB 37.856 37.856 37.690 0.166 RESID 4 (I): H 8.227 8.227 7.830 0.397 RESID 5 (Y): N 121.143 121.143 118.951 2.192 RESID 5 (Y): HA 4.411 4.411 4.078 0.333 RESID 5 (Y): CA 60.139 60.139 61.465 -1.327 RESID 5 (Y): CB 37.788 37.788 37.606 0.182 RESID 5 (Y): H 7.639 7.639 7.845 -0.206 RESID 6 (K): N 120.843 120.843 119.605 1.238 RESID 6 (K): HA 3.989 3.989 3.940 0.049 RESID 6 (K): CA 59.578 59.578 59.133 0.445 RESID 6 (K): CB 32.319 32.319 32.122 0.197 RESID 6 (K): H 7.929 7.929 8.170 -0.241 RESID 7 (A): N 120.497 120.497 121.198 -0.701 RESID 7 (A): HA 4.144 4.144 4.097 0.047 RESID 7 (A): CA 54.651 54.651 55.014 -0.363 RESID 7 (A): CB 17.978 17.978 18.094 -0.116 RESID 7 (A): H 7.934 7.934 8.399 -0.465 RESID 8 (A): N 119.953 119.953 122.039 -2.086 RESID 8 (A): HA 4.182 4.182 4.285 -0.103 RESID 8 (A): CA 54.675 54.675 54.783 -0.108 RESID 8 (A): CB 18.473 18.473 18.388 0.085 RESID 8 (A): H 7.479 7.479 8.126 -0.647 RESID 9 (V): N 119.227 119.227 119.014 0.213 RESID 9 (V): HA 3.561 3.561 3.535 0.026 RESID 9 (V): CA 66.248 66.248 66.211 0.037 RESID 9 (V): CB 32.064 32.064 31.353 0.711 RESID 9 (V): H 8.030 8.030 8.212 -0.182 RESID 10 (E): N 118.451 118.451 118.660 -0.209 RESID 10 (E): HA 4.117 4.117 3.975 0.142 RESID 10 (E): CA 58.360 58.360 58.691 -0.331 RESID 10 (E): CB 29.549 29.549 29.620 -0.071 RESID 10 (E): H 7.763 7.763 8.039 -0.276 RESID 11 (Q): N 114.938 114.938 117.013 -2.075 RESID 11 (Q): HA 4.306 4.306 4.048 0.258 RESID 11 (Q): CA 55.612 55.612 57.386 -1.774 RESID 11 (Q): CB 29.388 29.388 29.144 0.244 RESID 11 (Q): H 7.405 7.405 7.932 -0.527 RESID 12 (L): N 120.828 120.828 121.006 -0.178 RESID 12 (L): HA 4.531 4.531 4.174 0.357 RESID 12 (L): CA 55.320 55.320 55.712 -0.392 RESID 12 (L): CB 43.126 43.126 42.278 0.848 RESID 12 (L): H 7.385 7.385 7.507 -0.122 RESID 13 (T): N 113.928 113.928 116.228 -2.300 RESID 13 (T): HA 4.445 4.445 4.441 0.004 RESID 13 (T): CA 60.804 60.804 60.737 0.067 RESID 13 (T): CB 71.151 71.151 70.110 1.041 RESID 13 (T): H 8.930 8.930 8.086 0.844 RESID 14 (E): N 121.720 121.720 121.225 0.495 RESID 14 (E): HA 3.988 3.988 3.962 0.026 RESID 14 (E): CA 59.958 59.958 59.749 0.209 RESID 14 (E): CB 29.275 29.275 28.751 0.524 RESID 14 (E): H 9.028 9.028 8.998 0.030 RESID 15 (E): N 117.744 117.744 119.548 -1.804 RESID 15 (E): HA 4.063 4.063 4.146 -0.083 RESID 15 (E): CA 60.335 60.335 59.172 1.163 RESID 15 (E): CB 29.160 29.160 28.906 0.254 RESID 15 (E): H 8.651 8.651 8.686 -0.035 RESID 16 (Q): N 119.476 119.476 118.813 0.663 RESID 16 (Q): HA 3.812 3.812 4.161 -0.349 RESID 16 (Q): CA 59.109 59.109 58.304 0.805 RESID 16 (Q): CB 29.391 29.391 28.245 1.146 RESID 16 (Q): H 7.872 7.872 7.628 0.244 RESID 17 (K): N 118.609 118.609 119.744 -1.135 RESID 17 (K): HA 4.011 4.011 3.873 0.138 RESID 17 (K): CA 61.873 61.873 59.060 2.813 RESID 17 (K): CB 32.149 32.149 31.898 0.251 RESID 17 (K): H 8.572 8.572 8.121 0.451 RESID 18 (N): N 117.908 117.908 118.411 -0.503 RESID 18 (N): HA 4.564 4.564 4.562 0.002 RESID 18 (N): CA 56.022 56.022 56.327 -0.305 RESID 18 (N): CB 37.884 37.884 38.489 -0.605 RESID 18 (N): H 8.581 8.581 8.200 0.381 RESID 19 (E): N 123.446 123.446 120.495 2.951 RESID 19 (E): HA 4.178 4.178 4.139 0.039 RESID 19 (E): CA 59.926 59.926 59.481 0.445 RESID 19 (E): CB 29.004 29.004 29.662 -0.658 RESID 19 (E): H 7.993 7.993 8.050 -0.057 RESID 20 (F): N 117.821 117.821 119.509 -1.688 RESID 20 (F): HA 4.922 4.922 4.510 0.412 RESID 20 (F): CA 59.844 59.844 61.321 -1.477 RESID 20 (F): CB 37.902 37.902 38.760 -0.858 RESID 20 (F): H 8.528 8.528 8.511 0.017 RESID 21 (K): N 122.656 122.656 119.199 3.457 RESID 21 (K): HA 4.029 4.029 4.273 -0.244 RESID 21 (K): CA 58.695 58.695 60.076 -1.381 RESID 21 (K): CB 31.651 31.651 32.352 -0.701 RESID 21 (K): H 8.929 8.929 8.227 0.702 RESID 22 (A): N 121.479 121.479 121.952 -0.473 RESID 22 (A): HA 4.206 4.206 4.176 0.030 RESID 22 (A): CA 55.100 55.100 55.116 -0.016 RESID 22 (A): CB 17.866 17.866 18.271 -0.405 RESID 22 (A): H 7.799 7.799 7.836 -0.037 RESID 23 (A): HA 4.083 4.083 4.103 -0.020 RESID 23 (A): CA 55.161 55.161 54.920 0.241 RESID 23 (A): CB 18.997 18.997 18.343 0.653 RESID 24 (F): N 121.493 121.493 118.980 2.513 RESID 24 (F): HA 3.473 3.473 3.651 -0.178 RESID 24 (F): CA 62.426 62.426 61.481 0.945 RESID 24 (F): CB 39.779 39.779 39.011 0.768 RESID 24 (F): H 9.053 9.053 8.016 1.037 RESID 25 (D): N 116.518 116.518 119.527 -3.009 RESID 25 (D): HA 4.229 4.229 4.330 -0.101 RESID 25 (D): CA 57.025 57.025 57.401 -0.376 RESID 25 (D): CB 39.863 39.863 40.419 -0.556 RESID 25 (D): H 8.512 8.512 8.617 -0.105 RESID 26 (I): N 119.213 119.213 118.613 0.600 RESID 26 (I): HA 3.785 3.785 3.723 0.062 RESID 26 (I): CA 63.688 63.688 64.314 -0.626 RESID 26 (I): CB 37.954 37.954 38.193 -0.239 RESID 26 (I): H 7.221 7.221 7.683 -0.462 RESID 27 (F): N 123.265 123.265 120.316 2.949 RESID 27 (F): HA 4.738 4.738 4.015 0.723 RESID 27 (F): CA 60.009 60.009 61.376 -1.367 RESID 27 (F): CB 40.310 40.310 39.024 1.286 RESID 27 (F): H 8.287 8.287 8.308 -0.021 RESID 28 (V): N 106.013 106.013 114.753 -8.740 RESID 28 (V): HA 3.973 3.973 3.979 -0.006 RESID 28 (V): CA 61.298 61.298 62.462 -1.164 RESID 28 (V): CB 31.579 31.579 29.850 1.729 RESID 28 (V): H 7.544 7.544 7.649 -0.105 RESID 29 (L): N 125.830 125.830 118.610 7.220 RESID 29 (L): HA 4.076 4.076 4.323 -0.247 RESID 29 (L): CA 57.516 57.516 56.624 0.892 RESID 29 (L): CB 41.577 41.577 40.361 1.216 RESID 29 (L): H 7.240 7.240 7.995 -0.755 RESID 30 (G): N 112.625 112.625 104.422 8.203 RESID 30 (G): CA 45.409 45.409 44.809 0.600 RESID 30 (G): H 8.879 8.879 7.868 1.011 RESID 31 (A): N 124.424 124.424 124.019 0.405 RESID 31 (A): HA 4.451 4.451 4.737 -0.286 RESID 31 (A): CA 52.173 52.173 50.944 1.230 RESID 31 (A): CB 19.857 19.857 20.619 -0.762 RESID 31 (A): H 8.077 8.077 7.886 0.191 RESID 32 (E): N 125.293 125.293 123.216 2.077 RESID 32 (E): HA 4.086 4.086 4.097 -0.011 RESID 32 (E): CA 59.108 59.108 58.350 0.758 RESID 32 (E): CB 29.826 29.826 29.361 0.465 RESID 32 (E): H 9.216 9.216 8.839 0.377 RESID 33 (D): N 115.502 115.502 119.364 -3.862 RESID 33 (D): HA 4.709 4.709 4.696 0.013 RESID 33 (D): CA 52.992 52.992 54.206 -1.214 RESID 33 (D): CB 41.078 41.078 40.383 0.695 RESID 33 (D): H 8.177 8.177 8.094 0.083 RESID 34 (G): N 105.896 105.896 107.260 -1.364 RESID 34 (G): CA 46.638 46.638 45.380 1.258 RESID 34 (G): H 7.588 7.588 7.690 -0.102 RESID 35 (C): N 114.179 114.179 118.333 -4.154 RESID 35 (C): HA 4.989 4.989 4.760 0.229 RESID 35 (C): CA 57.668 57.668 57.913 -0.245 RESID 35 (C): CB 31.737 31.737 30.225 1.512 RESID 35 (C): H 7.438 7.438 7.615 -0.177 RESID 36 (I): N 119.578 119.578 125.409 -5.831 RESID 36 (I): HA 3.706 3.706 4.296 -0.590 RESID 36 (I): CA 62.762 62.762 59.601 3.161 RESID 36 (I): CB 39.786 39.786 36.653 3.133 RESID 36 (I): H 8.847 8.847 8.328 0.519 RESID 37 (S): N 126.282 126.282 123.115 3.167 RESID 37 (S): HA 5.059 5.059 5.234 -0.175 RESID 37 (S): CA 57.226 57.226 57.205 0.021 RESID 37 (S): CB 66.983 66.983 65.671 1.312 RESID 37 (S): H 9.462 9.462 9.515 -0.053 RESID 38 (T): N 112.015 112.015 116.052 -4.037 RESID 38 (T): HA 3.730 3.730 4.089 -0.359 RESID 38 (T): CA 66.443 66.443 65.864 0.579 RESID 38 (T): CB 67.740 67.740 68.639 -0.900 RESID 38 (T): H 8.796 8.796 8.761 0.035 RESID 39 (K): N 123.244 123.244 120.852 2.392 RESID 39 (K): HA 4.060 4.060 4.062 -0.002 RESID 39 (K): CA 59.557 59.557 59.882 -0.325 RESID 39 (K): CB 32.240 32.240 32.019 0.221 RESID 39 (K): H 8.050 8.050 8.272 -0.222 RESID 40 (E): N 119.359 119.359 119.276 0.083 RESID 40 (E): HA 4.198 4.198 4.138 0.060 RESID 40 (E): CA 60.766 60.766 59.273 1.493 RESID 40 (E): CB 29.914 29.914 29.114 0.800 RESID 40 (E): H 7.750 7.750 8.261 -0.511 RESID 41 (L): N 119.256 119.256 120.376 -1.120 RESID 41 (L): HA 4.198 4.198 4.151 0.047 RESID 41 (L): CA 57.884 57.884 57.593 0.291 RESID 41 (L): CB 42.578 42.578 41.715 0.863 RESID 41 (L): H 8.349 8.349 8.208 0.141 RESID 42 (G): N 106.053 106.053 106.697 -0.644 RESID 42 (G): CA 48.140 48.140 47.295 0.845 RESID 42 (G): H 8.503 8.503 8.425 0.078 RESID 43 (K): N 120.946 120.946 122.164 -1.218 RESID 43 (K): HA 4.007 4.007 4.153 -0.146 RESID 43 (K): CA 59.961 59.961 58.574 1.387 RESID 43 (K): CB 32.374 32.374 32.160 0.214 RESID 43 (K): H 7.319 7.319 7.451 -0.132 RESID 44 (V): N 119.639 119.639 120.724 -1.085 RESID 44 (V): HA 3.595 3.595 3.508 0.087 RESID 44 (V): CA 66.306 66.306 66.763 -0.457 RESID 44 (V): CB 31.792 31.792 31.428 0.364 RESID 44 (V): H 7.570 7.570 7.507 0.063 RESID 45 (M): N 116.846 116.846 117.818 -0.972 RESID 45 (M): HA 4.186 4.186 4.124 0.062 RESID 45 (M): CA 58.345 58.345 58.094 0.251 RESID 45 (M): CB 31.125 31.125 31.324 -0.199 RESID 45 (M): H 8.438 8.438 8.588 -0.150 RESID 46 (R): N 118.762 118.762 119.711 -0.949 RESID 46 (R): HA 4.652 4.652 4.223 0.429 RESID 46 (R): CA 59.351 59.351 59.163 0.188 RESID 46 (R): CB 30.055 30.055 30.091 -0.036 RESID 46 (R): H 8.114 8.114 7.674 0.440 RESID 47 (M): N 122.339 122.339 119.186 3.153 RESID 47 (M): HA 4.225 4.225 4.186 0.039 RESID 47 (M): CA 59.117 59.117 57.871 1.246 RESID 47 (M): CB 32.404 32.404 31.880 0.524 RESID 47 (M): H 7.889 7.889 7.711 0.178 RESID 48 (L): N 117.654 117.654 116.730 0.924 RESID 48 (L): HA 4.408 4.408 4.325 0.083 RESID 48 (L): CA 54.657 54.657 54.855 -0.198 RESID 48 (L): CB 41.779 41.779 41.916 -0.137 RESID 48 (L): H 7.516 7.516 7.666 -0.150 RESID 49 (G): N 107.494 107.494 106.537 0.957 RESID 49 (G): CA 45.899 45.899 44.921 0.978 RESID 49 (G): H 7.875 7.875 7.758 0.117 RESID 50 (Q): N 118.165 118.165 119.662 -1.497 RESID 50 (Q): HA 4.504 4.504 4.522 -0.018 RESID 50 (Q): CA 54.062 54.062 54.189 -0.127 RESID 50 (Q): CB 31.096 31.096 31.230 -0.134 RESID 50 (Q): H 8.025 8.025 8.254 -0.229 RESID 51 (N): N 116.752 116.752 120.209 -3.457 RESID 51 (N): HA 5.156 5.156 5.038 0.118 RESID 51 (N): CA 51.184 51.184 50.317 0.867 RESID 51 (N): CB 39.252 39.252 39.588 -0.336 RESID 51 (N): H 8.706 8.706 8.678 0.028 RESID 52 (P): HA 4.771 4.771 4.667 0.104 RESID 52 (P): CA 62.223 62.223 62.600 -0.377 RESID 52 (P): CB 32.016 32.016 33.571 -1.554 RESID 53 (T): N 114.441 114.441 108.951 5.490 RESID 53 (T): HA 4.623 4.623 4.762 -0.139 RESID 53 (T): CA 60.314 60.314 58.750 1.564 RESID 53 (T): CB 68.422 68.422 70.278 -1.856 RESID 53 (T): H 8.899 8.899 7.702 1.197 RESID 54 (P): HA 4.181 4.181 4.180 0.001 RESID 54 (P): CA 66.187 66.187 65.856 0.331 RESID 54 (P): CB 31.768 31.768 31.530 0.238 RESID 55 (E): N 117.303 117.303 116.515 0.788 RESID 55 (E): HA 4.025 4.025 3.994 0.031 RESID 55 (E): CA 60.510 60.510 59.576 0.934 RESID 55 (E): CB 28.766 28.766 28.605 0.161 RESID 55 (E): H 8.751 8.751 8.994 -0.243 RESID 56 (E): N 121.627 121.627 120.082 1.545 RESID 56 (E): HA 3.997 3.997 4.127 -0.130 RESID 56 (E): CA 59.200 59.200 58.556 0.644 RESID 56 (E): CB 30.049 30.049 29.024 1.025 RESID 56 (E): H 7.813 7.813 7.738 0.075 RESID 57 (L): N 118.921 118.921 121.254 -2.333 RESID 57 (L): HA 4.032 4.032 4.007 0.025 RESID 57 (L): CA 57.774 57.774 57.833 -0.059 RESID 57 (L): CB 42.648 42.648 41.480 1.168 RESID 57 (L): H 8.143 8.143 7.999 0.144 RESID 58 (Q): N 117.966 117.966 119.094 -1.128 RESID 58 (Q): HA 3.706 3.706 3.957 -0.251 RESID 58 (Q): CA 58.237 58.237 59.199 -0.962 RESID 58 (Q): CB 28.483 28.483 28.285 0.198 RESID 58 (Q): H 8.001 8.001 8.373 -0.372 RESID 59 (E): N 119.177 119.177 120.795 -1.618 RESID 59 (E): HA 4.041 4.041 4.090 -0.049 RESID 59 (E): CA 59.638 59.638 59.070 0.568 RESID 59 (E): CB 29.430 29.430 29.158 0.272 RESID 59 (E): H 7.935 7.935 7.732 0.203 RESID 60 (M): N 117.654 117.654 118.131 -0.477 RESID 60 (M): HA 3.936 3.936 4.170 -0.234 RESID 60 (M): CA 59.488 59.488 58.456 1.032 RESID 60 (M): CB 33.570 33.570 32.196 1.374 RESID 60 (M): H 7.640 7.640 7.864 -0.224 RESID 61 (I): N 118.132 118.132 119.649 -1.517 RESID 61 (I): HA 3.355 3.355 3.630 -0.275 RESID 61 (I): CA 64.391 64.391 65.197 -0.806 RESID 61 (I): CB 37.439 37.439 37.581 -0.142 RESID 61 (I): H 7.334 7.334 7.911 -0.577 RESID 62 (D): N 119.480 119.480 120.051 -0.571 RESID 62 (D): HA 4.274 4.274 4.270 0.004 RESID 62 (D): CA 57.424 57.424 57.453 -0.029 RESID 62 (D): CB 40.307 40.307 40.899 -0.592 RESID 62 (D): H 8.754 8.754 8.215 0.539 RESID 63 (E): N 116.032 116.032 117.414 -1.382 RESID 63 (E): HA 4.031 4.031 4.082 -0.051 RESID 63 (E): CA 58.818 58.818 58.799 0.019 RESID 63 (E): CB 30.459 30.459 29.932 0.527 RESID 63 (E): H 7.588 7.588 7.928 -0.340 RESID 64 (V): N 107.386 107.386 111.420 -4.034 RESID 64 (V): HA 4.526 4.526 4.142 0.384 RESID 64 (V): CA 60.594 60.594 62.603 -2.009 RESID 64 (V): CB 32.361 32.361 32.165 0.196 RESID 64 (V): H 7.222 7.222 7.223 -0.001 RESID 65 (D): N 121.993 121.993 121.640 0.353 RESID 65 (D): HA 4.660 4.660 4.674 -0.014 RESID 65 (D): CA 53.470 53.470 54.881 -1.411 RESID 65 (D): CB 40.397 40.397 41.688 -1.291 RESID 65 (D): H 7.576 7.576 7.940 -0.364 RESID 66 (E): N 128.234 128.234 125.544 2.690 RESID 66 (E): HA 4.180 4.180 4.112 0.068 RESID 66 (E): CA 58.471 58.471 58.148 0.323 RESID 66 (E): CB 30.870 30.870 29.778 1.092 RESID 66 (E): H 8.586 8.586 8.679 -0.093 RESID 67 (D): N 114.535 114.535 117.545 -3.010 RESID 67 (D): HA 4.722 4.722 4.606 0.116 RESID 67 (D): CA 52.428 52.428 53.169 -0.741 RESID 67 (D): CB 40.337 40.337 40.054 0.283 RESID 67 (D): H 7.969 7.969 7.923 0.046 RESID 68 (G): N 108.961 108.961 108.992 -0.031 RESID 68 (G): CA 47.178 47.178 45.892 1.286 RESID 68 (G): H 7.766 7.766 7.843 -0.077 RESID 69 (S): N 116.683 116.683 116.190 0.493 RESID 69 (S): HA 4.234 4.234 4.147 0.087 RESID 69 (S): CA 60.271 60.271 59.825 0.445 RESID 69 (S): CB 64.864 64.864 63.870 0.994 RESID 69 (S): H 8.469 8.469 8.379 0.090 RESID 70 (G): N 116.564 116.564 111.370 5.194 RESID 70 (G): CA 45.694 45.694 45.355 0.339 RESID 70 (G): H 10.834 10.834 9.280 1.554 RESID 71 (T): N 107.543 107.543 113.292 -5.749 RESID 71 (T): HA 4.891 4.891 4.993 -0.102 RESID 71 (T): CA 58.480 58.480 60.389 -1.909 RESID 71 (T): CB 73.920 73.920 71.909 2.011 RESID 71 (T): H 7.651 7.651 7.649 0.002 RESID 72 (V): N 126.890 126.890 124.142 2.748 RESID 72 (V): HA 5.068 5.068 4.474 0.594 RESID 72 (V): CA 61.691 61.691 61.437 0.254 RESID 72 (V): CB 33.970 33.970 33.301 0.669 RESID 72 (V): H 9.698 9.698 8.764 0.934 RESID 73 (D): N 129.120 129.120 126.546 2.574 RESID 73 (D): HA 5.154 5.154 5.015 0.139 RESID 73 (D): CA 52.448 52.448 53.329 -0.881 RESID 73 (D): CB 41.552 41.552 43.118 -1.566 RESID 73 (D): H 8.807 8.807 8.585 0.222 RESID 74 (F): N 118.110 118.110 121.458 -3.348 RESID 74 (F): HA 3.333 3.333 3.449 -0.116 RESID 74 (F): CA 61.653 61.653 62.164 -0.511 RESID 74 (F): CB 38.540 38.540 39.208 -0.668 RESID 74 (F): H 8.511 8.511 8.888 -0.377 RESID 75 (D): N 117.145 117.145 118.590 -1.445 RESID 75 (D): HA 3.981 3.981 4.231 -0.250 RESID 75 (D): CA 58.004 58.004 58.105 -0.101 RESID 75 (D): CB 40.342 40.342 40.040 0.302 RESID 75 (D): H 7.601 7.601 8.621 -1.020 RESID 76 (E): N 120.605 120.605 119.762 0.843 RESID 76 (E): HA 4.050 4.050 3.924 0.126 RESID 76 (E): CA 58.330 58.330 59.319 -0.989 RESID 76 (E): CB 30.095 30.095 29.358 0.737 RESID 76 (E): H 8.235 8.235 8.478 -0.243 RESID 77 (F): N 123.122 123.122 121.471 1.651 RESID 77 (F): HA 3.975 3.975 4.082 -0.107 RESID 77 (F): CA 60.508 60.508 61.213 -0.705 RESID 77 (F): CB 39.563 39.563 38.942 0.621 RESID 77 (F): H 8.983 8.983 8.521 0.462 RESID 78 (L): N 118.537 118.537 118.958 -0.421 RESID 78 (L): HA 3.289 3.289 3.404 -0.115 RESID 78 (L): CA 58.109 58.109 58.123 -0.014 RESID 78 (L): CB 41.480 41.480 41.620 -0.140 RESID 78 (L): H 7.842 7.842 7.594 0.248 RESID 79 (V): N 117.650 117.650 119.250 -1.600 RESID 79 (V): HA 3.271 3.271 3.574 -0.303 RESID 79 (V): CA 66.435 66.435 66.545 -0.110 RESID 79 (V): CB 31.014 31.014 31.122 -0.108 RESID 79 (V): H 6.834 6.834 7.990 -1.156 RESID 80 (M): N 120.117 120.117 120.442 -0.325 RESID 80 (M): HA 3.550 3.550 4.064 -0.514 RESID 80 (M): CA 59.506 59.506 58.166 1.340 RESID 80 (M): CB 34.002 34.002 31.907 2.095 RESID 80 (M): H 7.990 7.990 8.674 -0.684 RESID 81 (M): N 116.622 116.622 119.472 -2.850 RESID 81 (M): HA 4.074 4.074 4.066 0.008 RESID 81 (M): CA 56.657 56.657 59.253 -2.596 RESID 81 (M): CB 32.334 32.334 32.286 0.048 RESID 81 (M): H 8.148 8.148 8.000 0.148 RESID 82 (V): N 117.651 117.651 119.982 -2.331 RESID 82 (V): HA 3.934 3.934 3.719 0.215 RESID 82 (V): CA 66.177 66.177 66.796 -0.619 RESID 82 (V): CB 31.243 31.243 31.222 0.021 RESID 82 (V): H 8.082 8.082 8.051 0.031 RESID 83 (R): N 120.226 120.226 120.708 -0.482 RESID 83 (R): HA 3.821 3.821 4.255 -0.434 RESID 83 (R): CA 59.590 59.590 59.673 -0.083 RESID 83 (R): CB 29.982 29.982 30.227 -0.244 RESID 83 (R): H 8.086 8.086 8.376 -0.290 RESID 84 (C): N 115.892 115.892 117.108 -1.216 RESID 84 (C): HA 4.434 4.434 4.294 0.140 RESID 84 (C): CA 61.537 61.537 62.247 -0.710 RESID 84 (C): CB 27.440 27.440 26.776 0.663 RESID 84 (C): H 7.754 7.754 7.979 -0.225 RESID 85 (M): HA 4.416 4.416 4.178 0.238 RESID 85 (M): CA 57.720 57.720 58.631 -0.911 RESID 85 (M): CB 34.275 34.275 33.028 1.247 RESID 86 (K): N 119.961 119.961 115.623 4.338 RESID 86 (K): HA 4.348 4.348 4.283 0.065 RESID 86 (K): CA 56.728 56.728 56.368 0.360 RESID 86 (K): CB 33.369 33.369 33.135 0.234 RESID 86 (K): H 7.886 7.886 7.714 0.172 RESID 87 (D): N 121.700 121.700 117.610 4.090 RESID 87 (D): HA 4.721 4.721 4.370 0.351 RESID 87 (D): CA 54.582 54.582 55.292 -0.710 RESID 87 (D): CB 41.302 41.302 39.287 2.015 RESID 87 (D): H 8.219 8.219 7.871 0.348 RESID 88 (D): N 121.739 121.739 117.810 3.929 RESID 88 (D): HA 4.732 4.732 4.800 -0.068 RESID 88 (D): CA 54.254 54.254 52.151 2.103 RESID 88 (D): CB 41.348 41.348 39.497 1.851 RESID 88 (D): H 8.256 8.256 7.918 0.338 N HA C CA CB H RESID 3 (D): 4.204 0.162 ----- -0.626 0.303 -0.118 RESID 4 (I): -0.463 0.285 ----- -1.428 0.166 0.397 RESID 5 (Y): 2.192 0.333 ----- -1.327 0.182 -0.206 RESID 6 (K): 1.238 0.049 ----- 0.445 0.197 -0.241 RESID 7 (A): -0.701 0.047 ----- -0.363 -0.116 -0.465 RESID 8 (A): -2.086 -0.103 ----- -0.108 0.085 -0.647 RESID 9 (V): 0.213 0.026 ----- 0.037 0.711 -0.182 RESID 10 (E): -0.209 0.142 ----- -0.331 -0.071 -0.276 RESID 11 (Q): -2.075 0.258 ----- -1.774 0.244 -0.527 RESID 12 (L): -0.178 0.357 ----- -0.392 0.848 -0.122 RESID 13 (T): -2.300 0.004 ----- 0.067 1.041 0.844 RESID 14 (E): 0.495 0.026 ----- 0.209 0.524 0.030 RESID 15 (E): -1.804 -0.083 ----- 1.163 0.254 -0.035 RESID 16 (Q): 0.663 -0.349 ----- 0.805 1.146 0.244 RESID 17 (K): -1.135 0.138 ----- 2.813 0.251 0.451 RESID 18 (N): -0.503 0.002 ----- -0.305 -0.605 0.381 RESID 19 (E): 2.951 0.039 ----- 0.445 -0.658 -0.057 RESID 20 (F): -1.688 0.412 ----- -1.477 -0.858 0.017 RESID 21 (K): 3.457 -0.244 ----- -1.381 -0.701 0.702 RESID 22 (A): -0.473 0.030 ----- -0.016 -0.405 -0.037 RESID 23 (A): ----- -0.020 ----- 0.241 0.653 ----- RESID 24 (F): 2.513 -0.178 ----- 0.945 0.768 1.037 RESID 25 (D): -3.009 -0.101 ----- -0.376 -0.556 -0.105 RESID 26 (I): 0.600 0.062 ----- -0.626 -0.239 -0.462 RESID 27 (F): 2.949 0.723 ----- -1.367 1.286 -0.021 RESID 28 (V): -8.740 -0.006 ----- -1.164 1.729 -0.105 RESID 29 (L): 7.220 -0.247 ----- 0.892 1.216 -0.755 RESID 30 (G): 8.203 ----- ----- 0.600 ----- 1.011 RESID 31 (A): 0.405 -0.286 ----- 1.230 -0.762 0.191 RESID 32 (E): 2.077 -0.011 ----- 0.758 0.465 0.377 RESID 33 (D): -3.862 0.013 ----- -1.214 0.695 0.083 RESID 34 (G): -1.364 ----- ----- 1.258 ----- -0.102 RESID 35 (C): -4.154 0.229 ----- -0.245 1.512 -0.177 RESID 36 (I): -5.831 -0.590 ----- 3.161 3.133 0.519 RESID 37 (S): 3.167 -0.175 ----- 0.021 1.312 -0.053 RESID 38 (T): -4.037 -0.359 ----- 0.579 -0.900 0.035 RESID 39 (K): 2.392 -0.002 ----- -0.325 0.221 -0.222 RESID 40 (E): 0.083 0.060 ----- 1.493 0.800 -0.511 RESID 41 (L): -1.120 0.047 ----- 0.291 0.863 0.141 RESID 42 (G): -0.644 ----- ----- 0.845 ----- 0.078 RESID 43 (K): -1.218 -0.146 ----- 1.387 0.214 -0.132 RESID 44 (V): -1.085 0.087 ----- -0.457 0.364 0.063 RESID 45 (M): -0.972 0.062 ----- 0.251 -0.199 -0.150 RESID 46 (R): -0.949 0.429 ----- 0.188 -0.036 0.440 RESID 47 (M): 3.153 0.039 ----- 1.246 0.524 0.178 RESID 48 (L): 0.924 0.083 ----- -0.198 -0.137 -0.150 RESID 49 (G): 0.957 ----- ----- 0.978 ----- 0.117 RESID 50 (Q): -1.497 -0.018 ----- -0.127 -0.134 -0.229 RESID 51 (N): -3.457 0.118 ----- 0.867 -0.336 0.028 RESID 52 (P): ----- 0.104 ----- -0.377 -1.554 ----- RESID 53 (T): 5.490 -0.139 ----- 1.564 -1.856 1.197 RESID 54 (P): ----- 0.001 ----- 0.331 0.238 ----- RESID 55 (E): 0.788 0.031 ----- 0.934 0.161 -0.243 RESID 56 (E): 1.545 -0.130 ----- 0.644 1.025 0.075 RESID 57 (L): -2.333 0.025 ----- -0.059 1.168 0.144 RESID 58 (Q): -1.128 -0.251 ----- -0.962 0.198 -0.372 RESID 59 (E): -1.618 -0.049 ----- 0.568 0.272 0.203 RESID 60 (M): -0.477 -0.234 ----- 1.032 1.374 -0.224 RESID 61 (I): -1.517 -0.275 ----- -0.806 -0.142 -0.577 RESID 62 (D): -0.571 0.004 ----- -0.029 -0.592 0.539 RESID 63 (E): -1.382 -0.051 ----- 0.019 0.527 -0.340 RESID 64 (V): -4.034 0.384 ----- -2.009 0.196 -0.001 RESID 65 (D): 0.353 -0.014 ----- -1.411 -1.291 -0.364 RESID 66 (E): 2.690 0.068 ----- 0.323 1.092 -0.093 RESID 67 (D): -3.010 0.116 ----- -0.741 0.283 0.046 RESID 68 (G): -0.031 ----- ----- 1.286 ----- -0.077 RESID 69 (S): 0.493 0.087 ----- 0.445 0.994 0.090 RESID 70 (G): 5.194 ----- ----- 0.339 ----- 1.554 RESID 71 (T): -5.749 -0.102 ----- -1.909 2.011 0.002 RESID 72 (V): 2.748 0.594 ----- 0.254 0.669 0.934 RESID 73 (D): 2.574 0.139 ----- -0.881 -1.566 0.222 RESID 74 (F): -3.348 -0.116 ----- -0.511 -0.668 -0.377 RESID 75 (D): -1.445 -0.250 ----- -0.101 0.302 -1.020 RESID 76 (E): 0.843 0.126 ----- -0.989 0.737 -0.243 RESID 77 (F): 1.651 -0.107 ----- -0.705 0.621 0.462 RESID 78 (L): -0.421 -0.115 ----- -0.014 -0.140 0.248 RESID 79 (V): -1.600 -0.303 ----- -0.110 -0.108 -1.156 RESID 80 (M): -0.325 -0.514 ----- 1.340 2.095 -0.684 RESID 81 (M): -2.850 0.008 ----- -2.596 0.048 0.148 RESID 82 (V): -2.331 0.215 ----- -0.619 0.021 0.031 RESID 83 (R): -0.482 -0.434 ----- -0.083 -0.244 -0.290 RESID 84 (C): -1.216 0.140 ----- -0.710 0.663 -0.225 RESID 85 (M): ----- 0.238 ----- -0.911 1.247 ----- RESID 86 (K): 4.338 0.065 ----- 0.360 0.234 0.172 RESID 87 (D): 4.090 0.351 ----- -0.710 2.015 0.348 RESID 88 (D): 3.929 -0.068 ----- 2.103 1.851 0.338 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 82 Average Difference: 0.057 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 93 Average Difference: -0.032 +/- 0.232 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: 1.015 ppm Count: 87 Average Difference: -0.020 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 81 Average Difference: -0.349 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 82 Average Difference: -0.021 +/- 0.454 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.442 0.214 RESID 2 (D): CA 54.796 54.796 56.471 -1.675 RESID 2 (D): CB 41.624 41.624 40.610 1.014 RESID 3 (D): N 122.846 122.846 120.226 2.620 RESID 3 (D): HA 4.489 4.489 4.445 0.044 RESID 3 (D): CA 55.825 55.825 56.405 -0.580 RESID 3 (D): CB 41.421 41.421 40.524 0.897 RESID 3 (D): H 8.509 8.509 8.643 -0.135 RESID 4 (I): N 119.356 119.356 119.907 -0.551 RESID 4 (I): HA 3.916 3.916 3.572 0.344 RESID 4 (I): CA 63.695 63.695 64.796 -1.101 RESID 4 (I): CB 37.856 37.856 37.921 -0.065 RESID 4 (I): H 8.227 8.227 7.449 0.778 RESID 5 (Y): N 121.143 121.143 118.774 2.369 RESID 5 (Y): HA 4.411 4.411 4.046 0.365 RESID 5 (Y): CA 60.139 60.139 62.463 -2.324 RESID 5 (Y): CB 37.788 37.788 37.766 0.022 RESID 5 (Y): H 7.639 7.639 7.700 -0.061 RESID 6 (K): N 120.843 120.843 119.408 1.435 RESID 6 (K): HA 3.989 3.989 3.848 0.141 RESID 6 (K): CA 59.578 59.578 60.198 -0.620 RESID 6 (K): CB 32.319 32.319 32.200 0.119 RESID 6 (K): H 7.929 7.929 8.289 -0.360 RESID 7 (A): N 120.497 120.497 121.494 -0.997 RESID 7 (A): HA 4.144 4.144 4.115 0.029 RESID 7 (A): CA 54.651 54.651 54.917 -0.266 RESID 7 (A): CB 17.978 17.978 18.027 -0.049 RESID 7 (A): H 7.934 7.934 8.340 -0.406 RESID 8 (A): N 119.953 119.953 121.739 -1.786 RESID 8 (A): HA 4.182 4.182 3.984 0.198 RESID 8 (A): CA 54.675 54.675 55.047 -0.372 RESID 8 (A): CB 18.473 18.473 18.056 0.417 RESID 8 (A): H 7.479 7.479 8.015 -0.536 RESID 9 (V): N 119.227 119.227 118.042 1.185 RESID 9 (V): HA 3.561 3.561 3.526 0.035 RESID 9 (V): CA 66.248 66.248 66.822 -0.574 RESID 9 (V): CB 32.064 32.064 31.323 0.741 RESID 9 (V): H 8.030 8.030 7.967 0.063 RESID 10 (E): N 118.451 118.451 117.183 1.268 RESID 10 (E): HA 4.117 4.117 3.994 0.123 RESID 10 (E): CA 58.360 58.360 58.605 -0.245 RESID 10 (E): CB 29.549 29.549 29.746 -0.197 RESID 10 (E): H 7.763 7.763 7.817 -0.054 RESID 11 (Q): N 114.938 114.938 118.770 -3.832 RESID 11 (Q): HA 4.306 4.306 4.050 0.256 RESID 11 (Q): CA 55.612 55.612 57.506 -1.894 RESID 11 (Q): CB 29.388 29.388 29.108 0.280 RESID 11 (Q): H 7.405 7.405 7.822 -0.417 RESID 12 (L): N 120.828 120.828 120.448 0.380 RESID 12 (L): HA 4.531 4.531 4.076 0.455 RESID 12 (L): CA 55.320 55.320 55.258 0.062 RESID 12 (L): CB 43.126 43.126 42.237 0.889 RESID 12 (L): H 7.385 7.385 7.622 -0.237 RESID 13 (T): N 113.928 113.928 112.892 1.036 RESID 13 (T): HA 4.445 4.445 4.249 0.196 RESID 13 (T): CA 60.804 60.804 61.491 -0.687 RESID 13 (T): CB 71.151 71.151 70.055 1.096 RESID 13 (T): H 8.930 8.930 7.970 0.960 RESID 14 (E): N 121.720 121.720 121.012 0.708 RESID 14 (E): HA 3.988 3.988 3.975 0.013 RESID 14 (E): CA 59.958 59.958 60.637 -0.679 RESID 14 (E): CB 29.275 29.275 29.093 0.182 RESID 14 (E): H 9.028 9.028 9.014 0.014 RESID 15 (E): N 117.744 117.744 118.798 -1.054 RESID 15 (E): HA 4.063 4.063 4.099 -0.036 RESID 15 (E): CA 60.335 60.335 59.527 0.808 RESID 15 (E): CB 29.160 29.160 28.849 0.311 RESID 15 (E): H 8.651 8.651 8.706 -0.055 RESID 16 (Q): N 119.476 119.476 118.546 0.930 RESID 16 (Q): HA 3.812 3.812 4.125 -0.313 RESID 16 (Q): CA 59.109 59.109 58.904 0.205 RESID 16 (Q): CB 29.391 29.391 28.593 0.798 RESID 16 (Q): H 7.872 7.872 7.641 0.231 RESID 17 (K): N 118.609 118.609 119.572 -0.963 RESID 17 (K): HA 4.011 4.011 3.827 0.184 RESID 17 (K): CA 61.873 61.873 59.516 2.357 RESID 17 (K): CB 32.149 32.149 32.079 0.070 RESID 17 (K): H 8.572 8.572 7.917 0.655 RESID 18 (N): N 117.908 117.908 118.582 -0.674 RESID 18 (N): HA 4.564 4.564 4.509 0.055 RESID 18 (N): CA 56.022 56.022 56.261 -0.239 RESID 18 (N): CB 37.884 37.884 38.355 -0.471 RESID 18 (N): H 8.581 8.581 8.274 0.307 RESID 19 (E): N 123.446 123.446 120.502 2.944 RESID 19 (E): HA 4.178 4.178 4.109 0.069 RESID 19 (E): CA 59.926 59.926 59.465 0.461 RESID 19 (E): CB 29.004 29.004 29.628 -0.624 RESID 19 (E): H 7.993 7.993 8.115 -0.122 RESID 20 (F): N 117.821 117.821 119.431 -1.610 RESID 20 (F): HA 4.922 4.922 4.389 0.533 RESID 20 (F): CA 59.844 59.844 61.328 -1.484 RESID 20 (F): CB 37.902 37.902 38.721 -0.819 RESID 20 (F): H 8.528 8.528 8.168 0.360 RESID 21 (K): N 122.656 122.656 119.450 3.206 RESID 21 (K): HA 4.029 4.029 4.249 -0.220 RESID 21 (K): CA 58.695 58.695 60.086 -1.391 RESID 21 (K): CB 31.651 31.651 32.326 -0.675 RESID 21 (K): H 8.929 8.929 8.509 0.420 RESID 22 (A): N 121.479 121.479 122.094 -0.615 RESID 22 (A): HA 4.206 4.206 4.205 0.001 RESID 22 (A): CA 55.100 55.100 55.063 0.037 RESID 22 (A): CB 17.866 17.866 18.347 -0.481 RESID 22 (A): H 7.799 7.799 7.900 -0.101 RESID 23 (A): HA 4.083 4.083 4.061 0.022 RESID 23 (A): CA 55.161 55.161 54.797 0.364 RESID 23 (A): CB 18.997 18.997 18.150 0.847 RESID 24 (F): N 121.493 121.493 118.937 2.556 RESID 24 (F): HA 3.473 3.473 3.545 -0.072 RESID 24 (F): CA 62.426 62.426 61.377 1.049 RESID 24 (F): CB 39.779 39.779 38.982 0.797 RESID 24 (F): H 9.053 9.053 8.063 0.990 RESID 25 (D): N 116.518 116.518 118.869 -2.351 RESID 25 (D): HA 4.229 4.229 4.345 -0.116 RESID 25 (D): CA 57.025 57.025 57.634 -0.609 RESID 25 (D): CB 39.863 39.863 40.614 -0.751 RESID 25 (D): H 8.512 8.512 8.489 0.023 RESID 26 (I): N 119.213 119.213 118.897 0.316 RESID 26 (I): HA 3.785 3.785 3.743 0.042 RESID 26 (I): CA 63.688 63.688 64.467 -0.779 RESID 26 (I): CB 37.954 37.954 38.227 -0.273 RESID 26 (I): H 7.221 7.221 7.657 -0.436 RESID 27 (F): N 123.265 123.265 119.422 3.843 RESID 27 (F): HA 4.738 4.738 4.013 0.725 RESID 27 (F): CA 60.009 60.009 61.046 -1.037 RESID 27 (F): CB 40.310 40.310 38.525 1.785 RESID 27 (F): H 8.287 8.287 8.270 0.017 RESID 28 (V): N 106.013 106.013 114.308 -8.295 RESID 28 (V): HA 3.973 3.973 3.854 0.119 RESID 28 (V): CA 61.298 61.298 62.008 -0.710 RESID 28 (V): CB 31.579 31.579 30.236 1.343 RESID 28 (V): H 7.544 7.544 7.406 0.138 RESID 29 (L): N 125.830 125.830 120.202 5.628 RESID 29 (L): HA 4.076 4.076 4.159 -0.083 RESID 29 (L): CA 57.516 57.516 57.114 0.402 RESID 29 (L): CB 41.577 41.577 41.075 0.501 RESID 29 (L): H 7.240 7.240 7.875 -0.635 RESID 30 (G): N 112.625 112.625 104.394 8.231 RESID 30 (G): CA 45.409 45.409 44.373 1.036 RESID 30 (G): H 8.879 8.879 8.029 0.850 RESID 31 (A): N 124.424 124.424 123.547 0.877 RESID 31 (A): HA 4.451 4.451 4.591 -0.140 RESID 31 (A): CA 52.173 52.173 51.351 0.822 RESID 31 (A): CB 19.857 19.857 19.589 0.268 RESID 31 (A): H 8.077 8.077 7.973 0.104 RESID 32 (E): N 125.293 125.293 123.382 1.911 RESID 32 (E): HA 4.086 4.086 4.105 -0.019 RESID 32 (E): CA 59.108 59.108 58.380 0.729 RESID 32 (E): CB 29.826 29.826 29.405 0.421 RESID 32 (E): H 9.216 9.216 8.801 0.415 RESID 33 (D): N 115.502 115.502 116.868 -1.366 RESID 33 (D): HA 4.709 4.709 4.628 0.081 RESID 33 (D): CA 52.992 52.992 54.062 -1.070 RESID 33 (D): CB 41.078 41.078 40.551 0.527 RESID 33 (D): H 8.177 8.177 8.218 -0.041 RESID 34 (G): N 105.896 105.896 108.129 -2.233 RESID 34 (G): CA 46.638 46.638 45.542 1.096 RESID 34 (G): H 7.588 7.588 7.918 -0.330 RESID 35 (C): N 114.179 114.179 115.800 -1.621 RESID 35 (C): HA 4.989 4.989 5.027 -0.038 RESID 35 (C): CA 57.668 57.668 55.845 1.823 RESID 35 (C): CB 31.737 31.737 31.175 0.562 RESID 35 (C): H 7.438 7.438 7.538 -0.100 RESID 36 (I): N 119.578 119.578 121.879 -2.301 RESID 36 (I): HA 3.706 3.706 4.410 -0.704 RESID 36 (I): CA 62.762 62.762 60.337 2.425 RESID 36 (I): CB 39.786 39.786 40.831 -1.045 RESID 36 (I): H 8.847 8.847 8.213 0.634 RESID 37 (S): N 126.282 126.282 120.695 5.587 RESID 37 (S): HA 5.059 5.059 4.989 0.070 RESID 37 (S): CA 57.226 57.226 56.186 1.040 RESID 37 (S): CB 66.983 66.983 65.107 1.876 RESID 37 (S): H 9.462 9.462 8.768 0.694 RESID 38 (T): N 112.015 112.015 114.907 -2.892 RESID 38 (T): HA 3.730 3.730 4.034 -0.304 RESID 38 (T): CA 66.443 66.443 66.452 -0.009 RESID 38 (T): CB 67.740 67.740 68.620 -0.880 RESID 38 (T): H 8.796 8.796 8.809 -0.013 RESID 39 (K): N 123.244 123.244 121.575 1.669 RESID 39 (K): HA 4.060 4.060 4.110 -0.050 RESID 39 (K): CA 59.557 59.557 59.353 0.203 RESID 39 (K): CB 32.240 32.240 31.728 0.512 RESID 39 (K): H 8.050 8.050 8.367 -0.317 RESID 40 (E): N 119.359 119.359 118.913 0.446 RESID 40 (E): HA 4.198 4.198 3.990 0.208 RESID 40 (E): CA 60.766 60.766 59.084 1.682 RESID 40 (E): CB 29.914 29.914 28.996 0.918 RESID 40 (E): H 7.750 7.750 8.297 -0.547 RESID 41 (L): N 119.256 119.256 120.343 -1.087 RESID 41 (L): HA 4.198 4.198 4.031 0.167 RESID 41 (L): CA 57.884 57.884 57.614 0.270 RESID 41 (L): CB 42.578 42.578 41.138 1.440 RESID 41 (L): H 8.349 8.349 8.214 0.135 RESID 42 (G): N 106.053 106.053 106.765 -0.712 RESID 42 (G): CA 48.140 48.140 47.104 1.036 RESID 42 (G): H 8.503 8.503 8.453 0.050 RESID 43 (K): N 120.946 120.946 122.079 -1.133 RESID 43 (K): HA 4.007 4.007 3.950 0.057 RESID 43 (K): CA 59.961 59.961 59.114 0.847 RESID 43 (K): CB 32.374 32.374 32.281 0.093 RESID 43 (K): H 7.319 7.319 7.425 -0.106 RESID 44 (V): N 119.639 119.639 119.835 -0.196 RESID 44 (V): HA 3.595 3.595 3.575 0.020 RESID 44 (V): CA 66.306 66.306 65.611 0.695 RESID 44 (V): CB 31.792 31.792 31.257 0.535 RESID 44 (V): H 7.570 7.570 7.467 0.103 RESID 45 (M): N 116.846 116.846 118.235 -1.389 RESID 45 (M): HA 4.186 4.186 3.969 0.217 RESID 45 (M): CA 58.345 58.345 59.368 -1.023 RESID 45 (M): CB 31.125 31.125 32.059 -0.934 RESID 45 (M): H 8.438 8.438 8.201 0.237 RESID 46 (R): N 118.762 118.762 118.407 0.355 RESID 46 (R): HA 4.652 4.652 3.985 0.667 RESID 46 (R): CA 59.351 59.351 59.089 0.262 RESID 46 (R): CB 30.055 30.055 29.900 0.155 RESID 46 (R): H 8.114 8.114 7.555 0.559 RESID 47 (M): N 122.339 122.339 119.002 3.337 RESID 47 (M): HA 4.225 4.225 4.186 0.039 RESID 47 (M): CA 59.117 59.117 58.385 0.733 RESID 47 (M): CB 32.404 32.404 32.258 0.146 RESID 47 (M): H 7.889 7.889 7.512 0.377 RESID 48 (L): N 117.654 117.654 117.870 -0.216 RESID 48 (L): HA 4.408 4.408 4.369 0.039 RESID 48 (L): CA 54.657 54.657 54.728 -0.071 RESID 48 (L): CB 41.779 41.779 41.968 -0.189 RESID 48 (L): H 7.516 7.516 7.545 -0.029 RESID 49 (G): N 107.494 107.494 106.779 0.715 RESID 49 (G): CA 45.899 45.899 44.889 1.010 RESID 49 (G): H 7.875 7.875 7.577 0.298 RESID 50 (Q): N 118.165 118.165 119.494 -1.329 RESID 50 (Q): HA 4.504 4.504 4.559 -0.055 RESID 50 (Q): CA 54.062 54.062 54.280 -0.218 RESID 50 (Q): CB 31.096 31.096 31.627 -0.531 RESID 50 (Q): H 8.025 8.025 8.068 -0.043 RESID 51 (N): N 116.752 116.752 120.471 -3.719 RESID 51 (N): HA 5.156 5.156 5.003 0.152 RESID 51 (N): CA 51.184 51.184 50.881 0.303 RESID 51 (N): CB 39.252 39.252 39.640 -0.388 RESID 51 (N): H 8.706 8.706 8.555 0.151 RESID 52 (P): HA 4.771 4.771 4.700 0.071 RESID 52 (P): CA 62.223 62.223 62.604 -0.381 RESID 52 (P): CB 32.016 32.016 32.273 -0.257 RESID 53 (T): N 114.441 114.441 109.239 5.202 RESID 53 (T): HA 4.623 4.623 4.728 -0.105 RESID 53 (T): CA 60.314 60.314 58.540 1.774 RESID 53 (T): CB 68.422 68.422 69.208 -0.786 RESID 53 (T): H 8.899 8.899 7.888 1.011 RESID 54 (P): HA 4.181 4.181 4.181 0.000 RESID 54 (P): CA 66.187 66.187 65.624 0.563 RESID 54 (P): CB 31.768 31.768 31.693 0.075 RESID 55 (E): N 117.303 117.303 117.082 0.221 RESID 55 (E): HA 4.025 4.025 4.032 -0.007 RESID 55 (E): CA 60.510 60.510 59.941 0.569 RESID 55 (E): CB 28.766 28.766 29.090 -0.324 RESID 55 (E): H 8.751 8.751 9.039 -0.288 RESID 56 (E): N 121.627 121.627 120.281 1.346 RESID 56 (E): HA 3.997 3.997 4.108 -0.111 RESID 56 (E): CA 59.200 59.200 58.980 0.220 RESID 56 (E): CB 30.049 30.049 29.664 0.385 RESID 56 (E): H 7.813 7.813 7.608 0.205 RESID 57 (L): N 118.921 118.921 119.741 -0.820 RESID 57 (L): HA 4.032 4.032 3.940 0.092 RESID 57 (L): CA 57.774 57.774 58.086 -0.312 RESID 57 (L): CB 42.648 42.648 41.751 0.897 RESID 57 (L): H 8.143 8.143 7.611 0.532 RESID 58 (Q): N 117.966 117.966 118.937 -0.971 RESID 58 (Q): HA 3.706 3.706 3.980 -0.274 RESID 58 (Q): CA 58.237 58.237 58.719 -0.482 RESID 58 (Q): CB 28.483 28.483 28.328 0.154 RESID 58 (Q): H 8.001 8.001 8.350 -0.349 RESID 59 (E): N 119.177 119.177 120.266 -1.089 RESID 59 (E): HA 4.041 4.041 4.183 -0.142 RESID 59 (E): CA 59.638 59.638 59.084 0.554 RESID 59 (E): CB 29.430 29.430 29.500 -0.070 RESID 59 (E): H 7.935 7.935 8.074 -0.139 RESID 60 (M): N 117.654 117.654 119.130 -1.476 RESID 60 (M): HA 3.936 3.936 4.178 -0.242 RESID 60 (M): CA 59.488 59.488 58.142 1.346 RESID 60 (M): CB 33.570 33.570 32.185 1.385 RESID 60 (M): H 7.640 7.640 8.172 -0.532 RESID 61 (I): N 118.132 118.132 119.708 -1.576 RESID 61 (I): HA 3.355 3.355 3.622 -0.267 RESID 61 (I): CA 64.391 64.391 65.364 -0.973 RESID 61 (I): CB 37.439 37.439 37.536 -0.097 RESID 61 (I): H 7.334 7.334 7.815 -0.481 RESID 62 (D): N 119.480 119.480 120.051 -0.571 RESID 62 (D): HA 4.274 4.274 4.351 -0.077 RESID 62 (D): CA 57.424 57.424 56.894 0.530 RESID 62 (D): CB 40.307 40.307 39.916 0.391 RESID 62 (D): H 8.754 8.754 7.955 0.799 RESID 63 (E): N 116.032 116.032 117.994 -1.962 RESID 63 (E): HA 4.031 4.031 4.110 -0.079 RESID 63 (E): CA 58.818 58.818 58.560 0.258 RESID 63 (E): CB 30.459 30.459 29.876 0.583 RESID 63 (E): H 7.588 7.588 8.016 -0.428 RESID 64 (V): N 107.386 107.386 116.797 -9.411 RESID 64 (V): HA 4.526 4.526 4.046 0.480 RESID 64 (V): CA 60.594 60.594 62.608 -2.014 RESID 64 (V): CB 32.361 32.361 32.524 -0.163 RESID 64 (V): H 7.222 7.222 7.293 -0.071 RESID 65 (D): N 121.993 121.993 120.131 1.862 RESID 65 (D): HA 4.660 4.660 4.631 0.029 RESID 65 (D): CA 53.470 53.470 53.713 -0.243 RESID 65 (D): CB 40.397 40.397 41.108 -0.711 RESID 65 (D): H 7.576 7.576 8.195 -0.619 RESID 66 (E): N 128.234 128.234 125.951 2.283 RESID 66 (E): HA 4.180 4.180 3.987 0.193 RESID 66 (E): CA 58.471 58.471 58.648 -0.177 RESID 66 (E): CB 30.870 30.870 29.948 0.923 RESID 66 (E): H 8.586 8.586 8.553 0.033 RESID 67 (D): N 114.535 114.535 114.942 -0.407 RESID 67 (D): HA 4.722 4.722 4.497 0.225 RESID 67 (D): CA 52.428 52.428 53.864 -1.436 RESID 67 (D): CB 40.337 40.337 40.577 -0.240 RESID 67 (D): H 7.969 7.969 7.995 -0.026 RESID 68 (G): N 108.961 108.961 107.640 1.321 RESID 68 (G): CA 47.178 47.178 45.878 1.300 RESID 68 (G): H 7.766 7.766 7.663 0.103 RESID 69 (S): N 116.683 116.683 116.295 0.388 RESID 69 (S): HA 4.234 4.234 4.172 0.062 RESID 69 (S): CA 60.271 60.271 59.904 0.367 RESID 69 (S): CB 64.864 64.864 63.957 0.907 RESID 69 (S): H 8.469 8.469 9.164 -0.695 RESID 70 (G): N 116.564 116.564 111.819 4.745 RESID 70 (G): CA 45.694 45.694 45.470 0.224 RESID 70 (G): H 10.834 10.834 8.656 2.178 RESID 71 (T): N 107.543 107.543 111.183 -3.640 RESID 71 (T): HA 4.891 4.891 5.220 -0.329 RESID 71 (T): CA 58.480 58.480 59.721 -1.241 RESID 71 (T): CB 73.920 73.920 72.704 1.216 RESID 71 (T): H 7.651 7.651 7.428 0.223 RESID 72 (V): N 126.890 126.890 122.794 4.096 RESID 72 (V): HA 5.068 5.068 4.700 0.368 RESID 72 (V): CA 61.691 61.691 61.101 0.590 RESID 72 (V): CB 33.970 33.970 33.946 0.024 RESID 72 (V): H 9.698 9.698 9.051 0.647 RESID 73 (D): N 129.120 129.120 127.272 1.848 RESID 73 (D): HA 5.154 5.154 5.047 0.107 RESID 73 (D): CA 52.448 52.448 52.524 -0.076 RESID 73 (D): CB 41.552 41.552 42.892 -1.340 RESID 73 (D): H 8.807 8.807 8.705 0.102 RESID 74 (F): N 118.110 118.110 119.883 -1.773 RESID 74 (F): HA 3.333 3.333 3.846 -0.513 RESID 74 (F): CA 61.653 61.653 63.344 -1.691 RESID 74 (F): CB 38.540 38.540 38.810 -0.270 RESID 74 (F): H 8.511 8.511 8.803 -0.292 RESID 75 (D): N 117.145 117.145 119.042 -1.897 RESID 75 (D): HA 3.981 3.981 4.461 -0.480 RESID 75 (D): CA 58.004 58.004 58.499 -0.495 RESID 75 (D): CB 40.342 40.342 39.867 0.475 RESID 75 (D): H 7.601 7.601 8.827 -1.226 RESID 76 (E): N 120.605 120.605 120.060 0.545 RESID 76 (E): HA 4.050 4.050 4.049 0.001 RESID 76 (E): CA 58.330 58.330 59.298 -0.968 RESID 76 (E): CB 30.095 30.095 29.435 0.660 RESID 76 (E): H 8.235 8.235 8.534 -0.299 RESID 77 (F): N 123.122 123.122 121.921 1.201 RESID 77 (F): HA 3.975 3.975 4.211 -0.236 RESID 77 (F): CA 60.508 60.508 60.695 -0.187 RESID 77 (F): CB 39.563 39.563 38.933 0.630 RESID 77 (F): H 8.983 8.983 8.708 0.275 RESID 78 (L): N 118.537 118.537 119.702 -1.165 RESID 78 (L): HA 3.289 3.289 3.491 -0.202 RESID 78 (L): CA 58.109 58.109 58.226 -0.117 RESID 78 (L): CB 41.480 41.480 41.347 0.133 RESID 78 (L): H 7.842 7.842 8.069 -0.227 RESID 79 (V): N 117.650 117.650 119.008 -1.358 RESID 79 (V): HA 3.271 3.271 3.569 -0.298 RESID 79 (V): CA 66.435 66.435 67.308 -0.873 RESID 79 (V): CB 31.014 31.014 31.564 -0.550 RESID 79 (V): H 6.834 6.834 8.049 -1.215 RESID 80 (M): N 120.117 120.117 120.069 0.048 RESID 80 (M): HA 3.550 3.550 4.122 -0.572 RESID 80 (M): CA 59.506 59.506 58.661 0.845 RESID 80 (M): CB 34.002 34.002 32.308 1.694 RESID 80 (M): H 7.990 7.990 8.515 -0.525 RESID 81 (M): N 116.622 116.622 119.612 -2.990 RESID 81 (M): HA 4.074 4.074 4.207 -0.133 RESID 81 (M): CA 56.657 56.657 58.571 -1.913 RESID 81 (M): CB 32.334 32.334 31.869 0.465 RESID 81 (M): H 8.148 8.148 7.796 0.352 RESID 82 (V): N 117.651 117.651 119.619 -1.968 RESID 82 (V): HA 3.934 3.934 3.712 0.222 RESID 82 (V): CA 66.177 66.177 66.674 -0.497 RESID 82 (V): CB 31.243 31.243 31.100 0.143 RESID 82 (V): H 8.082 8.082 8.092 -0.010 RESID 83 (R): N 120.226 120.226 121.590 -1.364 RESID 83 (R): HA 3.821 3.821 4.262 -0.441 RESID 83 (R): CA 59.590 59.590 59.698 -0.108 RESID 83 (R): CB 29.982 29.982 30.328 -0.346 RESID 83 (R): H 8.086 8.086 8.871 -0.785 RESID 84 (C): N 115.892 115.892 115.792 0.100 RESID 84 (C): HA 4.434 4.434 4.252 0.182 RESID 84 (C): CA 61.537 61.537 61.397 0.140 RESID 84 (C): CB 27.440 27.440 27.641 -0.201 RESID 84 (C): H 7.754 7.754 8.328 -0.574 RESID 85 (M): HA 4.416 4.416 4.322 0.094 RESID 85 (M): CA 57.720 57.720 57.143 0.577 RESID 85 (M): CB 34.275 34.275 32.818 1.457 RESID 86 (K): N 119.961 119.961 118.729 1.232 RESID 86 (K): HA 4.348 4.348 4.037 0.311 RESID 86 (K): CA 56.728 56.728 58.019 -1.291 RESID 86 (K): CB 33.369 33.369 33.192 0.177 RESID 86 (K): H 7.886 7.886 8.164 -0.278 RESID 87 (D): N 121.700 121.700 118.256 3.444 RESID 87 (D): HA 4.721 4.721 4.416 0.305 RESID 87 (D): CA 54.582 54.582 55.583 -1.001 RESID 87 (D): CB 41.302 41.302 41.087 0.215 RESID 87 (D): H 8.219 8.219 8.250 -0.031 RESID 88 (D): N 121.739 121.739 121.698 0.041 RESID 88 (D): HA 4.732 4.732 4.914 -0.182 RESID 88 (D): CA 54.254 54.254 53.675 0.579 RESID 88 (D): CB 41.348 41.348 39.701 1.647 RESID 88 (D): H 8.256 8.256 8.648 -0.392 N HA C CA CB H RESID 3 (D): 2.620 0.044 ----- -0.580 0.897 -0.135 RESID 4 (I): -0.551 0.344 ----- -1.101 -0.065 0.778 RESID 5 (Y): 2.369 0.365 ----- -2.324 0.022 -0.061 RESID 6 (K): 1.435 0.141 ----- -0.620 0.119 -0.360 RESID 7 (A): -0.997 0.029 ----- -0.266 -0.049 -0.406 RESID 8 (A): -1.786 0.198 ----- -0.372 0.417 -0.536 RESID 9 (V): 1.185 0.035 ----- -0.574 0.741 0.063 RESID 10 (E): 1.268 0.123 ----- -0.245 -0.197 -0.054 RESID 11 (Q): -3.832 0.256 ----- -1.894 0.280 -0.417 RESID 12 (L): 0.380 0.455 ----- 0.062 0.889 -0.237 RESID 13 (T): 1.036 0.196 ----- -0.687 1.096 0.960 RESID 14 (E): 0.708 0.013 ----- -0.679 0.182 0.014 RESID 15 (E): -1.054 -0.036 ----- 0.808 0.311 -0.055 RESID 16 (Q): 0.930 -0.313 ----- 0.205 0.798 0.231 RESID 17 (K): -0.963 0.184 ----- 2.357 0.070 0.655 RESID 18 (N): -0.674 0.055 ----- -0.239 -0.471 0.307 RESID 19 (E): 2.944 0.069 ----- 0.461 -0.624 -0.122 RESID 20 (F): -1.610 0.533 ----- -1.484 -0.819 0.360 RESID 21 (K): 3.206 -0.220 ----- -1.391 -0.675 0.420 RESID 22 (A): -0.615 0.001 ----- 0.037 -0.481 -0.101 RESID 23 (A): ----- 0.022 ----- 0.364 0.847 ----- RESID 24 (F): 2.556 -0.072 ----- 1.049 0.797 0.990 RESID 25 (D): -2.351 -0.116 ----- -0.609 -0.751 0.023 RESID 26 (I): 0.316 0.042 ----- -0.779 -0.273 -0.436 RESID 27 (F): 3.843 0.725 ----- -1.037 1.785 0.017 RESID 28 (V): -8.295 0.119 ----- -0.710 1.343 0.138 RESID 29 (L): 5.628 -0.083 ----- 0.402 0.501 -0.635 RESID 30 (G): 8.231 ----- ----- 1.036 ----- 0.850 RESID 31 (A): 0.877 -0.140 ----- 0.822 0.268 0.104 RESID 32 (E): 1.911 -0.019 ----- 0.729 0.421 0.415 RESID 33 (D): -1.366 0.081 ----- -1.070 0.527 -0.041 RESID 34 (G): -2.233 ----- ----- 1.096 ----- -0.330 RESID 35 (C): -1.621 -0.038 ----- 1.823 0.562 -0.100 RESID 36 (I): -2.301 -0.704 ----- 2.425 -1.045 0.634 RESID 37 (S): 5.587 0.070 ----- 1.040 1.876 0.694 RESID 38 (T): -2.892 -0.304 ----- -0.009 -0.880 -0.013 RESID 39 (K): 1.669 -0.050 ----- 0.203 0.512 -0.317 RESID 40 (E): 0.446 0.208 ----- 1.682 0.918 -0.547 RESID 41 (L): -1.087 0.167 ----- 0.270 1.440 0.135 RESID 42 (G): -0.712 ----- ----- 1.036 ----- 0.050 RESID 43 (K): -1.133 0.057 ----- 0.847 0.093 -0.106 RESID 44 (V): -0.196 0.020 ----- 0.695 0.535 0.103 RESID 45 (M): -1.389 0.217 ----- -1.023 -0.934 0.237 RESID 46 (R): 0.355 0.667 ----- 0.262 0.155 0.559 RESID 47 (M): 3.337 0.039 ----- 0.733 0.146 0.377 RESID 48 (L): -0.216 0.039 ----- -0.071 -0.189 -0.029 RESID 49 (G): 0.715 ----- ----- 1.010 ----- 0.298 RESID 50 (Q): -1.329 -0.055 ----- -0.218 -0.531 -0.043 RESID 51 (N): -3.719 0.152 ----- 0.303 -0.388 0.151 RESID 52 (P): ----- 0.071 ----- -0.381 -0.257 ----- RESID 53 (T): 5.202 -0.105 ----- 1.774 -0.786 1.011 RESID 54 (P): ----- 0.000 ----- 0.563 0.075 ----- RESID 55 (E): 0.221 -0.007 ----- 0.569 -0.324 -0.288 RESID 56 (E): 1.346 -0.111 ----- 0.220 0.385 0.205 RESID 57 (L): -0.820 0.092 ----- -0.312 0.897 0.532 RESID 58 (Q): -0.971 -0.274 ----- -0.482 0.154 -0.349 RESID 59 (E): -1.089 -0.142 ----- 0.554 -0.070 -0.139 RESID 60 (M): -1.476 -0.242 ----- 1.346 1.385 -0.532 RESID 61 (I): -1.576 -0.267 ----- -0.973 -0.097 -0.481 RESID 62 (D): -0.571 -0.077 ----- 0.530 0.391 0.799 RESID 63 (E): -1.962 -0.079 ----- 0.258 0.583 -0.428 RESID 64 (V): -9.411 0.480 ----- -2.014 -0.163 -0.071 RESID 65 (D): 1.862 0.029 ----- -0.243 -0.711 -0.619 RESID 66 (E): 2.283 0.193 ----- -0.177 0.923 0.033 RESID 67 (D): -0.407 0.225 ----- -1.436 -0.240 -0.026 RESID 68 (G): 1.321 ----- ----- 1.300 ----- 0.103 RESID 69 (S): 0.388 0.062 ----- 0.367 0.907 -0.695 RESID 70 (G): 4.745 ----- ----- 0.224 ----- 2.178 RESID 71 (T): -3.640 -0.329 ----- -1.241 1.216 0.223 RESID 72 (V): 4.096 0.368 ----- 0.590 0.024 0.647 RESID 73 (D): 1.848 0.107 ----- -0.076 -1.340 0.102 RESID 74 (F): -1.773 -0.513 ----- -1.691 -0.270 -0.292 RESID 75 (D): -1.897 -0.480 ----- -0.495 0.475 -1.226 RESID 76 (E): 0.545 0.001 ----- -0.968 0.660 -0.299 RESID 77 (F): 1.201 -0.236 ----- -0.187 0.630 0.275 RESID 78 (L): -1.165 -0.202 ----- -0.117 0.133 -0.227 RESID 79 (V): -1.358 -0.298 ----- -0.873 -0.550 -1.215 RESID 80 (M): 0.048 -0.572 ----- 0.845 1.694 -0.525 RESID 81 (M): -2.990 -0.133 ----- -1.913 0.465 0.352 RESID 82 (V): -1.968 0.222 ----- -0.497 0.143 -0.010 RESID 83 (R): -1.364 -0.441 ----- -0.108 -0.346 -0.785 RESID 84 (C): 0.100 0.182 ----- 0.140 -0.201 -0.574 RESID 85 (M): ----- 0.094 ----- 0.577 1.457 ----- RESID 86 (K): 1.232 0.311 ----- -1.291 0.177 -0.278 RESID 87 (D): 3.444 0.305 ----- -1.001 0.215 -0.031 RESID 88 (D): 0.041 -0.182 ----- 0.579 1.647 -0.392 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 82 Average Difference: -0.075 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 93 Average Difference: -0.039 +/- 0.258 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: 0.979 ppm Count: 87 Average Difference: 0.045 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 81 Average Difference: -0.253 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 82 Average Difference: -0.018 +/- 0.518 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.992 -0.336 RESID 2 (D): CA 54.796 54.796 53.530 1.266 RESID 2 (D): CB 41.624 41.624 41.240 0.384 RESID 3 (D): N 122.846 122.846 121.242 1.604 RESID 3 (D): HA 4.489 4.489 4.453 0.036 RESID 3 (D): CA 55.825 55.825 56.866 -1.041 RESID 3 (D): CB 41.421 41.421 40.510 0.911 RESID 3 (D): H 8.509 8.509 8.740 -0.231 RESID 4 (I): N 119.356 119.356 118.673 0.683 RESID 4 (I): HA 3.916 3.916 3.759 0.157 RESID 4 (I): CA 63.695 63.695 63.811 -0.116 RESID 4 (I): CB 37.856 37.856 37.072 0.784 RESID 4 (I): H 8.227 8.227 8.060 0.167 RESID 5 (Y): N 121.143 121.143 119.082 2.061 RESID 5 (Y): HA 4.411 4.411 4.085 0.326 RESID 5 (Y): CA 60.139 60.139 62.249 -2.110 RESID 5 (Y): CB 37.788 37.788 37.777 0.011 RESID 5 (Y): H 7.639 7.639 7.986 -0.347 RESID 6 (K): N 120.843 120.843 120.102 0.741 RESID 6 (K): HA 3.989 3.989 3.825 0.164 RESID 6 (K): CA 59.578 59.578 60.530 -0.952 RESID 6 (K): CB 32.319 32.319 32.223 0.096 RESID 6 (K): H 7.929 7.929 8.639 -0.710 RESID 7 (A): N 120.497 120.497 121.121 -0.624 RESID 7 (A): HA 4.144 4.144 4.065 0.079 RESID 7 (A): CA 54.651 54.651 55.005 -0.354 RESID 7 (A): CB 17.978 17.978 18.240 -0.262 RESID 7 (A): H 7.934 7.934 7.825 0.109 RESID 8 (A): N 119.953 119.953 121.539 -1.586 RESID 8 (A): HA 4.182 4.182 4.012 0.170 RESID 8 (A): CA 54.675 54.675 54.907 -0.232 RESID 8 (A): CB 18.473 18.473 18.294 0.179 RESID 8 (A): H 7.479 7.479 7.774 -0.295 RESID 9 (V): N 119.227 119.227 118.723 0.504 RESID 9 (V): HA 3.561 3.561 3.460 0.101 RESID 9 (V): CA 66.248 66.248 66.866 -0.618 RESID 9 (V): CB 32.064 32.064 31.854 0.210 RESID 9 (V): H 8.030 8.030 8.474 -0.444 RESID 10 (E): N 118.451 118.451 118.785 -0.334 RESID 10 (E): HA 4.117 4.117 3.926 0.191 RESID 10 (E): CA 58.360 58.360 59.325 -0.965 RESID 10 (E): CB 29.549 29.549 29.492 0.057 RESID 10 (E): H 7.763 7.763 8.522 -0.759 RESID 11 (Q): N 114.938 114.938 118.409 -3.471 RESID 11 (Q): HA 4.306 4.306 4.060 0.246 RESID 11 (Q): CA 55.612 55.612 57.261 -1.649 RESID 11 (Q): CB 29.388 29.388 28.731 0.657 RESID 11 (Q): H 7.405 7.405 7.706 -0.301 RESID 12 (L): N 120.828 120.828 118.001 2.827 RESID 12 (L): HA 4.531 4.531 4.065 0.466 RESID 12 (L): CA 55.320 55.320 56.324 -1.004 RESID 12 (L): CB 43.126 43.126 42.128 0.998 RESID 12 (L): H 7.385 7.385 7.346 0.039 RESID 13 (T): N 113.928 113.928 112.643 1.285 RESID 13 (T): HA 4.445 4.445 4.588 -0.143 RESID 13 (T): CA 60.804 60.804 60.262 0.542 RESID 13 (T): CB 71.151 71.151 70.701 0.450 RESID 13 (T): H 8.930 8.930 8.678 0.252 RESID 14 (E): N 121.720 121.720 121.676 0.044 RESID 14 (E): HA 3.988 3.988 3.949 0.039 RESID 14 (E): CA 59.958 59.958 60.541 -0.583 RESID 14 (E): CB 29.275 29.275 29.238 0.038 RESID 14 (E): H 9.028 9.028 8.892 0.136 RESID 15 (E): N 117.744 117.744 118.270 -0.526 RESID 15 (E): HA 4.063 4.063 4.071 -0.008 RESID 15 (E): CA 60.335 60.335 59.038 1.298 RESID 15 (E): CB 29.160 29.160 28.902 0.258 RESID 15 (E): H 8.651 8.651 8.587 0.064 RESID 16 (Q): N 119.476 119.476 119.817 -0.341 RESID 16 (Q): HA 3.812 3.812 4.021 -0.209 RESID 16 (Q): CA 59.109 59.109 58.642 0.467 RESID 16 (Q): CB 29.391 29.391 28.492 0.899 RESID 16 (Q): H 7.872 7.872 7.695 0.177 RESID 17 (K): N 118.609 118.609 119.595 -0.986 RESID 17 (K): HA 4.011 4.011 3.823 0.188 RESID 17 (K): CA 61.873 61.873 59.551 2.322 RESID 17 (K): CB 32.149 32.149 32.098 0.051 RESID 17 (K): H 8.572 8.572 8.191 0.381 RESID 18 (N): N 117.908 117.908 118.914 -1.006 RESID 18 (N): HA 4.564 4.564 4.461 0.103 RESID 18 (N): CA 56.022 56.022 56.198 -0.176 RESID 18 (N): CB 37.884 37.884 38.457 -0.573 RESID 18 (N): H 8.581 8.581 8.263 0.318 RESID 19 (E): N 123.446 123.446 120.347 3.099 RESID 19 (E): HA 4.178 4.178 4.211 -0.033 RESID 19 (E): CA 59.926 59.926 59.259 0.667 RESID 19 (E): CB 29.004 29.004 29.418 -0.414 RESID 19 (E): H 7.993 7.993 7.984 0.009 RESID 20 (F): N 117.821 117.821 119.795 -1.974 RESID 20 (F): HA 4.922 4.922 4.483 0.439 RESID 20 (F): CA 59.844 59.844 60.483 -0.639 RESID 20 (F): CB 37.902 37.902 38.686 -0.784 RESID 20 (F): H 8.528 8.528 8.341 0.187 RESID 21 (K): N 122.656 122.656 120.407 2.249 RESID 21 (K): HA 4.029 4.029 4.242 -0.213 RESID 21 (K): CA 58.695 58.695 59.889 -1.194 RESID 21 (K): CB 31.651 31.651 32.572 -0.920 RESID 21 (K): H 8.929 8.929 8.577 0.352 RESID 22 (A): N 121.479 121.479 121.136 0.343 RESID 22 (A): HA 4.206 4.206 4.198 0.008 RESID 22 (A): CA 55.100 55.100 55.053 0.047 RESID 22 (A): CB 17.866 17.866 18.142 -0.276 RESID 22 (A): H 7.799 7.799 7.749 0.050 RESID 23 (A): HA 4.083 4.083 4.086 -0.003 RESID 23 (A): CA 55.161 55.161 54.882 0.279 RESID 23 (A): CB 18.997 18.997 18.262 0.734 RESID 24 (F): N 121.493 121.493 119.389 2.104 RESID 24 (F): HA 3.473 3.473 3.632 -0.159 RESID 24 (F): CA 62.426 62.426 61.438 0.988 RESID 24 (F): CB 39.779 39.779 38.937 0.842 RESID 24 (F): H 9.053 9.053 7.900 1.153 RESID 25 (D): N 116.518 116.518 119.585 -3.067 RESID 25 (D): HA 4.229 4.229 4.300 -0.071 RESID 25 (D): CA 57.025 57.025 57.047 -0.022 RESID 25 (D): CB 39.863 39.863 40.865 -1.002 RESID 25 (D): H 8.512 8.512 7.944 0.568 RESID 26 (I): N 119.213 119.213 118.960 0.253 RESID 26 (I): HA 3.785 3.785 3.658 0.127 RESID 26 (I): CA 63.688 63.688 64.462 -0.774 RESID 26 (I): CB 37.954 37.954 38.041 -0.087 RESID 26 (I): H 7.221 7.221 7.568 -0.347 RESID 27 (F): N 123.265 123.265 120.124 3.141 RESID 27 (F): HA 4.738 4.738 3.992 0.746 RESID 27 (F): CA 60.009 60.009 61.378 -1.369 RESID 27 (F): CB 40.310 40.310 38.960 1.350 RESID 27 (F): H 8.287 8.287 8.162 0.125 RESID 28 (V): N 106.013 106.013 113.753 -7.740 RESID 28 (V): HA 3.973 3.973 4.065 -0.092 RESID 28 (V): CA 61.298 61.298 61.778 -0.479 RESID 28 (V): CB 31.579 31.579 30.329 1.250 RESID 28 (V): H 7.544 7.544 7.351 0.193 RESID 29 (L): N 125.830 125.830 120.736 5.094 RESID 29 (L): HA 4.076 4.076 4.124 -0.048 RESID 29 (L): CA 57.516 57.516 57.319 0.197 RESID 29 (L): CB 41.577 41.577 40.863 0.714 RESID 29 (L): H 7.240 7.240 8.114 -0.874 RESID 30 (G): N 112.625 112.625 104.101 8.524 RESID 30 (G): CA 45.409 45.409 44.277 1.132 RESID 30 (G): H 8.879 8.879 8.214 0.665 RESID 31 (A): N 124.424 124.424 123.467 0.957 RESID 31 (A): HA 4.451 4.451 4.553 -0.102 RESID 31 (A): CA 52.173 52.173 50.915 1.258 RESID 31 (A): CB 19.857 19.857 19.500 0.357 RESID 31 (A): H 8.077 8.077 8.066 0.011 RESID 32 (E): N 125.293 125.293 124.197 1.096 RESID 32 (E): HA 4.086 4.086 4.087 -0.001 RESID 32 (E): CA 59.108 59.108 58.532 0.576 RESID 32 (E): CB 29.826 29.826 29.579 0.247 RESID 32 (E): H 9.216 9.216 8.861 0.355 RESID 33 (D): N 115.502 115.502 117.237 -1.735 RESID 33 (D): HA 4.709 4.709 4.585 0.124 RESID 33 (D): CA 52.992 52.992 54.336 -1.344 RESID 33 (D): CB 41.078 41.078 40.587 0.491 RESID 33 (D): H 8.177 8.177 8.092 0.085 RESID 34 (G): N 105.896 105.896 106.987 -1.091 RESID 34 (G): CA 46.638 46.638 45.604 1.034 RESID 34 (G): H 7.588 7.588 7.846 -0.258 RESID 35 (C): N 114.179 114.179 118.015 -3.836 RESID 35 (C): HA 4.989 4.989 4.698 0.291 RESID 35 (C): CA 57.668 57.668 57.685 -0.017 RESID 35 (C): CB 31.737 31.737 30.565 1.172 RESID 35 (C): H 7.438 7.438 7.407 0.031 RESID 36 (I): N 119.578 119.578 124.248 -4.670 RESID 36 (I): HA 3.706 3.706 4.047 -0.341 RESID 36 (I): CA 62.762 62.762 61.492 1.270 RESID 36 (I): CB 39.786 39.786 38.484 1.302 RESID 36 (I): H 8.847 8.847 8.308 0.539 RESID 37 (S): N 126.282 126.282 121.128 5.154 RESID 37 (S): HA 5.059 5.059 5.132 -0.073 RESID 37 (S): CA 57.226 57.226 55.838 1.388 RESID 37 (S): CB 66.983 66.983 65.355 1.628 RESID 37 (S): H 9.462 9.462 8.587 0.875 RESID 38 (T): N 112.015 112.015 116.330 -4.315 RESID 38 (T): HA 3.730 3.730 4.031 -0.301 RESID 38 (T): CA 66.443 66.443 65.844 0.599 RESID 38 (T): CB 67.740 67.740 68.454 -0.714 RESID 38 (T): H 8.796 8.796 8.799 -0.003 RESID 39 (K): N 123.244 123.244 122.256 0.988 RESID 39 (K): HA 4.060 4.060 4.040 0.020 RESID 39 (K): CA 59.557 59.557 59.845 -0.288 RESID 39 (K): CB 32.240 32.240 31.529 0.711 RESID 39 (K): H 8.050 8.050 8.374 -0.324 RESID 40 (E): N 119.359 119.359 119.012 0.347 RESID 40 (E): HA 4.198 4.198 4.139 0.059 RESID 40 (E): CA 60.766 60.766 59.005 1.761 RESID 40 (E): CB 29.914 29.914 29.019 0.895 RESID 40 (E): H 7.750 7.750 7.776 -0.026 RESID 41 (L): N 119.256 119.256 120.442 -1.186 RESID 41 (L): HA 4.198 4.198 4.257 -0.059 RESID 41 (L): CA 57.884 57.884 57.955 -0.071 RESID 41 (L): CB 42.578 42.578 41.792 0.786 RESID 41 (L): H 8.349 8.349 8.240 0.109 RESID 42 (G): N 106.053 106.053 107.309 -1.256 RESID 42 (G): CA 48.140 48.140 47.387 0.753 RESID 42 (G): H 8.503 8.503 8.712 -0.209 RESID 43 (K): N 120.946 120.946 122.291 -1.345 RESID 43 (K): HA 4.007 4.007 4.051 -0.044 RESID 43 (K): CA 59.961 59.961 58.906 1.055 RESID 43 (K): CB 32.374 32.374 32.207 0.167 RESID 43 (K): H 7.319 7.319 7.612 -0.293 RESID 44 (V): N 119.639 119.639 120.972 -1.333 RESID 44 (V): HA 3.595 3.595 3.536 0.059 RESID 44 (V): CA 66.306 66.306 66.922 -0.616 RESID 44 (V): CB 31.792 31.792 31.682 0.110 RESID 44 (V): H 7.570 7.570 7.701 -0.131 RESID 45 (M): N 116.846 116.846 117.448 -0.602 RESID 45 (M): HA 4.186 4.186 4.112 0.074 RESID 45 (M): CA 58.345 58.345 57.777 0.568 RESID 45 (M): CB 31.125 31.125 31.402 -0.277 RESID 45 (M): H 8.438 8.438 8.332 0.106 RESID 46 (R): N 118.762 118.762 120.541 -1.779 RESID 46 (R): HA 4.652 4.652 4.261 0.391 RESID 46 (R): CA 59.351 59.351 59.244 0.107 RESID 46 (R): CB 30.055 30.055 30.161 -0.106 RESID 46 (R): H 8.114 8.114 7.919 0.195 RESID 47 (M): N 122.339 122.339 120.358 1.981 RESID 47 (M): HA 4.225 4.225 4.158 0.067 RESID 47 (M): CA 59.117 59.117 58.580 0.537 RESID 47 (M): CB 32.404 32.404 32.585 -0.181 RESID 47 (M): H 7.889 7.889 7.785 0.104 RESID 48 (L): N 117.654 117.654 117.074 0.580 RESID 48 (L): HA 4.408 4.408 4.175 0.233 RESID 48 (L): CA 54.657 54.657 55.512 -0.855 RESID 48 (L): CB 41.779 41.779 42.214 -0.435 RESID 48 (L): H 7.516 7.516 7.735 -0.219 RESID 49 (G): N 107.494 107.494 105.197 2.297 RESID 49 (G): CA 45.899 45.899 44.612 1.287 RESID 49 (G): H 7.875 7.875 7.682 0.193 RESID 50 (Q): N 118.165 118.165 119.956 -1.791 RESID 50 (Q): HA 4.504 4.504 4.525 -0.021 RESID 50 (Q): CA 54.062 54.062 54.220 -0.158 RESID 50 (Q): CB 31.096 31.096 30.569 0.527 RESID 50 (Q): H 8.025 8.025 7.841 0.184 RESID 51 (N): N 116.752 116.752 120.155 -3.403 RESID 51 (N): HA 5.156 5.156 5.016 0.140 RESID 51 (N): CA 51.184 51.184 50.319 0.865 RESID 51 (N): CB 39.252 39.252 39.221 0.031 RESID 51 (N): H 8.706 8.706 8.609 0.097 RESID 52 (P): HA 4.771 4.771 4.729 0.042 RESID 52 (P): CA 62.223 62.223 62.704 -0.481 RESID 52 (P): CB 32.016 32.016 32.163 -0.147 RESID 53 (T): N 114.441 114.441 110.780 3.661 RESID 53 (T): HA 4.623 4.623 4.694 -0.071 RESID 53 (T): CA 60.314 60.314 59.352 0.962 RESID 53 (T): CB 68.422 68.422 68.451 -0.029 RESID 53 (T): H 8.899 8.899 7.923 0.976 RESID 54 (P): HA 4.181 4.181 4.267 -0.086 RESID 54 (P): CA 66.187 66.187 65.325 0.862 RESID 54 (P): CB 31.768 31.768 32.000 -0.232 RESID 55 (E): N 117.303 117.303 118.724 -1.421 RESID 55 (E): HA 4.025 4.025 4.033 -0.008 RESID 55 (E): CA 60.510 60.510 59.625 0.885 RESID 55 (E): CB 28.766 28.766 29.252 -0.486 RESID 55 (E): H 8.751 8.751 8.891 -0.140 RESID 56 (E): N 121.627 121.627 119.271 2.356 RESID 56 (E): HA 3.997 3.997 4.320 -0.323 RESID 56 (E): CA 59.200 59.200 58.625 0.575 RESID 56 (E): CB 30.049 30.049 29.290 0.759 RESID 56 (E): H 7.813 7.813 7.658 0.155 RESID 57 (L): N 118.921 118.921 120.458 -1.537 RESID 57 (L): HA 4.032 4.032 4.003 0.029 RESID 57 (L): CA 57.774 57.774 58.448 -0.674 RESID 57 (L): CB 42.648 42.648 41.667 0.981 RESID 57 (L): H 8.143 8.143 7.484 0.659 RESID 58 (Q): N 117.966 117.966 119.037 -1.071 RESID 58 (Q): HA 3.706 3.706 3.901 -0.195 RESID 58 (Q): CA 58.237 58.237 59.312 -1.075 RESID 58 (Q): CB 28.483 28.483 28.619 -0.136 RESID 58 (Q): H 8.001 8.001 7.955 0.046 RESID 59 (E): N 119.177 119.177 119.980 -0.803 RESID 59 (E): HA 4.041 4.041 3.973 0.068 RESID 59 (E): CA 59.638 59.638 59.499 0.139 RESID 59 (E): CB 29.430 29.430 29.550 -0.121 RESID 59 (E): H 7.935 7.935 8.039 -0.104 RESID 60 (M): N 117.654 117.654 119.623 -1.969 RESID 60 (M): HA 3.936 3.936 4.166 -0.230 RESID 60 (M): CA 59.488 59.488 58.143 1.345 RESID 60 (M): CB 33.570 33.570 32.389 1.181 RESID 60 (M): H 7.640 7.640 8.124 -0.484 RESID 61 (I): N 118.132 118.132 118.994 -0.862 RESID 61 (I): HA 3.355 3.355 3.586 -0.231 RESID 61 (I): CA 64.391 64.391 65.188 -0.797 RESID 61 (I): CB 37.439 37.439 37.548 -0.109 RESID 61 (I): H 7.334 7.334 7.644 -0.310 RESID 62 (D): N 119.480 119.480 121.010 -1.530 RESID 62 (D): HA 4.274 4.274 4.280 -0.006 RESID 62 (D): CA 57.424 57.424 57.000 0.424 RESID 62 (D): CB 40.307 40.307 40.445 -0.138 RESID 62 (D): H 8.754 8.754 8.390 0.364 RESID 63 (E): N 116.032 116.032 117.956 -1.924 RESID 63 (E): HA 4.031 4.031 4.085 -0.054 RESID 63 (E): CA 58.818 58.818 58.547 0.271 RESID 63 (E): CB 30.459 30.459 29.741 0.718 RESID 63 (E): H 7.588 7.588 7.823 -0.235 RESID 64 (V): N 107.386 107.386 116.372 -8.986 RESID 64 (V): HA 4.526 4.526 4.039 0.487 RESID 64 (V): CA 60.594 60.594 62.757 -2.163 RESID 64 (V): CB 32.361 32.361 32.563 -0.202 RESID 64 (V): H 7.222 7.222 7.614 -0.392 RESID 65 (D): N 121.993 121.993 122.070 -0.077 RESID 65 (D): HA 4.660 4.660 4.659 0.001 RESID 65 (D): CA 53.470 53.470 53.999 -0.529 RESID 65 (D): CB 40.397 40.397 39.373 1.024 RESID 65 (D): H 7.576 7.576 8.427 -0.851 RESID 66 (E): N 128.234 128.234 122.154 6.080 RESID 66 (E): HA 4.180 4.180 3.973 0.207 RESID 66 (E): CA 58.471 58.471 58.629 -0.158 RESID 66 (E): CB 30.870 30.870 29.803 1.067 RESID 66 (E): H 8.586 8.586 8.058 0.528 RESID 67 (D): N 114.535 114.535 114.306 0.229 RESID 67 (D): HA 4.722 4.722 4.491 0.231 RESID 67 (D): CA 52.428 52.428 53.497 -1.069 RESID 67 (D): CB 40.337 40.337 40.272 0.065 RESID 67 (D): H 7.969 7.969 8.221 -0.252 RESID 68 (G): N 108.961 108.961 108.392 0.569 RESID 68 (G): CA 47.178 47.178 45.888 1.290 RESID 68 (G): H 7.766 7.766 7.627 0.139 RESID 69 (S): N 116.683 116.683 116.118 0.565 RESID 69 (S): HA 4.234 4.234 4.249 -0.015 RESID 69 (S): CA 60.271 60.271 59.884 0.387 RESID 69 (S): CB 64.864 64.864 63.636 1.228 RESID 69 (S): H 8.469 8.469 8.775 -0.306 RESID 70 (G): N 116.564 116.564 110.488 6.076 RESID 70 (G): CA 45.694 45.694 45.784 -0.090 RESID 70 (G): H 10.834 10.834 8.783 2.051 RESID 71 (T): N 107.543 107.543 111.625 -4.082 RESID 71 (T): HA 4.891 4.891 5.194 -0.303 RESID 71 (T): CA 58.480 58.480 59.919 -1.439 RESID 71 (T): CB 73.920 73.920 72.275 1.645 RESID 71 (T): H 7.651 7.651 7.974 -0.323 RESID 72 (V): N 126.890 126.890 123.192 3.698 RESID 72 (V): HA 5.068 5.068 4.745 0.323 RESID 72 (V): CA 61.691 61.691 60.768 0.923 RESID 72 (V): CB 33.970 33.970 34.188 -0.218 RESID 72 (V): H 9.698 9.698 9.161 0.537 RESID 73 (D): N 129.120 129.120 127.259 1.861 RESID 73 (D): HA 5.154 5.154 4.942 0.212 RESID 73 (D): CA 52.448 52.448 52.575 -0.127 RESID 73 (D): CB 41.552 41.552 43.288 -1.736 RESID 73 (D): H 8.807 8.807 7.993 0.814 RESID 74 (F): N 118.110 118.110 119.936 -1.826 RESID 74 (F): HA 3.333 3.333 3.894 -0.561 RESID 74 (F): CA 61.653 61.653 63.037 -1.384 RESID 74 (F): CB 38.540 38.540 38.897 -0.356 RESID 74 (F): H 8.511 8.511 8.488 0.023 RESID 75 (D): N 117.145 117.145 118.897 -1.752 RESID 75 (D): HA 3.981 3.981 4.458 -0.477 RESID 75 (D): CA 58.004 58.004 58.081 -0.077 RESID 75 (D): CB 40.342 40.342 40.327 0.015 RESID 75 (D): H 7.601 7.601 8.582 -0.981 RESID 76 (E): N 120.605 120.605 119.602 1.003 RESID 76 (E): HA 4.050 4.050 3.987 0.063 RESID 76 (E): CA 58.330 58.330 59.188 -0.858 RESID 76 (E): CB 30.095 30.095 29.410 0.685 RESID 76 (E): H 8.235 8.235 8.456 -0.221 RESID 77 (F): N 123.122 123.122 121.888 1.234 RESID 77 (F): HA 3.975 3.975 4.105 -0.130 RESID 77 (F): CA 60.508 60.508 60.865 -0.357 RESID 77 (F): CB 39.563 39.563 38.833 0.730 RESID 77 (F): H 8.983 8.983 8.800 0.183 RESID 78 (L): N 118.537 118.537 118.520 0.017 RESID 78 (L): HA 3.289 3.289 3.466 -0.177 RESID 78 (L): CA 58.109 58.109 57.758 0.351 RESID 78 (L): CB 41.480 41.480 41.499 -0.020 RESID 78 (L): H 7.842 7.842 7.999 -0.157 RESID 79 (V): N 117.650 117.650 119.096 -1.446 RESID 79 (V): HA 3.271 3.271 3.638 -0.367 RESID 79 (V): CA 66.435 66.435 66.450 -0.015 RESID 79 (V): CB 31.014 31.014 31.027 -0.013 RESID 79 (V): H 6.834 6.834 7.668 -0.834 RESID 80 (M): N 120.117 120.117 120.203 -0.086 RESID 80 (M): HA 3.550 3.550 4.017 -0.467 RESID 80 (M): CA 59.506 59.506 58.343 1.163 RESID 80 (M): CB 34.002 34.002 31.889 2.113 RESID 80 (M): H 7.990 7.990 8.373 -0.383 RESID 81 (M): N 116.622 116.622 119.686 -3.064 RESID 81 (M): HA 4.074 4.074 4.182 -0.108 RESID 81 (M): CA 56.657 56.657 58.435 -1.778 RESID 81 (M): CB 32.334 32.334 32.092 0.242 RESID 81 (M): H 8.148 8.148 7.787 0.361 RESID 82 (V): N 117.651 117.651 119.351 -1.700 RESID 82 (V): HA 3.934 3.934 3.637 0.297 RESID 82 (V): CA 66.177 66.177 67.066 -0.889 RESID 82 (V): CB 31.243 31.243 31.216 0.027 RESID 82 (V): H 8.082 8.082 8.015 0.067 RESID 83 (R): N 120.226 120.226 120.739 -0.513 RESID 83 (R): HA 3.821 3.821 4.213 -0.392 RESID 83 (R): CA 59.590 59.590 59.615 -0.025 RESID 83 (R): CB 29.982 29.982 30.146 -0.164 RESID 83 (R): H 8.086 8.086 8.492 -0.406 RESID 84 (C): N 115.892 115.892 116.513 -0.621 RESID 84 (C): HA 4.434 4.434 4.265 0.169 RESID 84 (C): CA 61.537 61.537 62.968 -1.431 RESID 84 (C): CB 27.440 27.440 26.668 0.772 RESID 84 (C): H 7.754 7.754 8.293 -0.539 RESID 85 (M): HA 4.416 4.416 4.273 0.143 RESID 85 (M): CA 57.720 57.720 57.822 -0.102 RESID 85 (M): CB 34.275 34.275 32.745 1.530 RESID 86 (K): N 119.961 119.961 115.800 4.161 RESID 86 (K): HA 4.348 4.348 4.298 0.050 RESID 86 (K): CA 56.728 56.728 56.578 0.150 RESID 86 (K): CB 33.369 33.369 32.929 0.440 RESID 86 (K): H 7.886 7.886 7.901 -0.015 RESID 87 (D): N 121.700 121.700 118.864 2.836 RESID 87 (D): HA 4.721 4.721 4.241 0.480 RESID 87 (D): CA 54.582 54.582 56.757 -2.175 RESID 87 (D): CB 41.302 41.302 39.272 2.030 RESID 87 (D): H 8.219 8.219 8.049 0.170 RESID 88 (D): N 121.739 121.739 125.440 -3.701 RESID 88 (D): HA 4.732 4.732 4.558 0.174 RESID 88 (D): CA 54.254 54.254 54.291 -0.037 RESID 88 (D): CB 41.348 41.348 39.799 1.549 RESID 88 (D): H 8.256 8.256 8.301 -0.045 N HA C CA CB H RESID 3 (D): 1.604 0.036 ----- -1.041 0.911 -0.231 RESID 4 (I): 0.683 0.157 ----- -0.116 0.784 0.167 RESID 5 (Y): 2.061 0.326 ----- -2.110 0.011 -0.347 RESID 6 (K): 0.741 0.164 ----- -0.952 0.096 -0.710 RESID 7 (A): -0.624 0.079 ----- -0.354 -0.262 0.109 RESID 8 (A): -1.586 0.170 ----- -0.232 0.179 -0.295 RESID 9 (V): 0.504 0.101 ----- -0.618 0.210 -0.444 RESID 10 (E): -0.334 0.191 ----- -0.965 0.057 -0.759 RESID 11 (Q): -3.471 0.246 ----- -1.649 0.657 -0.301 RESID 12 (L): 2.827 0.466 ----- -1.004 0.998 0.039 RESID 13 (T): 1.285 -0.143 ----- 0.542 0.450 0.252 RESID 14 (E): 0.044 0.039 ----- -0.583 0.038 0.136 RESID 15 (E): -0.526 -0.008 ----- 1.298 0.258 0.064 RESID 16 (Q): -0.341 -0.209 ----- 0.467 0.899 0.177 RESID 17 (K): -0.986 0.188 ----- 2.322 0.051 0.381 RESID 18 (N): -1.006 0.103 ----- -0.176 -0.573 0.318 RESID 19 (E): 3.099 -0.033 ----- 0.667 -0.414 0.009 RESID 20 (F): -1.974 0.439 ----- -0.639 -0.784 0.187 RESID 21 (K): 2.249 -0.213 ----- -1.194 -0.920 0.352 RESID 22 (A): 0.343 0.008 ----- 0.047 -0.276 0.050 RESID 23 (A): ----- -0.003 ----- 0.279 0.734 ----- RESID 24 (F): 2.104 -0.159 ----- 0.988 0.842 1.153 RESID 25 (D): -3.067 -0.071 ----- -0.022 -1.002 0.568 RESID 26 (I): 0.253 0.127 ----- -0.774 -0.087 -0.347 RESID 27 (F): 3.141 0.746 ----- -1.369 1.350 0.125 RESID 28 (V): -7.740 -0.092 ----- -0.479 1.250 0.193 RESID 29 (L): 5.094 -0.048 ----- 0.197 0.714 -0.874 RESID 30 (G): 8.524 ----- ----- 1.132 ----- 0.665 RESID 31 (A): 0.957 -0.102 ----- 1.258 0.357 0.011 RESID 32 (E): 1.096 -0.001 ----- 0.576 0.247 0.355 RESID 33 (D): -1.735 0.124 ----- -1.344 0.491 0.085 RESID 34 (G): -1.091 ----- ----- 1.034 ----- -0.258 RESID 35 (C): -3.836 0.291 ----- -0.017 1.172 0.031 RESID 36 (I): -4.670 -0.341 ----- 1.270 1.302 0.539 RESID 37 (S): 5.154 -0.073 ----- 1.388 1.628 0.875 RESID 38 (T): -4.315 -0.301 ----- 0.599 -0.714 -0.003 RESID 39 (K): 0.988 0.020 ----- -0.288 0.711 -0.324 RESID 40 (E): 0.347 0.059 ----- 1.761 0.895 -0.026 RESID 41 (L): -1.186 -0.059 ----- -0.071 0.786 0.109 RESID 42 (G): -1.256 ----- ----- 0.753 ----- -0.209 RESID 43 (K): -1.345 -0.044 ----- 1.055 0.167 -0.293 RESID 44 (V): -1.333 0.059 ----- -0.616 0.110 -0.131 RESID 45 (M): -0.602 0.074 ----- 0.568 -0.277 0.106 RESID 46 (R): -1.779 0.391 ----- 0.107 -0.106 0.195 RESID 47 (M): 1.981 0.067 ----- 0.537 -0.181 0.104 RESID 48 (L): 0.580 0.233 ----- -0.855 -0.435 -0.219 RESID 49 (G): 2.297 ----- ----- 1.287 ----- 0.193 RESID 50 (Q): -1.791 -0.021 ----- -0.158 0.527 0.184 RESID 51 (N): -3.403 0.140 ----- 0.865 0.031 0.097 RESID 52 (P): ----- 0.042 ----- -0.481 -0.147 ----- RESID 53 (T): 3.661 -0.071 ----- 0.962 -0.029 0.976 RESID 54 (P): ----- -0.086 ----- 0.862 -0.232 ----- RESID 55 (E): -1.421 -0.008 ----- 0.885 -0.486 -0.140 RESID 56 (E): 2.356 -0.323 ----- 0.575 0.759 0.155 RESID 57 (L): -1.537 0.029 ----- -0.674 0.981 0.659 RESID 58 (Q): -1.071 -0.195 ----- -1.075 -0.136 0.046 RESID 59 (E): -0.803 0.068 ----- 0.139 -0.121 -0.104 RESID 60 (M): -1.969 -0.230 ----- 1.345 1.181 -0.484 RESID 61 (I): -0.862 -0.231 ----- -0.797 -0.109 -0.310 RESID 62 (D): -1.530 -0.006 ----- 0.424 -0.138 0.364 RESID 63 (E): -1.924 -0.054 ----- 0.271 0.718 -0.235 RESID 64 (V): -8.986 0.487 ----- -2.163 -0.202 -0.392 RESID 65 (D): -0.077 0.001 ----- -0.529 1.024 -0.851 RESID 66 (E): 6.080 0.207 ----- -0.158 1.067 0.528 RESID 67 (D): 0.229 0.231 ----- -1.069 0.065 -0.252 RESID 68 (G): 0.569 ----- ----- 1.290 ----- 0.139 RESID 69 (S): 0.565 -0.015 ----- 0.387 1.228 -0.306 RESID 70 (G): 6.076 ----- ----- -0.090 ----- 2.051 RESID 71 (T): -4.082 -0.303 ----- -1.439 1.645 -0.323 RESID 72 (V): 3.698 0.323 ----- 0.923 -0.218 0.537 RESID 73 (D): 1.861 0.212 ----- -0.127 -1.736 0.814 RESID 74 (F): -1.826 -0.561 ----- -1.384 -0.356 0.023 RESID 75 (D): -1.752 -0.477 ----- -0.077 0.015 -0.981 RESID 76 (E): 1.003 0.063 ----- -0.858 0.685 -0.221 RESID 77 (F): 1.234 -0.130 ----- -0.357 0.730 0.183 RESID 78 (L): 0.017 -0.177 ----- 0.351 -0.020 -0.157 RESID 79 (V): -1.446 -0.367 ----- -0.015 -0.013 -0.834 RESID 80 (M): -0.086 -0.467 ----- 1.163 2.113 -0.383 RESID 81 (M): -3.064 -0.108 ----- -1.778 0.242 0.361 RESID 82 (V): -1.700 0.297 ----- -0.889 0.027 0.067 RESID 83 (R): -0.513 -0.392 ----- -0.025 -0.164 -0.406 RESID 84 (C): -0.621 0.169 ----- -1.431 0.772 -0.539 RESID 85 (M): ----- 0.143 ----- -0.102 1.530 ----- RESID 86 (K): 4.161 0.050 ----- 0.150 0.440 -0.015 RESID 87 (D): 2.836 0.480 ----- -2.175 2.030 0.170 RESID 88 (D): -3.701 0.174 ----- -0.037 1.549 -0.045 DATA CS_STAT_INFO N RMS: 2.810 ppm Count: 82 Average Difference: 0.081 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 93 Average Difference: -0.036 +/- 0.240 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: 0.956 ppm Count: 87 Average Difference: 0.039 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 81 Average Difference: -0.345 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 82 Average Difference: -0.026 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.663 -0.007 RESID 2 (D): CA 54.796 54.796 53.332 1.464 RESID 2 (D): CB 41.624 41.624 41.533 0.091 RESID 3 (D): N 122.846 122.846 118.398 4.448 RESID 3 (D): HA 4.489 4.489 4.397 0.092 RESID 3 (D): CA 55.825 55.825 55.910 -0.085 RESID 3 (D): CB 41.421 41.421 40.197 1.224 RESID 3 (D): H 8.509 8.509 8.675 -0.166 RESID 4 (I): N 119.356 119.356 120.221 -0.865 RESID 4 (I): HA 3.916 3.916 3.634 0.282 RESID 4 (I): CA 63.695 63.695 64.261 -0.566 RESID 4 (I): CB 37.856 37.856 37.541 0.315 RESID 4 (I): H 8.227 8.227 7.799 0.428 RESID 5 (Y): N 121.143 121.143 118.826 2.317 RESID 5 (Y): HA 4.411 4.411 3.984 0.427 RESID 5 (Y): CA 60.139 60.139 62.339 -2.200 RESID 5 (Y): CB 37.788 37.788 37.562 0.226 RESID 5 (Y): H 7.639 7.639 7.807 -0.168 RESID 6 (K): N 120.843 120.843 119.370 1.473 RESID 6 (K): HA 3.989 3.989 3.898 0.091 RESID 6 (K): CA 59.578 59.578 59.795 -0.217 RESID 6 (K): CB 32.319 32.319 32.193 0.126 RESID 6 (K): H 7.929 7.929 7.933 -0.004 RESID 7 (A): N 120.497 120.497 121.698 -1.201 RESID 7 (A): HA 4.144 4.144 4.193 -0.049 RESID 7 (A): CA 54.651 54.651 54.771 -0.120 RESID 7 (A): CB 17.978 17.978 18.394 -0.416 RESID 7 (A): H 7.934 7.934 7.736 0.198 RESID 8 (A): N 119.953 119.953 122.015 -2.062 RESID 8 (A): HA 4.182 4.182 3.971 0.211 RESID 8 (A): CA 54.675 54.675 54.879 -0.204 RESID 8 (A): CB 18.473 18.473 18.399 0.074 RESID 8 (A): H 7.479 7.479 8.325 -0.846 RESID 9 (V): N 119.227 119.227 118.605 0.622 RESID 9 (V): HA 3.561 3.561 3.571 -0.010 RESID 9 (V): CA 66.248 66.248 66.693 -0.445 RESID 9 (V): CB 32.064 32.064 31.279 0.785 RESID 9 (V): H 8.030 8.030 8.262 -0.232 RESID 10 (E): N 118.451 118.451 118.177 0.274 RESID 10 (E): HA 4.117 4.117 3.967 0.150 RESID 10 (E): CA 58.360 58.360 58.831 -0.471 RESID 10 (E): CB 29.549 29.549 29.416 0.133 RESID 10 (E): H 7.763 7.763 7.949 -0.186 RESID 11 (Q): N 114.938 114.938 118.769 -3.831 RESID 11 (Q): HA 4.306 4.306 4.068 0.238 RESID 11 (Q): CA 55.612 55.612 57.389 -1.777 RESID 11 (Q): CB 29.388 29.388 29.049 0.339 RESID 11 (Q): H 7.405 7.405 7.699 -0.294 RESID 12 (L): N 120.828 120.828 119.548 1.280 RESID 12 (L): HA 4.531 4.531 4.046 0.485 RESID 12 (L): CA 55.320 55.320 55.723 -0.403 RESID 12 (L): CB 43.126 43.126 42.034 1.092 RESID 12 (L): H 7.385 7.385 7.423 -0.038 RESID 13 (T): N 113.928 113.928 112.269 1.659 RESID 13 (T): HA 4.445 4.445 4.371 0.074 RESID 13 (T): CA 60.804 60.804 60.711 0.094 RESID 13 (T): CB 71.151 71.151 70.521 0.630 RESID 13 (T): H 8.930 8.930 8.142 0.788 RESID 14 (E): N 121.720 121.720 120.735 0.985 RESID 14 (E): HA 3.988 3.988 3.988 0.000 RESID 14 (E): CA 59.958 59.958 59.659 0.299 RESID 14 (E): CB 29.275 29.275 29.008 0.267 RESID 14 (E): H 9.028 9.028 8.960 0.068 RESID 15 (E): N 117.744 117.744 119.696 -1.952 RESID 15 (E): HA 4.063 4.063 4.184 -0.121 RESID 15 (E): CA 60.335 60.335 59.303 1.032 RESID 15 (E): CB 29.160 29.160 29.183 -0.023 RESID 15 (E): H 8.651 8.651 8.549 0.102 RESID 16 (Q): N 119.476 119.476 118.663 0.813 RESID 16 (Q): HA 3.812 3.812 4.126 -0.314 RESID 16 (Q): CA 59.109 59.109 58.770 0.340 RESID 16 (Q): CB 29.391 29.391 28.289 1.102 RESID 16 (Q): H 7.872 7.872 7.861 0.011 RESID 17 (K): N 118.609 118.609 119.456 -0.847 RESID 17 (K): HA 4.011 4.011 4.368 -0.357 RESID 17 (K): CA 61.873 61.873 59.035 2.838 RESID 17 (K): CB 32.149 32.149 32.237 -0.088 RESID 17 (K): H 8.572 8.572 8.213 0.359 RESID 18 (N): N 117.908 117.908 118.903 -0.995 RESID 18 (N): HA 4.564 4.564 4.503 0.062 RESID 18 (N): CA 56.022 56.022 56.127 -0.105 RESID 18 (N): CB 37.884 37.884 38.271 -0.387 RESID 18 (N): H 8.581 8.581 8.484 0.097 RESID 19 (E): N 123.446 123.446 120.811 2.635 RESID 19 (E): HA 4.178 4.178 4.138 0.040 RESID 19 (E): CA 59.926 59.926 59.047 0.879 RESID 19 (E): CB 29.004 29.004 28.894 0.110 RESID 19 (E): H 7.993 7.993 8.678 -0.685 RESID 20 (F): N 117.821 117.821 122.380 -4.559 RESID 20 (F): HA 4.922 4.922 4.289 0.633 RESID 20 (F): CA 59.844 59.844 61.014 -1.170 RESID 20 (F): CB 37.902 37.902 38.928 -1.026 RESID 20 (F): H 8.528 8.528 7.930 0.598 RESID 21 (K): N 122.656 122.656 119.399 3.257 RESID 21 (K): HA 4.029 4.029 2.894 1.135 RESID 21 (K): CA 58.695 58.695 59.150 -0.455 RESID 21 (K): CB 31.651 31.651 31.990 -0.339 RESID 21 (K): H 8.929 8.929 7.573 1.356 RESID 22 (A): N 121.479 121.479 120.977 0.502 RESID 22 (A): HA 4.206 4.206 4.084 0.122 RESID 22 (A): CA 55.100 55.100 54.797 0.303 RESID 22 (A): CB 17.866 17.866 18.160 -0.294 RESID 22 (A): H 7.799 7.799 7.538 0.261 RESID 23 (A): HA 4.083 4.083 4.125 -0.042 RESID 23 (A): CA 55.161 55.161 54.906 0.255 RESID 23 (A): CB 18.997 18.997 18.417 0.580 RESID 24 (F): N 121.493 121.493 119.285 2.208 RESID 24 (F): HA 3.473 3.473 3.710 -0.237 RESID 24 (F): CA 62.426 62.426 61.690 0.736 RESID 24 (F): CB 39.779 39.779 39.013 0.766 RESID 24 (F): H 9.053 9.053 8.462 0.591 RESID 25 (D): N 116.518 116.518 119.664 -3.146 RESID 25 (D): HA 4.229 4.229 4.291 -0.062 RESID 25 (D): CA 57.025 57.025 57.334 -0.309 RESID 25 (D): CB 39.863 39.863 40.755 -0.892 RESID 25 (D): H 8.512 8.512 7.823 0.689 RESID 26 (I): N 119.213 119.213 119.180 0.033 RESID 26 (I): HA 3.785 3.785 3.654 0.131 RESID 26 (I): CA 63.688 63.688 64.587 -0.899 RESID 26 (I): CB 37.954 37.954 38.030 -0.076 RESID 26 (I): H 7.221 7.221 7.498 -0.277 RESID 27 (F): N 123.265 123.265 120.181 3.084 RESID 27 (F): HA 4.738 4.738 4.105 0.633 RESID 27 (F): CA 60.009 60.009 61.646 -1.637 RESID 27 (F): CB 40.310 40.310 39.254 1.056 RESID 27 (F): H 8.287 8.287 8.179 0.108 RESID 28 (V): N 106.013 106.013 113.906 -7.893 RESID 28 (V): HA 3.973 3.973 4.077 -0.104 RESID 28 (V): CA 61.298 61.298 61.421 -0.123 RESID 28 (V): CB 31.579 31.579 30.500 1.079 RESID 28 (V): H 7.544 7.544 7.697 -0.153 RESID 29 (L): N 125.830 125.830 120.347 5.483 RESID 29 (L): HA 4.076 4.076 4.157 -0.081 RESID 29 (L): CA 57.516 57.516 57.206 0.310 RESID 29 (L): CB 41.577 41.577 40.949 0.628 RESID 29 (L): H 7.240 7.240 7.793 -0.553 RESID 30 (G): N 112.625 112.625 104.070 8.555 RESID 30 (G): CA 45.409 45.409 44.326 1.083 RESID 30 (G): H 8.879 8.879 8.356 0.523 RESID 31 (A): N 124.424 124.424 124.955 -0.531 RESID 31 (A): HA 4.451 4.451 4.729 -0.278 RESID 31 (A): CA 52.173 52.173 50.919 1.254 RESID 31 (A): CB 19.857 19.857 18.990 0.867 RESID 31 (A): H 8.077 8.077 8.016 0.061 RESID 32 (E): N 125.293 125.293 123.117 2.176 RESID 32 (E): HA 4.086 4.086 4.052 0.034 RESID 32 (E): CA 59.108 59.108 58.849 0.260 RESID 32 (E): CB 29.826 29.826 29.238 0.588 RESID 32 (E): H 9.216 9.216 8.865 0.351 RESID 33 (D): N 115.502 115.502 118.963 -3.461 RESID 33 (D): HA 4.709 4.709 4.580 0.129 RESID 33 (D): CA 52.992 52.992 54.293 -1.301 RESID 33 (D): CB 41.078 41.078 40.277 0.801 RESID 33 (D): H 8.177 8.177 7.963 0.214 RESID 34 (G): N 105.896 105.896 107.265 -1.369 RESID 34 (G): CA 46.638 46.638 45.617 1.021 RESID 34 (G): H 7.588 7.588 8.192 -0.604 RESID 35 (C): N 114.179 114.179 117.402 -3.223 RESID 35 (C): HA 4.989 4.989 4.880 0.109 RESID 35 (C): CA 57.668 57.668 57.456 0.212 RESID 35 (C): CB 31.737 31.737 30.670 1.067 RESID 35 (C): H 7.438 7.438 7.568 -0.130 RESID 36 (I): N 119.578 119.578 125.936 -6.358 RESID 36 (I): HA 3.706 3.706 4.361 -0.655 RESID 36 (I): CA 62.762 62.762 60.892 1.870 RESID 36 (I): CB 39.786 39.786 39.329 0.457 RESID 36 (I): H 8.847 8.847 8.408 0.439 RESID 37 (S): N 126.282 126.282 121.740 4.542 RESID 37 (S): HA 5.059 5.059 5.103 -0.044 RESID 37 (S): CA 57.226 57.226 56.607 0.619 RESID 37 (S): CB 66.983 66.983 66.209 0.774 RESID 37 (S): H 9.462 9.462 8.801 0.661 RESID 38 (T): N 112.015 112.015 116.188 -4.173 RESID 38 (T): HA 3.730 3.730 4.033 -0.303 RESID 38 (T): CA 66.443 66.443 65.475 0.968 RESID 38 (T): CB 67.740 67.740 68.535 -0.795 RESID 38 (T): H 8.796 8.796 9.017 -0.221 RESID 39 (K): N 123.244 123.244 121.067 2.177 RESID 39 (K): HA 4.060 4.060 4.079 -0.019 RESID 39 (K): CA 59.557 59.557 59.073 0.484 RESID 39 (K): CB 32.240 32.240 31.534 0.706 RESID 39 (K): H 8.050 8.050 8.122 -0.072 RESID 40 (E): N 119.359 119.359 119.432 -0.073 RESID 40 (E): HA 4.198 4.198 4.265 -0.067 RESID 40 (E): CA 60.766 60.766 58.041 2.725 RESID 40 (E): CB 29.914 29.914 29.670 0.244 RESID 40 (E): H 7.750 7.750 7.547 0.203 RESID 41 (L): N 119.256 119.256 120.949 -1.693 RESID 41 (L): HA 4.198 4.198 4.131 0.067 RESID 41 (L): CA 57.884 57.884 57.875 0.009 RESID 41 (L): CB 42.578 42.578 41.897 0.681 RESID 41 (L): H 8.349 8.349 8.553 -0.204 RESID 42 (G): N 106.053 106.053 106.556 -0.503 RESID 42 (G): CA 48.140 48.140 47.224 0.916 RESID 42 (G): H 8.503 8.503 8.134 0.369 RESID 43 (K): N 120.946 120.946 121.681 -0.735 RESID 43 (K): HA 4.007 4.007 4.227 -0.220 RESID 43 (K): CA 59.961 59.961 58.518 1.443 RESID 43 (K): CB 32.374 32.374 32.622 -0.248 RESID 43 (K): H 7.319 7.319 7.656 -0.337 RESID 44 (V): N 119.639 119.639 120.301 -0.662 RESID 44 (V): HA 3.595 3.595 3.587 0.008 RESID 44 (V): CA 66.306 66.306 66.923 -0.617 RESID 44 (V): CB 31.792 31.792 31.569 0.223 RESID 44 (V): H 7.570 7.570 7.532 0.038 RESID 45 (M): N 116.846 116.846 117.125 -0.279 RESID 45 (M): HA 4.186 4.186 4.140 0.046 RESID 45 (M): CA 58.345 58.345 59.259 -0.914 RESID 45 (M): CB 31.125 31.125 31.930 -0.805 RESID 45 (M): H 8.438 8.438 8.549 -0.111 RESID 46 (R): N 118.762 118.762 121.270 -2.508 RESID 46 (R): HA 4.652 4.652 4.061 0.591 RESID 46 (R): CA 59.351 59.351 59.060 0.291 RESID 46 (R): CB 30.055 30.055 29.728 0.327 RESID 46 (R): H 8.114 8.114 7.606 0.508 RESID 47 (M): N 122.339 122.339 120.159 2.180 RESID 47 (M): HA 4.225 4.225 4.199 0.026 RESID 47 (M): CA 59.117 59.117 58.526 0.591 RESID 47 (M): CB 32.404 32.404 32.566 -0.162 RESID 47 (M): H 7.889 7.889 7.657 0.232 RESID 48 (L): N 117.654 117.654 117.145 0.509 RESID 48 (L): HA 4.408 4.408 4.253 0.155 RESID 48 (L): CA 54.657 54.657 55.069 -0.412 RESID 48 (L): CB 41.779 41.779 42.038 -0.259 RESID 48 (L): H 7.516 7.516 7.642 -0.126 RESID 49 (G): N 107.494 107.494 106.340 1.154 RESID 49 (G): CA 45.899 45.899 44.965 0.934 RESID 49 (G): H 7.875 7.875 7.717 0.158 RESID 50 (Q): N 118.165 118.165 119.940 -1.775 RESID 50 (Q): HA 4.504 4.504 4.487 0.017 RESID 50 (Q): CA 54.062 54.062 54.236 -0.174 RESID 50 (Q): CB 31.096 31.096 31.070 0.027 RESID 50 (Q): H 8.025 8.025 8.251 -0.226 RESID 51 (N): N 116.752 116.752 122.486 -5.734 RESID 51 (N): HA 5.156 5.156 5.070 0.086 RESID 51 (N): CA 51.184 51.184 51.490 -0.306 RESID 51 (N): CB 39.252 39.252 39.172 0.080 RESID 51 (N): H 8.706 8.706 8.581 0.125 RESID 52 (P): HA 4.771 4.771 4.674 0.097 RESID 52 (P): CA 62.223 62.223 62.625 -0.402 RESID 52 (P): CB 32.016 32.016 32.278 -0.262 RESID 53 (T): N 114.441 114.441 110.055 4.386 RESID 53 (T): HA 4.623 4.623 4.712 -0.089 RESID 53 (T): CA 60.314 60.314 59.324 0.990 RESID 53 (T): CB 68.422 68.422 68.272 0.149 RESID 53 (T): H 8.899 8.899 7.913 0.986 RESID 54 (P): HA 4.181 4.181 4.099 0.082 RESID 54 (P): CA 66.187 66.187 65.835 0.352 RESID 54 (P): CB 31.768 31.768 31.749 0.019 RESID 55 (E): N 117.303 117.303 116.663 0.640 RESID 55 (E): HA 4.025 4.025 4.015 0.010 RESID 55 (E): CA 60.510 60.510 59.550 0.960 RESID 55 (E): CB 28.766 28.766 28.593 0.173 RESID 55 (E): H 8.751 8.751 9.039 -0.288 RESID 56 (E): N 121.627 121.627 120.423 1.204 RESID 56 (E): HA 3.997 3.997 4.320 -0.323 RESID 56 (E): CA 59.200 59.200 58.470 0.730 RESID 56 (E): CB 30.049 30.049 29.309 0.740 RESID 56 (E): H 7.813 7.813 7.607 0.206 RESID 57 (L): N 118.921 118.921 119.974 -1.053 RESID 57 (L): HA 4.032 4.032 4.098 -0.066 RESID 57 (L): CA 57.774 57.774 57.706 0.068 RESID 57 (L): CB 42.648 42.648 41.645 1.003 RESID 57 (L): H 8.143 8.143 7.715 0.428 RESID 58 (Q): N 117.966 117.966 119.108 -1.142 RESID 58 (Q): HA 3.706 3.706 3.976 -0.270 RESID 58 (Q): CA 58.237 58.237 58.765 -0.528 RESID 58 (Q): CB 28.483 28.483 28.233 0.250 RESID 58 (Q): H 8.001 8.001 8.144 -0.143 RESID 59 (E): N 119.177 119.177 120.425 -1.248 RESID 59 (E): HA 4.041 4.041 3.998 0.043 RESID 59 (E): CA 59.638 59.638 59.276 0.362 RESID 59 (E): CB 29.430 29.430 29.463 -0.033 RESID 59 (E): H 7.935 7.935 8.045 -0.110 RESID 60 (M): N 117.654 117.654 118.972 -1.318 RESID 60 (M): HA 3.936 3.936 4.052 -0.116 RESID 60 (M): CA 59.488 59.488 59.934 -0.446 RESID 60 (M): CB 33.570 33.570 32.690 0.881 RESID 60 (M): H 7.640 7.640 8.183 -0.543 RESID 61 (I): N 118.132 118.132 119.643 -1.511 RESID 61 (I): HA 3.355 3.355 3.593 -0.238 RESID 61 (I): CA 64.391 64.391 65.158 -0.767 RESID 61 (I): CB 37.439 37.439 37.651 -0.212 RESID 61 (I): H 7.334 7.334 7.651 -0.317 RESID 62 (D): N 119.480 119.480 120.038 -0.558 RESID 62 (D): HA 4.274 4.274 4.273 0.001 RESID 62 (D): CA 57.424 57.424 57.175 0.249 RESID 62 (D): CB 40.307 40.307 40.620 -0.313 RESID 62 (D): H 8.754 8.754 8.148 0.606 RESID 63 (E): N 116.032 116.032 118.121 -2.089 RESID 63 (E): HA 4.031 4.031 4.095 -0.064 RESID 63 (E): CA 58.818 58.818 58.779 0.039 RESID 63 (E): CB 30.459 30.459 30.057 0.402 RESID 63 (E): H 7.588 7.588 8.228 -0.640 RESID 64 (V): N 107.386 107.386 109.757 -2.371 RESID 64 (V): HA 4.526 4.526 4.110 0.416 RESID 64 (V): CA 60.594 60.594 62.024 -1.430 RESID 64 (V): CB 32.361 32.361 32.304 0.057 RESID 64 (V): H 7.222 7.222 7.103 0.119 RESID 65 (D): N 121.993 121.993 121.225 0.768 RESID 65 (D): HA 4.660 4.660 4.530 0.130 RESID 65 (D): CA 53.470 53.470 54.477 -1.007 RESID 65 (D): CB 40.397 40.397 41.664 -1.267 RESID 65 (D): H 7.576 7.576 7.859 -0.283 RESID 66 (E): N 128.234 128.234 125.272 2.962 RESID 66 (E): HA 4.180 4.180 4.190 -0.010 RESID 66 (E): CA 58.471 58.471 58.349 0.122 RESID 66 (E): CB 30.870 30.870 29.826 1.044 RESID 66 (E): H 8.586 8.586 8.606 -0.020 RESID 67 (D): N 114.535 114.535 115.294 -0.759 RESID 67 (D): HA 4.722 4.722 4.658 0.064 RESID 67 (D): CA 52.428 52.428 53.385 -0.957 RESID 67 (D): CB 40.337 40.337 41.090 -0.753 RESID 67 (D): H 7.969 7.969 8.879 -0.910 RESID 68 (G): N 108.961 108.961 108.065 0.896 RESID 68 (G): CA 47.178 47.178 46.026 1.152 RESID 68 (G): H 7.766 7.766 8.061 -0.295 RESID 69 (S): N 116.683 116.683 116.386 0.297 RESID 69 (S): HA 4.234 4.234 4.166 0.068 RESID 69 (S): CA 60.271 60.271 59.647 0.624 RESID 69 (S): CB 64.864 64.864 64.236 0.628 RESID 69 (S): H 8.469 8.469 8.448 0.021 RESID 70 (G): N 116.564 116.564 111.243 5.321 RESID 70 (G): CA 45.694 45.694 45.219 0.475 RESID 70 (G): H 10.834 10.834 9.102 1.732 RESID 71 (T): N 107.543 107.543 111.683 -4.140 RESID 71 (T): HA 4.891 4.891 5.209 -0.318 RESID 71 (T): CA 58.480 58.480 59.908 -1.428 RESID 71 (T): CB 73.920 73.920 72.522 1.398 RESID 71 (T): H 7.651 7.651 7.483 0.168 RESID 72 (V): N 126.890 126.890 122.410 4.480 RESID 72 (V): HA 5.068 5.068 4.576 0.492 RESID 72 (V): CA 61.691 61.691 61.408 0.283 RESID 72 (V): CB 33.970 33.970 34.736 -0.766 RESID 72 (V): H 9.698 9.698 8.868 0.830 RESID 73 (D): N 129.120 129.120 126.611 2.509 RESID 73 (D): HA 5.154 5.154 5.025 0.129 RESID 73 (D): CA 52.448 52.448 51.916 0.533 RESID 73 (D): CB 41.552 41.552 43.474 -1.922 RESID 73 (D): H 8.807 8.807 8.483 0.324 RESID 74 (F): N 118.110 118.110 120.163 -2.053 RESID 74 (F): HA 3.333 3.333 3.929 -0.596 RESID 74 (F): CA 61.653 61.653 63.034 -1.381 RESID 74 (F): CB 38.540 38.540 38.524 0.016 RESID 74 (F): H 8.511 8.511 8.861 -0.350 RESID 75 (D): N 117.145 117.145 119.112 -1.967 RESID 75 (D): HA 3.981 3.981 4.457 -0.476 RESID 75 (D): CA 58.004 58.004 57.879 0.125 RESID 75 (D): CB 40.342 40.342 39.749 0.593 RESID 75 (D): H 7.601 7.601 8.783 -1.182 RESID 76 (E): N 120.605 120.605 120.333 0.272 RESID 76 (E): HA 4.050 4.050 4.012 0.038 RESID 76 (E): CA 58.330 58.330 59.270 -0.940 RESID 76 (E): CB 30.095 30.095 29.479 0.616 RESID 76 (E): H 8.235 8.235 8.539 -0.304 RESID 77 (F): N 123.122 123.122 121.496 1.626 RESID 77 (F): HA 3.975 3.975 4.102 -0.127 RESID 77 (F): CA 60.508 60.508 61.883 -1.375 RESID 77 (F): CB 39.563 39.563 39.358 0.205 RESID 77 (F): H 8.983 8.983 8.725 0.258 RESID 78 (L): N 118.537 118.537 118.637 -0.100 RESID 78 (L): HA 3.289 3.289 3.761 -0.472 RESID 78 (L): CA 58.109 58.109 58.054 0.055 RESID 78 (L): CB 41.480 41.480 41.525 -0.045 RESID 78 (L): H 7.842 7.842 8.246 -0.404 RESID 79 (V): N 117.650 117.650 119.120 -1.470 RESID 79 (V): HA 3.271 3.271 3.544 -0.273 RESID 79 (V): CA 66.435 66.435 66.643 -0.208 RESID 79 (V): CB 31.014 31.014 31.114 -0.100 RESID 79 (V): H 6.834 6.834 7.887 -1.053 RESID 80 (M): N 120.117 120.117 120.286 -0.169 RESID 80 (M): HA 3.550 3.550 3.910 -0.360 RESID 80 (M): CA 59.506 59.506 58.236 1.270 RESID 80 (M): CB 34.002 34.002 31.920 2.082 RESID 80 (M): H 7.990 7.990 8.367 -0.377 RESID 81 (M): N 116.622 116.622 119.580 -2.958 RESID 81 (M): HA 4.074 4.074 4.004 0.070 RESID 81 (M): CA 56.657 56.657 59.266 -2.609 RESID 81 (M): CB 32.334 32.334 32.571 -0.237 RESID 81 (M): H 8.148 8.148 7.818 0.330 RESID 82 (V): N 117.651 117.651 118.655 -1.004 RESID 82 (V): HA 3.934 3.934 3.685 0.249 RESID 82 (V): CA 66.177 66.177 67.000 -0.823 RESID 82 (V): CB 31.243 31.243 31.145 0.098 RESID 82 (V): H 8.082 8.082 8.088 -0.006 RESID 83 (R): N 120.226 120.226 121.025 -0.799 RESID 83 (R): HA 3.821 3.821 4.184 -0.363 RESID 83 (R): CA 59.590 59.590 60.122 -0.532 RESID 83 (R): CB 29.982 29.982 29.974 0.008 RESID 83 (R): H 8.086 8.086 8.710 -0.624 RESID 84 (C): N 115.892 115.892 117.440 -1.548 RESID 84 (C): HA 4.434 4.434 4.093 0.341 RESID 84 (C): CA 61.537 61.537 63.008 -1.471 RESID 84 (C): CB 27.440 27.440 27.654 -0.214 RESID 84 (C): H 7.754 7.754 7.876 -0.122 RESID 85 (M): HA 4.416 4.416 4.210 0.206 RESID 85 (M): CA 57.720 57.720 58.251 -0.531 RESID 85 (M): CB 34.275 34.275 32.936 1.339 RESID 86 (K): N 119.961 119.961 118.501 1.460 RESID 86 (K): HA 4.348 4.348 4.109 0.239 RESID 86 (K): CA 56.728 56.728 57.770 -1.042 RESID 86 (K): CB 33.369 33.369 32.845 0.524 RESID 86 (K): H 7.886 7.886 7.891 -0.005 RESID 87 (D): N 121.700 121.700 120.519 1.181 RESID 87 (D): HA 4.721 4.721 4.450 0.271 RESID 87 (D): CA 54.582 54.582 55.326 -0.744 RESID 87 (D): CB 41.302 41.302 41.416 -0.114 RESID 87 (D): H 8.219 8.219 8.057 0.162 RESID 88 (D): N 121.739 121.739 124.500 -2.761 RESID 88 (D): HA 4.732 4.732 4.731 0.001 RESID 88 (D): CA 54.254 54.254 52.547 1.707 RESID 88 (D): CB 41.348 41.348 40.160 1.188 RESID 88 (D): H 8.256 8.256 8.425 -0.169 N HA C CA CB H RESID 3 (D): 4.448 0.092 ----- -0.085 1.224 -0.166 RESID 4 (I): -0.865 0.282 ----- -0.566 0.315 0.428 RESID 5 (Y): 2.317 0.427 ----- -2.200 0.226 -0.168 RESID 6 (K): 1.473 0.091 ----- -0.217 0.126 -0.004 RESID 7 (A): -1.201 -0.049 ----- -0.120 -0.416 0.198 RESID 8 (A): -2.062 0.211 ----- -0.204 0.074 -0.846 RESID 9 (V): 0.622 -0.010 ----- -0.445 0.785 -0.232 RESID 10 (E): 0.274 0.150 ----- -0.471 0.133 -0.186 RESID 11 (Q): -3.831 0.238 ----- -1.777 0.339 -0.294 RESID 12 (L): 1.280 0.485 ----- -0.403 1.092 -0.038 RESID 13 (T): 1.659 0.074 ----- 0.094 0.630 0.788 RESID 14 (E): 0.985 0.000 ----- 0.299 0.267 0.068 RESID 15 (E): -1.952 -0.121 ----- 1.032 -0.023 0.102 RESID 16 (Q): 0.813 -0.314 ----- 0.340 1.102 0.011 RESID 17 (K): -0.847 -0.357 ----- 2.838 -0.088 0.359 RESID 18 (N): -0.995 0.062 ----- -0.105 -0.387 0.097 RESID 19 (E): 2.635 0.040 ----- 0.879 0.110 -0.685 RESID 20 (F): -4.559 0.633 ----- -1.170 -1.026 0.598 RESID 21 (K): 3.257 1.135 ----- -0.455 -0.339 1.356 RESID 22 (A): 0.502 0.122 ----- 0.303 -0.294 0.261 RESID 23 (A): ----- -0.042 ----- 0.255 0.580 ----- RESID 24 (F): 2.208 -0.237 ----- 0.736 0.766 0.591 RESID 25 (D): -3.146 -0.062 ----- -0.309 -0.892 0.689 RESID 26 (I): 0.033 0.131 ----- -0.899 -0.076 -0.277 RESID 27 (F): 3.084 0.633 ----- -1.637 1.056 0.108 RESID 28 (V): -7.893 -0.104 ----- -0.123 1.079 -0.153 RESID 29 (L): 5.483 -0.081 ----- 0.310 0.628 -0.553 RESID 30 (G): 8.555 ----- ----- 1.083 ----- 0.523 RESID 31 (A): -0.531 -0.278 ----- 1.254 0.867 0.061 RESID 32 (E): 2.176 0.034 ----- 0.260 0.588 0.351 RESID 33 (D): -3.461 0.129 ----- -1.301 0.801 0.214 RESID 34 (G): -1.369 ----- ----- 1.021 ----- -0.604 RESID 35 (C): -3.223 0.109 ----- 0.212 1.067 -0.130 RESID 36 (I): -6.358 -0.655 ----- 1.870 0.457 0.439 RESID 37 (S): 4.542 -0.044 ----- 0.619 0.774 0.661 RESID 38 (T): -4.173 -0.303 ----- 0.968 -0.795 -0.221 RESID 39 (K): 2.177 -0.019 ----- 0.484 0.706 -0.072 RESID 40 (E): -0.073 -0.067 ----- 2.725 0.244 0.203 RESID 41 (L): -1.693 0.067 ----- 0.009 0.681 -0.204 RESID 42 (G): -0.503 ----- ----- 0.916 ----- 0.369 RESID 43 (K): -0.735 -0.220 ----- 1.443 -0.248 -0.337 RESID 44 (V): -0.662 0.008 ----- -0.617 0.223 0.038 RESID 45 (M): -0.279 0.046 ----- -0.914 -0.805 -0.111 RESID 46 (R): -2.508 0.591 ----- 0.291 0.327 0.508 RESID 47 (M): 2.180 0.026 ----- 0.591 -0.162 0.232 RESID 48 (L): 0.509 0.155 ----- -0.412 -0.259 -0.126 RESID 49 (G): 1.154 ----- ----- 0.934 ----- 0.158 RESID 50 (Q): -1.775 0.017 ----- -0.174 0.027 -0.226 RESID 51 (N): -5.734 0.086 ----- -0.306 0.080 0.125 RESID 52 (P): ----- 0.097 ----- -0.402 -0.262 ----- RESID 53 (T): 4.386 -0.089 ----- 0.990 0.149 0.986 RESID 54 (P): ----- 0.082 ----- 0.352 0.019 ----- RESID 55 (E): 0.640 0.010 ----- 0.960 0.173 -0.288 RESID 56 (E): 1.204 -0.323 ----- 0.730 0.740 0.206 RESID 57 (L): -1.053 -0.066 ----- 0.068 1.003 0.428 RESID 58 (Q): -1.142 -0.270 ----- -0.528 0.250 -0.143 RESID 59 (E): -1.248 0.043 ----- 0.362 -0.033 -0.110 RESID 60 (M): -1.318 -0.116 ----- -0.446 0.881 -0.543 RESID 61 (I): -1.511 -0.238 ----- -0.767 -0.212 -0.317 RESID 62 (D): -0.558 0.001 ----- 0.249 -0.313 0.606 RESID 63 (E): -2.089 -0.064 ----- 0.039 0.402 -0.640 RESID 64 (V): -2.371 0.416 ----- -1.430 0.057 0.119 RESID 65 (D): 0.768 0.130 ----- -1.007 -1.267 -0.283 RESID 66 (E): 2.962 -0.010 ----- 0.122 1.044 -0.020 RESID 67 (D): -0.759 0.064 ----- -0.957 -0.753 -0.910 RESID 68 (G): 0.896 ----- ----- 1.152 ----- -0.295 RESID 69 (S): 0.297 0.068 ----- 0.624 0.628 0.021 RESID 70 (G): 5.321 ----- ----- 0.475 ----- 1.732 RESID 71 (T): -4.140 -0.318 ----- -1.428 1.398 0.168 RESID 72 (V): 4.480 0.492 ----- 0.283 -0.766 0.830 RESID 73 (D): 2.509 0.129 ----- 0.533 -1.922 0.324 RESID 74 (F): -2.053 -0.596 ----- -1.381 0.016 -0.350 RESID 75 (D): -1.967 -0.476 ----- 0.125 0.593 -1.182 RESID 76 (E): 0.272 0.038 ----- -0.940 0.616 -0.304 RESID 77 (F): 1.626 -0.127 ----- -1.375 0.205 0.258 RESID 78 (L): -0.100 -0.472 ----- 0.055 -0.045 -0.404 RESID 79 (V): -1.470 -0.273 ----- -0.208 -0.100 -1.053 RESID 80 (M): -0.169 -0.360 ----- 1.270 2.082 -0.377 RESID 81 (M): -2.958 0.070 ----- -2.609 -0.237 0.330 RESID 82 (V): -1.004 0.249 ----- -0.823 0.098 -0.006 RESID 83 (R): -0.799 -0.363 ----- -0.532 0.008 -0.624 RESID 84 (C): -1.548 0.341 ----- -1.471 -0.214 -0.122 RESID 85 (M): ----- 0.206 ----- -0.531 1.339 ----- RESID 86 (K): 1.460 0.239 ----- -1.042 0.524 -0.005 RESID 87 (D): 1.181 0.271 ----- -0.744 -0.114 0.162 RESID 88 (D): -2.761 0.001 ----- 1.707 1.188 -0.169 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 82 Average Difference: 0.135 +/- 2.748 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 93 Average Difference: -0.040 +/- 0.281 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: 0.985 ppm Count: 87 Average Difference: 0.002 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 0.694 ppm Count: 81 Average Difference: -0.233 +/- 0.658 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 82 Average Difference: -0.024 +/- 0.486 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.501 0.155 RESID 2 (D): CA 54.796 54.796 56.141 -1.345 RESID 2 (D): CB 41.624 41.624 39.711 1.913 RESID 3 (D): N 122.846 122.846 119.893 2.953 RESID 3 (D): HA 4.489 4.489 4.431 0.058 RESID 3 (D): CA 55.825 55.825 56.751 -0.926 RESID 3 (D): CB 41.421 41.421 40.876 0.545 RESID 3 (D): H 8.509 8.509 8.427 0.082 RESID 4 (I): N 119.356 119.356 119.928 -0.572 RESID 4 (I): HA 3.916 3.916 3.674 0.242 RESID 4 (I): CA 63.695 63.695 64.608 -0.913 RESID 4 (I): CB 37.856 37.856 37.978 -0.122 RESID 4 (I): H 8.227 8.227 7.530 0.697 RESID 5 (Y): N 121.143 121.143 120.051 1.092 RESID 5 (Y): HA 4.411 4.411 3.939 0.472 RESID 5 (Y): CA 60.139 60.139 62.022 -1.883 RESID 5 (Y): CB 37.788 37.788 38.249 -0.461 RESID 5 (Y): H 7.639 7.639 7.699 -0.060 RESID 6 (K): N 120.843 120.843 119.348 1.495 RESID 6 (K): HA 3.989 3.989 3.729 0.260 RESID 6 (K): CA 59.578 59.578 59.507 0.071 RESID 6 (K): CB 32.319 32.319 32.357 -0.038 RESID 6 (K): H 7.929 7.929 7.822 0.107 RESID 7 (A): N 120.497 120.497 120.646 -0.149 RESID 7 (A): HA 4.144 4.144 3.995 0.149 RESID 7 (A): CA 54.651 54.651 54.780 -0.129 RESID 7 (A): CB 17.978 17.978 18.246 -0.268 RESID 7 (A): H 7.934 7.934 7.795 0.139 RESID 8 (A): N 119.953 119.953 121.812 -1.859 RESID 8 (A): HA 4.182 4.182 3.911 0.271 RESID 8 (A): CA 54.675 54.675 54.735 -0.060 RESID 8 (A): CB 18.473 18.473 18.255 0.218 RESID 8 (A): H 7.479 7.479 7.887 -0.408 RESID 9 (V): N 119.227 119.227 118.243 0.984 RESID 9 (V): HA 3.561 3.561 3.340 0.221 RESID 9 (V): CA 66.248 66.248 66.840 -0.592 RESID 9 (V): CB 32.064 32.064 31.527 0.537 RESID 9 (V): H 8.030 8.030 7.367 0.663 RESID 10 (E): N 118.451 118.451 119.518 -1.067 RESID 10 (E): HA 4.117 4.117 3.936 0.181 RESID 10 (E): CA 58.360 58.360 58.841 -0.481 RESID 10 (E): CB 29.549 29.549 29.445 0.103 RESID 10 (E): H 7.763 7.763 7.614 0.149 RESID 11 (Q): N 114.938 114.938 116.995 -2.057 RESID 11 (Q): HA 4.306 4.306 4.061 0.245 RESID 11 (Q): CA 55.612 55.612 56.796 -1.184 RESID 11 (Q): CB 29.388 29.388 28.968 0.420 RESID 11 (Q): H 7.405 7.405 7.764 -0.359 RESID 12 (L): N 120.828 120.828 121.141 -0.313 RESID 12 (L): HA 4.531 4.531 4.112 0.419 RESID 12 (L): CA 55.320 55.320 54.865 0.455 RESID 12 (L): CB 43.126 43.126 41.848 1.278 RESID 12 (L): H 7.385 7.385 7.215 0.170 RESID 13 (T): N 113.928 113.928 114.402 -0.474 RESID 13 (T): HA 4.445 4.445 4.306 0.139 RESID 13 (T): CA 60.804 60.804 60.933 -0.129 RESID 13 (T): CB 71.151 71.151 69.921 1.230 RESID 13 (T): H 8.930 8.930 8.114 0.816 RESID 14 (E): N 121.720 121.720 121.474 0.246 RESID 14 (E): HA 3.988 3.988 3.892 0.096 RESID 14 (E): CA 59.958 59.958 60.255 -0.297 RESID 14 (E): CB 29.275 29.275 29.407 -0.133 RESID 14 (E): H 9.028 9.028 8.959 0.069 RESID 15 (E): N 117.744 117.744 118.521 -0.777 RESID 15 (E): HA 4.063 4.063 4.225 -0.162 RESID 15 (E): CA 60.335 60.335 59.708 0.627 RESID 15 (E): CB 29.160 29.160 29.100 0.060 RESID 15 (E): H 8.651 8.651 8.560 0.091 RESID 16 (Q): N 119.476 119.476 118.491 0.985 RESID 16 (Q): HA 3.812 3.812 4.046 -0.234 RESID 16 (Q): CA 59.109 59.109 58.499 0.610 RESID 16 (Q): CB 29.391 29.391 28.260 1.131 RESID 16 (Q): H 7.872 7.872 7.694 0.178 RESID 17 (K): N 118.609 118.609 119.692 -1.083 RESID 17 (K): HA 4.011 4.011 3.780 0.231 RESID 17 (K): CA 61.873 61.873 59.438 2.435 RESID 17 (K): CB 32.149 32.149 32.058 0.091 RESID 17 (K): H 8.572 8.572 7.990 0.582 RESID 18 (N): N 117.908 117.908 118.931 -1.023 RESID 18 (N): HA 4.564 4.564 4.508 0.056 RESID 18 (N): CA 56.022 56.022 56.703 -0.681 RESID 18 (N): CB 37.884 37.884 38.396 -0.512 RESID 18 (N): H 8.581 8.581 8.156 0.425 RESID 19 (E): N 123.446 123.446 120.480 2.966 RESID 19 (E): HA 4.178 4.178 4.194 -0.016 RESID 19 (E): CA 59.926 59.926 59.330 0.596 RESID 19 (E): CB 29.004 29.004 29.380 -0.376 RESID 19 (E): H 7.993 7.993 8.149 -0.156 RESID 20 (F): N 117.821 117.821 119.534 -1.713 RESID 20 (F): HA 4.922 4.922 4.453 0.469 RESID 20 (F): CA 59.844 59.844 60.363 -0.519 RESID 20 (F): CB 37.902 37.902 38.589 -0.687 RESID 20 (F): H 8.528 8.528 8.171 0.357 RESID 21 (K): N 122.656 122.656 120.754 1.902 RESID 21 (K): HA 4.029 4.029 4.144 -0.115 RESID 21 (K): CA 58.695 58.695 60.039 -1.344 RESID 21 (K): CB 31.651 31.651 32.574 -0.923 RESID 21 (K): H 8.929 8.929 8.329 0.600 RESID 22 (A): N 121.479 121.479 121.326 0.153 RESID 22 (A): HA 4.206 4.206 4.142 0.064 RESID 22 (A): CA 55.100 55.100 55.092 0.008 RESID 22 (A): CB 17.866 17.866 18.062 -0.196 RESID 22 (A): H 7.799 7.799 7.787 0.012 RESID 23 (A): HA 4.083 4.083 4.114 -0.031 RESID 23 (A): CA 55.161 55.161 54.896 0.265 RESID 23 (A): CB 18.997 18.997 18.358 0.639 RESID 24 (F): N 121.493 121.493 118.731 2.762 RESID 24 (F): HA 3.473 3.473 3.604 -0.131 RESID 24 (F): CA 62.426 62.426 61.220 1.206 RESID 24 (F): CB 39.779 39.779 38.411 1.368 RESID 24 (F): H 9.053 9.053 8.104 0.949 RESID 25 (D): N 116.518 116.518 119.244 -2.726 RESID 25 (D): HA 4.229 4.229 4.198 0.031 RESID 25 (D): CA 57.025 57.025 57.106 -0.081 RESID 25 (D): CB 39.863 39.863 40.855 -0.992 RESID 25 (D): H 8.512 8.512 8.402 0.110 RESID 26 (I): N 119.213 119.213 118.516 0.697 RESID 26 (I): HA 3.785 3.785 3.708 0.077 RESID 26 (I): CA 63.688 63.688 64.207 -0.518 RESID 26 (I): CB 37.954 37.954 38.144 -0.190 RESID 26 (I): H 7.221 7.221 7.546 -0.325 RESID 27 (F): N 123.265 123.265 120.641 2.624 RESID 27 (F): HA 4.738 4.738 4.049 0.689 RESID 27 (F): CA 60.009 60.009 61.736 -1.728 RESID 27 (F): CB 40.310 40.310 39.083 1.227 RESID 27 (F): H 8.287 8.287 8.252 0.035 RESID 28 (V): N 106.013 106.013 114.594 -8.581 RESID 28 (V): HA 3.973 3.973 4.283 -0.310 RESID 28 (V): CA 61.298 61.298 62.101 -0.803 RESID 28 (V): CB 31.579 31.579 29.423 2.156 RESID 28 (V): H 7.544 7.544 7.517 0.027 RESID 29 (L): N 125.830 125.830 120.397 5.433 RESID 29 (L): HA 4.076 4.076 4.150 -0.074 RESID 29 (L): CA 57.516 57.516 57.327 0.189 RESID 29 (L): CB 41.577 41.577 40.748 0.828 RESID 29 (L): H 7.240 7.240 7.889 -0.649 RESID 30 (G): N 112.625 112.625 104.228 8.397 RESID 30 (G): CA 45.409 45.409 44.428 0.981 RESID 30 (G): H 8.879 8.879 8.002 0.876 RESID 31 (A): N 124.424 124.424 123.766 0.658 RESID 31 (A): HA 4.451 4.451 4.631 -0.180 RESID 31 (A): CA 52.173 52.173 51.444 0.729 RESID 31 (A): CB 19.857 19.857 19.693 0.164 RESID 31 (A): H 8.077 8.077 7.990 0.087 RESID 32 (E): N 125.293 125.293 123.813 1.480 RESID 32 (E): HA 4.086 4.086 4.068 0.018 RESID 32 (E): CA 59.108 59.108 58.725 0.383 RESID 32 (E): CB 29.826 29.826 29.602 0.224 RESID 32 (E): H 9.216 9.216 8.842 0.374 RESID 33 (D): N 115.502 115.502 117.769 -2.267 RESID 33 (D): HA 4.709 4.709 4.627 0.082 RESID 33 (D): CA 52.992 52.992 54.355 -1.363 RESID 33 (D): CB 41.078 41.078 40.426 0.652 RESID 33 (D): H 8.177 8.177 8.057 0.120 RESID 34 (G): N 105.896 105.896 108.471 -2.575 RESID 34 (G): CA 46.638 46.638 45.770 0.868 RESID 34 (G): H 7.588 7.588 8.082 -0.494 RESID 35 (C): N 114.179 114.179 116.163 -1.984 RESID 35 (C): HA 4.989 4.989 5.192 -0.203 RESID 35 (C): CA 57.668 57.668 55.462 2.206 RESID 35 (C): CB 31.737 31.737 31.543 0.194 RESID 35 (C): H 7.438 7.438 7.292 0.146 RESID 36 (I): N 119.578 119.578 121.843 -2.265 RESID 36 (I): HA 3.706 3.706 4.454 -0.748 RESID 36 (I): CA 62.762 62.762 59.879 2.883 RESID 36 (I): CB 39.786 39.786 37.677 2.109 RESID 36 (I): H 8.847 8.847 8.164 0.683 RESID 37 (S): N 126.282 126.282 120.245 6.037 RESID 37 (S): HA 5.059 5.059 5.068 -0.009 RESID 37 (S): CA 57.226 57.226 55.624 1.602 RESID 37 (S): CB 66.983 66.983 65.111 1.872 RESID 37 (S): H 9.462 9.462 8.607 0.855 RESID 38 (T): N 112.015 112.015 115.423 -3.408 RESID 38 (T): HA 3.730 3.730 3.992 -0.262 RESID 38 (T): CA 66.443 66.443 66.148 0.295 RESID 38 (T): CB 67.740 67.740 68.784 -1.044 RESID 38 (T): H 8.796 8.796 8.886 -0.090 RESID 39 (K): N 123.244 123.244 121.583 1.661 RESID 39 (K): HA 4.060 4.060 3.998 0.062 RESID 39 (K): CA 59.557 59.557 59.080 0.477 RESID 39 (K): CB 32.240 32.240 31.835 0.405 RESID 39 (K): H 8.050 8.050 7.895 0.155 RESID 40 (E): N 119.359 119.359 119.807 -0.448 RESID 40 (E): HA 4.198 4.198 4.090 0.108 RESID 40 (E): CA 60.766 60.766 59.180 1.586 RESID 40 (E): CB 29.914 29.914 29.306 0.608 RESID 40 (E): H 7.750 7.750 8.221 -0.471 RESID 41 (L): N 119.256 119.256 120.170 -0.914 RESID 41 (L): HA 4.198 4.198 4.074 0.124 RESID 41 (L): CA 57.884 57.884 58.000 -0.116 RESID 41 (L): CB 42.578 42.578 41.786 0.792 RESID 41 (L): H 8.349 8.349 8.586 -0.237 RESID 42 (G): N 106.053 106.053 105.902 0.151 RESID 42 (G): CA 48.140 48.140 47.322 0.818 RESID 42 (G): H 8.503 8.503 8.044 0.459 RESID 43 (K): N 120.946 120.946 122.050 -1.104 RESID 43 (K): HA 4.007 4.007 4.126 -0.119 RESID 43 (K): CA 59.961 59.961 59.166 0.795 RESID 43 (K): CB 32.374 32.374 32.388 -0.014 RESID 43 (K): H 7.319 7.319 7.475 -0.156 RESID 44 (V): N 119.639 119.639 120.739 -1.100 RESID 44 (V): HA 3.595 3.595 3.587 0.008 RESID 44 (V): CA 66.306 66.306 66.666 -0.360 RESID 44 (V): CB 31.792 31.792 31.440 0.352 RESID 44 (V): H 7.570 7.570 7.807 -0.237 RESID 45 (M): N 116.846 116.846 117.817 -0.971 RESID 45 (M): HA 4.186 4.186 4.129 0.057 RESID 45 (M): CA 58.345 58.345 57.997 0.348 RESID 45 (M): CB 31.125 31.125 31.316 -0.191 RESID 45 (M): H 8.438 8.438 8.619 -0.181 RESID 46 (R): N 118.762 118.762 119.385 -0.623 RESID 46 (R): HA 4.652 4.652 4.211 0.441 RESID 46 (R): CA 59.351 59.351 59.103 0.248 RESID 46 (R): CB 30.055 30.055 30.100 -0.045 RESID 46 (R): H 8.114 8.114 7.732 0.382 RESID 47 (M): N 122.339 122.339 118.904 3.435 RESID 47 (M): HA 4.225 4.225 4.194 0.031 RESID 47 (M): CA 59.117 59.117 57.684 1.433 RESID 47 (M): CB 32.404 32.404 32.356 0.048 RESID 47 (M): H 7.889 7.889 7.512 0.377 RESID 48 (L): N 117.654 117.654 117.275 0.379 RESID 48 (L): HA 4.408 4.408 4.193 0.215 RESID 48 (L): CA 54.657 54.657 55.496 -0.839 RESID 48 (L): CB 41.779 41.779 42.339 -0.560 RESID 48 (L): H 7.516 7.516 7.699 -0.183 RESID 49 (G): N 107.494 107.494 104.779 2.715 RESID 49 (G): CA 45.899 45.899 44.392 1.507 RESID 49 (G): H 7.875 7.875 7.607 0.268 RESID 50 (Q): N 118.165 118.165 119.680 -1.515 RESID 50 (Q): HA 4.504 4.504 4.614 -0.110 RESID 50 (Q): CA 54.062 54.062 53.957 0.105 RESID 50 (Q): CB 31.096 31.096 31.659 -0.563 RESID 50 (Q): H 8.025 8.025 8.079 -0.054 RESID 51 (N): N 116.752 116.752 120.208 -3.456 RESID 51 (N): HA 5.156 5.156 5.130 0.026 RESID 51 (N): CA 51.184 51.184 51.132 0.052 RESID 51 (N): CB 39.252 39.252 39.058 0.194 RESID 51 (N): H 8.706 8.706 8.727 -0.021 RESID 52 (P): HA 4.771 4.771 4.617 0.154 RESID 52 (P): CA 62.223 62.223 62.936 -0.713 RESID 52 (P): CB 32.016 32.016 32.509 -0.493 RESID 53 (T): N 114.441 114.441 109.174 5.267 RESID 53 (T): HA 4.623 4.623 4.722 -0.099 RESID 53 (T): CA 60.314 60.314 58.224 2.090 RESID 53 (T): CB 68.422 68.422 69.638 -1.216 RESID 53 (T): H 8.899 8.899 7.438 1.461 RESID 54 (P): HA 4.181 4.181 4.095 0.086 RESID 54 (P): CA 66.187 66.187 65.906 0.281 RESID 54 (P): CB 31.768 31.768 31.667 0.101 RESID 55 (E): N 117.303 117.303 116.390 0.913 RESID 55 (E): HA 4.025 4.025 3.982 0.043 RESID 55 (E): CA 60.510 60.510 59.427 1.083 RESID 55 (E): CB 28.766 28.766 28.430 0.336 RESID 55 (E): H 8.751 8.751 8.966 -0.215 RESID 56 (E): N 121.627 121.627 120.257 1.370 RESID 56 (E): HA 3.997 3.997 4.143 -0.146 RESID 56 (E): CA 59.200 59.200 58.791 0.409 RESID 56 (E): CB 30.049 30.049 29.507 0.542 RESID 56 (E): H 7.813 7.813 7.672 0.141 RESID 57 (L): N 118.921 118.921 119.701 -0.780 RESID 57 (L): HA 4.032 4.032 4.073 -0.041 RESID 57 (L): CA 57.774 57.774 57.758 0.016 RESID 57 (L): CB 42.648 42.648 41.651 0.997 RESID 57 (L): H 8.143 8.143 8.072 0.071 RESID 58 (Q): N 117.966 117.966 119.367 -1.401 RESID 58 (Q): HA 3.706 3.706 3.916 -0.210 RESID 58 (Q): CA 58.237 58.237 59.403 -1.166 RESID 58 (Q): CB 28.483 28.483 28.571 -0.088 RESID 58 (Q): H 8.001 8.001 8.527 -0.526 RESID 59 (E): N 119.177 119.177 120.303 -1.126 RESID 59 (E): HA 4.041 4.041 4.049 -0.008 RESID 59 (E): CA 59.638 59.638 59.196 0.442 RESID 59 (E): CB 29.430 29.430 29.546 -0.116 RESID 59 (E): H 7.935 7.935 7.919 0.016 RESID 60 (M): N 117.654 117.654 118.449 -0.795 RESID 60 (M): HA 3.936 3.936 4.121 -0.185 RESID 60 (M): CA 59.488 59.488 59.520 -0.032 RESID 60 (M): CB 33.570 33.570 32.797 0.773 RESID 60 (M): H 7.640 7.640 7.707 -0.067 RESID 61 (I): N 118.132 118.132 120.426 -2.294 RESID 61 (I): HA 3.355 3.355 3.635 -0.280 RESID 61 (I): CA 64.391 64.391 65.302 -0.911 RESID 61 (I): CB 37.439 37.439 37.360 0.079 RESID 61 (I): H 7.334 7.334 8.134 -0.800 RESID 62 (D): N 119.480 119.480 120.199 -0.719 RESID 62 (D): HA 4.274 4.274 4.358 -0.084 RESID 62 (D): CA 57.424 57.424 57.062 0.362 RESID 62 (D): CB 40.307 40.307 39.987 0.320 RESID 62 (D): H 8.754 8.754 8.344 0.410 RESID 63 (E): N 116.032 116.032 118.163 -2.131 RESID 63 (E): HA 4.031 4.031 4.118 -0.087 RESID 63 (E): CA 58.818 58.818 58.741 0.077 RESID 63 (E): CB 30.459 30.459 30.028 0.431 RESID 63 (E): H 7.588 7.588 7.714 -0.126 RESID 64 (V): N 107.386 107.386 118.312 -10.926 RESID 64 (V): HA 4.526 4.526 3.885 0.641 RESID 64 (V): CA 60.594 60.594 65.141 -4.547 RESID 64 (V): CB 32.361 32.361 32.032 0.329 RESID 64 (V): H 7.222 7.222 7.385 -0.163 RESID 65 (D): N 121.993 121.993 120.388 1.605 RESID 65 (D): HA 4.660 4.660 4.701 -0.041 RESID 65 (D): CA 53.470 53.470 54.126 -0.656 RESID 65 (D): CB 40.397 40.397 40.921 -0.524 RESID 65 (D): H 7.576 7.576 8.229 -0.653 RESID 66 (E): N 128.234 128.234 123.926 4.308 RESID 66 (E): HA 4.180 4.180 4.103 0.077 RESID 66 (E): CA 58.471 58.471 58.392 0.079 RESID 66 (E): CB 30.870 30.870 29.695 1.175 RESID 66 (E): H 8.586 8.586 8.787 -0.201 RESID 67 (D): N 114.535 114.535 117.751 -3.216 RESID 67 (D): HA 4.722 4.722 4.593 0.129 RESID 67 (D): CA 52.428 52.428 53.390 -0.962 RESID 67 (D): CB 40.337 40.337 40.300 0.037 RESID 67 (D): H 7.969 7.969 8.062 -0.093 RESID 68 (G): N 108.961 108.961 107.925 1.036 RESID 68 (G): CA 47.178 47.178 45.863 1.315 RESID 68 (G): H 7.766 7.766 8.043 -0.277 RESID 69 (S): N 116.683 116.683 116.275 0.408 RESID 69 (S): HA 4.234 4.234 4.236 -0.002 RESID 69 (S): CA 60.271 60.271 60.127 0.144 RESID 69 (S): CB 64.864 64.864 63.846 1.018 RESID 69 (S): H 8.469 8.469 8.974 -0.505 RESID 70 (G): N 116.564 116.564 109.478 7.086 RESID 70 (G): CA 45.694 45.694 45.289 0.405 RESID 70 (G): H 10.834 10.834 8.299 2.535 RESID 71 (T): N 107.543 107.543 111.491 -3.948 RESID 71 (T): HA 4.891 4.891 5.233 -0.342 RESID 71 (T): CA 58.480 58.480 60.014 -1.534 RESID 71 (T): CB 73.920 73.920 72.496 1.423 RESID 71 (T): H 7.651 7.651 7.595 0.056 RESID 72 (V): N 126.890 126.890 123.641 3.249 RESID 72 (V): HA 5.068 5.068 4.841 0.227 RESID 72 (V): CA 61.691 61.691 61.533 0.158 RESID 72 (V): CB 33.970 33.970 33.213 0.757 RESID 72 (V): H 9.698 9.698 8.828 0.870 RESID 73 (D): N 129.120 129.120 128.289 0.831 RESID 73 (D): HA 5.154 5.154 4.918 0.236 RESID 73 (D): CA 52.448 52.448 51.836 0.613 RESID 73 (D): CB 41.552 41.552 41.920 -0.368 RESID 73 (D): H 8.807 8.807 8.307 0.500 RESID 74 (F): N 118.110 118.110 118.527 -0.417 RESID 74 (F): HA 3.333 3.333 3.796 -0.463 RESID 74 (F): CA 61.653 61.653 62.932 -1.279 RESID 74 (F): CB 38.540 38.540 38.932 -0.392 RESID 74 (F): H 8.511 8.511 8.566 -0.055 RESID 75 (D): N 117.145 117.145 118.388 -1.243 RESID 75 (D): HA 3.981 3.981 4.430 -0.449 RESID 75 (D): CA 58.004 58.004 57.860 0.144 RESID 75 (D): CB 40.342 40.342 40.060 0.282 RESID 75 (D): H 7.601 7.601 8.611 -1.010 RESID 76 (E): N 120.605 120.605 119.865 0.740 RESID 76 (E): HA 4.050 4.050 4.052 -0.002 RESID 76 (E): CA 58.330 58.330 59.011 -0.681 RESID 76 (E): CB 30.095 30.095 29.750 0.345 RESID 76 (E): H 8.235 8.235 9.581 -1.346 RESID 77 (F): N 123.122 123.122 121.921 1.201 RESID 77 (F): HA 3.975 3.975 4.152 -0.177 RESID 77 (F): CA 60.508 60.508 60.240 0.268 RESID 77 (F): CB 39.563 39.563 38.588 0.975 RESID 77 (F): H 8.983 8.983 8.483 0.500 RESID 78 (L): N 118.537 118.537 119.871 -1.334 RESID 78 (L): HA 3.289 3.289 3.390 -0.101 RESID 78 (L): CA 58.109 58.109 58.617 -0.508 RESID 78 (L): CB 41.480 41.480 41.715 -0.235 RESID 78 (L): H 7.842 7.842 8.069 -0.227 RESID 79 (V): N 117.650 117.650 116.488 1.162 RESID 79 (V): HA 3.271 3.271 3.829 -0.558 RESID 79 (V): CA 66.435 66.435 66.132 0.303 RESID 79 (V): CB 31.014 31.014 31.637 -0.623 RESID 79 (V): H 6.834 6.834 7.634 -0.800 RESID 80 (M): N 120.117 120.117 120.877 -0.760 RESID 80 (M): HA 3.550 3.550 4.050 -0.500 RESID 80 (M): CA 59.506 59.506 59.064 0.442 RESID 80 (M): CB 34.002 34.002 32.464 1.538 RESID 80 (M): H 7.990 7.990 7.701 0.289 RESID 81 (M): N 116.622 116.622 119.532 -2.910 RESID 81 (M): HA 4.074 4.074 4.129 -0.055 RESID 81 (M): CA 56.657 56.657 58.233 -1.576 RESID 81 (M): CB 32.334 32.334 31.844 0.490 RESID 81 (M): H 8.148 8.148 7.692 0.456 RESID 82 (V): N 117.651 117.651 119.382 -1.731 RESID 82 (V): HA 3.934 3.934 3.689 0.245 RESID 82 (V): CA 66.177 66.177 66.943 -0.766 RESID 82 (V): CB 31.243 31.243 30.965 0.278 RESID 82 (V): H 8.082 8.082 7.901 0.181 RESID 83 (R): N 120.226 120.226 119.401 0.825 RESID 83 (R): HA 3.821 3.821 4.062 -0.241 RESID 83 (R): CA 59.590 59.590 60.091 -0.501 RESID 83 (R): CB 29.982 29.982 29.935 0.047 RESID 83 (R): H 8.086 8.086 8.623 -0.537 RESID 84 (C): N 115.892 115.892 117.134 -1.242 RESID 84 (C): HA 4.434 4.434 4.191 0.243 RESID 84 (C): CA 61.537 61.537 63.476 -1.939 RESID 84 (C): CB 27.440 27.440 27.283 0.157 RESID 84 (C): H 7.754 7.754 8.266 -0.512 RESID 85 (M): HA 4.416 4.416 4.225 0.191 RESID 85 (M): CA 57.720 57.720 58.254 -0.534 RESID 85 (M): CB 34.275 34.275 32.961 1.315 RESID 86 (K): N 119.961 119.961 115.698 4.263 RESID 86 (K): HA 4.348 4.348 4.234 0.114 RESID 86 (K): CA 56.728 56.728 56.905 -0.177 RESID 86 (K): CB 33.369 33.369 33.410 -0.041 RESID 86 (K): H 7.886 7.886 7.879 0.007 RESID 87 (D): N 121.700 121.700 120.264 1.436 RESID 87 (D): HA 4.721 4.721 4.440 0.281 RESID 87 (D): CA 54.582 54.582 55.072 -0.490 RESID 87 (D): CB 41.302 41.302 41.576 -0.274 RESID 87 (D): H 8.219 8.219 8.123 0.096 RESID 88 (D): N 121.739 121.739 124.680 -2.941 RESID 88 (D): HA 4.732 4.732 4.690 0.042 RESID 88 (D): CA 54.254 54.254 52.987 1.267 RESID 88 (D): CB 41.348 41.348 40.238 1.110 RESID 88 (D): H 8.256 8.256 8.348 -0.092 N HA C CA CB H RESID 3 (D): 2.953 0.058 ----- -0.926 0.545 0.082 RESID 4 (I): -0.572 0.242 ----- -0.913 -0.122 0.697 RESID 5 (Y): 1.092 0.472 ----- -1.883 -0.461 -0.060 RESID 6 (K): 1.495 0.260 ----- 0.071 -0.038 0.107 RESID 7 (A): -0.149 0.149 ----- -0.129 -0.268 0.139 RESID 8 (A): -1.859 0.271 ----- -0.060 0.218 -0.408 RESID 9 (V): 0.984 0.221 ----- -0.592 0.537 0.663 RESID 10 (E): -1.067 0.181 ----- -0.481 0.103 0.149 RESID 11 (Q): -2.057 0.245 ----- -1.184 0.420 -0.359 RESID 12 (L): -0.313 0.419 ----- 0.455 1.278 0.170 RESID 13 (T): -0.474 0.139 ----- -0.129 1.230 0.816 RESID 14 (E): 0.246 0.096 ----- -0.297 -0.133 0.069 RESID 15 (E): -0.777 -0.162 ----- 0.627 0.060 0.091 RESID 16 (Q): 0.985 -0.234 ----- 0.610 1.131 0.178 RESID 17 (K): -1.083 0.231 ----- 2.435 0.091 0.582 RESID 18 (N): -1.023 0.056 ----- -0.681 -0.512 0.425 RESID 19 (E): 2.966 -0.016 ----- 0.596 -0.376 -0.156 RESID 20 (F): -1.713 0.469 ----- -0.519 -0.687 0.357 RESID 21 (K): 1.902 -0.115 ----- -1.344 -0.923 0.600 RESID 22 (A): 0.153 0.064 ----- 0.008 -0.196 0.012 RESID 23 (A): ----- -0.031 ----- 0.265 0.639 ----- RESID 24 (F): 2.762 -0.131 ----- 1.206 1.368 0.949 RESID 25 (D): -2.726 0.031 ----- -0.081 -0.992 0.110 RESID 26 (I): 0.697 0.077 ----- -0.518 -0.190 -0.325 RESID 27 (F): 2.624 0.689 ----- -1.728 1.227 0.035 RESID 28 (V): -8.581 -0.310 ----- -0.803 2.156 0.027 RESID 29 (L): 5.433 -0.074 ----- 0.189 0.828 -0.649 RESID 30 (G): 8.397 ----- ----- 0.981 ----- 0.876 RESID 31 (A): 0.658 -0.180 ----- 0.729 0.164 0.087 RESID 32 (E): 1.480 0.018 ----- 0.383 0.224 0.374 RESID 33 (D): -2.267 0.082 ----- -1.363 0.652 0.120 RESID 34 (G): -2.575 ----- ----- 0.868 ----- -0.494 RESID 35 (C): -1.984 -0.203 ----- 2.206 0.194 0.146 RESID 36 (I): -2.265 -0.748 ----- 2.883 2.109 0.683 RESID 37 (S): 6.037 -0.009 ----- 1.602 1.872 0.855 RESID 38 (T): -3.408 -0.262 ----- 0.295 -1.044 -0.090 RESID 39 (K): 1.661 0.062 ----- 0.477 0.405 0.155 RESID 40 (E): -0.448 0.108 ----- 1.586 0.608 -0.471 RESID 41 (L): -0.914 0.124 ----- -0.116 0.792 -0.237 RESID 42 (G): 0.151 ----- ----- 0.818 ----- 0.459 RESID 43 (K): -1.104 -0.119 ----- 0.795 -0.014 -0.156 RESID 44 (V): -1.100 0.008 ----- -0.360 0.352 -0.237 RESID 45 (M): -0.971 0.057 ----- 0.348 -0.191 -0.181 RESID 46 (R): -0.623 0.441 ----- 0.248 -0.045 0.382 RESID 47 (M): 3.435 0.031 ----- 1.433 0.048 0.377 RESID 48 (L): 0.379 0.215 ----- -0.839 -0.560 -0.183 RESID 49 (G): 2.715 ----- ----- 1.507 ----- 0.268 RESID 50 (Q): -1.515 -0.110 ----- 0.105 -0.563 -0.054 RESID 51 (N): -3.456 0.026 ----- 0.052 0.194 -0.021 RESID 52 (P): ----- 0.154 ----- -0.713 -0.493 ----- RESID 53 (T): 5.267 -0.099 ----- 2.090 -1.216 1.461 RESID 54 (P): ----- 0.086 ----- 0.281 0.101 ----- RESID 55 (E): 0.913 0.043 ----- 1.083 0.336 -0.215 RESID 56 (E): 1.370 -0.146 ----- 0.409 0.542 0.141 RESID 57 (L): -0.780 -0.041 ----- 0.016 0.997 0.071 RESID 58 (Q): -1.401 -0.210 ----- -1.166 -0.088 -0.526 RESID 59 (E): -1.126 -0.008 ----- 0.442 -0.116 0.016 RESID 60 (M): -0.795 -0.185 ----- -0.032 0.773 -0.067 RESID 61 (I): -2.294 -0.280 ----- -0.911 0.079 -0.800 RESID 62 (D): -0.719 -0.084 ----- 0.362 0.320 0.410 RESID 63 (E): -2.131 -0.087 ----- 0.077 0.431 -0.126 RESID 64 (V): -10.926 0.641 ----- -4.547 0.329 -0.163 RESID 65 (D): 1.605 -0.041 ----- -0.656 -0.524 -0.653 RESID 66 (E): 4.308 0.077 ----- 0.079 1.175 -0.201 RESID 67 (D): -3.216 0.129 ----- -0.962 0.037 -0.093 RESID 68 (G): 1.036 ----- ----- 1.315 ----- -0.277 RESID 69 (S): 0.408 -0.002 ----- 0.144 1.018 -0.505 RESID 70 (G): 7.086 ----- ----- 0.405 ----- 2.535 RESID 71 (T): -3.948 -0.342 ----- -1.534 1.423 0.056 RESID 72 (V): 3.249 0.227 ----- 0.158 0.757 0.870 RESID 73 (D): 0.831 0.236 ----- 0.613 -0.368 0.500 RESID 74 (F): -0.417 -0.463 ----- -1.279 -0.392 -0.055 RESID 75 (D): -1.243 -0.449 ----- 0.144 0.282 -1.010 RESID 76 (E): 0.740 -0.002 ----- -0.681 0.345 -1.346 RESID 77 (F): 1.201 -0.177 ----- 0.268 0.975 0.500 RESID 78 (L): -1.334 -0.101 ----- -0.508 -0.235 -0.227 RESID 79 (V): 1.162 -0.558 ----- 0.303 -0.623 -0.800 RESID 80 (M): -0.760 -0.500 ----- 0.442 1.538 0.289 RESID 81 (M): -2.910 -0.055 ----- -1.576 0.490 0.456 RESID 82 (V): -1.731 0.245 ----- -0.766 0.278 0.181 RESID 83 (R): 0.825 -0.241 ----- -0.501 0.047 -0.537 RESID 84 (C): -1.242 0.243 ----- -1.939 0.157 -0.512 RESID 85 (M): ----- 0.191 ----- -0.534 1.315 ----- RESID 86 (K): 4.263 0.114 ----- -0.177 -0.041 0.007 RESID 87 (D): 1.436 0.281 ----- -0.490 -0.274 0.096 RESID 88 (D): -2.941 0.042 ----- 1.267 1.110 -0.092 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 82 Average Difference: 0.000 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 93 Average Difference: -0.034 +/- 0.254 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: 1.080 ppm Count: 87 Average Difference: 0.018 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 81 Average Difference: -0.303 +/- 0.728 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 82 Average Difference: -0.077 +/- 0.541 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.416 0.240 RESID 2 (D): CA 54.796 54.796 54.998 -0.202 RESID 2 (D): CB 41.624 41.624 40.314 1.310 RESID 3 (D): N 122.846 122.846 119.390 3.456 RESID 3 (D): HA 4.489 4.489 4.411 0.078 RESID 3 (D): CA 55.825 55.825 56.537 -0.712 RESID 3 (D): CB 41.421 41.421 40.965 0.456 RESID 3 (D): H 8.509 8.509 8.481 0.028 RESID 4 (I): N 119.356 119.356 119.730 -0.374 RESID 4 (I): HA 3.916 3.916 3.844 0.072 RESID 4 (I): CA 63.695 63.695 63.217 0.478 RESID 4 (I): CB 37.856 37.856 36.681 1.175 RESID 4 (I): H 8.227 8.227 8.184 0.043 RESID 5 (Y): N 121.143 121.143 121.384 -0.241 RESID 5 (Y): HA 4.411 4.411 4.037 0.373 RESID 5 (Y): CA 60.139 60.139 62.339 -2.200 RESID 5 (Y): CB 37.788 37.788 38.219 -0.431 RESID 5 (Y): H 7.639 7.639 8.101 -0.462 RESID 6 (K): N 120.843 120.843 119.268 1.575 RESID 6 (K): HA 3.989 3.989 3.874 0.115 RESID 6 (K): CA 59.578 59.578 59.523 0.055 RESID 6 (K): CB 32.319 32.319 32.420 -0.101 RESID 6 (K): H 7.929 7.929 8.038 -0.109 RESID 7 (A): N 120.497 120.497 121.272 -0.775 RESID 7 (A): HA 4.144 4.144 4.084 0.060 RESID 7 (A): CA 54.651 54.651 54.761 -0.110 RESID 7 (A): CB 17.978 17.978 18.274 -0.296 RESID 7 (A): H 7.934 7.934 7.681 0.253 RESID 8 (A): N 119.953 119.953 121.511 -1.558 RESID 8 (A): HA 4.182 4.182 3.933 0.249 RESID 8 (A): CA 54.675 54.675 54.969 -0.294 RESID 8 (A): CB 18.473 18.473 17.963 0.510 RESID 8 (A): H 7.479 7.479 8.203 -0.724 RESID 9 (V): N 119.227 119.227 117.258 1.969 RESID 9 (V): HA 3.561 3.561 3.461 0.100 RESID 9 (V): CA 66.248 66.248 66.364 -0.116 RESID 9 (V): CB 32.064 32.064 31.762 0.302 RESID 9 (V): H 8.030 8.030 7.368 0.662 RESID 10 (E): N 118.451 118.451 116.758 1.693 RESID 10 (E): HA 4.117 4.117 4.065 0.052 RESID 10 (E): CA 58.360 58.360 58.370 -0.010 RESID 10 (E): CB 29.549 29.549 29.863 -0.314 RESID 10 (E): H 7.763 7.763 7.425 0.338 RESID 11 (Q): N 114.938 114.938 119.132 -4.194 RESID 11 (Q): HA 4.306 4.306 4.074 0.232 RESID 11 (Q): CA 55.612 55.612 56.898 -1.286 RESID 11 (Q): CB 29.388 29.388 28.722 0.666 RESID 11 (Q): H 7.405 7.405 8.136 -0.731 RESID 12 (L): N 120.828 120.828 120.486 0.342 RESID 12 (L): HA 4.531 4.531 4.051 0.480 RESID 12 (L): CA 55.320 55.320 56.484 -1.164 RESID 12 (L): CB 43.126 43.126 41.984 1.142 RESID 12 (L): H 7.385 7.385 7.532 -0.147 RESID 13 (T): N 113.928 113.928 117.116 -3.188 RESID 13 (T): HA 4.445 4.445 4.380 0.065 RESID 13 (T): CA 60.804 60.804 60.947 -0.143 RESID 13 (T): CB 71.151 71.151 70.298 0.853 RESID 13 (T): H 8.930 8.930 8.874 0.056 RESID 14 (E): N 121.720 121.720 121.253 0.467 RESID 14 (E): HA 3.988 3.988 3.942 0.046 RESID 14 (E): CA 59.958 59.958 60.407 -0.449 RESID 14 (E): CB 29.275 29.275 29.058 0.217 RESID 14 (E): H 9.028 9.028 8.900 0.128 RESID 15 (E): N 117.744 117.744 118.891 -1.147 RESID 15 (E): HA 4.063 4.063 4.004 0.059 RESID 15 (E): CA 60.335 60.335 59.484 0.850 RESID 15 (E): CB 29.160 29.160 29.194 -0.034 RESID 15 (E): H 8.651 8.651 8.595 0.056 RESID 16 (Q): N 119.476 119.476 118.129 1.347 RESID 16 (Q): HA 3.812 3.812 3.895 -0.083 RESID 16 (Q): CA 59.109 59.109 58.572 0.537 RESID 16 (Q): CB 29.391 29.391 28.507 0.884 RESID 16 (Q): H 7.872 7.872 7.616 0.256 RESID 17 (K): N 118.609 118.609 119.004 -0.395 RESID 17 (K): HA 4.011 4.011 3.808 0.203 RESID 17 (K): CA 61.873 61.873 60.523 1.350 RESID 17 (K): CB 32.149 32.149 32.014 0.135 RESID 17 (K): H 8.572 8.572 8.094 0.478 RESID 18 (N): N 117.908 117.908 118.573 -0.665 RESID 18 (N): HA 4.564 4.564 4.512 0.052 RESID 18 (N): CA 56.022 56.022 56.674 -0.652 RESID 18 (N): CB 37.884 37.884 38.604 -0.720 RESID 18 (N): H 8.581 8.581 8.185 0.396 RESID 19 (E): N 123.446 123.446 120.412 3.034 RESID 19 (E): HA 4.178 4.178 4.161 0.017 RESID 19 (E): CA 59.926 59.926 59.491 0.435 RESID 19 (E): CB 29.004 29.004 29.709 -0.705 RESID 19 (E): H 7.993 7.993 8.141 -0.148 RESID 20 (F): N 117.821 117.821 119.547 -1.726 RESID 20 (F): HA 4.922 4.922 4.633 0.289 RESID 20 (F): CA 59.844 59.844 60.125 -0.281 RESID 20 (F): CB 37.902 37.902 38.712 -0.810 RESID 20 (F): H 8.528 8.528 8.771 -0.243 RESID 21 (K): N 122.656 122.656 119.726 2.930 RESID 21 (K): HA 4.029 4.029 4.237 -0.208 RESID 21 (K): CA 58.695 58.695 59.998 -1.304 RESID 21 (K): CB 31.651 31.651 32.405 -0.754 RESID 21 (K): H 8.929 8.929 8.692 0.237 RESID 22 (A): N 121.479 121.479 122.144 -0.665 RESID 22 (A): HA 4.206 4.206 4.176 0.030 RESID 22 (A): CA 55.100 55.100 55.148 -0.048 RESID 22 (A): CB 17.866 17.866 18.371 -0.505 RESID 22 (A): H 7.799 7.799 7.948 -0.149 RESID 23 (A): HA 4.083 4.083 4.038 0.045 RESID 23 (A): CA 55.161 55.161 54.832 0.329 RESID 23 (A): CB 18.997 18.997 18.419 0.578 RESID 24 (F): N 121.493 121.493 119.205 2.288 RESID 24 (F): HA 3.473 3.473 3.649 -0.176 RESID 24 (F): CA 62.426 62.426 61.154 1.272 RESID 24 (F): CB 39.779 39.779 38.636 1.143 RESID 24 (F): H 9.053 9.053 8.110 0.943 RESID 25 (D): N 116.518 116.518 118.569 -2.051 RESID 25 (D): HA 4.229 4.229 4.174 0.055 RESID 25 (D): CA 57.025 57.025 57.951 -0.926 RESID 25 (D): CB 39.863 39.863 41.028 -1.165 RESID 25 (D): H 8.512 8.512 8.055 0.457 RESID 26 (I): N 119.213 119.213 118.655 0.558 RESID 26 (I): HA 3.785 3.785 3.649 0.136 RESID 26 (I): CA 63.688 63.688 64.392 -0.704 RESID 26 (I): CB 37.954 37.954 38.040 -0.086 RESID 26 (I): H 7.221 7.221 7.350 -0.129 RESID 27 (F): N 123.265 123.265 119.071 4.194 RESID 27 (F): HA 4.738 4.738 4.066 0.672 RESID 27 (F): CA 60.009 60.009 61.614 -1.605 RESID 27 (F): CB 40.310 40.310 38.548 1.762 RESID 27 (F): H 8.287 8.287 8.084 0.203 RESID 28 (V): N 106.013 106.013 114.249 -8.236 RESID 28 (V): HA 3.973 3.973 3.907 0.066 RESID 28 (V): CA 61.298 61.298 62.214 -0.916 RESID 28 (V): CB 31.579 31.579 30.299 1.280 RESID 28 (V): H 7.544 7.544 7.415 0.129 RESID 29 (L): N 125.830 125.830 118.660 7.170 RESID 29 (L): HA 4.076 4.076 4.266 -0.190 RESID 29 (L): CA 57.516 57.516 56.437 1.079 RESID 29 (L): CB 41.577 41.577 40.441 1.136 RESID 29 (L): H 7.240 7.240 7.767 -0.527 RESID 30 (G): N 112.625 112.625 104.357 8.268 RESID 30 (G): CA 45.409 45.409 44.586 0.823 RESID 30 (G): H 8.879 8.879 7.923 0.956 RESID 31 (A): N 124.424 124.424 123.231 1.193 RESID 31 (A): HA 4.451 4.451 4.582 -0.131 RESID 31 (A): CA 52.173 52.173 51.324 0.849 RESID 31 (A): CB 19.857 19.857 20.784 -0.926 RESID 31 (A): H 8.077 8.077 7.801 0.276 RESID 32 (E): N 125.293 125.293 122.288 3.005 RESID 32 (E): HA 4.086 4.086 4.118 -0.032 RESID 32 (E): CA 59.108 59.108 58.659 0.449 RESID 32 (E): CB 29.826 29.826 29.724 0.102 RESID 32 (E): H 9.216 9.216 8.676 0.540 RESID 33 (D): N 115.502 115.502 119.097 -3.595 RESID 33 (D): HA 4.709 4.709 4.570 0.139 RESID 33 (D): CA 52.992 52.992 54.263 -1.271 RESID 33 (D): CB 41.078 41.078 40.707 0.371 RESID 33 (D): H 8.177 8.177 8.131 0.046 RESID 34 (G): N 105.896 105.896 105.770 0.126 RESID 34 (G): CA 46.638 46.638 45.250 1.388 RESID 34 (G): H 7.588 7.588 8.550 -0.962 RESID 35 (C): N 114.179 114.179 118.526 -4.347 RESID 35 (C): HA 4.989 4.989 4.629 0.360 RESID 35 (C): CA 57.668 57.668 58.024 -0.356 RESID 35 (C): CB 31.737 31.737 29.993 1.744 RESID 35 (C): H 7.438 7.438 7.462 -0.024 RESID 36 (I): N 119.578 119.578 124.245 -4.667 RESID 36 (I): HA 3.706 3.706 4.096 -0.390 RESID 36 (I): CA 62.762 62.762 61.403 1.359 RESID 36 (I): CB 39.786 39.786 38.036 1.750 RESID 36 (I): H 8.847 8.847 8.276 0.571 RESID 37 (S): N 126.282 126.282 121.748 4.534 RESID 37 (S): HA 5.059 5.059 5.070 -0.011 RESID 37 (S): CA 57.226 57.226 56.756 0.470 RESID 37 (S): CB 66.983 66.983 65.683 1.300 RESID 37 (S): H 9.462 9.462 9.405 0.057 RESID 38 (T): N 112.015 112.015 114.611 -2.596 RESID 38 (T): HA 3.730 3.730 3.964 -0.234 RESID 38 (T): CA 66.443 66.443 66.428 0.015 RESID 38 (T): CB 67.740 67.740 68.571 -0.831 RESID 38 (T): H 8.796 8.796 8.817 -0.021 RESID 39 (K): N 123.244 123.244 121.381 1.863 RESID 39 (K): HA 4.060 4.060 4.004 0.056 RESID 39 (K): CA 59.557 59.557 59.849 -0.292 RESID 39 (K): CB 32.240 32.240 32.193 0.047 RESID 39 (K): H 8.050 8.050 8.204 -0.154 RESID 40 (E): N 119.359 119.359 119.165 0.194 RESID 40 (E): HA 4.198 4.198 4.052 0.146 RESID 40 (E): CA 60.766 60.766 59.597 1.169 RESID 40 (E): CB 29.914 29.914 28.868 1.046 RESID 40 (E): H 7.750 7.750 7.795 -0.045 RESID 41 (L): N 119.256 119.256 120.267 -1.011 RESID 41 (L): HA 4.198 4.198 4.150 0.048 RESID 41 (L): CA 57.884 57.884 57.486 0.398 RESID 41 (L): CB 42.578 42.578 41.062 1.516 RESID 41 (L): H 8.349 8.349 7.971 0.378 RESID 42 (G): N 106.053 106.053 107.612 -1.559 RESID 42 (G): CA 48.140 48.140 47.351 0.789 RESID 42 (G): H 8.503 8.503 8.658 -0.155 RESID 43 (K): N 120.946 120.946 122.396 -1.450 RESID 43 (K): HA 4.007 4.007 4.103 -0.096 RESID 43 (K): CA 59.961 59.961 58.741 1.220 RESID 43 (K): CB 32.374 32.374 32.171 0.203 RESID 43 (K): H 7.319 7.319 7.530 -0.211 RESID 44 (V): N 119.639 119.639 120.933 -1.294 RESID 44 (V): HA 3.595 3.595 3.799 -0.204 RESID 44 (V): CA 66.306 66.306 66.468 -0.161 RESID 44 (V): CB 31.792 31.792 31.601 0.191 RESID 44 (V): H 7.570 7.570 7.572 -0.002 RESID 45 (M): N 116.846 116.846 118.268 -1.422 RESID 45 (M): HA 4.186 4.186 4.108 0.078 RESID 45 (M): CA 58.345 58.345 57.908 0.437 RESID 45 (M): CB 31.125 31.125 31.546 -0.420 RESID 45 (M): H 8.438 8.438 8.239 0.199 RESID 46 (R): N 118.762 118.762 120.147 -1.385 RESID 46 (R): HA 4.652 4.652 4.181 0.471 RESID 46 (R): CA 59.351 59.351 59.376 -0.025 RESID 46 (R): CB 30.055 30.055 30.120 -0.065 RESID 46 (R): H 8.114 8.114 7.843 0.271 RESID 47 (M): N 122.339 122.339 119.527 2.812 RESID 47 (M): HA 4.225 4.225 4.158 0.067 RESID 47 (M): CA 59.117 59.117 58.818 0.299 RESID 47 (M): CB 32.404 32.404 32.649 -0.245 RESID 47 (M): H 7.889 7.889 7.824 0.065 RESID 48 (L): N 117.654 117.654 117.185 0.469 RESID 48 (L): HA 4.408 4.408 4.302 0.106 RESID 48 (L): CA 54.657 54.657 54.980 -0.323 RESID 48 (L): CB 41.779 41.779 41.974 -0.195 RESID 48 (L): H 7.516 7.516 7.756 -0.240 RESID 49 (G): N 107.494 107.494 106.363 1.131 RESID 49 (G): CA 45.899 45.899 44.899 1.000 RESID 49 (G): H 7.875 7.875 7.654 0.221 RESID 50 (Q): N 118.165 118.165 119.627 -1.462 RESID 50 (Q): HA 4.504 4.504 4.549 -0.045 RESID 50 (Q): CA 54.062 54.062 54.111 -0.049 RESID 50 (Q): CB 31.096 31.096 31.231 -0.135 RESID 50 (Q): H 8.025 8.025 8.254 -0.229 RESID 51 (N): N 116.752 116.752 120.741 -3.989 RESID 51 (N): HA 5.156 5.156 5.018 0.138 RESID 51 (N): CA 51.184 51.184 49.974 1.210 RESID 51 (N): CB 39.252 39.252 39.181 0.071 RESID 51 (N): H 8.706 8.706 8.555 0.151 RESID 52 (P): HA 4.771 4.771 4.761 0.010 RESID 52 (P): CA 62.223 62.223 62.389 -0.166 RESID 52 (P): CB 32.016 32.016 32.545 -0.529 RESID 53 (T): N 114.441 114.441 109.621 4.820 RESID 53 (T): HA 4.623 4.623 4.743 -0.120 RESID 53 (T): CA 60.314 60.314 58.539 1.775 RESID 53 (T): CB 68.422 68.422 69.556 -1.134 RESID 53 (T): H 8.899 8.899 7.876 1.023 RESID 54 (P): HA 4.181 4.181 4.324 -0.143 RESID 54 (P): CA 66.187 66.187 65.212 0.975 RESID 54 (P): CB 31.768 31.768 31.785 -0.017 RESID 55 (E): N 117.303 117.303 117.669 -0.366 RESID 55 (E): HA 4.025 4.025 3.973 0.052 RESID 55 (E): CA 60.510 60.510 59.932 0.578 RESID 55 (E): CB 28.766 28.766 29.027 -0.261 RESID 55 (E): H 8.751 8.751 8.850 -0.099 RESID 56 (E): N 121.627 121.627 119.921 1.706 RESID 56 (E): HA 3.997 3.997 4.116 -0.119 RESID 56 (E): CA 59.200 59.200 58.631 0.569 RESID 56 (E): CB 30.049 30.049 28.796 1.253 RESID 56 (E): H 7.813 7.813 8.092 -0.279 RESID 57 (L): N 118.921 118.921 121.040 -2.119 RESID 57 (L): HA 4.032 4.032 4.089 -0.057 RESID 57 (L): CA 57.774 57.774 57.505 0.269 RESID 57 (L): CB 42.648 42.648 41.612 1.036 RESID 57 (L): H 8.143 8.143 7.599 0.544 RESID 58 (Q): N 117.966 117.966 118.715 -0.749 RESID 58 (Q): HA 3.706 3.706 3.974 -0.268 RESID 58 (Q): CA 58.237 58.237 58.671 -0.434 RESID 58 (Q): CB 28.483 28.483 28.130 0.353 RESID 58 (Q): H 8.001 8.001 8.045 -0.044 RESID 59 (E): N 119.177 119.177 119.848 -0.671 RESID 59 (E): HA 4.041 4.041 4.027 0.014 RESID 59 (E): CA 59.638 59.638 59.106 0.532 RESID 59 (E): CB 29.430 29.430 29.182 0.248 RESID 59 (E): H 7.935 7.935 7.740 0.195 RESID 60 (M): N 117.654 117.654 119.060 -1.406 RESID 60 (M): HA 3.936 3.936 4.144 -0.208 RESID 60 (M): CA 59.488 59.488 59.594 -0.106 RESID 60 (M): CB 33.570 33.570 32.795 0.775 RESID 60 (M): H 7.640 7.640 7.777 -0.137 RESID 61 (I): N 118.132 118.132 120.177 -2.045 RESID 61 (I): HA 3.355 3.355 3.555 -0.200 RESID 61 (I): CA 64.391 64.391 65.347 -0.956 RESID 61 (I): CB 37.439 37.439 37.549 -0.110 RESID 61 (I): H 7.334 7.334 7.612 -0.278 RESID 62 (D): N 119.480 119.480 120.012 -0.532 RESID 62 (D): HA 4.274 4.274 4.259 0.015 RESID 62 (D): CA 57.424 57.424 57.600 -0.176 RESID 62 (D): CB 40.307 40.307 41.103 -0.796 RESID 62 (D): H 8.754 8.754 7.844 0.910 RESID 63 (E): N 116.032 116.032 117.955 -1.923 RESID 63 (E): HA 4.031 4.031 4.086 -0.055 RESID 63 (E): CA 58.818 58.818 58.839 -0.021 RESID 63 (E): CB 30.459 30.459 30.030 0.429 RESID 63 (E): H 7.588 7.588 7.713 -0.125 RESID 64 (V): N 107.386 107.386 116.805 -9.419 RESID 64 (V): HA 4.526 4.526 4.023 0.503 RESID 64 (V): CA 60.594 60.594 63.079 -2.485 RESID 64 (V): CB 32.361 32.361 32.627 -0.266 RESID 64 (V): H 7.222 7.222 7.460 -0.238 RESID 65 (D): N 121.993 121.993 119.622 2.371 RESID 65 (D): HA 4.660 4.660 4.831 -0.171 RESID 65 (D): CA 53.470 53.470 53.863 -0.393 RESID 65 (D): CB 40.397 40.397 40.957 -0.560 RESID 65 (D): H 7.576 7.576 8.128 -0.552 RESID 66 (E): N 128.234 128.234 125.291 2.943 RESID 66 (E): HA 4.180 4.180 4.036 0.144 RESID 66 (E): CA 58.471 58.471 58.623 -0.152 RESID 66 (E): CB 30.870 30.870 29.978 0.892 RESID 66 (E): H 8.586 8.586 8.661 -0.075 RESID 67 (D): N 114.535 114.535 114.955 -0.420 RESID 67 (D): HA 4.722 4.722 4.579 0.143 RESID 67 (D): CA 52.428 52.428 53.905 -1.477 RESID 67 (D): CB 40.337 40.337 40.291 0.046 RESID 67 (D): H 7.969 7.969 8.290 -0.321 RESID 68 (G): N 108.961 108.961 107.874 1.087 RESID 68 (G): CA 47.178 47.178 45.939 1.239 RESID 68 (G): H 7.766 7.766 8.069 -0.303 RESID 69 (S): N 116.683 116.683 115.059 1.624 RESID 69 (S): HA 4.234 4.234 4.149 0.085 RESID 69 (S): CA 60.271 60.271 60.011 0.260 RESID 69 (S): CB 64.864 64.864 63.898 0.966 RESID 69 (S): H 8.469 8.469 9.238 -0.769 RESID 70 (G): N 116.564 116.564 110.891 5.673 RESID 70 (G): CA 45.694 45.694 45.469 0.224 RESID 70 (G): H 10.834 10.834 8.566 2.268 RESID 71 (T): N 107.543 107.543 111.427 -3.884 RESID 71 (T): HA 4.891 4.891 5.064 -0.173 RESID 71 (T): CA 58.480 58.480 60.054 -1.574 RESID 71 (T): CB 73.920 73.920 72.477 1.443 RESID 71 (T): H 7.651 7.651 7.503 0.148 RESID 72 (V): N 126.890 126.890 122.301 4.589 RESID 72 (V): HA 5.068 5.068 4.767 0.301 RESID 72 (V): CA 61.691 61.691 60.650 1.041 RESID 72 (V): CB 33.970 33.970 32.764 1.206 RESID 72 (V): H 9.698 9.698 8.760 0.938 RESID 73 (D): N 129.120 129.120 127.127 1.993 RESID 73 (D): HA 5.154 5.154 5.028 0.126 RESID 73 (D): CA 52.448 52.448 53.004 -0.556 RESID 73 (D): CB 41.552 41.552 43.458 -1.906 RESID 73 (D): H 8.807 8.807 8.014 0.793 RESID 74 (F): N 118.110 118.110 119.576 -1.466 RESID 74 (F): HA 3.333 3.333 3.767 -0.434 RESID 74 (F): CA 61.653 61.653 63.141 -1.488 RESID 74 (F): CB 38.540 38.540 38.725 -0.185 RESID 74 (F): H 8.511 8.511 8.704 -0.193 RESID 75 (D): N 117.145 117.145 118.292 -1.147 RESID 75 (D): HA 3.981 3.981 4.434 -0.453 RESID 75 (D): CA 58.004 58.004 58.612 -0.608 RESID 75 (D): CB 40.342 40.342 40.289 0.052 RESID 75 (D): H 7.601 7.601 8.528 -0.927 RESID 76 (E): N 120.605 120.605 119.816 0.789 RESID 76 (E): HA 4.050 4.050 4.052 -0.002 RESID 76 (E): CA 58.330 58.330 59.316 -0.986 RESID 76 (E): CB 30.095 30.095 29.544 0.551 RESID 76 (E): H 8.235 8.235 8.385 -0.150 RESID 77 (F): N 123.122 123.122 121.911 1.211 RESID 77 (F): HA 3.975 3.975 4.165 -0.190 RESID 77 (F): CA 60.508 60.508 61.090 -0.582 RESID 77 (F): CB 39.563 39.563 38.925 0.638 RESID 77 (F): H 8.983 8.983 8.637 0.346 RESID 78 (L): N 118.537 118.537 118.758 -0.221 RESID 78 (L): HA 3.289 3.289 3.659 -0.370 RESID 78 (L): CA 58.109 58.109 58.042 0.067 RESID 78 (L): CB 41.480 41.480 41.731 -0.251 RESID 78 (L): H 7.842 7.842 8.322 -0.480 RESID 79 (V): N 117.650 117.650 119.113 -1.463 RESID 79 (V): HA 3.271 3.271 3.656 -0.385 RESID 79 (V): CA 66.435 66.435 66.745 -0.310 RESID 79 (V): CB 31.014 31.014 31.352 -0.338 RESID 79 (V): H 6.834 6.834 7.615 -0.781 RESID 80 (M): N 120.117 120.117 120.550 -0.433 RESID 80 (M): HA 3.550 3.550 3.940 -0.390 RESID 80 (M): CA 59.506 59.506 59.513 -0.007 RESID 80 (M): CB 34.002 34.002 32.345 1.657 RESID 80 (M): H 7.990 7.990 8.259 -0.269 RESID 81 (M): N 116.622 116.622 119.094 -2.472 RESID 81 (M): HA 4.074 4.074 3.885 0.189 RESID 81 (M): CA 56.657 56.657 59.172 -2.515 RESID 81 (M): CB 32.334 32.334 32.273 0.061 RESID 81 (M): H 8.148 8.148 7.656 0.492 RESID 82 (V): N 117.651 117.651 119.162 -1.511 RESID 82 (V): HA 3.934 3.934 3.636 0.298 RESID 82 (V): CA 66.177 66.177 66.889 -0.712 RESID 82 (V): CB 31.243 31.243 31.018 0.225 RESID 82 (V): H 8.082 8.082 7.926 0.156 RESID 83 (R): N 120.226 120.226 120.909 -0.683 RESID 83 (R): HA 3.821 3.821 4.224 -0.403 RESID 83 (R): CA 59.590 59.590 60.100 -0.510 RESID 83 (R): CB 29.982 29.982 30.128 -0.146 RESID 83 (R): H 8.086 8.086 8.683 -0.597 RESID 84 (C): N 115.892 115.892 116.110 -0.218 RESID 84 (C): HA 4.434 4.434 4.107 0.327 RESID 84 (C): CA 61.537 61.537 63.074 -1.537 RESID 84 (C): CB 27.440 27.440 27.629 -0.189 RESID 84 (C): H 7.754 7.754 8.137 -0.383 RESID 85 (M): HA 4.416 4.416 4.222 0.194 RESID 85 (M): CA 57.720 57.720 57.748 -0.028 RESID 85 (M): CB 34.275 34.275 32.974 1.301 RESID 86 (K): N 119.961 119.961 118.240 1.721 RESID 86 (K): HA 4.348 4.348 4.099 0.249 RESID 86 (K): CA 56.728 56.728 58.325 -1.597 RESID 86 (K): CB 33.369 33.369 32.497 0.872 RESID 86 (K): H 7.886 7.886 7.814 0.072 RESID 87 (D): N 121.700 121.700 119.825 1.875 RESID 87 (D): HA 4.721 4.721 4.517 0.204 RESID 87 (D): CA 54.582 54.582 55.185 -0.603 RESID 87 (D): CB 41.302 41.302 41.607 -0.305 RESID 87 (D): H 8.219 8.219 8.099 0.120 RESID 88 (D): N 121.739 121.739 121.581 0.158 RESID 88 (D): HA 4.732 4.732 4.641 0.091 RESID 88 (D): CA 54.254 54.254 55.230 -0.976 RESID 88 (D): CB 41.348 41.348 39.198 2.150 RESID 88 (D): H 8.256 8.256 8.534 -0.278 N HA C CA CB H RESID 3 (D): 3.456 0.078 ----- -0.712 0.456 0.028 RESID 4 (I): -0.374 0.072 ----- 0.478 1.175 0.043 RESID 5 (Y): -0.241 0.373 ----- -2.200 -0.431 -0.462 RESID 6 (K): 1.575 0.115 ----- 0.055 -0.101 -0.109 RESID 7 (A): -0.775 0.060 ----- -0.110 -0.296 0.253 RESID 8 (A): -1.558 0.249 ----- -0.294 0.510 -0.724 RESID 9 (V): 1.969 0.100 ----- -0.116 0.302 0.662 RESID 10 (E): 1.693 0.052 ----- -0.010 -0.314 0.338 RESID 11 (Q): -4.194 0.232 ----- -1.286 0.666 -0.731 RESID 12 (L): 0.342 0.480 ----- -1.164 1.142 -0.147 RESID 13 (T): -3.188 0.065 ----- -0.143 0.853 0.056 RESID 14 (E): 0.467 0.046 ----- -0.449 0.217 0.128 RESID 15 (E): -1.147 0.059 ----- 0.850 -0.034 0.056 RESID 16 (Q): 1.347 -0.083 ----- 0.537 0.884 0.256 RESID 17 (K): -0.395 0.203 ----- 1.350 0.135 0.478 RESID 18 (N): -0.665 0.052 ----- -0.652 -0.720 0.396 RESID 19 (E): 3.034 0.017 ----- 0.435 -0.705 -0.148 RESID 20 (F): -1.726 0.289 ----- -0.281 -0.810 -0.243 RESID 21 (K): 2.930 -0.208 ----- -1.304 -0.754 0.237 RESID 22 (A): -0.665 0.030 ----- -0.048 -0.505 -0.149 RESID 23 (A): ----- 0.045 ----- 0.329 0.578 ----- RESID 24 (F): 2.288 -0.176 ----- 1.272 1.143 0.943 RESID 25 (D): -2.051 0.055 ----- -0.926 -1.165 0.457 RESID 26 (I): 0.558 0.136 ----- -0.704 -0.086 -0.129 RESID 27 (F): 4.194 0.672 ----- -1.605 1.762 0.203 RESID 28 (V): -8.236 0.066 ----- -0.916 1.280 0.129 RESID 29 (L): 7.170 -0.190 ----- 1.079 1.136 -0.527 RESID 30 (G): 8.268 ----- ----- 0.823 ----- 0.956 RESID 31 (A): 1.193 -0.131 ----- 0.849 -0.926 0.276 RESID 32 (E): 3.005 -0.032 ----- 0.449 0.102 0.540 RESID 33 (D): -3.595 0.139 ----- -1.271 0.371 0.046 RESID 34 (G): 0.126 ----- ----- 1.388 ----- -0.962 RESID 35 (C): -4.347 0.360 ----- -0.356 1.744 -0.024 RESID 36 (I): -4.667 -0.390 ----- 1.359 1.750 0.571 RESID 37 (S): 4.534 -0.011 ----- 0.470 1.300 0.057 RESID 38 (T): -2.596 -0.234 ----- 0.015 -0.831 -0.021 RESID 39 (K): 1.863 0.056 ----- -0.292 0.047 -0.154 RESID 40 (E): 0.194 0.146 ----- 1.169 1.046 -0.045 RESID 41 (L): -1.011 0.048 ----- 0.398 1.516 0.378 RESID 42 (G): -1.559 ----- ----- 0.789 ----- -0.155 RESID 43 (K): -1.450 -0.096 ----- 1.220 0.203 -0.211 RESID 44 (V): -1.294 -0.204 ----- -0.161 0.191 -0.002 RESID 45 (M): -1.422 0.078 ----- 0.437 -0.420 0.199 RESID 46 (R): -1.385 0.471 ----- -0.025 -0.065 0.271 RESID 47 (M): 2.812 0.067 ----- 0.299 -0.245 0.065 RESID 48 (L): 0.469 0.106 ----- -0.323 -0.195 -0.240 RESID 49 (G): 1.131 ----- ----- 1.000 ----- 0.221 RESID 50 (Q): -1.462 -0.045 ----- -0.049 -0.135 -0.229 RESID 51 (N): -3.989 0.138 ----- 1.210 0.071 0.151 RESID 52 (P): ----- 0.010 ----- -0.166 -0.529 ----- RESID 53 (T): 4.820 -0.120 ----- 1.775 -1.134 1.023 RESID 54 (P): ----- -0.143 ----- 0.975 -0.017 ----- RESID 55 (E): -0.366 0.052 ----- 0.578 -0.261 -0.099 RESID 56 (E): 1.706 -0.119 ----- 0.569 1.253 -0.279 RESID 57 (L): -2.119 -0.057 ----- 0.269 1.036 0.544 RESID 58 (Q): -0.749 -0.268 ----- -0.434 0.353 -0.044 RESID 59 (E): -0.671 0.014 ----- 0.532 0.248 0.195 RESID 60 (M): -1.406 -0.208 ----- -0.106 0.775 -0.137 RESID 61 (I): -2.045 -0.200 ----- -0.956 -0.110 -0.278 RESID 62 (D): -0.532 0.015 ----- -0.176 -0.796 0.910 RESID 63 (E): -1.923 -0.055 ----- -0.021 0.429 -0.125 RESID 64 (V): -9.419 0.503 ----- -2.485 -0.266 -0.238 RESID 65 (D): 2.371 -0.171 ----- -0.393 -0.560 -0.552 RESID 66 (E): 2.943 0.144 ----- -0.152 0.892 -0.075 RESID 67 (D): -0.420 0.143 ----- -1.477 0.046 -0.321 RESID 68 (G): 1.087 ----- ----- 1.239 ----- -0.303 RESID 69 (S): 1.624 0.085 ----- 0.260 0.966 -0.769 RESID 70 (G): 5.673 ----- ----- 0.224 ----- 2.268 RESID 71 (T): -3.884 -0.173 ----- -1.574 1.443 0.148 RESID 72 (V): 4.589 0.301 ----- 1.041 1.206 0.938 RESID 73 (D): 1.993 0.126 ----- -0.556 -1.906 0.793 RESID 74 (F): -1.466 -0.434 ----- -1.488 -0.185 -0.193 RESID 75 (D): -1.147 -0.453 ----- -0.608 0.052 -0.927 RESID 76 (E): 0.789 -0.002 ----- -0.986 0.551 -0.150 RESID 77 (F): 1.211 -0.190 ----- -0.582 0.638 0.346 RESID 78 (L): -0.221 -0.370 ----- 0.067 -0.251 -0.480 RESID 79 (V): -1.463 -0.385 ----- -0.310 -0.338 -0.781 RESID 80 (M): -0.433 -0.390 ----- -0.007 1.657 -0.269 RESID 81 (M): -2.472 0.189 ----- -2.515 0.061 0.492 RESID 82 (V): -1.511 0.298 ----- -0.712 0.225 0.156 RESID 83 (R): -0.683 -0.403 ----- -0.510 -0.146 -0.597 RESID 84 (C): -0.218 0.327 ----- -1.537 -0.189 -0.383 RESID 85 (M): ----- 0.194 ----- -0.028 1.301 ----- RESID 86 (K): 1.721 0.249 ----- -1.597 0.872 0.072 RESID 87 (D): 1.875 0.204 ----- -0.603 -0.305 0.120 RESID 88 (D): 0.158 0.091 ----- -0.976 2.150 -0.278 DATA CS_STAT_INFO N RMS: 2.859 ppm Count: 82 Average Difference: -0.000 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 93 Average Difference: -0.045 +/- 0.232 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: 0.919 ppm Count: 87 Average Difference: 0.124 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 81 Average Difference: -0.275 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 82 Average Difference: -0.045 +/- 0.497 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.400 0.256 RESID 2 (D): CA 54.796 54.796 57.172 -2.376 RESID 2 (D): CB 41.624 41.624 40.928 0.696 RESID 3 (D): N 122.846 122.846 120.061 2.785 RESID 3 (D): HA 4.489 4.489 4.435 0.054 RESID 3 (D): CA 55.825 55.825 57.390 -1.565 RESID 3 (D): CB 41.421 41.421 40.352 1.069 RESID 3 (D): H 8.509 8.509 8.824 -0.315 RESID 4 (I): N 119.356 119.356 120.141 -0.785 RESID 4 (I): HA 3.916 3.916 3.759 0.157 RESID 4 (I): CA 63.695 63.695 64.542 -0.847 RESID 4 (I): CB 37.856 37.856 38.010 -0.154 RESID 4 (I): H 8.227 8.227 7.343 0.884 RESID 5 (Y): N 121.143 121.143 120.832 0.311 RESID 5 (Y): HA 4.411 4.411 3.933 0.478 RESID 5 (Y): CA 60.139 60.139 62.406 -2.267 RESID 5 (Y): CB 37.788 37.788 38.413 -0.625 RESID 5 (Y): H 7.639 7.639 8.012 -0.373 RESID 6 (K): N 120.843 120.843 119.473 1.370 RESID 6 (K): HA 3.989 3.989 3.832 0.157 RESID 6 (K): CA 59.578 59.578 59.013 0.565 RESID 6 (K): CB 32.319 32.319 32.179 0.140 RESID 6 (K): H 7.929 7.929 8.548 -0.619 RESID 7 (A): N 120.497 120.497 121.288 -0.791 RESID 7 (A): HA 4.144 4.144 4.142 0.002 RESID 7 (A): CA 54.651 54.651 54.758 -0.107 RESID 7 (A): CB 17.978 17.978 18.227 -0.249 RESID 7 (A): H 7.934 7.934 7.961 -0.027 RESID 8 (A): N 119.953 119.953 121.815 -1.862 RESID 8 (A): HA 4.182 4.182 3.930 0.252 RESID 8 (A): CA 54.675 54.675 54.783 -0.108 RESID 8 (A): CB 18.473 18.473 18.154 0.319 RESID 8 (A): H 7.479 7.479 7.915 -0.436 RESID 9 (V): N 119.227 119.227 117.488 1.739 RESID 9 (V): HA 3.561 3.561 3.428 0.133 RESID 9 (V): CA 66.248 66.248 66.662 -0.414 RESID 9 (V): CB 32.064 32.064 31.221 0.843 RESID 9 (V): H 8.030 8.030 7.462 0.568 RESID 10 (E): N 118.451 118.451 117.309 1.142 RESID 10 (E): HA 4.117 4.117 4.021 0.096 RESID 10 (E): CA 58.360 58.360 58.373 -0.014 RESID 10 (E): CB 29.549 29.549 29.483 0.066 RESID 10 (E): H 7.763 7.763 7.711 0.052 RESID 11 (Q): N 114.938 114.938 118.241 -3.303 RESID 11 (Q): HA 4.306 4.306 4.086 0.220 RESID 11 (Q): CA 55.612 55.612 57.257 -1.645 RESID 11 (Q): CB 29.388 29.388 29.248 0.140 RESID 11 (Q): H 7.405 7.405 7.750 -0.345 RESID 12 (L): N 120.828 120.828 120.149 0.679 RESID 12 (L): HA 4.531 4.531 4.108 0.423 RESID 12 (L): CA 55.320 55.320 55.645 -0.325 RESID 12 (L): CB 43.126 43.126 41.709 1.417 RESID 12 (L): H 7.385 7.385 7.497 -0.112 RESID 13 (T): N 113.928 113.928 113.064 0.864 RESID 13 (T): HA 4.445 4.445 4.361 0.084 RESID 13 (T): CA 60.804 60.804 61.377 -0.573 RESID 13 (T): CB 71.151 71.151 70.062 1.089 RESID 13 (T): H 8.930 8.930 8.069 0.861 RESID 14 (E): N 121.720 121.720 121.981 -0.261 RESID 14 (E): HA 3.988 3.988 3.946 0.042 RESID 14 (E): CA 59.958 59.958 59.513 0.445 RESID 14 (E): CB 29.275 29.275 28.969 0.306 RESID 14 (E): H 9.028 9.028 8.973 0.055 RESID 15 (E): N 117.744 117.744 119.620 -1.876 RESID 15 (E): HA 4.063 4.063 3.990 0.073 RESID 15 (E): CA 60.335 60.335 59.286 1.049 RESID 15 (E): CB 29.160 29.160 29.343 -0.183 RESID 15 (E): H 8.651 8.651 8.460 0.191 RESID 16 (Q): N 119.476 119.476 117.904 1.572 RESID 16 (Q): HA 3.812 3.812 3.946 -0.134 RESID 16 (Q): CA 59.109 59.109 58.009 1.100 RESID 16 (Q): CB 29.391 29.391 28.370 1.021 RESID 16 (Q): H 7.872 7.872 7.586 0.286 RESID 17 (K): N 118.609 118.609 119.652 -1.043 RESID 17 (K): HA 4.011 4.011 4.053 -0.042 RESID 17 (K): CA 61.873 61.873 58.856 3.017 RESID 17 (K): CB 32.149 32.149 32.015 0.134 RESID 17 (K): H 8.572 8.572 7.865 0.707 RESID 18 (N): N 117.908 117.908 118.822 -0.914 RESID 18 (N): HA 4.564 4.564 4.422 0.142 RESID 18 (N): CA 56.022 56.022 56.603 -0.581 RESID 18 (N): CB 37.884 37.884 38.399 -0.515 RESID 18 (N): H 8.581 8.581 8.200 0.381 RESID 19 (E): N 123.446 123.446 120.742 2.704 RESID 19 (E): HA 4.178 4.178 3.984 0.194 RESID 19 (E): CA 59.926 59.926 59.346 0.580 RESID 19 (E): CB 29.004 29.004 29.349 -0.345 RESID 19 (E): H 7.993 7.993 7.684 0.309 RESID 20 (F): N 117.821 117.821 118.170 -0.349 RESID 20 (F): HA 4.922 4.922 4.615 0.307 RESID 20 (F): CA 59.844 59.844 58.780 1.064 RESID 20 (F): CB 37.902 37.902 38.023 -0.121 RESID 20 (F): H 8.528 8.528 7.435 1.093 RESID 21 (K): N 122.656 122.656 121.470 1.186 RESID 21 (K): HA 4.029 4.029 4.175 -0.146 RESID 21 (K): CA 58.695 58.695 60.108 -1.413 RESID 21 (K): CB 31.651 31.651 32.472 -0.821 RESID 21 (K): H 8.929 8.929 8.349 0.580 RESID 22 (A): N 121.479 121.479 120.868 0.611 RESID 22 (A): HA 4.206 4.206 4.217 -0.011 RESID 22 (A): CA 55.100 55.100 55.001 0.099 RESID 22 (A): CB 17.866 17.866 18.372 -0.506 RESID 22 (A): H 7.799 7.799 7.833 -0.034 RESID 23 (A): HA 4.083 4.083 4.171 -0.088 RESID 23 (A): CA 55.161 55.161 54.950 0.210 RESID 23 (A): CB 18.997 18.997 18.517 0.480 RESID 24 (F): N 121.493 121.493 119.101 2.392 RESID 24 (F): HA 3.473 3.473 3.834 -0.361 RESID 24 (F): CA 62.426 62.426 61.765 0.661 RESID 24 (F): CB 39.779 39.779 39.156 0.623 RESID 24 (F): H 9.053 9.053 8.693 0.360 RESID 25 (D): N 116.518 116.518 119.076 -2.558 RESID 25 (D): HA 4.229 4.229 4.515 -0.286 RESID 25 (D): CA 57.025 57.025 57.485 -0.460 RESID 25 (D): CB 39.863 39.863 40.685 -0.822 RESID 25 (D): H 8.512 8.512 8.246 0.266 RESID 26 (I): N 119.213 119.213 114.136 5.077 RESID 26 (I): HA 3.785 3.785 4.064 -0.279 RESID 26 (I): CA 63.688 63.688 63.066 0.622 RESID 26 (I): CB 37.954 37.954 38.082 -0.128 RESID 26 (I): H 7.221 7.221 7.504 -0.283 RESID 27 (F): N 123.265 123.265 122.611 0.654 RESID 27 (F): HA 4.738 4.738 4.095 0.643 RESID 27 (F): CA 60.009 60.009 61.730 -1.721 RESID 27 (F): CB 40.310 40.310 39.161 1.149 RESID 27 (F): H 8.287 8.287 8.077 0.210 RESID 28 (V): N 106.013 106.013 116.143 -10.130 RESID 28 (V): HA 3.973 3.973 4.151 -0.178 RESID 28 (V): CA 61.298 61.298 62.666 -1.369 RESID 28 (V): CB 31.579 31.579 29.716 1.863 RESID 28 (V): H 7.544 7.544 7.515 0.029 RESID 29 (L): N 125.830 125.830 120.777 5.053 RESID 29 (L): HA 4.076 4.076 4.128 -0.052 RESID 29 (L): CA 57.516 57.516 57.429 0.087 RESID 29 (L): CB 41.577 41.577 40.707 0.870 RESID 29 (L): H 7.240 7.240 7.541 -0.301 RESID 30 (G): N 112.625 112.625 103.969 8.656 RESID 30 (G): CA 45.409 45.409 44.363 1.046 RESID 30 (G): H 8.879 8.879 8.270 0.609 RESID 31 (A): N 124.424 124.424 123.828 0.596 RESID 31 (A): HA 4.451 4.451 4.627 -0.176 RESID 31 (A): CA 52.173 52.173 51.002 1.171 RESID 31 (A): CB 19.857 19.857 19.432 0.425 RESID 31 (A): H 8.077 8.077 7.978 0.099 RESID 32 (E): N 125.293 125.293 123.787 1.506 RESID 32 (E): HA 4.086 4.086 4.113 -0.027 RESID 32 (E): CA 59.108 59.108 58.600 0.508 RESID 32 (E): CB 29.826 29.826 29.650 0.176 RESID 32 (E): H 9.216 9.216 8.922 0.294 RESID 33 (D): N 115.502 115.502 117.807 -2.305 RESID 33 (D): HA 4.709 4.709 4.616 0.093 RESID 33 (D): CA 52.992 52.992 54.555 -1.563 RESID 33 (D): CB 41.078 41.078 40.885 0.194 RESID 33 (D): H 8.177 8.177 8.152 0.025 RESID 34 (G): N 105.896 105.896 108.064 -2.168 RESID 34 (G): CA 46.638 46.638 45.649 0.989 RESID 34 (G): H 7.588 7.588 7.920 -0.332 RESID 35 (C): N 114.179 114.179 117.741 -3.562 RESID 35 (C): HA 4.989 4.989 4.710 0.279 RESID 35 (C): CA 57.668 57.668 56.873 0.795 RESID 35 (C): CB 31.737 31.737 31.372 0.365 RESID 35 (C): H 7.438 7.438 7.460 -0.022 RESID 36 (I): N 119.578 119.578 124.485 -4.907 RESID 36 (I): HA 3.706 3.706 4.146 -0.440 RESID 36 (I): CA 62.762 62.762 60.045 2.717 RESID 36 (I): CB 39.786 39.786 36.002 3.784 RESID 36 (I): H 8.847 8.847 8.151 0.696 RESID 37 (S): N 126.282 126.282 121.968 4.314 RESID 37 (S): HA 5.059 5.059 4.991 0.068 RESID 37 (S): CA 57.226 57.226 56.837 0.389 RESID 37 (S): CB 66.983 66.983 66.567 0.417 RESID 37 (S): H 9.462 9.462 8.492 0.970 RESID 38 (T): N 112.015 112.015 116.347 -4.332 RESID 38 (T): HA 3.730 3.730 3.957 -0.227 RESID 38 (T): CA 66.443 66.443 66.157 0.286 RESID 38 (T): CB 67.740 67.740 68.640 -0.900 RESID 38 (T): H 8.796 8.796 9.004 -0.208 RESID 39 (K): N 123.244 123.244 122.436 0.808 RESID 39 (K): HA 4.060 4.060 3.986 0.074 RESID 39 (K): CA 59.557 59.557 59.913 -0.356 RESID 39 (K): CB 32.240 32.240 32.006 0.234 RESID 39 (K): H 8.050 8.050 8.110 -0.060 RESID 40 (E): N 119.359 119.359 119.207 0.152 RESID 40 (E): HA 4.198 4.198 4.109 0.089 RESID 40 (E): CA 60.766 60.766 59.181 1.585 RESID 40 (E): CB 29.914 29.914 29.490 0.424 RESID 40 (E): H 7.750 7.750 7.725 0.025 RESID 41 (L): N 119.256 119.256 120.037 -0.781 RESID 41 (L): HA 4.198 4.198 4.163 0.035 RESID 41 (L): CA 57.884 57.884 57.604 0.280 RESID 41 (L): CB 42.578 42.578 41.167 1.411 RESID 41 (L): H 8.349 8.349 8.424 -0.075 RESID 42 (G): N 106.053 106.053 106.207 -0.154 RESID 42 (G): CA 48.140 48.140 47.042 1.098 RESID 42 (G): H 8.503 8.503 8.225 0.278 RESID 43 (K): N 120.946 120.946 122.924 -1.978 RESID 43 (K): HA 4.007 4.007 4.125 -0.118 RESID 43 (K): CA 59.961 59.961 58.456 1.505 RESID 43 (K): CB 32.374 32.374 32.222 0.152 RESID 43 (K): H 7.319 7.319 7.549 -0.230 RESID 44 (V): N 119.639 119.639 120.843 -1.204 RESID 44 (V): HA 3.595 3.595 3.667 -0.072 RESID 44 (V): CA 66.306 66.306 66.291 0.015 RESID 44 (V): CB 31.792 31.792 31.348 0.444 RESID 44 (V): H 7.570 7.570 7.677 -0.107 RESID 45 (M): N 116.846 116.846 117.879 -1.033 RESID 45 (M): HA 4.186 4.186 4.088 0.098 RESID 45 (M): CA 58.345 58.345 58.158 0.187 RESID 45 (M): CB 31.125 31.125 31.372 -0.247 RESID 45 (M): H 8.438 8.438 8.303 0.135 RESID 46 (R): N 118.762 118.762 119.617 -0.855 RESID 46 (R): HA 4.652 4.652 4.263 0.389 RESID 46 (R): CA 59.351 59.351 59.131 0.220 RESID 46 (R): CB 30.055 30.055 30.045 0.010 RESID 46 (R): H 8.114 8.114 7.742 0.372 RESID 47 (M): N 122.339 122.339 120.702 1.637 RESID 47 (M): HA 4.225 4.225 4.161 0.064 RESID 47 (M): CA 59.117 59.117 58.620 0.497 RESID 47 (M): CB 32.404 32.404 32.608 -0.204 RESID 47 (M): H 7.889 7.889 7.662 0.227 RESID 48 (L): N 117.654 117.654 116.931 0.723 RESID 48 (L): HA 4.408 4.408 4.290 0.118 RESID 48 (L): CA 54.657 54.657 55.103 -0.446 RESID 48 (L): CB 41.779 41.779 42.158 -0.379 RESID 48 (L): H 7.516 7.516 7.696 -0.180 RESID 49 (G): N 107.494 107.494 105.898 1.596 RESID 49 (G): CA 45.899 45.899 44.745 1.154 RESID 49 (G): H 7.875 7.875 7.651 0.224 RESID 50 (Q): N 118.165 118.165 120.113 -1.948 RESID 50 (Q): HA 4.504 4.504 4.575 -0.071 RESID 50 (Q): CA 54.062 54.062 53.851 0.211 RESID 50 (Q): CB 31.096 31.096 30.614 0.482 RESID 50 (Q): H 8.025 8.025 8.312 -0.287 RESID 51 (N): N 116.752 116.752 118.509 -1.757 RESID 51 (N): HA 5.156 5.156 5.037 0.119 RESID 51 (N): CA 51.184 51.184 50.439 0.745 RESID 51 (N): CB 39.252 39.252 38.228 1.024 RESID 51 (N): H 8.706 8.706 8.577 0.129 RESID 52 (P): HA 4.771 4.771 4.728 0.043 RESID 52 (P): CA 62.223 62.223 62.748 -0.525 RESID 52 (P): CB 32.016 32.016 32.664 -0.648 RESID 53 (T): N 114.441 114.441 108.266 6.175 RESID 53 (T): HA 4.623 4.623 4.746 -0.123 RESID 53 (T): CA 60.314 60.314 58.364 1.950 RESID 53 (T): CB 68.422 68.422 70.432 -2.010 RESID 53 (T): H 8.899 8.899 8.228 0.671 RESID 54 (P): HA 4.181 4.181 4.240 -0.059 RESID 54 (P): CA 66.187 66.187 65.162 1.026 RESID 54 (P): CB 31.768 31.768 31.836 -0.068 RESID 55 (E): N 117.303 117.303 117.946 -0.643 RESID 55 (E): HA 4.025 4.025 4.034 -0.009 RESID 55 (E): CA 60.510 60.510 60.233 0.277 RESID 55 (E): CB 28.766 28.766 29.112 -0.346 RESID 55 (E): H 8.751 8.751 9.000 -0.249 RESID 56 (E): N 121.627 121.627 119.029 2.598 RESID 56 (E): HA 3.997 3.997 4.129 -0.132 RESID 56 (E): CA 59.200 59.200 58.566 0.634 RESID 56 (E): CB 30.049 30.049 29.181 0.868 RESID 56 (E): H 7.813 7.813 8.129 -0.316 RESID 57 (L): N 118.921 118.921 121.538 -2.617 RESID 57 (L): HA 4.032 4.032 4.015 0.017 RESID 57 (L): CA 57.774 57.774 57.786 -0.012 RESID 57 (L): CB 42.648 42.648 41.749 0.899 RESID 57 (L): H 8.143 8.143 7.745 0.398 RESID 58 (Q): N 117.966 117.966 119.038 -1.072 RESID 58 (Q): HA 3.706 3.706 3.927 -0.221 RESID 58 (Q): CA 58.237 58.237 59.069 -0.832 RESID 58 (Q): CB 28.483 28.483 28.274 0.209 RESID 58 (Q): H 8.001 8.001 8.209 -0.208 RESID 59 (E): N 119.177 119.177 120.230 -1.053 RESID 59 (E): HA 4.041 4.041 4.022 0.019 RESID 59 (E): CA 59.638 59.638 59.129 0.509 RESID 59 (E): CB 29.430 29.430 29.454 -0.024 RESID 59 (E): H 7.935 7.935 7.676 0.259 RESID 60 (M): N 117.654 117.654 119.909 -2.255 RESID 60 (M): HA 3.936 3.936 4.111 -0.175 RESID 60 (M): CA 59.488 59.488 59.320 0.168 RESID 60 (M): CB 33.570 33.570 32.770 0.800 RESID 60 (M): H 7.640 7.640 7.691 -0.051 RESID 61 (I): N 118.132 118.132 119.195 -1.063 RESID 61 (I): HA 3.355 3.355 3.559 -0.204 RESID 61 (I): CA 64.391 64.391 65.361 -0.970 RESID 61 (I): CB 37.439 37.439 37.549 -0.110 RESID 61 (I): H 7.334 7.334 7.729 -0.395 RESID 62 (D): N 119.480 119.480 120.336 -0.856 RESID 62 (D): HA 4.274 4.274 4.268 0.006 RESID 62 (D): CA 57.424 57.424 57.306 0.118 RESID 62 (D): CB 40.307 40.307 40.770 -0.463 RESID 62 (D): H 8.754 8.754 8.007 0.747 RESID 63 (E): N 116.032 116.032 117.751 -1.719 RESID 63 (E): HA 4.031 4.031 4.089 -0.058 RESID 63 (E): CA 58.818 58.818 58.783 0.035 RESID 63 (E): CB 30.459 30.459 30.044 0.415 RESID 63 (E): H 7.588 7.588 7.876 -0.288 RESID 64 (V): N 107.386 107.386 110.555 -3.169 RESID 64 (V): HA 4.526 4.526 4.109 0.417 RESID 64 (V): CA 60.594 60.594 62.770 -2.176 RESID 64 (V): CB 32.361 32.361 32.144 0.217 RESID 64 (V): H 7.222 7.222 7.340 -0.118 RESID 65 (D): N 121.993 121.993 121.287 0.706 RESID 65 (D): HA 4.660 4.660 4.554 0.106 RESID 65 (D): CA 53.470 53.470 54.027 -0.557 RESID 65 (D): CB 40.397 40.397 41.355 -0.959 RESID 65 (D): H 7.576 7.576 8.223 -0.647 RESID 66 (E): N 128.234 128.234 125.080 3.154 RESID 66 (E): HA 4.180 4.180 4.029 0.151 RESID 66 (E): CA 58.471 58.471 58.822 -0.351 RESID 66 (E): CB 30.870 30.870 29.859 1.011 RESID 66 (E): H 8.586 8.586 8.630 -0.044 RESID 67 (D): N 114.535 114.535 115.635 -1.100 RESID 67 (D): HA 4.722 4.722 4.537 0.185 RESID 67 (D): CA 52.428 52.428 54.162 -1.734 RESID 67 (D): CB 40.337 40.337 40.539 -0.202 RESID 67 (D): H 7.969 7.969 7.901 0.068 RESID 68 (G): N 108.961 108.961 106.638 2.323 RESID 68 (G): CA 47.178 47.178 45.906 1.272 RESID 68 (G): H 7.766 7.766 7.635 0.131 RESID 69 (S): N 116.683 116.683 116.504 0.179 RESID 69 (S): HA 4.234 4.234 4.222 0.012 RESID 69 (S): CA 60.271 60.271 59.928 0.343 RESID 69 (S): CB 64.864 64.864 63.805 1.059 RESID 69 (S): H 8.469 8.469 9.064 -0.595 RESID 70 (G): N 116.564 116.564 111.479 5.085 RESID 70 (G): CA 45.694 45.694 45.703 -0.009 RESID 70 (G): H 10.834 10.834 8.874 1.960 RESID 71 (T): N 107.543 107.543 110.729 -3.186 RESID 71 (T): HA 4.891 4.891 5.399 -0.508 RESID 71 (T): CA 58.480 58.480 59.553 -1.073 RESID 71 (T): CB 73.920 73.920 72.762 1.158 RESID 71 (T): H 7.651 7.651 7.576 0.075 RESID 72 (V): N 126.890 126.890 123.457 3.433 RESID 72 (V): HA 5.068 5.068 4.906 0.162 RESID 72 (V): CA 61.691 61.691 60.721 0.970 RESID 72 (V): CB 33.970 33.970 34.188 -0.218 RESID 72 (V): H 9.698 9.698 8.412 1.286 RESID 73 (D): N 129.120 129.120 125.920 3.200 RESID 73 (D): HA 5.154 5.154 4.924 0.230 RESID 73 (D): CA 52.448 52.448 52.460 -0.012 RESID 73 (D): CB 41.552 41.552 41.928 -0.376 RESID 73 (D): H 8.807 8.807 8.058 0.749 RESID 74 (F): N 118.110 118.110 118.192 -0.082 RESID 74 (F): HA 3.333 3.333 4.006 -0.673 RESID 74 (F): CA 61.653 61.653 63.175 -1.522 RESID 74 (F): CB 38.540 38.540 38.824 -0.284 RESID 74 (F): H 8.511 8.511 8.693 -0.182 RESID 75 (D): N 117.145 117.145 118.748 -1.603 RESID 75 (D): HA 3.981 3.981 4.452 -0.471 RESID 75 (D): CA 58.004 58.004 57.786 0.218 RESID 75 (D): CB 40.342 40.342 40.059 0.283 RESID 75 (D): H 7.601 7.601 8.664 -1.063 RESID 76 (E): N 120.605 120.605 120.403 0.202 RESID 76 (E): HA 4.050 4.050 4.038 0.012 RESID 76 (E): CA 58.330 58.330 59.166 -0.836 RESID 76 (E): CB 30.095 30.095 29.757 0.338 RESID 76 (E): H 8.235 8.235 9.520 -1.285 RESID 77 (F): N 123.122 123.122 122.259 0.863 RESID 77 (F): HA 3.975 3.975 4.157 -0.182 RESID 77 (F): CA 60.508 60.508 60.647 -0.139 RESID 77 (F): CB 39.563 39.563 39.027 0.536 RESID 77 (F): H 8.983 8.983 8.668 0.315 RESID 78 (L): N 118.537 118.537 119.056 -0.519 RESID 78 (L): HA 3.289 3.289 3.313 -0.024 RESID 78 (L): CA 58.109 58.109 57.375 0.734 RESID 78 (L): CB 41.480 41.480 40.412 1.068 RESID 78 (L): H 7.842 7.842 8.104 -0.262 RESID 79 (V): N 117.650 117.650 119.843 -2.193 RESID 79 (V): HA 3.271 3.271 3.620 -0.349 RESID 79 (V): CA 66.435 66.435 66.861 -0.426 RESID 79 (V): CB 31.014 31.014 31.793 -0.779 RESID 79 (V): H 6.834 6.834 7.623 -0.789 RESID 80 (M): N 120.117 120.117 119.754 0.363 RESID 80 (M): HA 3.550 3.550 4.163 -0.613 RESID 80 (M): CA 59.506 59.506 57.816 1.690 RESID 80 (M): CB 34.002 34.002 32.321 1.681 RESID 80 (M): H 7.990 7.990 8.217 -0.227 RESID 81 (M): N 116.622 116.622 120.156 -3.534 RESID 81 (M): HA 4.074 4.074 4.070 0.004 RESID 81 (M): CA 56.657 56.657 58.152 -1.495 RESID 81 (M): CB 32.334 32.334 31.712 0.622 RESID 81 (M): H 8.148 8.148 8.016 0.132 RESID 82 (V): N 117.651 117.651 118.835 -1.184 RESID 82 (V): HA 3.934 3.934 3.459 0.475 RESID 82 (V): CA 66.177 66.177 65.957 0.220 RESID 82 (V): CB 31.243 31.243 31.478 -0.235 RESID 82 (V): H 8.082 8.082 8.282 -0.200 RESID 83 (R): N 120.226 120.226 120.374 -0.148 RESID 83 (R): HA 3.821 3.821 4.150 -0.329 RESID 83 (R): CA 59.590 59.590 59.750 -0.160 RESID 83 (R): CB 29.982 29.982 29.983 -0.001 RESID 83 (R): H 8.086 8.086 7.916 0.170 RESID 84 (C): N 115.892 115.892 116.628 -0.736 RESID 84 (C): HA 4.434 4.434 4.401 0.033 RESID 84 (C): CA 61.537 61.537 63.303 -1.766 RESID 84 (C): CB 27.440 27.440 27.683 -0.243 RESID 84 (C): H 7.754 7.754 8.099 -0.345 RESID 85 (M): HA 4.416 4.416 4.210 0.206 RESID 85 (M): CA 57.720 57.720 57.404 0.316 RESID 85 (M): CB 34.275 34.275 32.323 1.952 RESID 86 (K): N 119.961 119.961 117.139 2.822 RESID 86 (K): HA 4.348 4.348 4.182 0.166 RESID 86 (K): CA 56.728 56.728 57.044 -0.315 RESID 86 (K): CB 33.369 33.369 32.664 0.705 RESID 86 (K): H 7.886 7.886 7.521 0.365 RESID 87 (D): N 121.700 121.700 121.142 0.558 RESID 87 (D): HA 4.721 4.721 4.589 0.132 RESID 87 (D): CA 54.582 54.582 55.269 -0.687 RESID 87 (D): CB 41.302 41.302 41.244 0.058 RESID 87 (D): H 8.219 8.219 7.744 0.475 RESID 88 (D): N 121.739 121.739 121.727 0.012 RESID 88 (D): HA 4.732 4.732 4.771 -0.039 RESID 88 (D): CA 54.254 54.254 53.611 0.643 RESID 88 (D): CB 41.348 41.348 40.364 0.985 RESID 88 (D): H 8.256 8.256 8.676 -0.420 N HA C CA CB H RESID 3 (D): 2.785 0.054 ----- -1.565 1.069 -0.315 RESID 4 (I): -0.785 0.157 ----- -0.847 -0.154 0.884 RESID 5 (Y): 0.311 0.478 ----- -2.267 -0.625 -0.373 RESID 6 (K): 1.370 0.157 ----- 0.565 0.140 -0.619 RESID 7 (A): -0.791 0.002 ----- -0.107 -0.249 -0.027 RESID 8 (A): -1.862 0.252 ----- -0.108 0.319 -0.436 RESID 9 (V): 1.739 0.133 ----- -0.414 0.843 0.568 RESID 10 (E): 1.142 0.096 ----- -0.014 0.066 0.052 RESID 11 (Q): -3.303 0.220 ----- -1.645 0.140 -0.345 RESID 12 (L): 0.679 0.423 ----- -0.325 1.417 -0.112 RESID 13 (T): 0.864 0.084 ----- -0.573 1.089 0.861 RESID 14 (E): -0.261 0.042 ----- 0.445 0.306 0.055 RESID 15 (E): -1.876 0.073 ----- 1.049 -0.183 0.191 RESID 16 (Q): 1.572 -0.134 ----- 1.100 1.021 0.286 RESID 17 (K): -1.043 -0.042 ----- 3.017 0.134 0.707 RESID 18 (N): -0.914 0.142 ----- -0.581 -0.515 0.381 RESID 19 (E): 2.704 0.194 ----- 0.580 -0.345 0.309 RESID 20 (F): -0.349 0.307 ----- 1.064 -0.121 1.093 RESID 21 (K): 1.186 -0.146 ----- -1.413 -0.821 0.580 RESID 22 (A): 0.611 -0.011 ----- 0.099 -0.506 -0.034 RESID 23 (A): ----- -0.088 ----- 0.210 0.480 ----- RESID 24 (F): 2.392 -0.361 ----- 0.661 0.623 0.360 RESID 25 (D): -2.558 -0.286 ----- -0.460 -0.822 0.266 RESID 26 (I): 5.077 -0.279 ----- 0.622 -0.128 -0.283 RESID 27 (F): 0.654 0.643 ----- -1.721 1.149 0.210 RESID 28 (V): -10.130 -0.178 ----- -1.369 1.863 0.029 RESID 29 (L): 5.053 -0.052 ----- 0.087 0.870 -0.301 RESID 30 (G): 8.656 ----- ----- 1.046 ----- 0.609 RESID 31 (A): 0.596 -0.176 ----- 1.171 0.425 0.099 RESID 32 (E): 1.506 -0.027 ----- 0.508 0.176 0.294 RESID 33 (D): -2.305 0.093 ----- -1.563 0.194 0.025 RESID 34 (G): -2.168 ----- ----- 0.989 ----- -0.332 RESID 35 (C): -3.562 0.279 ----- 0.795 0.365 -0.022 RESID 36 (I): -4.907 -0.440 ----- 2.717 3.784 0.696 RESID 37 (S): 4.314 0.068 ----- 0.389 0.417 0.970 RESID 38 (T): -4.332 -0.227 ----- 0.286 -0.900 -0.208 RESID 39 (K): 0.808 0.074 ----- -0.356 0.234 -0.060 RESID 40 (E): 0.152 0.089 ----- 1.585 0.424 0.025 RESID 41 (L): -0.781 0.035 ----- 0.280 1.411 -0.075 RESID 42 (G): -0.154 ----- ----- 1.098 ----- 0.278 RESID 43 (K): -1.978 -0.118 ----- 1.505 0.152 -0.230 RESID 44 (V): -1.204 -0.072 ----- 0.015 0.444 -0.107 RESID 45 (M): -1.033 0.098 ----- 0.187 -0.247 0.135 RESID 46 (R): -0.855 0.389 ----- 0.220 0.010 0.372 RESID 47 (M): 1.637 0.064 ----- 0.497 -0.204 0.227 RESID 48 (L): 0.723 0.118 ----- -0.446 -0.379 -0.180 RESID 49 (G): 1.596 ----- ----- 1.154 ----- 0.224 RESID 50 (Q): -1.948 -0.071 ----- 0.211 0.482 -0.287 RESID 51 (N): -1.757 0.119 ----- 0.745 1.024 0.129 RESID 52 (P): ----- 0.043 ----- -0.525 -0.648 ----- RESID 53 (T): 6.175 -0.123 ----- 1.950 -2.010 0.671 RESID 54 (P): ----- -0.059 ----- 1.026 -0.068 ----- RESID 55 (E): -0.643 -0.009 ----- 0.277 -0.346 -0.249 RESID 56 (E): 2.598 -0.132 ----- 0.634 0.868 -0.316 RESID 57 (L): -2.617 0.017 ----- -0.012 0.899 0.398 RESID 58 (Q): -1.072 -0.221 ----- -0.832 0.209 -0.208 RESID 59 (E): -1.053 0.019 ----- 0.509 -0.024 0.259 RESID 60 (M): -2.255 -0.175 ----- 0.168 0.800 -0.051 RESID 61 (I): -1.063 -0.204 ----- -0.970 -0.110 -0.395 RESID 62 (D): -0.856 0.006 ----- 0.118 -0.463 0.747 RESID 63 (E): -1.719 -0.058 ----- 0.035 0.415 -0.288 RESID 64 (V): -3.169 0.417 ----- -2.176 0.217 -0.118 RESID 65 (D): 0.706 0.106 ----- -0.557 -0.959 -0.647 RESID 66 (E): 3.154 0.151 ----- -0.351 1.011 -0.044 RESID 67 (D): -1.100 0.185 ----- -1.734 -0.202 0.068 RESID 68 (G): 2.323 ----- ----- 1.272 ----- 0.131 RESID 69 (S): 0.179 0.012 ----- 0.343 1.059 -0.595 RESID 70 (G): 5.085 ----- ----- -0.009 ----- 1.960 RESID 71 (T): -3.186 -0.508 ----- -1.073 1.158 0.075 RESID 72 (V): 3.433 0.162 ----- 0.970 -0.218 1.286 RESID 73 (D): 3.200 0.230 ----- -0.012 -0.376 0.749 RESID 74 (F): -0.082 -0.673 ----- -1.522 -0.284 -0.182 RESID 75 (D): -1.603 -0.471 ----- 0.218 0.283 -1.063 RESID 76 (E): 0.202 0.012 ----- -0.836 0.338 -1.285 RESID 77 (F): 0.863 -0.182 ----- -0.139 0.536 0.315 RESID 78 (L): -0.519 -0.024 ----- 0.734 1.068 -0.262 RESID 79 (V): -2.193 -0.349 ----- -0.426 -0.779 -0.789 RESID 80 (M): 0.363 -0.613 ----- 1.690 1.681 -0.227 RESID 81 (M): -3.534 0.004 ----- -1.495 0.622 0.132 RESID 82 (V): -1.184 0.475 ----- 0.220 -0.235 -0.200 RESID 83 (R): -0.148 -0.329 ----- -0.160 -0.001 0.170 RESID 84 (C): -0.736 0.033 ----- -1.766 -0.243 -0.345 RESID 85 (M): ----- 0.206 ----- 0.316 1.952 ----- RESID 86 (K): 2.822 0.166 ----- -0.315 0.705 0.365 RESID 87 (D): 0.558 0.132 ----- -0.687 0.058 0.475 RESID 88 (D): 0.012 -0.039 ----- 0.643 0.985 -0.420 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 82 Average Difference: -0.003 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 93 Average Difference: -0.027 +/- 0.243 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: 1.043 ppm Count: 87 Average Difference: -0.026 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 81 Average Difference: -0.290 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 82 Average Difference: -0.082 +/- 0.504 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.867 -0.211 RESID 2 (D): CA 54.796 54.796 55.436 -0.640 RESID 2 (D): CB 41.624 41.624 41.733 -0.110 RESID 3 (D): N 122.846 122.846 121.862 0.984 RESID 3 (D): HA 4.489 4.489 4.557 -0.068 RESID 3 (D): CA 55.825 55.825 56.526 -0.701 RESID 3 (D): CB 41.421 41.421 40.310 1.111 RESID 3 (D): H 8.509 8.509 8.590 -0.081 RESID 4 (I): N 119.356 119.356 120.437 -1.081 RESID 4 (I): HA 3.916 3.916 3.815 0.101 RESID 4 (I): CA 63.695 63.695 63.701 -0.006 RESID 4 (I): CB 37.856 37.856 36.621 1.235 RESID 4 (I): H 8.227 8.227 8.122 0.105 RESID 5 (Y): N 121.143 121.143 119.409 1.734 RESID 5 (Y): HA 4.411 4.411 4.056 0.355 RESID 5 (Y): CA 60.139 60.139 62.190 -2.051 RESID 5 (Y): CB 37.788 37.788 37.694 0.094 RESID 5 (Y): H 7.639 7.639 8.007 -0.368 RESID 6 (K): N 120.843 120.843 119.953 0.890 RESID 6 (K): HA 3.989 3.989 3.862 0.127 RESID 6 (K): CA 59.578 59.578 59.565 0.014 RESID 6 (K): CB 32.319 32.319 32.416 -0.097 RESID 6 (K): H 7.929 7.929 8.035 -0.106 RESID 7 (A): N 120.497 120.497 120.952 -0.455 RESID 7 (A): HA 4.144 4.144 4.115 0.029 RESID 7 (A): CA 54.651 54.651 54.890 -0.239 RESID 7 (A): CB 17.978 17.978 18.085 -0.107 RESID 7 (A): H 7.934 7.934 8.086 -0.152 RESID 8 (A): N 119.953 119.953 121.875 -1.922 RESID 8 (A): HA 4.182 4.182 3.964 0.218 RESID 8 (A): CA 54.675 54.675 54.939 -0.264 RESID 8 (A): CB 18.473 18.473 18.265 0.208 RESID 8 (A): H 7.479 7.479 8.003 -0.524 RESID 9 (V): N 119.227 119.227 118.441 0.786 RESID 9 (V): HA 3.561 3.561 3.659 -0.098 RESID 9 (V): CA 66.248 66.248 66.612 -0.364 RESID 9 (V): CB 32.064 32.064 31.669 0.395 RESID 9 (V): H 8.030 8.030 8.002 0.028 RESID 10 (E): N 118.451 118.451 115.674 2.777 RESID 10 (E): HA 4.117 4.117 4.156 -0.039 RESID 10 (E): CA 58.360 58.360 57.998 0.362 RESID 10 (E): CB 29.549 29.549 29.878 -0.329 RESID 10 (E): H 7.763 7.763 7.780 -0.017 RESID 11 (Q): N 114.938 114.938 118.454 -3.516 RESID 11 (Q): HA 4.306 4.306 4.142 0.164 RESID 11 (Q): CA 55.612 55.612 57.114 -1.502 RESID 11 (Q): CB 29.388 29.388 29.343 0.045 RESID 11 (Q): H 7.405 7.405 8.021 -0.616 RESID 12 (L): N 120.828 120.828 120.287 0.541 RESID 12 (L): HA 4.531 4.531 4.204 0.327 RESID 12 (L): CA 55.320 55.320 55.487 -0.167 RESID 12 (L): CB 43.126 43.126 42.552 0.574 RESID 12 (L): H 7.385 7.385 7.669 -0.284 RESID 13 (T): N 113.928 113.928 112.554 1.374 RESID 13 (T): HA 4.445 4.445 4.276 0.169 RESID 13 (T): CA 60.804 60.804 61.185 -0.381 RESID 13 (T): CB 71.151 71.151 70.419 0.732 RESID 13 (T): H 8.930 8.930 8.110 0.820 RESID 14 (E): N 121.720 121.720 121.483 0.237 RESID 14 (E): HA 3.988 3.988 3.997 -0.009 RESID 14 (E): CA 59.958 59.958 60.263 -0.305 RESID 14 (E): CB 29.275 29.275 29.116 0.159 RESID 14 (E): H 9.028 9.028 8.942 0.086 RESID 15 (E): N 117.744 117.744 119.616 -1.872 RESID 15 (E): HA 4.063 4.063 3.942 0.121 RESID 15 (E): CA 60.335 60.335 59.577 0.758 RESID 15 (E): CB 29.160 29.160 29.198 -0.038 RESID 15 (E): H 8.651 8.651 8.592 0.059 RESID 16 (Q): N 119.476 119.476 118.724 0.752 RESID 16 (Q): HA 3.812 3.812 3.726 0.086 RESID 16 (Q): CA 59.109 59.109 58.393 0.716 RESID 16 (Q): CB 29.391 29.391 28.265 1.126 RESID 16 (Q): H 7.872 7.872 7.663 0.209 RESID 17 (K): N 118.609 118.609 119.681 -1.072 RESID 17 (K): HA 4.011 4.011 4.218 -0.207 RESID 17 (K): CA 61.873 61.873 59.068 2.805 RESID 17 (K): CB 32.149 32.149 32.120 0.028 RESID 17 (K): H 8.572 8.572 8.027 0.545 RESID 18 (N): N 117.908 117.908 118.474 -0.566 RESID 18 (N): HA 4.564 4.564 4.515 0.049 RESID 18 (N): CA 56.022 56.022 56.346 -0.324 RESID 18 (N): CB 37.884 37.884 38.410 -0.526 RESID 18 (N): H 8.581 8.581 8.393 0.188 RESID 19 (E): N 123.446 123.446 120.061 3.385 RESID 19 (E): HA 4.178 4.178 3.996 0.182 RESID 19 (E): CA 59.926 59.926 59.323 0.603 RESID 19 (E): CB 29.004 29.004 28.976 0.028 RESID 19 (E): H 7.993 7.993 8.082 -0.090 RESID 20 (F): N 117.821 117.821 118.462 -0.641 RESID 20 (F): HA 4.922 4.922 4.624 0.298 RESID 20 (F): CA 59.844 59.844 59.837 0.007 RESID 20 (F): CB 37.902 37.902 38.329 -0.427 RESID 20 (F): H 8.528 8.528 7.524 1.004 RESID 21 (K): N 122.656 122.656 121.153 1.503 RESID 21 (K): HA 4.029 4.029 4.227 -0.198 RESID 21 (K): CA 58.695 58.695 59.955 -1.260 RESID 21 (K): CB 31.651 31.651 32.572 -0.921 RESID 21 (K): H 8.929 8.929 8.738 0.191 RESID 22 (A): N 121.479 121.479 121.095 0.384 RESID 22 (A): HA 4.206 4.206 4.183 0.023 RESID 22 (A): CA 55.100 55.100 55.020 0.080 RESID 22 (A): CB 17.866 17.866 18.326 -0.460 RESID 22 (A): H 7.799 7.799 8.257 -0.458 RESID 23 (A): HA 4.083 4.083 4.129 -0.046 RESID 23 (A): CA 55.161 55.161 54.968 0.193 RESID 23 (A): CB 18.997 18.997 18.523 0.474 RESID 24 (F): N 121.493 121.493 119.163 2.330 RESID 24 (F): HA 3.473 3.473 3.788 -0.315 RESID 24 (F): CA 62.426 62.426 61.434 0.992 RESID 24 (F): CB 39.779 39.779 38.919 0.860 RESID 24 (F): H 9.053 9.053 8.293 0.760 RESID 25 (D): N 116.518 116.518 119.436 -2.918 RESID 25 (D): HA 4.229 4.229 4.248 -0.019 RESID 25 (D): CA 57.025 57.025 57.333 -0.307 RESID 25 (D): CB 39.863 39.863 40.349 -0.486 RESID 25 (D): H 8.512 8.512 8.193 0.319 RESID 26 (I): N 119.213 119.213 118.781 0.432 RESID 26 (I): HA 3.785 3.785 3.664 0.121 RESID 26 (I): CA 63.688 63.688 64.436 -0.748 RESID 26 (I): CB 37.954 37.954 38.071 -0.117 RESID 26 (I): H 7.221 7.221 7.479 -0.258 RESID 27 (F): N 123.265 123.265 118.887 4.378 RESID 27 (F): HA 4.738 4.738 4.078 0.660 RESID 27 (F): CA 60.009 60.009 61.545 -1.536 RESID 27 (F): CB 40.310 40.310 38.651 1.659 RESID 27 (F): H 8.287 8.287 8.213 0.074 RESID 28 (V): N 106.013 106.013 115.684 -9.671 RESID 28 (V): HA 3.973 3.973 3.936 0.037 RESID 28 (V): CA 61.298 61.298 62.118 -0.820 RESID 28 (V): CB 31.579 31.579 29.459 2.120 RESID 28 (V): H 7.544 7.544 7.525 0.019 RESID 29 (L): N 125.830 125.830 119.367 6.463 RESID 29 (L): HA 4.076 4.076 4.208 -0.132 RESID 29 (L): CA 57.516 57.516 57.080 0.437 RESID 29 (L): CB 41.577 41.577 40.970 0.607 RESID 29 (L): H 7.240 7.240 7.780 -0.540 RESID 30 (G): N 112.625 112.625 104.500 8.125 RESID 30 (G): CA 45.409 45.409 44.738 0.671 RESID 30 (G): H 8.879 8.879 7.938 0.941 RESID 31 (A): N 124.424 124.424 124.251 0.173 RESID 31 (A): HA 4.451 4.451 4.841 -0.390 RESID 31 (A): CA 52.173 52.173 50.878 1.295 RESID 31 (A): CB 19.857 19.857 20.140 -0.283 RESID 31 (A): H 8.077 8.077 7.834 0.243 RESID 32 (E): N 125.293 125.293 123.889 1.404 RESID 32 (E): HA 4.086 4.086 4.035 0.051 RESID 32 (E): CA 59.108 59.108 58.647 0.461 RESID 32 (E): CB 29.826 29.826 29.344 0.482 RESID 32 (E): H 9.216 9.216 8.869 0.347 RESID 33 (D): N 115.502 115.502 117.491 -1.989 RESID 33 (D): HA 4.709 4.709 4.500 0.209 RESID 33 (D): CA 52.992 52.992 53.896 -0.904 RESID 33 (D): CB 41.078 41.078 39.856 1.222 RESID 33 (D): H 8.177 8.177 7.953 0.224 RESID 34 (G): N 105.896 105.896 109.217 -3.321 RESID 34 (G): CA 46.638 46.638 45.334 1.304 RESID 34 (G): H 7.588 7.588 7.747 -0.159 RESID 35 (C): N 114.179 114.179 118.051 -3.872 RESID 35 (C): HA 4.989 4.989 4.897 0.092 RESID 35 (C): CA 57.668 57.668 57.862 -0.194 RESID 35 (C): CB 31.737 31.737 30.990 0.747 RESID 35 (C): H 7.438 7.438 8.563 -1.125 RESID 36 (I): N 119.578 119.578 123.018 -3.440 RESID 36 (I): HA 3.706 3.706 4.204 -0.498 RESID 36 (I): CA 62.762 62.762 61.334 1.427 RESID 36 (I): CB 39.786 39.786 39.084 0.702 RESID 36 (I): H 8.847 8.847 8.333 0.514 RESID 37 (S): N 126.282 126.282 120.761 5.521 RESID 37 (S): HA 5.059 5.059 4.984 0.075 RESID 37 (S): CA 57.226 57.226 56.005 1.222 RESID 37 (S): CB 66.983 66.983 65.267 1.716 RESID 37 (S): H 9.462 9.462 9.194 0.268 RESID 38 (T): N 112.015 112.015 115.813 -3.798 RESID 38 (T): HA 3.730 3.730 4.189 -0.459 RESID 38 (T): CA 66.443 66.443 65.827 0.616 RESID 38 (T): CB 67.740 67.740 68.629 -0.889 RESID 38 (T): H 8.796 8.796 8.707 0.089 RESID 39 (K): N 123.244 123.244 121.245 1.999 RESID 39 (K): HA 4.060 4.060 4.093 -0.033 RESID 39 (K): CA 59.557 59.557 59.941 -0.384 RESID 39 (K): CB 32.240 32.240 31.984 0.256 RESID 39 (K): H 8.050 8.050 8.274 -0.224 RESID 40 (E): N 119.359 119.359 119.337 0.022 RESID 40 (E): HA 4.198 4.198 4.123 0.075 RESID 40 (E): CA 60.766 60.766 59.757 1.009 RESID 40 (E): CB 29.914 29.914 29.144 0.770 RESID 40 (E): H 7.750 7.750 8.371 -0.621 RESID 41 (L): N 119.256 119.256 120.047 -0.791 RESID 41 (L): HA 4.198 4.198 4.149 0.049 RESID 41 (L): CA 57.884 57.884 57.597 0.287 RESID 41 (L): CB 42.578 42.578 41.778 0.800 RESID 41 (L): H 8.349 8.349 8.092 0.257 RESID 42 (G): N 106.053 106.053 107.451 -1.398 RESID 42 (G): CA 48.140 48.140 47.273 0.867 RESID 42 (G): H 8.503 8.503 8.532 -0.029 RESID 43 (K): N 120.946 120.946 122.225 -1.279 RESID 43 (K): HA 4.007 4.007 4.138 -0.131 RESID 43 (K): CA 59.961 59.961 58.815 1.146 RESID 43 (K): CB 32.374 32.374 32.212 0.162 RESID 43 (K): H 7.319 7.319 7.656 -0.337 RESID 44 (V): N 119.639 119.639 121.009 -1.370 RESID 44 (V): HA 3.595 3.595 3.684 -0.089 RESID 44 (V): CA 66.306 66.306 66.458 -0.152 RESID 44 (V): CB 31.792 31.792 31.618 0.174 RESID 44 (V): H 7.570 7.570 7.797 -0.227 RESID 45 (M): N 116.846 116.846 117.995 -1.149 RESID 45 (M): HA 4.186 4.186 4.060 0.126 RESID 45 (M): CA 58.345 58.345 59.366 -1.021 RESID 45 (M): CB 31.125 31.125 32.256 -1.131 RESID 45 (M): H 8.438 8.438 8.543 -0.105 RESID 46 (R): N 118.762 118.762 120.540 -1.778 RESID 46 (R): HA 4.652 4.652 4.397 0.255 RESID 46 (R): CA 59.351 59.351 58.519 0.832 RESID 46 (R): CB 30.055 30.055 29.730 0.325 RESID 46 (R): H 8.114 8.114 7.811 0.303 RESID 47 (M): N 122.339 122.339 120.090 2.249 RESID 47 (M): HA 4.225 4.225 4.234 -0.009 RESID 47 (M): CA 59.117 59.117 58.088 1.029 RESID 47 (M): CB 32.404 32.404 32.497 -0.093 RESID 47 (M): H 7.889 7.889 7.796 0.093 RESID 48 (L): N 117.654 117.654 117.499 0.155 RESID 48 (L): HA 4.408 4.408 4.193 0.215 RESID 48 (L): CA 54.657 54.657 55.419 -0.762 RESID 48 (L): CB 41.779 41.779 42.280 -0.501 RESID 48 (L): H 7.516 7.516 7.698 -0.182 RESID 49 (G): N 107.494 107.494 105.242 2.252 RESID 49 (G): CA 45.899 45.899 44.508 1.391 RESID 49 (G): H 7.875 7.875 7.717 0.158 RESID 50 (Q): N 118.165 118.165 120.229 -2.064 RESID 50 (Q): HA 4.504 4.504 4.448 0.056 RESID 50 (Q): CA 54.062 54.062 54.908 -0.846 RESID 50 (Q): CB 31.096 31.096 30.445 0.651 RESID 50 (Q): H 8.025 8.025 7.964 0.061 RESID 51 (N): N 116.752 116.752 119.949 -3.197 RESID 51 (N): HA 5.156 5.156 5.123 0.033 RESID 51 (N): CA 51.184 51.184 51.206 -0.022 RESID 51 (N): CB 39.252 39.252 38.892 0.360 RESID 51 (N): H 8.706 8.706 8.718 -0.012 RESID 52 (P): HA 4.771 4.771 4.674 0.097 RESID 52 (P): CA 62.223 62.223 62.548 -0.325 RESID 52 (P): CB 32.016 32.016 32.842 -0.826 RESID 53 (T): N 114.441 114.441 107.913 6.528 RESID 53 (T): HA 4.623 4.623 4.861 -0.238 RESID 53 (T): CA 60.314 60.314 58.211 2.103 RESID 53 (T): CB 68.422 68.422 70.862 -2.440 RESID 53 (T): H 8.899 8.899 7.871 1.028 RESID 54 (P): HA 4.181 4.181 4.149 0.032 RESID 54 (P): CA 66.187 66.187 65.567 0.620 RESID 54 (P): CB 31.768 31.768 31.726 0.042 RESID 55 (E): N 117.303 117.303 117.297 0.006 RESID 55 (E): HA 4.025 4.025 4.028 -0.003 RESID 55 (E): CA 60.510 60.510 60.015 0.495 RESID 55 (E): CB 28.766 28.766 29.103 -0.337 RESID 55 (E): H 8.751 8.751 9.009 -0.258 RESID 56 (E): N 121.627 121.627 120.193 1.434 RESID 56 (E): HA 3.997 3.997 4.066 -0.069 RESID 56 (E): CA 59.200 59.200 59.178 0.022 RESID 56 (E): CB 30.049 30.049 29.628 0.421 RESID 56 (E): H 7.813 7.813 7.812 0.001 RESID 57 (L): N 118.921 118.921 120.169 -1.248 RESID 57 (L): HA 4.032 4.032 4.130 -0.098 RESID 57 (L): CA 57.774 57.774 58.233 -0.460 RESID 57 (L): CB 42.648 42.648 41.680 0.968 RESID 57 (L): H 8.143 8.143 7.747 0.396 RESID 58 (Q): N 117.966 117.966 119.326 -1.360 RESID 58 (Q): HA 3.706 3.706 3.951 -0.245 RESID 58 (Q): CA 58.237 58.237 58.781 -0.544 RESID 58 (Q): CB 28.483 28.483 28.222 0.261 RESID 58 (Q): H 8.001 8.001 8.515 -0.514 RESID 59 (E): N 119.177 119.177 120.174 -0.997 RESID 59 (E): HA 4.041 4.041 4.028 0.013 RESID 59 (E): CA 59.638 59.638 59.270 0.368 RESID 59 (E): CB 29.430 29.430 29.517 -0.087 RESID 59 (E): H 7.935 7.935 8.115 -0.180 RESID 60 (M): N 117.654 117.654 119.018 -1.364 RESID 60 (M): HA 3.936 3.936 4.065 -0.129 RESID 60 (M): CA 59.488 59.488 59.709 -0.221 RESID 60 (M): CB 33.570 33.570 32.722 0.848 RESID 60 (M): H 7.640 7.640 8.033 -0.393 RESID 61 (I): N 118.132 118.132 119.616 -1.484 RESID 61 (I): HA 3.355 3.355 3.549 -0.194 RESID 61 (I): CA 64.391 64.391 65.536 -1.145 RESID 61 (I): CB 37.439 37.439 37.549 -0.110 RESID 61 (I): H 7.334 7.334 7.915 -0.581 RESID 62 (D): N 119.480 119.480 120.752 -1.272 RESID 62 (D): HA 4.274 4.274 4.342 -0.068 RESID 62 (D): CA 57.424 57.424 56.992 0.432 RESID 62 (D): CB 40.307 40.307 40.513 -0.206 RESID 62 (D): H 8.754 8.754 7.952 0.802 RESID 63 (E): N 116.032 116.032 118.463 -2.431 RESID 63 (E): HA 4.031 4.031 4.152 -0.121 RESID 63 (E): CA 58.818 58.818 58.586 0.232 RESID 63 (E): CB 30.459 30.459 29.991 0.468 RESID 63 (E): H 7.588 7.588 8.288 -0.700 RESID 64 (V): N 107.386 107.386 115.930 -8.544 RESID 64 (V): HA 4.526 4.526 3.869 0.657 RESID 64 (V): CA 60.594 60.594 64.849 -4.255 RESID 64 (V): CB 32.361 32.361 32.148 0.213 RESID 64 (V): H 7.222 7.222 7.508 -0.286 RESID 65 (D): N 121.993 121.993 119.817 2.176 RESID 65 (D): HA 4.660 4.660 4.549 0.111 RESID 65 (D): CA 53.470 53.470 53.619 -0.149 RESID 65 (D): CB 40.397 40.397 41.498 -1.101 RESID 65 (D): H 7.576 7.576 8.191 -0.615 RESID 66 (E): N 128.234 128.234 126.051 2.183 RESID 66 (E): HA 4.180 4.180 4.107 0.073 RESID 66 (E): CA 58.471 58.471 58.519 -0.048 RESID 66 (E): CB 30.870 30.870 29.980 0.890 RESID 66 (E): H 8.586 8.586 8.660 -0.074 RESID 67 (D): N 114.535 114.535 116.870 -2.335 RESID 67 (D): HA 4.722 4.722 4.543 0.179 RESID 67 (D): CA 52.428 52.428 54.250 -1.822 RESID 67 (D): CB 40.337 40.337 40.500 -0.163 RESID 67 (D): H 7.969 7.969 7.902 0.067 RESID 68 (G): N 108.961 108.961 106.954 2.007 RESID 68 (G): CA 47.178 47.178 45.754 1.424 RESID 68 (G): H 7.766 7.766 8.083 -0.317 RESID 69 (S): N 116.683 116.683 115.920 0.763 RESID 69 (S): HA 4.234 4.234 4.200 0.034 RESID 69 (S): CA 60.271 60.271 60.124 0.147 RESID 69 (S): CB 64.864 64.864 63.794 1.071 RESID 69 (S): H 8.469 8.469 8.644 -0.175 RESID 70 (G): N 116.564 116.564 110.442 6.122 RESID 70 (G): CA 45.694 45.694 45.632 0.062 RESID 70 (G): H 10.834 10.834 8.539 2.295 RESID 71 (T): N 107.543 107.543 110.890 -3.347 RESID 71 (T): HA 4.891 4.891 4.829 0.062 RESID 71 (T): CA 58.480 58.480 59.947 -1.467 RESID 71 (T): CB 73.920 73.920 72.776 1.144 RESID 71 (T): H 7.651 7.651 7.463 0.188 RESID 72 (V): N 126.890 126.890 122.427 4.463 RESID 72 (V): HA 5.068 5.068 4.731 0.337 RESID 72 (V): CA 61.691 61.691 61.102 0.589 RESID 72 (V): CB 33.970 33.970 34.463 -0.493 RESID 72 (V): H 9.698 9.698 8.798 0.900 RESID 73 (D): N 129.120 129.120 127.149 1.971 RESID 73 (D): HA 5.154 5.154 5.022 0.132 RESID 73 (D): CA 52.448 52.448 51.829 0.619 RESID 73 (D): CB 41.552 41.552 43.500 -1.948 RESID 73 (D): H 8.807 8.807 8.092 0.715 RESID 74 (F): N 118.110 118.110 120.602 -2.492 RESID 74 (F): HA 3.333 3.333 3.740 -0.407 RESID 74 (F): CA 61.653 61.653 62.109 -0.456 RESID 74 (F): CB 38.540 38.540 39.219 -0.679 RESID 74 (F): H 8.511 8.511 8.592 -0.081 RESID 75 (D): N 117.145 117.145 117.667 -0.522 RESID 75 (D): HA 3.981 3.981 4.232 -0.251 RESID 75 (D): CA 58.004 58.004 57.652 0.352 RESID 75 (D): CB 40.342 40.342 39.981 0.361 RESID 75 (D): H 7.601 7.601 8.840 -1.239 RESID 76 (E): N 120.605 120.605 119.598 1.007 RESID 76 (E): HA 4.050 4.050 3.924 0.126 RESID 76 (E): CA 58.330 58.330 59.212 -0.882 RESID 76 (E): CB 30.095 30.095 29.524 0.571 RESID 76 (E): H 8.235 8.235 8.119 0.116 RESID 77 (F): N 123.122 123.122 121.986 1.136 RESID 77 (F): HA 3.975 3.975 4.093 -0.118 RESID 77 (F): CA 60.508 60.508 61.125 -0.617 RESID 77 (F): CB 39.563 39.563 38.841 0.722 RESID 77 (F): H 8.983 8.983 8.604 0.379 RESID 78 (L): N 118.537 118.537 118.397 0.140 RESID 78 (L): HA 3.289 3.289 3.298 -0.009 RESID 78 (L): CA 58.109 58.109 57.832 0.277 RESID 78 (L): CB 41.480 41.480 41.478 0.001 RESID 78 (L): H 7.842 7.842 7.717 0.125 RESID 79 (V): N 117.650 117.650 119.433 -1.783 RESID 79 (V): HA 3.271 3.271 3.562 -0.291 RESID 79 (V): CA 66.435 66.435 66.364 0.071 RESID 79 (V): CB 31.014 31.014 31.251 -0.237 RESID 79 (V): H 6.834 6.834 7.454 -0.620 RESID 80 (M): N 120.117 120.117 120.622 -0.505 RESID 80 (M): HA 3.550 3.550 3.904 -0.354 RESID 80 (M): CA 59.506 59.506 59.202 0.304 RESID 80 (M): CB 34.002 34.002 32.334 1.668 RESID 80 (M): H 7.990 7.990 8.186 -0.196 RESID 81 (M): N 116.622 116.622 118.591 -1.969 RESID 81 (M): HA 4.074 4.074 4.043 0.031 RESID 81 (M): CA 56.657 56.657 58.784 -2.127 RESID 81 (M): CB 32.334 32.334 32.707 -0.373 RESID 81 (M): H 8.148 8.148 7.317 0.831 RESID 82 (V): N 117.651 117.651 119.923 -2.272 RESID 82 (V): HA 3.934 3.934 3.440 0.494 RESID 82 (V): CA 66.177 66.177 67.217 -1.040 RESID 82 (V): CB 31.243 31.243 31.556 -0.313 RESID 82 (V): H 8.082 8.082 8.206 -0.124 RESID 83 (R): N 120.226 120.226 120.461 -0.235 RESID 83 (R): HA 3.821 3.821 4.130 -0.309 RESID 83 (R): CA 59.590 59.590 59.581 0.009 RESID 83 (R): CB 29.982 29.982 29.758 0.225 RESID 83 (R): H 8.086 8.086 8.323 -0.237 RESID 84 (C): N 115.892 115.892 115.777 0.115 RESID 84 (C): HA 4.434 4.434 4.182 0.252 RESID 84 (C): CA 61.537 61.537 62.839 -1.302 RESID 84 (C): CB 27.440 27.440 27.072 0.368 RESID 84 (C): H 7.754 7.754 7.489 0.265 RESID 85 (M): HA 4.416 4.416 4.221 0.196 RESID 85 (M): CA 57.720 57.720 57.901 -0.181 RESID 85 (M): CB 34.275 34.275 32.885 1.390 RESID 86 (K): N 119.961 119.961 118.908 1.053 RESID 86 (K): HA 4.348 4.348 4.048 0.300 RESID 86 (K): CA 56.728 56.728 58.379 -1.651 RESID 86 (K): CB 33.369 33.369 33.210 0.159 RESID 86 (K): H 7.886 7.886 8.265 -0.379 RESID 87 (D): N 121.700 121.700 117.414 4.286 RESID 87 (D): HA 4.721 4.721 4.260 0.461 RESID 87 (D): CA 54.582 54.582 56.042 -1.460 RESID 87 (D): CB 41.302 41.302 40.659 0.643 RESID 87 (D): H 8.219 8.219 8.451 -0.232 RESID 88 (D): N 121.739 121.739 120.654 1.085 RESID 88 (D): HA 4.732 4.732 4.777 -0.045 RESID 88 (D): CA 54.254 54.254 52.956 1.298 RESID 88 (D): CB 41.348 41.348 39.517 1.831 RESID 88 (D): H 8.256 8.256 8.479 -0.223 N HA C CA CB H RESID 3 (D): 0.984 -0.068 ----- -0.701 1.111 -0.081 RESID 4 (I): -1.081 0.101 ----- -0.006 1.235 0.105 RESID 5 (Y): 1.734 0.355 ----- -2.051 0.094 -0.368 RESID 6 (K): 0.890 0.127 ----- 0.014 -0.097 -0.106 RESID 7 (A): -0.455 0.029 ----- -0.239 -0.107 -0.152 RESID 8 (A): -1.922 0.218 ----- -0.264 0.208 -0.524 RESID 9 (V): 0.786 -0.098 ----- -0.364 0.395 0.028 RESID 10 (E): 2.777 -0.039 ----- 0.362 -0.329 -0.017 RESID 11 (Q): -3.516 0.164 ----- -1.502 0.045 -0.616 RESID 12 (L): 0.541 0.327 ----- -0.167 0.574 -0.284 RESID 13 (T): 1.374 0.169 ----- -0.381 0.732 0.820 RESID 14 (E): 0.237 -0.009 ----- -0.305 0.159 0.086 RESID 15 (E): -1.872 0.121 ----- 0.758 -0.038 0.059 RESID 16 (Q): 0.752 0.086 ----- 0.716 1.126 0.209 RESID 17 (K): -1.072 -0.207 ----- 2.805 0.028 0.545 RESID 18 (N): -0.566 0.049 ----- -0.324 -0.526 0.188 RESID 19 (E): 3.385 0.182 ----- 0.603 0.028 -0.090 RESID 20 (F): -0.641 0.298 ----- 0.007 -0.427 1.004 RESID 21 (K): 1.503 -0.198 ----- -1.260 -0.921 0.191 RESID 22 (A): 0.384 0.023 ----- 0.080 -0.460 -0.458 RESID 23 (A): ----- -0.046 ----- 0.193 0.474 ----- RESID 24 (F): 2.330 -0.315 ----- 0.992 0.860 0.760 RESID 25 (D): -2.918 -0.019 ----- -0.307 -0.486 0.319 RESID 26 (I): 0.432 0.121 ----- -0.748 -0.117 -0.258 RESID 27 (F): 4.378 0.660 ----- -1.536 1.659 0.074 RESID 28 (V): -9.671 0.037 ----- -0.820 2.120 0.019 RESID 29 (L): 6.463 -0.132 ----- 0.437 0.607 -0.540 RESID 30 (G): 8.125 ----- ----- 0.671 ----- 0.941 RESID 31 (A): 0.173 -0.390 ----- 1.295 -0.283 0.243 RESID 32 (E): 1.404 0.051 ----- 0.461 0.482 0.347 RESID 33 (D): -1.989 0.209 ----- -0.904 1.222 0.224 RESID 34 (G): -3.321 ----- ----- 1.304 ----- -0.159 RESID 35 (C): -3.872 0.092 ----- -0.194 0.747 -1.125 RESID 36 (I): -3.440 -0.498 ----- 1.427 0.702 0.514 RESID 37 (S): 5.521 0.075 ----- 1.222 1.716 0.268 RESID 38 (T): -3.798 -0.459 ----- 0.616 -0.889 0.089 RESID 39 (K): 1.999 -0.033 ----- -0.384 0.256 -0.224 RESID 40 (E): 0.022 0.075 ----- 1.009 0.770 -0.621 RESID 41 (L): -0.791 0.049 ----- 0.287 0.800 0.257 RESID 42 (G): -1.398 ----- ----- 0.867 ----- -0.029 RESID 43 (K): -1.279 -0.131 ----- 1.146 0.162 -0.337 RESID 44 (V): -1.370 -0.089 ----- -0.152 0.174 -0.227 RESID 45 (M): -1.149 0.126 ----- -1.021 -1.131 -0.105 RESID 46 (R): -1.778 0.255 ----- 0.832 0.325 0.303 RESID 47 (M): 2.249 -0.009 ----- 1.029 -0.093 0.093 RESID 48 (L): 0.155 0.215 ----- -0.762 -0.501 -0.182 RESID 49 (G): 2.252 ----- ----- 1.391 ----- 0.158 RESID 50 (Q): -2.064 0.056 ----- -0.846 0.651 0.061 RESID 51 (N): -3.197 0.033 ----- -0.022 0.360 -0.012 RESID 52 (P): ----- 0.097 ----- -0.325 -0.826 ----- RESID 53 (T): 6.528 -0.238 ----- 2.103 -2.440 1.028 RESID 54 (P): ----- 0.032 ----- 0.620 0.042 ----- RESID 55 (E): 0.006 -0.003 ----- 0.495 -0.337 -0.258 RESID 56 (E): 1.434 -0.069 ----- 0.022 0.421 0.001 RESID 57 (L): -1.248 -0.098 ----- -0.460 0.968 0.396 RESID 58 (Q): -1.360 -0.245 ----- -0.544 0.261 -0.514 RESID 59 (E): -0.997 0.013 ----- 0.368 -0.087 -0.180 RESID 60 (M): -1.364 -0.129 ----- -0.221 0.848 -0.393 RESID 61 (I): -1.484 -0.194 ----- -1.145 -0.110 -0.581 RESID 62 (D): -1.272 -0.068 ----- 0.432 -0.206 0.802 RESID 63 (E): -2.431 -0.121 ----- 0.232 0.468 -0.700 RESID 64 (V): -8.544 0.657 ----- -4.255 0.213 -0.286 RESID 65 (D): 2.176 0.111 ----- -0.149 -1.101 -0.615 RESID 66 (E): 2.183 0.073 ----- -0.048 0.890 -0.074 RESID 67 (D): -2.335 0.179 ----- -1.822 -0.163 0.067 RESID 68 (G): 2.007 ----- ----- 1.424 ----- -0.317 RESID 69 (S): 0.763 0.034 ----- 0.147 1.071 -0.175 RESID 70 (G): 6.122 ----- ----- 0.062 ----- 2.295 RESID 71 (T): -3.347 0.062 ----- -1.467 1.144 0.188 RESID 72 (V): 4.463 0.337 ----- 0.589 -0.493 0.900 RESID 73 (D): 1.971 0.132 ----- 0.619 -1.948 0.715 RESID 74 (F): -2.492 -0.407 ----- -0.456 -0.679 -0.081 RESID 75 (D): -0.522 -0.251 ----- 0.352 0.361 -1.239 RESID 76 (E): 1.007 0.126 ----- -0.882 0.571 0.116 RESID 77 (F): 1.136 -0.118 ----- -0.617 0.722 0.379 RESID 78 (L): 0.140 -0.009 ----- 0.277 0.001 0.125 RESID 79 (V): -1.783 -0.291 ----- 0.071 -0.237 -0.620 RESID 80 (M): -0.505 -0.354 ----- 0.304 1.668 -0.196 RESID 81 (M): -1.969 0.031 ----- -2.127 -0.373 0.831 RESID 82 (V): -2.272 0.494 ----- -1.040 -0.313 -0.124 RESID 83 (R): -0.235 -0.309 ----- 0.009 0.225 -0.237 RESID 84 (C): 0.115 0.252 ----- -1.302 0.368 0.265 RESID 85 (M): ----- 0.196 ----- -0.181 1.390 ----- RESID 86 (K): 1.053 0.300 ----- -1.651 0.159 -0.379 RESID 87 (D): 4.286 0.461 ----- -1.460 0.643 -0.232 RESID 88 (D): 1.085 -0.045 ----- 1.298 1.831 -0.223 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 82 Average Difference: -0.000 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 93 Average Difference: -0.042 +/- 0.236 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: 1.025 ppm Count: 87 Average Difference: 0.070 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 81 Average Difference: -0.225 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 82 Average Difference: -0.025 +/- 0.515 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.305 0.351 RESID 2 (D): CA 54.796 54.796 57.218 -2.422 RESID 2 (D): CB 41.624 41.624 40.256 1.368 RESID 3 (D): N 122.846 122.846 120.034 2.812 RESID 3 (D): HA 4.489 4.489 4.466 0.023 RESID 3 (D): CA 55.825 55.825 56.745 -0.920 RESID 3 (D): CB 41.421 41.421 40.239 1.182 RESID 3 (D): H 8.509 8.509 8.677 -0.168 RESID 4 (I): N 119.356 119.356 120.200 -0.844 RESID 4 (I): HA 3.916 3.916 3.809 0.107 RESID 4 (I): CA 63.695 63.695 63.956 -0.261 RESID 4 (I): CB 37.856 37.856 37.321 0.535 RESID 4 (I): H 8.227 8.227 7.734 0.493 RESID 5 (Y): N 121.143 121.143 121.032 0.111 RESID 5 (Y): HA 4.411 4.411 3.863 0.548 RESID 5 (Y): CA 60.139 60.139 62.878 -2.739 RESID 5 (Y): CB 37.788 37.788 38.271 -0.483 RESID 5 (Y): H 7.639 7.639 8.391 -0.752 RESID 6 (K): N 120.843 120.843 119.015 1.828 RESID 6 (K): HA 3.989 3.989 3.909 0.080 RESID 6 (K): CA 59.578 59.578 59.501 0.077 RESID 6 (K): CB 32.319 32.319 32.429 -0.110 RESID 6 (K): H 7.929 7.929 7.840 0.089 RESID 7 (A): N 120.497 120.497 121.582 -1.085 RESID 7 (A): HA 4.144 4.144 4.078 0.066 RESID 7 (A): CA 54.651 54.651 54.792 -0.141 RESID 7 (A): CB 17.978 17.978 18.302 -0.324 RESID 7 (A): H 7.934 7.934 7.747 0.187 RESID 8 (A): N 119.953 119.953 122.132 -2.179 RESID 8 (A): HA 4.182 4.182 4.231 -0.049 RESID 8 (A): CA 54.675 54.675 54.797 -0.122 RESID 8 (A): CB 18.473 18.473 18.134 0.339 RESID 8 (A): H 7.479 7.479 8.409 -0.930 RESID 9 (V): N 119.227 119.227 118.396 0.831 RESID 9 (V): HA 3.561 3.561 3.456 0.105 RESID 9 (V): CA 66.248 66.248 66.215 0.033 RESID 9 (V): CB 32.064 32.064 31.692 0.372 RESID 9 (V): H 8.030 8.030 7.446 0.584 RESID 10 (E): N 118.451 118.451 119.279 -0.828 RESID 10 (E): HA 4.117 4.117 4.009 0.108 RESID 10 (E): CA 58.360 58.360 58.884 -0.524 RESID 10 (E): CB 29.549 29.549 29.894 -0.345 RESID 10 (E): H 7.763 7.763 7.707 0.056 RESID 11 (Q): N 114.938 114.938 116.966 -2.028 RESID 11 (Q): HA 4.306 4.306 4.077 0.229 RESID 11 (Q): CA 55.612 55.612 57.326 -1.714 RESID 11 (Q): CB 29.388 29.388 29.216 0.172 RESID 11 (Q): H 7.405 7.405 8.127 -0.722 RESID 12 (L): N 120.828 120.828 120.687 0.141 RESID 12 (L): HA 4.531 4.531 4.078 0.453 RESID 12 (L): CA 55.320 55.320 55.479 -0.159 RESID 12 (L): CB 43.126 43.126 42.263 0.863 RESID 12 (L): H 7.385 7.385 7.538 -0.153 RESID 13 (T): N 113.928 113.928 114.768 -0.840 RESID 13 (T): HA 4.445 4.445 4.387 0.058 RESID 13 (T): CA 60.804 60.804 61.409 -0.605 RESID 13 (T): CB 71.151 71.151 70.097 1.054 RESID 13 (T): H 8.930 8.930 7.968 0.962 RESID 14 (E): N 121.720 121.720 121.873 -0.153 RESID 14 (E): HA 3.988 3.988 4.014 -0.026 RESID 14 (E): CA 59.958 59.958 60.300 -0.342 RESID 14 (E): CB 29.275 29.275 29.390 -0.115 RESID 14 (E): H 9.028 9.028 8.943 0.085 RESID 15 (E): N 117.744 117.744 119.656 -1.912 RESID 15 (E): HA 4.063 4.063 4.029 0.034 RESID 15 (E): CA 60.335 60.335 59.508 0.827 RESID 15 (E): CB 29.160 29.160 29.294 -0.134 RESID 15 (E): H 8.651 8.651 8.597 0.054 RESID 16 (Q): N 119.476 119.476 118.037 1.439 RESID 16 (Q): HA 3.812 3.812 4.208 -0.396 RESID 16 (Q): CA 59.109 59.109 58.696 0.413 RESID 16 (Q): CB 29.391 29.391 28.951 0.440 RESID 16 (Q): H 7.872 7.872 7.651 0.221 RESID 17 (K): N 118.609 118.609 119.894 -1.285 RESID 17 (K): HA 4.011 4.011 4.208 -0.197 RESID 17 (K): CA 61.873 61.873 59.782 2.091 RESID 17 (K): CB 32.149 32.149 32.257 -0.108 RESID 17 (K): H 8.572 8.572 8.073 0.499 RESID 18 (N): N 117.908 117.908 118.676 -0.768 RESID 18 (N): HA 4.564 4.564 4.584 -0.020 RESID 18 (N): CA 56.022 56.022 56.111 -0.089 RESID 18 (N): CB 37.884 37.884 37.913 -0.029 RESID 18 (N): H 8.581 8.581 8.518 0.063 RESID 19 (E): N 123.446 123.446 121.059 2.387 RESID 19 (E): HA 4.178 4.178 4.013 0.165 RESID 19 (E): CA 59.926 59.926 59.440 0.486 RESID 19 (E): CB 29.004 29.004 29.430 -0.426 RESID 19 (E): H 7.993 7.993 7.855 0.138 RESID 20 (F): N 117.821 117.821 118.712 -0.891 RESID 20 (F): HA 4.922 4.922 4.465 0.457 RESID 20 (F): CA 59.844 59.844 61.391 -1.547 RESID 20 (F): CB 37.902 37.902 38.886 -0.984 RESID 20 (F): H 8.528 8.528 7.946 0.582 RESID 21 (K): N 122.656 122.656 120.780 1.876 RESID 21 (K): HA 4.029 4.029 4.264 -0.235 RESID 21 (K): CA 58.695 58.695 59.967 -1.272 RESID 21 (K): CB 31.651 31.651 32.599 -0.948 RESID 21 (K): H 8.929 8.929 8.580 0.349 RESID 22 (A): N 121.479 121.479 121.025 0.454 RESID 22 (A): HA 4.206 4.206 4.189 0.017 RESID 22 (A): CA 55.100 55.100 54.972 0.128 RESID 22 (A): CB 17.866 17.866 18.346 -0.480 RESID 22 (A): H 7.799 7.799 8.065 -0.266 RESID 23 (A): HA 4.083 4.083 4.118 -0.035 RESID 23 (A): CA 55.161 55.161 54.899 0.262 RESID 23 (A): CB 18.997 18.997 18.395 0.602 RESID 24 (F): N 121.493 121.493 119.138 2.355 RESID 24 (F): HA 3.473 3.473 3.602 -0.129 RESID 24 (F): CA 62.426 62.426 61.498 0.928 RESID 24 (F): CB 39.779 39.779 39.000 0.779 RESID 24 (F): H 9.053 9.053 8.074 0.979 RESID 25 (D): N 116.518 116.518 119.359 -2.841 RESID 25 (D): HA 4.229 4.229 4.274 -0.045 RESID 25 (D): CA 57.025 57.025 57.337 -0.312 RESID 25 (D): CB 39.863 39.863 40.412 -0.549 RESID 25 (D): H 8.512 8.512 7.969 0.543 RESID 26 (I): N 119.213 119.213 118.725 0.488 RESID 26 (I): HA 3.785 3.785 3.719 0.066 RESID 26 (I): CA 63.688 63.688 64.303 -0.615 RESID 26 (I): CB 37.954 37.954 38.167 -0.213 RESID 26 (I): H 7.221 7.221 7.468 -0.247 RESID 27 (F): N 123.265 123.265 120.944 2.321 RESID 27 (F): HA 4.738 4.738 4.106 0.632 RESID 27 (F): CA 60.009 60.009 61.234 -1.226 RESID 27 (F): CB 40.310 40.310 39.038 1.272 RESID 27 (F): H 8.287 8.287 8.343 -0.056 RESID 28 (V): N 106.013 106.013 114.918 -8.905 RESID 28 (V): HA 3.973 3.973 4.034 -0.061 RESID 28 (V): CA 61.298 61.298 61.660 -0.362 RESID 28 (V): CB 31.579 31.579 29.751 1.828 RESID 28 (V): H 7.544 7.544 7.523 0.021 RESID 29 (L): N 125.830 125.830 118.673 7.157 RESID 29 (L): HA 4.076 4.076 4.382 -0.306 RESID 29 (L): CA 57.516 57.516 56.512 1.004 RESID 29 (L): CB 41.577 41.577 40.641 0.936 RESID 29 (L): H 7.240 7.240 7.763 -0.523 RESID 30 (G): N 112.625 112.625 104.544 8.081 RESID 30 (G): CA 45.409 45.409 44.643 0.766 RESID 30 (G): H 8.879 8.879 7.948 0.931 RESID 31 (A): N 124.424 124.424 123.016 1.408 RESID 31 (A): HA 4.451 4.451 4.607 -0.156 RESID 31 (A): CA 52.173 52.173 51.153 1.020 RESID 31 (A): CB 19.857 19.857 20.632 -0.775 RESID 31 (A): H 8.077 8.077 7.688 0.389 RESID 32 (E): N 125.293 125.293 121.946 3.347 RESID 32 (E): HA 4.086 4.086 4.222 -0.136 RESID 32 (E): CA 59.108 59.108 57.844 1.264 RESID 32 (E): CB 29.826 29.826 29.676 0.150 RESID 32 (E): H 9.216 9.216 8.779 0.437 RESID 33 (D): N 115.502 115.502 118.886 -3.384 RESID 33 (D): HA 4.709 4.709 4.737 -0.028 RESID 33 (D): CA 52.992 52.992 54.205 -1.213 RESID 33 (D): CB 41.078 41.078 40.687 0.391 RESID 33 (D): H 8.177 8.177 8.209 -0.032 RESID 34 (G): N 105.896 105.896 108.210 -2.314 RESID 34 (G): CA 46.638 46.638 45.842 0.796 RESID 34 (G): H 7.588 7.588 7.989 -0.401 RESID 35 (C): N 114.179 114.179 116.556 -2.377 RESID 35 (C): HA 4.989 4.989 4.936 0.053 RESID 35 (C): CA 57.668 57.668 55.766 1.902 RESID 35 (C): CB 31.737 31.737 30.660 1.077 RESID 35 (C): H 7.438 7.438 7.331 0.107 RESID 36 (I): N 119.578 119.578 122.840 -3.262 RESID 36 (I): HA 3.706 3.706 4.415 -0.709 RESID 36 (I): CA 62.762 62.762 60.862 1.900 RESID 36 (I): CB 39.786 39.786 38.678 1.108 RESID 36 (I): H 8.847 8.847 8.172 0.675 RESID 37 (S): N 126.282 126.282 121.455 4.827 RESID 37 (S): HA 5.059 5.059 5.089 -0.030 RESID 37 (S): CA 57.226 57.226 56.355 0.872 RESID 37 (S): CB 66.983 66.983 66.314 0.669 RESID 37 (S): H 9.462 9.462 7.908 1.554 RESID 38 (T): N 112.015 112.015 112.949 -0.934 RESID 38 (T): HA 3.730 3.730 4.088 -0.358 RESID 38 (T): CA 66.443 66.443 65.784 0.659 RESID 38 (T): CB 67.740 67.740 68.510 -0.770 RESID 38 (T): H 8.796 8.796 8.757 0.039 RESID 39 (K): N 123.244 123.244 120.675 2.569 RESID 39 (K): HA 4.060 4.060 4.011 0.049 RESID 39 (K): CA 59.557 59.557 59.275 0.282 RESID 39 (K): CB 32.240 32.240 32.377 -0.137 RESID 39 (K): H 8.050 8.050 7.579 0.471 RESID 40 (E): N 119.359 119.359 119.660 -0.301 RESID 40 (E): HA 4.198 4.198 4.176 0.022 RESID 40 (E): CA 60.766 60.766 58.662 2.104 RESID 40 (E): CB 29.914 29.914 29.584 0.330 RESID 40 (E): H 7.750 7.750 7.645 0.105 RESID 41 (L): N 119.256 119.256 120.354 -1.098 RESID 41 (L): HA 4.198 4.198 4.308 -0.110 RESID 41 (L): CA 57.884 57.884 57.186 0.698 RESID 41 (L): CB 42.578 42.578 41.718 0.860 RESID 41 (L): H 8.349 8.349 8.484 -0.135 RESID 42 (G): N 106.053 106.053 107.656 -1.603 RESID 42 (G): CA 48.140 48.140 47.200 0.940 RESID 42 (G): H 8.503 8.503 8.094 0.409 RESID 43 (K): N 120.946 120.946 121.918 -0.972 RESID 43 (K): HA 4.007 4.007 4.076 -0.069 RESID 43 (K): CA 59.961 59.961 58.954 1.007 RESID 43 (K): CB 32.374 32.374 32.076 0.298 RESID 43 (K): H 7.319 7.319 7.615 -0.296 RESID 44 (V): N 119.639 119.639 120.619 -0.980 RESID 44 (V): HA 3.595 3.595 3.642 -0.047 RESID 44 (V): CA 66.306 66.306 65.942 0.364 RESID 44 (V): CB 31.792 31.792 31.229 0.563 RESID 44 (V): H 7.570 7.570 7.448 0.122 RESID 45 (M): N 116.846 116.846 117.782 -0.936 RESID 45 (M): HA 4.186 4.186 4.009 0.177 RESID 45 (M): CA 58.345 58.345 57.922 0.423 RESID 45 (M): CB 31.125 31.125 31.435 -0.310 RESID 45 (M): H 8.438 8.438 7.839 0.599 RESID 46 (R): N 118.762 118.762 120.585 -1.823 RESID 46 (R): HA 4.652 4.652 4.061 0.591 RESID 46 (R): CA 59.351 59.351 59.317 0.034 RESID 46 (R): CB 30.055 30.055 30.127 -0.072 RESID 46 (R): H 8.114 8.114 7.663 0.451 RESID 47 (M): N 122.339 122.339 119.307 3.032 RESID 47 (M): HA 4.225 4.225 4.208 0.017 RESID 47 (M): CA 59.117 59.117 58.039 1.078 RESID 47 (M): CB 32.404 32.404 32.163 0.241 RESID 47 (M): H 7.889 7.889 7.742 0.147 RESID 48 (L): N 117.654 117.654 116.652 1.002 RESID 48 (L): HA 4.408 4.408 4.346 0.062 RESID 48 (L): CA 54.657 54.657 54.914 -0.257 RESID 48 (L): CB 41.779 41.779 42.081 -0.302 RESID 48 (L): H 7.516 7.516 7.638 -0.122 RESID 49 (G): N 107.494 107.494 106.885 0.609 RESID 49 (G): CA 45.899 45.899 45.103 0.796 RESID 49 (G): H 7.875 7.875 7.808 0.067 RESID 50 (Q): N 118.165 118.165 119.621 -1.456 RESID 50 (Q): HA 4.504 4.504 4.461 0.043 RESID 50 (Q): CA 54.062 54.062 54.594 -0.532 RESID 50 (Q): CB 31.096 31.096 31.275 -0.179 RESID 50 (Q): H 8.025 8.025 7.963 0.062 RESID 51 (N): N 116.752 116.752 120.115 -3.363 RESID 51 (N): HA 5.156 5.156 5.018 0.138 RESID 51 (N): CA 51.184 51.184 50.609 0.575 RESID 51 (N): CB 39.252 39.252 39.231 0.021 RESID 51 (N): H 8.706 8.706 8.625 0.081 RESID 52 (P): HA 4.771 4.771 4.712 0.059 RESID 52 (P): CA 62.223 62.223 62.564 -0.341 RESID 52 (P): CB 32.016 32.016 32.271 -0.255 RESID 53 (T): N 114.441 114.441 110.574 3.867 RESID 53 (T): HA 4.623 4.623 4.658 -0.035 RESID 53 (T): CA 60.314 60.314 59.635 0.679 RESID 53 (T): CB 68.422 68.422 69.221 -0.798 RESID 53 (T): H 8.899 8.899 8.003 0.896 RESID 54 (P): HA 4.181 4.181 4.227 -0.046 RESID 54 (P): CA 66.187 66.187 65.331 0.856 RESID 54 (P): CB 31.768 31.768 31.779 -0.011 RESID 55 (E): N 117.303 117.303 118.019 -0.716 RESID 55 (E): HA 4.025 4.025 4.056 -0.031 RESID 55 (E): CA 60.510 60.510 59.809 0.701 RESID 55 (E): CB 28.766 28.766 29.021 -0.255 RESID 55 (E): H 8.751 8.751 8.989 -0.238 RESID 56 (E): N 121.627 121.627 119.789 1.838 RESID 56 (E): HA 3.997 3.997 4.270 -0.273 RESID 56 (E): CA 59.200 59.200 58.889 0.312 RESID 56 (E): CB 30.049 30.049 29.574 0.475 RESID 56 (E): H 7.813 7.813 7.595 0.218 RESID 57 (L): N 118.921 118.921 119.490 -0.569 RESID 57 (L): HA 4.032 4.032 4.160 -0.128 RESID 57 (L): CA 57.774 57.774 57.634 0.140 RESID 57 (L): CB 42.648 42.648 40.882 1.766 RESID 57 (L): H 8.143 8.143 7.438 0.705 RESID 58 (Q): N 117.966 117.966 119.540 -1.574 RESID 58 (Q): HA 3.706 3.706 4.014 -0.308 RESID 58 (Q): CA 58.237 58.237 58.626 -0.389 RESID 58 (Q): CB 28.483 28.483 28.111 0.372 RESID 58 (Q): H 8.001 8.001 7.975 0.026 RESID 59 (E): N 119.177 119.177 120.420 -1.243 RESID 59 (E): HA 4.041 4.041 3.985 0.056 RESID 59 (E): CA 59.638 59.638 59.380 0.258 RESID 59 (E): CB 29.430 29.430 29.392 0.038 RESID 59 (E): H 7.935 7.935 7.787 0.148 RESID 60 (M): N 117.654 117.654 118.771 -1.117 RESID 60 (M): HA 3.936 3.936 4.134 -0.198 RESID 60 (M): CA 59.488 59.488 59.746 -0.258 RESID 60 (M): CB 33.570 33.570 32.944 0.626 RESID 60 (M): H 7.640 7.640 7.910 -0.270 RESID 61 (I): N 118.132 118.132 120.350 -2.218 RESID 61 (I): HA 3.355 3.355 3.637 -0.282 RESID 61 (I): CA 64.391 64.391 65.442 -1.051 RESID 61 (I): CB 37.439 37.439 37.535 -0.096 RESID 61 (I): H 7.334 7.334 7.850 -0.516 RESID 62 (D): N 119.480 119.480 120.422 -0.942 RESID 62 (D): HA 4.274 4.274 4.356 -0.082 RESID 62 (D): CA 57.424 57.424 56.982 0.442 RESID 62 (D): CB 40.307 40.307 40.427 -0.120 RESID 62 (D): H 8.754 8.754 8.326 0.428 RESID 63 (E): N 116.032 116.032 119.214 -3.182 RESID 63 (E): HA 4.031 4.031 4.044 -0.013 RESID 63 (E): CA 58.818 58.818 59.199 -0.381 RESID 63 (E): CB 30.459 30.459 30.172 0.287 RESID 63 (E): H 7.588 7.588 8.080 -0.492 RESID 64 (V): N 107.386 107.386 112.951 -5.565 RESID 64 (V): HA 4.526 4.526 3.993 0.533 RESID 64 (V): CA 60.594 60.594 63.756 -3.162 RESID 64 (V): CB 32.361 32.361 31.493 0.868 RESID 64 (V): H 7.222 7.222 7.483 -0.261 RESID 65 (D): N 121.993 121.993 122.192 -0.199 RESID 65 (D): HA 4.660 4.660 4.614 0.046 RESID 65 (D): CA 53.470 53.470 54.882 -1.411 RESID 65 (D): CB 40.397 40.397 41.038 -0.641 RESID 65 (D): H 7.576 7.576 8.085 -0.509 RESID 66 (E): N 128.234 128.234 125.542 2.692 RESID 66 (E): HA 4.180 4.180 4.119 0.061 RESID 66 (E): CA 58.471 58.471 58.952 -0.480 RESID 66 (E): CB 30.870 30.870 30.006 0.864 RESID 66 (E): H 8.586 8.586 8.738 -0.152 RESID 67 (D): N 114.535 114.535 116.906 -2.371 RESID 67 (D): HA 4.722 4.722 4.588 0.134 RESID 67 (D): CA 52.428 52.428 53.635 -1.207 RESID 67 (D): CB 40.337 40.337 40.449 -0.112 RESID 67 (D): H 7.969 7.969 8.151 -0.182 RESID 68 (G): N 108.961 108.961 107.694 1.267 RESID 68 (G): CA 47.178 47.178 45.780 1.398 RESID 68 (G): H 7.766 7.766 8.040 -0.274 RESID 69 (S): N 116.683 116.683 115.854 0.829 RESID 69 (S): HA 4.234 4.234 4.182 0.052 RESID 69 (S): CA 60.271 60.271 59.636 0.635 RESID 69 (S): CB 64.864 64.864 63.967 0.897 RESID 69 (S): H 8.469 8.469 8.680 -0.211 RESID 70 (G): N 116.564 116.564 109.426 7.138 RESID 70 (G): CA 45.694 45.694 44.945 0.749 RESID 70 (G): H 10.834 10.834 8.188 2.646 RESID 71 (T): N 107.543 107.543 111.417 -3.874 RESID 71 (T): HA 4.891 4.891 5.030 -0.139 RESID 71 (T): CA 58.480 58.480 60.121 -1.641 RESID 71 (T): CB 73.920 73.920 72.475 1.445 RESID 71 (T): H 7.651 7.651 7.587 0.064 RESID 72 (V): N 126.890 126.890 121.598 5.292 RESID 72 (V): HA 5.068 5.068 4.740 0.328 RESID 72 (V): CA 61.691 61.691 61.267 0.424 RESID 72 (V): CB 33.970 33.970 34.292 -0.322 RESID 72 (V): H 9.698 9.698 8.927 0.771 RESID 73 (D): N 129.120 129.120 127.102 2.018 RESID 73 (D): HA 5.154 5.154 5.193 -0.039 RESID 73 (D): CA 52.448 52.448 51.935 0.513 RESID 73 (D): CB 41.552 41.552 44.047 -2.495 RESID 73 (D): H 8.807 8.807 8.186 0.621 RESID 74 (F): N 118.110 118.110 120.435 -2.325 RESID 74 (F): HA 3.333 3.333 3.565 -0.232 RESID 74 (F): CA 61.653 61.653 62.058 -0.405 RESID 74 (F): CB 38.540 38.540 39.148 -0.608 RESID 74 (F): H 8.511 8.511 8.804 -0.293 RESID 75 (D): N 117.145 117.145 118.902 -1.757 RESID 75 (D): HA 3.981 3.981 4.278 -0.297 RESID 75 (D): CA 58.004 58.004 57.780 0.224 RESID 75 (D): CB 40.342 40.342 39.952 0.390 RESID 75 (D): H 7.601 7.601 8.681 -1.080 RESID 76 (E): N 120.605 120.605 119.492 1.113 RESID 76 (E): HA 4.050 4.050 3.980 0.070 RESID 76 (E): CA 58.330 58.330 59.143 -0.813 RESID 76 (E): CB 30.095 30.095 29.359 0.736 RESID 76 (E): H 8.235 8.235 8.516 -0.281 RESID 77 (F): N 123.122 123.122 121.879 1.243 RESID 77 (F): HA 3.975 3.975 4.116 -0.141 RESID 77 (F): CA 60.508 60.508 60.910 -0.402 RESID 77 (F): CB 39.563 39.563 38.830 0.733 RESID 77 (F): H 8.983 8.983 8.593 0.390 RESID 78 (L): N 118.537 118.537 118.460 0.077 RESID 78 (L): HA 3.289 3.289 3.067 0.222 RESID 78 (L): CA 58.109 58.109 57.499 0.610 RESID 78 (L): CB 41.480 41.480 41.190 0.290 RESID 78 (L): H 7.842 7.842 7.575 0.267 RESID 79 (V): N 117.650 117.650 119.661 -2.011 RESID 79 (V): HA 3.271 3.271 3.600 -0.329 RESID 79 (V): CA 66.435 66.435 66.706 -0.271 RESID 79 (V): CB 31.014 31.014 31.461 -0.447 RESID 79 (V): H 6.834 6.834 7.443 -0.609 RESID 80 (M): N 120.117 120.117 119.886 0.231 RESID 80 (M): HA 3.550 3.550 3.893 -0.343 RESID 80 (M): CA 59.506 59.506 59.408 0.098 RESID 80 (M): CB 34.002 34.002 32.488 1.514 RESID 80 (M): H 7.990 7.990 8.245 -0.255 RESID 81 (M): N 116.622 116.622 118.568 -1.946 RESID 81 (M): HA 4.074 4.074 4.106 -0.032 RESID 81 (M): CA 56.657 56.657 58.088 -1.431 RESID 81 (M): CB 32.334 32.334 31.377 0.957 RESID 81 (M): H 8.148 8.148 7.622 0.526 RESID 82 (V): N 117.651 117.651 119.210 -1.559 RESID 82 (V): HA 3.934 3.934 3.525 0.409 RESID 82 (V): CA 66.177 66.177 66.352 -0.175 RESID 82 (V): CB 31.243 31.243 30.503 0.740 RESID 82 (V): H 8.082 8.082 8.010 0.072 RESID 83 (R): N 120.226 120.226 120.984 -0.758 RESID 83 (R): HA 3.821 3.821 4.168 -0.347 RESID 83 (R): CA 59.590 59.590 60.022 -0.432 RESID 83 (R): CB 29.982 29.982 30.111 -0.129 RESID 83 (R): H 8.086 8.086 8.641 -0.555 RESID 84 (C): N 115.892 115.892 116.467 -0.575 RESID 84 (C): HA 4.434 4.434 4.213 0.221 RESID 84 (C): CA 61.537 61.537 63.330 -1.793 RESID 84 (C): CB 27.440 27.440 26.908 0.532 RESID 84 (C): H 7.754 7.754 7.917 -0.163 RESID 85 (M): HA 4.416 4.416 4.208 0.208 RESID 85 (M): CA 57.720 57.720 58.448 -0.728 RESID 85 (M): CB 34.275 34.275 32.858 1.417 RESID 86 (K): N 119.961 119.961 116.295 3.666 RESID 86 (K): HA 4.348 4.348 4.278 0.070 RESID 86 (K): CA 56.728 56.728 56.803 -0.075 RESID 86 (K): CB 33.369 33.369 33.121 0.248 RESID 86 (K): H 7.886 7.886 8.168 -0.282 RESID 87 (D): N 121.700 121.700 117.711 3.989 RESID 87 (D): HA 4.721 4.721 4.316 0.405 RESID 87 (D): CA 54.582 54.582 56.120 -1.538 RESID 87 (D): CB 41.302 41.302 39.136 2.166 RESID 87 (D): H 8.219 8.219 8.355 -0.136 RESID 88 (D): N 121.739 121.739 124.544 -2.805 RESID 88 (D): HA 4.732 4.732 4.681 0.051 RESID 88 (D): CA 54.254 54.254 53.822 0.432 RESID 88 (D): CB 41.348 41.348 39.624 1.724 RESID 88 (D): H 8.256 8.256 8.468 -0.212 N HA C CA CB H RESID 3 (D): 2.812 0.023 ----- -0.920 1.182 -0.168 RESID 4 (I): -0.844 0.107 ----- -0.261 0.535 0.493 RESID 5 (Y): 0.111 0.548 ----- -2.739 -0.483 -0.752 RESID 6 (K): 1.828 0.080 ----- 0.077 -0.110 0.089 RESID 7 (A): -1.085 0.066 ----- -0.141 -0.324 0.187 RESID 8 (A): -2.179 -0.049 ----- -0.122 0.339 -0.930 RESID 9 (V): 0.831 0.105 ----- 0.033 0.372 0.584 RESID 10 (E): -0.828 0.108 ----- -0.524 -0.345 0.056 RESID 11 (Q): -2.028 0.229 ----- -1.714 0.172 -0.722 RESID 12 (L): 0.141 0.453 ----- -0.159 0.863 -0.153 RESID 13 (T): -0.840 0.058 ----- -0.605 1.054 0.962 RESID 14 (E): -0.153 -0.026 ----- -0.342 -0.115 0.085 RESID 15 (E): -1.912 0.034 ----- 0.827 -0.134 0.054 RESID 16 (Q): 1.439 -0.396 ----- 0.413 0.440 0.221 RESID 17 (K): -1.285 -0.197 ----- 2.091 -0.108 0.499 RESID 18 (N): -0.768 -0.020 ----- -0.089 -0.029 0.063 RESID 19 (E): 2.387 0.165 ----- 0.486 -0.426 0.138 RESID 20 (F): -0.891 0.457 ----- -1.547 -0.984 0.582 RESID 21 (K): 1.876 -0.235 ----- -1.272 -0.948 0.349 RESID 22 (A): 0.454 0.017 ----- 0.128 -0.480 -0.266 RESID 23 (A): ----- -0.035 ----- 0.262 0.602 ----- RESID 24 (F): 2.355 -0.129 ----- 0.928 0.779 0.979 RESID 25 (D): -2.841 -0.045 ----- -0.312 -0.549 0.543 RESID 26 (I): 0.488 0.066 ----- -0.615 -0.213 -0.247 RESID 27 (F): 2.321 0.632 ----- -1.226 1.272 -0.056 RESID 28 (V): -8.905 -0.061 ----- -0.362 1.828 0.021 RESID 29 (L): 7.157 -0.306 ----- 1.004 0.936 -0.523 RESID 30 (G): 8.081 ----- ----- 0.766 ----- 0.931 RESID 31 (A): 1.408 -0.156 ----- 1.020 -0.775 0.389 RESID 32 (E): 3.347 -0.136 ----- 1.264 0.150 0.437 RESID 33 (D): -3.384 -0.028 ----- -1.213 0.391 -0.032 RESID 34 (G): -2.314 ----- ----- 0.796 ----- -0.401 RESID 35 (C): -2.377 0.053 ----- 1.902 1.077 0.107 RESID 36 (I): -3.262 -0.709 ----- 1.900 1.108 0.675 RESID 37 (S): 4.827 -0.030 ----- 0.872 0.669 1.554 RESID 38 (T): -0.934 -0.358 ----- 0.659 -0.770 0.039 RESID 39 (K): 2.569 0.049 ----- 0.282 -0.137 0.471 RESID 40 (E): -0.301 0.022 ----- 2.104 0.330 0.105 RESID 41 (L): -1.098 -0.110 ----- 0.698 0.860 -0.135 RESID 42 (G): -1.603 ----- ----- 0.940 ----- 0.409 RESID 43 (K): -0.972 -0.069 ----- 1.007 0.298 -0.296 RESID 44 (V): -0.980 -0.047 ----- 0.364 0.563 0.122 RESID 45 (M): -0.936 0.177 ----- 0.423 -0.310 0.599 RESID 46 (R): -1.823 0.591 ----- 0.034 -0.072 0.451 RESID 47 (M): 3.032 0.017 ----- 1.078 0.241 0.147 RESID 48 (L): 1.002 0.062 ----- -0.257 -0.302 -0.122 RESID 49 (G): 0.609 ----- ----- 0.796 ----- 0.067 RESID 50 (Q): -1.456 0.043 ----- -0.532 -0.179 0.062 RESID 51 (N): -3.363 0.138 ----- 0.575 0.021 0.081 RESID 52 (P): ----- 0.059 ----- -0.341 -0.255 ----- RESID 53 (T): 3.867 -0.035 ----- 0.679 -0.798 0.896 RESID 54 (P): ----- -0.046 ----- 0.856 -0.011 ----- RESID 55 (E): -0.716 -0.031 ----- 0.701 -0.255 -0.238 RESID 56 (E): 1.838 -0.273 ----- 0.312 0.475 0.218 RESID 57 (L): -0.569 -0.128 ----- 0.140 1.766 0.705 RESID 58 (Q): -1.574 -0.308 ----- -0.389 0.372 0.026 RESID 59 (E): -1.243 0.056 ----- 0.258 0.038 0.148 RESID 60 (M): -1.117 -0.198 ----- -0.258 0.626 -0.270 RESID 61 (I): -2.218 -0.282 ----- -1.051 -0.096 -0.516 RESID 62 (D): -0.942 -0.082 ----- 0.442 -0.120 0.428 RESID 63 (E): -3.182 -0.013 ----- -0.381 0.287 -0.492 RESID 64 (V): -5.565 0.533 ----- -3.162 0.868 -0.261 RESID 65 (D): -0.199 0.046 ----- -1.411 -0.641 -0.509 RESID 66 (E): 2.692 0.061 ----- -0.480 0.864 -0.152 RESID 67 (D): -2.371 0.134 ----- -1.207 -0.112 -0.182 RESID 68 (G): 1.267 ----- ----- 1.398 ----- -0.274 RESID 69 (S): 0.829 0.052 ----- 0.635 0.897 -0.211 RESID 70 (G): 7.138 ----- ----- 0.749 ----- 2.646 RESID 71 (T): -3.874 -0.139 ----- -1.641 1.445 0.064 RESID 72 (V): 5.292 0.328 ----- 0.424 -0.322 0.771 RESID 73 (D): 2.018 -0.039 ----- 0.513 -2.495 0.621 RESID 74 (F): -2.325 -0.232 ----- -0.405 -0.608 -0.293 RESID 75 (D): -1.757 -0.297 ----- 0.224 0.390 -1.080 RESID 76 (E): 1.113 0.070 ----- -0.813 0.736 -0.281 RESID 77 (F): 1.243 -0.141 ----- -0.402 0.733 0.390 RESID 78 (L): 0.077 0.222 ----- 0.610 0.290 0.267 RESID 79 (V): -2.011 -0.329 ----- -0.271 -0.447 -0.609 RESID 80 (M): 0.231 -0.343 ----- 0.098 1.514 -0.255 RESID 81 (M): -1.946 -0.032 ----- -1.431 0.957 0.526 RESID 82 (V): -1.559 0.409 ----- -0.175 0.740 0.072 RESID 83 (R): -0.758 -0.347 ----- -0.432 -0.129 -0.555 RESID 84 (C): -0.575 0.221 ----- -1.793 0.532 -0.163 RESID 85 (M): ----- 0.208 ----- -0.728 1.417 ----- RESID 86 (K): 3.666 0.070 ----- -0.075 0.248 -0.282 RESID 87 (D): 3.989 0.405 ----- -1.538 2.166 -0.136 RESID 88 (D): -2.805 0.051 ----- 0.432 1.724 -0.212 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 82 Average Difference: 0.028 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 93 Average Difference: -0.027 +/- 0.250 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: 1.008 ppm Count: 87 Average Difference: 0.041 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 81 Average Difference: -0.277 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 82 Average Difference: -0.104 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.686 -0.030 RESID 2 (D): CA 54.796 54.796 55.119 -0.323 RESID 2 (D): CB 41.624 41.624 39.947 1.677 RESID 3 (D): N 122.846 122.846 120.845 2.001 RESID 3 (D): HA 4.489 4.489 4.415 0.074 RESID 3 (D): CA 55.825 55.825 56.846 -1.021 RESID 3 (D): CB 41.421 41.421 39.878 1.543 RESID 3 (D): H 8.509 8.509 8.770 -0.261 RESID 4 (I): N 119.356 119.356 120.117 -0.761 RESID 4 (I): HA 3.916 3.916 3.764 0.152 RESID 4 (I): CA 63.695 63.695 64.141 -0.446 RESID 4 (I): CB 37.856 37.856 38.011 -0.155 RESID 4 (I): H 8.227 8.227 8.030 0.197 RESID 5 (Y): N 121.143 121.143 119.790 1.353 RESID 5 (Y): HA 4.411 4.411 4.024 0.387 RESID 5 (Y): CA 60.139 60.139 61.889 -1.750 RESID 5 (Y): CB 37.788 37.788 38.187 -0.399 RESID 5 (Y): H 7.639 7.639 8.223 -0.584 RESID 6 (K): N 120.843 120.843 118.361 2.482 RESID 6 (K): HA 3.989 3.989 3.828 0.161 RESID 6 (K): CA 59.578 59.578 59.165 0.413 RESID 6 (K): CB 32.319 32.319 31.958 0.361 RESID 6 (K): H 7.929 7.929 8.204 -0.275 RESID 7 (A): N 120.497 120.497 121.260 -0.763 RESID 7 (A): HA 4.144 4.144 4.095 0.049 RESID 7 (A): CA 54.651 54.651 54.893 -0.242 RESID 7 (A): CB 17.978 17.978 18.026 -0.048 RESID 7 (A): H 7.934 7.934 8.006 -0.072 RESID 8 (A): N 119.953 119.953 121.430 -1.477 RESID 8 (A): HA 4.182 4.182 3.960 0.222 RESID 8 (A): CA 54.675 54.675 54.824 -0.149 RESID 8 (A): CB 18.473 18.473 18.129 0.344 RESID 8 (A): H 7.479 7.479 7.792 -0.313 RESID 9 (V): N 119.227 119.227 117.827 1.400 RESID 9 (V): HA 3.561 3.561 3.408 0.153 RESID 9 (V): CA 66.248 66.248 66.590 -0.342 RESID 9 (V): CB 32.064 32.064 31.593 0.471 RESID 9 (V): H 8.030 8.030 7.667 0.363 RESID 10 (E): N 118.451 118.451 119.585 -1.134 RESID 10 (E): HA 4.117 4.117 4.084 0.033 RESID 10 (E): CA 58.360 58.360 58.623 -0.263 RESID 10 (E): CB 29.549 29.549 29.721 -0.172 RESID 10 (E): H 7.763 7.763 7.897 -0.134 RESID 11 (Q): N 114.938 114.938 117.619 -2.681 RESID 11 (Q): HA 4.306 4.306 4.109 0.197 RESID 11 (Q): CA 55.612 55.612 56.679 -1.067 RESID 11 (Q): CB 29.388 29.388 28.721 0.667 RESID 11 (Q): H 7.405 7.405 7.774 -0.369 RESID 12 (L): N 120.828 120.828 120.252 0.576 RESID 12 (L): HA 4.531 4.531 4.035 0.496 RESID 12 (L): CA 55.320 55.320 55.721 -0.401 RESID 12 (L): CB 43.126 43.126 41.876 1.250 RESID 12 (L): H 7.385 7.385 7.065 0.320 RESID 13 (T): N 113.928 113.928 110.807 3.121 RESID 13 (T): HA 4.445 4.445 4.359 0.087 RESID 13 (T): CA 60.804 60.804 61.548 -0.744 RESID 13 (T): CB 71.151 71.151 70.110 1.041 RESID 13 (T): H 8.930 8.930 8.091 0.839 RESID 14 (E): N 121.720 121.720 122.916 -1.196 RESID 14 (E): HA 3.988 3.988 3.972 0.016 RESID 14 (E): CA 59.958 59.958 60.618 -0.660 RESID 14 (E): CB 29.275 29.275 29.494 -0.219 RESID 14 (E): H 9.028 9.028 8.982 0.046 RESID 15 (E): N 117.744 117.744 118.702 -0.958 RESID 15 (E): HA 4.063 4.063 4.089 -0.026 RESID 15 (E): CA 60.335 60.335 59.488 0.847 RESID 15 (E): CB 29.160 29.160 28.951 0.209 RESID 15 (E): H 8.651 8.651 8.681 -0.030 RESID 16 (Q): N 119.476 119.476 118.511 0.965 RESID 16 (Q): HA 3.812 3.812 4.326 -0.514 RESID 16 (Q): CA 59.109 59.109 58.437 0.672 RESID 16 (Q): CB 29.391 29.391 28.421 0.970 RESID 16 (Q): H 7.872 7.872 7.768 0.104 RESID 17 (K): N 118.609 118.609 119.870 -1.261 RESID 17 (K): HA 4.011 4.011 4.274 -0.263 RESID 17 (K): CA 61.873 61.873 59.242 2.631 RESID 17 (K): CB 32.149 32.149 32.080 0.069 RESID 17 (K): H 8.572 8.572 8.070 0.502 RESID 18 (N): N 117.908 117.908 118.928 -1.020 RESID 18 (N): HA 4.564 4.564 4.472 0.092 RESID 18 (N): CA 56.022 56.022 56.655 -0.633 RESID 18 (N): CB 37.884 37.884 38.814 -0.930 RESID 18 (N): H 8.581 8.581 8.462 0.119 RESID 19 (E): N 123.446 123.446 119.817 3.629 RESID 19 (E): HA 4.178 4.178 4.037 0.141 RESID 19 (E): CA 59.926 59.926 58.902 1.024 RESID 19 (E): CB 29.004 29.004 29.198 -0.194 RESID 19 (E): H 7.993 7.993 8.134 -0.141 RESID 20 (F): N 117.821 117.821 122.525 -4.704 RESID 20 (F): HA 4.922 4.922 4.183 0.739 RESID 20 (F): CA 59.844 59.844 60.351 -0.507 RESID 20 (F): CB 37.902 37.902 38.866 -0.964 RESID 20 (F): H 8.528 8.528 8.313 0.215 RESID 21 (K): N 122.656 122.656 118.760 3.896 RESID 21 (K): HA 4.029 4.029 2.952 1.077 RESID 21 (K): CA 58.695 58.695 59.251 -0.556 RESID 21 (K): CB 31.651 31.651 32.016 -0.365 RESID 21 (K): H 8.929 8.929 7.964 0.965 RESID 22 (A): N 121.479 121.479 120.995 0.484 RESID 22 (A): HA 4.206 4.206 4.078 0.128 RESID 22 (A): CA 55.100 55.100 54.846 0.254 RESID 22 (A): CB 17.866 17.866 18.090 -0.224 RESID 22 (A): H 7.799 7.799 7.457 0.342 RESID 23 (A): HA 4.083 4.083 4.106 -0.023 RESID 23 (A): CA 55.161 55.161 54.848 0.313 RESID 23 (A): CB 18.997 18.997 18.250 0.747 RESID 24 (F): N 121.493 121.493 118.907 2.586 RESID 24 (F): HA 3.473 3.473 3.723 -0.250 RESID 24 (F): CA 62.426 62.426 61.461 0.965 RESID 24 (F): CB 39.779 39.779 38.935 0.844 RESID 24 (F): H 9.053 9.053 8.087 0.966 RESID 25 (D): N 116.518 116.518 119.052 -2.534 RESID 25 (D): HA 4.229 4.229 4.286 -0.057 RESID 25 (D): CA 57.025 57.025 57.566 -0.541 RESID 25 (D): CB 39.863 39.863 40.945 -1.082 RESID 25 (D): H 8.512 8.512 7.791 0.721 RESID 26 (I): N 119.213 119.213 118.834 0.379 RESID 26 (I): HA 3.785 3.785 3.820 -0.035 RESID 26 (I): CA 63.688 63.688 64.088 -0.400 RESID 26 (I): CB 37.954 37.954 38.244 -0.290 RESID 26 (I): H 7.221 7.221 7.426 -0.205 RESID 27 (F): N 123.265 123.265 119.981 3.284 RESID 27 (F): HA 4.738 4.738 4.080 0.658 RESID 27 (F): CA 60.009 60.009 61.425 -1.417 RESID 27 (F): CB 40.310 40.310 39.175 1.135 RESID 27 (F): H 8.287 8.287 8.371 -0.084 RESID 28 (V): N 106.013 106.013 114.620 -8.607 RESID 28 (V): HA 3.973 3.973 4.145 -0.172 RESID 28 (V): CA 61.298 61.298 61.962 -0.664 RESID 28 (V): CB 31.579 31.579 29.861 1.718 RESID 28 (V): H 7.544 7.544 7.617 -0.073 RESID 29 (L): N 125.830 125.830 117.041 8.789 RESID 29 (L): HA 4.076 4.076 4.113 -0.037 RESID 29 (L): CA 57.516 57.516 57.039 0.477 RESID 29 (L): CB 41.577 41.577 40.753 0.824 RESID 29 (L): H 7.240 7.240 7.461 -0.221 RESID 30 (G): N 112.625 112.625 104.389 8.236 RESID 30 (G): CA 45.409 45.409 44.742 0.667 RESID 30 (G): H 8.879 8.879 7.634 1.245 RESID 31 (A): N 124.424 124.424 124.197 0.227 RESID 31 (A): HA 4.451 4.451 4.405 0.046 RESID 31 (A): CA 52.173 52.173 51.607 0.566 RESID 31 (A): CB 19.857 19.857 18.250 1.607 RESID 31 (A): H 8.077 8.077 8.626 -0.549 RESID 32 (E): N 125.293 125.293 123.661 1.632 RESID 32 (E): HA 4.086 4.086 3.983 0.103 RESID 32 (E): CA 59.108 59.108 58.894 0.214 RESID 32 (E): CB 29.826 29.826 29.846 -0.020 RESID 32 (E): H 9.216 9.216 8.384 0.832 RESID 33 (D): N 115.502 115.502 115.226 0.276 RESID 33 (D): HA 4.709 4.709 4.531 0.178 RESID 33 (D): CA 52.992 52.992 53.751 -0.758 RESID 33 (D): CB 41.078 41.078 39.788 1.290 RESID 33 (D): H 8.177 8.177 8.081 0.096 RESID 34 (G): N 105.896 105.896 108.469 -2.573 RESID 34 (G): CA 46.638 46.638 45.264 1.374 RESID 34 (G): H 7.588 7.588 7.657 -0.069 RESID 35 (C): N 114.179 114.179 118.766 -4.587 RESID 35 (C): HA 4.989 4.989 4.863 0.126 RESID 35 (C): CA 57.668 57.668 58.461 -0.793 RESID 35 (C): CB 31.737 31.737 29.475 2.262 RESID 35 (C): H 7.438 7.438 8.960 -1.522 RESID 36 (I): N 119.578 119.578 125.616 -6.038 RESID 36 (I): HA 3.706 3.706 4.804 -1.098 RESID 36 (I): CA 62.762 62.762 59.863 2.899 RESID 36 (I): CB 39.786 39.786 38.073 1.713 RESID 36 (I): H 8.847 8.847 8.862 -0.015 RESID 37 (S): N 126.282 126.282 120.068 6.214 RESID 37 (S): HA 5.059 5.059 4.987 0.072 RESID 37 (S): CA 57.226 57.226 55.899 1.327 RESID 37 (S): CB 66.983 66.983 65.508 1.475 RESID 37 (S): H 9.462 9.462 8.340 1.122 RESID 38 (T): N 112.015 112.015 115.224 -3.209 RESID 38 (T): HA 3.730 3.730 4.080 -0.350 RESID 38 (T): CA 66.443 66.443 65.802 0.641 RESID 38 (T): CB 67.740 67.740 68.603 -0.863 RESID 38 (T): H 8.796 8.796 8.791 0.005 RESID 39 (K): N 123.244 123.244 121.728 1.516 RESID 39 (K): HA 4.060 4.060 4.019 0.041 RESID 39 (K): CA 59.557 59.557 59.788 -0.231 RESID 39 (K): CB 32.240 32.240 32.116 0.124 RESID 39 (K): H 8.050 8.050 8.133 -0.083 RESID 40 (E): N 119.359 119.359 118.792 0.567 RESID 40 (E): HA 4.198 4.198 4.030 0.168 RESID 40 (E): CA 60.766 60.766 58.627 2.139 RESID 40 (E): CB 29.914 29.914 29.369 0.545 RESID 40 (E): H 7.750 7.750 7.812 -0.062 RESID 41 (L): N 119.256 119.256 120.909 -1.653 RESID 41 (L): HA 4.198 4.198 4.026 0.172 RESID 41 (L): CA 57.884 57.884 57.654 0.230 RESID 41 (L): CB 42.578 42.578 41.835 0.743 RESID 41 (L): H 8.349 8.349 8.193 0.156 RESID 42 (G): N 106.053 106.053 106.130 -0.077 RESID 42 (G): CA 48.140 48.140 47.180 0.960 RESID 42 (G): H 8.503 8.503 7.980 0.523 RESID 43 (K): N 120.946 120.946 122.199 -1.253 RESID 43 (K): HA 4.007 4.007 4.057 -0.050 RESID 43 (K): CA 59.961 59.961 58.801 1.160 RESID 43 (K): CB 32.374 32.374 32.377 -0.003 RESID 43 (K): H 7.319 7.319 7.510 -0.191 RESID 44 (V): N 119.639 119.639 120.069 -0.430 RESID 44 (V): HA 3.595 3.595 3.556 0.039 RESID 44 (V): CA 66.306 66.306 66.666 -0.360 RESID 44 (V): CB 31.792 31.792 31.789 0.003 RESID 44 (V): H 7.570 7.570 7.445 0.125 RESID 45 (M): N 116.846 116.846 117.500 -0.654 RESID 45 (M): HA 4.186 4.186 4.143 0.043 RESID 45 (M): CA 58.345 58.345 57.901 0.444 RESID 45 (M): CB 31.125 31.125 31.257 -0.132 RESID 45 (M): H 8.438 8.438 8.193 0.245 RESID 46 (R): N 118.762 118.762 119.638 -0.876 RESID 46 (R): HA 4.652 4.652 4.100 0.552 RESID 46 (R): CA 59.351 59.351 59.174 0.177 RESID 46 (R): CB 30.055 30.055 29.889 0.166 RESID 46 (R): H 8.114 8.114 7.665 0.449 RESID 47 (M): N 122.339 122.339 119.338 3.001 RESID 47 (M): HA 4.225 4.225 4.206 0.019 RESID 47 (M): CA 59.117 59.117 58.749 0.368 RESID 47 (M): CB 32.404 32.404 32.566 -0.162 RESID 47 (M): H 7.889 7.889 7.861 0.028 RESID 48 (L): N 117.654 117.654 117.232 0.422 RESID 48 (L): HA 4.408 4.408 4.293 0.115 RESID 48 (L): CA 54.657 54.657 55.032 -0.375 RESID 48 (L): CB 41.779 41.779 41.931 -0.152 RESID 48 (L): H 7.516 7.516 7.733 -0.217 RESID 49 (G): N 107.494 107.494 106.660 0.834 RESID 49 (G): CA 45.899 45.899 45.056 0.842 RESID 49 (G): H 7.875 7.875 7.638 0.237 RESID 50 (Q): N 118.165 118.165 119.564 -1.399 RESID 50 (Q): HA 4.504 4.504 4.503 0.001 RESID 50 (Q): CA 54.062 54.062 54.524 -0.462 RESID 50 (Q): CB 31.096 31.096 31.431 -0.335 RESID 50 (Q): H 8.025 8.025 8.235 -0.210 RESID 51 (N): N 116.752 116.752 120.759 -4.007 RESID 51 (N): HA 5.156 5.156 5.040 0.116 RESID 51 (N): CA 51.184 51.184 49.947 1.237 RESID 51 (N): CB 39.252 39.252 38.602 0.650 RESID 51 (N): H 8.706 8.706 8.607 0.099 RESID 52 (P): HA 4.771 4.771 4.721 0.050 RESID 52 (P): CA 62.223 62.223 62.607 -0.384 RESID 52 (P): CB 32.016 32.016 32.352 -0.336 RESID 53 (T): N 114.441 114.441 109.875 4.566 RESID 53 (T): HA 4.623 4.623 4.691 -0.068 RESID 53 (T): CA 60.314 60.314 59.116 1.198 RESID 53 (T): CB 68.422 68.422 69.535 -1.113 RESID 53 (T): H 8.899 8.899 8.149 0.750 RESID 54 (P): HA 4.181 4.181 4.093 0.088 RESID 54 (P): CA 66.187 66.187 65.862 0.325 RESID 54 (P): CB 31.768 31.768 31.525 0.243 RESID 55 (E): N 117.303 117.303 116.256 1.047 RESID 55 (E): HA 4.025 4.025 4.006 0.019 RESID 55 (E): CA 60.510 60.510 59.398 1.112 RESID 55 (E): CB 28.766 28.766 28.494 0.273 RESID 55 (E): H 8.751 8.751 8.997 -0.246 RESID 56 (E): N 121.627 121.627 120.229 1.398 RESID 56 (E): HA 3.997 3.997 4.302 -0.305 RESID 56 (E): CA 59.200 59.200 58.598 0.602 RESID 56 (E): CB 30.049 30.049 29.630 0.419 RESID 56 (E): H 7.813 7.813 7.983 -0.170 RESID 57 (L): N 118.921 118.921 120.345 -1.424 RESID 57 (L): HA 4.032 4.032 3.979 0.053 RESID 57 (L): CA 57.774 57.774 58.471 -0.697 RESID 57 (L): CB 42.648 42.648 41.556 1.093 RESID 57 (L): H 8.143 8.143 7.552 0.591 RESID 58 (Q): N 117.966 117.966 119.161 -1.195 RESID 58 (Q): HA 3.706 3.706 3.930 -0.224 RESID 58 (Q): CA 58.237 58.237 59.269 -1.032 RESID 58 (Q): CB 28.483 28.483 28.612 -0.129 RESID 58 (Q): H 8.001 8.001 8.213 -0.212 RESID 59 (E): N 119.177 119.177 120.282 -1.105 RESID 59 (E): HA 4.041 4.041 4.052 -0.011 RESID 59 (E): CA 59.638 59.638 59.178 0.459 RESID 59 (E): CB 29.430 29.430 29.465 -0.035 RESID 59 (E): H 7.935 7.935 7.807 0.128 RESID 60 (M): N 117.654 117.654 119.567 -1.913 RESID 60 (M): HA 3.936 3.936 4.356 -0.420 RESID 60 (M): CA 59.488 59.488 57.616 1.872 RESID 60 (M): CB 33.570 33.570 32.296 1.274 RESID 60 (M): H 7.640 7.640 8.177 -0.537 RESID 61 (I): N 118.132 118.132 118.842 -0.710 RESID 61 (I): HA 3.355 3.355 3.626 -0.271 RESID 61 (I): CA 64.391 64.391 65.423 -1.032 RESID 61 (I): CB 37.439 37.439 37.496 -0.057 RESID 61 (I): H 7.334 7.334 7.763 -0.429 RESID 62 (D): N 119.480 119.480 120.865 -1.385 RESID 62 (D): HA 4.274 4.274 4.241 0.033 RESID 62 (D): CA 57.424 57.424 57.431 -0.007 RESID 62 (D): CB 40.307 40.307 40.417 -0.110 RESID 62 (D): H 8.754 8.754 8.181 0.573 RESID 63 (E): N 116.032 116.032 118.747 -2.715 RESID 63 (E): HA 4.031 4.031 4.031 0.000 RESID 63 (E): CA 58.818 58.818 58.834 -0.016 RESID 63 (E): CB 30.459 30.459 29.907 0.552 RESID 63 (E): H 7.588 7.588 7.703 -0.115 RESID 64 (V): N 107.386 107.386 118.470 -11.084 RESID 64 (V): HA 4.526 4.526 4.027 0.499 RESID 64 (V): CA 60.594 60.594 62.574 -1.980 RESID 64 (V): CB 32.361 32.361 32.874 -0.513 RESID 64 (V): H 7.222 7.222 7.333 -0.111 RESID 65 (D): N 121.993 121.993 121.155 0.838 RESID 65 (D): HA 4.660 4.660 4.567 0.093 RESID 65 (D): CA 53.470 53.470 54.510 -1.040 RESID 65 (D): CB 40.397 40.397 41.294 -0.897 RESID 65 (D): H 7.576 7.576 8.285 -0.709 RESID 66 (E): N 128.234 128.234 124.881 3.353 RESID 66 (E): HA 4.180 4.180 4.209 -0.029 RESID 66 (E): CA 58.471 58.471 57.508 0.963 RESID 66 (E): CB 30.870 30.870 29.686 1.184 RESID 66 (E): H 8.586 8.586 8.643 -0.057 RESID 67 (D): N 114.535 114.535 117.577 -3.042 RESID 67 (D): HA 4.722 4.722 4.697 0.025 RESID 67 (D): CA 52.428 52.428 54.596 -2.168 RESID 67 (D): CB 40.337 40.337 41.158 -0.821 RESID 67 (D): H 7.969 7.969 8.848 -0.879 RESID 68 (G): N 108.961 108.961 108.398 0.563 RESID 68 (G): CA 47.178 47.178 45.919 1.259 RESID 68 (G): H 7.766 7.766 7.965 -0.199 RESID 69 (S): N 116.683 116.683 116.183 0.500 RESID 69 (S): HA 4.234 4.234 4.216 0.018 RESID 69 (S): CA 60.271 60.271 59.142 1.129 RESID 69 (S): CB 64.864 64.864 63.858 1.006 RESID 69 (S): H 8.469 8.469 7.797 0.672 RESID 70 (G): N 116.564 116.564 110.085 6.479 RESID 70 (G): CA 45.694 45.694 45.348 0.346 RESID 70 (G): H 10.834 10.834 8.693 2.141 RESID 71 (T): N 107.543 107.543 111.356 -3.813 RESID 71 (T): HA 4.891 4.891 4.978 -0.087 RESID 71 (T): CA 58.480 58.480 60.025 -1.545 RESID 71 (T): CB 73.920 73.920 72.628 1.292 RESID 71 (T): H 7.651 7.651 7.689 -0.038 RESID 72 (V): N 126.890 126.890 123.381 3.509 RESID 72 (V): HA 5.068 5.068 4.748 0.320 RESID 72 (V): CA 61.691 61.691 61.047 0.645 RESID 72 (V): CB 33.970 33.970 34.890 -0.920 RESID 72 (V): H 9.698 9.698 8.901 0.797 RESID 73 (D): N 129.120 129.120 126.773 2.347 RESID 73 (D): HA 5.154 5.154 4.964 0.190 RESID 73 (D): CA 52.448 52.448 52.829 -0.381 RESID 73 (D): CB 41.552 41.552 41.944 -0.392 RESID 73 (D): H 8.807 8.807 8.549 0.258 RESID 74 (F): N 118.110 118.110 118.657 -0.547 RESID 74 (F): HA 3.333 3.333 3.584 -0.251 RESID 74 (F): CA 61.653 61.653 62.174 -0.521 RESID 74 (F): CB 38.540 38.540 39.250 -0.710 RESID 74 (F): H 8.511 8.511 8.912 -0.401 RESID 75 (D): N 117.145 117.145 118.825 -1.680 RESID 75 (D): HA 3.981 3.981 4.442 -0.461 RESID 75 (D): CA 58.004 58.004 58.012 -0.008 RESID 75 (D): CB 40.342 40.342 40.182 0.160 RESID 75 (D): H 7.601 7.601 8.574 -0.973 RESID 76 (E): N 120.605 120.605 120.024 0.581 RESID 76 (E): HA 4.050 4.050 3.983 0.067 RESID 76 (E): CA 58.330 58.330 59.197 -0.866 RESID 76 (E): CB 30.095 30.095 29.568 0.527 RESID 76 (E): H 8.235 8.235 9.592 -1.357 RESID 77 (F): N 123.122 123.122 119.943 3.179 RESID 77 (F): HA 3.975 3.975 4.260 -0.285 RESID 77 (F): CA 60.508 60.508 61.540 -1.032 RESID 77 (F): CB 39.563 39.563 39.253 0.310 RESID 77 (F): H 8.983 8.983 7.984 0.999 RESID 78 (L): N 118.537 118.537 120.534 -1.997 RESID 78 (L): HA 3.289 3.289 3.672 -0.383 RESID 78 (L): CA 58.109 58.109 57.652 0.457 RESID 78 (L): CB 41.480 41.480 41.272 0.208 RESID 78 (L): H 7.842 7.842 7.518 0.324 RESID 79 (V): N 117.650 117.650 117.661 -0.011 RESID 79 (V): HA 3.271 3.271 3.852 -0.581 RESID 79 (V): CA 66.435 66.435 65.299 1.136 RESID 79 (V): CB 31.014 31.014 30.913 0.101 RESID 79 (V): H 6.834 6.834 8.346 -1.512 RESID 80 (M): N 120.117 120.117 120.518 -0.401 RESID 80 (M): HA 3.550 3.550 4.041 -0.491 RESID 80 (M): CA 59.506 59.506 58.926 0.580 RESID 80 (M): CB 34.002 34.002 32.101 1.901 RESID 80 (M): H 7.990 7.990 7.415 0.575 RESID 81 (M): N 116.622 116.622 118.232 -1.610 RESID 81 (M): HA 4.074 4.074 4.084 -0.010 RESID 81 (M): CA 56.657 56.657 57.779 -1.122 RESID 81 (M): CB 32.334 32.334 31.389 0.945 RESID 81 (M): H 8.148 8.148 7.483 0.665 RESID 82 (V): N 117.651 117.651 119.383 -1.732 RESID 82 (V): HA 3.934 3.934 3.676 0.258 RESID 82 (V): CA 66.177 66.177 65.628 0.549 RESID 82 (V): CB 31.243 31.243 30.626 0.617 RESID 82 (V): H 8.082 8.082 7.714 0.368 RESID 83 (R): N 120.226 120.226 120.146 0.080 RESID 83 (R): HA 3.821 3.821 4.051 -0.230 RESID 83 (R): CA 59.590 59.590 60.177 -0.587 RESID 83 (R): CB 29.982 29.982 30.025 -0.043 RESID 83 (R): H 8.086 8.086 8.434 -0.348 RESID 84 (C): N 115.892 115.892 117.357 -1.465 RESID 84 (C): HA 4.434 4.434 4.203 0.231 RESID 84 (C): CA 61.537 61.537 61.360 0.177 RESID 84 (C): CB 27.440 27.440 26.720 0.720 RESID 84 (C): H 7.754 7.754 7.978 -0.224 RESID 85 (M): HA 4.416 4.416 4.149 0.267 RESID 85 (M): CA 57.720 57.720 58.051 -0.331 RESID 85 (M): CB 34.275 34.275 32.596 1.679 RESID 86 (K): N 119.961 119.961 118.472 1.489 RESID 86 (K): HA 4.348 4.348 4.185 0.163 RESID 86 (K): CA 56.728 56.728 57.604 -0.876 RESID 86 (K): CB 33.369 33.369 33.169 0.200 RESID 86 (K): H 7.886 7.886 7.955 -0.069 RESID 87 (D): N 121.700 121.700 120.087 1.613 RESID 87 (D): HA 4.721 4.721 4.625 0.096 RESID 87 (D): CA 54.582 54.582 55.264 -0.681 RESID 87 (D): CB 41.302 41.302 41.149 0.153 RESID 87 (D): H 8.219 8.219 8.192 0.027 RESID 88 (D): N 121.739 121.739 123.014 -1.275 RESID 88 (D): HA 4.732 4.732 4.773 -0.041 RESID 88 (D): CA 54.254 54.254 53.005 1.249 RESID 88 (D): CB 41.348 41.348 40.384 0.964 RESID 88 (D): H 8.256 8.256 8.484 -0.228 N HA C CA CB H RESID 3 (D): 2.001 0.074 ----- -1.021 1.543 -0.261 RESID 4 (I): -0.761 0.152 ----- -0.446 -0.155 0.197 RESID 5 (Y): 1.353 0.387 ----- -1.750 -0.399 -0.584 RESID 6 (K): 2.482 0.161 ----- 0.413 0.361 -0.275 RESID 7 (A): -0.763 0.049 ----- -0.242 -0.048 -0.072 RESID 8 (A): -1.477 0.222 ----- -0.149 0.344 -0.313 RESID 9 (V): 1.400 0.153 ----- -0.342 0.471 0.363 RESID 10 (E): -1.134 0.033 ----- -0.263 -0.172 -0.134 RESID 11 (Q): -2.681 0.197 ----- -1.067 0.667 -0.369 RESID 12 (L): 0.576 0.496 ----- -0.401 1.250 0.320 RESID 13 (T): 3.121 0.087 ----- -0.744 1.041 0.839 RESID 14 (E): -1.196 0.016 ----- -0.660 -0.219 0.046 RESID 15 (E): -0.958 -0.026 ----- 0.847 0.209 -0.030 RESID 16 (Q): 0.965 -0.514 ----- 0.672 0.970 0.104 RESID 17 (K): -1.261 -0.263 ----- 2.631 0.069 0.502 RESID 18 (N): -1.020 0.092 ----- -0.633 -0.930 0.119 RESID 19 (E): 3.629 0.141 ----- 1.024 -0.194 -0.141 RESID 20 (F): -4.704 0.739 ----- -0.507 -0.964 0.215 RESID 21 (K): 3.896 1.077 ----- -0.556 -0.365 0.965 RESID 22 (A): 0.484 0.128 ----- 0.254 -0.224 0.342 RESID 23 (A): ----- -0.023 ----- 0.313 0.747 ----- RESID 24 (F): 2.586 -0.250 ----- 0.965 0.844 0.966 RESID 25 (D): -2.534 -0.057 ----- -0.541 -1.082 0.721 RESID 26 (I): 0.379 -0.035 ----- -0.400 -0.290 -0.205 RESID 27 (F): 3.284 0.658 ----- -1.417 1.135 -0.084 RESID 28 (V): -8.607 -0.172 ----- -0.664 1.718 -0.073 RESID 29 (L): 8.789 -0.037 ----- 0.477 0.824 -0.221 RESID 30 (G): 8.236 ----- ----- 0.667 ----- 1.245 RESID 31 (A): 0.227 0.046 ----- 0.566 1.607 -0.549 RESID 32 (E): 1.632 0.103 ----- 0.214 -0.020 0.832 RESID 33 (D): 0.276 0.178 ----- -0.758 1.290 0.096 RESID 34 (G): -2.573 ----- ----- 1.374 ----- -0.069 RESID 35 (C): -4.587 0.126 ----- -0.793 2.262 -1.522 RESID 36 (I): -6.038 -1.098 ----- 2.899 1.713 -0.015 RESID 37 (S): 6.214 0.072 ----- 1.327 1.475 1.122 RESID 38 (T): -3.209 -0.350 ----- 0.641 -0.863 0.005 RESID 39 (K): 1.516 0.041 ----- -0.231 0.124 -0.083 RESID 40 (E): 0.567 0.168 ----- 2.139 0.545 -0.062 RESID 41 (L): -1.653 0.172 ----- 0.230 0.743 0.156 RESID 42 (G): -0.077 ----- ----- 0.960 ----- 0.523 RESID 43 (K): -1.253 -0.050 ----- 1.160 -0.003 -0.191 RESID 44 (V): -0.430 0.039 ----- -0.360 0.003 0.125 RESID 45 (M): -0.654 0.043 ----- 0.444 -0.132 0.245 RESID 46 (R): -0.876 0.552 ----- 0.177 0.166 0.449 RESID 47 (M): 3.001 0.019 ----- 0.368 -0.162 0.028 RESID 48 (L): 0.422 0.115 ----- -0.375 -0.152 -0.217 RESID 49 (G): 0.834 ----- ----- 0.842 ----- 0.237 RESID 50 (Q): -1.399 0.001 ----- -0.462 -0.335 -0.210 RESID 51 (N): -4.007 0.116 ----- 1.237 0.650 0.099 RESID 52 (P): ----- 0.050 ----- -0.384 -0.336 ----- RESID 53 (T): 4.566 -0.068 ----- 1.198 -1.113 0.750 RESID 54 (P): ----- 0.088 ----- 0.325 0.243 ----- RESID 55 (E): 1.047 0.019 ----- 1.112 0.273 -0.246 RESID 56 (E): 1.398 -0.305 ----- 0.602 0.419 -0.170 RESID 57 (L): -1.424 0.053 ----- -0.697 1.093 0.591 RESID 58 (Q): -1.195 -0.224 ----- -1.032 -0.129 -0.212 RESID 59 (E): -1.105 -0.011 ----- 0.459 -0.035 0.128 RESID 60 (M): -1.913 -0.420 ----- 1.872 1.274 -0.537 RESID 61 (I): -0.710 -0.271 ----- -1.032 -0.057 -0.429 RESID 62 (D): -1.385 0.033 ----- -0.007 -0.110 0.573 RESID 63 (E): -2.715 0.000 ----- -0.016 0.552 -0.115 RESID 64 (V): -11.084 0.499 ----- -1.980 -0.513 -0.111 RESID 65 (D): 0.838 0.093 ----- -1.040 -0.897 -0.709 RESID 66 (E): 3.353 -0.029 ----- 0.963 1.184 -0.057 RESID 67 (D): -3.042 0.025 ----- -2.168 -0.821 -0.879 RESID 68 (G): 0.563 ----- ----- 1.259 ----- -0.199 RESID 69 (S): 0.500 0.018 ----- 1.129 1.006 0.672 RESID 70 (G): 6.479 ----- ----- 0.346 ----- 2.141 RESID 71 (T): -3.813 -0.087 ----- -1.545 1.292 -0.038 RESID 72 (V): 3.509 0.320 ----- 0.645 -0.920 0.797 RESID 73 (D): 2.347 0.190 ----- -0.381 -0.392 0.258 RESID 74 (F): -0.547 -0.251 ----- -0.521 -0.710 -0.401 RESID 75 (D): -1.680 -0.461 ----- -0.008 0.160 -0.973 RESID 76 (E): 0.581 0.067 ----- -0.866 0.527 -1.357 RESID 77 (F): 3.179 -0.285 ----- -1.032 0.310 0.999 RESID 78 (L): -1.997 -0.383 ----- 0.457 0.208 0.324 RESID 79 (V): -0.011 -0.581 ----- 1.136 0.101 -1.512 RESID 80 (M): -0.401 -0.491 ----- 0.580 1.901 0.575 RESID 81 (M): -1.610 -0.010 ----- -1.122 0.945 0.665 RESID 82 (V): -1.732 0.258 ----- 0.549 0.617 0.368 RESID 83 (R): 0.080 -0.230 ----- -0.587 -0.043 -0.348 RESID 84 (C): -1.465 0.231 ----- 0.177 0.720 -0.224 RESID 85 (M): ----- 0.267 ----- -0.331 1.679 ----- RESID 86 (K): 1.489 0.163 ----- -0.876 0.200 -0.069 RESID 87 (D): 1.613 0.096 ----- -0.681 0.153 0.027 RESID 88 (D): -1.275 -0.041 ----- 1.249 0.964 -0.228 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 82 Average Difference: 0.043 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 93 Average Difference: -0.045 +/- 0.293 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: 0.964 ppm Count: 87 Average Difference: -0.063 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 81 Average Difference: -0.339 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 82 Average Difference: -0.064 +/- 0.584 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.762 -0.106 RESID 2 (D): CA 54.796 54.796 54.023 0.773 RESID 2 (D): CB 41.624 41.624 39.486 2.138 RESID 3 (D): N 122.846 122.846 122.673 0.173 RESID 3 (D): HA 4.489 4.489 4.406 0.083 RESID 3 (D): CA 55.825 55.825 56.913 -1.088 RESID 3 (D): CB 41.421 41.421 41.344 0.077 RESID 3 (D): H 8.509 8.509 8.147 0.362 RESID 4 (I): N 119.356 119.356 120.465 -1.109 RESID 4 (I): HA 3.916 3.916 3.654 0.262 RESID 4 (I): CA 63.695 63.695 65.213 -1.518 RESID 4 (I): CB 37.856 37.856 37.837 0.019 RESID 4 (I): H 8.227 8.227 8.108 0.119 RESID 5 (Y): N 121.143 121.143 119.318 1.825 RESID 5 (Y): HA 4.411 4.411 4.016 0.395 RESID 5 (Y): CA 60.139 60.139 62.002 -1.863 RESID 5 (Y): CB 37.788 37.788 37.832 -0.044 RESID 5 (Y): H 7.639 7.639 8.196 -0.557 RESID 6 (K): N 120.843 120.843 119.280 1.563 RESID 6 (K): HA 3.989 3.989 3.899 0.090 RESID 6 (K): CA 59.578 59.578 59.104 0.474 RESID 6 (K): CB 32.319 32.319 31.895 0.424 RESID 6 (K): H 7.929 7.929 7.854 0.075 RESID 7 (A): N 120.497 120.497 121.036 -0.539 RESID 7 (A): HA 4.144 4.144 4.133 0.011 RESID 7 (A): CA 54.651 54.651 54.877 -0.226 RESID 7 (A): CB 17.978 17.978 18.112 -0.134 RESID 7 (A): H 7.934 7.934 8.117 -0.183 RESID 8 (A): N 119.953 119.953 121.917 -1.964 RESID 8 (A): HA 4.182 4.182 3.909 0.273 RESID 8 (A): CA 54.675 54.675 54.794 -0.119 RESID 8 (A): CB 18.473 18.473 18.292 0.181 RESID 8 (A): H 7.479 7.479 7.928 -0.449 RESID 9 (V): N 119.227 119.227 118.217 1.010 RESID 9 (V): HA 3.561 3.561 3.494 0.067 RESID 9 (V): CA 66.248 66.248 66.874 -0.626 RESID 9 (V): CB 32.064 32.064 31.687 0.377 RESID 9 (V): H 8.030 8.030 8.223 -0.193 RESID 10 (E): N 118.451 118.451 118.149 0.302 RESID 10 (E): HA 4.117 4.117 4.012 0.105 RESID 10 (E): CA 58.360 58.360 58.591 -0.231 RESID 10 (E): CB 29.549 29.549 29.232 0.317 RESID 10 (E): H 7.763 7.763 7.949 -0.186 RESID 11 (Q): N 114.938 114.938 116.926 -1.988 RESID 11 (Q): HA 4.306 4.306 4.099 0.207 RESID 11 (Q): CA 55.612 55.612 56.796 -1.184 RESID 11 (Q): CB 29.388 29.388 29.064 0.324 RESID 11 (Q): H 7.405 7.405 7.796 -0.391 RESID 12 (L): N 120.828 120.828 120.844 -0.016 RESID 12 (L): HA 4.531 4.531 4.133 0.398 RESID 12 (L): CA 55.320 55.320 55.130 0.190 RESID 12 (L): CB 43.126 43.126 42.266 0.860 RESID 12 (L): H 7.385 7.385 7.305 0.080 RESID 13 (T): N 113.928 113.928 113.805 0.123 RESID 13 (T): HA 4.445 4.445 4.407 0.038 RESID 13 (T): CA 60.804 60.804 60.679 0.125 RESID 13 (T): CB 71.151 71.151 70.239 0.912 RESID 13 (T): H 8.930 8.930 7.994 0.936 RESID 14 (E): N 121.720 121.720 120.964 0.756 RESID 14 (E): HA 3.988 3.988 3.995 -0.007 RESID 14 (E): CA 59.958 59.958 60.672 -0.714 RESID 14 (E): CB 29.275 29.275 29.173 0.102 RESID 14 (E): H 9.028 9.028 8.915 0.113 RESID 15 (E): N 117.744 117.744 118.696 -0.952 RESID 15 (E): HA 4.063 4.063 3.980 0.083 RESID 15 (E): CA 60.335 60.335 59.502 0.833 RESID 15 (E): CB 29.160 29.160 29.198 -0.038 RESID 15 (E): H 8.651 8.651 8.567 0.084 RESID 16 (Q): N 119.476 119.476 119.137 0.339 RESID 16 (Q): HA 3.812 3.812 4.003 -0.191 RESID 16 (Q): CA 59.109 59.109 58.730 0.379 RESID 16 (Q): CB 29.391 29.391 28.389 1.002 RESID 16 (Q): H 7.872 7.872 7.672 0.200 RESID 17 (K): N 118.609 118.609 120.039 -1.430 RESID 17 (K): HA 4.011 4.011 4.208 -0.197 RESID 17 (K): CA 61.873 61.873 59.439 2.434 RESID 17 (K): CB 32.149 32.149 32.034 0.115 RESID 17 (K): H 8.572 8.572 8.338 0.234 RESID 18 (N): N 117.908 117.908 118.663 -0.755 RESID 18 (N): HA 4.564 4.564 4.576 -0.012 RESID 18 (N): CA 56.022 56.022 56.118 -0.096 RESID 18 (N): CB 37.884 37.884 37.934 -0.050 RESID 18 (N): H 8.581 8.581 8.289 0.292 RESID 19 (E): N 123.446 123.446 120.762 2.684 RESID 19 (E): HA 4.178 4.178 4.047 0.131 RESID 19 (E): CA 59.926 59.926 59.349 0.577 RESID 19 (E): CB 29.004 29.004 29.243 -0.239 RESID 19 (E): H 7.993 7.993 8.184 -0.191 RESID 20 (F): N 117.821 117.821 119.200 -1.379 RESID 20 (F): HA 4.922 4.922 4.390 0.532 RESID 20 (F): CA 59.844 59.844 61.396 -1.552 RESID 20 (F): CB 37.902 37.902 38.758 -0.856 RESID 20 (F): H 8.528 8.528 8.315 0.213 RESID 21 (K): N 122.656 122.656 120.966 1.690 RESID 21 (K): HA 4.029 4.029 4.289 -0.260 RESID 21 (K): CA 58.695 58.695 59.999 -1.304 RESID 21 (K): CB 31.651 31.651 32.561 -0.910 RESID 21 (K): H 8.929 8.929 8.664 0.265 RESID 22 (A): N 121.479 121.479 121.162 0.317 RESID 22 (A): HA 4.206 4.206 4.187 0.019 RESID 22 (A): CA 55.100 55.100 54.935 0.165 RESID 22 (A): CB 17.866 17.866 18.384 -0.518 RESID 22 (A): H 7.799 7.799 8.095 -0.296 RESID 23 (A): HA 4.083 4.083 4.155 -0.072 RESID 23 (A): CA 55.161 55.161 54.772 0.389 RESID 23 (A): CB 18.997 18.997 18.358 0.639 RESID 24 (F): N 121.493 121.493 119.042 2.451 RESID 24 (F): HA 3.473 3.473 3.743 -0.270 RESID 24 (F): CA 62.426 62.426 60.953 1.473 RESID 24 (F): CB 39.779 39.779 39.038 0.741 RESID 24 (F): H 9.053 9.053 8.583 0.470 RESID 25 (D): N 116.518 116.518 117.837 -1.319 RESID 25 (D): HA 4.229 4.229 4.307 -0.078 RESID 25 (D): CA 57.025 57.025 57.495 -0.470 RESID 25 (D): CB 39.863 39.863 40.528 -0.665 RESID 25 (D): H 8.512 8.512 8.049 0.463 RESID 26 (I): N 119.213 119.213 118.409 0.804 RESID 26 (I): HA 3.785 3.785 3.872 -0.087 RESID 26 (I): CA 63.688 63.688 63.609 0.079 RESID 26 (I): CB 37.954 37.954 38.391 -0.437 RESID 26 (I): H 7.221 7.221 7.274 -0.053 RESID 27 (F): N 123.265 123.265 119.537 3.728 RESID 27 (F): HA 4.738 4.738 4.136 0.602 RESID 27 (F): CA 60.009 60.009 60.771 -0.762 RESID 27 (F): CB 40.310 40.310 38.865 1.445 RESID 27 (F): H 8.287 8.287 8.171 0.116 RESID 28 (V): N 106.013 106.013 113.509 -7.496 RESID 28 (V): HA 3.973 3.973 3.869 0.104 RESID 28 (V): CA 61.298 61.298 60.932 0.366 RESID 28 (V): CB 31.579 31.579 29.740 1.839 RESID 28 (V): H 7.544 7.544 7.472 0.072 RESID 29 (L): N 125.830 125.830 118.806 7.024 RESID 29 (L): HA 4.076 4.076 4.100 -0.024 RESID 29 (L): CA 57.516 57.516 56.419 1.097 RESID 29 (L): CB 41.577 41.577 40.187 1.390 RESID 29 (L): H 7.240 7.240 7.424 -0.184 RESID 30 (G): N 112.625 112.625 109.469 3.156 RESID 30 (G): CA 45.409 45.409 44.759 0.650 RESID 30 (G): H 8.879 8.879 8.116 0.763 RESID 31 (A): N 124.424 124.424 125.259 -0.835 RESID 31 (A): HA 4.451 4.451 4.395 0.056 RESID 31 (A): CA 52.173 52.173 50.932 1.241 RESID 31 (A): CB 19.857 19.857 18.301 1.556 RESID 31 (A): H 8.077 8.077 8.147 -0.070 RESID 32 (E): N 125.293 125.293 124.839 0.454 RESID 32 (E): HA 4.086 4.086 4.000 0.086 RESID 32 (E): CA 59.108 59.108 59.185 -0.077 RESID 32 (E): CB 29.826 29.826 29.428 0.398 RESID 32 (E): H 9.216 9.216 8.451 0.765 RESID 33 (D): N 115.502 115.502 117.113 -1.611 RESID 33 (D): HA 4.709 4.709 4.529 0.180 RESID 33 (D): CA 52.992 52.992 54.566 -1.574 RESID 33 (D): CB 41.078 41.078 40.751 0.327 RESID 33 (D): H 8.177 8.177 8.173 0.004 RESID 34 (G): N 105.896 105.896 107.374 -1.478 RESID 34 (G): CA 46.638 46.638 45.504 1.134 RESID 34 (G): H 7.588 7.588 8.082 -0.494 RESID 35 (C): N 114.179 114.179 118.158 -3.979 RESID 35 (C): HA 4.989 4.989 5.056 -0.067 RESID 35 (C): CA 57.668 57.668 57.979 -0.311 RESID 35 (C): CB 31.737 31.737 30.441 1.296 RESID 35 (C): H 7.438 7.438 7.526 -0.088 RESID 36 (I): N 119.578 119.578 125.478 -5.900 RESID 36 (I): HA 3.706 3.706 4.313 -0.607 RESID 36 (I): CA 62.762 62.762 61.285 1.476 RESID 36 (I): CB 39.786 39.786 38.941 0.845 RESID 36 (I): H 8.847 8.847 8.461 0.386 RESID 37 (S): N 126.282 126.282 122.118 4.164 RESID 37 (S): HA 5.059 5.059 5.060 -0.001 RESID 37 (S): CA 57.226 57.226 56.529 0.697 RESID 37 (S): CB 66.983 66.983 65.987 0.995 RESID 37 (S): H 9.462 9.462 8.595 0.867 RESID 38 (T): N 112.015 112.015 113.021 -1.006 RESID 38 (T): HA 3.730 3.730 4.119 -0.389 RESID 38 (T): CA 66.443 66.443 65.370 1.073 RESID 38 (T): CB 67.740 67.740 68.341 -0.601 RESID 38 (T): H 8.796 8.796 8.900 -0.104 RESID 39 (K): N 123.244 123.244 121.975 1.269 RESID 39 (K): HA 4.060 4.060 4.045 0.015 RESID 39 (K): CA 59.557 59.557 59.506 0.051 RESID 39 (K): CB 32.240 32.240 32.253 -0.013 RESID 39 (K): H 8.050 8.050 7.576 0.474 RESID 40 (E): N 119.359 119.359 120.242 -0.883 RESID 40 (E): HA 4.198 4.198 4.027 0.171 RESID 40 (E): CA 60.766 60.766 58.988 1.778 RESID 40 (E): CB 29.914 29.914 29.342 0.572 RESID 40 (E): H 7.750 7.750 7.835 -0.085 RESID 41 (L): N 119.256 119.256 120.397 -1.141 RESID 41 (L): HA 4.198 4.198 4.019 0.179 RESID 41 (L): CA 57.884 57.884 57.828 0.056 RESID 41 (L): CB 42.578 42.578 41.663 0.915 RESID 41 (L): H 8.349 8.349 8.358 -0.009 RESID 42 (G): N 106.053 106.053 106.437 -0.384 RESID 42 (G): CA 48.140 48.140 47.186 0.954 RESID 42 (G): H 8.503 8.503 8.015 0.488 RESID 43 (K): N 120.946 120.946 122.463 -1.517 RESID 43 (K): HA 4.007 4.007 3.964 0.043 RESID 43 (K): CA 59.961 59.961 59.244 0.717 RESID 43 (K): CB 32.374 32.374 32.286 0.088 RESID 43 (K): H 7.319 7.319 7.480 -0.161 RESID 44 (V): N 119.639 119.639 120.444 -0.805 RESID 44 (V): HA 3.595 3.595 3.616 -0.021 RESID 44 (V): CA 66.306 66.306 66.478 -0.172 RESID 44 (V): CB 31.792 31.792 31.378 0.414 RESID 44 (V): H 7.570 7.570 7.522 0.048 RESID 45 (M): N 116.846 116.846 117.736 -0.890 RESID 45 (M): HA 4.186 4.186 4.084 0.102 RESID 45 (M): CA 58.345 58.345 57.928 0.417 RESID 45 (M): CB 31.125 31.125 31.451 -0.326 RESID 45 (M): H 8.438 8.438 7.961 0.477 RESID 46 (R): N 118.762 118.762 120.786 -2.024 RESID 46 (R): HA 4.652 4.652 4.363 0.289 RESID 46 (R): CA 59.351 59.351 59.285 0.066 RESID 46 (R): CB 30.055 30.055 30.024 0.031 RESID 46 (R): H 8.114 8.114 8.024 0.090 RESID 47 (M): N 122.339 122.339 120.221 2.118 RESID 47 (M): HA 4.225 4.225 4.170 0.055 RESID 47 (M): CA 59.117 59.117 58.586 0.531 RESID 47 (M): CB 32.404 32.404 32.607 -0.203 RESID 47 (M): H 7.889 7.889 7.617 0.272 RESID 48 (L): N 117.654 117.654 116.814 0.840 RESID 48 (L): HA 4.408 4.408 4.260 0.148 RESID 48 (L): CA 54.657 54.657 55.208 -0.551 RESID 48 (L): CB 41.779 41.779 42.134 -0.355 RESID 48 (L): H 7.516 7.516 7.671 -0.155 RESID 49 (G): N 107.494 107.494 105.663 1.831 RESID 49 (G): CA 45.899 45.899 44.705 1.194 RESID 49 (G): H 7.875 7.875 7.765 0.110 RESID 50 (Q): N 118.165 118.165 120.600 -2.435 RESID 50 (Q): HA 4.504 4.504 4.534 -0.030 RESID 50 (Q): CA 54.062 54.062 54.048 0.014 RESID 50 (Q): CB 31.096 31.096 30.720 0.376 RESID 50 (Q): H 8.025 8.025 8.296 -0.271 RESID 51 (N): N 116.752 116.752 122.441 -5.689 RESID 51 (N): HA 5.156 5.156 5.110 0.046 RESID 51 (N): CA 51.184 51.184 51.177 0.007 RESID 51 (N): CB 39.252 39.252 38.923 0.328 RESID 51 (N): H 8.706 8.706 8.586 0.120 RESID 52 (P): HA 4.771 4.771 4.556 0.215 RESID 52 (P): CA 62.223 62.223 62.807 -0.584 RESID 52 (P): CB 32.016 32.016 32.236 -0.220 RESID 53 (T): N 114.441 114.441 107.788 6.653 RESID 53 (T): HA 4.623 4.623 4.751 -0.128 RESID 53 (T): CA 60.314 60.314 59.033 1.281 RESID 53 (T): CB 68.422 68.422 69.650 -1.228 RESID 53 (T): H 8.899 8.899 7.774 1.125 RESID 54 (P): HA 4.181 4.181 4.159 0.022 RESID 54 (P): CA 66.187 66.187 65.861 0.326 RESID 54 (P): CB 31.768 31.768 31.782 -0.014 RESID 55 (E): N 117.303 117.303 116.934 0.369 RESID 55 (E): HA 4.025 4.025 4.031 -0.006 RESID 55 (E): CA 60.510 60.510 59.836 0.674 RESID 55 (E): CB 28.766 28.766 29.133 -0.367 RESID 55 (E): H 8.751 8.751 8.912 -0.161 RESID 56 (E): N 121.627 121.627 119.518 2.109 RESID 56 (E): HA 3.997 3.997 4.116 -0.119 RESID 56 (E): CA 59.200 59.200 58.745 0.455 RESID 56 (E): CB 30.049 30.049 29.435 0.614 RESID 56 (E): H 7.813 7.813 7.611 0.202 RESID 57 (L): N 118.921 118.921 119.934 -1.013 RESID 57 (L): HA 4.032 4.032 4.019 0.013 RESID 57 (L): CA 57.774 57.774 57.934 -0.160 RESID 57 (L): CB 42.648 42.648 41.579 1.069 RESID 57 (L): H 8.143 8.143 8.427 -0.284 RESID 58 (Q): N 117.966 117.966 118.793 -0.827 RESID 58 (Q): HA 3.706 3.706 3.970 -0.264 RESID 58 (Q): CA 58.237 58.237 58.677 -0.440 RESID 58 (Q): CB 28.483 28.483 28.161 0.322 RESID 58 (Q): H 8.001 8.001 8.384 -0.383 RESID 59 (E): N 119.177 119.177 120.580 -1.403 RESID 59 (E): HA 4.041 4.041 4.093 -0.052 RESID 59 (E): CA 59.638 59.638 58.769 0.869 RESID 59 (E): CB 29.430 29.430 29.167 0.263 RESID 59 (E): H 7.935 7.935 7.806 0.129 RESID 60 (M): N 117.654 117.654 119.853 -2.199 RESID 60 (M): HA 3.936 3.936 4.302 -0.366 RESID 60 (M): CA 59.488 59.488 59.156 0.332 RESID 60 (M): CB 33.570 33.570 32.703 0.867 RESID 60 (M): H 7.640 7.640 7.611 0.029 RESID 61 (I): N 118.132 118.132 119.181 -1.049 RESID 61 (I): HA 3.355 3.355 3.567 -0.212 RESID 61 (I): CA 64.391 64.391 64.951 -0.560 RESID 61 (I): CB 37.439 37.439 37.779 -0.340 RESID 61 (I): H 7.334 7.334 7.709 -0.375 RESID 62 (D): N 119.480 119.480 120.062 -0.582 RESID 62 (D): HA 4.274 4.274 4.403 -0.129 RESID 62 (D): CA 57.424 57.424 57.012 0.412 RESID 62 (D): CB 40.307 40.307 39.999 0.307 RESID 62 (D): H 8.754 8.754 7.989 0.765 RESID 63 (E): N 116.032 116.032 118.266 -2.234 RESID 63 (E): HA 4.031 4.031 4.100 -0.069 RESID 63 (E): CA 58.818 58.818 58.670 0.148 RESID 63 (E): CB 30.459 30.459 30.007 0.452 RESID 63 (E): H 7.588 7.588 7.870 -0.282 RESID 64 (V): N 107.386 107.386 111.189 -3.803 RESID 64 (V): HA 4.526 4.526 4.324 0.202 RESID 64 (V): CA 60.594 60.594 61.713 -1.119 RESID 64 (V): CB 32.361 32.361 32.875 -0.514 RESID 64 (V): H 7.222 7.222 7.394 -0.172 RESID 65 (D): N 121.993 121.993 121.817 0.176 RESID 65 (D): HA 4.660 4.660 4.908 -0.248 RESID 65 (D): CA 53.470 53.470 53.172 0.298 RESID 65 (D): CB 40.397 40.397 41.433 -1.036 RESID 65 (D): H 7.576 7.576 7.815 -0.239 RESID 66 (E): N 128.234 128.234 126.366 1.868 RESID 66 (E): HA 4.180 4.180 4.028 0.152 RESID 66 (E): CA 58.471 58.471 58.898 -0.427 RESID 66 (E): CB 30.870 30.870 30.084 0.786 RESID 66 (E): H 8.586 8.586 8.337 0.249 RESID 67 (D): N 114.535 114.535 115.131 -0.596 RESID 67 (D): HA 4.722 4.722 4.577 0.145 RESID 67 (D): CA 52.428 52.428 53.653 -1.225 RESID 67 (D): CB 40.337 40.337 40.478 -0.141 RESID 67 (D): H 7.969 7.969 7.926 0.043 RESID 68 (G): N 108.961 108.961 108.018 0.943 RESID 68 (G): CA 47.178 47.178 45.949 1.229 RESID 68 (G): H 7.766 7.766 8.387 -0.621 RESID 69 (S): N 116.683 116.683 116.927 -0.244 RESID 69 (S): HA 4.234 4.234 4.237 -0.003 RESID 69 (S): CA 60.271 60.271 59.782 0.488 RESID 69 (S): CB 64.864 64.864 63.931 0.932 RESID 69 (S): H 8.469 8.469 9.044 -0.575 RESID 70 (G): N 116.564 116.564 110.597 5.967 RESID 70 (G): CA 45.694 45.694 45.456 0.237 RESID 70 (G): H 10.834 10.834 9.177 1.657 RESID 71 (T): N 107.543 107.543 109.940 -2.397 RESID 71 (T): HA 4.891 4.891 5.079 -0.188 RESID 71 (T): CA 58.480 58.480 59.424 -0.944 RESID 71 (T): CB 73.920 73.920 72.652 1.268 RESID 71 (T): H 7.651 7.651 7.692 -0.041 RESID 72 (V): N 126.890 126.890 122.802 4.088 RESID 72 (V): HA 5.068 5.068 4.821 0.247 RESID 72 (V): CA 61.691 61.691 61.145 0.546 RESID 72 (V): CB 33.970 33.970 34.113 -0.143 RESID 72 (V): H 9.698 9.698 8.820 0.878 RESID 73 (D): N 129.120 129.120 127.165 1.955 RESID 73 (D): HA 5.154 5.154 5.109 0.045 RESID 73 (D): CA 52.448 52.448 52.829 -0.381 RESID 73 (D): CB 41.552 41.552 42.953 -1.401 RESID 73 (D): H 8.807 8.807 8.176 0.631 RESID 74 (F): N 118.110 118.110 120.898 -2.788 RESID 74 (F): HA 3.333 3.333 3.688 -0.355 RESID 74 (F): CA 61.653 61.653 62.260 -0.607 RESID 74 (F): CB 38.540 38.540 39.339 -0.799 RESID 74 (F): H 8.511 8.511 8.890 -0.379 RESID 75 (D): N 117.145 117.145 118.867 -1.722 RESID 75 (D): HA 3.981 3.981 4.237 -0.256 RESID 75 (D): CA 58.004 58.004 57.728 0.276 RESID 75 (D): CB 40.342 40.342 39.883 0.459 RESID 75 (D): H 7.601 7.601 8.705 -1.104 RESID 76 (E): N 120.605 120.605 119.678 0.927 RESID 76 (E): HA 4.050 4.050 3.954 0.096 RESID 76 (E): CA 58.330 58.330 59.112 -0.782 RESID 76 (E): CB 30.095 30.095 29.376 0.719 RESID 76 (E): H 8.235 8.235 8.446 -0.211 RESID 77 (F): N 123.122 123.122 121.870 1.252 RESID 77 (F): HA 3.975 3.975 4.153 -0.178 RESID 77 (F): CA 60.508 60.508 60.383 0.125 RESID 77 (F): CB 39.563 39.563 38.588 0.975 RESID 77 (F): H 8.983 8.983 8.534 0.449 RESID 78 (L): N 118.537 118.537 118.421 0.116 RESID 78 (L): HA 3.289 3.289 2.844 0.445 RESID 78 (L): CA 58.109 58.109 57.358 0.751 RESID 78 (L): CB 41.480 41.480 40.985 0.495 RESID 78 (L): H 7.842 7.842 7.576 0.266 RESID 79 (V): N 117.650 117.650 119.178 -1.528 RESID 79 (V): HA 3.271 3.271 3.523 -0.252 RESID 79 (V): CA 66.435 66.435 66.665 -0.230 RESID 79 (V): CB 31.014 31.014 31.233 -0.219 RESID 79 (V): H 6.834 6.834 7.419 -0.585 RESID 80 (M): N 120.117 120.117 119.323 0.794 RESID 80 (M): HA 3.550 3.550 4.010 -0.460 RESID 80 (M): CA 59.506 59.506 59.162 0.344 RESID 80 (M): CB 34.002 34.002 32.645 1.357 RESID 80 (M): H 7.990 7.990 8.253 -0.263 RESID 81 (M): N 116.622 116.622 118.911 -2.289 RESID 81 (M): HA 4.074 4.074 4.195 -0.121 RESID 81 (M): CA 56.657 56.657 57.714 -1.057 RESID 81 (M): CB 32.334 32.334 31.381 0.953 RESID 81 (M): H 8.148 8.148 7.596 0.552 RESID 82 (V): N 117.651 117.651 119.522 -1.871 RESID 82 (V): HA 3.934 3.934 3.456 0.478 RESID 82 (V): CA 66.177 66.177 66.924 -0.747 RESID 82 (V): CB 31.243 31.243 31.073 0.170 RESID 82 (V): H 8.082 8.082 8.203 -0.121 RESID 83 (R): N 120.226 120.226 119.458 0.768 RESID 83 (R): HA 3.821 3.821 4.297 -0.476 RESID 83 (R): CA 59.590 59.590 59.280 0.310 RESID 83 (R): CB 29.982 29.982 29.338 0.644 RESID 83 (R): H 8.086 8.086 8.270 -0.184 RESID 84 (C): N 115.892 115.892 119.096 -3.204 RESID 84 (C): HA 4.434 4.434 4.189 0.245 RESID 84 (C): CA 61.537 61.537 62.903 -1.366 RESID 84 (C): CB 27.440 27.440 27.731 -0.291 RESID 84 (C): H 7.754 7.754 7.799 -0.045 RESID 85 (M): HA 4.416 4.416 4.235 0.181 RESID 85 (M): CA 57.720 57.720 57.641 0.079 RESID 85 (M): CB 34.275 34.275 32.810 1.465 RESID 86 (K): N 119.961 119.961 117.132 2.829 RESID 86 (K): HA 4.348 4.348 4.101 0.247 RESID 86 (K): CA 56.728 56.728 58.174 -1.446 RESID 86 (K): CB 33.369 33.369 33.057 0.312 RESID 86 (K): H 7.886 7.886 7.655 0.231 RESID 87 (D): N 121.700 121.700 118.918 2.782 RESID 87 (D): HA 4.721 4.721 4.400 0.321 RESID 87 (D): CA 54.582 54.582 54.977 -0.396 RESID 87 (D): CB 41.302 41.302 39.939 1.363 RESID 87 (D): H 8.219 8.219 8.387 -0.168 RESID 88 (D): N 121.739 121.739 123.304 -1.565 RESID 88 (D): HA 4.732 4.732 4.893 -0.161 RESID 88 (D): CA 54.254 54.254 53.697 0.557 RESID 88 (D): CB 41.348 41.348 39.579 1.769 RESID 88 (D): H 8.256 8.256 8.517 -0.261 N HA C CA CB H RESID 3 (D): 0.173 0.083 ----- -1.088 0.077 0.362 RESID 4 (I): -1.109 0.262 ----- -1.518 0.019 0.119 RESID 5 (Y): 1.825 0.395 ----- -1.863 -0.044 -0.557 RESID 6 (K): 1.563 0.090 ----- 0.474 0.424 0.075 RESID 7 (A): -0.539 0.011 ----- -0.226 -0.134 -0.183 RESID 8 (A): -1.964 0.273 ----- -0.119 0.181 -0.449 RESID 9 (V): 1.010 0.067 ----- -0.626 0.377 -0.193 RESID 10 (E): 0.302 0.105 ----- -0.231 0.317 -0.186 RESID 11 (Q): -1.988 0.207 ----- -1.184 0.324 -0.391 RESID 12 (L): -0.016 0.398 ----- 0.190 0.860 0.080 RESID 13 (T): 0.123 0.038 ----- 0.125 0.912 0.936 RESID 14 (E): 0.756 -0.007 ----- -0.714 0.102 0.113 RESID 15 (E): -0.952 0.083 ----- 0.833 -0.038 0.084 RESID 16 (Q): 0.339 -0.191 ----- 0.379 1.002 0.200 RESID 17 (K): -1.430 -0.197 ----- 2.434 0.115 0.234 RESID 18 (N): -0.755 -0.012 ----- -0.096 -0.050 0.292 RESID 19 (E): 2.684 0.131 ----- 0.577 -0.239 -0.191 RESID 20 (F): -1.379 0.532 ----- -1.552 -0.856 0.213 RESID 21 (K): 1.690 -0.260 ----- -1.304 -0.910 0.265 RESID 22 (A): 0.317 0.019 ----- 0.165 -0.518 -0.296 RESID 23 (A): ----- -0.072 ----- 0.389 0.639 ----- RESID 24 (F): 2.451 -0.270 ----- 1.473 0.741 0.470 RESID 25 (D): -1.319 -0.078 ----- -0.470 -0.665 0.463 RESID 26 (I): 0.804 -0.087 ----- 0.079 -0.437 -0.053 RESID 27 (F): 3.728 0.602 ----- -0.762 1.445 0.116 RESID 28 (V): -7.496 0.104 ----- 0.366 1.839 0.072 RESID 29 (L): 7.024 -0.024 ----- 1.097 1.390 -0.184 RESID 30 (G): 3.156 ----- ----- 0.650 ----- 0.763 RESID 31 (A): -0.835 0.056 ----- 1.241 1.556 -0.070 RESID 32 (E): 0.454 0.086 ----- -0.077 0.398 0.765 RESID 33 (D): -1.611 0.180 ----- -1.574 0.327 0.004 RESID 34 (G): -1.478 ----- ----- 1.134 ----- -0.494 RESID 35 (C): -3.979 -0.067 ----- -0.311 1.296 -0.088 RESID 36 (I): -5.900 -0.607 ----- 1.476 0.845 0.386 RESID 37 (S): 4.164 -0.001 ----- 0.697 0.995 0.867 RESID 38 (T): -1.006 -0.389 ----- 1.073 -0.601 -0.104 RESID 39 (K): 1.269 0.015 ----- 0.051 -0.013 0.474 RESID 40 (E): -0.883 0.171 ----- 1.778 0.572 -0.085 RESID 41 (L): -1.141 0.179 ----- 0.056 0.915 -0.009 RESID 42 (G): -0.384 ----- ----- 0.954 ----- 0.488 RESID 43 (K): -1.517 0.043 ----- 0.717 0.088 -0.161 RESID 44 (V): -0.805 -0.021 ----- -0.172 0.414 0.048 RESID 45 (M): -0.890 0.102 ----- 0.417 -0.326 0.477 RESID 46 (R): -2.024 0.289 ----- 0.066 0.031 0.090 RESID 47 (M): 2.118 0.055 ----- 0.531 -0.203 0.272 RESID 48 (L): 0.840 0.148 ----- -0.551 -0.355 -0.155 RESID 49 (G): 1.831 ----- ----- 1.194 ----- 0.110 RESID 50 (Q): -2.435 -0.030 ----- 0.014 0.376 -0.271 RESID 51 (N): -5.689 0.046 ----- 0.007 0.328 0.120 RESID 52 (P): ----- 0.215 ----- -0.584 -0.220 ----- RESID 53 (T): 6.653 -0.128 ----- 1.281 -1.228 1.125 RESID 54 (P): ----- 0.022 ----- 0.326 -0.014 ----- RESID 55 (E): 0.369 -0.006 ----- 0.674 -0.367 -0.161 RESID 56 (E): 2.109 -0.119 ----- 0.455 0.614 0.202 RESID 57 (L): -1.013 0.013 ----- -0.160 1.069 -0.284 RESID 58 (Q): -0.827 -0.264 ----- -0.440 0.322 -0.383 RESID 59 (E): -1.403 -0.052 ----- 0.869 0.263 0.129 RESID 60 (M): -2.199 -0.366 ----- 0.332 0.867 0.029 RESID 61 (I): -1.049 -0.212 ----- -0.560 -0.340 -0.375 RESID 62 (D): -0.582 -0.129 ----- 0.412 0.307 0.765 RESID 63 (E): -2.234 -0.069 ----- 0.148 0.452 -0.282 RESID 64 (V): -3.803 0.202 ----- -1.119 -0.514 -0.172 RESID 65 (D): 0.176 -0.248 ----- 0.298 -1.036 -0.239 RESID 66 (E): 1.868 0.152 ----- -0.427 0.786 0.249 RESID 67 (D): -0.596 0.145 ----- -1.225 -0.141 0.043 RESID 68 (G): 0.943 ----- ----- 1.229 ----- -0.621 RESID 69 (S): -0.244 -0.003 ----- 0.488 0.932 -0.575 RESID 70 (G): 5.967 ----- ----- 0.237 ----- 1.657 RESID 71 (T): -2.397 -0.188 ----- -0.944 1.268 -0.041 RESID 72 (V): 4.088 0.247 ----- 0.546 -0.143 0.878 RESID 73 (D): 1.955 0.045 ----- -0.381 -1.401 0.631 RESID 74 (F): -2.788 -0.355 ----- -0.607 -0.799 -0.379 RESID 75 (D): -1.722 -0.256 ----- 0.276 0.459 -1.104 RESID 76 (E): 0.927 0.096 ----- -0.782 0.719 -0.211 RESID 77 (F): 1.252 -0.178 ----- 0.125 0.975 0.449 RESID 78 (L): 0.116 0.445 ----- 0.751 0.495 0.266 RESID 79 (V): -1.528 -0.252 ----- -0.230 -0.219 -0.585 RESID 80 (M): 0.794 -0.460 ----- 0.344 1.357 -0.263 RESID 81 (M): -2.289 -0.121 ----- -1.057 0.953 0.552 RESID 82 (V): -1.871 0.478 ----- -0.747 0.170 -0.121 RESID 83 (R): 0.768 -0.476 ----- 0.310 0.644 -0.184 RESID 84 (C): -3.204 0.245 ----- -1.366 -0.291 -0.045 RESID 85 (M): ----- 0.181 ----- 0.079 1.465 ----- RESID 86 (K): 2.829 0.247 ----- -1.446 0.312 0.231 RESID 87 (D): 2.782 0.321 ----- -0.396 1.363 -0.168 RESID 88 (D): -1.565 -0.161 ----- 0.557 1.769 -0.261 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 82 Average Difference: 0.105 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 93 Average Difference: -0.043 +/- 0.239 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: 0.837 ppm Count: 87 Average Difference: -0.049 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.794 ppm Count: 81 Average Difference: -0.327 +/- 0.728 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 82 Average Difference: -0.068 +/- 0.436 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.832 -0.176 RESID 2 (D): CA 54.796 54.796 54.828 -0.032 RESID 2 (D): CB 41.624 41.624 41.632 -0.008 RESID 3 (D): N 122.846 122.846 121.577 1.269 RESID 3 (D): HA 4.489 4.489 4.524 -0.035 RESID 3 (D): CA 55.825 55.825 56.663 -0.837 RESID 3 (D): CB 41.421 41.421 40.374 1.047 RESID 3 (D): H 8.509 8.509 8.567 -0.058 RESID 4 (I): N 119.356 119.356 120.214 -0.858 RESID 4 (I): HA 3.916 3.916 3.868 0.048 RESID 4 (I): CA 63.695 63.695 63.834 -0.139 RESID 4 (I): CB 37.856 37.856 36.949 0.907 RESID 4 (I): H 8.227 8.227 8.050 0.177 RESID 5 (Y): N 121.143 121.143 121.252 -0.109 RESID 5 (Y): HA 4.411 4.411 4.031 0.380 RESID 5 (Y): CA 60.139 60.139 61.935 -1.796 RESID 5 (Y): CB 37.788 37.788 38.230 -0.442 RESID 5 (Y): H 7.639 7.639 8.113 -0.474 RESID 6 (K): N 120.843 120.843 118.061 2.782 RESID 6 (K): HA 3.989 3.989 3.768 0.221 RESID 6 (K): CA 59.578 59.578 59.052 0.526 RESID 6 (K): CB 32.319 32.319 32.012 0.307 RESID 6 (K): H 7.929 7.929 8.410 -0.481 RESID 7 (A): N 120.497 120.497 121.101 -0.604 RESID 7 (A): HA 4.144 4.144 4.155 -0.011 RESID 7 (A): CA 54.651 54.651 54.666 -0.015 RESID 7 (A): CB 17.978 17.978 18.087 -0.109 RESID 7 (A): H 7.934 7.934 8.182 -0.248 RESID 8 (A): N 119.953 119.953 121.970 -2.017 RESID 8 (A): HA 4.182 4.182 3.928 0.254 RESID 8 (A): CA 54.675 54.675 54.754 -0.079 RESID 8 (A): CB 18.473 18.473 18.266 0.207 RESID 8 (A): H 7.479 7.479 7.815 -0.336 RESID 9 (V): N 119.227 119.227 117.324 1.903 RESID 9 (V): HA 3.561 3.561 3.482 0.079 RESID 9 (V): CA 66.248 66.248 66.231 0.017 RESID 9 (V): CB 32.064 32.064 30.986 1.078 RESID 9 (V): H 8.030 8.030 7.694 0.336 RESID 10 (E): N 118.451 118.451 117.957 0.494 RESID 10 (E): HA 4.117 4.117 3.987 0.130 RESID 10 (E): CA 58.360 58.360 58.359 0.001 RESID 10 (E): CB 29.549 29.549 29.059 0.490 RESID 10 (E): H 7.763 7.763 7.626 0.137 RESID 11 (Q): N 114.938 114.938 116.729 -1.791 RESID 11 (Q): HA 4.306 4.306 4.092 0.214 RESID 11 (Q): CA 55.612 55.612 56.773 -1.161 RESID 11 (Q): CB 29.388 29.388 29.042 0.346 RESID 11 (Q): H 7.405 7.405 7.654 -0.249 RESID 12 (L): N 120.828 120.828 120.860 -0.032 RESID 12 (L): HA 4.531 4.531 4.117 0.414 RESID 12 (L): CA 55.320 55.320 55.484 -0.165 RESID 12 (L): CB 43.126 43.126 41.794 1.332 RESID 12 (L): H 7.385 7.385 7.366 0.019 RESID 13 (T): N 113.928 113.928 114.191 -0.263 RESID 13 (T): HA 4.445 4.445 4.460 -0.015 RESID 13 (T): CA 60.804 60.804 60.408 0.396 RESID 13 (T): CB 71.151 71.151 70.381 0.770 RESID 13 (T): H 8.930 8.930 7.928 1.002 RESID 14 (E): N 121.720 121.720 121.526 0.194 RESID 14 (E): HA 3.988 3.988 3.974 0.014 RESID 14 (E): CA 59.958 59.958 60.712 -0.754 RESID 14 (E): CB 29.275 29.275 29.233 0.042 RESID 14 (E): H 9.028 9.028 8.957 0.071 RESID 15 (E): N 117.744 117.744 119.136 -1.392 RESID 15 (E): HA 4.063 4.063 4.038 0.025 RESID 15 (E): CA 60.335 60.335 59.501 0.834 RESID 15 (E): CB 29.160 29.160 29.194 -0.034 RESID 15 (E): H 8.651 8.651 8.553 0.098 RESID 16 (Q): N 119.476 119.476 119.031 0.445 RESID 16 (Q): HA 3.812 3.812 4.140 -0.328 RESID 16 (Q): CA 59.109 59.109 58.514 0.595 RESID 16 (Q): CB 29.391 29.391 28.537 0.854 RESID 16 (Q): H 7.872 7.872 7.744 0.128 RESID 17 (K): N 118.609 118.609 119.576 -0.967 RESID 17 (K): HA 4.011 4.011 4.157 -0.146 RESID 17 (K): CA 61.873 61.873 60.599 1.274 RESID 17 (K): CB 32.149 32.149 32.275 -0.126 RESID 17 (K): H 8.572 8.572 8.521 0.051 RESID 18 (N): N 117.908 117.908 118.585 -0.677 RESID 18 (N): HA 4.564 4.564 4.476 0.088 RESID 18 (N): CA 56.022 56.022 56.502 -0.480 RESID 18 (N): CB 37.884 37.884 38.207 -0.323 RESID 18 (N): H 8.581 8.581 8.402 0.179 RESID 19 (E): N 123.446 123.446 119.739 3.707 RESID 19 (E): HA 4.178 4.178 4.113 0.065 RESID 19 (E): CA 59.926 59.926 59.097 0.829 RESID 19 (E): CB 29.004 29.004 29.373 -0.369 RESID 19 (E): H 7.993 7.993 8.006 -0.013 RESID 20 (F): N 117.821 117.821 121.589 -3.768 RESID 20 (F): HA 4.922 4.922 4.240 0.682 RESID 20 (F): CA 59.844 59.844 60.949 -1.105 RESID 20 (F): CB 37.902 37.902 38.805 -0.903 RESID 20 (F): H 8.528 8.528 8.115 0.413 RESID 21 (K): N 122.656 122.656 118.957 3.699 RESID 21 (K): HA 4.029 4.029 3.023 1.006 RESID 21 (K): CA 58.695 58.695 59.285 -0.590 RESID 21 (K): CB 31.651 31.651 31.894 -0.243 RESID 21 (K): H 8.929 8.929 8.216 0.713 RESID 22 (A): N 121.479 121.479 121.457 0.022 RESID 22 (A): HA 4.206 4.206 4.082 0.124 RESID 22 (A): CA 55.100 55.100 54.901 0.198 RESID 22 (A): CB 17.866 17.866 18.260 -0.394 RESID 22 (A): H 7.799 7.799 7.519 0.280 RESID 23 (A): HA 4.083 4.083 4.091 -0.008 RESID 23 (A): CA 55.161 55.161 54.788 0.373 RESID 23 (A): CB 18.997 18.997 18.326 0.671 RESID 24 (F): N 121.493 121.493 119.014 2.479 RESID 24 (F): HA 3.473 3.473 3.764 -0.291 RESID 24 (F): CA 62.426 62.426 61.685 0.741 RESID 24 (F): CB 39.779 39.779 38.841 0.938 RESID 24 (F): H 9.053 9.053 8.211 0.842 RESID 25 (D): N 116.518 116.518 118.739 -2.221 RESID 25 (D): HA 4.229 4.229 4.387 -0.158 RESID 25 (D): CA 57.025 57.025 57.596 -0.571 RESID 25 (D): CB 39.863 39.863 40.502 -0.639 RESID 25 (D): H 8.512 8.512 8.213 0.299 RESID 26 (I): N 119.213 119.213 118.972 0.241 RESID 26 (I): HA 3.785 3.785 3.687 0.098 RESID 26 (I): CA 63.688 63.688 64.338 -0.650 RESID 26 (I): CB 37.954 37.954 38.166 -0.212 RESID 26 (I): H 7.221 7.221 7.394 -0.173 RESID 27 (F): N 123.265 123.265 119.683 3.582 RESID 27 (F): HA 4.738 4.738 4.072 0.666 RESID 27 (F): CA 60.009 60.009 61.034 -1.025 RESID 27 (F): CB 40.310 40.310 39.034 1.276 RESID 27 (F): H 8.287 8.287 8.164 0.123 RESID 28 (V): N 106.013 106.013 113.314 -7.301 RESID 28 (V): HA 3.973 3.973 3.961 0.012 RESID 28 (V): CA 61.298 61.298 60.924 0.374 RESID 28 (V): CB 31.579 31.579 29.814 1.765 RESID 28 (V): H 7.544 7.544 7.495 0.049 RESID 29 (L): N 125.830 125.830 119.207 6.623 RESID 29 (L): HA 4.076 4.076 4.103 -0.027 RESID 29 (L): CA 57.516 57.516 56.163 1.353 RESID 29 (L): CB 41.577 41.577 39.440 2.137 RESID 29 (L): H 7.240 7.240 7.534 -0.294 RESID 30 (G): N 112.625 112.625 109.993 2.632 RESID 30 (G): CA 45.409 45.409 44.677 0.732 RESID 30 (G): H 8.879 8.879 8.095 0.784 RESID 31 (A): N 124.424 124.424 125.259 -0.835 RESID 31 (A): HA 4.451 4.451 4.404 0.047 RESID 31 (A): CA 52.173 52.173 51.380 0.793 RESID 31 (A): CB 19.857 19.857 18.433 1.424 RESID 31 (A): H 8.077 8.077 8.086 -0.009 RESID 32 (E): N 125.293 125.293 124.482 0.811 RESID 32 (E): HA 4.086 4.086 4.025 0.061 RESID 32 (E): CA 59.108 59.108 59.224 -0.116 RESID 32 (E): CB 29.826 29.826 29.521 0.305 RESID 32 (E): H 9.216 9.216 8.480 0.736 RESID 33 (D): N 115.502 115.502 117.312 -1.810 RESID 33 (D): HA 4.709 4.709 4.521 0.188 RESID 33 (D): CA 52.992 52.992 54.285 -1.292 RESID 33 (D): CB 41.078 41.078 40.906 0.172 RESID 33 (D): H 8.177 8.177 7.959 0.218 RESID 34 (G): N 105.896 105.896 106.387 -0.491 RESID 34 (G): CA 46.638 46.638 45.782 0.855 RESID 34 (G): H 7.588 7.588 7.974 -0.386 RESID 35 (C): N 114.179 114.179 117.863 -3.684 RESID 35 (C): HA 4.989 4.989 4.700 0.289 RESID 35 (C): CA 57.668 57.668 57.268 0.400 RESID 35 (C): CB 31.737 31.737 30.762 0.975 RESID 35 (C): H 7.438 7.438 7.511 -0.073 RESID 36 (I): N 119.578 119.578 125.302 -5.724 RESID 36 (I): HA 3.706 3.706 4.285 -0.579 RESID 36 (I): CA 62.762 62.762 61.283 1.479 RESID 36 (I): CB 39.786 39.786 37.707 2.079 RESID 36 (I): H 8.847 8.847 8.248 0.599 RESID 37 (S): N 126.282 126.282 122.424 3.858 RESID 37 (S): HA 5.059 5.059 5.241 -0.182 RESID 37 (S): CA 57.226 57.226 56.065 1.161 RESID 37 (S): CB 66.983 66.983 66.214 0.769 RESID 37 (S): H 9.462 9.462 9.069 0.393 RESID 38 (T): N 112.015 112.015 113.563 -1.548 RESID 38 (T): HA 3.730 3.730 4.083 -0.353 RESID 38 (T): CA 66.443 66.443 65.668 0.775 RESID 38 (T): CB 67.740 67.740 68.338 -0.598 RESID 38 (T): H 8.796 8.796 8.886 -0.090 RESID 39 (K): N 123.244 123.244 121.217 2.027 RESID 39 (K): HA 4.060 4.060 4.013 0.047 RESID 39 (K): CA 59.557 59.557 59.596 -0.039 RESID 39 (K): CB 32.240 32.240 32.332 -0.092 RESID 39 (K): H 8.050 8.050 7.725 0.325 RESID 40 (E): N 119.359 119.359 119.817 -0.458 RESID 40 (E): HA 4.198 4.198 4.116 0.082 RESID 40 (E): CA 60.766 60.766 59.121 1.645 RESID 40 (E): CB 29.914 29.914 29.439 0.475 RESID 40 (E): H 7.750 7.750 7.708 0.042 RESID 41 (L): N 119.256 119.256 120.704 -1.448 RESID 41 (L): HA 4.198 4.198 4.194 0.004 RESID 41 (L): CA 57.884 57.884 57.967 -0.083 RESID 41 (L): CB 42.578 42.578 41.969 0.609 RESID 41 (L): H 8.349 8.349 8.620 -0.271 RESID 42 (G): N 106.053 106.053 106.941 -0.888 RESID 42 (G): CA 48.140 48.140 47.593 0.547 RESID 42 (G): H 8.503 8.503 8.384 0.119 RESID 43 (K): N 120.946 120.946 121.192 -0.246 RESID 43 (K): HA 4.007 4.007 4.071 -0.064 RESID 43 (K): CA 59.961 59.961 58.981 0.980 RESID 43 (K): CB 32.374 32.374 32.057 0.317 RESID 43 (K): H 7.319 7.319 7.422 -0.103 RESID 44 (V): N 119.639 119.639 120.640 -1.001 RESID 44 (V): HA 3.595 3.595 3.613 -0.018 RESID 44 (V): CA 66.306 66.306 66.538 -0.232 RESID 44 (V): CB 31.792 31.792 31.270 0.522 RESID 44 (V): H 7.570 7.570 7.608 -0.038 RESID 45 (M): N 116.846 116.846 118.161 -1.315 RESID 45 (M): HA 4.186 4.186 4.141 0.045 RESID 45 (M): CA 58.345 58.345 57.995 0.350 RESID 45 (M): CB 31.125 31.125 31.201 -0.076 RESID 45 (M): H 8.438 8.438 8.597 -0.159 RESID 46 (R): N 118.762 118.762 120.540 -1.778 RESID 46 (R): HA 4.652 4.652 4.196 0.456 RESID 46 (R): CA 59.351 59.351 58.724 0.627 RESID 46 (R): CB 30.055 30.055 29.704 0.351 RESID 46 (R): H 8.114 8.114 7.782 0.332 RESID 47 (M): N 122.339 122.339 118.721 3.618 RESID 47 (M): HA 4.225 4.225 4.150 0.075 RESID 47 (M): CA 59.117 59.117 58.508 0.609 RESID 47 (M): CB 32.404 32.404 32.545 -0.141 RESID 47 (M): H 7.889 7.889 7.462 0.427 RESID 48 (L): N 117.654 117.654 116.681 0.973 RESID 48 (L): HA 4.408 4.408 4.269 0.139 RESID 48 (L): CA 54.657 54.657 55.298 -0.641 RESID 48 (L): CB 41.779 41.779 42.260 -0.481 RESID 48 (L): H 7.516 7.516 7.692 -0.176 RESID 49 (G): N 107.494 107.494 105.533 1.961 RESID 49 (G): CA 45.899 45.899 44.630 1.269 RESID 49 (G): H 7.875 7.875 7.674 0.201 RESID 50 (Q): N 118.165 118.165 120.059 -1.894 RESID 50 (Q): HA 4.504 4.504 4.557 -0.053 RESID 50 (Q): CA 54.062 54.062 54.087 -0.025 RESID 50 (Q): CB 31.096 31.096 30.850 0.246 RESID 50 (Q): H 8.025 8.025 8.240 -0.215 RESID 51 (N): N 116.752 116.752 121.944 -5.192 RESID 51 (N): HA 5.156 5.156 5.138 0.018 RESID 51 (N): CA 51.184 51.184 50.878 0.306 RESID 51 (N): CB 39.252 39.252 39.227 0.025 RESID 51 (N): H 8.706 8.706 8.623 0.083 RESID 52 (P): HA 4.771 4.771 4.602 0.169 RESID 52 (P): CA 62.223 62.223 62.660 -0.438 RESID 52 (P): CB 32.016 32.016 32.715 -0.699 RESID 53 (T): N 114.441 114.441 111.023 3.418 RESID 53 (T): HA 4.623 4.623 4.814 -0.191 RESID 53 (T): CA 60.314 60.314 58.915 1.399 RESID 53 (T): CB 68.422 68.422 69.167 -0.745 RESID 53 (T): H 8.899 8.899 8.019 0.880 RESID 54 (P): HA 4.181 4.181 4.174 0.007 RESID 54 (P): CA 66.187 66.187 65.941 0.246 RESID 54 (P): CB 31.768 31.768 31.843 -0.075 RESID 55 (E): N 117.303 117.303 117.399 -0.096 RESID 55 (E): HA 4.025 4.025 4.005 0.020 RESID 55 (E): CA 60.510 60.510 60.041 0.469 RESID 55 (E): CB 28.766 28.766 29.273 -0.507 RESID 55 (E): H 8.751 8.751 8.983 -0.232 RESID 56 (E): N 121.627 121.627 119.319 2.308 RESID 56 (E): HA 3.997 3.997 4.210 -0.213 RESID 56 (E): CA 59.200 59.200 58.978 0.222 RESID 56 (E): CB 30.049 30.049 29.518 0.531 RESID 56 (E): H 7.813 7.813 7.585 0.228 RESID 57 (L): N 118.921 118.921 119.653 -0.732 RESID 57 (L): HA 4.032 4.032 4.123 -0.091 RESID 57 (L): CA 57.774 57.774 57.505 0.269 RESID 57 (L): CB 42.648 42.648 41.798 0.850 RESID 57 (L): H 8.143 8.143 8.164 -0.021 RESID 58 (Q): N 117.966 117.966 119.599 -1.633 RESID 58 (Q): HA 3.706 3.706 3.974 -0.268 RESID 58 (Q): CA 58.237 58.237 58.850 -0.613 RESID 58 (Q): CB 28.483 28.483 28.470 0.013 RESID 58 (Q): H 8.001 8.001 8.456 -0.455 RESID 59 (E): N 119.177 119.177 119.103 0.074 RESID 59 (E): HA 4.041 4.041 4.094 -0.053 RESID 59 (E): CA 59.638 59.638 58.663 0.975 RESID 59 (E): CB 29.430 29.430 29.069 0.361 RESID 59 (E): H 7.935 7.935 7.929 0.005 RESID 60 (M): N 117.654 117.654 119.777 -2.123 RESID 60 (M): HA 3.936 3.936 4.134 -0.198 RESID 60 (M): CA 59.488 59.488 59.383 0.105 RESID 60 (M): CB 33.570 33.570 32.840 0.730 RESID 60 (M): H 7.640 7.640 7.494 0.146 RESID 61 (I): N 118.132 118.132 118.477 -0.345 RESID 61 (I): HA 3.355 3.355 3.649 -0.294 RESID 61 (I): CA 64.391 64.391 64.990 -0.599 RESID 61 (I): CB 37.439 37.439 37.855 -0.416 RESID 61 (I): H 7.334 7.334 7.706 -0.372 RESID 62 (D): N 119.480 119.480 120.566 -1.086 RESID 62 (D): HA 4.274 4.274 4.312 -0.038 RESID 62 (D): CA 57.424 57.424 56.756 0.668 RESID 62 (D): CB 40.307 40.307 40.611 -0.304 RESID 62 (D): H 8.754 8.754 7.805 0.949 RESID 63 (E): N 116.032 116.032 117.998 -1.966 RESID 63 (E): HA 4.031 4.031 4.090 -0.059 RESID 63 (E): CA 58.818 58.818 58.695 0.123 RESID 63 (E): CB 30.459 30.459 29.771 0.688 RESID 63 (E): H 7.588 7.588 7.890 -0.302 RESID 64 (V): N 107.386 107.386 111.920 -4.534 RESID 64 (V): HA 4.526 4.526 4.308 0.218 RESID 64 (V): CA 60.594 60.594 62.243 -1.649 RESID 64 (V): CB 32.361 32.361 33.315 -0.954 RESID 64 (V): H 7.222 7.222 7.347 -0.125 RESID 65 (D): N 121.993 121.993 122.125 -0.132 RESID 65 (D): HA 4.660 4.660 4.500 0.160 RESID 65 (D): CA 53.470 53.470 54.962 -1.492 RESID 65 (D): CB 40.397 40.397 41.217 -0.820 RESID 65 (D): H 7.576 7.576 8.065 -0.489 RESID 66 (E): N 128.234 128.234 125.158 3.076 RESID 66 (E): HA 4.180 4.180 4.149 0.031 RESID 66 (E): CA 58.471 58.471 57.976 0.495 RESID 66 (E): CB 30.870 30.870 30.069 0.801 RESID 66 (E): H 8.586 8.586 8.633 -0.047 RESID 67 (D): N 114.535 114.535 116.358 -1.823 RESID 67 (D): HA 4.722 4.722 4.598 0.124 RESID 67 (D): CA 52.428 52.428 54.097 -1.669 RESID 67 (D): CB 40.337 40.337 40.396 -0.059 RESID 67 (D): H 7.969 7.969 7.942 0.027 RESID 68 (G): N 108.961 108.961 107.148 1.813 RESID 68 (G): CA 47.178 47.178 45.830 1.348 RESID 68 (G): H 7.766 7.766 7.843 -0.077 RESID 69 (S): N 116.683 116.683 116.225 0.458 RESID 69 (S): HA 4.234 4.234 4.186 0.048 RESID 69 (S): CA 60.271 60.271 59.386 0.885 RESID 69 (S): CB 64.864 64.864 64.035 0.829 RESID 69 (S): H 8.469 8.469 8.432 0.036 RESID 70 (G): N 116.564 116.564 110.427 6.137 RESID 70 (G): CA 45.694 45.694 45.296 0.398 RESID 70 (G): H 10.834 10.834 8.476 2.358 RESID 71 (T): N 107.543 107.543 110.566 -3.023 RESID 71 (T): HA 4.891 4.891 5.334 -0.443 RESID 71 (T): CA 58.480 58.480 59.773 -1.293 RESID 71 (T): CB 73.920 73.920 72.753 1.167 RESID 71 (T): H 7.651 7.651 7.604 0.047 RESID 72 (V): N 126.890 126.890 121.759 5.131 RESID 72 (V): HA 5.068 5.068 4.841 0.227 RESID 72 (V): CA 61.691 61.691 60.321 1.370 RESID 72 (V): CB 33.970 33.970 33.607 0.363 RESID 72 (V): H 9.698 9.698 8.809 0.889 RESID 73 (D): N 129.120 129.120 126.179 2.941 RESID 73 (D): HA 5.154 5.154 5.049 0.105 RESID 73 (D): CA 52.448 52.448 52.270 0.178 RESID 73 (D): CB 41.552 41.552 43.723 -2.171 RESID 73 (D): H 8.807 8.807 7.893 0.914 RESID 74 (F): N 118.110 118.110 118.847 -0.737 RESID 74 (F): HA 3.333 3.333 3.890 -0.557 RESID 74 (F): CA 61.653 61.653 62.925 -1.272 RESID 74 (F): CB 38.540 38.540 39.160 -0.620 RESID 74 (F): H 8.511 8.511 8.814 -0.303 RESID 75 (D): N 117.145 117.145 117.917 -0.772 RESID 75 (D): HA 3.981 3.981 4.395 -0.414 RESID 75 (D): CA 58.004 58.004 57.360 0.644 RESID 75 (D): CB 40.342 40.342 39.730 0.612 RESID 75 (D): H 7.601 7.601 8.657 -1.056 RESID 76 (E): N 120.605 120.605 119.805 0.800 RESID 76 (E): HA 4.050 4.050 4.080 -0.030 RESID 76 (E): CA 58.330 58.330 59.135 -0.805 RESID 76 (E): CB 30.095 30.095 29.282 0.813 RESID 76 (E): H 8.235 8.235 8.460 -0.225 RESID 77 (F): N 123.122 123.122 120.972 2.150 RESID 77 (F): HA 3.975 3.975 4.162 -0.187 RESID 77 (F): CA 60.508 60.508 61.629 -1.121 RESID 77 (F): CB 39.563 39.563 39.395 0.168 RESID 77 (F): H 8.983 8.983 8.340 0.643 RESID 78 (L): N 118.537 118.537 119.253 -0.716 RESID 78 (L): HA 3.289 3.289 3.599 -0.310 RESID 78 (L): CA 58.109 58.109 57.827 0.282 RESID 78 (L): CB 41.480 41.480 41.333 0.147 RESID 78 (L): H 7.842 7.842 7.759 0.083 RESID 79 (V): N 117.650 117.650 120.135 -2.485 RESID 79 (V): HA 3.271 3.271 3.763 -0.492 RESID 79 (V): CA 66.435 66.435 66.724 -0.289 RESID 79 (V): CB 31.014 31.014 31.884 -0.870 RESID 79 (V): H 6.834 6.834 7.752 -0.918 RESID 80 (M): N 120.117 120.117 119.350 0.767 RESID 80 (M): HA 3.550 3.550 4.006 -0.456 RESID 80 (M): CA 59.506 59.506 57.724 1.782 RESID 80 (M): CB 34.002 34.002 31.974 2.028 RESID 80 (M): H 7.990 7.990 7.599 0.391 RESID 81 (M): N 116.622 116.622 119.634 -3.012 RESID 81 (M): HA 4.074 4.074 3.960 0.114 RESID 81 (M): CA 56.657 56.657 59.320 -2.663 RESID 81 (M): CB 32.334 32.334 32.482 -0.148 RESID 81 (M): H 8.148 8.148 7.904 0.244 RESID 82 (V): N 117.651 117.651 119.475 -1.824 RESID 82 (V): HA 3.934 3.934 3.555 0.379 RESID 82 (V): CA 66.177 66.177 66.918 -0.741 RESID 82 (V): CB 31.243 31.243 31.122 0.121 RESID 82 (V): H 8.082 8.082 8.317 -0.235 RESID 83 (R): N 120.226 120.226 119.445 0.781 RESID 83 (R): HA 3.821 3.821 4.102 -0.281 RESID 83 (R): CA 59.590 59.590 59.576 0.014 RESID 83 (R): CB 29.982 29.982 30.056 -0.074 RESID 83 (R): H 8.086 8.086 7.759 0.327 RESID 84 (C): N 115.892 115.892 117.428 -1.536 RESID 84 (C): HA 4.434 4.434 4.346 0.088 RESID 84 (C): CA 61.537 61.537 63.391 -1.854 RESID 84 (C): CB 27.440 27.440 27.748 -0.308 RESID 84 (C): H 7.754 7.754 8.131 -0.377 RESID 85 (M): HA 4.416 4.416 4.191 0.225 RESID 85 (M): CA 57.720 57.720 57.773 -0.053 RESID 85 (M): CB 34.275 34.275 32.809 1.466 RESID 86 (K): N 119.961 119.961 117.249 2.712 RESID 86 (K): HA 4.348 4.348 4.360 -0.012 RESID 86 (K): CA 56.728 56.728 56.842 -0.114 RESID 86 (K): CB 33.369 33.369 33.818 -0.449 RESID 86 (K): H 7.886 7.886 7.677 0.209 RESID 87 (D): N 121.700 121.700 121.247 0.453 RESID 87 (D): HA 4.721 4.721 4.708 0.013 RESID 87 (D): CA 54.582 54.582 54.377 0.206 RESID 87 (D): CB 41.302 41.302 41.770 -0.468 RESID 87 (D): H 8.219 8.219 8.176 0.043 RESID 88 (D): N 121.739 121.739 118.428 3.311 RESID 88 (D): HA 4.732 4.732 4.706 0.026 RESID 88 (D): CA 54.254 54.254 52.867 1.387 RESID 88 (D): CB 41.348 41.348 39.594 1.754 RESID 88 (D): H 8.256 8.256 8.539 -0.283 N HA C CA CB H RESID 3 (D): 1.269 -0.035 ----- -0.837 1.047 -0.058 RESID 4 (I): -0.858 0.048 ----- -0.139 0.907 0.177 RESID 5 (Y): -0.109 0.380 ----- -1.796 -0.442 -0.474 RESID 6 (K): 2.782 0.221 ----- 0.526 0.307 -0.481 RESID 7 (A): -0.604 -0.011 ----- -0.015 -0.109 -0.248 RESID 8 (A): -2.017 0.254 ----- -0.079 0.207 -0.336 RESID 9 (V): 1.903 0.079 ----- 0.017 1.078 0.336 RESID 10 (E): 0.494 0.130 ----- 0.001 0.490 0.137 RESID 11 (Q): -1.791 0.214 ----- -1.161 0.346 -0.249 RESID 12 (L): -0.032 0.414 ----- -0.165 1.332 0.019 RESID 13 (T): -0.263 -0.015 ----- 0.396 0.770 1.002 RESID 14 (E): 0.194 0.014 ----- -0.754 0.042 0.071 RESID 15 (E): -1.392 0.025 ----- 0.834 -0.034 0.098 RESID 16 (Q): 0.445 -0.328 ----- 0.595 0.854 0.128 RESID 17 (K): -0.967 -0.146 ----- 1.274 -0.126 0.051 RESID 18 (N): -0.677 0.088 ----- -0.480 -0.323 0.179 RESID 19 (E): 3.707 0.065 ----- 0.829 -0.369 -0.013 RESID 20 (F): -3.768 0.682 ----- -1.105 -0.903 0.413 RESID 21 (K): 3.699 1.006 ----- -0.590 -0.243 0.713 RESID 22 (A): 0.022 0.124 ----- 0.198 -0.394 0.280 RESID 23 (A): ----- -0.008 ----- 0.373 0.671 ----- RESID 24 (F): 2.479 -0.291 ----- 0.741 0.938 0.842 RESID 25 (D): -2.221 -0.158 ----- -0.571 -0.639 0.299 RESID 26 (I): 0.241 0.098 ----- -0.650 -0.212 -0.173 RESID 27 (F): 3.582 0.666 ----- -1.025 1.276 0.123 RESID 28 (V): -7.301 0.012 ----- 0.374 1.765 0.049 RESID 29 (L): 6.623 -0.027 ----- 1.353 2.137 -0.294 RESID 30 (G): 2.632 ----- ----- 0.732 ----- 0.784 RESID 31 (A): -0.835 0.047 ----- 0.793 1.424 -0.009 RESID 32 (E): 0.811 0.061 ----- -0.116 0.305 0.736 RESID 33 (D): -1.810 0.188 ----- -1.292 0.172 0.218 RESID 34 (G): -0.491 ----- ----- 0.855 ----- -0.386 RESID 35 (C): -3.684 0.289 ----- 0.400 0.975 -0.073 RESID 36 (I): -5.724 -0.579 ----- 1.479 2.079 0.599 RESID 37 (S): 3.858 -0.182 ----- 1.161 0.769 0.393 RESID 38 (T): -1.548 -0.353 ----- 0.775 -0.598 -0.090 RESID 39 (K): 2.027 0.047 ----- -0.039 -0.092 0.325 RESID 40 (E): -0.458 0.082 ----- 1.645 0.475 0.042 RESID 41 (L): -1.448 0.004 ----- -0.083 0.609 -0.271 RESID 42 (G): -0.888 ----- ----- 0.547 ----- 0.119 RESID 43 (K): -0.246 -0.064 ----- 0.980 0.317 -0.103 RESID 44 (V): -1.001 -0.018 ----- -0.232 0.522 -0.038 RESID 45 (M): -1.315 0.045 ----- 0.350 -0.076 -0.159 RESID 46 (R): -1.778 0.456 ----- 0.627 0.351 0.332 RESID 47 (M): 3.618 0.075 ----- 0.609 -0.141 0.427 RESID 48 (L): 0.973 0.139 ----- -0.641 -0.481 -0.176 RESID 49 (G): 1.961 ----- ----- 1.269 ----- 0.201 RESID 50 (Q): -1.894 -0.053 ----- -0.025 0.246 -0.215 RESID 51 (N): -5.192 0.018 ----- 0.306 0.025 0.083 RESID 52 (P): ----- 0.169 ----- -0.438 -0.699 ----- RESID 53 (T): 3.418 -0.191 ----- 1.399 -0.745 0.880 RESID 54 (P): ----- 0.007 ----- 0.246 -0.075 ----- RESID 55 (E): -0.096 0.020 ----- 0.469 -0.507 -0.232 RESID 56 (E): 2.308 -0.213 ----- 0.222 0.531 0.228 RESID 57 (L): -0.732 -0.091 ----- 0.269 0.850 -0.021 RESID 58 (Q): -1.633 -0.268 ----- -0.613 0.013 -0.455 RESID 59 (E): 0.074 -0.053 ----- 0.975 0.361 0.005 RESID 60 (M): -2.123 -0.198 ----- 0.105 0.730 0.146 RESID 61 (I): -0.345 -0.294 ----- -0.599 -0.416 -0.372 RESID 62 (D): -1.086 -0.038 ----- 0.668 -0.304 0.949 RESID 63 (E): -1.966 -0.059 ----- 0.123 0.688 -0.302 RESID 64 (V): -4.534 0.218 ----- -1.649 -0.954 -0.125 RESID 65 (D): -0.132 0.160 ----- -1.492 -0.820 -0.489 RESID 66 (E): 3.076 0.031 ----- 0.495 0.801 -0.047 RESID 67 (D): -1.823 0.124 ----- -1.669 -0.059 0.027 RESID 68 (G): 1.813 ----- ----- 1.348 ----- -0.077 RESID 69 (S): 0.458 0.048 ----- 0.885 0.829 0.036 RESID 70 (G): 6.137 ----- ----- 0.398 ----- 2.358 RESID 71 (T): -3.023 -0.443 ----- -1.293 1.167 0.047 RESID 72 (V): 5.131 0.227 ----- 1.370 0.363 0.889 RESID 73 (D): 2.941 0.105 ----- 0.178 -2.171 0.914 RESID 74 (F): -0.737 -0.557 ----- -1.272 -0.620 -0.303 RESID 75 (D): -0.772 -0.414 ----- 0.644 0.612 -1.056 RESID 76 (E): 0.800 -0.030 ----- -0.805 0.813 -0.225 RESID 77 (F): 2.150 -0.187 ----- -1.121 0.168 0.643 RESID 78 (L): -0.716 -0.310 ----- 0.282 0.147 0.083 RESID 79 (V): -2.485 -0.492 ----- -0.289 -0.870 -0.918 RESID 80 (M): 0.767 -0.456 ----- 1.782 2.028 0.391 RESID 81 (M): -3.012 0.114 ----- -2.663 -0.148 0.244 RESID 82 (V): -1.824 0.379 ----- -0.741 0.121 -0.235 RESID 83 (R): 0.781 -0.281 ----- 0.014 -0.074 0.327 RESID 84 (C): -1.536 0.088 ----- -1.854 -0.308 -0.377 RESID 85 (M): ----- 0.225 ----- -0.053 1.466 ----- RESID 86 (K): 2.712 -0.012 ----- -0.114 -0.449 0.209 RESID 87 (D): 0.453 0.013 ----- 0.206 -0.468 0.043 RESID 88 (D): 3.311 0.026 ----- 1.387 1.754 -0.283 DATA CS_STAT_INFO N RMS: 2.521 ppm Count: 82 Average Difference: -0.009 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 93 Average Difference: -0.036 +/- 0.265 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: 0.899 ppm Count: 87 Average Difference: -0.058 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 81 Average Difference: -0.259 +/- 0.779 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 82 Average Difference: -0.100 +/- 0.474 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.708 -0.052 RESID 2 (D): CA 54.796 54.796 54.660 0.136 RESID 2 (D): CB 41.624 41.624 41.055 0.569 RESID 3 (D): N 122.846 122.846 121.107 1.739 RESID 3 (D): HA 4.489 4.489 4.542 -0.053 RESID 3 (D): CA 55.825 55.825 56.016 -0.190 RESID 3 (D): CB 41.421 41.421 39.929 1.492 RESID 3 (D): H 8.509 8.509 8.630 -0.121 RESID 4 (I): N 119.356 119.356 120.209 -0.853 RESID 4 (I): HA 3.916 3.916 3.720 0.196 RESID 4 (I): CA 63.695 63.695 63.972 -0.278 RESID 4 (I): CB 37.856 37.856 37.566 0.290 RESID 4 (I): H 8.227 8.227 7.810 0.417 RESID 5 (Y): N 121.143 121.143 119.980 1.163 RESID 5 (Y): HA 4.411 4.411 3.924 0.487 RESID 5 (Y): CA 60.139 60.139 61.997 -1.858 RESID 5 (Y): CB 37.788 37.788 38.262 -0.474 RESID 5 (Y): H 7.639 7.639 7.811 -0.172 RESID 6 (K): N 120.843 120.843 118.964 1.879 RESID 6 (K): HA 3.989 3.989 3.747 0.242 RESID 6 (K): CA 59.578 59.578 58.887 0.691 RESID 6 (K): CB 32.319 32.319 32.432 -0.113 RESID 6 (K): H 7.929 7.929 8.019 -0.090 RESID 7 (A): N 120.497 120.497 120.981 -0.484 RESID 7 (A): HA 4.144 4.144 4.046 0.098 RESID 7 (A): CA 54.651 54.651 54.580 0.071 RESID 7 (A): CB 17.978 17.978 18.285 -0.307 RESID 7 (A): H 7.934 7.934 8.196 -0.262 RESID 8 (A): N 119.953 119.953 121.049 -1.096 RESID 8 (A): HA 4.182 4.182 3.984 0.198 RESID 8 (A): CA 54.675 54.675 54.960 -0.285 RESID 8 (A): CB 18.473 18.473 17.951 0.522 RESID 8 (A): H 7.479 7.479 8.249 -0.770 RESID 9 (V): N 119.227 119.227 118.106 1.121 RESID 9 (V): HA 3.561 3.561 3.432 0.129 RESID 9 (V): CA 66.248 66.248 66.168 0.080 RESID 9 (V): CB 32.064 32.064 31.719 0.345 RESID 9 (V): H 8.030 8.030 7.348 0.682 RESID 10 (E): N 118.451 118.451 118.404 0.047 RESID 10 (E): HA 4.117 4.117 4.025 0.092 RESID 10 (E): CA 58.360 58.360 58.687 -0.327 RESID 10 (E): CB 29.549 29.549 29.401 0.148 RESID 10 (E): H 7.763 7.763 7.462 0.301 RESID 11 (Q): N 114.938 114.938 117.650 -2.712 RESID 11 (Q): HA 4.306 4.306 4.078 0.228 RESID 11 (Q): CA 55.612 55.612 56.939 -1.327 RESID 11 (Q): CB 29.388 29.388 29.224 0.164 RESID 11 (Q): H 7.405 7.405 8.256 -0.851 RESID 12 (L): N 120.828 120.828 120.742 0.086 RESID 12 (L): HA 4.531 4.531 4.043 0.488 RESID 12 (L): CA 55.320 55.320 56.024 -0.704 RESID 12 (L): CB 43.126 43.126 42.260 0.866 RESID 12 (L): H 7.385 7.385 7.442 -0.057 RESID 13 (T): N 113.928 113.928 113.737 0.191 RESID 13 (T): HA 4.445 4.445 4.337 0.108 RESID 13 (T): CA 60.804 60.804 60.529 0.275 RESID 13 (T): CB 71.151 71.151 70.006 1.145 RESID 13 (T): H 8.930 8.930 7.910 1.020 RESID 14 (E): N 121.720 121.720 121.147 0.573 RESID 14 (E): HA 3.988 3.988 3.930 0.057 RESID 14 (E): CA 59.958 59.958 60.346 -0.388 RESID 14 (E): CB 29.275 29.275 29.358 -0.083 RESID 14 (E): H 9.028 9.028 8.894 0.134 RESID 15 (E): N 117.744 117.744 119.263 -1.519 RESID 15 (E): HA 4.063 4.063 4.091 -0.028 RESID 15 (E): CA 60.335 60.335 59.329 1.006 RESID 15 (E): CB 29.160 29.160 29.241 -0.081 RESID 15 (E): H 8.651 8.651 8.452 0.199 RESID 16 (Q): N 119.476 119.476 118.989 0.487 RESID 16 (Q): HA 3.812 3.812 4.301 -0.489 RESID 16 (Q): CA 59.109 59.109 58.734 0.375 RESID 16 (Q): CB 29.391 29.391 28.549 0.842 RESID 16 (Q): H 7.872 7.872 7.649 0.223 RESID 17 (K): N 118.609 118.609 119.017 -0.408 RESID 17 (K): HA 4.011 4.011 4.133 -0.122 RESID 17 (K): CA 61.873 61.873 59.980 1.893 RESID 17 (K): CB 32.149 32.149 31.968 0.181 RESID 17 (K): H 8.572 8.572 8.026 0.546 RESID 18 (N): N 117.908 117.908 118.909 -1.001 RESID 18 (N): HA 4.564 4.564 4.462 0.102 RESID 18 (N): CA 56.022 56.022 56.378 -0.356 RESID 18 (N): CB 37.884 37.884 38.511 -0.628 RESID 18 (N): H 8.581 8.581 8.203 0.378 RESID 19 (E): N 123.446 123.446 120.025 3.421 RESID 19 (E): HA 4.178 4.178 3.975 0.203 RESID 19 (E): CA 59.926 59.926 58.934 0.992 RESID 19 (E): CB 29.004 29.004 29.179 -0.175 RESID 19 (E): H 7.993 7.993 8.101 -0.108 RESID 20 (F): N 117.821 117.821 122.704 -4.883 RESID 20 (F): HA 4.922 4.922 4.137 0.785 RESID 20 (F): CA 59.844 59.844 60.767 -0.923 RESID 20 (F): CB 37.902 37.902 38.991 -1.089 RESID 20 (F): H 8.528 8.528 8.000 0.528 RESID 21 (K): N 122.656 122.656 119.378 3.278 RESID 21 (K): HA 4.029 4.029 2.929 1.100 RESID 21 (K): CA 58.695 58.695 59.054 -0.359 RESID 21 (K): CB 31.651 31.651 32.130 -0.479 RESID 21 (K): H 8.929 8.929 7.859 1.070 RESID 22 (A): N 121.479 121.479 120.816 0.663 RESID 22 (A): HA 4.206 4.206 4.044 0.162 RESID 22 (A): CA 55.100 55.100 54.814 0.286 RESID 22 (A): CB 17.866 17.866 18.074 -0.208 RESID 22 (A): H 7.799 7.799 7.631 0.168 RESID 23 (A): HA 4.083 4.083 4.018 0.065 RESID 23 (A): CA 55.161 55.161 54.750 0.411 RESID 23 (A): CB 18.997 18.997 18.094 0.903 RESID 24 (F): N 121.493 121.493 118.349 3.144 RESID 24 (F): HA 3.473 3.473 3.403 0.070 RESID 24 (F): CA 62.426 62.426 61.608 0.818 RESID 24 (F): CB 39.779 39.779 38.543 1.236 RESID 24 (F): H 9.053 9.053 7.618 1.435 RESID 25 (D): N 116.518 116.518 119.431 -2.913 RESID 25 (D): HA 4.229 4.229 4.340 -0.111 RESID 25 (D): CA 57.025 57.025 57.231 -0.206 RESID 25 (D): CB 39.863 39.863 40.792 -0.929 RESID 25 (D): H 8.512 8.512 7.811 0.701 RESID 26 (I): N 119.213 119.213 119.136 0.077 RESID 26 (I): HA 3.785 3.785 3.706 0.079 RESID 26 (I): CA 63.688 63.688 64.698 -1.010 RESID 26 (I): CB 37.954 37.954 38.127 -0.173 RESID 26 (I): H 7.221 7.221 7.537 -0.316 RESID 27 (F): N 123.265 123.265 118.868 4.397 RESID 27 (F): HA 4.738 4.738 4.148 0.590 RESID 27 (F): CA 60.009 60.009 60.425 -0.416 RESID 27 (F): CB 40.310 40.310 38.616 1.694 RESID 27 (F): H 8.287 8.287 8.108 0.179 RESID 28 (V): N 106.013 106.013 115.170 -9.157 RESID 28 (V): HA 3.973 3.973 4.308 -0.335 RESID 28 (V): CA 61.298 61.298 61.523 -0.225 RESID 28 (V): CB 31.579 31.579 30.080 1.499 RESID 28 (V): H 7.544 7.544 7.485 0.059 RESID 29 (L): N 125.830 125.830 120.348 5.482 RESID 29 (L): HA 4.076 4.076 4.327 -0.251 RESID 29 (L): CA 57.516 57.516 57.031 0.485 RESID 29 (L): CB 41.577 41.577 41.226 0.351 RESID 29 (L): H 7.240 7.240 7.629 -0.389 RESID 30 (G): N 112.625 112.625 104.554 8.071 RESID 30 (G): CA 45.409 45.409 44.413 0.997 RESID 30 (G): H 8.879 8.879 7.867 1.012 RESID 31 (A): N 124.424 124.424 123.252 1.172 RESID 31 (A): HA 4.451 4.451 4.623 -0.172 RESID 31 (A): CA 52.173 52.173 51.001 1.172 RESID 31 (A): CB 19.857 19.857 19.499 0.358 RESID 31 (A): H 8.077 8.077 7.534 0.543 RESID 32 (E): N 125.293 125.293 123.339 1.954 RESID 32 (E): HA 4.086 4.086 4.015 0.071 RESID 32 (E): CA 59.108 59.108 58.894 0.214 RESID 32 (E): CB 29.826 29.826 29.817 0.009 RESID 32 (E): H 9.216 9.216 8.812 0.404 RESID 33 (D): N 115.502 115.502 117.235 -1.733 RESID 33 (D): HA 4.709 4.709 4.536 0.173 RESID 33 (D): CA 52.992 52.992 54.548 -1.556 RESID 33 (D): CB 41.078 41.078 40.579 0.499 RESID 33 (D): H 8.177 8.177 8.156 0.021 RESID 34 (G): N 105.896 105.896 106.420 -0.524 RESID 34 (G): CA 46.638 46.638 45.274 1.364 RESID 34 (G): H 7.588 7.588 7.684 -0.096 RESID 35 (C): N 114.179 114.179 118.710 -4.531 RESID 35 (C): HA 4.989 4.989 4.696 0.293 RESID 35 (C): CA 57.668 57.668 57.569 0.099 RESID 35 (C): CB 31.737 31.737 30.217 1.520 RESID 35 (C): H 7.438 7.438 7.722 -0.284 RESID 36 (I): N 119.578 119.578 125.162 -5.584 RESID 36 (I): HA 3.706 3.706 4.178 -0.472 RESID 36 (I): CA 62.762 62.762 61.605 1.157 RESID 36 (I): CB 39.786 39.786 38.102 1.684 RESID 36 (I): H 8.847 8.847 8.303 0.544 RESID 37 (S): N 126.282 126.282 122.988 3.294 RESID 37 (S): HA 5.059 5.059 5.018 0.041 RESID 37 (S): CA 57.226 57.226 56.455 0.771 RESID 37 (S): CB 66.983 66.983 65.983 1.000 RESID 37 (S): H 9.462 9.462 8.489 0.973 RESID 38 (T): N 112.015 112.015 114.708 -2.693 RESID 38 (T): HA 3.730 3.730 4.068 -0.338 RESID 38 (T): CA 66.443 66.443 66.079 0.364 RESID 38 (T): CB 67.740 67.740 68.288 -0.548 RESID 38 (T): H 8.796 8.796 8.802 -0.006 RESID 39 (K): N 123.244 123.244 121.609 1.635 RESID 39 (K): HA 4.060 4.060 4.008 0.052 RESID 39 (K): CA 59.557 59.557 59.596 -0.040 RESID 39 (K): CB 32.240 32.240 32.173 0.067 RESID 39 (K): H 8.050 8.050 7.531 0.519 RESID 40 (E): N 119.359 119.359 119.602 -0.243 RESID 40 (E): HA 4.198 4.198 4.034 0.164 RESID 40 (E): CA 60.766 60.766 58.608 2.158 RESID 40 (E): CB 29.914 29.914 29.371 0.543 RESID 40 (E): H 7.750 7.750 7.520 0.230 RESID 41 (L): N 119.256 119.256 120.092 -0.836 RESID 41 (L): HA 4.198 4.198 3.966 0.232 RESID 41 (L): CA 57.884 57.884 57.554 0.329 RESID 41 (L): CB 42.578 42.578 41.713 0.865 RESID 41 (L): H 8.349 8.349 8.676 -0.327 RESID 42 (G): N 106.053 106.053 107.261 -1.208 RESID 42 (G): CA 48.140 48.140 47.092 1.048 RESID 42 (G): H 8.503 8.503 8.450 0.053 RESID 43 (K): N 120.946 120.946 121.741 -0.795 RESID 43 (K): HA 4.007 4.007 4.046 -0.039 RESID 43 (K): CA 59.961 59.961 59.054 0.907 RESID 43 (K): CB 32.374 32.374 32.418 -0.044 RESID 43 (K): H 7.319 7.319 7.506 -0.187 RESID 44 (V): N 119.639 119.639 119.678 -0.039 RESID 44 (V): HA 3.595 3.595 3.540 0.055 RESID 44 (V): CA 66.306 66.306 66.115 0.191 RESID 44 (V): CB 31.792 31.792 31.139 0.653 RESID 44 (V): H 7.570 7.570 7.468 0.102 RESID 45 (M): N 116.846 116.846 117.247 -0.401 RESID 45 (M): HA 4.186 4.186 4.085 0.101 RESID 45 (M): CA 58.345 58.345 57.589 0.756 RESID 45 (M): CB 31.125 31.125 31.149 -0.024 RESID 45 (M): H 8.438 8.438 8.445 -0.007 RESID 46 (R): N 118.762 118.762 119.899 -1.137 RESID 46 (R): HA 4.652 4.652 4.119 0.533 RESID 46 (R): CA 59.351 59.351 59.314 0.037 RESID 46 (R): CB 30.055 30.055 30.096 -0.041 RESID 46 (R): H 8.114 8.114 7.503 0.611 RESID 47 (M): N 122.339 122.339 117.543 4.796 RESID 47 (M): HA 4.225 4.225 4.157 0.068 RESID 47 (M): CA 59.117 59.117 58.217 0.900 RESID 47 (M): CB 32.404 32.404 32.394 0.010 RESID 47 (M): H 7.889 7.889 7.473 0.416 RESID 48 (L): N 117.654 117.654 118.162 -0.508 RESID 48 (L): HA 4.408 4.408 4.191 0.217 RESID 48 (L): CA 54.657 54.657 55.640 -0.983 RESID 48 (L): CB 41.779 41.779 42.302 -0.523 RESID 48 (L): H 7.516 7.516 7.357 0.159 RESID 49 (G): N 107.494 107.494 105.342 2.152 RESID 49 (G): CA 45.899 45.899 44.460 1.439 RESID 49 (G): H 7.875 7.875 7.688 0.187 RESID 50 (Q): N 118.165 118.165 119.753 -1.588 RESID 50 (Q): HA 4.504 4.504 4.521 -0.017 RESID 50 (Q): CA 54.062 54.062 54.554 -0.492 RESID 50 (Q): CB 31.096 31.096 31.507 -0.411 RESID 50 (Q): H 8.025 8.025 7.816 0.209 RESID 51 (N): N 116.752 116.752 121.089 -4.337 RESID 51 (N): HA 5.156 5.156 5.129 0.027 RESID 51 (N): CA 51.184 51.184 51.132 0.052 RESID 51 (N): CB 39.252 39.252 38.498 0.754 RESID 51 (N): H 8.706 8.706 8.605 0.101 RESID 52 (P): HA 4.771 4.771 4.623 0.148 RESID 52 (P): CA 62.223 62.223 62.865 -0.642 RESID 52 (P): CB 32.016 32.016 32.179 -0.163 RESID 53 (T): N 114.441 114.441 109.910 4.531 RESID 53 (T): HA 4.623 4.623 4.722 -0.099 RESID 53 (T): CA 60.314 60.314 59.364 0.951 RESID 53 (T): CB 68.422 68.422 70.121 -1.698 RESID 53 (T): H 8.899 8.899 7.922 0.977 RESID 54 (P): HA 4.181 4.181 4.305 -0.124 RESID 54 (P): CA 66.187 66.187 65.295 0.892 RESID 54 (P): CB 31.768 31.768 31.858 -0.090 RESID 55 (E): N 117.303 117.303 117.693 -0.390 RESID 55 (E): HA 4.025 4.025 4.102 -0.077 RESID 55 (E): CA 60.510 60.510 59.740 0.770 RESID 55 (E): CB 28.766 28.766 28.743 0.023 RESID 55 (E): H 8.751 8.751 8.988 -0.237 RESID 56 (E): N 121.627 121.627 119.615 2.012 RESID 56 (E): HA 3.997 3.997 4.128 -0.131 RESID 56 (E): CA 59.200 59.200 58.671 0.529 RESID 56 (E): CB 30.049 30.049 29.337 0.712 RESID 56 (E): H 7.813 7.813 7.714 0.099 RESID 57 (L): N 118.921 118.921 120.126 -1.205 RESID 57 (L): HA 4.032 4.032 4.016 0.016 RESID 57 (L): CA 57.774 57.774 57.974 -0.201 RESID 57 (L): CB 42.648 42.648 41.576 1.072 RESID 57 (L): H 8.143 8.143 7.723 0.420 RESID 58 (Q): N 117.966 117.966 118.949 -0.983 RESID 58 (Q): HA 3.706 3.706 3.948 -0.242 RESID 58 (Q): CA 58.237 58.237 58.827 -0.590 RESID 58 (Q): CB 28.483 28.483 28.132 0.351 RESID 58 (Q): H 8.001 8.001 8.370 -0.369 RESID 59 (E): N 119.177 119.177 119.347 -0.170 RESID 59 (E): HA 4.041 4.041 4.076 -0.035 RESID 59 (E): CA 59.638 59.638 58.743 0.895 RESID 59 (E): CB 29.430 29.430 29.209 0.221 RESID 59 (E): H 7.935 7.935 7.830 0.105 RESID 60 (M): N 117.654 117.654 121.172 -3.518 RESID 60 (M): HA 3.936 3.936 4.126 -0.190 RESID 60 (M): CA 59.488 59.488 59.496 -0.008 RESID 60 (M): CB 33.570 33.570 32.739 0.831 RESID 60 (M): H 7.640 7.640 7.947 -0.307 RESID 61 (I): N 118.132 118.132 119.907 -1.775 RESID 61 (I): HA 3.355 3.355 3.553 -0.198 RESID 61 (I): CA 64.391 64.391 65.562 -1.171 RESID 61 (I): CB 37.439 37.439 37.525 -0.086 RESID 61 (I): H 7.334 7.334 8.267 -0.933 RESID 62 (D): N 119.480 119.480 119.765 -0.285 RESID 62 (D): HA 4.274 4.274 4.387 -0.113 RESID 62 (D): CA 57.424 57.424 57.034 0.390 RESID 62 (D): CB 40.307 40.307 40.227 0.080 RESID 62 (D): H 8.754 8.754 7.819 0.935 RESID 63 (E): N 116.032 116.032 118.779 -2.747 RESID 63 (E): HA 4.031 4.031 4.115 -0.084 RESID 63 (E): CA 58.818 58.818 58.806 0.013 RESID 63 (E): CB 30.459 30.459 30.176 0.283 RESID 63 (E): H 7.588 7.588 7.865 -0.277 RESID 64 (V): N 107.386 107.386 116.024 -8.638 RESID 64 (V): HA 4.526 4.526 3.930 0.596 RESID 64 (V): CA 60.594 60.594 65.066 -4.472 RESID 64 (V): CB 32.361 32.361 32.086 0.275 RESID 64 (V): H 7.222 7.222 7.577 -0.355 RESID 65 (D): N 121.993 121.993 119.918 2.075 RESID 65 (D): HA 4.660 4.660 4.636 0.024 RESID 65 (D): CA 53.470 53.470 53.513 -0.043 RESID 65 (D): CB 40.397 40.397 41.210 -0.813 RESID 65 (D): H 7.576 7.576 8.250 -0.674 RESID 66 (E): N 128.234 128.234 125.454 2.780 RESID 66 (E): HA 4.180 4.180 4.109 0.071 RESID 66 (E): CA 58.471 58.471 58.684 -0.213 RESID 66 (E): CB 30.870 30.870 29.775 1.095 RESID 66 (E): H 8.586 8.586 8.647 -0.061 RESID 67 (D): N 114.535 114.535 115.617 -1.082 RESID 67 (D): HA 4.722 4.722 4.685 0.037 RESID 67 (D): CA 52.428 52.428 53.957 -1.529 RESID 67 (D): CB 40.337 40.337 40.505 -0.168 RESID 67 (D): H 7.969 7.969 8.231 -0.262 RESID 68 (G): N 108.961 108.961 107.903 1.058 RESID 68 (G): CA 47.178 47.178 45.698 1.480 RESID 68 (G): H 7.766 7.766 8.173 -0.407 RESID 69 (S): N 116.683 116.683 116.053 0.630 RESID 69 (S): HA 4.234 4.234 4.102 0.132 RESID 69 (S): CA 60.271 60.271 60.124 0.147 RESID 69 (S): CB 64.864 64.864 63.684 1.180 RESID 69 (S): H 8.469 8.469 8.097 0.372 RESID 70 (G): N 116.564 116.564 109.196 7.368 RESID 70 (G): CA 45.694 45.694 45.329 0.365 RESID 70 (G): H 10.834 10.834 8.584 2.250 RESID 71 (T): N 107.543 107.543 110.960 -3.417 RESID 71 (T): HA 4.891 4.891 5.195 -0.304 RESID 71 (T): CA 58.480 58.480 59.941 -1.461 RESID 71 (T): CB 73.920 73.920 72.588 1.332 RESID 71 (T): H 7.651 7.651 7.312 0.339 RESID 72 (V): N 126.890 126.890 121.893 4.997 RESID 72 (V): HA 5.068 5.068 4.534 0.534 RESID 72 (V): CA 61.691 61.691 61.777 -0.086 RESID 72 (V): CB 33.970 33.970 33.558 0.412 RESID 72 (V): H 9.698 9.698 8.795 0.903 RESID 73 (D): N 129.120 129.120 127.518 1.602 RESID 73 (D): HA 5.154 5.154 5.129 0.025 RESID 73 (D): CA 52.448 52.448 52.130 0.318 RESID 73 (D): CB 41.552 41.552 43.636 -2.084 RESID 73 (D): H 8.807 8.807 8.278 0.529 RESID 74 (F): N 118.110 118.110 119.191 -1.081 RESID 74 (F): HA 3.333 3.333 3.942 -0.609 RESID 74 (F): CA 61.653 61.653 62.984 -1.331 RESID 74 (F): CB 38.540 38.540 38.940 -0.400 RESID 74 (F): H 8.511 8.511 8.721 -0.210 RESID 75 (D): N 117.145 117.145 118.977 -1.832 RESID 75 (D): HA 3.981 3.981 4.480 -0.499 RESID 75 (D): CA 58.004 58.004 58.415 -0.411 RESID 75 (D): CB 40.342 40.342 39.886 0.456 RESID 75 (D): H 7.601 7.601 8.813 -1.212 RESID 76 (E): N 120.605 120.605 119.939 0.666 RESID 76 (E): HA 4.050 4.050 4.108 -0.058 RESID 76 (E): CA 58.330 58.330 59.298 -0.968 RESID 76 (E): CB 30.095 30.095 29.449 0.646 RESID 76 (E): H 8.235 8.235 8.637 -0.402 RESID 77 (F): N 123.122 123.122 121.690 1.432 RESID 77 (F): HA 3.975 3.975 4.301 -0.326 RESID 77 (F): CA 60.508 60.508 61.747 -1.239 RESID 77 (F): CB 39.563 39.563 39.447 0.117 RESID 77 (F): H 8.983 8.983 8.712 0.271 RESID 78 (L): N 118.537 118.537 118.586 -0.049 RESID 78 (L): HA 3.289 3.289 3.856 -0.567 RESID 78 (L): CA 58.109 58.109 57.898 0.211 RESID 78 (L): CB 41.480 41.480 41.551 -0.071 RESID 78 (L): H 7.842 7.842 7.922 -0.080 RESID 79 (V): N 117.650 117.650 119.634 -1.984 RESID 79 (V): HA 3.271 3.271 3.573 -0.302 RESID 79 (V): CA 66.435 66.435 67.207 -0.772 RESID 79 (V): CB 31.014 31.014 31.941 -0.927 RESID 79 (V): H 6.834 6.834 7.664 -0.830 RESID 80 (M): N 120.117 120.117 119.544 0.573 RESID 80 (M): HA 3.550 3.550 4.001 -0.451 RESID 80 (M): CA 59.506 59.506 59.053 0.453 RESID 80 (M): CB 34.002 34.002 32.202 1.800 RESID 80 (M): H 7.990 7.990 8.356 -0.366 RESID 81 (M): N 116.622 116.622 120.281 -3.659 RESID 81 (M): HA 4.074 4.074 4.013 0.061 RESID 81 (M): CA 56.657 56.657 59.091 -2.434 RESID 81 (M): CB 32.334 32.334 32.662 -0.328 RESID 81 (M): H 8.148 8.148 7.446 0.702 RESID 82 (V): N 117.651 117.651 118.825 -1.174 RESID 82 (V): HA 3.934 3.934 3.600 0.334 RESID 82 (V): CA 66.177 66.177 66.851 -0.674 RESID 82 (V): CB 31.243 31.243 31.223 0.020 RESID 82 (V): H 8.082 8.082 7.725 0.357 RESID 83 (R): N 120.226 120.226 120.740 -0.514 RESID 83 (R): HA 3.821 3.821 4.058 -0.237 RESID 83 (R): CA 59.590 59.590 59.701 -0.111 RESID 83 (R): CB 29.982 29.982 29.989 -0.007 RESID 83 (R): H 8.086 8.086 8.714 -0.628 RESID 84 (C): N 115.892 115.892 118.826 -2.934 RESID 84 (C): HA 4.434 4.434 4.123 0.311 RESID 84 (C): CA 61.537 61.537 62.928 -1.391 RESID 84 (C): CB 27.440 27.440 27.155 0.284 RESID 84 (C): H 7.754 7.754 8.267 -0.513 RESID 85 (M): HA 4.416 4.416 4.283 0.133 RESID 85 (M): CA 57.720 57.720 58.041 -0.321 RESID 85 (M): CB 34.275 34.275 31.951 2.324 RESID 86 (K): N 119.961 119.961 119.413 0.548 RESID 86 (K): HA 4.348 4.348 3.903 0.445 RESID 86 (K): CA 56.728 56.728 59.197 -2.469 RESID 86 (K): CB 33.369 33.369 32.453 0.916 RESID 86 (K): H 7.886 7.886 7.853 0.033 RESID 87 (D): N 121.700 121.700 117.930 3.770 RESID 87 (D): HA 4.721 4.721 4.433 0.288 RESID 87 (D): CA 54.582 54.582 56.462 -1.880 RESID 87 (D): CB 41.302 41.302 40.962 0.340 RESID 87 (D): H 8.219 8.219 8.618 -0.399 RESID 88 (D): N 121.739 121.739 117.933 3.806 RESID 88 (D): HA 4.732 4.732 4.789 -0.057 RESID 88 (D): CA 54.254 54.254 52.438 1.815 RESID 88 (D): CB 41.348 41.348 40.048 1.300 RESID 88 (D): H 8.256 8.256 7.867 0.389 N HA C CA CB H RESID 3 (D): 1.739 -0.053 ----- -0.190 1.492 -0.121 RESID 4 (I): -0.853 0.196 ----- -0.278 0.290 0.417 RESID 5 (Y): 1.163 0.487 ----- -1.858 -0.474 -0.172 RESID 6 (K): 1.879 0.242 ----- 0.691 -0.113 -0.090 RESID 7 (A): -0.484 0.098 ----- 0.071 -0.307 -0.262 RESID 8 (A): -1.096 0.198 ----- -0.285 0.522 -0.770 RESID 9 (V): 1.121 0.129 ----- 0.080 0.345 0.682 RESID 10 (E): 0.047 0.092 ----- -0.327 0.148 0.301 RESID 11 (Q): -2.712 0.228 ----- -1.327 0.164 -0.851 RESID 12 (L): 0.086 0.488 ----- -0.704 0.866 -0.057 RESID 13 (T): 0.191 0.108 ----- 0.275 1.145 1.020 RESID 14 (E): 0.573 0.057 ----- -0.388 -0.083 0.134 RESID 15 (E): -1.519 -0.028 ----- 1.006 -0.081 0.199 RESID 16 (Q): 0.487 -0.489 ----- 0.375 0.842 0.223 RESID 17 (K): -0.408 -0.122 ----- 1.893 0.181 0.546 RESID 18 (N): -1.001 0.102 ----- -0.356 -0.628 0.378 RESID 19 (E): 3.421 0.203 ----- 0.992 -0.175 -0.108 RESID 20 (F): -4.883 0.785 ----- -0.923 -1.089 0.528 RESID 21 (K): 3.278 1.100 ----- -0.359 -0.479 1.070 RESID 22 (A): 0.663 0.162 ----- 0.286 -0.208 0.168 RESID 23 (A): ----- 0.065 ----- 0.411 0.903 ----- RESID 24 (F): 3.144 0.070 ----- 0.818 1.236 1.435 RESID 25 (D): -2.913 -0.111 ----- -0.206 -0.929 0.701 RESID 26 (I): 0.077 0.079 ----- -1.010 -0.173 -0.316 RESID 27 (F): 4.397 0.590 ----- -0.416 1.694 0.179 RESID 28 (V): -9.157 -0.335 ----- -0.225 1.499 0.059 RESID 29 (L): 5.482 -0.251 ----- 0.485 0.351 -0.389 RESID 30 (G): 8.071 ----- ----- 0.997 ----- 1.012 RESID 31 (A): 1.172 -0.172 ----- 1.172 0.358 0.543 RESID 32 (E): 1.954 0.071 ----- 0.214 0.009 0.404 RESID 33 (D): -1.733 0.173 ----- -1.556 0.499 0.021 RESID 34 (G): -0.524 ----- ----- 1.364 ----- -0.096 RESID 35 (C): -4.531 0.293 ----- 0.099 1.520 -0.284 RESID 36 (I): -5.584 -0.472 ----- 1.157 1.684 0.544 RESID 37 (S): 3.294 0.041 ----- 0.771 1.000 0.973 RESID 38 (T): -2.693 -0.338 ----- 0.364 -0.548 -0.006 RESID 39 (K): 1.635 0.052 ----- -0.040 0.067 0.519 RESID 40 (E): -0.243 0.164 ----- 2.158 0.543 0.230 RESID 41 (L): -0.836 0.232 ----- 0.329 0.865 -0.327 RESID 42 (G): -1.208 ----- ----- 1.048 ----- 0.053 RESID 43 (K): -0.795 -0.039 ----- 0.907 -0.044 -0.187 RESID 44 (V): -0.039 0.055 ----- 0.191 0.653 0.102 RESID 45 (M): -0.401 0.101 ----- 0.756 -0.024 -0.007 RESID 46 (R): -1.137 0.533 ----- 0.037 -0.041 0.611 RESID 47 (M): 4.796 0.068 ----- 0.900 0.010 0.416 RESID 48 (L): -0.508 0.217 ----- -0.983 -0.523 0.159 RESID 49 (G): 2.152 ----- ----- 1.439 ----- 0.187 RESID 50 (Q): -1.588 -0.017 ----- -0.492 -0.411 0.209 RESID 51 (N): -4.337 0.027 ----- 0.052 0.754 0.101 RESID 52 (P): ----- 0.148 ----- -0.642 -0.163 ----- RESID 53 (T): 4.531 -0.099 ----- 0.951 -1.698 0.977 RESID 54 (P): ----- -0.124 ----- 0.892 -0.090 ----- RESID 55 (E): -0.390 -0.077 ----- 0.770 0.023 -0.237 RESID 56 (E): 2.012 -0.131 ----- 0.529 0.712 0.099 RESID 57 (L): -1.205 0.016 ----- -0.201 1.072 0.420 RESID 58 (Q): -0.983 -0.242 ----- -0.590 0.351 -0.369 RESID 59 (E): -0.170 -0.035 ----- 0.895 0.221 0.105 RESID 60 (M): -3.518 -0.190 ----- -0.008 0.831 -0.307 RESID 61 (I): -1.775 -0.198 ----- -1.171 -0.086 -0.933 RESID 62 (D): -0.285 -0.113 ----- 0.390 0.080 0.935 RESID 63 (E): -2.747 -0.084 ----- 0.013 0.283 -0.277 RESID 64 (V): -8.638 0.596 ----- -4.472 0.275 -0.355 RESID 65 (D): 2.075 0.024 ----- -0.043 -0.813 -0.674 RESID 66 (E): 2.780 0.071 ----- -0.213 1.095 -0.061 RESID 67 (D): -1.082 0.037 ----- -1.529 -0.168 -0.262 RESID 68 (G): 1.058 ----- ----- 1.480 ----- -0.407 RESID 69 (S): 0.630 0.132 ----- 0.147 1.180 0.372 RESID 70 (G): 7.368 ----- ----- 0.365 ----- 2.250 RESID 71 (T): -3.417 -0.304 ----- -1.461 1.332 0.339 RESID 72 (V): 4.997 0.534 ----- -0.086 0.412 0.903 RESID 73 (D): 1.602 0.025 ----- 0.318 -2.084 0.529 RESID 74 (F): -1.081 -0.609 ----- -1.331 -0.400 -0.210 RESID 75 (D): -1.832 -0.499 ----- -0.411 0.456 -1.212 RESID 76 (E): 0.666 -0.058 ----- -0.968 0.646 -0.402 RESID 77 (F): 1.432 -0.326 ----- -1.239 0.117 0.271 RESID 78 (L): -0.049 -0.567 ----- 0.211 -0.071 -0.080 RESID 79 (V): -1.984 -0.302 ----- -0.772 -0.927 -0.830 RESID 80 (M): 0.573 -0.451 ----- 0.453 1.800 -0.366 RESID 81 (M): -3.659 0.061 ----- -2.434 -0.328 0.702 RESID 82 (V): -1.174 0.334 ----- -0.674 0.020 0.357 RESID 83 (R): -0.514 -0.237 ----- -0.111 -0.007 -0.628 RESID 84 (C): -2.934 0.311 ----- -1.391 0.284 -0.513 RESID 85 (M): ----- 0.133 ----- -0.321 2.324 ----- RESID 86 (K): 0.548 0.445 ----- -2.469 0.916 0.033 RESID 87 (D): 3.770 0.288 ----- -1.880 0.340 -0.399 RESID 88 (D): 3.806 -0.057 ----- 1.815 1.300 0.389 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 82 Average Difference: -0.001 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 93 Average Difference: -0.056 +/- 0.293 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: 1.047 ppm Count: 87 Average Difference: 0.065 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 81 Average Difference: -0.285 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 82 Average Difference: -0.125 +/- 0.560 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.557 0.099 RESID 2 (D): CA 54.796 54.796 56.372 -1.576 RESID 2 (D): CB 41.624 41.624 40.167 1.457 RESID 3 (D): N 122.846 122.846 120.476 2.370 RESID 3 (D): HA 4.489 4.489 4.489 -0.001 RESID 3 (D): CA 55.825 55.825 57.069 -1.244 RESID 3 (D): CB 41.421 41.421 40.163 1.258 RESID 3 (D): H 8.509 8.509 8.911 -0.402 RESID 4 (I): N 119.356 119.356 119.416 -0.060 RESID 4 (I): HA 3.916 3.916 3.903 0.013 RESID 4 (I): CA 63.695 63.695 63.147 0.548 RESID 4 (I): CB 37.856 37.856 38.126 -0.270 RESID 4 (I): H 8.227 8.227 7.551 0.676 RESID 5 (Y): N 121.143 121.143 120.817 0.326 RESID 5 (Y): HA 4.411 4.411 3.928 0.483 RESID 5 (Y): CA 60.139 60.139 62.321 -2.182 RESID 5 (Y): CB 37.788 37.788 38.354 -0.566 RESID 5 (Y): H 7.639 7.639 7.607 0.032 RESID 6 (K): N 120.843 120.843 119.230 1.613 RESID 6 (K): HA 3.989 3.989 3.955 0.034 RESID 6 (K): CA 59.578 59.578 59.536 0.042 RESID 6 (K): CB 32.319 32.319 32.467 -0.148 RESID 6 (K): H 7.929 7.929 8.285 -0.356 RESID 7 (A): N 120.497 120.497 121.453 -0.956 RESID 7 (A): HA 4.144 4.144 4.169 -0.025 RESID 7 (A): CA 54.651 54.651 54.741 -0.090 RESID 7 (A): CB 17.978 17.978 18.272 -0.294 RESID 7 (A): H 7.934 7.934 7.683 0.251 RESID 8 (A): N 119.953 119.953 121.664 -1.711 RESID 8 (A): HA 4.182 4.182 3.972 0.210 RESID 8 (A): CA 54.675 54.675 55.003 -0.328 RESID 8 (A): CB 18.473 18.473 18.085 0.387 RESID 8 (A): H 7.479 7.479 8.075 -0.596 RESID 9 (V): N 119.227 119.227 118.044 1.183 RESID 9 (V): HA 3.561 3.561 3.512 0.049 RESID 9 (V): CA 66.248 66.248 66.156 0.092 RESID 9 (V): CB 32.064 32.064 31.233 0.831 RESID 9 (V): H 8.030 8.030 7.550 0.480 RESID 10 (E): N 118.451 118.451 118.499 -0.048 RESID 10 (E): HA 4.117 4.117 3.986 0.131 RESID 10 (E): CA 58.360 58.360 58.684 -0.324 RESID 10 (E): CB 29.549 29.549 29.496 0.053 RESID 10 (E): H 7.763 7.763 7.775 -0.012 RESID 11 (Q): N 114.938 114.938 116.844 -1.906 RESID 11 (Q): HA 4.306 4.306 4.113 0.193 RESID 11 (Q): CA 55.612 55.612 56.557 -0.945 RESID 11 (Q): CB 29.388 29.388 28.846 0.542 RESID 11 (Q): H 7.405 7.405 7.792 -0.387 RESID 12 (L): N 120.828 120.828 120.784 0.044 RESID 12 (L): HA 4.531 4.531 4.134 0.397 RESID 12 (L): CA 55.320 55.320 55.091 0.229 RESID 12 (L): CB 43.126 43.126 42.087 1.039 RESID 12 (L): H 7.385 7.385 7.320 0.065 RESID 13 (T): N 113.928 113.928 114.004 -0.076 RESID 13 (T): HA 4.445 4.445 4.473 -0.028 RESID 13 (T): CA 60.804 60.804 60.236 0.568 RESID 13 (T): CB 71.151 71.151 70.272 0.879 RESID 13 (T): H 8.930 8.930 7.976 0.954 RESID 14 (E): N 121.720 121.720 120.800 0.920 RESID 14 (E): HA 3.988 3.988 4.016 -0.028 RESID 14 (E): CA 59.958 59.958 60.456 -0.498 RESID 14 (E): CB 29.275 29.275 29.013 0.262 RESID 14 (E): H 9.028 9.028 8.990 0.038 RESID 15 (E): N 117.744 117.744 118.611 -0.867 RESID 15 (E): HA 4.063 4.063 4.142 -0.079 RESID 15 (E): CA 60.335 60.335 59.420 0.915 RESID 15 (E): CB 29.160 29.160 28.920 0.240 RESID 15 (E): H 8.651 8.651 8.703 -0.052 RESID 16 (Q): N 119.476 119.476 118.518 0.958 RESID 16 (Q): HA 3.812 3.812 4.333 -0.521 RESID 16 (Q): CA 59.109 59.109 58.337 0.772 RESID 16 (Q): CB 29.391 29.391 28.471 0.920 RESID 16 (Q): H 7.872 7.872 7.775 0.097 RESID 17 (K): N 118.609 118.609 119.565 -0.956 RESID 17 (K): HA 4.011 4.011 4.150 -0.139 RESID 17 (K): CA 61.873 61.873 60.733 1.140 RESID 17 (K): CB 32.149 32.149 32.301 -0.152 RESID 17 (K): H 8.572 8.572 8.321 0.251 RESID 18 (N): N 117.908 117.908 118.703 -0.795 RESID 18 (N): HA 4.564 4.564 4.504 0.060 RESID 18 (N): CA 56.022 56.022 56.195 -0.173 RESID 18 (N): CB 37.884 37.884 38.001 -0.117 RESID 18 (N): H 8.581 8.581 8.126 0.455 RESID 19 (E): N 123.446 123.446 120.270 3.176 RESID 19 (E): HA 4.178 4.178 4.047 0.131 RESID 19 (E): CA 59.926 59.926 59.358 0.568 RESID 19 (E): CB 29.004 29.004 29.691 -0.687 RESID 19 (E): H 7.993 7.993 8.012 -0.019 RESID 20 (F): N 117.821 117.821 120.443 -2.622 RESID 20 (F): HA 4.922 4.922 4.254 0.668 RESID 20 (F): CA 59.844 59.844 60.203 -0.358 RESID 20 (F): CB 37.902 37.902 39.113 -1.211 RESID 20 (F): H 8.528 8.528 7.956 0.572 RESID 21 (K): N 122.656 122.656 120.404 2.252 RESID 21 (K): HA 4.029 4.029 3.035 0.994 RESID 21 (K): CA 58.695 58.695 58.840 -0.145 RESID 21 (K): CB 31.651 31.651 31.905 -0.254 RESID 21 (K): H 8.929 8.929 8.323 0.606 RESID 22 (A): N 121.479 121.479 120.152 1.327 RESID 22 (A): HA 4.206 4.206 4.046 0.160 RESID 22 (A): CA 55.100 55.100 54.940 0.160 RESID 22 (A): CB 17.866 17.866 18.182 -0.316 RESID 22 (A): H 7.799 7.799 7.742 0.057 RESID 23 (A): HA 4.083 4.083 4.156 -0.073 RESID 23 (A): CA 55.161 55.161 54.813 0.348 RESID 23 (A): CB 18.997 18.997 18.272 0.725 RESID 24 (F): N 121.493 121.493 119.109 2.384 RESID 24 (F): HA 3.473 3.473 3.740 -0.267 RESID 24 (F): CA 62.426 62.426 61.801 0.625 RESID 24 (F): CB 39.779 39.779 39.089 0.690 RESID 24 (F): H 9.053 9.053 8.188 0.865 RESID 25 (D): N 116.518 116.518 118.210 -1.692 RESID 25 (D): HA 4.229 4.229 4.367 -0.138 RESID 25 (D): CA 57.025 57.025 57.430 -0.405 RESID 25 (D): CB 39.863 39.863 40.521 -0.658 RESID 25 (D): H 8.512 8.512 7.918 0.594 RESID 26 (I): N 119.213 119.213 118.614 0.599 RESID 26 (I): HA 3.785 3.785 3.806 -0.021 RESID 26 (I): CA 63.688 63.688 64.254 -0.567 RESID 26 (I): CB 37.954 37.954 38.340 -0.386 RESID 26 (I): H 7.221 7.221 7.527 -0.306 RESID 27 (F): N 123.265 123.265 120.206 3.059 RESID 27 (F): HA 4.738 4.738 4.146 0.592 RESID 27 (F): CA 60.009 60.009 61.622 -1.613 RESID 27 (F): CB 40.310 40.310 38.869 1.441 RESID 27 (F): H 8.287 8.287 8.560 -0.273 RESID 28 (V): N 106.013 106.013 114.646 -8.633 RESID 28 (V): HA 3.973 3.973 3.793 0.180 RESID 28 (V): CA 61.298 61.298 63.044 -1.746 RESID 28 (V): CB 31.579 31.579 30.368 1.211 RESID 28 (V): H 7.544 7.544 7.456 0.088 RESID 29 (L): N 125.830 125.830 119.674 6.156 RESID 29 (L): HA 4.076 4.076 4.103 -0.027 RESID 29 (L): CA 57.516 57.516 57.269 0.247 RESID 29 (L): CB 41.577 41.577 41.006 0.571 RESID 29 (L): H 7.240 7.240 7.525 -0.285 RESID 30 (G): N 112.625 112.625 105.018 7.607 RESID 30 (G): CA 45.409 45.409 44.730 0.679 RESID 30 (G): H 8.879 8.879 7.709 1.170 RESID 31 (A): N 124.424 124.424 124.205 0.219 RESID 31 (A): HA 4.451 4.451 4.720 -0.269 RESID 31 (A): CA 52.173 52.173 50.871 1.302 RESID 31 (A): CB 19.857 19.857 19.968 -0.111 RESID 31 (A): H 8.077 8.077 7.752 0.325 RESID 32 (E): N 125.293 125.293 123.694 1.599 RESID 32 (E): HA 4.086 4.086 4.003 0.083 RESID 32 (E): CA 59.108 59.108 58.778 0.330 RESID 32 (E): CB 29.826 29.826 29.143 0.683 RESID 32 (E): H 9.216 9.216 9.005 0.211 RESID 33 (D): N 115.502 115.502 117.853 -2.351 RESID 33 (D): HA 4.709 4.709 4.466 0.243 RESID 33 (D): CA 52.992 52.992 54.062 -1.070 RESID 33 (D): CB 41.078 41.078 40.185 0.893 RESID 33 (D): H 8.177 8.177 8.056 0.121 RESID 34 (G): N 105.896 105.896 108.920 -3.024 RESID 34 (G): CA 46.638 46.638 45.289 1.349 RESID 34 (G): H 7.588 7.588 8.082 -0.494 RESID 35 (C): N 114.179 114.179 118.261 -4.082 RESID 35 (C): HA 4.989 4.989 4.815 0.174 RESID 35 (C): CA 57.668 57.668 57.856 -0.188 RESID 35 (C): CB 31.737 31.737 30.873 0.864 RESID 35 (C): H 7.438 7.438 7.982 -0.544 RESID 36 (I): N 119.578 119.578 124.262 -4.684 RESID 36 (I): HA 3.706 3.706 4.247 -0.541 RESID 36 (I): CA 62.762 62.762 61.694 1.068 RESID 36 (I): CB 39.786 39.786 38.300 1.486 RESID 36 (I): H 8.847 8.847 8.498 0.349 RESID 37 (S): N 126.282 126.282 122.287 3.995 RESID 37 (S): HA 5.059 5.059 5.088 -0.029 RESID 37 (S): CA 57.226 57.226 56.755 0.471 RESID 37 (S): CB 66.983 66.983 65.966 1.018 RESID 37 (S): H 9.462 9.462 8.566 0.896 RESID 38 (T): N 112.015 112.015 113.722 -1.707 RESID 38 (T): HA 3.730 3.730 4.093 -0.363 RESID 38 (T): CA 66.443 66.443 65.987 0.456 RESID 38 (T): CB 67.740 67.740 68.203 -0.463 RESID 38 (T): H 8.796 8.796 8.924 -0.128 RESID 39 (K): N 123.244 123.244 121.215 2.029 RESID 39 (K): HA 4.060 4.060 4.038 0.022 RESID 39 (K): CA 59.557 59.557 59.528 0.029 RESID 39 (K): CB 32.240 32.240 32.045 0.195 RESID 39 (K): H 8.050 8.050 7.542 0.508 RESID 40 (E): N 119.359 119.359 119.982 -0.623 RESID 40 (E): HA 4.198 4.198 4.070 0.128 RESID 40 (E): CA 60.766 60.766 58.797 1.969 RESID 40 (E): CB 29.914 29.914 29.466 0.448 RESID 40 (E): H 7.750 7.750 7.493 0.257 RESID 41 (L): N 119.256 119.256 120.017 -0.761 RESID 41 (L): HA 4.198 4.198 4.228 -0.030 RESID 41 (L): CA 57.884 57.884 57.389 0.495 RESID 41 (L): CB 42.578 42.578 41.147 1.431 RESID 41 (L): H 8.349 8.349 8.729 -0.380 RESID 42 (G): N 106.053 106.053 106.780 -0.727 RESID 42 (G): CA 48.140 48.140 47.409 0.731 RESID 42 (G): H 8.503 8.503 8.414 0.089 RESID 43 (K): N 120.946 120.946 122.353 -1.407 RESID 43 (K): HA 4.007 4.007 4.146 -0.139 RESID 43 (K): CA 59.961 59.961 58.372 1.589 RESID 43 (K): CB 32.374 32.374 32.058 0.316 RESID 43 (K): H 7.319 7.319 7.462 -0.143 RESID 44 (V): N 119.639 119.639 121.227 -1.588 RESID 44 (V): HA 3.595 3.595 3.635 -0.040 RESID 44 (V): CA 66.306 66.306 66.520 -0.214 RESID 44 (V): CB 31.792 31.792 31.407 0.385 RESID 44 (V): H 7.570 7.570 7.576 -0.006 RESID 45 (M): N 116.846 116.846 117.939 -1.093 RESID 45 (M): HA 4.186 4.186 4.105 0.081 RESID 45 (M): CA 58.345 58.345 58.277 0.068 RESID 45 (M): CB 31.125 31.125 31.703 -0.578 RESID 45 (M): H 8.438 8.438 8.555 -0.117 RESID 46 (R): N 118.762 118.762 120.691 -1.929 RESID 46 (R): HA 4.652 4.652 4.310 0.342 RESID 46 (R): CA 59.351 59.351 59.258 0.093 RESID 46 (R): CB 30.055 30.055 29.964 0.091 RESID 46 (R): H 8.114 8.114 7.924 0.190 RESID 47 (M): N 122.339 122.339 120.234 2.105 RESID 47 (M): HA 4.225 4.225 4.152 0.073 RESID 47 (M): CA 59.117 59.117 58.682 0.435 RESID 47 (M): CB 32.404 32.404 32.624 -0.220 RESID 47 (M): H 7.889 7.889 7.775 0.114 RESID 48 (L): N 117.654 117.654 116.868 0.786 RESID 48 (L): HA 4.408 4.408 4.303 0.105 RESID 48 (L): CA 54.657 54.657 55.075 -0.418 RESID 48 (L): CB 41.779 41.779 42.117 -0.338 RESID 48 (L): H 7.516 7.516 7.681 -0.165 RESID 49 (G): N 107.494 107.494 105.881 1.613 RESID 49 (G): CA 45.899 45.899 44.698 1.201 RESID 49 (G): H 7.875 7.875 7.753 0.122 RESID 50 (Q): N 118.165 118.165 120.341 -2.176 RESID 50 (Q): HA 4.504 4.504 4.438 0.066 RESID 50 (Q): CA 54.062 54.062 54.505 -0.443 RESID 50 (Q): CB 31.096 31.096 30.457 0.639 RESID 50 (Q): H 8.025 8.025 8.339 -0.314 RESID 51 (N): N 116.752 116.752 120.333 -3.581 RESID 51 (N): HA 5.156 5.156 5.075 0.081 RESID 51 (N): CA 51.184 51.184 51.527 -0.343 RESID 51 (N): CB 39.252 39.252 39.800 -0.548 RESID 51 (N): H 8.706 8.706 8.717 -0.011 RESID 52 (P): HA 4.771 4.771 4.744 0.027 RESID 52 (P): CA 62.223 62.223 62.765 -0.542 RESID 52 (P): CB 32.016 32.016 32.842 -0.826 RESID 53 (T): N 114.441 114.441 108.430 6.011 RESID 53 (T): HA 4.623 4.623 4.749 -0.126 RESID 53 (T): CA 60.314 60.314 58.525 1.789 RESID 53 (T): CB 68.422 68.422 70.440 -2.018 RESID 53 (T): H 8.899 8.899 7.809 1.090 RESID 54 (P): HA 4.181 4.181 4.111 0.070 RESID 54 (P): CA 66.187 66.187 65.440 0.747 RESID 54 (P): CB 31.768 31.768 31.653 0.115 RESID 55 (E): N 117.303 117.303 117.279 0.024 RESID 55 (E): HA 4.025 4.025 4.043 -0.018 RESID 55 (E): CA 60.510 60.510 59.942 0.568 RESID 55 (E): CB 28.766 28.766 29.096 -0.330 RESID 55 (E): H 8.751 8.751 8.979 -0.228 RESID 56 (E): N 121.627 121.627 120.230 1.397 RESID 56 (E): HA 3.997 3.997 4.188 -0.191 RESID 56 (E): CA 59.200 59.200 58.625 0.575 RESID 56 (E): CB 30.049 30.049 28.869 1.180 RESID 56 (E): H 7.813 7.813 7.815 -0.002 RESID 57 (L): N 118.921 118.921 121.342 -2.421 RESID 57 (L): HA 4.032 4.032 4.044 -0.012 RESID 57 (L): CA 57.774 57.774 58.001 -0.227 RESID 57 (L): CB 42.648 42.648 41.711 0.937 RESID 57 (L): H 8.143 8.143 8.302 -0.159 RESID 58 (Q): N 117.966 117.966 118.541 -0.575 RESID 58 (Q): HA 3.706 3.706 3.989 -0.283 RESID 58 (Q): CA 58.237 58.237 58.717 -0.480 RESID 58 (Q): CB 28.483 28.483 28.109 0.374 RESID 58 (Q): H 8.001 8.001 8.076 -0.075 RESID 59 (E): N 119.177 119.177 120.284 -1.107 RESID 59 (E): HA 4.041 4.041 4.061 -0.020 RESID 59 (E): CA 59.638 59.638 58.967 0.671 RESID 59 (E): CB 29.430 29.430 29.407 0.024 RESID 59 (E): H 7.935 7.935 7.705 0.231 RESID 60 (M): N 117.654 117.654 119.609 -1.955 RESID 60 (M): HA 3.936 3.936 4.138 -0.202 RESID 60 (M): CA 59.488 59.488 59.428 0.060 RESID 60 (M): CB 33.570 33.570 32.636 0.934 RESID 60 (M): H 7.640 7.640 8.064 -0.424 RESID 61 (I): N 118.132 118.132 119.614 -1.482 RESID 61 (I): HA 3.355 3.355 3.522 -0.167 RESID 61 (I): CA 64.391 64.391 65.492 -1.101 RESID 61 (I): CB 37.439 37.439 37.528 -0.089 RESID 61 (I): H 7.334 7.334 7.803 -0.469 RESID 62 (D): N 119.480 119.480 120.362 -0.882 RESID 62 (D): HA 4.274 4.274 4.378 -0.104 RESID 62 (D): CA 57.424 57.424 57.760 -0.336 RESID 62 (D): CB 40.307 40.307 40.463 -0.156 RESID 62 (D): H 8.754 8.754 8.040 0.714 RESID 63 (E): N 116.032 116.032 118.540 -2.508 RESID 63 (E): HA 4.031 4.031 4.112 -0.081 RESID 63 (E): CA 58.818 58.818 58.741 0.077 RESID 63 (E): CB 30.459 30.459 30.089 0.370 RESID 63 (E): H 7.588 7.588 7.680 -0.092 RESID 64 (V): N 107.386 107.386 117.242 -9.856 RESID 64 (V): HA 4.526 4.526 3.884 0.642 RESID 64 (V): CA 60.594 60.594 64.482 -3.888 RESID 64 (V): CB 32.361 32.361 32.364 -0.003 RESID 64 (V): H 7.222 7.222 7.249 -0.027 RESID 65 (D): N 121.993 121.993 120.172 1.821 RESID 65 (D): HA 4.660 4.660 4.727 -0.067 RESID 65 (D): CA 53.470 53.470 54.047 -0.577 RESID 65 (D): CB 40.397 40.397 41.034 -0.637 RESID 65 (D): H 7.576 7.576 8.176 -0.600 RESID 66 (E): N 128.234 128.234 123.867 4.367 RESID 66 (E): HA 4.180 4.180 4.049 0.131 RESID 66 (E): CA 58.471 58.471 58.853 -0.383 RESID 66 (E): CB 30.870 30.870 29.943 0.927 RESID 66 (E): H 8.586 8.586 8.821 -0.235 RESID 67 (D): N 114.535 114.535 116.527 -1.992 RESID 67 (D): HA 4.722 4.722 4.560 0.162 RESID 67 (D): CA 52.428 52.428 53.752 -1.324 RESID 67 (D): CB 40.337 40.337 40.173 0.164 RESID 67 (D): H 7.969 7.969 8.293 -0.324 RESID 68 (G): N 108.961 108.961 107.705 1.256 RESID 68 (G): CA 47.178 47.178 45.789 1.389 RESID 68 (G): H 7.766 7.766 8.068 -0.302 RESID 69 (S): N 116.683 116.683 115.971 0.712 RESID 69 (S): HA 4.234 4.234 4.211 0.023 RESID 69 (S): CA 60.271 60.271 59.722 0.549 RESID 69 (S): CB 64.864 64.864 64.042 0.822 RESID 69 (S): H 8.469 8.469 8.680 -0.211 RESID 70 (G): N 116.564 116.564 109.333 7.231 RESID 70 (G): CA 45.694 45.694 44.920 0.774 RESID 70 (G): H 10.834 10.834 8.192 2.642 RESID 71 (T): N 107.543 107.543 112.055 -4.512 RESID 71 (T): HA 4.891 4.891 5.045 -0.154 RESID 71 (T): CA 58.480 58.480 60.052 -1.572 RESID 71 (T): CB 73.920 73.920 72.505 1.415 RESID 71 (T): H 7.651 7.651 7.595 0.056 RESID 72 (V): N 126.890 126.890 122.810 4.080 RESID 72 (V): HA 5.068 5.068 4.805 0.263 RESID 72 (V): CA 61.691 61.691 61.481 0.210 RESID 72 (V): CB 33.970 33.970 33.545 0.425 RESID 72 (V): H 9.698 9.698 8.854 0.844 RESID 73 (D): N 129.120 129.120 125.776 3.344 RESID 73 (D): HA 5.154 5.154 5.003 0.151 RESID 73 (D): CA 52.448 52.448 53.638 -1.190 RESID 73 (D): CB 41.552 41.552 43.510 -1.958 RESID 73 (D): H 8.807 8.807 8.563 0.244 RESID 74 (F): N 118.110 118.110 121.550 -3.440 RESID 74 (F): HA 3.333 3.333 3.806 -0.473 RESID 74 (F): CA 61.653 61.653 62.639 -0.986 RESID 74 (F): CB 38.540 38.540 39.399 -0.859 RESID 74 (F): H 8.511 8.511 8.902 -0.391 RESID 75 (D): N 117.145 117.145 118.806 -1.661 RESID 75 (D): HA 3.981 3.981 4.348 -0.367 RESID 75 (D): CA 58.004 58.004 59.006 -1.002 RESID 75 (D): CB 40.342 40.342 40.296 0.046 RESID 75 (D): H 7.601 7.601 8.817 -1.216 RESID 76 (E): N 120.605 120.605 120.051 0.554 RESID 76 (E): HA 4.050 4.050 4.043 0.007 RESID 76 (E): CA 58.330 58.330 59.306 -0.976 RESID 76 (E): CB 30.095 30.095 29.500 0.595 RESID 76 (E): H 8.235 8.235 8.519 -0.284 RESID 77 (F): N 123.122 123.122 121.080 2.042 RESID 77 (F): HA 3.975 3.975 4.253 -0.278 RESID 77 (F): CA 60.508 60.508 61.580 -1.072 RESID 77 (F): CB 39.563 39.563 39.410 0.153 RESID 77 (F): H 8.983 8.983 8.575 0.408 RESID 78 (L): N 118.537 118.537 118.856 -0.319 RESID 78 (L): HA 3.289 3.289 3.501 -0.212 RESID 78 (L): CA 58.109 58.109 57.857 0.252 RESID 78 (L): CB 41.480 41.480 41.417 0.063 RESID 78 (L): H 7.842 7.842 7.506 0.336 RESID 79 (V): N 117.650 117.650 118.840 -1.190 RESID 79 (V): HA 3.271 3.271 3.543 -0.272 RESID 79 (V): CA 66.435 66.435 67.018 -0.583 RESID 79 (V): CB 31.014 31.014 31.711 -0.697 RESID 79 (V): H 6.834 6.834 7.597 -0.763 RESID 80 (M): N 120.117 120.117 119.647 0.470 RESID 80 (M): HA 3.550 3.550 4.016 -0.466 RESID 80 (M): CA 59.506 59.506 59.048 0.458 RESID 80 (M): CB 34.002 34.002 32.370 1.632 RESID 80 (M): H 7.990 7.990 7.542 0.449 RESID 81 (M): N 116.622 116.622 119.621 -2.999 RESID 81 (M): HA 4.074 4.074 3.943 0.131 RESID 81 (M): CA 56.657 56.657 58.891 -2.233 RESID 81 (M): CB 32.334 32.334 32.239 0.095 RESID 81 (M): H 8.148 8.148 7.418 0.730 RESID 82 (V): N 117.651 117.651 119.126 -1.475 RESID 82 (V): HA 3.934 3.934 3.462 0.472 RESID 82 (V): CA 66.177 66.177 66.429 -0.252 RESID 82 (V): CB 31.243 31.243 30.498 0.744 RESID 82 (V): H 8.082 8.082 7.815 0.267 RESID 83 (R): N 120.226 120.226 120.246 -0.020 RESID 83 (R): HA 3.821 3.821 4.117 -0.296 RESID 83 (R): CA 59.590 59.590 59.946 -0.356 RESID 83 (R): CB 29.982 29.982 30.035 -0.053 RESID 83 (R): H 8.086 8.086 8.115 -0.029 RESID 84 (C): N 115.892 115.892 117.508 -1.616 RESID 84 (C): HA 4.434 4.434 4.321 0.113 RESID 84 (C): CA 61.537 61.537 63.556 -2.019 RESID 84 (C): CB 27.440 27.440 27.255 0.185 RESID 84 (C): H 7.754 7.754 7.857 -0.103 RESID 85 (M): HA 4.416 4.416 4.229 0.187 RESID 85 (M): CA 57.720 57.720 57.688 0.032 RESID 85 (M): CB 34.275 34.275 32.472 1.803 RESID 86 (K): N 119.961 119.961 115.483 4.478 RESID 86 (K): HA 4.348 4.348 4.404 -0.056 RESID 86 (K): CA 56.728 56.728 56.268 0.460 RESID 86 (K): CB 33.369 33.369 33.374 -0.006 RESID 86 (K): H 7.886 7.886 8.354 -0.468 RESID 87 (D): N 121.700 121.700 119.586 2.114 RESID 87 (D): HA 4.721 4.721 4.740 -0.019 RESID 87 (D): CA 54.582 54.582 53.763 0.819 RESID 87 (D): CB 41.302 41.302 44.572 -3.270 RESID 87 (D): H 8.219 8.219 7.929 0.290 RESID 88 (D): N 121.739 121.739 123.847 -2.108 RESID 88 (D): HA 4.732 4.732 4.733 -0.001 RESID 88 (D): CA 54.254 54.254 53.708 0.546 RESID 88 (D): CB 41.348 41.348 40.083 1.265 RESID 88 (D): H 8.256 8.256 8.532 -0.276 N HA C CA CB H RESID 3 (D): 2.370 -0.001 ----- -1.244 1.258 -0.402 RESID 4 (I): -0.060 0.013 ----- 0.548 -0.270 0.676 RESID 5 (Y): 0.326 0.483 ----- -2.182 -0.566 0.032 RESID 6 (K): 1.613 0.034 ----- 0.042 -0.148 -0.356 RESID 7 (A): -0.956 -0.025 ----- -0.090 -0.294 0.251 RESID 8 (A): -1.711 0.210 ----- -0.328 0.387 -0.596 RESID 9 (V): 1.183 0.049 ----- 0.092 0.831 0.480 RESID 10 (E): -0.048 0.131 ----- -0.324 0.053 -0.012 RESID 11 (Q): -1.906 0.193 ----- -0.945 0.542 -0.387 RESID 12 (L): 0.044 0.397 ----- 0.229 1.039 0.065 RESID 13 (T): -0.076 -0.028 ----- 0.568 0.879 0.954 RESID 14 (E): 0.920 -0.028 ----- -0.498 0.262 0.038 RESID 15 (E): -0.867 -0.079 ----- 0.915 0.240 -0.052 RESID 16 (Q): 0.958 -0.521 ----- 0.772 0.920 0.097 RESID 17 (K): -0.956 -0.139 ----- 1.140 -0.152 0.251 RESID 18 (N): -0.795 0.060 ----- -0.173 -0.117 0.455 RESID 19 (E): 3.176 0.131 ----- 0.568 -0.687 -0.019 RESID 20 (F): -2.622 0.668 ----- -0.358 -1.211 0.572 RESID 21 (K): 2.252 0.994 ----- -0.145 -0.254 0.606 RESID 22 (A): 1.327 0.160 ----- 0.160 -0.316 0.057 RESID 23 (A): ----- -0.073 ----- 0.348 0.725 ----- RESID 24 (F): 2.384 -0.267 ----- 0.625 0.690 0.865 RESID 25 (D): -1.692 -0.138 ----- -0.405 -0.658 0.594 RESID 26 (I): 0.599 -0.021 ----- -0.567 -0.386 -0.306 RESID 27 (F): 3.059 0.592 ----- -1.613 1.441 -0.273 RESID 28 (V): -8.633 0.180 ----- -1.746 1.211 0.088 RESID 29 (L): 6.156 -0.027 ----- 0.247 0.571 -0.285 RESID 30 (G): 7.607 ----- ----- 0.679 ----- 1.170 RESID 31 (A): 0.219 -0.269 ----- 1.302 -0.111 0.325 RESID 32 (E): 1.599 0.083 ----- 0.330 0.683 0.211 RESID 33 (D): -2.351 0.243 ----- -1.070 0.893 0.121 RESID 34 (G): -3.024 ----- ----- 1.349 ----- -0.494 RESID 35 (C): -4.082 0.174 ----- -0.188 0.864 -0.544 RESID 36 (I): -4.684 -0.541 ----- 1.068 1.486 0.349 RESID 37 (S): 3.995 -0.029 ----- 0.471 1.018 0.896 RESID 38 (T): -1.707 -0.363 ----- 0.456 -0.463 -0.128 RESID 39 (K): 2.029 0.022 ----- 0.029 0.195 0.508 RESID 40 (E): -0.623 0.128 ----- 1.969 0.448 0.257 RESID 41 (L): -0.761 -0.030 ----- 0.495 1.431 -0.380 RESID 42 (G): -0.727 ----- ----- 0.731 ----- 0.089 RESID 43 (K): -1.407 -0.139 ----- 1.589 0.316 -0.143 RESID 44 (V): -1.588 -0.040 ----- -0.214 0.385 -0.006 RESID 45 (M): -1.093 0.081 ----- 0.068 -0.578 -0.117 RESID 46 (R): -1.929 0.342 ----- 0.093 0.091 0.190 RESID 47 (M): 2.105 0.073 ----- 0.435 -0.220 0.114 RESID 48 (L): 0.786 0.105 ----- -0.418 -0.338 -0.165 RESID 49 (G): 1.613 ----- ----- 1.201 ----- 0.122 RESID 50 (Q): -2.176 0.066 ----- -0.443 0.639 -0.314 RESID 51 (N): -3.581 0.081 ----- -0.343 -0.548 -0.011 RESID 52 (P): ----- 0.027 ----- -0.542 -0.826 ----- RESID 53 (T): 6.011 -0.126 ----- 1.789 -2.018 1.090 RESID 54 (P): ----- 0.070 ----- 0.747 0.115 ----- RESID 55 (E): 0.024 -0.018 ----- 0.568 -0.330 -0.228 RESID 56 (E): 1.397 -0.191 ----- 0.575 1.180 -0.002 RESID 57 (L): -2.421 -0.012 ----- -0.227 0.937 -0.159 RESID 58 (Q): -0.575 -0.283 ----- -0.480 0.374 -0.075 RESID 59 (E): -1.107 -0.020 ----- 0.671 0.024 0.231 RESID 60 (M): -1.955 -0.202 ----- 0.060 0.934 -0.424 RESID 61 (I): -1.482 -0.167 ----- -1.101 -0.089 -0.469 RESID 62 (D): -0.882 -0.104 ----- -0.336 -0.156 0.714 RESID 63 (E): -2.508 -0.081 ----- 0.077 0.370 -0.092 RESID 64 (V): -9.856 0.642 ----- -3.888 -0.003 -0.027 RESID 65 (D): 1.821 -0.067 ----- -0.577 -0.637 -0.600 RESID 66 (E): 4.367 0.131 ----- -0.383 0.927 -0.235 RESID 67 (D): -1.992 0.162 ----- -1.324 0.164 -0.324 RESID 68 (G): 1.256 ----- ----- 1.389 ----- -0.302 RESID 69 (S): 0.712 0.023 ----- 0.549 0.822 -0.211 RESID 70 (G): 7.231 ----- ----- 0.774 ----- 2.642 RESID 71 (T): -4.512 -0.154 ----- -1.572 1.415 0.056 RESID 72 (V): 4.080 0.263 ----- 0.210 0.425 0.844 RESID 73 (D): 3.344 0.151 ----- -1.190 -1.958 0.244 RESID 74 (F): -3.440 -0.473 ----- -0.986 -0.859 -0.391 RESID 75 (D): -1.661 -0.367 ----- -1.002 0.046 -1.216 RESID 76 (E): 0.554 0.007 ----- -0.976 0.595 -0.284 RESID 77 (F): 2.042 -0.278 ----- -1.072 0.153 0.408 RESID 78 (L): -0.319 -0.212 ----- 0.252 0.063 0.336 RESID 79 (V): -1.190 -0.272 ----- -0.583 -0.697 -0.763 RESID 80 (M): 0.470 -0.466 ----- 0.458 1.632 0.449 RESID 81 (M): -2.999 0.131 ----- -2.233 0.095 0.730 RESID 82 (V): -1.475 0.472 ----- -0.252 0.744 0.267 RESID 83 (R): -0.020 -0.296 ----- -0.356 -0.053 -0.029 RESID 84 (C): -1.616 0.113 ----- -2.019 0.185 -0.103 RESID 85 (M): ----- 0.187 ----- 0.032 1.803 ----- RESID 86 (K): 4.478 -0.056 ----- 0.460 -0.006 -0.468 RESID 87 (D): 2.114 -0.019 ----- 0.819 -3.270 0.290 RESID 88 (D): -2.108 -0.001 ----- 0.546 1.265 -0.276 DATA CS_STAT_INFO N RMS: 2.915 ppm Count: 82 Average Difference: 0.073 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 93 Average Difference: -0.041 +/- 0.264 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: 0.977 ppm Count: 87 Average Difference: 0.086 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 81 Average Difference: -0.210 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 82 Average Difference: -0.086 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.444 0.212 RESID 2 (D): CA 54.796 54.796 56.388 -1.592 RESID 2 (D): CB 41.624 41.624 39.937 1.687 RESID 3 (D): N 122.846 122.846 119.674 3.172 RESID 3 (D): HA 4.489 4.489 4.410 0.079 RESID 3 (D): CA 55.825 55.825 56.891 -1.066 RESID 3 (D): CB 41.421 41.421 40.464 0.957 RESID 3 (D): H 8.509 8.509 8.425 0.084 RESID 4 (I): N 119.356 119.356 119.052 0.304 RESID 4 (I): HA 3.916 3.916 3.745 0.171 RESID 4 (I): CA 63.695 63.695 63.514 0.181 RESID 4 (I): CB 37.856 37.856 36.998 0.858 RESID 4 (I): H 8.227 8.227 8.046 0.181 RESID 5 (Y): N 121.143 121.143 120.854 0.289 RESID 5 (Y): HA 4.411 4.411 3.970 0.441 RESID 5 (Y): CA 60.139 60.139 62.546 -2.407 RESID 5 (Y): CB 37.788 37.788 38.464 -0.676 RESID 5 (Y): H 7.639 7.639 7.670 -0.031 RESID 6 (K): N 120.843 120.843 118.457 2.386 RESID 6 (K): HA 3.989 3.989 3.938 0.051 RESID 6 (K): CA 59.578 59.578 59.126 0.452 RESID 6 (K): CB 32.319 32.319 32.107 0.212 RESID 6 (K): H 7.929 7.929 8.123 -0.194 RESID 7 (A): N 120.497 120.497 121.358 -0.861 RESID 7 (A): HA 4.144 4.144 4.046 0.098 RESID 7 (A): CA 54.651 54.651 54.965 -0.314 RESID 7 (A): CB 17.978 17.978 18.183 -0.204 RESID 7 (A): H 7.934 7.934 8.244 -0.310 RESID 8 (A): N 119.953 119.953 121.335 -1.382 RESID 8 (A): HA 4.182 4.182 3.940 0.242 RESID 8 (A): CA 54.675 54.675 54.948 -0.273 RESID 8 (A): CB 18.473 18.473 17.938 0.535 RESID 8 (A): H 7.479 7.479 7.796 -0.317 RESID 9 (V): N 119.227 119.227 117.508 1.719 RESID 9 (V): HA 3.561 3.561 3.450 0.111 RESID 9 (V): CA 66.248 66.248 66.629 -0.381 RESID 9 (V): CB 32.064 32.064 31.770 0.294 RESID 9 (V): H 8.030 8.030 7.454 0.576 RESID 10 (E): N 118.451 118.451 118.131 0.320 RESID 10 (E): HA 4.117 4.117 4.149 -0.032 RESID 10 (E): CA 58.360 58.360 57.929 0.431 RESID 10 (E): CB 29.549 29.549 29.601 -0.052 RESID 10 (E): H 7.763 7.763 7.635 0.128 RESID 11 (Q): N 114.938 114.938 117.292 -2.354 RESID 11 (Q): HA 4.306 4.306 4.100 0.206 RESID 11 (Q): CA 55.612 55.612 57.411 -1.799 RESID 11 (Q): CB 29.388 29.388 29.493 -0.105 RESID 11 (Q): H 7.405 7.405 8.152 -0.747 RESID 12 (L): N 120.828 120.828 115.518 5.310 RESID 12 (L): HA 4.531 4.531 4.052 0.479 RESID 12 (L): CA 55.320 55.320 55.669 -0.349 RESID 12 (L): CB 43.126 43.126 41.766 1.360 RESID 12 (L): H 7.385 7.385 7.526 -0.141 RESID 13 (T): N 113.928 113.928 108.728 5.200 RESID 13 (T): HA 4.445 4.445 4.482 -0.037 RESID 13 (T): CA 60.804 60.804 59.399 1.405 RESID 13 (T): CB 71.151 71.151 71.750 -0.599 RESID 13 (T): H 8.930 8.930 7.792 1.138 RESID 14 (E): N 121.720 121.720 121.052 0.668 RESID 14 (E): HA 3.988 3.988 4.005 -0.017 RESID 14 (E): CA 59.958 59.958 60.514 -0.556 RESID 14 (E): CB 29.275 29.275 29.523 -0.248 RESID 14 (E): H 9.028 9.028 8.889 0.139 RESID 15 (E): N 117.744 117.744 119.326 -1.582 RESID 15 (E): HA 4.063 4.063 4.018 0.045 RESID 15 (E): CA 60.335 60.335 59.478 0.856 RESID 15 (E): CB 29.160 29.160 29.154 0.006 RESID 15 (E): H 8.651 8.651 8.166 0.485 RESID 16 (Q): N 119.476 119.476 118.572 0.904 RESID 16 (Q): HA 3.812 3.812 4.241 -0.429 RESID 16 (Q): CA 59.109 59.109 58.836 0.273 RESID 16 (Q): CB 29.391 29.391 28.711 0.680 RESID 16 (Q): H 7.872 7.872 7.574 0.298 RESID 17 (K): N 118.609 118.609 118.299 0.310 RESID 17 (K): HA 4.011 4.011 4.130 -0.119 RESID 17 (K): CA 61.873 61.873 59.118 2.755 RESID 17 (K): CB 32.149 32.149 31.935 0.214 RESID 17 (K): H 8.572 8.572 7.960 0.612 RESID 18 (N): N 117.908 117.908 119.497 -1.589 RESID 18 (N): HA 4.564 4.564 4.553 0.011 RESID 18 (N): CA 56.022 56.022 56.719 -0.697 RESID 18 (N): CB 37.884 37.884 38.865 -0.981 RESID 18 (N): H 8.581 8.581 8.495 0.086 RESID 19 (E): N 123.446 123.446 120.175 3.271 RESID 19 (E): HA 4.178 4.178 4.031 0.147 RESID 19 (E): CA 59.926 59.926 59.034 0.892 RESID 19 (E): CB 29.004 29.004 29.135 -0.131 RESID 19 (E): H 7.993 7.993 8.198 -0.205 RESID 20 (F): N 117.821 117.821 122.137 -4.316 RESID 20 (F): HA 4.922 4.922 4.110 0.812 RESID 20 (F): CA 59.844 59.844 61.277 -1.433 RESID 20 (F): CB 37.902 37.902 39.099 -1.197 RESID 20 (F): H 8.528 8.528 7.948 0.580 RESID 21 (K): N 122.656 122.656 119.741 2.915 RESID 21 (K): HA 4.029 4.029 3.331 0.698 RESID 21 (K): CA 58.695 58.695 59.340 -0.645 RESID 21 (K): CB 31.651 31.651 32.482 -0.831 RESID 21 (K): H 8.929 8.929 8.264 0.665 RESID 22 (A): N 121.479 121.479 121.047 0.432 RESID 22 (A): HA 4.206 4.206 4.062 0.144 RESID 22 (A): CA 55.100 55.100 54.860 0.240 RESID 22 (A): CB 17.866 17.866 18.303 -0.437 RESID 22 (A): H 7.799 7.799 8.010 -0.211 RESID 23 (A): HA 4.083 4.083 4.026 0.057 RESID 23 (A): CA 55.161 55.161 54.689 0.472 RESID 23 (A): CB 18.997 18.997 18.034 0.963 RESID 24 (F): N 121.493 121.493 118.705 2.788 RESID 24 (F): HA 3.473 3.473 3.397 0.076 RESID 24 (F): CA 62.426 62.426 61.245 1.181 RESID 24 (F): CB 39.779 39.779 38.742 1.037 RESID 24 (F): H 9.053 9.053 7.807 1.246 RESID 25 (D): N 116.518 116.518 118.920 -2.402 RESID 25 (D): HA 4.229 4.229 4.221 0.008 RESID 25 (D): CA 57.025 57.025 57.606 -0.581 RESID 25 (D): CB 39.863 39.863 40.475 -0.612 RESID 25 (D): H 8.512 8.512 7.816 0.696 RESID 26 (I): N 119.213 119.213 119.233 -0.020 RESID 26 (I): HA 3.785 3.785 3.710 0.075 RESID 26 (I): CA 63.688 63.688 64.687 -0.999 RESID 26 (I): CB 37.954 37.954 38.194 -0.240 RESID 26 (I): H 7.221 7.221 7.466 -0.245 RESID 27 (F): N 123.265 123.265 118.630 4.635 RESID 27 (F): HA 4.738 4.738 4.132 0.606 RESID 27 (F): CA 60.009 60.009 60.575 -0.566 RESID 27 (F): CB 40.310 40.310 38.603 1.707 RESID 27 (F): H 8.287 8.287 8.243 0.044 RESID 28 (V): N 106.013 106.013 113.779 -7.766 RESID 28 (V): HA 3.973 3.973 4.068 -0.095 RESID 28 (V): CA 61.298 61.298 61.491 -0.193 RESID 28 (V): CB 31.579 31.579 30.412 1.167 RESID 28 (V): H 7.544 7.544 7.388 0.156 RESID 29 (L): N 125.830 125.830 117.743 8.087 RESID 29 (L): HA 4.076 4.076 4.303 -0.227 RESID 29 (L): CA 57.516 57.516 56.624 0.892 RESID 29 (L): CB 41.577 41.577 41.388 0.189 RESID 29 (L): H 7.240 7.240 7.347 -0.107 RESID 30 (G): N 112.625 112.625 104.948 7.677 RESID 30 (G): CA 45.409 45.409 44.371 1.038 RESID 30 (G): H 8.879 8.879 8.226 0.653 RESID 31 (A): N 124.424 124.424 123.898 0.526 RESID 31 (A): HA 4.451 4.451 4.451 0.000 RESID 31 (A): CA 52.173 52.173 51.140 1.033 RESID 31 (A): CB 19.857 19.857 19.186 0.671 RESID 31 (A): H 8.077 8.077 6.900 1.177 RESID 32 (E): N 125.293 125.293 123.326 1.967 RESID 32 (E): HA 4.086 4.086 4.024 0.062 RESID 32 (E): CA 59.108 59.108 58.673 0.435 RESID 32 (E): CB 29.826 29.826 29.403 0.423 RESID 32 (E): H 9.216 9.216 8.829 0.387 RESID 33 (D): N 115.502 115.502 119.124 -3.622 RESID 33 (D): HA 4.709 4.709 4.573 0.136 RESID 33 (D): CA 52.992 52.992 54.127 -1.135 RESID 33 (D): CB 41.078 41.078 40.959 0.119 RESID 33 (D): H 8.177 8.177 8.283 -0.106 RESID 34 (G): N 105.896 105.896 106.318 -0.422 RESID 34 (G): CA 46.638 46.638 45.701 0.937 RESID 34 (G): H 7.588 7.588 7.753 -0.165 RESID 35 (C): N 114.179 114.179 117.687 -3.508 RESID 35 (C): HA 4.989 4.989 4.701 0.288 RESID 35 (C): CA 57.668 57.668 56.142 1.526 RESID 35 (C): CB 31.737 31.737 29.892 1.845 RESID 35 (C): H 7.438 7.438 7.309 0.129 RESID 36 (I): N 119.578 119.578 123.223 -3.645 RESID 36 (I): HA 3.706 3.706 4.357 -0.651 RESID 36 (I): CA 62.762 62.762 60.923 1.839 RESID 36 (I): CB 39.786 39.786 39.109 0.677 RESID 36 (I): H 8.847 8.847 8.121 0.726 RESID 37 (S): N 126.282 126.282 122.216 4.066 RESID 37 (S): HA 5.059 5.059 5.080 -0.021 RESID 37 (S): CA 57.226 57.226 56.239 0.987 RESID 37 (S): CB 66.983 66.983 66.115 0.868 RESID 37 (S): H 9.462 9.462 8.961 0.501 RESID 38 (T): N 112.015 112.015 111.715 0.300 RESID 38 (T): HA 3.730 3.730 4.132 -0.402 RESID 38 (T): CA 66.443 66.443 64.914 1.529 RESID 38 (T): CB 67.740 67.740 68.470 -0.730 RESID 38 (T): H 8.796 8.796 8.710 0.086 RESID 39 (K): N 123.244 123.244 121.132 2.112 RESID 39 (K): HA 4.060 4.060 4.099 -0.039 RESID 39 (K): CA 59.557 59.557 59.050 0.507 RESID 39 (K): CB 32.240 32.240 32.706 -0.466 RESID 39 (K): H 8.050 8.050 7.614 0.436 RESID 40 (E): N 119.359 119.359 120.531 -1.172 RESID 40 (E): HA 4.198 4.198 4.027 0.172 RESID 40 (E): CA 60.766 60.766 59.024 1.742 RESID 40 (E): CB 29.914 29.914 29.353 0.561 RESID 40 (E): H 7.750 7.750 7.779 -0.029 RESID 41 (L): N 119.256 119.256 119.480 -0.224 RESID 41 (L): HA 4.198 4.198 4.010 0.188 RESID 41 (L): CA 57.884 57.884 56.429 1.455 RESID 41 (L): CB 42.578 42.578 41.483 1.095 RESID 41 (L): H 8.349 8.349 8.100 0.249 RESID 42 (G): N 106.053 106.053 107.757 -1.704 RESID 42 (G): CA 48.140 48.140 47.099 1.042 RESID 42 (G): H 8.503 8.503 7.840 0.663 RESID 43 (K): N 120.946 120.946 122.082 -1.136 RESID 43 (K): HA 4.007 4.007 4.018 -0.011 RESID 43 (K): CA 59.961 59.961 58.507 1.454 RESID 43 (K): CB 32.374 32.374 31.926 0.448 RESID 43 (K): H 7.319 7.319 7.532 -0.213 RESID 44 (V): N 119.639 119.639 120.175 -0.536 RESID 44 (V): HA 3.595 3.595 3.493 0.102 RESID 44 (V): CA 66.306 66.306 66.382 -0.076 RESID 44 (V): CB 31.792 31.792 31.635 0.157 RESID 44 (V): H 7.570 7.570 7.281 0.289 RESID 45 (M): N 116.846 116.846 117.447 -0.601 RESID 45 (M): HA 4.186 4.186 4.193 -0.007 RESID 45 (M): CA 58.345 58.345 57.226 1.119 RESID 45 (M): CB 31.125 31.125 31.230 -0.105 RESID 45 (M): H 8.438 8.438 7.820 0.618 RESID 46 (R): N 118.762 118.762 120.973 -2.211 RESID 46 (R): HA 4.652 4.652 4.034 0.618 RESID 46 (R): CA 59.351 59.351 59.406 -0.055 RESID 46 (R): CB 30.055 30.055 30.142 -0.087 RESID 46 (R): H 8.114 8.114 7.797 0.317 RESID 47 (M): N 122.339 122.339 118.953 3.386 RESID 47 (M): HA 4.225 4.225 4.226 -0.002 RESID 47 (M): CA 59.117 59.117 57.966 1.151 RESID 47 (M): CB 32.404 32.404 32.150 0.254 RESID 47 (M): H 7.889 7.889 7.827 0.062 RESID 48 (L): N 117.654 117.654 116.796 0.858 RESID 48 (L): HA 4.408 4.408 4.370 0.038 RESID 48 (L): CA 54.657 54.657 54.785 -0.128 RESID 48 (L): CB 41.779 41.779 41.925 -0.146 RESID 48 (L): H 7.516 7.516 7.672 -0.156 RESID 49 (G): N 107.494 107.494 106.922 0.572 RESID 49 (G): CA 45.899 45.899 45.112 0.786 RESID 49 (G): H 7.875 7.875 7.641 0.234 RESID 50 (Q): N 118.165 118.165 119.978 -1.813 RESID 50 (Q): HA 4.504 4.504 4.506 -0.002 RESID 50 (Q): CA 54.062 54.062 54.556 -0.494 RESID 50 (Q): CB 31.096 31.096 31.503 -0.407 RESID 50 (Q): H 8.025 8.025 8.325 -0.300 RESID 51 (N): N 116.752 116.752 119.826 -3.074 RESID 51 (N): HA 5.156 5.156 5.023 0.133 RESID 51 (N): CA 51.184 51.184 50.796 0.388 RESID 51 (N): CB 39.252 39.252 37.929 1.323 RESID 51 (N): H 8.706 8.706 8.513 0.193 RESID 52 (P): HA 4.771 4.771 4.643 0.128 RESID 52 (P): CA 62.223 62.223 62.827 -0.604 RESID 52 (P): CB 32.016 32.016 32.098 -0.082 RESID 53 (T): N 114.441 114.441 109.542 4.899 RESID 53 (T): HA 4.623 4.623 4.748 -0.125 RESID 53 (T): CA 60.314 60.314 59.134 1.180 RESID 53 (T): CB 68.422 68.422 68.741 -0.319 RESID 53 (T): H 8.899 8.899 7.843 1.056 RESID 54 (P): HA 4.181 4.181 4.120 0.061 RESID 54 (P): CA 66.187 66.187 65.704 0.483 RESID 54 (P): CB 31.768 31.768 31.770 -0.002 RESID 55 (E): N 117.303 117.303 116.765 0.538 RESID 55 (E): HA 4.025 4.025 4.043 -0.018 RESID 55 (E): CA 60.510 60.510 59.696 0.814 RESID 55 (E): CB 28.766 28.766 29.050 -0.284 RESID 55 (E): H 8.751 8.751 8.977 -0.226 RESID 56 (E): N 121.627 121.627 119.612 2.015 RESID 56 (E): HA 3.997 3.997 4.135 -0.138 RESID 56 (E): CA 59.200 59.200 58.664 0.536 RESID 56 (E): CB 30.049 30.049 29.411 0.638 RESID 56 (E): H 7.813 7.813 7.657 0.156 RESID 57 (L): N 118.921 118.921 120.230 -1.309 RESID 57 (L): HA 4.032 4.032 3.956 0.076 RESID 57 (L): CA 57.774 57.774 58.068 -0.294 RESID 57 (L): CB 42.648 42.648 41.767 0.881 RESID 57 (L): H 8.143 8.143 7.939 0.204 RESID 58 (Q): N 117.966 117.966 119.122 -1.156 RESID 58 (Q): HA 3.706 3.706 3.992 -0.286 RESID 58 (Q): CA 58.237 58.237 58.687 -0.450 RESID 58 (Q): CB 28.483 28.483 28.242 0.241 RESID 58 (Q): H 8.001 8.001 7.971 0.030 RESID 59 (E): N 119.177 119.177 120.339 -1.162 RESID 59 (E): HA 4.041 4.041 4.020 0.021 RESID 59 (E): CA 59.638 59.638 59.270 0.368 RESID 59 (E): CB 29.430 29.430 29.428 0.002 RESID 59 (E): H 7.935 7.935 7.828 0.107 RESID 60 (M): N 117.654 117.654 118.294 -0.640 RESID 60 (M): HA 3.936 3.936 4.218 -0.282 RESID 60 (M): CA 59.488 59.488 57.809 1.679 RESID 60 (M): CB 33.570 33.570 32.138 1.433 RESID 60 (M): H 7.640 7.640 7.912 -0.272 RESID 61 (I): N 118.132 118.132 120.286 -2.154 RESID 61 (I): HA 3.355 3.355 3.622 -0.267 RESID 61 (I): CA 64.391 64.391 65.512 -1.121 RESID 61 (I): CB 37.439 37.439 37.479 -0.040 RESID 61 (I): H 7.334 7.334 7.913 -0.579 RESID 62 (D): N 119.480 119.480 120.575 -1.095 RESID 62 (D): HA 4.274 4.274 4.382 -0.108 RESID 62 (D): CA 57.424 57.424 57.122 0.302 RESID 62 (D): CB 40.307 40.307 40.542 -0.235 RESID 62 (D): H 8.754 8.754 7.884 0.870 RESID 63 (E): N 116.032 116.032 118.680 -2.648 RESID 63 (E): HA 4.031 4.031 4.116 -0.085 RESID 63 (E): CA 58.818 58.818 58.940 -0.122 RESID 63 (E): CB 30.459 30.459 30.151 0.308 RESID 63 (E): H 7.588 7.588 7.871 -0.283 RESID 64 (V): N 107.386 107.386 116.564 -9.178 RESID 64 (V): HA 4.526 4.526 3.939 0.587 RESID 64 (V): CA 60.594 60.594 64.220 -3.626 RESID 64 (V): CB 32.361 32.361 32.498 -0.137 RESID 64 (V): H 7.222 7.222 7.444 -0.222 RESID 65 (D): N 121.993 121.993 119.715 2.278 RESID 65 (D): HA 4.660 4.660 4.517 0.143 RESID 65 (D): CA 53.470 53.470 54.081 -0.611 RESID 65 (D): CB 40.397 40.397 41.314 -0.917 RESID 65 (D): H 7.576 7.576 8.131 -0.555 RESID 66 (E): N 128.234 128.234 125.514 2.720 RESID 66 (E): HA 4.180 4.180 4.052 0.128 RESID 66 (E): CA 58.471 58.471 58.616 -0.145 RESID 66 (E): CB 30.870 30.870 29.963 0.907 RESID 66 (E): H 8.586 8.586 8.728 -0.142 RESID 67 (D): N 114.535 114.535 114.968 -0.433 RESID 67 (D): HA 4.722 4.722 4.592 0.130 RESID 67 (D): CA 52.428 52.428 53.737 -1.309 RESID 67 (D): CB 40.337 40.337 40.262 0.075 RESID 67 (D): H 7.969 7.969 8.215 -0.246 RESID 68 (G): N 108.961 108.961 107.881 1.080 RESID 68 (G): CA 47.178 47.178 45.927 1.251 RESID 68 (G): H 7.766 7.766 7.813 -0.047 RESID 69 (S): N 116.683 116.683 115.473 1.210 RESID 69 (S): HA 4.234 4.234 4.213 0.021 RESID 69 (S): CA 60.271 60.271 59.905 0.366 RESID 69 (S): CB 64.864 64.864 63.728 1.136 RESID 69 (S): H 8.469 8.469 9.300 -0.831 RESID 70 (G): N 116.564 116.564 111.128 5.436 RESID 70 (G): CA 45.694 45.694 45.387 0.307 RESID 70 (G): H 10.834 10.834 8.453 2.381 RESID 71 (T): N 107.543 107.543 111.063 -3.520 RESID 71 (T): HA 4.891 4.891 5.031 -0.140 RESID 71 (T): CA 58.480 58.480 59.469 -0.989 RESID 71 (T): CB 73.920 73.920 72.543 1.377 RESID 71 (T): H 7.651 7.651 7.490 0.161 RESID 72 (V): N 126.890 126.890 122.280 4.610 RESID 72 (V): HA 5.068 5.068 4.861 0.207 RESID 72 (V): CA 61.691 61.691 60.797 0.894 RESID 72 (V): CB 33.970 33.970 33.069 0.901 RESID 72 (V): H 9.698 9.698 8.627 1.071 RESID 73 (D): N 129.120 129.120 127.904 1.216 RESID 73 (D): HA 5.154 5.154 5.122 0.032 RESID 73 (D): CA 52.448 52.448 52.899 -0.451 RESID 73 (D): CB 41.552 41.552 42.878 -1.326 RESID 73 (D): H 8.807 8.807 9.341 -0.534 RESID 74 (F): N 118.110 118.110 121.118 -3.008 RESID 74 (F): HA 3.333 3.333 3.450 -0.117 RESID 74 (F): CA 61.653 61.653 62.450 -0.797 RESID 74 (F): CB 38.540 38.540 39.071 -0.531 RESID 74 (F): H 8.511 8.511 8.738 -0.227 RESID 75 (D): N 117.145 117.145 117.657 -0.512 RESID 75 (D): HA 3.981 3.981 4.376 -0.395 RESID 75 (D): CA 58.004 58.004 57.371 0.633 RESID 75 (D): CB 40.342 40.342 38.982 1.360 RESID 75 (D): H 7.601 7.601 8.924 -1.323 RESID 76 (E): N 120.605 120.605 119.895 0.710 RESID 76 (E): HA 4.050 4.050 4.061 -0.011 RESID 76 (E): CA 58.330 58.330 59.221 -0.891 RESID 76 (E): CB 30.095 30.095 29.319 0.776 RESID 76 (E): H 8.235 8.235 8.408 -0.173 RESID 77 (F): N 123.122 123.122 120.796 2.326 RESID 77 (F): HA 3.975 3.975 4.249 -0.274 RESID 77 (F): CA 60.508 60.508 61.591 -1.083 RESID 77 (F): CB 39.563 39.563 39.462 0.101 RESID 77 (F): H 8.983 8.983 8.639 0.344 RESID 78 (L): N 118.537 118.537 120.018 -1.481 RESID 78 (L): HA 3.289 3.289 3.968 -0.679 RESID 78 (L): CA 58.109 58.109 58.419 -0.310 RESID 78 (L): CB 41.480 41.480 41.397 0.083 RESID 78 (L): H 7.842 7.842 7.709 0.133 RESID 79 (V): N 117.650 117.650 119.889 -2.239 RESID 79 (V): HA 3.271 3.271 3.880 -0.609 RESID 79 (V): CA 66.435 66.435 66.955 -0.520 RESID 79 (V): CB 31.014 31.014 31.391 -0.377 RESID 79 (V): H 6.834 6.834 7.713 -0.879 RESID 80 (M): N 120.117 120.117 120.177 -0.060 RESID 80 (M): HA 3.550 3.550 3.996 -0.446 RESID 80 (M): CA 59.506 59.506 58.082 1.424 RESID 80 (M): CB 34.002 34.002 31.830 2.172 RESID 80 (M): H 7.990 7.990 7.812 0.178 RESID 81 (M): N 116.622 116.622 119.629 -3.007 RESID 81 (M): HA 4.074 4.074 4.019 0.055 RESID 81 (M): CA 56.657 56.657 59.531 -2.873 RESID 81 (M): CB 32.334 32.334 32.577 -0.242 RESID 81 (M): H 8.148 8.148 7.647 0.500 RESID 82 (V): N 117.651 117.651 118.975 -1.324 RESID 82 (V): HA 3.934 3.934 3.429 0.505 RESID 82 (V): CA 66.177 66.177 66.590 -0.413 RESID 82 (V): CB 31.243 31.243 31.327 -0.084 RESID 82 (V): H 8.082 8.082 7.748 0.334 RESID 83 (R): N 120.226 120.226 120.429 -0.203 RESID 83 (R): HA 3.821 3.821 4.117 -0.296 RESID 83 (R): CA 59.590 59.590 59.580 0.010 RESID 83 (R): CB 29.982 29.982 30.160 -0.178 RESID 83 (R): H 8.086 8.086 8.582 -0.496 RESID 84 (C): N 115.892 115.892 117.452 -1.560 RESID 84 (C): HA 4.434 4.434 4.149 0.285 RESID 84 (C): CA 61.537 61.537 62.188 -0.651 RESID 84 (C): CB 27.440 27.440 27.441 -0.001 RESID 84 (C): H 7.754 7.754 8.270 -0.516 RESID 85 (M): HA 4.416 4.416 4.282 0.134 RESID 85 (M): CA 57.720 57.720 57.640 0.080 RESID 85 (M): CB 34.275 34.275 32.890 1.385 RESID 86 (K): N 119.961 119.961 115.656 4.305 RESID 86 (K): HA 4.348 4.348 4.166 0.182 RESID 86 (K): CA 56.728 56.728 56.636 0.092 RESID 86 (K): CB 33.369 33.369 32.211 1.158 RESID 86 (K): H 7.886 7.886 7.849 0.037 RESID 87 (D): N 121.700 121.700 121.932 -0.232 RESID 87 (D): HA 4.721 4.721 4.436 0.285 RESID 87 (D): CA 54.582 54.582 55.569 -0.987 RESID 87 (D): CB 41.302 41.302 41.450 -0.148 RESID 87 (D): H 8.219 8.219 7.716 0.503 RESID 88 (D): N 121.739 121.739 126.564 -4.825 RESID 88 (D): HA 4.732 4.732 4.865 -0.134 RESID 88 (D): CA 54.254 54.254 53.705 0.549 RESID 88 (D): CB 41.348 41.348 40.380 0.968 RESID 88 (D): H 8.256 8.256 8.623 -0.367 N HA C CA CB H RESID 3 (D): 3.172 0.079 ----- -1.066 0.957 0.084 RESID 4 (I): 0.304 0.171 ----- 0.181 0.858 0.181 RESID 5 (Y): 0.289 0.441 ----- -2.407 -0.676 -0.031 RESID 6 (K): 2.386 0.051 ----- 0.452 0.212 -0.194 RESID 7 (A): -0.861 0.098 ----- -0.314 -0.204 -0.310 RESID 8 (A): -1.382 0.242 ----- -0.273 0.535 -0.317 RESID 9 (V): 1.719 0.111 ----- -0.381 0.294 0.576 RESID 10 (E): 0.320 -0.032 ----- 0.431 -0.052 0.128 RESID 11 (Q): -2.354 0.206 ----- -1.799 -0.105 -0.747 RESID 12 (L): 5.310 0.479 ----- -0.349 1.360 -0.141 RESID 13 (T): 5.200 -0.037 ----- 1.405 -0.599 1.138 RESID 14 (E): 0.668 -0.017 ----- -0.556 -0.248 0.139 RESID 15 (E): -1.582 0.045 ----- 0.856 0.006 0.485 RESID 16 (Q): 0.904 -0.429 ----- 0.273 0.680 0.298 RESID 17 (K): 0.310 -0.119 ----- 2.755 0.214 0.612 RESID 18 (N): -1.589 0.011 ----- -0.697 -0.981 0.086 RESID 19 (E): 3.271 0.147 ----- 0.892 -0.131 -0.205 RESID 20 (F): -4.316 0.812 ----- -1.433 -1.197 0.580 RESID 21 (K): 2.915 0.698 ----- -0.645 -0.831 0.665 RESID 22 (A): 0.432 0.144 ----- 0.240 -0.437 -0.211 RESID 23 (A): ----- 0.057 ----- 0.472 0.963 ----- RESID 24 (F): 2.788 0.076 ----- 1.181 1.037 1.246 RESID 25 (D): -2.402 0.008 ----- -0.581 -0.612 0.696 RESID 26 (I): -0.020 0.075 ----- -0.999 -0.240 -0.245 RESID 27 (F): 4.635 0.606 ----- -0.566 1.707 0.044 RESID 28 (V): -7.766 -0.095 ----- -0.193 1.167 0.156 RESID 29 (L): 8.087 -0.227 ----- 0.892 0.189 -0.107 RESID 30 (G): 7.677 ----- ----- 1.038 ----- 0.653 RESID 31 (A): 0.526 0.000 ----- 1.033 0.671 1.177 RESID 32 (E): 1.967 0.062 ----- 0.435 0.423 0.387 RESID 33 (D): -3.622 0.136 ----- -1.135 0.119 -0.106 RESID 34 (G): -0.422 ----- ----- 0.937 ----- -0.165 RESID 35 (C): -3.508 0.288 ----- 1.526 1.845 0.129 RESID 36 (I): -3.645 -0.651 ----- 1.839 0.677 0.726 RESID 37 (S): 4.066 -0.021 ----- 0.987 0.868 0.501 RESID 38 (T): 0.300 -0.402 ----- 1.529 -0.730 0.086 RESID 39 (K): 2.112 -0.039 ----- 0.507 -0.466 0.436 RESID 40 (E): -1.172 0.172 ----- 1.742 0.561 -0.029 RESID 41 (L): -0.224 0.188 ----- 1.455 1.095 0.249 RESID 42 (G): -1.704 ----- ----- 1.042 ----- 0.663 RESID 43 (K): -1.136 -0.011 ----- 1.454 0.448 -0.213 RESID 44 (V): -0.536 0.102 ----- -0.076 0.157 0.289 RESID 45 (M): -0.601 -0.007 ----- 1.119 -0.105 0.618 RESID 46 (R): -2.211 0.618 ----- -0.055 -0.087 0.317 RESID 47 (M): 3.386 -0.002 ----- 1.151 0.254 0.062 RESID 48 (L): 0.858 0.038 ----- -0.128 -0.146 -0.156 RESID 49 (G): 0.572 ----- ----- 0.786 ----- 0.234 RESID 50 (Q): -1.813 -0.002 ----- -0.494 -0.407 -0.300 RESID 51 (N): -3.074 0.133 ----- 0.388 1.323 0.193 RESID 52 (P): ----- 0.128 ----- -0.604 -0.082 ----- RESID 53 (T): 4.899 -0.125 ----- 1.180 -0.319 1.056 RESID 54 (P): ----- 0.061 ----- 0.483 -0.002 ----- RESID 55 (E): 0.538 -0.018 ----- 0.814 -0.284 -0.226 RESID 56 (E): 2.015 -0.138 ----- 0.536 0.638 0.156 RESID 57 (L): -1.309 0.076 ----- -0.294 0.881 0.204 RESID 58 (Q): -1.156 -0.286 ----- -0.450 0.241 0.030 RESID 59 (E): -1.162 0.021 ----- 0.368 0.002 0.107 RESID 60 (M): -0.640 -0.282 ----- 1.679 1.433 -0.272 RESID 61 (I): -2.154 -0.267 ----- -1.121 -0.040 -0.579 RESID 62 (D): -1.095 -0.108 ----- 0.302 -0.235 0.870 RESID 63 (E): -2.648 -0.085 ----- -0.122 0.308 -0.283 RESID 64 (V): -9.178 0.587 ----- -3.626 -0.137 -0.222 RESID 65 (D): 2.278 0.143 ----- -0.611 -0.917 -0.555 RESID 66 (E): 2.720 0.128 ----- -0.145 0.907 -0.142 RESID 67 (D): -0.433 0.130 ----- -1.309 0.075 -0.246 RESID 68 (G): 1.080 ----- ----- 1.251 ----- -0.047 RESID 69 (S): 1.210 0.021 ----- 0.366 1.136 -0.831 RESID 70 (G): 5.436 ----- ----- 0.307 ----- 2.381 RESID 71 (T): -3.520 -0.140 ----- -0.989 1.377 0.161 RESID 72 (V): 4.610 0.207 ----- 0.894 0.901 1.071 RESID 73 (D): 1.216 0.032 ----- -0.451 -1.326 -0.534 RESID 74 (F): -3.008 -0.117 ----- -0.797 -0.531 -0.227 RESID 75 (D): -0.512 -0.395 ----- 0.633 1.360 -1.323 RESID 76 (E): 0.710 -0.011 ----- -0.891 0.776 -0.173 RESID 77 (F): 2.326 -0.274 ----- -1.083 0.101 0.344 RESID 78 (L): -1.481 -0.679 ----- -0.310 0.083 0.133 RESID 79 (V): -2.239 -0.609 ----- -0.520 -0.377 -0.879 RESID 80 (M): -0.060 -0.446 ----- 1.424 2.172 0.178 RESID 81 (M): -3.007 0.055 ----- -2.873 -0.242 0.500 RESID 82 (V): -1.324 0.505 ----- -0.413 -0.084 0.334 RESID 83 (R): -0.203 -0.296 ----- 0.010 -0.178 -0.496 RESID 84 (C): -1.560 0.285 ----- -0.651 -0.001 -0.516 RESID 85 (M): ----- 0.134 ----- 0.080 1.385 ----- RESID 86 (K): 4.305 0.182 ----- 0.092 1.158 0.037 RESID 87 (D): -0.232 0.285 ----- -0.987 -0.148 0.503 RESID 88 (D): -4.825 -0.134 ----- 0.549 0.968 -0.367 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 82 Average Difference: -0.120 +/- 3.010 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 93 Average Difference: -0.052 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 87 Average Difference: -0.069 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 0.794 ppm Count: 81 Average Difference: -0.285 +/- 0.745 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 82 Average Difference: -0.128 +/- 0.544 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.389 0.267 RESID 2 (D): CA 54.796 54.796 57.520 -2.724 RESID 2 (D): CB 41.624 41.624 40.589 1.035 RESID 3 (D): N 122.846 122.846 120.482 2.364 RESID 3 (D): HA 4.489 4.489 4.497 -0.008 RESID 3 (D): CA 55.825 55.825 56.636 -0.811 RESID 3 (D): CB 41.421 41.421 40.558 0.863 RESID 3 (D): H 8.509 8.509 8.479 0.030 RESID 4 (I): N 119.356 119.356 119.996 -0.640 RESID 4 (I): HA 3.916 3.916 3.804 0.112 RESID 4 (I): CA 63.695 63.695 63.482 0.213 RESID 4 (I): CB 37.856 37.856 36.829 1.027 RESID 4 (I): H 8.227 8.227 7.818 0.409 RESID 5 (Y): N 121.143 121.143 121.238 -0.095 RESID 5 (Y): HA 4.411 4.411 3.945 0.466 RESID 5 (Y): CA 60.139 60.139 62.202 -2.063 RESID 5 (Y): CB 37.788 37.788 38.134 -0.346 RESID 5 (Y): H 7.639 7.639 8.390 -0.751 RESID 6 (K): N 120.843 120.843 119.404 1.439 RESID 6 (K): HA 3.989 3.989 3.562 0.427 RESID 6 (K): CA 59.578 59.578 59.616 -0.038 RESID 6 (K): CB 32.319 32.319 32.340 -0.021 RESID 6 (K): H 7.929 7.929 8.094 -0.165 RESID 7 (A): N 120.497 120.497 121.173 -0.676 RESID 7 (A): HA 4.144 4.144 4.074 0.070 RESID 7 (A): CA 54.651 54.651 54.776 -0.124 RESID 7 (A): CB 17.978 17.978 18.101 -0.123 RESID 7 (A): H 7.934 7.934 8.084 -0.150 RESID 8 (A): N 119.953 119.953 121.181 -1.228 RESID 8 (A): HA 4.182 4.182 3.950 0.232 RESID 8 (A): CA 54.675 54.675 54.776 -0.102 RESID 8 (A): CB 18.473 18.473 18.655 -0.182 RESID 8 (A): H 7.479 7.479 8.230 -0.751 RESID 9 (V): N 119.227 119.227 116.726 2.501 RESID 9 (V): HA 3.561 3.561 3.647 -0.086 RESID 9 (V): CA 66.248 66.248 65.754 0.494 RESID 9 (V): CB 32.064 32.064 31.183 0.881 RESID 9 (V): H 8.030 8.030 7.766 0.264 RESID 10 (E): N 118.451 118.451 118.758 -0.307 RESID 10 (E): HA 4.117 4.117 4.183 -0.066 RESID 10 (E): CA 58.360 58.360 58.239 0.121 RESID 10 (E): CB 29.549 29.549 29.579 -0.030 RESID 10 (E): H 7.763 7.763 8.065 -0.302 RESID 11 (Q): N 114.938 114.938 117.411 -2.473 RESID 11 (Q): HA 4.306 4.306 4.491 -0.185 RESID 11 (Q): CA 55.612 55.612 54.374 1.238 RESID 11 (Q): CB 29.388 29.388 29.466 -0.078 RESID 11 (Q): H 7.405 7.405 7.856 -0.451 RESID 12 (L): N 120.828 120.828 117.329 3.499 RESID 12 (L): HA 4.531 4.531 4.366 0.165 RESID 12 (L): CA 55.320 55.320 55.385 -0.065 RESID 12 (L): CB 43.126 43.126 42.082 1.044 RESID 12 (L): H 7.385 7.385 7.466 -0.081 RESID 13 (T): N 113.928 113.928 107.752 6.176 RESID 13 (T): HA 4.445 4.445 4.589 -0.144 RESID 13 (T): CA 60.804 60.804 60.301 0.503 RESID 13 (T): CB 71.151 71.151 70.701 0.451 RESID 13 (T): H 8.930 8.930 7.964 0.966 RESID 14 (E): N 121.720 121.720 122.969 -1.249 RESID 14 (E): HA 3.988 3.988 4.067 -0.079 RESID 14 (E): CA 59.958 59.958 59.358 0.600 RESID 14 (E): CB 29.275 29.275 28.927 0.348 RESID 14 (E): H 9.028 9.028 9.051 -0.023 RESID 15 (E): N 117.744 117.744 119.633 -1.889 RESID 15 (E): HA 4.063 4.063 4.084 -0.021 RESID 15 (E): CA 60.335 60.335 59.301 1.034 RESID 15 (E): CB 29.160 29.160 29.235 -0.075 RESID 15 (E): H 8.651 8.651 8.641 0.010 RESID 16 (Q): N 119.476 119.476 117.982 1.494 RESID 16 (Q): HA 3.812 3.812 4.169 -0.357 RESID 16 (Q): CA 59.109 59.109 58.590 0.519 RESID 16 (Q): CB 29.391 29.391 28.527 0.864 RESID 16 (Q): H 7.872 7.872 7.698 0.174 RESID 17 (K): N 118.609 118.609 120.157 -1.548 RESID 17 (K): HA 4.011 4.011 4.248 -0.237 RESID 17 (K): CA 61.873 61.873 59.804 2.069 RESID 17 (K): CB 32.149 32.149 32.027 0.122 RESID 17 (K): H 8.572 8.572 7.806 0.766 RESID 18 (N): N 117.908 117.908 118.467 -0.559 RESID 18 (N): HA 4.564 4.564 4.538 0.026 RESID 18 (N): CA 56.022 56.022 56.183 -0.161 RESID 18 (N): CB 37.884 37.884 38.431 -0.547 RESID 18 (N): H 8.581 8.581 8.062 0.519 RESID 19 (E): N 123.446 123.446 120.417 3.029 RESID 19 (E): HA 4.178 4.178 4.059 0.119 RESID 19 (E): CA 59.926 59.926 59.406 0.520 RESID 19 (E): CB 29.004 29.004 29.736 -0.732 RESID 19 (E): H 7.993 7.993 8.022 -0.029 RESID 20 (F): N 117.821 117.821 121.268 -3.447 RESID 20 (F): HA 4.922 4.922 4.380 0.542 RESID 20 (F): CA 59.844 59.844 61.182 -1.338 RESID 20 (F): CB 37.902 37.902 39.088 -1.186 RESID 20 (F): H 8.528 8.528 8.867 -0.339 RESID 21 (K): N 122.656 122.656 119.341 3.315 RESID 21 (K): HA 4.029 4.029 2.965 1.064 RESID 21 (K): CA 58.695 58.695 58.694 0.001 RESID 21 (K): CB 31.651 31.651 31.861 -0.210 RESID 21 (K): H 8.929 8.929 7.849 1.080 RESID 22 (A): N 121.479 121.479 121.063 0.416 RESID 22 (A): HA 4.206 4.206 4.079 0.127 RESID 22 (A): CA 55.100 55.100 54.934 0.166 RESID 22 (A): CB 17.866 17.866 18.085 -0.219 RESID 22 (A): H 7.799 7.799 7.920 -0.121 RESID 23 (A): HA 4.083 4.083 4.104 -0.021 RESID 23 (A): CA 55.161 55.161 54.943 0.218 RESID 23 (A): CB 18.997 18.997 18.479 0.518 RESID 24 (F): N 121.493 121.493 119.041 2.452 RESID 24 (F): HA 3.473 3.473 3.668 -0.195 RESID 24 (F): CA 62.426 62.426 61.573 0.853 RESID 24 (F): CB 39.779 39.779 39.088 0.691 RESID 24 (F): H 9.053 9.053 8.071 0.982 RESID 25 (D): N 116.518 116.518 119.768 -3.250 RESID 25 (D): HA 4.229 4.229 4.390 -0.161 RESID 25 (D): CA 57.025 57.025 57.201 -0.176 RESID 25 (D): CB 39.863 39.863 40.649 -0.786 RESID 25 (D): H 8.512 8.512 7.898 0.614 RESID 26 (I): N 119.213 119.213 119.334 -0.121 RESID 26 (I): HA 3.785 3.785 3.593 0.192 RESID 26 (I): CA 63.688 63.688 64.718 -1.030 RESID 26 (I): CB 37.954 37.954 37.923 0.031 RESID 26 (I): H 7.221 7.221 7.518 -0.297 RESID 27 (F): N 123.265 123.265 118.193 5.072 RESID 27 (F): HA 4.738 4.738 4.109 0.629 RESID 27 (F): CA 60.009 60.009 61.339 -1.330 RESID 27 (F): CB 40.310 40.310 38.996 1.314 RESID 27 (F): H 8.287 8.287 7.863 0.424 RESID 28 (V): N 106.013 106.013 112.316 -6.303 RESID 28 (V): HA 3.973 3.973 4.142 -0.169 RESID 28 (V): CA 61.298 61.298 60.709 0.589 RESID 28 (V): CB 31.579 31.579 30.813 0.766 RESID 28 (V): H 7.544 7.544 7.634 -0.090 RESID 29 (L): N 125.830 125.830 120.034 5.796 RESID 29 (L): HA 4.076 4.076 4.144 -0.068 RESID 29 (L): CA 57.516 57.516 55.622 1.894 RESID 29 (L): CB 41.577 41.577 39.177 2.400 RESID 29 (L): H 7.240 7.240 7.378 -0.138 RESID 30 (G): N 112.625 112.625 109.225 3.400 RESID 30 (G): CA 45.409 45.409 45.136 0.273 RESID 30 (G): H 8.879 8.879 8.267 0.612 RESID 31 (A): N 124.424 124.424 121.588 2.836 RESID 31 (A): HA 4.451 4.451 4.175 0.276 RESID 31 (A): CA 52.173 52.173 52.491 -0.318 RESID 31 (A): CB 19.857 19.857 19.709 0.148 RESID 31 (A): H 8.077 8.077 7.836 0.241 RESID 32 (E): N 125.293 125.293 123.488 1.805 RESID 32 (E): HA 4.086 4.086 4.060 0.026 RESID 32 (E): CA 59.108 59.108 58.628 0.480 RESID 32 (E): CB 29.826 29.826 29.664 0.162 RESID 32 (E): H 9.216 9.216 8.775 0.441 RESID 33 (D): N 115.502 115.502 118.614 -3.112 RESID 33 (D): HA 4.709 4.709 4.619 0.090 RESID 33 (D): CA 52.992 52.992 54.911 -1.919 RESID 33 (D): CB 41.078 41.078 40.867 0.211 RESID 33 (D): H 8.177 8.177 8.367 -0.190 RESID 34 (G): N 105.896 105.896 106.763 -0.867 RESID 34 (G): CA 46.638 46.638 45.660 0.978 RESID 34 (G): H 7.588 7.588 8.518 -0.930 RESID 35 (C): N 114.179 114.179 117.006 -2.827 RESID 35 (C): HA 4.989 4.989 4.710 0.279 RESID 35 (C): CA 57.668 57.668 56.981 0.687 RESID 35 (C): CB 31.737 31.737 31.397 0.340 RESID 35 (C): H 7.438 7.438 7.637 -0.199 RESID 36 (I): N 119.578 119.578 122.359 -2.781 RESID 36 (I): HA 3.706 3.706 4.140 -0.434 RESID 36 (I): CA 62.762 62.762 61.359 1.403 RESID 36 (I): CB 39.786 39.786 37.270 2.516 RESID 36 (I): H 8.847 8.847 8.222 0.625 RESID 37 (S): N 126.282 126.282 122.559 3.723 RESID 37 (S): HA 5.059 5.059 5.114 -0.055 RESID 37 (S): CA 57.226 57.226 55.837 1.389 RESID 37 (S): CB 66.983 66.983 65.656 1.327 RESID 37 (S): H 9.462 9.462 8.966 0.496 RESID 38 (T): N 112.015 112.015 113.841 -1.826 RESID 38 (T): HA 3.730 3.730 4.063 -0.333 RESID 38 (T): CA 66.443 66.443 65.943 0.500 RESID 38 (T): CB 67.740 67.740 68.634 -0.894 RESID 38 (T): H 8.796 8.796 8.722 0.074 RESID 39 (K): N 123.244 123.244 121.483 1.761 RESID 39 (K): HA 4.060 4.060 4.060 -0.000 RESID 39 (K): CA 59.557 59.557 59.483 0.074 RESID 39 (K): CB 32.240 32.240 32.577 -0.337 RESID 39 (K): H 8.050 8.050 8.044 0.006 RESID 40 (E): N 119.359 119.359 119.835 -0.476 RESID 40 (E): HA 4.198 4.198 4.045 0.153 RESID 40 (E): CA 60.766 60.766 59.692 1.074 RESID 40 (E): CB 29.914 29.914 29.354 0.560 RESID 40 (E): H 7.750 7.750 7.705 0.045 RESID 41 (L): N 119.256 119.256 119.556 -0.300 RESID 41 (L): HA 4.198 4.198 4.143 0.055 RESID 41 (L): CA 57.884 57.884 57.518 0.366 RESID 41 (L): CB 42.578 42.578 41.571 1.007 RESID 41 (L): H 8.349 8.349 8.401 -0.052 RESID 42 (G): N 106.053 106.053 107.364 -1.311 RESID 42 (G): CA 48.140 48.140 47.155 0.985 RESID 42 (G): H 8.503 8.503 7.957 0.546 RESID 43 (K): N 120.946 120.946 122.216 -1.270 RESID 43 (K): HA 4.007 4.007 4.012 -0.005 RESID 43 (K): CA 59.961 59.961 59.265 0.696 RESID 43 (K): CB 32.374 32.374 32.415 -0.041 RESID 43 (K): H 7.319 7.319 7.599 -0.280 RESID 44 (V): N 119.639 119.639 120.304 -0.665 RESID 44 (V): HA 3.595 3.595 3.637 -0.042 RESID 44 (V): CA 66.306 66.306 66.255 0.051 RESID 44 (V): CB 31.792 31.792 31.875 -0.083 RESID 44 (V): H 7.570 7.570 7.557 0.013 RESID 45 (M): N 116.846 116.846 118.153 -1.307 RESID 45 (M): HA 4.186 4.186 4.161 0.025 RESID 45 (M): CA 58.345 58.345 57.598 0.747 RESID 45 (M): CB 31.125 31.125 31.191 -0.066 RESID 45 (M): H 8.438 8.438 8.642 -0.204 RESID 46 (R): N 118.762 118.762 120.166 -1.404 RESID 46 (R): HA 4.652 4.652 4.163 0.489 RESID 46 (R): CA 59.351 59.351 59.375 -0.024 RESID 46 (R): CB 30.055 30.055 30.038 0.017 RESID 46 (R): H 8.114 8.114 7.729 0.385 RESID 47 (M): N 122.339 122.339 118.199 4.140 RESID 47 (M): HA 4.225 4.225 4.249 -0.024 RESID 47 (M): CA 59.117 59.117 57.944 1.173 RESID 47 (M): CB 32.404 32.404 32.773 -0.369 RESID 47 (M): H 7.889 7.889 7.623 0.266 RESID 48 (L): N 117.654 117.654 118.323 -0.669 RESID 48 (L): HA 4.408 4.408 4.408 -0.000 RESID 48 (L): CA 54.657 54.657 54.590 0.067 RESID 48 (L): CB 41.779 41.779 42.223 -0.444 RESID 48 (L): H 7.516 7.516 7.786 -0.270 RESID 49 (G): N 107.494 107.494 106.903 0.591 RESID 49 (G): CA 45.899 45.899 45.016 0.883 RESID 49 (G): H 7.875 7.875 7.600 0.275 RESID 50 (Q): N 118.165 118.165 120.323 -2.158 RESID 50 (Q): HA 4.504 4.504 4.586 -0.082 RESID 50 (Q): CA 54.062 54.062 54.041 0.021 RESID 50 (Q): CB 31.096 31.096 30.922 0.174 RESID 50 (Q): H 8.025 8.025 7.891 0.134 RESID 51 (N): N 116.752 116.752 120.569 -3.817 RESID 51 (N): HA 5.156 5.156 5.072 0.084 RESID 51 (N): CA 51.184 51.184 50.862 0.322 RESID 51 (N): CB 39.252 39.252 38.357 0.895 RESID 51 (N): H 8.706 8.706 8.646 0.060 RESID 52 (P): HA 4.771 4.771 4.875 -0.104 RESID 52 (P): CA 62.223 62.223 63.001 -0.778 RESID 52 (P): CB 32.016 32.016 32.050 -0.034 RESID 53 (T): N 114.441 114.441 109.020 5.421 RESID 53 (T): HA 4.623 4.623 4.723 -0.100 RESID 53 (T): CA 60.314 60.314 58.865 1.449 RESID 53 (T): CB 68.422 68.422 69.237 -0.815 RESID 53 (T): H 8.899 8.899 7.887 1.012 RESID 54 (P): HA 4.181 4.181 4.107 0.074 RESID 54 (P): CA 66.187 66.187 65.798 0.389 RESID 54 (P): CB 31.768 31.768 31.667 0.101 RESID 55 (E): N 117.303 117.303 116.567 0.736 RESID 55 (E): HA 4.025 4.025 4.086 -0.061 RESID 55 (E): CA 60.510 60.510 59.670 0.839 RESID 55 (E): CB 28.766 28.766 28.654 0.112 RESID 55 (E): H 8.751 8.751 8.983 -0.232 RESID 56 (E): N 121.627 121.627 119.585 2.042 RESID 56 (E): HA 3.997 3.997 4.137 -0.140 RESID 56 (E): CA 59.200 59.200 58.554 0.646 RESID 56 (E): CB 30.049 30.049 29.354 0.695 RESID 56 (E): H 7.813 7.813 7.896 -0.083 RESID 57 (L): N 118.921 118.921 120.647 -1.726 RESID 57 (L): HA 4.032 4.032 4.002 0.030 RESID 57 (L): CA 57.774 57.774 57.907 -0.133 RESID 57 (L): CB 42.648 42.648 41.568 1.080 RESID 57 (L): H 8.143 8.143 8.395 -0.252 RESID 58 (Q): N 117.966 117.966 119.525 -1.559 RESID 58 (Q): HA 3.706 3.706 3.922 -0.216 RESID 58 (Q): CA 58.237 58.237 59.154 -0.916 RESID 58 (Q): CB 28.483 28.483 28.227 0.256 RESID 58 (Q): H 8.001 8.001 8.357 -0.356 RESID 59 (E): N 119.177 119.177 120.258 -1.081 RESID 59 (E): HA 4.041 4.041 4.040 0.001 RESID 59 (E): CA 59.638 59.638 59.425 0.213 RESID 59 (E): CB 29.430 29.430 29.458 -0.028 RESID 59 (E): H 7.935 7.935 7.736 0.199 RESID 60 (M): N 117.654 117.654 117.762 -0.108 RESID 60 (M): HA 3.936 3.936 4.169 -0.233 RESID 60 (M): CA 59.488 59.488 58.021 1.467 RESID 60 (M): CB 33.570 33.570 32.214 1.356 RESID 60 (M): H 7.640 7.640 7.692 -0.052 RESID 61 (I): N 118.132 118.132 120.078 -1.946 RESID 61 (I): HA 3.355 3.355 3.572 -0.217 RESID 61 (I): CA 64.391 64.391 65.069 -0.678 RESID 61 (I): CB 37.439 37.439 37.730 -0.291 RESID 61 (I): H 7.334 7.334 8.021 -0.687 RESID 62 (D): N 119.480 119.480 119.135 0.345 RESID 62 (D): HA 4.274 4.274 4.306 -0.032 RESID 62 (D): CA 57.424 57.424 57.280 0.144 RESID 62 (D): CB 40.307 40.307 40.690 -0.383 RESID 62 (D): H 8.754 8.754 8.193 0.561 RESID 63 (E): N 116.032 116.032 118.177 -2.145 RESID 63 (E): HA 4.031 4.031 4.129 -0.098 RESID 63 (E): CA 58.818 58.818 58.792 0.026 RESID 63 (E): CB 30.459 30.459 30.055 0.404 RESID 63 (E): H 7.588 7.588 7.910 -0.322 RESID 64 (V): N 107.386 107.386 111.623 -4.237 RESID 64 (V): HA 4.526 4.526 4.258 0.268 RESID 64 (V): CA 60.594 60.594 61.393 -0.799 RESID 64 (V): CB 32.361 32.361 31.901 0.460 RESID 64 (V): H 7.222 7.222 7.395 -0.173 RESID 65 (D): N 121.993 121.993 120.860 1.133 RESID 65 (D): HA 4.660 4.660 4.678 -0.018 RESID 65 (D): CA 53.470 53.470 54.114 -0.644 RESID 65 (D): CB 40.397 40.397 42.209 -1.812 RESID 65 (D): H 7.576 7.576 7.547 0.029 RESID 66 (E): N 128.234 128.234 125.105 3.129 RESID 66 (E): HA 4.180 4.180 4.165 0.015 RESID 66 (E): CA 58.471 58.471 58.077 0.394 RESID 66 (E): CB 30.870 30.870 30.231 0.639 RESID 66 (E): H 8.586 8.586 8.574 0.012 RESID 67 (D): N 114.535 114.535 115.065 -0.530 RESID 67 (D): HA 4.722 4.722 4.675 0.047 RESID 67 (D): CA 52.428 52.428 53.174 -0.746 RESID 67 (D): CB 40.337 40.337 40.513 -0.176 RESID 67 (D): H 7.969 7.969 8.176 -0.207 RESID 68 (G): N 108.961 108.961 108.512 0.449 RESID 68 (G): CA 47.178 47.178 46.118 1.060 RESID 68 (G): H 7.766 7.766 7.977 -0.211 RESID 69 (S): N 116.683 116.683 117.265 -0.582 RESID 69 (S): HA 4.234 4.234 4.203 0.031 RESID 69 (S): CA 60.271 60.271 59.742 0.529 RESID 69 (S): CB 64.864 64.864 63.927 0.937 RESID 69 (S): H 8.469 8.469 8.858 -0.389 RESID 70 (G): N 116.564 116.564 110.468 6.096 RESID 70 (G): CA 45.694 45.694 45.398 0.296 RESID 70 (G): H 10.834 10.834 9.256 1.578 RESID 71 (T): N 107.543 107.543 111.034 -3.491 RESID 71 (T): HA 4.891 4.891 5.200 -0.309 RESID 71 (T): CA 58.480 58.480 59.859 -1.379 RESID 71 (T): CB 73.920 73.920 72.456 1.464 RESID 71 (T): H 7.651 7.651 7.482 0.169 RESID 72 (V): N 126.890 126.890 121.987 4.903 RESID 72 (V): HA 5.068 5.068 4.745 0.323 RESID 72 (V): CA 61.691 61.691 60.969 0.722 RESID 72 (V): CB 33.970 33.970 32.976 0.994 RESID 72 (V): H 9.698 9.698 8.295 1.403 RESID 73 (D): N 129.120 129.120 127.349 1.771 RESID 73 (D): HA 5.154 5.154 4.883 0.271 RESID 73 (D): CA 52.448 52.448 52.116 0.332 RESID 73 (D): CB 41.552 41.552 43.737 -2.185 RESID 73 (D): H 8.807 8.807 8.859 -0.052 RESID 74 (F): N 118.110 118.110 119.697 -1.587 RESID 74 (F): HA 3.333 3.333 4.217 -0.884 RESID 74 (F): CA 61.653 61.653 63.358 -1.705 RESID 74 (F): CB 38.540 38.540 39.143 -0.603 RESID 74 (F): H 8.511 8.511 8.877 -0.366 RESID 75 (D): N 117.145 117.145 117.698 -0.553 RESID 75 (D): HA 3.981 3.981 4.380 -0.399 RESID 75 (D): CA 58.004 58.004 57.340 0.664 RESID 75 (D): CB 40.342 40.342 39.604 0.738 RESID 75 (D): H 7.601 7.601 8.836 -1.235 RESID 76 (E): N 120.605 120.605 120.327 0.278 RESID 76 (E): HA 4.050 4.050 4.123 -0.073 RESID 76 (E): CA 58.330 58.330 59.109 -0.779 RESID 76 (E): CB 30.095 30.095 29.359 0.736 RESID 76 (E): H 8.235 8.235 8.431 -0.196 RESID 77 (F): N 123.122 123.122 121.178 1.944 RESID 77 (F): HA 3.975 3.975 4.217 -0.242 RESID 77 (F): CA 60.508 60.508 61.517 -1.008 RESID 77 (F): CB 39.563 39.563 39.569 -0.006 RESID 77 (F): H 8.983 8.983 8.707 0.276 RESID 78 (L): N 118.537 118.537 120.238 -1.701 RESID 78 (L): HA 3.289 3.289 3.999 -0.710 RESID 78 (L): CA 58.109 58.109 58.168 -0.059 RESID 78 (L): CB 41.480 41.480 41.554 -0.075 RESID 78 (L): H 7.842 7.842 8.156 -0.314 RESID 79 (V): N 117.650 117.650 119.628 -1.978 RESID 79 (V): HA 3.271 3.271 3.678 -0.407 RESID 79 (V): CA 66.435 66.435 67.034 -0.599 RESID 79 (V): CB 31.014 31.014 31.960 -0.946 RESID 79 (V): H 6.834 6.834 7.762 -0.928 RESID 80 (M): N 120.117 120.117 118.860 1.257 RESID 80 (M): HA 3.550 3.550 4.193 -0.643 RESID 80 (M): CA 59.506 59.506 57.810 1.696 RESID 80 (M): CB 34.002 34.002 32.018 1.984 RESID 80 (M): H 7.990 7.990 7.992 -0.002 RESID 81 (M): N 116.622 116.622 121.462 -4.840 RESID 81 (M): HA 4.074 4.074 4.101 -0.027 RESID 81 (M): CA 56.657 56.657 58.244 -1.587 RESID 81 (M): CB 32.334 32.334 32.179 0.155 RESID 81 (M): H 8.148 8.148 7.748 0.400 RESID 82 (V): N 117.651 117.651 119.208 -1.557 RESID 82 (V): HA 3.934 3.934 3.566 0.368 RESID 82 (V): CA 66.177 66.177 67.167 -0.990 RESID 82 (V): CB 31.243 31.243 31.687 -0.444 RESID 82 (V): H 8.082 8.082 7.860 0.222 RESID 83 (R): N 120.226 120.226 120.644 -0.418 RESID 83 (R): HA 3.821 3.821 3.924 -0.103 RESID 83 (R): CA 59.590 59.590 59.612 -0.022 RESID 83 (R): CB 29.982 29.982 30.276 -0.294 RESID 83 (R): H 8.086 8.086 8.225 -0.139 RESID 84 (C): N 115.892 115.892 115.417 0.475 RESID 84 (C): HA 4.434 4.434 4.194 0.240 RESID 84 (C): CA 61.537 61.537 61.686 -0.149 RESID 84 (C): CB 27.440 27.440 27.431 0.009 RESID 84 (C): H 7.754 7.754 8.098 -0.344 RESID 85 (M): HA 4.416 4.416 4.286 0.130 RESID 85 (M): CA 57.720 57.720 57.360 0.360 RESID 85 (M): CB 34.275 34.275 32.764 1.511 RESID 86 (K): N 119.961 119.961 116.574 3.387 RESID 86 (K): HA 4.348 4.348 4.352 -0.004 RESID 86 (K): CA 56.728 56.728 56.266 0.462 RESID 86 (K): CB 33.369 33.369 33.016 0.353 RESID 86 (K): H 7.886 7.886 7.800 0.086 RESID 87 (D): N 121.700 121.700 118.281 3.419 RESID 87 (D): HA 4.721 4.721 4.342 0.379 RESID 87 (D): CA 54.582 54.582 55.604 -1.022 RESID 87 (D): CB 41.302 41.302 40.766 0.536 RESID 87 (D): H 8.219 8.219 7.728 0.491 RESID 88 (D): N 121.739 121.739 116.922 4.817 RESID 88 (D): HA 4.732 4.732 4.736 -0.004 RESID 88 (D): CA 54.254 54.254 53.477 0.777 RESID 88 (D): CB 41.348 41.348 40.048 1.300 RESID 88 (D): H 8.256 8.256 8.411 -0.155 N HA C CA CB H RESID 3 (D): 2.364 -0.008 ----- -0.811 0.863 0.030 RESID 4 (I): -0.640 0.112 ----- 0.213 1.027 0.409 RESID 5 (Y): -0.095 0.466 ----- -2.063 -0.346 -0.751 RESID 6 (K): 1.439 0.427 ----- -0.038 -0.021 -0.165 RESID 7 (A): -0.676 0.070 ----- -0.124 -0.123 -0.150 RESID 8 (A): -1.228 0.232 ----- -0.102 -0.182 -0.751 RESID 9 (V): 2.501 -0.086 ----- 0.494 0.881 0.264 RESID 10 (E): -0.307 -0.066 ----- 0.121 -0.030 -0.302 RESID 11 (Q): -2.473 -0.185 ----- 1.238 -0.078 -0.451 RESID 12 (L): 3.499 0.165 ----- -0.065 1.044 -0.081 RESID 13 (T): 6.176 -0.144 ----- 0.503 0.451 0.966 RESID 14 (E): -1.249 -0.079 ----- 0.600 0.348 -0.023 RESID 15 (E): -1.889 -0.021 ----- 1.034 -0.075 0.010 RESID 16 (Q): 1.494 -0.357 ----- 0.519 0.864 0.174 RESID 17 (K): -1.548 -0.237 ----- 2.069 0.122 0.766 RESID 18 (N): -0.559 0.026 ----- -0.161 -0.547 0.519 RESID 19 (E): 3.029 0.119 ----- 0.520 -0.732 -0.029 RESID 20 (F): -3.447 0.542 ----- -1.338 -1.186 -0.339 RESID 21 (K): 3.315 1.064 ----- 0.001 -0.210 1.080 RESID 22 (A): 0.416 0.127 ----- 0.166 -0.219 -0.121 RESID 23 (A): ----- -0.021 ----- 0.218 0.518 ----- RESID 24 (F): 2.452 -0.195 ----- 0.853 0.691 0.982 RESID 25 (D): -3.250 -0.161 ----- -0.176 -0.786 0.614 RESID 26 (I): -0.121 0.192 ----- -1.030 0.031 -0.297 RESID 27 (F): 5.072 0.629 ----- -1.330 1.314 0.424 RESID 28 (V): -6.303 -0.169 ----- 0.589 0.766 -0.090 RESID 29 (L): 5.796 -0.068 ----- 1.894 2.400 -0.138 RESID 30 (G): 3.400 ----- ----- 0.273 ----- 0.612 RESID 31 (A): 2.836 0.276 ----- -0.318 0.148 0.241 RESID 32 (E): 1.805 0.026 ----- 0.480 0.162 0.441 RESID 33 (D): -3.112 0.090 ----- -1.919 0.211 -0.190 RESID 34 (G): -0.867 ----- ----- 0.978 ----- -0.930 RESID 35 (C): -2.827 0.279 ----- 0.687 0.340 -0.199 RESID 36 (I): -2.781 -0.434 ----- 1.403 2.516 0.625 RESID 37 (S): 3.723 -0.055 ----- 1.389 1.327 0.496 RESID 38 (T): -1.826 -0.333 ----- 0.500 -0.894 0.074 RESID 39 (K): 1.761 -0.000 ----- 0.074 -0.337 0.006 RESID 40 (E): -0.476 0.153 ----- 1.074 0.560 0.045 RESID 41 (L): -0.300 0.055 ----- 0.366 1.007 -0.052 RESID 42 (G): -1.311 ----- ----- 0.985 ----- 0.546 RESID 43 (K): -1.270 -0.005 ----- 0.696 -0.041 -0.280 RESID 44 (V): -0.665 -0.042 ----- 0.051 -0.083 0.013 RESID 45 (M): -1.307 0.025 ----- 0.747 -0.066 -0.204 RESID 46 (R): -1.404 0.489 ----- -0.024 0.017 0.385 RESID 47 (M): 4.140 -0.024 ----- 1.173 -0.369 0.266 RESID 48 (L): -0.669 -0.000 ----- 0.067 -0.444 -0.270 RESID 49 (G): 0.591 ----- ----- 0.883 ----- 0.275 RESID 50 (Q): -2.158 -0.082 ----- 0.021 0.174 0.134 RESID 51 (N): -3.817 0.084 ----- 0.322 0.895 0.060 RESID 52 (P): ----- -0.104 ----- -0.778 -0.034 ----- RESID 53 (T): 5.421 -0.100 ----- 1.449 -0.815 1.012 RESID 54 (P): ----- 0.074 ----- 0.389 0.101 ----- RESID 55 (E): 0.736 -0.061 ----- 0.839 0.112 -0.232 RESID 56 (E): 2.042 -0.140 ----- 0.646 0.695 -0.083 RESID 57 (L): -1.726 0.030 ----- -0.133 1.080 -0.252 RESID 58 (Q): -1.559 -0.216 ----- -0.916 0.256 -0.356 RESID 59 (E): -1.081 0.001 ----- 0.213 -0.028 0.199 RESID 60 (M): -0.108 -0.233 ----- 1.467 1.356 -0.052 RESID 61 (I): -1.946 -0.217 ----- -0.678 -0.291 -0.687 RESID 62 (D): 0.345 -0.032 ----- 0.144 -0.383 0.561 RESID 63 (E): -2.145 -0.098 ----- 0.026 0.404 -0.322 RESID 64 (V): -4.237 0.268 ----- -0.799 0.460 -0.173 RESID 65 (D): 1.133 -0.018 ----- -0.644 -1.812 0.029 RESID 66 (E): 3.129 0.015 ----- 0.394 0.639 0.012 RESID 67 (D): -0.530 0.047 ----- -0.746 -0.176 -0.207 RESID 68 (G): 0.449 ----- ----- 1.060 ----- -0.211 RESID 69 (S): -0.582 0.031 ----- 0.529 0.937 -0.389 RESID 70 (G): 6.096 ----- ----- 0.296 ----- 1.578 RESID 71 (T): -3.491 -0.309 ----- -1.379 1.464 0.169 RESID 72 (V): 4.903 0.323 ----- 0.722 0.994 1.403 RESID 73 (D): 1.771 0.271 ----- 0.332 -2.185 -0.052 RESID 74 (F): -1.587 -0.884 ----- -1.705 -0.603 -0.366 RESID 75 (D): -0.553 -0.399 ----- 0.664 0.738 -1.235 RESID 76 (E): 0.278 -0.073 ----- -0.779 0.736 -0.196 RESID 77 (F): 1.944 -0.242 ----- -1.008 -0.006 0.276 RESID 78 (L): -1.701 -0.710 ----- -0.059 -0.075 -0.314 RESID 79 (V): -1.978 -0.407 ----- -0.599 -0.946 -0.928 RESID 80 (M): 1.257 -0.643 ----- 1.696 1.984 -0.002 RESID 81 (M): -4.840 -0.027 ----- -1.587 0.155 0.400 RESID 82 (V): -1.557 0.368 ----- -0.990 -0.444 0.222 RESID 83 (R): -0.418 -0.103 ----- -0.022 -0.294 -0.139 RESID 84 (C): 0.475 0.240 ----- -0.149 0.009 -0.344 RESID 85 (M): ----- 0.130 ----- 0.360 1.511 ----- RESID 86 (K): 3.387 -0.004 ----- 0.462 0.353 0.086 RESID 87 (D): 3.419 0.379 ----- -1.022 0.536 0.491 RESID 88 (D): 4.817 -0.004 ----- 0.777 1.300 -0.155 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 82 Average Difference: -0.229 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 93 Average Difference: -0.030 +/- 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: 0.912 ppm Count: 87 Average Difference: -0.109 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 81 Average Difference: -0.255 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 82 Average Difference: -0.054 +/- 0.492 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.656 4.656 4.834 -0.178 RESID 2 (D): CA 54.796 54.796 53.693 1.103 RESID 2 (D): CB 41.624 41.624 41.997 -0.373 RESID 3 (D): N 122.846 122.846 124.698 -1.852 RESID 3 (D): HA 4.489 4.489 4.384 0.105 RESID 3 (D): CA 55.825 55.825 56.669 -0.844 RESID 3 (D): CB 41.421 41.421 40.664 0.757 RESID 3 (D): H 8.509 8.509 8.862 -0.353 RESID 4 (I): N 119.356 119.356 114.777 4.579 RESID 4 (I): HA 3.916 3.916 3.821 0.095 RESID 4 (I): CA 63.695 63.695 64.176 -0.481 RESID 4 (I): CB 37.856 37.856 37.039 0.816 RESID 4 (I): H 8.227 8.227 7.992 0.235 RESID 5 (Y): N 121.143 121.143 121.400 -0.257 RESID 5 (Y): HA 4.411 4.411 4.027 0.384 RESID 5 (Y): CA 60.139 60.139 61.419 -1.280 RESID 5 (Y): CB 37.788 37.788 38.222 -0.434 RESID 5 (Y): H 7.639 7.639 7.826 -0.187 RESID 6 (K): N 120.843 120.843 119.659 1.184 RESID 6 (K): HA 3.989 3.989 3.644 0.345 RESID 6 (K): CA 59.578 59.578 59.630 -0.052 RESID 6 (K): CB 32.319 32.319 32.374 -0.055 RESID 6 (K): H 7.929 7.929 7.837 0.092 RESID 7 (A): N 120.497 120.497 121.119 -0.622 RESID 7 (A): HA 4.144 4.144 4.039 0.105 RESID 7 (A): CA 54.651 54.651 54.899 -0.248 RESID 7 (A): CB 17.978 17.978 18.003 -0.025 RESID 7 (A): H 7.934 7.934 8.255 -0.321 RESID 8 (A): N 119.953 119.953 122.033 -2.080 RESID 8 (A): HA 4.182 4.182 4.010 0.172 RESID 8 (A): CA 54.675 54.675 54.693 -0.018 RESID 8 (A): CB 18.473 18.473 18.348 0.125 RESID 8 (A): H 7.479 7.479 7.942 -0.463 RESID 9 (V): N 119.227 119.227 118.077 1.150 RESID 9 (V): HA 3.561 3.561 3.521 0.041 RESID 9 (V): CA 66.248 66.248 65.958 0.290 RESID 9 (V): CB 32.064 32.064 31.125 0.939 RESID 9 (V): H 8.030 8.030 7.548 0.482 RESID 10 (E): N 118.451 118.451 117.252 1.199 RESID 10 (E): HA 4.117 4.117 3.991 0.126 RESID 10 (E): CA 58.360 58.360 58.447 -0.087 RESID 10 (E): CB 29.549 29.549 29.721 -0.173 RESID 10 (E): H 7.763 7.763 8.022 -0.259 RESID 11 (Q): N 114.938 114.938 117.573 -2.635 RESID 11 (Q): HA 4.306 4.306 4.083 0.223 RESID 11 (Q): CA 55.612 55.612 57.382 -1.770 RESID 11 (Q): CB 29.388 29.388 29.089 0.299 RESID 11 (Q): H 7.405 7.405 7.853 -0.448 RESID 12 (L): N 120.828 120.828 120.791 0.037 RESID 12 (L): HA 4.531 4.531 4.061 0.470 RESID 12 (L): CA 55.320 55.320 55.697 -0.377 RESID 12 (L): CB 43.126 43.126 41.635 1.491 RESID 12 (L): H 7.385 7.385 7.376 0.009 RESID 13 (T): N 113.928 113.928 113.261 0.667 RESID 13 (T): HA 4.445 4.445 4.354 0.091 RESID 13 (T): CA 60.804 60.804 61.163 -0.359 RESID 13 (T): CB 71.151 71.151 70.710 0.441 RESID 13 (T): H 8.930 8.930 8.049 0.881 RESID 14 (E): N 121.720 121.720 121.704 0.016 RESID 14 (E): HA 3.988 3.988 3.945 0.043 RESID 14 (E): CA 59.958 59.958 59.814 0.144 RESID 14 (E): CB 29.275 29.275 28.934 0.341 RESID 14 (E): H 9.028 9.028 8.929 0.099 RESID 15 (E): N 117.744 117.744 118.490 -0.746 RESID 15 (E): HA 4.063 4.063 4.092 -0.029 RESID 15 (E): CA 60.335 60.335 58.710 1.625 RESID 15 (E): CB 29.160 29.160 28.855 0.305 RESID 15 (E): H 8.651 8.651 8.529 0.122 RESID 16 (Q): N 119.476 119.476 120.399 -0.923 RESID 16 (Q): HA 3.812 3.812 4.203 -0.391 RESID 16 (Q): CA 59.109 59.109 58.710 0.399 RESID 16 (Q): CB 29.391 29.391 28.539 0.852 RESID 16 (Q): H 7.872 7.872 7.831 0.041 RESID 17 (K): N 118.609 118.609 119.670 -1.061 RESID 17 (K): HA 4.011 4.011 4.198 -0.187 RESID 17 (K): CA 61.873 61.873 59.758 2.115 RESID 17 (K): CB 32.149 32.149 32.188 -0.039 RESID 17 (K): H 8.572 8.572 8.347 0.225 RESID 18 (N): N 117.908 117.908 118.420 -0.512 RESID 18 (N): HA 4.564 4.564 4.540 0.024 RESID 18 (N): CA 56.022 56.022 56.013 0.009 RESID 18 (N): CB 37.884 37.884 38.305 -0.421 RESID 18 (N): H 8.581 8.581 7.901 0.680 RESID 19 (E): N 123.446 123.446 120.514 2.932 RESID 19 (E): HA 4.178 4.178 3.935 0.243 RESID 19 (E): CA 59.926 59.926 59.435 0.491 RESID 19 (E): CB 29.004 29.004 29.320 -0.316 RESID 19 (E): H 7.993 7.993 7.996 -0.003 RESID 20 (F): N 117.821 117.821 118.478 -0.657 RESID 20 (F): HA 4.922 4.922 4.410 0.512 RESID 20 (F): CA 59.844 59.844 61.369 -1.525 RESID 20 (F): CB 37.902 37.902 38.753 -0.851 RESID 20 (F): H 8.528 8.528 7.791 0.737 RESID 21 (K): N 122.656 122.656 120.561 2.095 RESID 21 (K): HA 4.029 4.029 4.268 -0.239 RESID 21 (K): CA 58.695 58.695 59.272 -0.577 RESID 21 (K): CB 31.651 31.651 32.134 -0.483 RESID 21 (K): H 8.929 8.929 8.348 0.581 RESID 22 (A): N 121.479 121.479 121.196 0.283 RESID 22 (A): HA 4.206 4.206 4.010 0.196 RESID 22 (A): CA 55.100 55.100 55.295 -0.195 RESID 22 (A): CB 17.866 17.866 18.249 -0.383 RESID 22 (A): H 7.799 7.799 8.082 -0.283 RESID 23 (A): HA 4.083 4.083 4.055 0.028 RESID 23 (A): CA 55.161 55.161 54.737 0.424 RESID 23 (A): CB 18.997 18.997 18.129 0.868 RESID 24 (F): N 121.493 121.493 119.095 2.398 RESID 24 (F): HA 3.473 3.473 3.529 -0.056 RESID 24 (F): CA 62.426 62.426 61.434 0.992 RESID 24 (F): CB 39.779 39.779 39.226 0.553 RESID 24 (F): H 9.053 9.053 7.914 1.139 RESID 25 (D): N 116.518 116.518 120.172 -3.654 RESID 25 (D): HA 4.229 4.229 4.334 -0.105 RESID 25 (D): CA 57.025 57.025 57.552 -0.527 RESID 25 (D): CB 39.863 39.863 41.108 -1.245 RESID 25 (D): H 8.512 8.512 8.197 0.315 RESID 26 (I): N 119.213 119.213 119.264 -0.051 RESID 26 (I): HA 3.785 3.785 3.724 0.061 RESID 26 (I): CA 63.688 63.688 64.619 -0.931 RESID 26 (I): CB 37.954 37.954 38.161 -0.207 RESID 26 (I): H 7.221 7.221 7.712 -0.491 RESID 27 (F): N 123.265 123.265 118.167 5.098 RESID 27 (F): HA 4.738 4.738 4.139 0.599 RESID 27 (F): CA 60.009 60.009 60.103 -0.094 RESID 27 (F): CB 40.310 40.310 38.457 1.853 RESID 27 (F): H 8.287 8.287 8.288 -0.001 RESID 28 (V): N 106.013 106.013 114.547 -8.534 RESID 28 (V): HA 3.973 3.973 4.168 -0.196 RESID 28 (V): CA 61.298 61.298 60.995 0.303 RESID 28 (V): CB 31.579 31.579 29.781 1.798 RESID 28 (V): H 7.544 7.544 7.392 0.152 RESID 29 (L): N 125.830 125.830 119.800 6.030 RESID 29 (L): HA 4.076 4.076 4.160 -0.084 RESID 29 (L): CA 57.516 57.516 57.114 0.402 RESID 29 (L): CB 41.577 41.577 41.129 0.448 RESID 29 (L): H 7.240 7.240 7.713 -0.473 RESID 30 (G): N 112.625 112.625 104.419 8.206 RESID 30 (G): CA 45.409 45.409 44.760 0.649 RESID 30 (G): H 8.879 8.879 7.901 0.978 RESID 31 (A): N 124.424 124.424 123.447 0.977 RESID 31 (A): HA 4.451 4.451 4.773 -0.322 RESID 31 (A): CA 52.173 52.173 50.777 1.396 RESID 31 (A): CB 19.857 19.857 19.952 -0.095 RESID 31 (A): H 8.077 8.077 7.394 0.683 RESID 32 (E): N 125.293 125.293 123.866 1.427 RESID 32 (E): HA 4.086 4.086 4.023 0.063 RESID 32 (E): CA 59.108 59.108 58.895 0.213 RESID 32 (E): CB 29.826 29.826 29.611 0.215 RESID 32 (E): H 9.216 9.216 9.053 0.163 RESID 33 (D): N 115.502 115.502 117.443 -1.941 RESID 33 (D): HA 4.709 4.709 4.576 0.133 RESID 33 (D): CA 52.992 52.992 54.302 -1.310 RESID 33 (D): CB 41.078 41.078 40.202 0.876 RESID 33 (D): H 8.177 8.177 8.153 0.024 RESID 34 (G): N 105.896 105.896 108.204 -2.308 RESID 34 (G): CA 46.638 46.638 45.512 1.126 RESID 34 (G): H 7.588 7.588 8.323 -0.735 RESID 35 (C): N 114.179 114.179 117.526 -3.347 RESID 35 (C): HA 4.989 4.989 4.721 0.268 RESID 35 (C): CA 57.668 57.668 56.770 0.898 RESID 35 (C): CB 31.737 31.737 31.673 0.064 RESID 35 (C): H 7.438 7.438 8.704 -1.266 RESID 36 (I): N 119.578 119.578 121.819 -2.241 RESID 36 (I): HA 3.706 3.706 4.279 -0.573 RESID 36 (I): CA 62.762 62.762 59.842 2.920 RESID 36 (I): CB 39.786 39.786 36.365 3.421 RESID 36 (I): H 8.847 8.847 8.320 0.527 RESID 37 (S): N 126.282 126.282 122.414 3.868 RESID 37 (S): HA 5.059 5.059 5.019 0.040 RESID 37 (S): CA 57.226 57.226 56.514 0.712 RESID 37 (S): CB 66.983 66.983 65.837 1.146 RESID 37 (S): H 9.462 9.462 8.780 0.682 RESID 38 (T): N 112.015 112.015 113.638 -1.623 RESID 38 (T): HA 3.730 3.730 4.127 -0.397 RESID 38 (T): CA 66.443 66.443 65.863 0.580 RESID 38 (T): CB 67.740 67.740 68.435 -0.695 RESID 38 (T): H 8.796 8.796 8.731 0.065 RESID 39 (K): N 123.244 123.244 121.639 1.605 RESID 39 (K): HA 4.060 4.060 4.216 -0.156 RESID 39 (K): CA 59.557 59.557 58.843 0.715 RESID 39 (K): CB 32.240 32.240 32.343 -0.103 RESID 39 (K): H 8.050 8.050 7.745 0.305 RESID 40 (E): N 119.359 119.359 120.576 -1.217 RESID 40 (E): HA 4.198 4.198 3.982 0.216 RESID 40 (E): CA 60.766 60.766 59.273 1.493 RESID 40 (E): CB 29.914 29.914 29.219 0.695 RESID 40 (E): H 7.750 7.750 7.615 0.135 RESID 41 (L): N 119.256 119.256 119.861 -0.605 RESID 41 (L): HA 4.198 4.198 3.992 0.206 RESID 41 (L): CA 57.884 57.884 57.707 0.177 RESID 41 (L): CB 42.578 42.578 41.909 0.669 RESID 41 (L): H 8.349 8.349 8.270 0.079 RESID 42 (G): N 106.053 106.053 106.693 -0.640 RESID 42 (G): CA 48.140 48.140 47.044 1.096 RESID 42 (G): H 8.503 8.503 7.656 0.847 RESID 43 (K): N 120.946 120.946 120.607 0.339 RESID 43 (K): HA 4.007 4.007 4.105 -0.098 RESID 43 (K): CA 59.961 59.961 58.465 1.496 RESID 43 (K): CB 32.374 32.374 32.666 -0.292 RESID 43 (K): H 7.319 7.319 7.569 -0.250 RESID 44 (V): N 119.639 119.639 121.488 -1.849 RESID 44 (V): HA 3.595 3.595 3.524 0.071 RESID 44 (V): CA 66.306 66.306 65.963 0.342 RESID 44 (V): CB 31.792 31.792 31.255 0.537 RESID 44 (V): H 7.570 7.570 7.604 -0.034 RESID 45 (M): N 116.846 116.846 117.711 -0.865 RESID 45 (M): HA 4.186 4.186 4.049 0.137 RESID 45 (M): CA 58.345 58.345 57.689 0.656 RESID 45 (M): CB 31.125 31.125 30.996 0.129 RESID 45 (M): H 8.438 8.438 8.184 0.254 RESID 46 (R): N 118.762 118.762 119.354 -0.592 RESID 46 (R): HA 4.652 4.652 4.059 0.593 RESID 46 (R): CA 59.351 59.351 58.665 0.686 RESID 46 (R): CB 30.055 30.055 29.773 0.281 RESID 46 (R): H 8.114 8.114 7.658 0.456 RESID 47 (M): N 122.339 122.339 118.064 4.275 RESID 47 (M): HA 4.225 4.225 4.154 0.071 RESID 47 (M): CA 59.117 59.117 58.446 0.671 RESID 47 (M): CB 32.404 32.404 32.298 0.106 RESID 47 (M): H 7.889 7.889 8.103 -0.214 RESID 48 (L): N 117.654 117.654 117.872 -0.218 RESID 48 (L): HA 4.408 4.408 4.179 0.229 RESID 48 (L): CA 54.657 54.657 55.765 -1.108 RESID 48 (L): CB 41.779 41.779 42.443 -0.664 RESID 48 (L): H 7.516 7.516 7.656 -0.140 RESID 49 (G): N 107.494 107.494 105.345 2.149 RESID 49 (G): CA 45.899 45.899 44.611 1.288 RESID 49 (G): H 7.875 7.875 7.643 0.232 RESID 50 (Q): N 118.165 118.165 117.688 0.477 RESID 50 (Q): HA 4.504 4.504 4.597 -0.093 RESID 50 (Q): CA 54.062 54.062 53.806 0.256 RESID 50 (Q): CB 31.096 31.096 31.913 -0.817 RESID 50 (Q): H 8.025 8.025 7.832 0.193 RESID 51 (N): N 116.752 116.752 119.532 -2.780 RESID 51 (N): HA 5.156 5.156 5.080 0.076 RESID 51 (N): CA 51.184 51.184 50.802 0.382 RESID 51 (N): CB 39.252 39.252 39.384 -0.132 RESID 51 (N): H 8.706 8.706 8.609 0.097 RESID 52 (P): HA 4.771 4.771 4.488 0.283 RESID 52 (P): CA 62.223 62.223 63.216 -0.993 RESID 52 (P): CB 32.016 32.016 32.398 -0.382 RESID 53 (T): N 114.441 114.441 108.634 5.807 RESID 53 (T): HA 4.623 4.623 4.788 -0.165 RESID 53 (T): CA 60.314 60.314 58.621 1.693 RESID 53 (T): CB 68.422 68.422 70.000 -1.578 RESID 53 (T): H 8.899 8.899 8.149 0.750 RESID 54 (P): HA 4.181 4.181 4.222 -0.041 RESID 54 (P): CA 66.187 66.187 65.400 0.787 RESID 54 (P): CB 31.768 31.768 31.911 -0.143 RESID 55 (E): N 117.303 117.303 117.841 -0.538 RESID 55 (E): HA 4.025 4.025 4.048 -0.023 RESID 55 (E): CA 60.510 60.510 59.431 1.079 RESID 55 (E): CB 28.766 28.766 28.663 0.103 RESID 55 (E): H 8.751 8.751 8.997 -0.246 RESID 56 (E): N 121.627 121.627 119.574 2.053 RESID 56 (E): HA 3.997 3.997 4.190 -0.193 RESID 56 (E): CA 59.200 59.200 58.228 0.972 RESID 56 (E): CB 30.049 30.049 29.350 0.699 RESID 56 (E): H 7.813 7.813 7.732 0.081 RESID 57 (L): N 118.921 118.921 121.367 -2.446 RESID 57 (L): HA 4.032 4.032 3.996 0.036 RESID 57 (L): CA 57.774 57.774 57.914 -0.140 RESID 57 (L): CB 42.648 42.648 41.708 0.940 RESID 57 (L): H 8.143 8.143 7.598 0.545 RESID 58 (Q): N 117.966 117.966 119.146 -1.180 RESID 58 (Q): HA 3.706 3.706 3.929 -0.223 RESID 58 (Q): CA 58.237 58.237 59.189 -0.952 RESID 58 (Q): CB 28.483 28.483 28.563 -0.080 RESID 58 (Q): H 8.001 8.001 8.108 -0.107 RESID 59 (E): N 119.177 119.177 120.539 -1.362 RESID 59 (E): HA 4.041 4.041 4.010 0.031 RESID 59 (E): CA 59.638 59.638 59.479 0.159 RESID 59 (E): CB 29.430 29.430 29.509 -0.079 RESID 59 (E): H 7.935 7.935 7.658 0.277 RESID 60 (M): N 117.654 117.654 117.880 -0.226 RESID 60 (M): HA 3.936 3.936 4.135 -0.199 RESID 60 (M): CA 59.488 59.488 59.695 -0.207 RESID 60 (M): CB 33.570 33.570 32.826 0.744 RESID 60 (M): H 7.640 7.640 7.873 -0.233 RESID 61 (I): N 118.132 118.132 120.646 -2.514 RESID 61 (I): HA 3.355 3.355 3.634 -0.279 RESID 61 (I): CA 64.391 64.391 65.686 -1.295 RESID 61 (I): CB 37.439 37.439 37.502 -0.063 RESID 61 (I): H 7.334 7.334 7.765 -0.431 RESID 62 (D): N 119.480 119.480 120.190 -0.710 RESID 62 (D): HA 4.274 4.274 4.328 -0.054 RESID 62 (D): CA 57.424 57.424 57.375 0.049 RESID 62 (D): CB 40.307 40.307 40.688 -0.381 RESID 62 (D): H 8.754 8.754 8.251 0.503 RESID 63 (E): N 116.032 116.032 118.959 -2.927 RESID 63 (E): HA 4.031 4.031 4.109 -0.078 RESID 63 (E): CA 58.818 58.818 58.872 -0.054 RESID 63 (E): CB 30.459 30.459 30.058 0.401 RESID 63 (E): H 7.588 7.588 7.792 -0.204 RESID 64 (V): N 107.386 107.386 116.966 -9.580 RESID 64 (V): HA 4.526 4.526 4.030 0.496 RESID 64 (V): CA 60.594 60.594 63.157 -2.563 RESID 64 (V): CB 32.361 32.361 32.541 -0.180 RESID 64 (V): H 7.222 7.222 7.496 -0.274 RESID 65 (D): N 121.993 121.993 121.631 0.362 RESID 65 (D): HA 4.660 4.660 4.630 0.030 RESID 65 (D): CA 53.470 53.470 54.883 -1.413 RESID 65 (D): CB 40.397 40.397 41.124 -0.727 RESID 65 (D): H 7.576 7.576 8.260 -0.684 RESID 66 (E): N 128.234 128.234 123.147 5.087 RESID 66 (E): HA 4.180 4.180 4.226 -0.046 RESID 66 (E): CA 58.471 58.471 58.297 0.174 RESID 66 (E): CB 30.870 30.870 29.891 0.979 RESID 66 (E): H 8.586 8.586 8.764 -0.178 RESID 67 (D): N 114.535 114.535 116.976 -2.441 RESID 67 (D): HA 4.722 4.722 4.630 0.092 RESID 67 (D): CA 52.428 52.428 53.407 -0.979 RESID 67 (D): CB 40.337 40.337 40.260 0.077 RESID 67 (D): H 7.969 7.969 8.124 -0.155 RESID 68 (G): N 108.961 108.961 107.988 0.973 RESID 68 (G): CA 47.178 47.178 45.758 1.419 RESID 68 (G): H 7.766 7.766 7.936 -0.170 RESID 69 (S): N 116.683 116.683 115.968 0.715 RESID 69 (S): HA 4.234 4.234 4.169 0.065 RESID 69 (S): CA 60.271 60.271 59.777 0.494 RESID 69 (S): CB 64.864 64.864 64.202 0.662 RESID 69 (S): H 8.469 8.469 8.844 -0.375 RESID 70 (G): N 116.564 116.564 111.167 5.397 RESID 70 (G): CA 45.694 45.694 45.152 0.542 RESID 70 (G): H 10.834 10.834 8.323 2.511 RESID 71 (T): N 107.543 107.543 111.372 -3.829 RESID 71 (T): HA 4.891 4.891 4.843 0.048 RESID 71 (T): CA 58.480 58.480 60.069 -1.589 RESID 71 (T): CB 73.920 73.920 72.835 1.085 RESID 71 (T): H 7.651 7.651 7.573 0.078 RESID 72 (V): N 126.890 126.890 122.558 4.332 RESID 72 (V): HA 5.068 5.068 4.837 0.231 RESID 72 (V): CA 61.691 61.691 61.168 0.523 RESID 72 (V): CB 33.970 33.970 34.554 -0.584 RESID 72 (V): H 9.698 9.698 9.156 0.542 RESID 73 (D): N 129.120 129.120 126.192 2.928 RESID 73 (D): HA 5.154 5.154 5.153 0.001 RESID 73 (D): CA 52.448 52.448 53.582 -1.134 RESID 73 (D): CB 41.552 41.552 42.666 -1.114 RESID 73 (D): H 8.807 8.807 8.758 0.049 RESID 74 (F): N 118.110 118.110 121.396 -3.286 RESID 74 (F): HA 3.333 3.333 3.902 -0.569 RESID 74 (F): CA 61.653 61.653 62.139 -0.486 RESID 74 (F): CB 38.540 38.540 38.788 -0.247 RESID 74 (F): H 8.511 8.511 8.958 -0.447 RESID 75 (D): N 117.145 117.145 118.867 -1.722 RESID 75 (D): HA 3.981 3.981 4.091 -0.110 RESID 75 (D): CA 58.004 58.004 58.013 -0.009 RESID 75 (D): CB 40.342 40.342 39.542 0.800 RESID 75 (D): H 7.601 7.601 8.744 -1.143 RESID 76 (E): N 120.605 120.605 120.320 0.285 RESID 76 (E): HA 4.050 4.050 3.986 0.064 RESID 76 (E): CA 58.330 58.330 59.387 -1.057 RESID 76 (E): CB 30.095 30.095 29.430 0.665 RESID 76 (E): H 8.235 8.235 8.501 -0.266 RESID 77 (F): N 123.122 123.122 121.981 1.141 RESID 77 (F): HA 3.975 3.975 4.271 -0.296 RESID 77 (F): CA 60.508 60.508 60.317 0.191 RESID 77 (F): CB 39.563 39.563 39.106 0.457 RESID 77 (F): H 8.983 8.983 8.798 0.185 RESID 78 (L): N 118.537 118.537 119.364 -0.827 RESID 78 (L): HA 3.289 3.289 2.980 0.309 RESID 78 (L): CA 58.109 58.109 57.783 0.326 RESID 78 (L): CB 41.480 41.480 41.165 0.315 RESID 78 (L): H 7.842 7.842 7.985 -0.143 RESID 79 (V): N 117.650 117.650 120.009 -2.359 RESID 79 (V): HA 3.271 3.271 3.623 -0.352 RESID 79 (V): CA 66.435 66.435 66.391 0.044 RESID 79 (V): CB 31.014 31.014 31.362 -0.348 RESID 79 (V): H 6.834 6.834 7.828 -0.994 RESID 80 (M): N 120.117 120.117 118.616 1.501 RESID 80 (M): HA 3.550 3.550 4.050 -0.500 RESID 80 (M): CA 59.506 59.506 59.121 0.385 RESID 80 (M): CB 34.002 34.002 32.475 1.527 RESID 80 (M): H 7.990 7.990 8.279 -0.289 RESID 81 (M): N 116.622 116.622 120.003 -3.381 RESID 81 (M): HA 4.074 4.074 4.159 -0.085 RESID 81 (M): CA 56.657 56.657 58.212 -1.555 RESID 81 (M): CB 32.334 32.334 31.349 0.985 RESID 81 (M): H 8.148 8.148 7.621 0.527 RESID 82 (V): N 117.651 117.651 119.454 -1.803 RESID 82 (V): HA 3.934 3.934 3.462 0.472 RESID 82 (V): CA 66.177 66.177 66.465 -0.288 RESID 82 (V): CB 31.243 31.243 30.815 0.428 RESID 82 (V): H 8.082 8.082 8.070 0.012 RESID 83 (R): N 120.226 120.226 119.847 0.379 RESID 83 (R): HA 3.821 3.821 4.042 -0.221 RESID 83 (R): CA 59.590 59.590 59.825 -0.235 RESID 83 (R): CB 29.982 29.982 30.047 -0.065 RESID 83 (R): H 8.086 8.086 8.075 0.011 RESID 84 (C): N 115.892 115.892 117.860 -1.968 RESID 84 (C): HA 4.434 4.434 4.204 0.230 RESID 84 (C): CA 61.537 61.537 62.960 -1.423 RESID 84 (C): CB 27.440 27.440 26.585 0.855 RESID 84 (C): H 7.754 7.754 8.059 -0.305 RESID 85 (M): HA 4.416 4.416 4.214 0.202 RESID 85 (M): CA 57.720 57.720 58.055 -0.335 RESID 85 (M): CB 34.275 34.275 32.339 1.936 RESID 86 (K): N 119.961 119.961 116.993 2.968 RESID 86 (K): HA 4.348 4.348 4.284 0.064 RESID 86 (K): CA 56.728 56.728 56.482 0.246 RESID 86 (K): CB 33.369 33.369 33.177 0.192 RESID 86 (K): H 7.886 7.886 7.969 -0.083 RESID 87 (D): N 121.700 121.700 120.257 1.443 RESID 87 (D): HA 4.721 4.721 4.370 0.351 RESID 87 (D): CA 54.582 54.582 55.262 -0.680 RESID 87 (D): CB 41.302 41.302 39.687 1.615 RESID 87 (D): H 8.219 8.219 8.584 -0.365 RESID 88 (D): N 121.739 121.739 120.404 1.335 RESID 88 (D): HA 4.732 4.732 4.845 -0.113 RESID 88 (D): CA 54.254 54.254 53.982 0.272 RESID 88 (D): CB 41.348 41.348 40.368 0.980 RESID 88 (D): H 8.256 8.256 8.331 -0.075 N HA C CA CB H RESID 3 (D): -1.852 0.105 ----- -0.844 0.757 -0.353 RESID 4 (I): 4.579 0.095 ----- -0.481 0.816 0.235 RESID 5 (Y): -0.257 0.384 ----- -1.280 -0.434 -0.187 RESID 6 (K): 1.184 0.345 ----- -0.052 -0.055 0.092 RESID 7 (A): -0.622 0.105 ----- -0.248 -0.025 -0.321 RESID 8 (A): -2.080 0.172 ----- -0.018 0.125 -0.463 RESID 9 (V): 1.150 0.041 ----- 0.290 0.939 0.482 RESID 10 (E): 1.199 0.126 ----- -0.087 -0.173 -0.259 RESID 11 (Q): -2.635 0.223 ----- -1.770 0.299 -0.448 RESID 12 (L): 0.037 0.470 ----- -0.377 1.491 0.009 RESID 13 (T): 0.667 0.091 ----- -0.359 0.441 0.881 RESID 14 (E): 0.016 0.043 ----- 0.144 0.341 0.099 RESID 15 (E): -0.746 -0.029 ----- 1.625 0.305 0.122 RESID 16 (Q): -0.923 -0.391 ----- 0.399 0.852 0.041 RESID 17 (K): -1.061 -0.187 ----- 2.115 -0.039 0.225 RESID 18 (N): -0.512 0.024 ----- 0.009 -0.421 0.680 RESID 19 (E): 2.932 0.243 ----- 0.491 -0.316 -0.003 RESID 20 (F): -0.657 0.512 ----- -1.525 -0.851 0.737 RESID 21 (K): 2.095 -0.239 ----- -0.577 -0.483 0.581 RESID 22 (A): 0.283 0.196 ----- -0.195 -0.383 -0.283 RESID 23 (A): ----- 0.028 ----- 0.424 0.868 ----- RESID 24 (F): 2.398 -0.056 ----- 0.992 0.553 1.139 RESID 25 (D): -3.654 -0.105 ----- -0.527 -1.245 0.315 RESID 26 (I): -0.051 0.061 ----- -0.931 -0.207 -0.491 RESID 27 (F): 5.098 0.599 ----- -0.094 1.853 -0.001 RESID 28 (V): -8.534 -0.196 ----- 0.303 1.798 0.152 RESID 29 (L): 6.030 -0.084 ----- 0.402 0.448 -0.473 RESID 30 (G): 8.206 ----- ----- 0.649 ----- 0.978 RESID 31 (A): 0.977 -0.322 ----- 1.396 -0.095 0.683 RESID 32 (E): 1.427 0.063 ----- 0.213 0.215 0.163 RESID 33 (D): -1.941 0.133 ----- -1.310 0.876 0.024 RESID 34 (G): -2.308 ----- ----- 1.126 ----- -0.735 RESID 35 (C): -3.347 0.268 ----- 0.898 0.064 -1.266 RESID 36 (I): -2.241 -0.573 ----- 2.920 3.421 0.527 RESID 37 (S): 3.868 0.040 ----- 0.712 1.146 0.682 RESID 38 (T): -1.623 -0.397 ----- 0.580 -0.695 0.065 RESID 39 (K): 1.605 -0.156 ----- 0.715 -0.103 0.305 RESID 40 (E): -1.217 0.216 ----- 1.493 0.695 0.135 RESID 41 (L): -0.605 0.206 ----- 0.177 0.669 0.079 RESID 42 (G): -0.640 ----- ----- 1.096 ----- 0.847 RESID 43 (K): 0.339 -0.098 ----- 1.496 -0.292 -0.250 RESID 44 (V): -1.849 0.071 ----- 0.342 0.537 -0.034 RESID 45 (M): -0.865 0.137 ----- 0.656 0.129 0.254 RESID 46 (R): -0.592 0.593 ----- 0.686 0.281 0.456 RESID 47 (M): 4.275 0.071 ----- 0.671 0.106 -0.214 RESID 48 (L): -0.218 0.229 ----- -1.108 -0.664 -0.140 RESID 49 (G): 2.149 ----- ----- 1.288 ----- 0.232 RESID 50 (Q): 0.477 -0.093 ----- 0.256 -0.817 0.193 RESID 51 (N): -2.780 0.076 ----- 0.382 -0.132 0.097 RESID 52 (P): ----- 0.283 ----- -0.993 -0.382 ----- RESID 53 (T): 5.807 -0.165 ----- 1.693 -1.578 0.750 RESID 54 (P): ----- -0.041 ----- 0.787 -0.143 ----- RESID 55 (E): -0.538 -0.023 ----- 1.079 0.103 -0.246 RESID 56 (E): 2.053 -0.193 ----- 0.972 0.699 0.081 RESID 57 (L): -2.446 0.036 ----- -0.140 0.940 0.545 RESID 58 (Q): -1.180 -0.223 ----- -0.952 -0.080 -0.107 RESID 59 (E): -1.362 0.031 ----- 0.159 -0.079 0.277 RESID 60 (M): -0.226 -0.199 ----- -0.207 0.744 -0.233 RESID 61 (I): -2.514 -0.279 ----- -1.295 -0.063 -0.431 RESID 62 (D): -0.710 -0.054 ----- 0.049 -0.381 0.503 RESID 63 (E): -2.927 -0.078 ----- -0.054 0.401 -0.204 RESID 64 (V): -9.580 0.496 ----- -2.563 -0.180 -0.274 RESID 65 (D): 0.362 0.030 ----- -1.413 -0.727 -0.684 RESID 66 (E): 5.087 -0.046 ----- 0.174 0.979 -0.178 RESID 67 (D): -2.441 0.092 ----- -0.979 0.077 -0.155 RESID 68 (G): 0.973 ----- ----- 1.419 ----- -0.170 RESID 69 (S): 0.715 0.065 ----- 0.494 0.662 -0.375 RESID 70 (G): 5.397 ----- ----- 0.542 ----- 2.511 RESID 71 (T): -3.829 0.048 ----- -1.589 1.085 0.078 RESID 72 (V): 4.332 0.231 ----- 0.523 -0.584 0.542 RESID 73 (D): 2.928 0.001 ----- -1.134 -1.114 0.049 RESID 74 (F): -3.286 -0.569 ----- -0.486 -0.247 -0.447 RESID 75 (D): -1.722 -0.110 ----- -0.009 0.800 -1.143 RESID 76 (E): 0.285 0.064 ----- -1.057 0.665 -0.266 RESID 77 (F): 1.141 -0.296 ----- 0.191 0.457 0.185 RESID 78 (L): -0.827 0.309 ----- 0.326 0.315 -0.143 RESID 79 (V): -2.359 -0.352 ----- 0.044 -0.348 -0.994 RESID 80 (M): 1.501 -0.500 ----- 0.385 1.527 -0.289 RESID 81 (M): -3.381 -0.085 ----- -1.555 0.985 0.527 RESID 82 (V): -1.803 0.472 ----- -0.288 0.428 0.012 RESID 83 (R): 0.379 -0.221 ----- -0.235 -0.065 0.011 RESID 84 (C): -1.968 0.230 ----- -1.423 0.855 -0.305 RESID 85 (M): ----- 0.202 ----- -0.335 1.936 ----- RESID 86 (K): 2.968 0.064 ----- 0.246 0.192 -0.083 RESID 87 (D): 1.443 0.351 ----- -0.680 1.615 -0.365 RESID 88 (D): 1.335 -0.113 ----- 0.272 0.980 -0.075 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 82 Average Difference: -0.010 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 93 Average Difference: -0.045 +/- 0.249 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: 0.952 ppm Count: 87 Average Difference: -0.072 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 81 Average Difference: -0.280 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 82 Average Difference: -0.055 +/- 0.530 ppm