For BMRB entry 25070: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 122.934 -2.869 RESID 1 (M): HA 4.646 4.646 4.547 0.099 RESID 1 (M): C 172.845 172.845 175.573 -2.728 RESID 1 (M): CA 54.639 54.639 53.173 1.466 RESID 1 (M): CB 35.102 35.102 34.585 0.517 RESID 1 (M): H 9.144 9.144 8.323 0.821 RESID 2 (Q): N 120.901 120.901 120.825 0.076 RESID 2 (Q): HA 5.363 5.363 5.541 -0.178 RESID 2 (Q): C 176.031 176.031 175.774 0.257 RESID 2 (Q): CA 54.298 54.298 54.607 -0.309 RESID 2 (Q): CB 30.846 30.846 30.008 0.838 RESID 2 (Q): H 8.374 8.374 8.476 -0.102 RESID 3 (I): N 114.155 114.155 118.092 -3.937 RESID 3 (I): HA 4.155 4.155 4.246 -0.091 RESID 3 (I): C 172.420 172.420 173.650 -1.230 RESID 3 (I): CA 59.485 59.485 59.070 0.415 RESID 3 (I): CB 41.975 41.975 41.077 0.898 RESID 3 (I): H 8.304 8.304 7.942 0.362 RESID 4 (F): N 118.637 118.637 123.029 -4.392 RESID 4 (F): HA 5.491 5.491 4.923 0.568 RESID 4 (F): C 174.783 174.783 174.932 -0.149 RESID 4 (F): CA 55.216 55.216 56.405 -1.189 RESID 4 (F): CB 41.068 41.068 38.610 2.458 RESID 4 (F): H 8.591 8.591 8.543 0.048 RESID 5 (V): N 122.329 122.329 124.773 -2.444 RESID 5 (V): HA 4.687 4.687 4.358 0.329 RESID 5 (V): C 174.507 174.507 174.981 -0.474 RESID 5 (V): CA 60.687 60.687 61.855 -1.168 RESID 5 (V): CB 33.524 33.524 32.148 1.377 RESID 5 (V): H 9.353 9.353 9.080 0.273 RESID 6 (K): N 128.507 128.507 130.224 -1.717 RESID 6 (K): HA 5.447 5.447 5.134 0.313 RESID 6 (K): C 177.564 177.564 176.910 0.654 RESID 6 (K): CA 54.528 54.528 54.914 -0.386 RESID 6 (K): CB 35.446 35.446 35.077 0.369 RESID 6 (K): H 9.143 9.143 8.982 0.161 RESID 7 (T): N 115.899 115.899 118.114 -2.215 RESID 7 (T): HA 5.172 5.172 4.716 0.456 RESID 7 (T): C 177.067 177.067 176.890 0.177 RESID 7 (T): CA 60.535 60.535 62.123 -1.588 RESID 7 (T): CB 70.474 70.474 69.921 0.553 RESID 7 (T): H 8.903 8.903 8.838 0.065 RESID 8 (L): N 119.810 119.810 121.189 -1.379 RESID 8 (L): HA 4.417 4.417 4.183 0.234 RESID 8 (L): C 178.319 178.319 178.049 0.270 RESID 8 (L): CA 56.884 56.884 57.320 -0.436 RESID 8 (L): CB 40.955 40.955 41.255 -0.300 RESID 8 (L): H 9.348 9.348 8.532 0.816 RESID 9 (T): N 104.851 104.851 106.687 -1.836 RESID 9 (T): HA 4.463 4.463 4.318 0.145 RESID 9 (T): C 175.508 175.508 175.703 -0.195 RESID 9 (T): CA 61.082 61.082 61.665 -0.583 RESID 9 (T): CB 68.889 68.889 68.403 0.486 RESID 9 (T): H 7.634 7.634 7.652 -0.018 RESID 10 (G): N 108.799 108.799 110.287 -1.488 RESID 10 (G): C 174.073 174.073 173.620 0.453 RESID 10 (G): CA 45.887 45.887 45.114 0.773 RESID 10 (G): H 7.672 7.672 7.731 -0.059 RESID 11 (K): N 123.011 123.011 121.642 1.369 RESID 11 (K): HA 4.387 4.387 4.570 -0.183 RESID 11 (K): C 175.797 175.797 175.409 0.388 RESID 11 (K): CA 56.519 56.519 55.430 1.089 RESID 11 (K): CB 33.470 33.470 33.929 -0.459 RESID 11 (K): H 7.483 7.483 7.674 -0.191 RESID 12 (T): N 121.542 121.542 120.713 0.829 RESID 12 (T): HA 5.022 5.022 4.522 0.500 RESID 12 (T): C 173.927 173.927 173.665 0.262 RESID 12 (T): CA 62.410 62.410 62.487 -0.077 RESID 12 (T): CB 69.978 69.978 69.858 0.120 RESID 12 (T): H 8.701 8.701 8.528 0.173 RESID 13 (I): N 129.326 129.326 129.444 -0.118 RESID 13 (I): HA 4.410 4.410 4.384 0.026 RESID 13 (I): C 175.089 175.089 174.913 0.176 RESID 13 (I): CA 60.205 60.205 60.164 0.041 RESID 13 (I): CB 40.989 40.989 38.994 1.995 RESID 13 (I): H 9.673 9.673 8.643 1.030 RESID 14 (T): N 122.917 122.917 125.926 -3.009 RESID 14 (T): HA 4.902 4.902 4.912 -0.010 RESID 14 (T): C 173.735 173.735 173.552 0.183 RESID 14 (T): CA 62.295 62.295 62.538 -0.243 RESID 14 (T): CB 69.562 69.562 69.306 0.256 RESID 14 (T): H 8.788 8.788 8.560 0.228 RESID 15 (L): N 125.286 125.286 125.921 -0.635 RESID 15 (L): HA 4.761 4.761 4.706 0.055 RESID 15 (L): C 174.822 174.822 175.655 -0.833 RESID 15 (L): CA 52.774 52.774 52.721 0.053 RESID 15 (L): CB 46.774 46.774 44.600 2.174 RESID 15 (L): H 8.738 8.738 8.230 0.508 RESID 16 (E): N 122.011 122.011 120.648 1.363 RESID 16 (E): HA 4.874 4.874 5.030 -0.156 RESID 16 (E): C 175.895 175.895 175.470 0.425 RESID 16 (E): CA 55.463 55.463 55.783 -0.320 RESID 16 (E): CB 30.423 30.423 29.692 0.731 RESID 16 (E): H 8.193 8.193 8.693 -0.499 RESID 17 (V): N 116.809 116.809 116.705 0.104 RESID 17 (V): HA 4.723 4.723 4.546 0.177 RESID 17 (V): C 173.790 173.790 174.865 -1.075 RESID 17 (V): CA 58.699 58.699 58.953 -0.254 RESID 17 (V): CB 36.531 36.531 35.886 0.645 RESID 17 (V): H 8.812 8.812 8.308 0.504 RESID 18 (E): N 118.350 118.350 120.305 -1.955 RESID 18 (E): HA 4.936 4.936 4.617 0.319 RESID 18 (E): CA 53.469 53.469 53.479 -0.010 RESID 18 (E): CB 31.329 31.329 28.382 2.947 RESID 18 (E): H 8.549 8.549 8.346 0.203 RESID 19 (P): HA 4.083 4.083 4.230 -0.147 RESID 19 (P): C 175.250 175.250 177.440 -2.190 RESID 19 (P): CA 65.476 65.476 65.373 0.103 RESID 19 (P): CB 31.840 31.840 31.951 -0.111 RESID 20 (S): N 103.757 103.757 109.983 -6.226 RESID 20 (S): HA 4.342 4.342 4.456 -0.114 RESID 20 (S): C 174.574 174.574 174.609 -0.035 RESID 20 (S): CA 57.351 57.351 57.444 -0.093 RESID 20 (S): CB 63.368 63.368 62.459 0.909 RESID 20 (S): H 7.071 7.071 8.124 -1.053 RESID 21 (D): N 123.881 123.881 123.000 0.881 RESID 21 (D): HA 4.643 4.643 4.630 0.013 RESID 21 (D): C 176.320 176.320 175.887 0.433 RESID 21 (D): CA 55.976 55.976 55.767 0.208 RESID 21 (D): CB 40.935 40.935 41.749 -0.814 RESID 21 (D): H 8.019 8.019 7.665 0.354 RESID 22 (T): N 109.189 109.189 109.632 -0.443 RESID 22 (T): HA 4.879 4.879 4.518 0.361 RESID 22 (T): C 176.720 176.720 174.461 2.259 RESID 22 (T): CA 59.607 59.607 61.377 -1.770 RESID 22 (T): CB 71.138 71.138 70.776 0.362 RESID 22 (T): H 7.872 7.872 7.949 -0.077 RESID 23 (I): N 121.391 121.391 125.835 -4.444 RESID 23 (I): HA 3.611 3.611 3.855 -0.244 RESID 23 (I): CA 62.184 62.184 63.613 -1.429 RESID 23 (I): CB 34.272 34.272 37.515 -3.243 RESID 23 (I): H 8.581 8.581 8.990 -0.409 RESID 24 (E): HA 3.861 3.861 3.869 -0.008 RESID 24 (E): C 178.944 178.944 178.872 0.072 RESID 24 (E): CA 60.514 60.514 60.055 0.459 RESID 24 (E): CB 28.719 28.719 29.224 -0.506 RESID 25 (N): N 121.433 121.433 117.170 4.263 RESID 25 (N): HA 4.521 4.521 4.535 -0.014 RESID 25 (N): C 178.260 178.260 177.793 0.467 RESID 25 (N): CA 55.941 55.941 56.082 -0.141 RESID 25 (N): CB 38.342 38.342 38.367 -0.025 RESID 25 (N): H 7.920 7.920 8.162 -0.242 RESID 26 (V): N 122.450 122.450 120.206 2.244 RESID 26 (V): HA 3.360 3.360 3.465 -0.105 RESID 26 (V): C 177.758 177.758 177.601 0.157 RESID 26 (V): CA 67.678 67.678 66.668 1.010 RESID 26 (V): CB 30.844 30.844 31.689 -0.845 RESID 26 (V): H 8.129 8.129 7.681 0.448 RESID 27 (K): N 119.093 119.093 118.019 1.074 RESID 27 (K): HA 4.607 4.607 4.053 0.554 RESID 27 (K): C 180.552 180.552 178.649 1.903 RESID 27 (K): CA 59.233 59.233 59.362 -0.129 RESID 27 (K): CB 33.744 33.744 31.831 1.913 RESID 27 (K): H 8.606 8.606 8.112 0.494 RESID 28 (A): N 123.538 123.538 122.024 1.514 RESID 28 (A): HA 4.141 4.141 4.141 -0.000 RESID 28 (A): C 180.203 180.203 179.593 0.610 RESID 28 (A): CA 55.264 55.264 55.034 0.230 RESID 28 (A): CB 17.759 17.759 18.246 -0.487 RESID 28 (A): H 8.018 8.018 7.818 0.200 RESID 29 (K): N 120.634 120.634 117.978 2.656 RESID 29 (K): HA 4.169 4.169 4.145 0.024 RESID 29 (K): C 180.295 180.295 178.715 1.580 RESID 29 (K): CA 59.799 59.799 57.609 2.190 RESID 29 (K): CB 33.413 33.413 31.888 1.525 RESID 29 (K): H 7.970 7.970 7.363 0.607 RESID 30 (I): N 121.554 121.554 120.890 0.664 RESID 30 (I): HA 3.465 3.465 3.674 -0.209 RESID 30 (I): C 178.109 178.109 177.293 0.816 RESID 30 (I): CA 66.240 66.240 65.095 1.145 RESID 30 (I): CB 36.819 36.819 37.547 -0.729 RESID 30 (I): H 8.277 8.277 7.799 0.478 RESID 31 (Q): N 123.668 123.668 119.694 3.974 RESID 31 (Q): HA 3.805 3.805 4.143 -0.338 RESID 31 (Q): C 178.933 178.933 178.056 0.877 RESID 31 (Q): CA 60.057 60.057 58.975 1.082 RESID 31 (Q): CB 27.806 27.806 28.481 -0.675 RESID 31 (Q): H 8.533 8.533 7.755 0.778 RESID 32 (D): N 120.284 120.284 118.109 2.175 RESID 32 (D): HA 4.299 4.299 4.432 -0.133 RESID 32 (D): C 177.413 177.413 177.660 -0.247 RESID 32 (D): CA 57.518 57.518 56.561 0.957 RESID 32 (D): CB 41.119 41.119 40.833 0.286 RESID 32 (D): H 8.183 8.183 7.754 0.429 RESID 33 (K): N 115.735 115.735 119.276 -3.541 RESID 33 (K): HA 4.255 4.255 4.334 -0.079 RESID 33 (K): C 177.920 177.920 178.419 -0.499 RESID 33 (K): CA 58.388 58.388 57.700 0.688 RESID 33 (K): CB 34.010 34.010 32.791 1.219 RESID 33 (K): H 7.519 7.519 7.577 -0.058 RESID 34 (E): N 113.992 113.992 118.201 -4.209 RESID 34 (E): HA 4.545 4.545 4.318 0.227 RESID 34 (E): C 177.854 177.854 177.833 0.021 RESID 34 (E): CA 55.330 55.330 56.669 -1.339 RESID 34 (E): CB 33.286 33.286 30.227 3.059 RESID 34 (E): H 8.664 8.664 7.998 0.666 RESID 35 (G): N 109.282 109.282 108.483 0.799 RESID 35 (G): C 173.957 173.957 173.932 0.025 RESID 35 (G): CA 45.960 45.960 45.119 0.841 RESID 35 (G): H 8.517 8.517 7.827 0.690 RESID 36 (I): N 120.580 120.580 122.559 -1.979 RESID 36 (I): HA 4.359 4.359 4.496 -0.137 RESID 36 (I): CA 57.857 57.857 57.244 0.613 RESID 36 (I): CB 40.555 40.555 39.890 0.665 RESID 36 (I): H 6.130 6.130 7.625 -1.495 RESID 37 (P): HA 4.605 4.605 4.942 -0.337 RESID 37 (P): CA 61.614 61.614 61.534 0.080 RESID 37 (P): CB 31.683 31.683 31.812 -0.129 RESID 38 (P): HA 4.102 4.102 4.583 -0.481 RESID 38 (P): C 178.383 178.383 177.390 0.993 RESID 38 (P): CA 66.064 66.064 64.953 1.111 RESID 38 (P): CB 32.891 32.891 31.867 1.024 RESID 39 (D): N 113.741 113.741 116.953 -3.212 RESID 39 (D): HA 4.358 4.358 4.431 -0.073 RESID 39 (D): C 177.038 177.038 178.049 -1.011 RESID 39 (D): CA 55.686 55.686 57.063 -1.377 RESID 39 (D): CB 39.711 39.711 40.972 -1.261 RESID 39 (D): H 8.538 8.538 8.376 0.162 RESID 40 (Q): N 117.382 117.382 116.736 0.646 RESID 40 (Q): HA 4.436 4.436 4.391 0.045 RESID 40 (Q): C 175.221 175.221 175.345 -0.124 RESID 40 (Q): CA 55.517 55.517 55.929 -0.412 RESID 40 (Q): CB 30.278 30.278 29.441 0.838 RESID 40 (Q): H 7.799 7.799 7.783 0.016 RESID 41 (Q): N 117.867 117.867 116.179 1.688 RESID 41 (Q): HA 4.080 4.080 5.288 -1.208 RESID 41 (Q): C 175.508 175.508 175.694 -0.186 RESID 41 (Q): CA 56.774 56.774 53.813 2.961 RESID 41 (Q): CB 30.787 30.787 31.370 -0.583 RESID 41 (Q): H 7.453 7.453 7.568 -0.115 RESID 42 (R): N 124.860 124.860 121.430 3.430 RESID 42 (R): HA 4.464 4.464 4.629 -0.165 RESID 42 (R): C 174.052 174.052 174.294 -0.242 RESID 42 (R): CA 55.288 55.288 54.667 0.621 RESID 42 (R): CB 32.241 32.241 34.035 -1.794 RESID 42 (R): H 8.706 8.706 8.344 0.362 RESID 43 (L): N 125.126 125.126 126.059 -0.933 RESID 43 (L): HA 5.368 5.368 4.622 0.746 RESID 43 (L): C 175.602 175.602 175.729 -0.127 RESID 43 (L): CA 53.272 53.272 54.479 -1.207 RESID 43 (L): CB 45.274 45.274 42.469 2.805 RESID 43 (L): H 8.926 8.926 8.767 0.159 RESID 44 (I): N 123.154 123.154 124.264 -1.110 RESID 44 (I): HA 5.112 5.112 4.815 0.297 RESID 44 (I): C 175.539 175.539 173.752 1.787 RESID 44 (I): CA 58.541 58.541 60.677 -2.136 RESID 44 (I): CB 41.357 41.357 41.844 -0.487 RESID 44 (I): H 9.229 9.229 8.615 0.614 RESID 45 (F): N 125.993 125.993 127.041 -1.048 RESID 45 (F): HA 4.993 4.993 4.936 0.057 RESID 45 (F): C 173.984 173.984 174.650 -0.666 RESID 45 (F): CA 57.392 57.392 56.297 1.095 RESID 45 (F): CB 44.079 44.079 42.716 1.363 RESID 45 (F): H 8.988 8.988 8.662 0.326 RESID 46 (A): N 131.754 131.754 129.432 2.322 RESID 46 (A): HA 3.676 3.676 3.653 0.023 RESID 46 (A): C 177.431 177.431 177.249 0.182 RESID 46 (A): CA 52.448 52.448 52.922 -0.474 RESID 46 (A): CB 16.765 16.765 16.704 0.061 RESID 46 (A): H 8.777 8.777 8.765 0.012 RESID 47 (G): N 102.476 102.476 102.491 -0.015 RESID 47 (G): C 172.195 172.195 174.398 -2.203 RESID 47 (G): CA 46.215 46.215 44.821 1.394 RESID 47 (G): H 8.496 8.496 8.467 0.029 RESID 48 (K): N 118.026 118.026 122.434 -4.408 RESID 48 (K): HA 4.650 4.650 4.494 0.156 RESID 48 (K): C 174.462 174.462 175.206 -0.744 RESID 48 (K): CA 54.347 54.347 55.171 -0.824 RESID 48 (K): CB 35.224 35.224 33.743 1.481 RESID 48 (K): H 7.838 7.838 7.704 0.134 RESID 49 (Q): N 121.979 121.979 125.163 -3.184 RESID 49 (Q): HA 4.781 4.781 4.429 0.352 RESID 49 (Q): C 175.644 175.644 175.075 0.569 RESID 49 (Q): CA 54.761 54.761 55.664 -0.903 RESID 49 (Q): CB 30.450 30.450 29.713 0.737 RESID 49 (Q): H 8.794 8.794 8.656 0.138 RESID 50 (L): N 126.623 126.623 127.335 -0.712 RESID 50 (L): HA 3.995 3.995 3.823 0.172 RESID 50 (L): C 176.618 176.618 175.624 0.994 RESID 50 (L): CA 54.698 54.698 53.346 1.352 RESID 50 (L): CB 41.067 41.067 41.354 -0.287 RESID 50 (L): H 8.578 8.578 8.375 0.203 RESID 51 (E): N 123.491 123.491 125.058 -1.567 RESID 51 (E): HA 4.498 4.498 4.262 0.236 RESID 51 (E): C 175.448 175.448 177.142 -1.694 RESID 51 (E): CA 55.734 55.734 56.190 -0.456 RESID 51 (E): CB 32.008 32.008 31.351 0.657 RESID 51 (E): H 8.413 8.413 7.844 0.569 RESID 52 (D): N 120.516 120.516 126.123 -5.607 RESID 52 (D): HA 4.338 4.338 4.441 -0.103 RESID 52 (D): CA 56.735 56.735 58.197 -1.462 RESID 52 (D): CB 40.710 40.710 40.440 0.270 RESID 52 (D): H 8.177 8.177 8.791 -0.614 RESID 53 (G): C 174.769 174.769 175.045 -0.276 RESID 53 (G): CA 45.178 45.178 45.600 -0.422 RESID 54 (R): N 119.448 119.448 119.278 0.170 RESID 54 (R): HA 4.691 4.691 4.437 0.254 RESID 54 (R): C 175.346 175.346 175.414 -0.068 RESID 54 (R): CA 54.363 54.363 55.711 -1.348 RESID 54 (R): CB 32.727 32.727 31.372 1.355 RESID 54 (R): H 7.469 7.469 7.467 0.002 RESID 55 (T): N 108.975 108.975 109.553 -0.578 RESID 55 (T): HA 5.214 5.214 4.637 0.577 RESID 55 (T): C 176.503 176.503 175.640 0.863 RESID 55 (T): CA 59.748 59.748 59.978 -0.230 RESID 55 (T): CB 72.442 72.442 71.518 0.924 RESID 55 (T): H 8.861 8.861 7.990 0.871 RESID 56 (L): N 117.898 117.898 121.239 -3.341 RESID 56 (L): HA 4.027 4.027 3.952 0.075 RESID 56 (L): C 180.695 180.695 179.019 1.676 RESID 56 (L): CA 58.627 58.627 58.425 0.202 RESID 56 (L): CB 40.250 40.250 41.698 -1.448 RESID 56 (L): H 8.210 8.210 8.786 -0.576 RESID 57 (S): N 113.360 113.360 113.951 -0.591 RESID 57 (S): HA 4.228 4.228 4.221 0.007 RESID 57 (S): C 178.231 178.231 177.123 1.108 RESID 57 (S): CA 61.123 61.123 61.481 -0.358 RESID 57 (S): CB 62.379 62.379 62.551 -0.172 RESID 57 (S): H 8.346 8.346 8.151 0.195 RESID 58 (D): N 124.637 124.637 122.470 2.167 RESID 58 (D): HA 4.257 4.257 4.305 -0.048 RESID 58 (D): C 177.422 177.422 177.088 0.334 RESID 58 (D): CA 57.406 57.406 56.460 0.946 RESID 58 (D): CB 40.387 40.387 40.602 -0.215 RESID 58 (D): H 7.934 7.934 7.763 0.171 RESID 59 (Y): N 115.716 115.716 118.041 -2.325 RESID 59 (Y): HA 4.630 4.630 4.574 0.056 RESID 59 (Y): C 174.684 174.684 174.871 -0.187 RESID 59 (Y): CA 58.393 58.393 57.697 0.696 RESID 59 (Y): CB 40.033 40.033 38.294 1.738 RESID 59 (Y): H 7.251 7.251 7.623 -0.372 RESID 60 (N): N 115.950 115.950 114.473 1.477 RESID 60 (N): HA 4.335 4.335 4.324 0.011 RESID 60 (N): C 174.293 174.293 173.827 0.466 RESID 60 (N): CA 54.207 54.207 54.327 -0.120 RESID 60 (N): CB 37.415 37.415 37.457 -0.042 RESID 60 (N): H 8.158 8.158 7.738 0.420 RESID 61 (I): N 119.182 119.182 119.653 -0.471 RESID 61 (I): HA 3.345 3.345 3.736 -0.391 RESID 61 (I): C 174.354 174.354 174.987 -0.633 RESID 61 (I): CA 62.785 62.785 60.742 2.043 RESID 61 (I): CB 36.807 36.807 37.720 -0.913 RESID 61 (I): H 7.288 7.288 7.726 -0.438 RESID 62 (Q): N 125.061 125.061 127.420 -2.359 RESID 62 (Q): HA 4.473 4.473 4.585 -0.112 RESID 62 (Q): C 175.499 175.499 174.767 0.732 RESID 62 (Q): CA 53.560 53.560 53.710 -0.150 RESID 62 (Q): CB 31.788 31.788 30.284 1.504 RESID 62 (Q): H 7.639 7.639 8.319 -0.680 RESID 63 (K): N 120.334 120.334 118.522 1.812 RESID 63 (K): HA 3.925 3.925 4.033 -0.108 RESID 63 (K): C 176.002 176.002 176.609 -0.607 RESID 63 (K): CA 58.170 58.170 57.644 0.526 RESID 63 (K): CB 32.554 32.554 32.049 0.505 RESID 63 (K): H 8.435 8.435 8.358 0.077 RESID 64 (E): N 115.237 115.237 117.927 -2.690 RESID 64 (E): HA 3.320 3.320 3.848 -0.528 RESID 64 (E): C 175.195 175.195 175.821 -0.626 RESID 64 (E): CA 58.469 58.469 57.479 0.990 RESID 64 (E): CB 26.047 26.047 28.183 -2.135 RESID 64 (E): H 9.287 9.287 8.692 0.595 RESID 65 (S): N 115.316 115.316 115.121 0.195 RESID 65 (S): HA 4.580 4.580 4.686 -0.106 RESID 65 (S): C 171.967 171.967 174.266 -2.299 RESID 65 (S): CA 61.101 61.101 59.328 1.774 RESID 65 (S): CB 64.915 64.915 63.985 0.930 RESID 65 (S): H 7.759 7.759 7.573 0.186 RESID 66 (T): N 117.579 117.579 120.361 -2.782 RESID 66 (T): HA 5.248 5.248 5.542 -0.294 RESID 66 (T): C 173.440 173.440 174.629 -1.189 RESID 66 (T): CA 62.453 62.453 62.064 0.389 RESID 66 (T): CB 70.381 70.381 69.555 0.826 RESID 66 (T): H 8.676 8.676 8.572 0.104 RESID 67 (L): N 127.831 127.831 122.255 5.576 RESID 67 (L): HA 4.984 4.984 5.231 -0.247 RESID 67 (L): C 175.134 175.134 175.143 -0.009 RESID 67 (L): CA 53.969 53.969 52.793 1.176 RESID 67 (L): CB 44.366 44.366 45.006 -0.640 RESID 67 (L): H 9.337 9.337 8.822 0.515 RESID 68 (H): N 119.168 119.168 117.256 1.912 RESID 68 (H): HA 5.332 5.332 5.729 -0.397 RESID 68 (H): CA 56.481 56.481 54.242 2.239 RESID 68 (H): CB 32.569 32.569 32.706 -0.137 RESID 68 (H): H 9.125 9.125 8.473 0.652 RESID 69 (L): N 124.015 124.015 123.365 0.650 RESID 69 (L): HA 5.091 5.091 5.292 -0.201 RESID 69 (L): C 174.275 174.275 174.407 -0.132 RESID 69 (L): CA 53.534 53.534 53.057 0.477 RESID 69 (L): CB 44.574 44.574 45.179 -0.605 RESID 69 (L): H 8.516 8.516 8.594 -0.078 RESID 70 (V): N 129.337 129.337 127.033 2.304 RESID 70 (V): HA 4.118 4.118 4.319 -0.201 RESID 70 (V): C 173.580 173.580 175.003 -1.423 RESID 70 (V): CA 61.357 61.357 61.291 0.066 RESID 70 (V): CB 34.702 34.702 32.168 2.534 RESID 70 (V): H 9.221 9.221 8.769 0.452 RESID 71 (L): N 126.166 126.166 128.647 -2.481 RESID 71 (L): HA 5.112 5.112 4.595 0.517 RESID 71 (L): C 177.924 177.924 177.130 0.794 RESID 71 (L): CA 53.799 53.799 55.680 -1.881 RESID 71 (L): CB 42.032 42.032 42.581 -0.549 RESID 71 (L): H 8.465 8.465 8.598 -0.133 RESID 72 (R): N 124.879 124.879 121.573 3.306 RESID 72 (R): HA 4.315 4.315 4.570 -0.255 RESID 72 (R): C 175.200 175.200 176.423 -1.223 RESID 72 (R): CA 56.108 56.108 55.943 0.165 RESID 72 (R): CB 31.412 31.412 31.993 -0.581 RESID 72 (R): H 8.975 8.975 8.803 0.172 RESID 73 (L): N 123.827 123.827 117.929 5.898 RESID 73 (L): HA 4.360 4.360 3.990 0.370 RESID 73 (L): C 177.545 177.545 177.434 0.111 RESID 73 (L): CA 54.862 54.862 55.878 -1.016 RESID 73 (L): CB 42.349 42.349 39.800 2.549 RESID 73 (L): H 8.168 8.168 8.125 0.043 RESID 74 (R): N 122.614 122.614 120.173 2.441 RESID 74 (R): HA 4.256 4.256 4.158 0.098 RESID 74 (R): C 176.848 176.848 177.516 -0.668 RESID 74 (R): CA 56.534 56.534 57.627 -1.093 RESID 74 (R): CB 30.710 30.710 29.796 0.914 RESID 74 (R): H 8.502 8.502 8.014 0.488 RESID 75 (G): N 111.362 111.362 105.836 5.526 RESID 75 (G): C 173.625 173.625 174.228 -0.603 RESID 75 (G): CA 45.276 45.276 45.032 0.244 RESID 75 (G): H 8.506 8.506 8.290 0.216 N HA C CA CB H RESID 2 (Q): 0.076 -0.178 0.257 -0.309 0.838 -0.102 RESID 3 (I): -3.937 -0.091 -1.230 0.415 0.898 0.362 RESID 4 (F): -4.392 0.568 -0.149 -1.189 2.458 0.048 RESID 5 (V): -2.444 0.329 -0.474 -1.168 1.377 0.273 RESID 6 (K): -1.717 0.313 0.654 -0.386 0.369 0.161 RESID 7 (T): -2.215 0.456 0.177 -1.588 0.553 0.065 RESID 8 (L): -1.379 0.234 0.270 -0.436 -0.300 0.816 RESID 9 (T): -1.836 0.145 -0.195 -0.583 0.486 -0.018 RESID 10 (G): -1.488 ----- 0.453 0.773 ----- -0.059 RESID 11 (K): 1.369 -0.183 0.388 1.089 -0.459 -0.191 RESID 12 (T): 0.829 0.500 0.262 -0.077 0.120 0.173 RESID 13 (I): -0.118 0.026 0.176 0.041 1.995 1.030 RESID 14 (T): -3.009 -0.010 0.183 -0.243 0.256 0.228 RESID 15 (L): -0.635 0.055 -0.833 0.053 2.174 0.508 RESID 16 (E): 1.363 -0.156 0.425 -0.320 0.731 -0.499 RESID 17 (V): 0.104 0.177 -1.075 -0.254 0.645 0.504 RESID 18 (E): -1.955 0.319 ----- -0.010 2.947 0.203 RESID 19 (P): ----- -0.147 -2.190 0.103 -0.111 ----- RESID 20 (S): -6.226 -0.114 -0.035 -0.093 0.909 -1.053 RESID 21 (D): 0.881 0.013 0.433 0.208 -0.814 0.354 RESID 22 (T): -0.443 0.361 2.259 -1.770 0.362 -0.077 RESID 23 (I): -4.444 -0.244 ----- -1.429 -3.243 -0.409 RESID 24 (E): ----- -0.008 0.072 0.459 -0.506 ----- RESID 25 (N): 4.263 -0.014 0.467 -0.141 -0.025 -0.242 RESID 26 (V): 2.244 -0.105 0.157 1.010 -0.845 0.448 RESID 27 (K): 1.074 0.554 1.903 -0.129 1.913 0.494 RESID 28 (A): 1.514 -0.000 0.610 0.230 -0.487 0.200 RESID 29 (K): 2.656 0.024 1.580 2.190 1.525 0.607 RESID 30 (I): 0.664 -0.209 0.816 1.145 -0.729 0.478 RESID 31 (Q): 3.974 -0.338 0.877 1.082 -0.675 0.778 RESID 32 (D): 2.175 -0.133 -0.247 0.957 0.286 0.429 RESID 33 (K): -3.541 -0.079 -0.499 0.688 1.219 -0.058 RESID 34 (E): -4.209 0.227 0.021 -1.339 3.059 0.666 RESID 35 (G): 0.799 ----- 0.025 0.841 ----- 0.690 RESID 36 (I): -1.979 -0.137 ----- 0.613 0.665 -1.495 RESID 37 (P): ----- -0.337 ----- 0.080 -0.129 ----- RESID 38 (P): ----- -0.481 0.993 1.111 1.024 ----- RESID 39 (D): -3.212 -0.073 -1.011 -1.377 -1.261 0.162 RESID 40 (Q): 0.646 0.045 -0.124 -0.412 0.838 0.016 RESID 41 (Q): 1.688 -1.208 -0.186 2.961 -0.583 -0.115 RESID 42 (R): 3.430 -0.165 -0.242 0.621 -1.794 0.362 RESID 43 (L): -0.933 0.746 -0.127 -1.207 2.805 0.159 RESID 44 (I): -1.110 0.297 1.787 -2.136 -0.487 0.614 RESID 45 (F): -1.048 0.057 -0.666 1.095 1.363 0.326 RESID 46 (A): 2.322 0.023 0.182 -0.474 0.061 0.012 RESID 47 (G): -0.015 ----- -2.203 1.394 ----- 0.029 RESID 48 (K): -4.408 0.156 -0.744 -0.824 1.481 0.134 RESID 49 (Q): -3.184 0.352 0.569 -0.903 0.737 0.138 RESID 50 (L): -0.712 0.172 0.994 1.352 -0.287 0.203 RESID 51 (E): -1.567 0.236 -1.694 -0.456 0.657 0.569 RESID 52 (D): -5.607 -0.103 ----- -1.462 0.270 -0.614 RESID 53 (G): ----- ----- -0.276 -0.422 ----- ----- RESID 54 (R): 0.170 0.254 -0.068 -1.348 1.355 0.002 RESID 55 (T): -0.578 0.577 0.863 -0.230 0.924 0.871 RESID 56 (L): -3.341 0.075 1.676 0.202 -1.448 -0.576 RESID 57 (S): -0.591 0.007 1.108 -0.358 -0.172 0.195 RESID 58 (D): 2.167 -0.048 0.334 0.946 -0.215 0.171 RESID 59 (Y): -2.325 0.056 -0.187 0.696 1.738 -0.372 RESID 60 (N): 1.477 0.011 0.466 -0.120 -0.042 0.420 RESID 61 (I): -0.471 -0.391 -0.633 2.043 -0.913 -0.438 RESID 62 (Q): -2.359 -0.112 0.732 -0.150 1.504 -0.680 RESID 63 (K): 1.812 -0.108 -0.607 0.526 0.505 0.077 RESID 64 (E): -2.690 -0.528 -0.626 0.990 -2.135 0.595 RESID 65 (S): 0.195 -0.106 -2.299 1.774 0.930 0.186 RESID 66 (T): -2.782 -0.294 -1.189 0.389 0.826 0.104 RESID 67 (L): 5.576 -0.247 -0.009 1.176 -0.640 0.515 RESID 68 (H): 1.912 -0.397 ----- 2.239 -0.137 0.652 RESID 69 (L): 0.650 -0.201 -0.132 0.477 -0.605 -0.078 RESID 70 (V): 2.304 -0.201 -1.423 0.066 2.534 0.452 RESID 71 (L): -2.481 0.517 0.794 -1.881 -0.549 -0.133 RESID 72 (R): 3.306 -0.255 -1.223 0.165 -0.581 0.172 RESID 73 (L): 5.898 0.370 0.111 -1.016 2.549 0.043 RESID 74 (R): 2.441 0.098 -0.668 -1.093 0.914 0.488 RESID 75 (G): 5.526 ----- -0.603 0.244 ----- 0.216 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 70 Average Difference: 0.325 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 80 Average Difference: -0.041 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 69 Average Difference: 0.051 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 75 Average Difference: -0.088 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 70 Average Difference: -0.416 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 70 Average Difference: -0.157 +/- 0.443 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 120.461 -0.396 RESID 1 (M): HA 4.646 4.646 4.721 -0.075 RESID 1 (M): C 172.845 172.845 175.334 -2.489 RESID 1 (M): CA 54.639 54.639 53.587 1.052 RESID 1 (M): CB 35.102 35.102 35.317 -0.215 RESID 1 (M): H 9.144 9.144 8.526 0.618 RESID 2 (Q): N 120.901 120.901 120.619 0.282 RESID 2 (Q): HA 5.363 5.363 5.442 -0.079 RESID 2 (Q): C 176.031 176.031 175.856 0.175 RESID 2 (Q): CA 54.298 54.298 54.698 -0.400 RESID 2 (Q): CB 30.846 30.846 29.920 0.926 RESID 2 (Q): H 8.374 8.374 8.516 -0.142 RESID 3 (I): N 114.155 114.155 118.476 -4.321 RESID 3 (I): HA 4.155 4.155 4.237 -0.082 RESID 3 (I): C 172.420 172.420 173.047 -0.627 RESID 3 (I): CA 59.485 59.485 59.031 0.454 RESID 3 (I): CB 41.975 41.975 40.931 1.044 RESID 3 (I): H 8.304 8.304 8.002 0.302 RESID 4 (F): N 118.637 118.637 120.428 -1.791 RESID 4 (F): HA 5.491 5.491 5.128 0.363 RESID 4 (F): C 174.783 174.783 175.395 -0.612 RESID 4 (F): CA 55.216 55.216 56.022 -0.806 RESID 4 (F): CB 41.068 41.068 40.084 0.984 RESID 4 (F): H 8.591 8.591 8.147 0.444 RESID 5 (V): N 122.329 122.329 125.274 -2.945 RESID 5 (V): HA 4.687 4.687 4.485 0.202 RESID 5 (V): C 174.507 174.507 174.381 0.126 RESID 5 (V): CA 60.687 60.687 61.604 -0.917 RESID 5 (V): CB 33.524 33.524 33.767 -0.243 RESID 5 (V): H 9.353 9.353 9.158 0.195 RESID 6 (K): N 128.507 128.507 129.786 -1.279 RESID 6 (K): HA 5.447 5.447 5.303 0.144 RESID 6 (K): C 177.564 177.564 176.505 1.059 RESID 6 (K): CA 54.528 54.528 53.901 0.627 RESID 6 (K): CB 35.446 35.446 34.432 1.014 RESID 6 (K): H 9.143 9.143 9.060 0.083 RESID 7 (T): N 115.899 115.899 117.955 -2.056 RESID 7 (T): HA 5.172 5.172 4.773 0.399 RESID 7 (T): C 177.067 177.067 176.593 0.474 RESID 7 (T): CA 60.535 60.535 61.595 -1.060 RESID 7 (T): CB 70.474 70.474 69.863 0.611 RESID 7 (T): H 8.903 8.903 8.642 0.261 RESID 8 (L): N 119.810 119.810 121.527 -1.717 RESID 8 (L): HA 4.417 4.417 4.218 0.199 RESID 8 (L): C 178.319 178.319 178.381 -0.062 RESID 8 (L): CA 56.884 56.884 57.429 -0.545 RESID 8 (L): CB 40.955 40.955 41.398 -0.443 RESID 8 (L): H 9.348 9.348 8.587 0.761 RESID 9 (T): N 104.851 104.851 106.856 -2.005 RESID 9 (T): HA 4.463 4.463 4.265 0.198 RESID 9 (T): C 175.508 175.508 175.753 -0.245 RESID 9 (T): CA 61.082 61.082 62.201 -1.119 RESID 9 (T): CB 68.889 68.889 68.761 0.128 RESID 9 (T): H 7.634 7.634 7.685 -0.051 RESID 10 (G): N 108.799 108.799 110.018 -1.219 RESID 10 (G): C 174.073 174.073 173.160 0.913 RESID 10 (G): CA 45.887 45.887 44.906 0.981 RESID 10 (G): H 7.672 7.672 7.788 -0.116 RESID 11 (K): N 123.011 123.011 121.159 1.852 RESID 11 (K): HA 4.387 4.387 4.466 -0.079 RESID 11 (K): C 175.797 175.797 175.139 0.658 RESID 11 (K): CA 56.519 56.519 55.710 0.809 RESID 11 (K): CB 33.470 33.470 33.954 -0.484 RESID 11 (K): H 7.483 7.483 7.590 -0.107 RESID 12 (T): N 121.542 121.542 118.093 3.449 RESID 12 (T): HA 5.022 5.022 4.982 0.040 RESID 12 (T): C 173.927 173.927 174.314 -0.387 RESID 12 (T): CA 62.410 62.410 61.942 0.468 RESID 12 (T): CB 69.978 69.978 70.523 -0.545 RESID 12 (T): H 8.701 8.701 8.295 0.406 RESID 13 (I): N 129.326 129.326 127.748 1.578 RESID 13 (I): HA 4.410 4.410 4.440 -0.030 RESID 13 (I): C 175.089 175.089 174.810 0.279 RESID 13 (I): CA 60.205 60.205 60.519 -0.314 RESID 13 (I): CB 40.989 40.989 41.247 -0.258 RESID 13 (I): H 9.673 9.673 9.069 0.604 RESID 14 (T): N 122.917 122.917 125.412 -2.495 RESID 14 (T): HA 4.902 4.902 5.031 -0.129 RESID 14 (T): C 173.735 173.735 173.465 0.270 RESID 14 (T): CA 62.295 62.295 62.121 0.174 RESID 14 (T): CB 69.562 69.562 69.543 0.019 RESID 14 (T): H 8.788 8.788 8.419 0.369 RESID 15 (L): N 125.286 125.286 125.916 -0.630 RESID 15 (L): HA 4.761 4.761 4.697 0.064 RESID 15 (L): C 174.822 174.822 175.548 -0.726 RESID 15 (L): CA 52.774 52.774 52.726 0.048 RESID 15 (L): CB 46.774 46.774 44.368 2.406 RESID 15 (L): H 8.738 8.738 8.092 0.646 RESID 16 (E): N 122.011 122.011 121.217 0.794 RESID 16 (E): HA 4.874 4.874 5.165 -0.291 RESID 16 (E): C 175.895 175.895 175.355 0.540 RESID 16 (E): CA 55.463 55.463 55.405 0.058 RESID 16 (E): CB 30.423 30.423 29.398 1.024 RESID 16 (E): H 8.193 8.193 8.573 -0.380 RESID 17 (V): N 116.809 116.809 116.981 -0.172 RESID 17 (V): HA 4.723 4.723 4.641 0.082 RESID 17 (V): C 173.790 173.790 174.197 -0.407 RESID 17 (V): CA 58.699 58.699 58.940 -0.241 RESID 17 (V): CB 36.531 36.531 34.992 1.539 RESID 17 (V): H 8.812 8.812 8.259 0.553 RESID 18 (E): N 118.350 118.350 119.896 -1.546 RESID 18 (E): HA 4.936 4.936 4.682 0.254 RESID 18 (E): CA 53.469 53.469 53.580 -0.111 RESID 18 (E): CB 31.329 31.329 29.402 1.927 RESID 18 (E): H 8.549 8.549 8.432 0.117 RESID 19 (P): HA 4.083 4.083 4.253 -0.170 RESID 19 (P): C 175.250 175.250 177.652 -2.402 RESID 19 (P): CA 65.476 65.476 65.371 0.105 RESID 19 (P): CB 31.840 31.840 32.075 -0.235 RESID 20 (S): N 103.757 103.757 111.226 -7.469 RESID 20 (S): HA 4.342 4.342 4.431 -0.089 RESID 20 (S): C 174.574 174.574 174.836 -0.262 RESID 20 (S): CA 57.351 57.351 57.458 -0.107 RESID 20 (S): CB 63.368 63.368 62.340 1.028 RESID 20 (S): H 7.071 7.071 8.163 -1.092 RESID 21 (D): N 123.881 123.881 122.635 1.246 RESID 21 (D): HA 4.643 4.643 4.526 0.117 RESID 21 (D): C 176.320 176.320 176.027 0.293 RESID 21 (D): CA 55.976 55.976 56.192 -0.216 RESID 21 (D): CB 40.935 40.935 41.868 -0.933 RESID 21 (D): H 8.019 8.019 7.518 0.501 RESID 22 (T): N 109.189 109.189 110.133 -0.944 RESID 22 (T): HA 4.879 4.879 4.449 0.430 RESID 22 (T): C 176.720 176.720 174.033 2.687 RESID 22 (T): CA 59.607 59.607 61.098 -1.491 RESID 22 (T): CB 71.138 71.138 70.209 0.929 RESID 22 (T): H 7.872 7.872 7.862 0.010 RESID 23 (I): N 121.391 121.391 125.836 -4.445 RESID 23 (I): HA 3.611 3.611 3.831 -0.220 RESID 23 (I): CA 62.184 62.184 63.584 -1.399 RESID 23 (I): CB 34.272 34.272 36.892 -2.620 RESID 23 (I): H 8.581 8.581 9.027 -0.446 RESID 24 (E): HA 3.861 3.861 3.915 -0.054 RESID 24 (E): C 178.944 178.944 178.734 0.210 RESID 24 (E): CA 60.514 60.514 59.932 0.582 RESID 24 (E): CB 28.719 28.719 29.346 -0.627 RESID 25 (N): N 121.433 121.433 117.710 3.723 RESID 25 (N): HA 4.521 4.521 4.605 -0.084 RESID 25 (N): C 178.260 178.260 177.961 0.299 RESID 25 (N): CA 55.941 55.941 55.742 0.200 RESID 25 (N): CB 38.342 38.342 38.816 -0.475 RESID 25 (N): H 7.920 7.920 7.580 0.340 RESID 26 (V): N 122.450 122.450 120.452 1.998 RESID 26 (V): HA 3.360 3.360 3.473 -0.113 RESID 26 (V): C 177.758 177.758 177.454 0.304 RESID 26 (V): CA 67.678 67.678 66.773 0.905 RESID 26 (V): CB 30.844 30.844 31.691 -0.847 RESID 26 (V): H 8.129 8.129 8.079 0.050 RESID 27 (K): N 119.093 119.093 118.320 0.773 RESID 27 (K): HA 4.607 4.607 4.313 0.294 RESID 27 (K): C 180.552 180.552 178.485 2.067 RESID 27 (K): CA 59.233 59.233 58.984 0.249 RESID 27 (K): CB 33.744 33.744 32.009 1.735 RESID 27 (K): H 8.606 8.606 8.234 0.372 RESID 28 (A): N 123.538 123.538 122.653 0.885 RESID 28 (A): HA 4.141 4.141 4.031 0.110 RESID 28 (A): C 180.203 180.203 179.576 0.627 RESID 28 (A): CA 55.264 55.264 54.986 0.278 RESID 28 (A): CB 17.759 17.759 18.293 -0.534 RESID 28 (A): H 8.018 8.018 7.599 0.419 RESID 29 (K): N 120.634 120.634 118.728 1.906 RESID 29 (K): HA 4.169 4.169 4.068 0.101 RESID 29 (K): C 180.295 180.295 178.899 1.396 RESID 29 (K): CA 59.799 59.799 58.043 1.756 RESID 29 (K): CB 33.413 33.413 31.903 1.510 RESID 29 (K): H 7.970 7.970 7.624 0.346 RESID 30 (I): N 121.554 121.554 120.733 0.821 RESID 30 (I): HA 3.465 3.465 3.636 -0.171 RESID 30 (I): C 178.109 178.109 177.768 0.341 RESID 30 (I): CA 66.240 66.240 65.182 1.058 RESID 30 (I): CB 36.819 36.819 37.753 -0.934 RESID 30 (I): H 8.277 8.277 7.816 0.461 RESID 31 (Q): N 123.668 123.668 119.258 4.410 RESID 31 (Q): HA 3.805 3.805 4.149 -0.344 RESID 31 (Q): C 178.933 178.933 178.221 0.712 RESID 31 (Q): CA 60.057 60.057 58.889 1.168 RESID 31 (Q): CB 27.806 27.806 28.471 -0.665 RESID 31 (Q): H 8.533 8.533 7.740 0.793 RESID 32 (D): N 120.284 120.284 118.715 1.569 RESID 32 (D): HA 4.299 4.299 4.427 -0.128 RESID 32 (D): C 177.413 177.413 177.831 -0.418 RESID 32 (D): CA 57.518 57.518 56.690 0.828 RESID 32 (D): CB 41.119 41.119 40.856 0.263 RESID 32 (D): H 8.183 8.183 7.764 0.419 RESID 33 (K): N 115.735 115.735 119.283 -3.548 RESID 33 (K): HA 4.255 4.255 4.309 -0.054 RESID 33 (K): C 177.920 177.920 178.494 -0.574 RESID 33 (K): CA 58.388 58.388 57.811 0.577 RESID 33 (K): CB 34.010 34.010 32.711 1.299 RESID 33 (K): H 7.519 7.519 7.684 -0.165 RESID 34 (E): N 113.992 113.992 117.940 -3.948 RESID 34 (E): HA 4.545 4.545 4.332 0.213 RESID 34 (E): C 177.854 177.854 177.838 0.016 RESID 34 (E): CA 55.330 55.330 56.620 -1.290 RESID 34 (E): CB 33.286 33.286 30.399 2.887 RESID 34 (E): H 8.664 8.664 8.007 0.657 RESID 35 (G): N 109.282 109.282 108.848 0.434 RESID 35 (G): C 173.957 173.957 173.924 0.033 RESID 35 (G): CA 45.960 45.960 45.147 0.813 RESID 35 (G): H 8.517 8.517 7.836 0.681 RESID 36 (I): N 120.580 120.580 122.541 -1.961 RESID 36 (I): HA 4.359 4.359 4.529 -0.170 RESID 36 (I): CA 57.857 57.857 57.130 0.727 RESID 36 (I): CB 40.555 40.555 39.554 1.001 RESID 36 (I): H 6.130 6.130 7.512 -1.382 RESID 37 (P): HA 4.605 4.605 4.948 -0.343 RESID 37 (P): CA 61.614 61.614 61.614 0.000 RESID 37 (P): CB 31.683 31.683 31.772 -0.089 RESID 38 (P): HA 4.102 4.102 4.231 -0.129 RESID 38 (P): C 178.383 178.383 177.653 0.730 RESID 38 (P): CA 66.064 66.064 65.471 0.593 RESID 38 (P): CB 32.891 32.891 31.911 0.980 RESID 39 (D): N 113.741 113.741 115.981 -2.240 RESID 39 (D): HA 4.358 4.358 4.440 -0.082 RESID 39 (D): C 177.038 177.038 177.880 -0.842 RESID 39 (D): CA 55.686 55.686 56.774 -1.088 RESID 39 (D): CB 39.711 39.711 40.981 -1.270 RESID 39 (D): H 8.538 8.538 8.350 0.188 RESID 40 (Q): N 117.382 117.382 116.865 0.517 RESID 40 (Q): HA 4.436 4.436 4.414 0.022 RESID 40 (Q): C 175.221 175.221 175.772 -0.551 RESID 40 (Q): CA 55.517 55.517 56.180 -0.663 RESID 40 (Q): CB 30.278 30.278 29.773 0.506 RESID 40 (Q): H 7.799 7.799 7.822 -0.023 RESID 41 (Q): N 117.867 117.867 118.144 -0.277 RESID 41 (Q): HA 4.080 4.080 5.072 -0.992 RESID 41 (Q): C 175.508 175.508 176.024 -0.516 RESID 41 (Q): CA 56.774 56.774 54.516 2.259 RESID 41 (Q): CB 30.787 30.787 29.774 1.013 RESID 41 (Q): H 7.453 7.453 7.766 -0.313 RESID 42 (R): N 124.860 124.860 122.833 2.027 RESID 42 (R): HA 4.464 4.464 4.573 -0.109 RESID 42 (R): C 174.052 174.052 174.496 -0.444 RESID 42 (R): CA 55.288 55.288 54.776 0.512 RESID 42 (R): CB 32.241 32.241 33.606 -1.365 RESID 42 (R): H 8.706 8.706 8.348 0.358 RESID 43 (L): N 125.126 125.126 126.551 -1.425 RESID 43 (L): HA 5.368 5.368 4.684 0.684 RESID 43 (L): C 175.602 175.602 175.529 0.073 RESID 43 (L): CA 53.272 53.272 54.187 -0.915 RESID 43 (L): CB 45.274 45.274 42.584 2.690 RESID 43 (L): H 8.926 8.926 8.334 0.592 RESID 44 (I): N 123.154 123.154 124.003 -0.849 RESID 44 (I): HA 5.112 5.112 4.819 0.293 RESID 44 (I): C 175.539 175.539 173.756 1.783 RESID 44 (I): CA 58.541 58.541 60.640 -2.099 RESID 44 (I): CB 41.357 41.357 41.858 -0.501 RESID 44 (I): H 9.229 9.229 8.802 0.427 RESID 45 (F): N 125.993 125.993 126.881 -0.888 RESID 45 (F): HA 4.993 4.993 5.061 -0.068 RESID 45 (F): C 173.984 173.984 174.478 -0.494 RESID 45 (F): CA 57.392 57.392 56.578 0.814 RESID 45 (F): CB 44.079 44.079 42.803 1.276 RESID 45 (F): H 8.988 8.988 8.701 0.287 RESID 46 (A): N 131.754 131.754 129.335 2.419 RESID 46 (A): HA 3.676 3.676 3.784 -0.108 RESID 46 (A): C 177.431 177.431 177.202 0.229 RESID 46 (A): CA 52.448 52.448 53.011 -0.563 RESID 46 (A): CB 16.765 16.765 17.109 -0.344 RESID 46 (A): H 8.777 8.777 8.797 -0.020 RESID 47 (G): N 102.476 102.476 103.137 -0.661 RESID 47 (G): C 172.195 172.195 174.389 -2.194 RESID 47 (G): CA 46.215 46.215 44.881 1.334 RESID 47 (G): H 8.496 8.496 8.444 0.052 RESID 48 (K): N 118.026 118.026 122.827 -4.801 RESID 48 (K): HA 4.650 4.650 4.445 0.205 RESID 48 (K): C 174.462 174.462 175.452 -0.990 RESID 48 (K): CA 54.347 54.347 55.561 -1.214 RESID 48 (K): CB 35.224 35.224 33.569 1.655 RESID 48 (K): H 7.838 7.838 7.670 0.168 RESID 49 (Q): N 121.979 121.979 124.394 -2.415 RESID 49 (Q): HA 4.781 4.781 4.637 0.144 RESID 49 (Q): C 175.644 175.644 175.371 0.273 RESID 49 (Q): CA 54.761 54.761 55.042 -0.281 RESID 49 (Q): CB 30.450 30.450 29.680 0.770 RESID 49 (Q): H 8.794 8.794 8.648 0.146 RESID 50 (L): N 126.623 126.623 127.684 -1.061 RESID 50 (L): HA 3.995 3.995 3.765 0.230 RESID 50 (L): C 176.618 176.618 175.644 0.974 RESID 50 (L): CA 54.698 54.698 53.626 1.072 RESID 50 (L): CB 41.067 41.067 41.245 -0.178 RESID 50 (L): H 8.578 8.578 8.460 0.118 RESID 51 (E): N 123.491 123.491 125.131 -1.640 RESID 51 (E): HA 4.498 4.498 4.307 0.191 RESID 51 (E): C 175.448 175.448 177.328 -1.880 RESID 51 (E): CA 55.734 55.734 55.732 0.002 RESID 51 (E): CB 32.008 32.008 31.486 0.522 RESID 51 (E): H 8.413 8.413 8.270 0.143 RESID 52 (D): N 120.516 120.516 125.700 -5.184 RESID 52 (D): HA 4.338 4.338 4.484 -0.146 RESID 52 (D): CA 56.735 56.735 56.973 -0.238 RESID 52 (D): CB 40.710 40.710 40.235 0.475 RESID 52 (D): H 8.177 8.177 8.758 -0.581 RESID 53 (G): C 174.769 174.769 174.812 -0.043 RESID 53 (G): CA 45.178 45.178 45.333 -0.155 RESID 54 (R): N 119.448 119.448 119.201 0.247 RESID 54 (R): HA 4.691 4.691 4.486 0.205 RESID 54 (R): C 175.346 175.346 175.505 -0.159 RESID 54 (R): CA 54.363 54.363 55.500 -1.137 RESID 54 (R): CB 32.727 32.727 31.638 1.089 RESID 54 (R): H 7.469 7.469 7.455 0.014 RESID 55 (T): N 108.975 108.975 109.943 -0.968 RESID 55 (T): HA 5.214 5.214 4.649 0.565 RESID 55 (T): C 176.503 176.503 175.869 0.634 RESID 55 (T): CA 59.748 59.748 59.572 0.177 RESID 55 (T): CB 72.442 72.442 71.466 0.976 RESID 55 (T): H 8.861 8.861 7.940 0.921 RESID 56 (L): N 117.898 117.898 121.002 -3.104 RESID 56 (L): HA 4.027 4.027 3.964 0.063 RESID 56 (L): C 180.695 180.695 179.077 1.618 RESID 56 (L): CA 58.627 58.627 58.529 0.098 RESID 56 (L): CB 40.250 40.250 41.821 -1.571 RESID 56 (L): H 8.210 8.210 8.816 -0.606 RESID 57 (S): N 113.360 113.360 113.096 0.264 RESID 57 (S): HA 4.228 4.228 4.239 -0.011 RESID 57 (S): C 178.231 178.231 176.473 1.758 RESID 57 (S): CA 61.123 61.123 61.084 0.039 RESID 57 (S): CB 62.379 62.379 62.458 -0.079 RESID 57 (S): H 8.346 8.346 8.049 0.297 RESID 58 (D): N 124.637 124.637 121.692 2.945 RESID 58 (D): HA 4.257 4.257 4.302 -0.045 RESID 58 (D): C 177.422 177.422 177.149 0.273 RESID 58 (D): CA 57.406 57.406 56.293 1.113 RESID 58 (D): CB 40.387 40.387 40.685 -0.298 RESID 58 (D): H 7.934 7.934 7.616 0.318 RESID 59 (Y): N 115.716 115.716 117.606 -1.890 RESID 59 (Y): HA 4.630 4.630 4.560 0.070 RESID 59 (Y): C 174.684 174.684 175.160 -0.476 RESID 59 (Y): CA 58.393 58.393 57.881 0.512 RESID 59 (Y): CB 40.033 40.033 38.198 1.835 RESID 59 (Y): H 7.251 7.251 7.639 -0.388 RESID 60 (N): N 115.950 115.950 113.748 2.202 RESID 60 (N): HA 4.335 4.335 4.316 0.019 RESID 60 (N): C 174.293 174.293 174.194 0.099 RESID 60 (N): CA 54.207 54.207 54.461 -0.254 RESID 60 (N): CB 37.415 37.415 37.642 -0.227 RESID 60 (N): H 8.158 8.158 7.726 0.432 RESID 61 (I): N 119.182 119.182 120.505 -1.323 RESID 61 (I): HA 3.345 3.345 3.626 -0.281 RESID 61 (I): C 174.354 174.354 175.116 -0.762 RESID 61 (I): CA 62.785 62.785 61.786 0.999 RESID 61 (I): CB 36.807 36.807 37.309 -0.502 RESID 61 (I): H 7.288 7.288 7.723 -0.435 RESID 62 (Q): N 125.061 125.061 127.354 -2.293 RESID 62 (Q): HA 4.473 4.473 4.626 -0.153 RESID 62 (Q): C 175.499 175.499 174.725 0.774 RESID 62 (Q): CA 53.560 53.560 53.593 -0.033 RESID 62 (Q): CB 31.788 31.788 30.584 1.204 RESID 62 (Q): H 7.639 7.639 8.217 -0.578 RESID 63 (K): N 120.334 120.334 118.043 2.291 RESID 63 (K): HA 3.925 3.925 4.032 -0.106 RESID 63 (K): C 176.002 176.002 176.937 -0.935 RESID 63 (K): CA 58.170 58.170 57.848 0.322 RESID 63 (K): CB 32.554 32.554 32.062 0.492 RESID 63 (K): H 8.435 8.435 8.404 0.031 RESID 64 (E): N 115.237 115.237 116.883 -1.646 RESID 64 (E): HA 3.320 3.320 3.694 -0.374 RESID 64 (E): C 175.195 175.195 175.680 -0.485 RESID 64 (E): CA 58.469 58.469 57.601 0.868 RESID 64 (E): CB 26.047 26.047 28.419 -2.372 RESID 64 (E): H 9.287 9.287 8.568 0.719 RESID 65 (S): N 115.316 115.316 115.243 0.073 RESID 65 (S): HA 4.580 4.580 4.550 0.030 RESID 65 (S): C 171.967 171.967 174.598 -2.631 RESID 65 (S): CA 61.101 61.101 59.749 1.352 RESID 65 (S): CB 64.915 64.915 63.651 1.264 RESID 65 (S): H 7.759 7.759 7.465 0.294 RESID 66 (T): N 117.579 117.579 121.801 -4.222 RESID 66 (T): HA 5.248 5.248 5.483 -0.235 RESID 66 (T): C 173.440 173.440 174.583 -1.143 RESID 66 (T): CA 62.453 62.453 62.019 0.434 RESID 66 (T): CB 70.381 70.381 69.819 0.562 RESID 66 (T): H 8.676 8.676 8.525 0.151 RESID 67 (L): N 127.831 127.831 121.783 6.048 RESID 67 (L): HA 4.984 4.984 5.307 -0.323 RESID 67 (L): C 175.134 175.134 175.009 0.125 RESID 67 (L): CA 53.969 53.969 53.023 0.946 RESID 67 (L): CB 44.366 44.366 45.160 -0.794 RESID 67 (L): H 9.337 9.337 8.617 0.720 RESID 68 (H): N 119.168 119.168 118.898 0.270 RESID 68 (H): HA 5.332 5.332 5.496 -0.164 RESID 68 (H): CA 56.481 56.481 55.813 0.668 RESID 68 (H): CB 32.569 32.569 31.361 1.208 RESID 68 (H): H 9.125 9.125 8.565 0.560 RESID 69 (L): N 124.015 124.015 123.860 0.155 RESID 69 (L): HA 5.091 5.091 5.280 -0.189 RESID 69 (L): C 174.275 174.275 174.664 -0.389 RESID 69 (L): CA 53.534 53.534 53.050 0.485 RESID 69 (L): CB 44.574 44.574 45.555 -0.981 RESID 69 (L): H 8.516 8.516 8.527 -0.011 RESID 70 (V): N 129.337 129.337 125.267 4.070 RESID 70 (V): HA 4.118 4.118 4.354 -0.236 RESID 70 (V): C 173.580 173.580 174.924 -1.344 RESID 70 (V): CA 61.357 61.357 60.839 0.518 RESID 70 (V): CB 34.702 34.702 33.322 1.380 RESID 70 (V): H 9.221 9.221 8.546 0.675 RESID 71 (L): N 126.166 126.166 128.825 -2.659 RESID 71 (L): HA 5.112 5.112 4.488 0.624 RESID 71 (L): C 177.924 177.924 177.481 0.443 RESID 71 (L): CA 53.799 53.799 55.115 -1.316 RESID 71 (L): CB 42.032 42.032 40.881 1.151 RESID 71 (L): H 8.465 8.465 8.794 -0.329 RESID 72 (R): N 124.879 124.879 125.332 -0.453 RESID 72 (R): HA 4.315 4.315 4.155 0.160 RESID 72 (R): C 175.200 175.200 176.797 -1.597 RESID 72 (R): CA 56.108 56.108 57.669 -1.561 RESID 72 (R): CB 31.412 31.412 30.631 0.781 RESID 72 (R): H 8.975 8.975 9.056 -0.081 RESID 73 (L): N 123.827 123.827 115.784 8.043 RESID 73 (L): HA 4.360 4.360 4.045 0.315 RESID 73 (L): C 177.545 177.545 177.375 0.170 RESID 73 (L): CA 54.862 54.862 55.736 -0.874 RESID 73 (L): CB 42.349 42.349 40.462 1.887 RESID 73 (L): H 8.168 8.168 7.899 0.269 RESID 74 (R): N 122.614 122.614 119.625 2.989 RESID 74 (R): HA 4.256 4.256 4.303 -0.047 RESID 74 (R): C 176.848 176.848 176.883 -0.035 RESID 74 (R): CA 56.534 56.534 56.734 -0.200 RESID 74 (R): CB 30.710 30.710 30.224 0.486 RESID 74 (R): H 8.502 8.502 8.084 0.418 RESID 75 (G): N 111.362 111.362 105.607 5.755 RESID 75 (G): C 173.625 173.625 173.688 -0.063 RESID 75 (G): CA 45.276 45.276 44.524 0.752 RESID 75 (G): H 8.506 8.506 8.000 0.506 N HA C CA CB H RESID 2 (Q): 0.282 -0.079 0.175 -0.400 0.926 -0.142 RESID 3 (I): -4.321 -0.082 -0.627 0.454 1.044 0.302 RESID 4 (F): -1.791 0.363 -0.612 -0.806 0.984 0.444 RESID 5 (V): -2.945 0.202 0.126 -0.917 -0.243 0.195 RESID 6 (K): -1.279 0.144 1.059 0.627 1.014 0.083 RESID 7 (T): -2.056 0.399 0.474 -1.060 0.611 0.261 RESID 8 (L): -1.717 0.199 -0.062 -0.545 -0.443 0.761 RESID 9 (T): -2.005 0.198 -0.245 -1.119 0.128 -0.051 RESID 10 (G): -1.219 ----- 0.913 0.981 ----- -0.116 RESID 11 (K): 1.852 -0.079 0.658 0.809 -0.484 -0.107 RESID 12 (T): 3.449 0.040 -0.387 0.468 -0.545 0.406 RESID 13 (I): 1.578 -0.030 0.279 -0.314 -0.258 0.604 RESID 14 (T): -2.495 -0.129 0.270 0.174 0.019 0.369 RESID 15 (L): -0.630 0.064 -0.726 0.048 2.406 0.646 RESID 16 (E): 0.794 -0.291 0.540 0.058 1.024 -0.380 RESID 17 (V): -0.172 0.082 -0.407 -0.241 1.539 0.553 RESID 18 (E): -1.546 0.254 ----- -0.111 1.927 0.117 RESID 19 (P): ----- -0.170 -2.402 0.105 -0.235 ----- RESID 20 (S): -7.469 -0.089 -0.262 -0.107 1.028 -1.092 RESID 21 (D): 1.246 0.117 0.293 -0.216 -0.933 0.501 RESID 22 (T): -0.944 0.430 2.687 -1.491 0.929 0.010 RESID 23 (I): -4.445 -0.220 ----- -1.399 -2.620 -0.446 RESID 24 (E): ----- -0.054 0.210 0.582 -0.627 ----- RESID 25 (N): 3.723 -0.084 0.299 0.200 -0.475 0.340 RESID 26 (V): 1.998 -0.113 0.304 0.905 -0.847 0.050 RESID 27 (K): 0.773 0.294 2.067 0.249 1.735 0.372 RESID 28 (A): 0.885 0.110 0.627 0.278 -0.534 0.419 RESID 29 (K): 1.906 0.101 1.396 1.756 1.510 0.346 RESID 30 (I): 0.821 -0.171 0.341 1.058 -0.934 0.461 RESID 31 (Q): 4.410 -0.344 0.712 1.168 -0.665 0.793 RESID 32 (D): 1.569 -0.128 -0.418 0.828 0.263 0.419 RESID 33 (K): -3.548 -0.054 -0.574 0.577 1.299 -0.165 RESID 34 (E): -3.948 0.213 0.016 -1.290 2.887 0.657 RESID 35 (G): 0.434 ----- 0.033 0.813 ----- 0.681 RESID 36 (I): -1.961 -0.170 ----- 0.727 1.001 -1.382 RESID 37 (P): ----- -0.343 ----- 0.000 -0.089 ----- RESID 38 (P): ----- -0.129 0.730 0.593 0.980 ----- RESID 39 (D): -2.240 -0.082 -0.842 -1.088 -1.270 0.188 RESID 40 (Q): 0.517 0.022 -0.551 -0.663 0.506 -0.023 RESID 41 (Q): -0.277 -0.992 -0.516 2.259 1.013 -0.313 RESID 42 (R): 2.027 -0.109 -0.444 0.512 -1.365 0.358 RESID 43 (L): -1.425 0.684 0.073 -0.915 2.690 0.592 RESID 44 (I): -0.849 0.293 1.783 -2.099 -0.501 0.427 RESID 45 (F): -0.888 -0.068 -0.494 0.814 1.276 0.287 RESID 46 (A): 2.419 -0.108 0.229 -0.563 -0.344 -0.020 RESID 47 (G): -0.661 ----- -2.194 1.334 ----- 0.052 RESID 48 (K): -4.801 0.205 -0.990 -1.214 1.655 0.168 RESID 49 (Q): -2.415 0.144 0.273 -0.281 0.770 0.146 RESID 50 (L): -1.061 0.230 0.974 1.072 -0.178 0.118 RESID 51 (E): -1.640 0.191 -1.880 0.002 0.522 0.143 RESID 52 (D): -5.184 -0.146 ----- -0.238 0.475 -0.581 RESID 53 (G): ----- ----- -0.043 -0.155 ----- ----- RESID 54 (R): 0.247 0.205 -0.159 -1.137 1.089 0.014 RESID 55 (T): -0.968 0.565 0.634 0.177 0.976 0.921 RESID 56 (L): -3.104 0.063 1.618 0.098 -1.571 -0.606 RESID 57 (S): 0.264 -0.011 1.758 0.039 -0.079 0.297 RESID 58 (D): 2.945 -0.045 0.273 1.113 -0.298 0.318 RESID 59 (Y): -1.890 0.070 -0.476 0.512 1.835 -0.388 RESID 60 (N): 2.202 0.019 0.099 -0.254 -0.227 0.432 RESID 61 (I): -1.323 -0.281 -0.762 0.999 -0.502 -0.435 RESID 62 (Q): -2.293 -0.153 0.774 -0.033 1.204 -0.578 RESID 63 (K): 2.291 -0.106 -0.935 0.322 0.492 0.031 RESID 64 (E): -1.646 -0.374 -0.485 0.868 -2.372 0.719 RESID 65 (S): 0.073 0.030 -2.631 1.352 1.264 0.294 RESID 66 (T): -4.222 -0.235 -1.143 0.434 0.562 0.151 RESID 67 (L): 6.048 -0.323 0.125 0.946 -0.794 0.720 RESID 68 (H): 0.270 -0.164 ----- 0.668 1.208 0.560 RESID 69 (L): 0.155 -0.189 -0.389 0.485 -0.981 -0.011 RESID 70 (V): 4.070 -0.236 -1.344 0.518 1.380 0.675 RESID 71 (L): -2.659 0.624 0.443 -1.316 1.151 -0.329 RESID 72 (R): -0.453 0.160 -1.597 -1.561 0.781 -0.081 RESID 73 (L): 8.043 0.315 0.170 -0.874 1.887 0.269 RESID 74 (R): 2.989 -0.047 -0.035 -0.200 0.486 0.418 RESID 75 (G): 5.755 ----- -0.063 0.752 ----- 0.506 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 70 Average Difference: 0.269 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 80 Average Difference: -0.028 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 69 Average Difference: 0.054 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 75 Average Difference: -0.096 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 70 Average Difference: -0.369 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 70 Average Difference: -0.171 +/- 0.435 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 120.195 -0.130 RESID 1 (M): HA 4.646 4.646 4.508 0.138 RESID 1 (M): C 172.845 172.845 175.173 -2.328 RESID 1 (M): CA 54.639 54.639 53.969 0.670 RESID 1 (M): CB 35.102 35.102 33.354 1.748 RESID 1 (M): H 9.144 9.144 7.896 1.248 RESID 2 (Q): N 120.901 120.901 118.549 2.352 RESID 2 (Q): HA 5.363 5.363 5.526 -0.163 RESID 2 (Q): C 176.031 176.031 175.719 0.312 RESID 2 (Q): CA 54.298 54.298 54.395 -0.097 RESID 2 (Q): CB 30.846 30.846 30.944 -0.098 RESID 2 (Q): H 8.374 8.374 8.344 0.030 RESID 3 (I): N 114.155 114.155 117.535 -3.380 RESID 3 (I): HA 4.155 4.155 4.273 -0.118 RESID 3 (I): C 172.420 172.420 173.209 -0.789 RESID 3 (I): CA 59.485 59.485 59.183 0.302 RESID 3 (I): CB 41.975 41.975 41.319 0.656 RESID 3 (I): H 8.304 8.304 7.939 0.365 RESID 4 (F): N 118.637 118.637 119.820 -1.183 RESID 4 (F): HA 5.491 5.491 5.210 0.281 RESID 4 (F): C 174.783 174.783 175.288 -0.505 RESID 4 (F): CA 55.216 55.216 55.971 -0.755 RESID 4 (F): CB 41.068 41.068 39.913 1.155 RESID 4 (F): H 8.591 8.591 8.201 0.390 RESID 5 (V): N 122.329 122.329 124.697 -2.368 RESID 5 (V): HA 4.687 4.687 4.726 -0.039 RESID 5 (V): C 174.507 174.507 174.726 -0.219 RESID 5 (V): CA 60.687 60.687 61.650 -0.963 RESID 5 (V): CB 33.524 33.524 33.758 -0.234 RESID 5 (V): H 9.353 9.353 9.054 0.299 RESID 6 (K): N 128.507 128.507 128.259 0.248 RESID 6 (K): HA 5.447 5.447 5.414 0.033 RESID 6 (K): C 177.564 177.564 175.817 1.747 RESID 6 (K): CA 54.528 54.528 54.025 0.503 RESID 6 (K): CB 35.446 35.446 35.752 -0.306 RESID 6 (K): H 9.143 9.143 8.997 0.146 RESID 7 (T): N 115.899 115.899 115.865 0.034 RESID 7 (T): HA 5.172 5.172 5.005 0.167 RESID 7 (T): C 177.067 177.067 175.964 1.103 RESID 7 (T): CA 60.535 60.535 60.704 -0.169 RESID 7 (T): CB 70.474 70.474 70.576 -0.102 RESID 7 (T): H 8.903 8.903 8.487 0.416 RESID 8 (L): N 119.810 119.810 120.319 -0.509 RESID 8 (L): HA 4.417 4.417 4.209 0.208 RESID 8 (L): C 178.319 178.319 178.654 -0.335 RESID 8 (L): CA 56.884 56.884 57.053 -0.169 RESID 8 (L): CB 40.955 40.955 41.649 -0.694 RESID 8 (L): H 9.348 9.348 8.499 0.849 RESID 9 (T): N 104.851 104.851 107.040 -2.189 RESID 9 (T): HA 4.463 4.463 4.243 0.220 RESID 9 (T): C 175.508 175.508 175.648 -0.140 RESID 9 (T): CA 61.082 61.082 62.372 -1.290 RESID 9 (T): CB 68.889 68.889 68.949 -0.060 RESID 9 (T): H 7.634 7.634 7.726 -0.092 RESID 10 (G): N 108.799 108.799 110.410 -1.611 RESID 10 (G): C 174.073 174.073 173.291 0.782 RESID 10 (G): CA 45.887 45.887 44.786 1.101 RESID 10 (G): H 7.672 7.672 7.687 -0.015 RESID 11 (K): N 123.011 123.011 119.839 3.172 RESID 11 (K): HA 4.387 4.387 4.658 -0.271 RESID 11 (K): C 175.797 175.797 175.452 0.345 RESID 11 (K): CA 56.519 56.519 55.071 1.448 RESID 11 (K): CB 33.470 33.470 34.002 -0.532 RESID 11 (K): H 7.483 7.483 7.993 -0.510 RESID 12 (T): N 121.542 121.542 116.735 4.807 RESID 12 (T): HA 5.022 5.022 5.094 -0.072 RESID 12 (T): C 173.927 173.927 174.507 -0.580 RESID 12 (T): CA 62.410 62.410 62.310 0.100 RESID 12 (T): CB 69.978 69.978 70.374 -0.396 RESID 12 (T): H 8.701 8.701 8.401 0.300 RESID 13 (I): N 129.326 129.326 128.572 0.754 RESID 13 (I): HA 4.410 4.410 4.419 -0.009 RESID 13 (I): C 175.089 175.089 174.783 0.306 RESID 13 (I): CA 60.205 60.205 60.471 -0.266 RESID 13 (I): CB 40.989 40.989 40.506 0.483 RESID 13 (I): H 9.673 9.673 9.212 0.461 RESID 14 (T): N 122.917 122.917 125.284 -2.367 RESID 14 (T): HA 4.902 4.902 5.068 -0.166 RESID 14 (T): C 173.735 173.735 173.601 0.134 RESID 14 (T): CA 62.295 62.295 62.484 -0.189 RESID 14 (T): CB 69.562 69.562 69.383 0.179 RESID 14 (T): H 8.788 8.788 8.549 0.239 RESID 15 (L): N 125.286 125.286 126.541 -1.255 RESID 15 (L): HA 4.761 4.761 4.735 0.026 RESID 15 (L): C 174.822 174.822 175.689 -0.867 RESID 15 (L): CA 52.774 52.774 52.432 0.342 RESID 15 (L): CB 46.774 46.774 44.471 2.303 RESID 15 (L): H 8.738 8.738 8.055 0.683 RESID 16 (E): N 122.011 122.011 122.016 -0.005 RESID 16 (E): HA 4.874 4.874 5.467 -0.593 RESID 16 (E): C 175.895 175.895 176.191 -0.296 RESID 16 (E): CA 55.463 55.463 55.248 0.215 RESID 16 (E): CB 30.423 30.423 29.289 1.134 RESID 16 (E): H 8.193 8.193 8.687 -0.494 RESID 17 (V): N 116.809 116.809 116.163 0.646 RESID 17 (V): HA 4.723 4.723 5.078 -0.355 RESID 17 (V): C 173.790 173.790 174.386 -0.596 RESID 17 (V): CA 58.699 58.699 58.755 -0.056 RESID 17 (V): CB 36.531 36.531 35.752 0.779 RESID 17 (V): H 8.812 8.812 8.135 0.677 RESID 18 (E): N 118.350 118.350 118.591 -0.241 RESID 18 (E): HA 4.936 4.936 4.813 0.123 RESID 18 (E): CA 53.469 53.469 53.227 0.242 RESID 18 (E): CB 31.329 31.329 29.719 1.610 RESID 18 (E): H 8.549 8.549 8.270 0.279 RESID 19 (P): HA 4.083 4.083 4.215 -0.133 RESID 19 (P): C 175.250 175.250 177.537 -2.287 RESID 19 (P): CA 65.476 65.476 65.498 -0.022 RESID 19 (P): CB 31.840 31.840 32.167 -0.327 RESID 20 (S): N 103.757 103.757 110.354 -6.597 RESID 20 (S): HA 4.342 4.342 4.484 -0.142 RESID 20 (S): C 174.574 174.574 174.230 0.344 RESID 20 (S): CA 57.351 57.351 57.254 0.097 RESID 20 (S): CB 63.368 63.368 62.408 0.960 RESID 20 (S): H 7.071 7.071 8.135 -1.064 RESID 21 (D): N 123.881 123.881 122.327 1.554 RESID 21 (D): HA 4.643 4.643 4.612 0.031 RESID 21 (D): C 176.320 176.320 175.989 0.331 RESID 21 (D): CA 55.976 55.976 56.067 -0.091 RESID 21 (D): CB 40.935 40.935 41.872 -0.937 RESID 21 (D): H 8.019 8.019 7.696 0.323 RESID 22 (T): N 109.189 109.189 110.065 -0.876 RESID 22 (T): HA 4.879 4.879 4.547 0.332 RESID 22 (T): C 176.720 176.720 174.459 2.261 RESID 22 (T): CA 59.607 59.607 61.422 -1.815 RESID 22 (T): CB 71.138 71.138 70.873 0.265 RESID 22 (T): H 7.872 7.872 7.956 -0.084 RESID 23 (I): N 121.391 121.391 125.719 -4.328 RESID 23 (I): HA 3.611 3.611 3.850 -0.239 RESID 23 (I): CA 62.184 62.184 63.651 -1.467 RESID 23 (I): CB 34.272 34.272 37.569 -3.297 RESID 23 (I): H 8.581 8.581 8.991 -0.410 RESID 24 (E): HA 3.861 3.861 3.917 -0.056 RESID 24 (E): C 178.944 178.944 178.809 0.135 RESID 24 (E): CA 60.514 60.514 59.883 0.631 RESID 24 (E): CB 28.719 28.719 29.414 -0.695 RESID 25 (N): N 121.433 121.433 117.032 4.401 RESID 25 (N): HA 4.521 4.521 4.562 -0.041 RESID 25 (N): C 178.260 178.260 177.863 0.397 RESID 25 (N): CA 55.941 55.941 55.949 -0.008 RESID 25 (N): CB 38.342 38.342 38.589 -0.247 RESID 25 (N): H 7.920 7.920 7.537 0.383 RESID 26 (V): N 122.450 122.450 120.318 2.132 RESID 26 (V): HA 3.360 3.360 3.544 -0.184 RESID 26 (V): C 177.758 177.758 177.513 0.245 RESID 26 (V): CA 67.678 67.678 66.924 0.754 RESID 26 (V): CB 30.844 30.844 31.614 -0.770 RESID 26 (V): H 8.129 8.129 7.630 0.499 RESID 27 (K): N 119.093 119.093 118.840 0.253 RESID 27 (K): HA 4.607 4.607 4.077 0.530 RESID 27 (K): C 180.552 180.552 178.657 1.895 RESID 27 (K): CA 59.233 59.233 59.307 -0.074 RESID 27 (K): CB 33.744 33.744 31.815 1.929 RESID 27 (K): H 8.606 8.606 8.021 0.585 RESID 28 (A): N 123.538 123.538 123.197 0.341 RESID 28 (A): HA 4.141 4.141 4.134 0.007 RESID 28 (A): C 180.203 180.203 179.790 0.413 RESID 28 (A): CA 55.264 55.264 55.004 0.260 RESID 28 (A): CB 17.759 17.759 18.180 -0.420 RESID 28 (A): H 8.018 8.018 7.658 0.360 RESID 29 (K): N 120.634 120.634 118.767 1.867 RESID 29 (K): HA 4.169 4.169 4.051 0.118 RESID 29 (K): C 180.295 180.295 179.023 1.272 RESID 29 (K): CA 59.799 59.799 58.414 1.385 RESID 29 (K): CB 33.413 33.413 32.079 1.334 RESID 29 (K): H 7.970 7.970 7.805 0.165 RESID 30 (I): N 121.554 121.554 119.719 1.835 RESID 30 (I): HA 3.465 3.465 3.664 -0.199 RESID 30 (I): C 178.109 178.109 177.407 0.702 RESID 30 (I): CA 66.240 66.240 65.439 0.801 RESID 30 (I): CB 36.819 36.819 37.628 -0.809 RESID 30 (I): H 8.277 8.277 8.021 0.256 RESID 31 (Q): N 123.668 123.668 119.980 3.688 RESID 31 (Q): HA 3.805 3.805 4.176 -0.371 RESID 31 (Q): C 178.933 178.933 178.182 0.751 RESID 31 (Q): CA 60.057 60.057 58.905 1.152 RESID 31 (Q): CB 27.806 27.806 28.479 -0.673 RESID 31 (Q): H 8.533 8.533 7.802 0.731 RESID 32 (D): N 120.284 120.284 119.163 1.121 RESID 32 (D): HA 4.299 4.299 4.417 -0.118 RESID 32 (D): C 177.413 177.413 177.866 -0.453 RESID 32 (D): CA 57.518 57.518 56.858 0.661 RESID 32 (D): CB 41.119 41.119 40.887 0.232 RESID 32 (D): H 8.183 8.183 7.742 0.441 RESID 33 (K): N 115.735 115.735 118.441 -2.706 RESID 33 (K): HA 4.255 4.255 4.296 -0.041 RESID 33 (K): C 177.920 177.920 178.448 -0.528 RESID 33 (K): CA 58.388 58.388 57.892 0.496 RESID 33 (K): CB 34.010 34.010 32.999 1.011 RESID 33 (K): H 7.519 7.519 7.656 -0.137 RESID 34 (E): N 113.992 113.992 116.521 -2.529 RESID 34 (E): HA 4.545 4.545 4.333 0.212 RESID 34 (E): C 177.854 177.854 177.777 0.077 RESID 34 (E): CA 55.330 55.330 56.754 -1.424 RESID 34 (E): CB 33.286 33.286 30.526 2.760 RESID 34 (E): H 8.664 8.664 8.036 0.628 RESID 35 (G): N 109.282 109.282 109.481 -0.199 RESID 35 (G): C 173.957 173.957 174.354 -0.397 RESID 35 (G): CA 45.960 45.960 45.438 0.522 RESID 35 (G): H 8.517 8.517 7.863 0.654 RESID 36 (I): N 120.580 120.580 122.393 -1.813 RESID 36 (I): HA 4.359 4.359 4.512 -0.153 RESID 36 (I): CA 57.857 57.857 57.155 0.702 RESID 36 (I): CB 40.555 40.555 39.486 1.069 RESID 36 (I): H 6.130 6.130 7.537 -1.407 RESID 37 (P): HA 4.605 4.605 4.927 -0.322 RESID 37 (P): CA 61.614 61.614 61.636 -0.022 RESID 37 (P): CB 31.683 31.683 31.724 -0.041 RESID 38 (P): HA 4.102 4.102 4.511 -0.409 RESID 38 (P): C 178.383 178.383 177.309 1.074 RESID 38 (P): CA 66.064 66.064 65.183 0.881 RESID 38 (P): CB 32.891 32.891 31.818 1.073 RESID 39 (D): N 113.741 113.741 116.010 -2.269 RESID 39 (D): HA 4.358 4.358 4.480 -0.122 RESID 39 (D): C 177.038 177.038 177.753 -0.715 RESID 39 (D): CA 55.686 55.686 56.346 -0.660 RESID 39 (D): CB 39.711 39.711 40.893 -1.182 RESID 39 (D): H 8.538 8.538 8.277 0.261 RESID 40 (Q): N 117.382 117.382 117.386 -0.004 RESID 40 (Q): HA 4.436 4.436 4.343 0.093 RESID 40 (Q): C 175.221 175.221 176.244 -1.023 RESID 40 (Q): CA 55.517 55.517 56.613 -1.096 RESID 40 (Q): CB 30.278 30.278 29.472 0.806 RESID 40 (Q): H 7.799 7.799 7.762 0.037 RESID 41 (Q): N 117.867 117.867 118.661 -0.794 RESID 41 (Q): HA 4.080 4.080 5.028 -0.948 RESID 41 (Q): C 175.508 175.508 175.878 -0.370 RESID 41 (Q): CA 56.774 56.774 54.489 2.285 RESID 41 (Q): CB 30.787 30.787 30.157 0.630 RESID 41 (Q): H 7.453 7.453 8.003 -0.550 RESID 42 (R): N 124.860 124.860 122.193 2.667 RESID 42 (R): HA 4.464 4.464 4.697 -0.233 RESID 42 (R): C 174.052 174.052 174.141 -0.089 RESID 42 (R): CA 55.288 55.288 55.004 0.284 RESID 42 (R): CB 32.241 32.241 34.051 -1.810 RESID 42 (R): H 8.706 8.706 8.311 0.395 RESID 43 (L): N 125.126 125.126 126.326 -1.200 RESID 43 (L): HA 5.368 5.368 4.667 0.701 RESID 43 (L): C 175.602 175.602 175.933 -0.331 RESID 43 (L): CA 53.272 53.272 54.192 -0.920 RESID 43 (L): CB 45.274 45.274 42.444 2.830 RESID 43 (L): H 8.926 8.926 8.751 0.175 RESID 44 (I): N 123.154 123.154 124.141 -0.987 RESID 44 (I): HA 5.112 5.112 4.833 0.279 RESID 44 (I): C 175.539 175.539 173.786 1.753 RESID 44 (I): CA 58.541 58.541 60.649 -2.108 RESID 44 (I): CB 41.357 41.357 42.058 -0.701 RESID 44 (I): H 9.229 9.229 8.462 0.767 RESID 45 (F): N 125.993 125.993 126.131 -0.138 RESID 45 (F): HA 4.993 4.993 5.047 -0.054 RESID 45 (F): C 173.984 173.984 174.474 -0.490 RESID 45 (F): CA 57.392 57.392 56.736 0.656 RESID 45 (F): CB 44.079 44.079 43.172 0.907 RESID 45 (F): H 8.988 8.988 8.463 0.525 RESID 46 (A): N 131.754 131.754 129.325 2.429 RESID 46 (A): HA 3.676 3.676 3.716 -0.040 RESID 46 (A): C 177.431 177.431 177.364 0.067 RESID 46 (A): CA 52.448 52.448 52.898 -0.450 RESID 46 (A): CB 16.765 16.765 17.045 -0.280 RESID 46 (A): H 8.777 8.777 8.632 0.145 RESID 47 (G): N 102.476 102.476 102.605 -0.129 RESID 47 (G): C 172.195 172.195 174.403 -2.208 RESID 47 (G): CA 46.215 46.215 44.983 1.232 RESID 47 (G): H 8.496 8.496 8.499 -0.003 RESID 48 (K): N 118.026 118.026 121.641 -3.615 RESID 48 (K): HA 4.650 4.650 4.569 0.081 RESID 48 (K): C 174.462 174.462 175.185 -0.723 RESID 48 (K): CA 54.347 54.347 54.975 -0.628 RESID 48 (K): CB 35.224 35.224 34.057 1.167 RESID 48 (K): H 7.838 7.838 7.621 0.217 RESID 49 (Q): N 121.979 121.979 124.501 -2.522 RESID 49 (Q): HA 4.781 4.781 4.491 0.290 RESID 49 (Q): C 175.644 175.644 175.479 0.165 RESID 49 (Q): CA 54.761 54.761 55.510 -0.748 RESID 49 (Q): CB 30.450 30.450 29.585 0.865 RESID 49 (Q): H 8.794 8.794 8.674 0.120 RESID 50 (L): N 126.623 126.623 128.488 -1.865 RESID 50 (L): HA 3.995 3.995 3.662 0.333 RESID 50 (L): C 176.618 176.618 175.760 0.858 RESID 50 (L): CA 54.698 54.698 53.703 0.995 RESID 50 (L): CB 41.067 41.067 41.324 -0.257 RESID 50 (L): H 8.578 8.578 8.253 0.325 RESID 51 (E): N 123.491 123.491 125.164 -1.673 RESID 51 (E): HA 4.498 4.498 4.301 0.197 RESID 51 (E): C 175.448 175.448 177.013 -1.565 RESID 51 (E): CA 55.734 55.734 55.948 -0.214 RESID 51 (E): CB 32.008 32.008 31.434 0.574 RESID 51 (E): H 8.413 8.413 8.182 0.231 RESID 52 (D): N 120.516 120.516 126.811 -6.295 RESID 52 (D): HA 4.338 4.338 4.404 -0.066 RESID 52 (D): CA 56.735 56.735 58.245 -1.510 RESID 52 (D): CB 40.710 40.710 40.445 0.265 RESID 52 (D): H 8.177 8.177 8.810 -0.633 RESID 53 (G): C 174.769 174.769 174.928 -0.159 RESID 53 (G): CA 45.178 45.178 45.711 -0.533 RESID 54 (R): N 119.448 119.448 119.390 0.058 RESID 54 (R): HA 4.691 4.691 4.431 0.260 RESID 54 (R): C 175.346 175.346 175.596 -0.250 RESID 54 (R): CA 54.363 54.363 55.769 -1.406 RESID 54 (R): CB 32.727 32.727 30.968 1.759 RESID 54 (R): H 7.469 7.469 7.597 -0.128 RESID 55 (T): N 108.975 108.975 110.739 -1.764 RESID 55 (T): HA 5.214 5.214 4.644 0.570 RESID 55 (T): C 176.503 176.503 175.598 0.905 RESID 55 (T): CA 59.748 59.748 60.394 -0.646 RESID 55 (T): CB 72.442 72.442 71.244 1.198 RESID 55 (T): H 8.861 8.861 8.039 0.822 RESID 56 (L): N 117.898 117.898 121.638 -3.740 RESID 56 (L): HA 4.027 4.027 3.969 0.058 RESID 56 (L): C 180.695 180.695 179.119 1.576 RESID 56 (L): CA 58.627 58.627 58.608 0.019 RESID 56 (L): CB 40.250 40.250 41.749 -1.499 RESID 56 (L): H 8.210 8.210 8.709 -0.499 RESID 57 (S): N 113.360 113.360 112.963 0.397 RESID 57 (S): HA 4.228 4.228 4.263 -0.035 RESID 57 (S): C 178.231 178.231 176.411 1.820 RESID 57 (S): CA 61.123 61.123 60.933 0.190 RESID 57 (S): CB 62.379 62.379 62.602 -0.223 RESID 57 (S): H 8.346 8.346 8.143 0.203 RESID 58 (D): N 124.637 124.637 121.958 2.679 RESID 58 (D): HA 4.257 4.257 4.342 -0.085 RESID 58 (D): C 177.422 177.422 177.165 0.257 RESID 58 (D): CA 57.406 57.406 56.318 1.088 RESID 58 (D): CB 40.387 40.387 40.828 -0.441 RESID 58 (D): H 7.934 7.934 7.572 0.362 RESID 59 (Y): N 115.716 115.716 117.240 -1.524 RESID 59 (Y): HA 4.630 4.630 4.594 0.036 RESID 59 (Y): C 174.684 174.684 175.355 -0.671 RESID 59 (Y): CA 58.393 58.393 57.957 0.436 RESID 59 (Y): CB 40.033 40.033 37.920 2.113 RESID 59 (Y): H 7.251 7.251 7.527 -0.276 RESID 60 (N): N 115.950 115.950 113.233 2.717 RESID 60 (N): HA 4.335 4.335 4.453 -0.118 RESID 60 (N): C 174.293 174.293 174.202 0.091 RESID 60 (N): CA 54.207 54.207 54.348 -0.141 RESID 60 (N): CB 37.415 37.415 37.537 -0.122 RESID 60 (N): H 8.158 8.158 7.658 0.500 RESID 61 (I): N 119.182 119.182 120.477 -1.295 RESID 61 (I): HA 3.345 3.345 3.788 -0.443 RESID 61 (I): C 174.354 174.354 175.273 -0.919 RESID 61 (I): CA 62.785 62.785 60.871 1.914 RESID 61 (I): CB 36.807 36.807 36.733 0.074 RESID 61 (I): H 7.288 7.288 7.707 -0.419 RESID 62 (Q): N 125.061 125.061 128.131 -3.070 RESID 62 (Q): HA 4.473 4.473 4.396 0.077 RESID 62 (Q): C 175.499 175.499 174.879 0.620 RESID 62 (Q): CA 53.560 53.560 54.343 -0.783 RESID 62 (Q): CB 31.788 31.788 29.688 2.100 RESID 62 (Q): H 7.639 7.639 7.873 -0.234 RESID 63 (K): N 120.334 120.334 117.736 2.598 RESID 63 (K): HA 3.925 3.925 4.031 -0.106 RESID 63 (K): C 176.002 176.002 176.890 -0.888 RESID 63 (K): CA 58.170 58.170 57.664 0.506 RESID 63 (K): CB 32.554 32.554 31.932 0.622 RESID 63 (K): H 8.435 8.435 8.306 0.129 RESID 64 (E): N 115.237 115.237 117.965 -2.728 RESID 64 (E): HA 3.320 3.320 3.724 -0.404 RESID 64 (E): C 175.195 175.195 175.801 -0.606 RESID 64 (E): CA 58.469 58.469 57.607 0.862 RESID 64 (E): CB 26.047 26.047 28.614 -2.567 RESID 64 (E): H 9.287 9.287 8.753 0.534 RESID 65 (S): N 115.316 115.316 115.084 0.232 RESID 65 (S): HA 4.580 4.580 4.582 -0.002 RESID 65 (S): C 171.967 171.967 174.215 -2.248 RESID 65 (S): CA 61.101 61.101 59.593 1.508 RESID 65 (S): CB 64.915 64.915 64.118 0.797 RESID 65 (S): H 7.759 7.759 7.450 0.309 RESID 66 (T): N 117.579 117.579 119.297 -1.718 RESID 66 (T): HA 5.248 5.248 5.622 -0.374 RESID 66 (T): C 173.440 173.440 174.592 -1.152 RESID 66 (T): CA 62.453 62.453 61.660 0.792 RESID 66 (T): CB 70.381 70.381 69.791 0.590 RESID 66 (T): H 8.676 8.676 8.370 0.306 RESID 67 (L): N 127.831 127.831 121.847 5.984 RESID 67 (L): HA 4.984 4.984 5.342 -0.358 RESID 67 (L): C 175.134 175.134 175.334 -0.200 RESID 67 (L): CA 53.969 53.969 53.038 0.932 RESID 67 (L): CB 44.366 44.366 45.231 -0.865 RESID 67 (L): H 9.337 9.337 8.471 0.866 RESID 68 (H): N 119.168 119.168 118.230 0.938 RESID 68 (H): HA 5.332 5.332 5.546 -0.214 RESID 68 (H): CA 56.481 56.481 55.589 0.892 RESID 68 (H): CB 32.569 32.569 32.204 0.365 RESID 68 (H): H 9.125 9.125 8.545 0.580 RESID 69 (L): N 124.015 124.015 121.885 2.130 RESID 69 (L): HA 5.091 5.091 5.348 -0.257 RESID 69 (L): C 174.275 174.275 174.283 -0.008 RESID 69 (L): CA 53.534 53.534 53.539 -0.005 RESID 69 (L): CB 44.574 44.574 45.824 -1.250 RESID 69 (L): H 8.516 8.516 8.502 0.014 RESID 70 (V): N 129.337 129.337 126.109 3.228 RESID 70 (V): HA 4.118 4.118 4.412 -0.294 RESID 70 (V): C 173.580 173.580 174.774 -1.194 RESID 70 (V): CA 61.357 61.357 60.913 0.445 RESID 70 (V): CB 34.702 34.702 33.020 1.682 RESID 70 (V): H 9.221 9.221 8.542 0.679 RESID 71 (L): N 126.166 126.166 127.905 -1.739 RESID 71 (L): HA 5.112 5.112 4.462 0.650 RESID 71 (L): C 177.924 177.924 176.876 1.048 RESID 71 (L): CA 53.799 53.799 55.238 -1.439 RESID 71 (L): CB 42.032 42.032 42.468 -0.436 RESID 71 (L): H 8.465 8.465 8.721 -0.256 RESID 72 (R): N 124.879 124.879 122.090 2.789 RESID 72 (R): HA 4.315 4.315 4.420 -0.105 RESID 72 (R): C 175.200 175.200 176.059 -0.859 RESID 72 (R): CA 56.108 56.108 56.385 -0.277 RESID 72 (R): CB 31.412 31.412 31.724 -0.311 RESID 72 (R): H 8.975 8.975 8.127 0.848 RESID 73 (L): N 123.827 123.827 116.592 7.235 RESID 73 (L): HA 4.360 4.360 4.206 0.154 RESID 73 (L): C 177.545 177.545 178.335 -0.790 RESID 73 (L): CA 54.862 54.862 55.738 -0.876 RESID 73 (L): CB 42.349 42.349 39.198 3.151 RESID 73 (L): H 8.168 8.168 8.459 -0.291 RESID 74 (R): N 122.614 122.614 121.009 1.605 RESID 74 (R): HA 4.256 4.256 4.152 0.104 RESID 74 (R): C 176.848 176.848 177.557 -0.709 RESID 74 (R): CA 56.534 56.534 58.161 -1.627 RESID 74 (R): CB 30.710 30.710 30.068 0.642 RESID 74 (R): H 8.502 8.502 7.974 0.528 RESID 75 (G): N 111.362 111.362 105.281 6.081 RESID 75 (G): C 173.625 173.625 174.118 -0.493 RESID 75 (G): CA 45.276 45.276 44.566 0.710 RESID 75 (G): H 8.506 8.506 8.480 0.026 N HA C CA CB H RESID 2 (Q): 2.352 -0.163 0.312 -0.097 -0.098 0.030 RESID 3 (I): -3.380 -0.118 -0.789 0.302 0.656 0.365 RESID 4 (F): -1.183 0.281 -0.505 -0.755 1.155 0.390 RESID 5 (V): -2.368 -0.039 -0.219 -0.963 -0.234 0.299 RESID 6 (K): 0.248 0.033 1.747 0.503 -0.306 0.146 RESID 7 (T): 0.034 0.167 1.103 -0.169 -0.102 0.416 RESID 8 (L): -0.509 0.208 -0.335 -0.169 -0.694 0.849 RESID 9 (T): -2.189 0.220 -0.140 -1.290 -0.060 -0.092 RESID 10 (G): -1.611 ----- 0.782 1.101 ----- -0.015 RESID 11 (K): 3.172 -0.271 0.345 1.448 -0.532 -0.510 RESID 12 (T): 4.807 -0.072 -0.580 0.100 -0.396 0.300 RESID 13 (I): 0.754 -0.009 0.306 -0.266 0.483 0.461 RESID 14 (T): -2.367 -0.166 0.134 -0.189 0.179 0.239 RESID 15 (L): -1.255 0.026 -0.867 0.342 2.303 0.683 RESID 16 (E): -0.005 -0.593 -0.296 0.215 1.134 -0.494 RESID 17 (V): 0.646 -0.355 -0.596 -0.056 0.779 0.677 RESID 18 (E): -0.241 0.123 ----- 0.242 1.610 0.279 RESID 19 (P): ----- -0.133 -2.287 -0.022 -0.327 ----- RESID 20 (S): -6.597 -0.142 0.344 0.097 0.960 -1.064 RESID 21 (D): 1.554 0.031 0.331 -0.091 -0.937 0.323 RESID 22 (T): -0.876 0.332 2.261 -1.815 0.265 -0.084 RESID 23 (I): -4.328 -0.239 ----- -1.467 -3.297 -0.410 RESID 24 (E): ----- -0.056 0.135 0.631 -0.695 ----- RESID 25 (N): 4.401 -0.041 0.397 -0.008 -0.247 0.383 RESID 26 (V): 2.132 -0.184 0.245 0.754 -0.770 0.499 RESID 27 (K): 0.253 0.530 1.895 -0.074 1.929 0.585 RESID 28 (A): 0.341 0.007 0.413 0.260 -0.420 0.360 RESID 29 (K): 1.867 0.118 1.272 1.385 1.334 0.165 RESID 30 (I): 1.835 -0.199 0.702 0.801 -0.809 0.256 RESID 31 (Q): 3.688 -0.371 0.751 1.152 -0.673 0.731 RESID 32 (D): 1.121 -0.118 -0.453 0.661 0.232 0.441 RESID 33 (K): -2.706 -0.041 -0.528 0.496 1.011 -0.137 RESID 34 (E): -2.529 0.212 0.077 -1.424 2.760 0.628 RESID 35 (G): -0.199 ----- -0.397 0.522 ----- 0.654 RESID 36 (I): -1.813 -0.153 ----- 0.702 1.069 -1.407 RESID 37 (P): ----- -0.322 ----- -0.022 -0.041 ----- RESID 38 (P): ----- -0.409 1.074 0.881 1.073 ----- RESID 39 (D): -2.269 -0.122 -0.715 -0.660 -1.182 0.261 RESID 40 (Q): -0.004 0.093 -1.023 -1.096 0.806 0.037 RESID 41 (Q): -0.794 -0.948 -0.370 2.285 0.630 -0.550 RESID 42 (R): 2.667 -0.233 -0.089 0.284 -1.810 0.395 RESID 43 (L): -1.200 0.701 -0.331 -0.920 2.830 0.175 RESID 44 (I): -0.987 0.279 1.753 -2.108 -0.701 0.767 RESID 45 (F): -0.138 -0.054 -0.490 0.656 0.907 0.525 RESID 46 (A): 2.429 -0.040 0.067 -0.450 -0.280 0.145 RESID 47 (G): -0.129 ----- -2.208 1.232 ----- -0.003 RESID 48 (K): -3.615 0.081 -0.723 -0.628 1.167 0.217 RESID 49 (Q): -2.522 0.290 0.165 -0.748 0.865 0.120 RESID 50 (L): -1.865 0.333 0.858 0.995 -0.257 0.325 RESID 51 (E): -1.673 0.197 -1.565 -0.214 0.574 0.231 RESID 52 (D): -6.295 -0.066 ----- -1.510 0.265 -0.633 RESID 53 (G): ----- ----- -0.159 -0.533 ----- ----- RESID 54 (R): 0.058 0.260 -0.250 -1.406 1.759 -0.128 RESID 55 (T): -1.764 0.570 0.905 -0.646 1.198 0.822 RESID 56 (L): -3.740 0.058 1.576 0.019 -1.499 -0.499 RESID 57 (S): 0.397 -0.035 1.820 0.190 -0.223 0.203 RESID 58 (D): 2.679 -0.085 0.257 1.088 -0.441 0.362 RESID 59 (Y): -1.524 0.036 -0.671 0.436 2.113 -0.276 RESID 60 (N): 2.717 -0.118 0.091 -0.141 -0.122 0.500 RESID 61 (I): -1.295 -0.443 -0.919 1.914 0.074 -0.419 RESID 62 (Q): -3.070 0.077 0.620 -0.783 2.100 -0.234 RESID 63 (K): 2.598 -0.106 -0.888 0.506 0.622 0.129 RESID 64 (E): -2.728 -0.404 -0.606 0.862 -2.567 0.534 RESID 65 (S): 0.232 -0.002 -2.248 1.508 0.797 0.309 RESID 66 (T): -1.718 -0.374 -1.152 0.792 0.590 0.306 RESID 67 (L): 5.984 -0.358 -0.200 0.932 -0.865 0.866 RESID 68 (H): 0.938 -0.214 ----- 0.892 0.365 0.580 RESID 69 (L): 2.130 -0.257 -0.008 -0.005 -1.250 0.014 RESID 70 (V): 3.228 -0.294 -1.194 0.445 1.682 0.679 RESID 71 (L): -1.739 0.650 1.048 -1.439 -0.436 -0.256 RESID 72 (R): 2.789 -0.105 -0.859 -0.277 -0.311 0.848 RESID 73 (L): 7.235 0.154 -0.790 -0.876 3.151 -0.291 RESID 74 (R): 1.605 0.104 -0.709 -1.627 0.642 0.528 RESID 75 (G): 6.081 ----- -0.493 0.710 ----- 0.026 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 70 Average Difference: 0.005 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 80 Average Difference: 0.014 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 69 Average Difference: 0.075 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 75 Average Difference: -0.054 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 70 Average Difference: -0.303 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 70 Average Difference: -0.197 +/- 0.464 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 121.285 -1.220 RESID 1 (M): HA 4.646 4.646 4.738 -0.092 RESID 1 (M): C 172.845 172.845 174.604 -1.759 RESID 1 (M): CA 54.639 54.639 53.690 0.949 RESID 1 (M): CB 35.102 35.102 35.796 -0.694 RESID 1 (M): H 9.144 9.144 8.233 0.911 RESID 2 (Q): N 120.901 120.901 118.225 2.676 RESID 2 (Q): HA 5.363 5.363 5.556 -0.193 RESID 2 (Q): C 176.031 176.031 175.683 0.348 RESID 2 (Q): CA 54.298 54.298 54.097 0.201 RESID 2 (Q): CB 30.846 30.846 31.445 -0.599 RESID 2 (Q): H 8.374 8.374 8.287 0.087 RESID 3 (I): N 114.155 114.155 115.329 -1.174 RESID 3 (I): HA 4.155 4.155 4.227 -0.072 RESID 3 (I): C 172.420 172.420 173.208 -0.788 RESID 3 (I): CA 59.485 59.485 59.578 -0.093 RESID 3 (I): CB 41.975 41.975 41.478 0.497 RESID 3 (I): H 8.304 8.304 7.896 0.408 RESID 4 (F): N 118.637 118.637 120.906 -2.269 RESID 4 (F): HA 5.491 5.491 4.967 0.524 RESID 4 (F): C 174.783 174.783 175.089 -0.306 RESID 4 (F): CA 55.216 55.216 55.753 -0.537 RESID 4 (F): CB 41.068 41.068 39.088 1.980 RESID 4 (F): H 8.591 8.591 8.213 0.378 RESID 5 (V): N 122.329 122.329 125.386 -3.057 RESID 5 (V): HA 4.687 4.687 4.459 0.228 RESID 5 (V): C 174.507 174.507 174.870 -0.363 RESID 5 (V): CA 60.687 60.687 61.947 -1.260 RESID 5 (V): CB 33.524 33.524 32.264 1.260 RESID 5 (V): H 9.353 9.353 9.112 0.241 RESID 6 (K): N 128.507 128.507 129.540 -1.033 RESID 6 (K): HA 5.447 5.447 5.245 0.202 RESID 6 (K): C 177.564 177.564 176.609 0.955 RESID 6 (K): CA 54.528 54.528 54.405 0.123 RESID 6 (K): CB 35.446 35.446 35.415 0.031 RESID 6 (K): H 9.143 9.143 9.012 0.131 RESID 7 (T): N 115.899 115.899 116.829 -0.930 RESID 7 (T): HA 5.172 5.172 4.625 0.547 RESID 7 (T): C 177.067 177.067 176.049 1.018 RESID 7 (T): CA 60.535 60.535 61.544 -1.009 RESID 7 (T): CB 70.474 70.474 70.184 0.290 RESID 7 (T): H 8.903 8.903 8.696 0.207 RESID 8 (L): N 119.810 119.810 119.543 0.267 RESID 8 (L): HA 4.417 4.417 4.214 0.203 RESID 8 (L): C 178.319 178.319 178.618 -0.299 RESID 8 (L): CA 56.884 56.884 57.363 -0.479 RESID 8 (L): CB 40.955 40.955 41.492 -0.537 RESID 8 (L): H 9.348 9.348 8.560 0.788 RESID 9 (T): N 104.851 104.851 107.615 -2.764 RESID 9 (T): HA 4.463 4.463 4.222 0.241 RESID 9 (T): C 175.508 175.508 175.818 -0.310 RESID 9 (T): CA 61.082 61.082 62.769 -1.687 RESID 9 (T): CB 68.889 68.889 69.058 -0.169 RESID 9 (T): H 7.634 7.634 7.790 -0.156 RESID 10 (G): N 108.799 108.799 111.023 -2.224 RESID 10 (G): C 174.073 174.073 173.298 0.775 RESID 10 (G): CA 45.887 45.887 44.747 1.140 RESID 10 (G): H 7.672 7.672 7.670 0.002 RESID 11 (K): N 123.011 123.011 120.571 2.440 RESID 11 (K): HA 4.387 4.387 4.502 -0.115 RESID 11 (K): C 175.797 175.797 175.397 0.400 RESID 11 (K): CA 56.519 56.519 55.560 0.959 RESID 11 (K): CB 33.470 33.470 33.745 -0.275 RESID 11 (K): H 7.483 7.483 7.843 -0.360 RESID 12 (T): N 121.542 121.542 117.035 4.507 RESID 12 (T): HA 5.022 5.022 4.455 0.567 RESID 12 (T): C 173.927 173.927 174.122 -0.195 RESID 12 (T): CA 62.410 62.410 62.378 0.032 RESID 12 (T): CB 69.978 69.978 69.936 0.042 RESID 12 (T): H 8.701 8.701 8.374 0.327 RESID 13 (I): N 129.326 129.326 129.881 -0.555 RESID 13 (I): HA 4.410 4.410 4.401 0.009 RESID 13 (I): C 175.089 175.089 175.013 0.076 RESID 13 (I): CA 60.205 60.205 60.119 0.086 RESID 13 (I): CB 40.989 40.989 39.074 1.915 RESID 13 (I): H 9.673 9.673 8.852 0.821 RESID 14 (T): N 122.917 122.917 125.892 -2.975 RESID 14 (T): HA 4.902 4.902 5.267 -0.365 RESID 14 (T): C 173.735 173.735 173.551 0.184 RESID 14 (T): CA 62.295 62.295 62.232 0.063 RESID 14 (T): CB 69.562 69.562 69.597 -0.035 RESID 14 (T): H 8.788 8.788 8.570 0.218 RESID 15 (L): N 125.286 125.286 126.616 -1.330 RESID 15 (L): HA 4.761 4.761 4.706 0.055 RESID 15 (L): C 174.822 174.822 175.844 -1.022 RESID 15 (L): CA 52.774 52.774 52.261 0.513 RESID 15 (L): CB 46.774 46.774 44.018 2.756 RESID 15 (L): H 8.738 8.738 8.190 0.548 RESID 16 (E): N 122.011 122.011 122.444 -0.433 RESID 16 (E): HA 4.874 4.874 5.088 -0.214 RESID 16 (E): C 175.895 175.895 175.459 0.436 RESID 16 (E): CA 55.463 55.463 54.645 0.818 RESID 16 (E): CB 30.423 30.423 28.541 1.881 RESID 16 (E): H 8.193 8.193 8.613 -0.420 RESID 17 (V): N 116.809 116.809 116.181 0.628 RESID 17 (V): HA 4.723 4.723 4.108 0.615 RESID 17 (V): C 173.790 173.790 174.575 -0.785 RESID 17 (V): CA 58.699 58.699 58.786 -0.087 RESID 17 (V): CB 36.531 36.531 35.406 1.125 RESID 17 (V): H 8.812 8.812 7.854 0.958 RESID 18 (E): N 118.350 118.350 120.158 -1.808 RESID 18 (E): HA 4.936 4.936 4.604 0.332 RESID 18 (E): CA 53.469 53.469 53.656 -0.186 RESID 18 (E): CB 31.329 31.329 28.753 2.576 RESID 18 (E): H 8.549 8.549 7.770 0.779 RESID 19 (P): HA 4.083 4.083 4.163 -0.080 RESID 19 (P): C 175.250 175.250 177.433 -2.183 RESID 19 (P): CA 65.476 65.476 65.443 0.033 RESID 19 (P): CB 31.840 31.840 31.841 -0.001 RESID 20 (S): N 103.757 103.757 109.730 -5.973 RESID 20 (S): HA 4.342 4.342 4.468 -0.126 RESID 20 (S): C 174.574 174.574 174.608 -0.034 RESID 20 (S): CA 57.351 57.351 57.276 0.075 RESID 20 (S): CB 63.368 63.368 62.388 0.980 RESID 20 (S): H 7.071 7.071 8.065 -0.994 RESID 21 (D): N 123.881 123.881 122.427 1.454 RESID 21 (D): HA 4.643 4.643 4.551 0.092 RESID 21 (D): C 176.320 176.320 176.398 -0.078 RESID 21 (D): CA 55.976 55.976 56.236 -0.260 RESID 21 (D): CB 40.935 40.935 42.027 -1.092 RESID 21 (D): H 8.019 8.019 7.613 0.406 RESID 22 (T): N 109.189 109.189 109.597 -0.408 RESID 22 (T): HA 4.879 4.879 4.436 0.443 RESID 22 (T): C 176.720 176.720 174.125 2.595 RESID 22 (T): CA 59.607 59.607 61.029 -1.423 RESID 22 (T): CB 71.138 71.138 70.430 0.708 RESID 22 (T): H 7.872 7.872 7.874 -0.002 RESID 23 (I): N 121.391 121.391 125.505 -4.114 RESID 23 (I): HA 3.611 3.611 3.795 -0.184 RESID 23 (I): CA 62.184 62.184 63.906 -1.722 RESID 23 (I): CB 34.272 34.272 37.519 -3.247 RESID 23 (I): H 8.581 8.581 9.033 -0.452 RESID 24 (E): HA 3.861 3.861 3.944 -0.083 RESID 24 (E): C 178.944 178.944 178.854 0.090 RESID 24 (E): CA 60.514 60.514 59.642 0.872 RESID 24 (E): CB 28.719 28.719 29.437 -0.718 RESID 25 (N): N 121.433 121.433 117.651 3.782 RESID 25 (N): HA 4.521 4.521 4.546 -0.025 RESID 25 (N): C 178.260 178.260 177.734 0.526 RESID 25 (N): CA 55.941 55.941 55.995 -0.054 RESID 25 (N): CB 38.342 38.342 38.663 -0.321 RESID 25 (N): H 7.920 7.920 7.415 0.505 RESID 26 (V): N 122.450 122.450 120.364 2.086 RESID 26 (V): HA 3.360 3.360 3.498 -0.138 RESID 26 (V): C 177.758 177.758 177.688 0.070 RESID 26 (V): CA 67.678 67.678 66.622 1.056 RESID 26 (V): CB 30.844 30.844 31.667 -0.823 RESID 26 (V): H 8.129 8.129 7.751 0.378 RESID 27 (K): N 119.093 119.093 117.575 1.518 RESID 27 (K): HA 4.607 4.607 4.060 0.547 RESID 27 (K): C 180.552 180.552 178.592 1.960 RESID 27 (K): CA 59.233 59.233 59.166 0.067 RESID 27 (K): CB 33.744 33.744 31.712 2.032 RESID 27 (K): H 8.606 8.606 7.970 0.636 RESID 28 (A): N 123.538 123.538 123.123 0.415 RESID 28 (A): HA 4.141 4.141 4.156 -0.015 RESID 28 (A): C 180.203 180.203 179.812 0.391 RESID 28 (A): CA 55.264 55.264 54.935 0.329 RESID 28 (A): CB 17.759 17.759 18.215 -0.456 RESID 28 (A): H 8.018 8.018 7.686 0.332 RESID 29 (K): N 120.634 120.634 118.580 2.054 RESID 29 (K): HA 4.169 4.169 4.101 0.068 RESID 29 (K): C 180.295 180.295 178.865 1.430 RESID 29 (K): CA 59.799 59.799 57.766 2.033 RESID 29 (K): CB 33.413 33.413 31.935 1.478 RESID 29 (K): H 7.970 7.970 7.847 0.123 RESID 30 (I): N 121.554 121.554 120.770 0.784 RESID 30 (I): HA 3.465 3.465 3.617 -0.152 RESID 30 (I): C 178.109 178.109 177.473 0.636 RESID 30 (I): CA 66.240 66.240 65.715 0.525 RESID 30 (I): CB 36.819 36.819 37.780 -0.961 RESID 30 (I): H 8.277 8.277 8.049 0.228 RESID 31 (Q): N 123.668 123.668 118.896 4.772 RESID 31 (Q): HA 3.805 3.805 4.072 -0.267 RESID 31 (Q): C 178.933 178.933 178.253 0.680 RESID 31 (Q): CA 60.057 60.057 58.934 1.123 RESID 31 (Q): CB 27.806 27.806 28.432 -0.626 RESID 31 (Q): H 8.533 8.533 7.738 0.795 RESID 32 (D): N 120.284 120.284 118.762 1.522 RESID 32 (D): HA 4.299 4.299 4.442 -0.143 RESID 32 (D): C 177.413 177.413 177.907 -0.494 RESID 32 (D): CA 57.518 57.518 56.735 0.783 RESID 32 (D): CB 41.119 41.119 40.950 0.169 RESID 32 (D): H 8.183 8.183 7.739 0.444 RESID 33 (K): N 115.735 115.735 119.271 -3.536 RESID 33 (K): HA 4.255 4.255 4.329 -0.074 RESID 33 (K): C 177.920 177.920 178.494 -0.574 RESID 33 (K): CA 58.388 58.388 57.796 0.592 RESID 33 (K): CB 34.010 34.010 32.772 1.238 RESID 33 (K): H 7.519 7.519 7.836 -0.317 RESID 34 (E): N 113.992 113.992 118.205 -4.213 RESID 34 (E): HA 4.545 4.545 4.314 0.231 RESID 34 (E): C 177.854 177.854 177.882 -0.028 RESID 34 (E): CA 55.330 55.330 56.609 -1.279 RESID 34 (E): CB 33.286 33.286 30.219 3.067 RESID 34 (E): H 8.664 8.664 7.947 0.717 RESID 35 (G): N 109.282 109.282 108.761 0.521 RESID 35 (G): C 173.957 173.957 173.874 0.083 RESID 35 (G): CA 45.960 45.960 45.284 0.676 RESID 35 (G): H 8.517 8.517 7.932 0.585 RESID 36 (I): N 120.580 120.580 121.650 -1.070 RESID 36 (I): HA 4.359 4.359 4.526 -0.167 RESID 36 (I): CA 57.857 57.857 57.328 0.529 RESID 36 (I): CB 40.555 40.555 39.201 1.354 RESID 36 (I): H 6.130 6.130 7.412 -1.282 RESID 37 (P): HA 4.605 4.605 4.899 -0.294 RESID 37 (P): CA 61.614 61.614 61.514 0.100 RESID 37 (P): CB 31.683 31.683 31.776 -0.092 RESID 38 (P): HA 4.102 4.102 4.180 -0.078 RESID 38 (P): C 178.383 178.383 177.836 0.547 RESID 38 (P): CA 66.064 66.064 65.471 0.593 RESID 38 (P): CB 32.891 32.891 32.009 0.882 RESID 39 (D): N 113.741 113.741 116.744 -3.003 RESID 39 (D): HA 4.358 4.358 4.432 -0.074 RESID 39 (D): C 177.038 177.038 178.559 -1.521 RESID 39 (D): CA 55.686 55.686 57.145 -1.458 RESID 39 (D): CB 39.711 39.711 40.867 -1.156 RESID 39 (D): H 8.538 8.538 8.418 0.120 RESID 40 (Q): N 117.382 117.382 117.864 -0.482 RESID 40 (Q): HA 4.436 4.436 4.297 0.139 RESID 40 (Q): C 175.221 175.221 176.042 -0.821 RESID 40 (Q): CA 55.517 55.517 56.700 -1.183 RESID 40 (Q): CB 30.278 30.278 29.283 0.995 RESID 40 (Q): H 7.799 7.799 7.720 0.079 RESID 41 (Q): N 117.867 117.867 117.971 -0.104 RESID 41 (Q): HA 4.080 4.080 5.140 -1.060 RESID 41 (Q): C 175.508 175.508 176.057 -0.549 RESID 41 (Q): CA 56.774 56.774 54.404 2.370 RESID 41 (Q): CB 30.787 30.787 30.594 0.193 RESID 41 (Q): H 7.453 7.453 7.742 -0.289 RESID 42 (R): N 124.860 124.860 120.958 3.902 RESID 42 (R): HA 4.464 4.464 4.657 -0.193 RESID 42 (R): C 174.052 174.052 174.139 -0.087 RESID 42 (R): CA 55.288 55.288 55.024 0.264 RESID 42 (R): CB 32.241 32.241 34.094 -1.853 RESID 42 (R): H 8.706 8.706 8.533 0.173 RESID 43 (L): N 125.126 125.126 127.612 -2.486 RESID 43 (L): HA 5.368 5.368 4.722 0.646 RESID 43 (L): C 175.602 175.602 174.999 0.603 RESID 43 (L): CA 53.272 53.272 54.385 -1.113 RESID 43 (L): CB 45.274 45.274 44.177 1.097 RESID 43 (L): H 8.926 8.926 8.693 0.233 RESID 44 (I): N 123.154 123.154 126.408 -3.254 RESID 44 (I): HA 5.112 5.112 4.964 0.148 RESID 44 (I): C 175.539 175.539 173.734 1.805 RESID 44 (I): CA 58.541 58.541 60.366 -1.825 RESID 44 (I): CB 41.357 41.357 41.679 -0.322 RESID 44 (I): H 9.229 9.229 8.700 0.529 RESID 45 (F): N 125.993 125.993 126.252 -0.259 RESID 45 (F): HA 4.993 4.993 5.007 -0.014 RESID 45 (F): C 173.984 173.984 174.517 -0.533 RESID 45 (F): CA 57.392 57.392 56.920 0.471 RESID 45 (F): CB 44.079 44.079 43.192 0.887 RESID 45 (F): H 8.988 8.988 8.356 0.632 RESID 46 (A): N 131.754 131.754 129.191 2.563 RESID 46 (A): HA 3.676 3.676 3.743 -0.067 RESID 46 (A): C 177.431 177.431 177.183 0.248 RESID 46 (A): CA 52.448 52.448 52.880 -0.432 RESID 46 (A): CB 16.765 16.765 17.172 -0.407 RESID 46 (A): H 8.777 8.777 8.559 0.218 RESID 47 (G): N 102.476 102.476 102.871 -0.395 RESID 47 (G): C 172.195 172.195 174.222 -2.027 RESID 47 (G): CA 46.215 46.215 45.106 1.109 RESID 47 (G): H 8.496 8.496 8.326 0.170 RESID 48 (K): N 118.026 118.026 120.146 -2.120 RESID 48 (K): HA 4.650 4.650 4.614 0.036 RESID 48 (K): C 174.462 174.462 174.933 -0.471 RESID 48 (K): CA 54.347 54.347 54.735 -0.388 RESID 48 (K): CB 35.224 35.224 34.680 0.544 RESID 48 (K): H 7.838 7.838 7.519 0.319 RESID 49 (Q): N 121.979 121.979 123.987 -2.008 RESID 49 (Q): HA 4.781 4.781 4.482 0.299 RESID 49 (Q): C 175.644 175.644 175.540 0.104 RESID 49 (Q): CA 54.761 54.761 55.617 -0.856 RESID 49 (Q): CB 30.450 30.450 29.432 1.018 RESID 49 (Q): H 8.794 8.794 8.645 0.149 RESID 50 (L): N 126.623 126.623 128.207 -1.584 RESID 50 (L): HA 3.995 3.995 3.725 0.270 RESID 50 (L): C 176.618 176.618 175.691 0.927 RESID 50 (L): CA 54.698 54.698 53.937 0.761 RESID 50 (L): CB 41.067 41.067 41.673 -0.606 RESID 50 (L): H 8.578 8.578 8.522 0.056 RESID 51 (E): N 123.491 123.491 124.159 -0.668 RESID 51 (E): HA 4.498 4.498 4.355 0.143 RESID 51 (E): C 175.448 175.448 176.973 -1.525 RESID 51 (E): CA 55.734 55.734 55.797 -0.063 RESID 51 (E): CB 32.008 32.008 31.558 0.450 RESID 51 (E): H 8.413 8.413 7.925 0.488 RESID 52 (D): N 120.516 120.516 126.392 -5.876 RESID 52 (D): HA 4.338 4.338 4.490 -0.152 RESID 52 (D): CA 56.735 56.735 57.700 -0.965 RESID 52 (D): CB 40.710 40.710 40.514 0.196 RESID 52 (D): H 8.177 8.177 8.757 -0.580 RESID 53 (G): C 174.769 174.769 174.959 -0.190 RESID 53 (G): CA 45.178 45.178 45.324 -0.146 RESID 54 (R): N 119.448 119.448 119.142 0.306 RESID 54 (R): HA 4.691 4.691 4.477 0.214 RESID 54 (R): C 175.346 175.346 175.415 -0.069 RESID 54 (R): CA 54.363 54.363 55.452 -1.089 RESID 54 (R): CB 32.727 32.727 31.281 1.446 RESID 54 (R): H 7.469 7.469 7.497 -0.028 RESID 55 (T): N 108.975 108.975 110.568 -1.593 RESID 55 (T): HA 5.214 5.214 4.653 0.561 RESID 55 (T): C 176.503 176.503 175.375 1.128 RESID 55 (T): CA 59.748 59.748 60.382 -0.634 RESID 55 (T): CB 72.442 72.442 71.350 1.091 RESID 55 (T): H 8.861 8.861 8.051 0.810 RESID 56 (L): N 117.898 117.898 121.649 -3.751 RESID 56 (L): HA 4.027 4.027 3.919 0.108 RESID 56 (L): C 180.695 180.695 178.960 1.735 RESID 56 (L): CA 58.627 58.627 58.458 0.169 RESID 56 (L): CB 40.250 40.250 41.642 -1.391 RESID 56 (L): H 8.210 8.210 8.487 -0.277 RESID 57 (S): N 113.360 113.360 113.134 0.226 RESID 57 (S): HA 4.228 4.228 4.252 -0.024 RESID 57 (S): C 178.231 178.231 176.180 2.051 RESID 57 (S): CA 61.123 61.123 60.952 0.171 RESID 57 (S): CB 62.379 62.379 62.857 -0.478 RESID 57 (S): H 8.346 8.346 8.150 0.196 RESID 58 (D): N 124.637 124.637 121.413 3.224 RESID 58 (D): HA 4.257 4.257 4.325 -0.068 RESID 58 (D): C 177.422 177.422 177.116 0.306 RESID 58 (D): CA 57.406 57.406 56.263 1.143 RESID 58 (D): CB 40.387 40.387 40.796 -0.409 RESID 58 (D): H 7.934 7.934 7.637 0.297 RESID 59 (Y): N 115.716 115.716 117.683 -1.967 RESID 59 (Y): HA 4.630 4.630 4.536 0.094 RESID 59 (Y): C 174.684 174.684 175.137 -0.453 RESID 59 (Y): CA 58.393 58.393 58.172 0.221 RESID 59 (Y): CB 40.033 40.033 38.207 1.826 RESID 59 (Y): H 7.251 7.251 7.630 -0.379 RESID 60 (N): N 115.950 115.950 113.268 2.682 RESID 60 (N): HA 4.335 4.335 4.410 -0.075 RESID 60 (N): C 174.293 174.293 174.370 -0.077 RESID 60 (N): CA 54.207 54.207 54.692 -0.485 RESID 60 (N): CB 37.415 37.415 37.157 0.258 RESID 60 (N): H 8.158 8.158 7.672 0.486 RESID 61 (I): N 119.182 119.182 119.845 -0.663 RESID 61 (I): HA 3.345 3.345 3.651 -0.306 RESID 61 (I): C 174.354 174.354 174.792 -0.438 RESID 61 (I): CA 62.785 62.785 61.465 1.320 RESID 61 (I): CB 36.807 36.807 37.667 -0.860 RESID 61 (I): H 7.288 7.288 7.790 -0.502 RESID 62 (Q): N 125.061 125.061 126.519 -1.458 RESID 62 (Q): HA 4.473 4.473 4.659 -0.186 RESID 62 (Q): C 175.499 175.499 174.484 1.015 RESID 62 (Q): CA 53.560 53.560 53.414 0.146 RESID 62 (Q): CB 31.788 31.788 30.811 0.977 RESID 62 (Q): H 7.639 7.639 8.260 -0.621 RESID 63 (K): N 120.334 120.334 118.541 1.793 RESID 63 (K): HA 3.925 3.925 4.090 -0.165 RESID 63 (K): C 176.002 176.002 176.620 -0.618 RESID 63 (K): CA 58.170 58.170 57.672 0.498 RESID 63 (K): CB 32.554 32.554 32.043 0.511 RESID 63 (K): H 8.435 8.435 8.387 0.048 RESID 64 (E): N 115.237 115.237 119.548 -4.311 RESID 64 (E): HA 3.320 3.320 3.386 -0.066 RESID 64 (E): C 175.195 175.195 176.066 -0.871 RESID 64 (E): CA 58.469 58.469 57.214 1.255 RESID 64 (E): CB 26.047 26.047 28.463 -2.416 RESID 64 (E): H 9.287 9.287 8.695 0.592 RESID 65 (S): N 115.316 115.316 115.587 -0.271 RESID 65 (S): HA 4.580 4.580 4.574 0.006 RESID 65 (S): C 171.967 171.967 174.353 -2.386 RESID 65 (S): CA 61.101 61.101 59.541 1.560 RESID 65 (S): CB 64.915 64.915 63.816 1.099 RESID 65 (S): H 7.759 7.759 7.544 0.215 RESID 66 (T): N 117.579 117.579 120.354 -2.775 RESID 66 (T): HA 5.248 5.248 5.545 -0.297 RESID 66 (T): C 173.440 173.440 174.720 -1.280 RESID 66 (T): CA 62.453 62.453 62.161 0.292 RESID 66 (T): CB 70.381 70.381 69.461 0.920 RESID 66 (T): H 8.676 8.676 8.561 0.115 RESID 67 (L): N 127.831 127.831 120.922 6.909 RESID 67 (L): HA 4.984 4.984 5.406 -0.422 RESID 67 (L): C 175.134 175.134 175.136 -0.002 RESID 67 (L): CA 53.969 53.969 53.119 0.850 RESID 67 (L): CB 44.366 44.366 45.284 -0.918 RESID 67 (L): H 9.337 9.337 8.756 0.581 RESID 68 (H): N 119.168 119.168 118.026 1.142 RESID 68 (H): HA 5.332 5.332 5.643 -0.311 RESID 68 (H): CA 56.481 56.481 55.089 1.392 RESID 68 (H): CB 32.569 32.569 32.702 -0.133 RESID 68 (H): H 9.125 9.125 8.790 0.335 RESID 69 (L): N 124.015 124.015 123.454 0.561 RESID 69 (L): HA 5.091 5.091 5.167 -0.076 RESID 69 (L): C 174.275 174.275 174.396 -0.121 RESID 69 (L): CA 53.534 53.534 53.038 0.496 RESID 69 (L): CB 44.574 44.574 45.146 -0.572 RESID 69 (L): H 8.516 8.516 8.582 -0.066 RESID 70 (V): N 129.337 129.337 125.770 3.567 RESID 70 (V): HA 4.118 4.118 4.476 -0.358 RESID 70 (V): C 173.580 173.580 174.722 -1.142 RESID 70 (V): CA 61.357 61.357 60.509 0.848 RESID 70 (V): CB 34.702 34.702 33.725 0.977 RESID 70 (V): H 9.221 9.221 8.622 0.599 RESID 71 (L): N 126.166 126.166 126.896 -0.730 RESID 71 (L): HA 5.112 5.112 4.840 0.272 RESID 71 (L): C 177.924 177.924 177.012 0.912 RESID 71 (L): CA 53.799 53.799 54.570 -0.771 RESID 71 (L): CB 42.032 42.032 43.458 -1.426 RESID 71 (L): H 8.465 8.465 8.582 -0.117 RESID 72 (R): N 124.879 124.879 121.181 3.698 RESID 72 (R): HA 4.315 4.315 4.541 -0.226 RESID 72 (R): C 175.200 175.200 176.062 -0.862 RESID 72 (R): CA 56.108 56.108 55.983 0.125 RESID 72 (R): CB 31.412 31.412 31.826 -0.414 RESID 72 (R): H 8.975 8.975 8.478 0.497 RESID 73 (L): N 123.827 123.827 117.220 6.607 RESID 73 (L): HA 4.360 4.360 4.047 0.313 RESID 73 (L): C 177.545 177.545 177.810 -0.265 RESID 73 (L): CA 54.862 54.862 55.673 -0.812 RESID 73 (L): CB 42.349 42.349 40.294 2.055 RESID 73 (L): H 8.168 8.168 8.444 -0.276 RESID 74 (R): N 122.614 122.614 120.206 2.408 RESID 74 (R): HA 4.256 4.256 4.258 -0.002 RESID 74 (R): C 176.848 176.848 177.057 -0.209 RESID 74 (R): CA 56.534 56.534 57.284 -0.750 RESID 74 (R): CB 30.710 30.710 30.459 0.251 RESID 74 (R): H 8.502 8.502 7.783 0.719 RESID 75 (G): N 111.362 111.362 107.112 4.250 RESID 75 (G): C 173.625 173.625 173.297 0.328 RESID 75 (G): CA 45.276 45.276 44.414 0.862 RESID 75 (G): H 8.506 8.506 8.406 0.100 N HA C CA CB H RESID 2 (Q): 2.676 -0.193 0.348 0.201 -0.599 0.087 RESID 3 (I): -1.174 -0.072 -0.788 -0.093 0.497 0.408 RESID 4 (F): -2.269 0.524 -0.306 -0.537 1.980 0.378 RESID 5 (V): -3.057 0.228 -0.363 -1.260 1.260 0.241 RESID 6 (K): -1.033 0.202 0.955 0.123 0.031 0.131 RESID 7 (T): -0.930 0.547 1.018 -1.009 0.290 0.207 RESID 8 (L): 0.267 0.203 -0.299 -0.479 -0.537 0.788 RESID 9 (T): -2.764 0.241 -0.310 -1.687 -0.169 -0.156 RESID 10 (G): -2.224 ----- 0.775 1.140 ----- 0.002 RESID 11 (K): 2.440 -0.115 0.400 0.959 -0.275 -0.360 RESID 12 (T): 4.507 0.567 -0.195 0.032 0.042 0.327 RESID 13 (I): -0.555 0.009 0.076 0.086 1.915 0.821 RESID 14 (T): -2.975 -0.365 0.184 0.063 -0.035 0.218 RESID 15 (L): -1.330 0.055 -1.022 0.513 2.756 0.548 RESID 16 (E): -0.433 -0.214 0.436 0.818 1.881 -0.420 RESID 17 (V): 0.628 0.615 -0.785 -0.087 1.125 0.958 RESID 18 (E): -1.808 0.332 ----- -0.186 2.576 0.779 RESID 19 (P): ----- -0.080 -2.183 0.033 -0.001 ----- RESID 20 (S): -5.973 -0.126 -0.034 0.075 0.980 -0.994 RESID 21 (D): 1.454 0.092 -0.078 -0.260 -1.092 0.406 RESID 22 (T): -0.408 0.443 2.595 -1.423 0.708 -0.002 RESID 23 (I): -4.114 -0.184 ----- -1.722 -3.247 -0.452 RESID 24 (E): ----- -0.083 0.090 0.872 -0.718 ----- RESID 25 (N): 3.782 -0.025 0.526 -0.054 -0.321 0.505 RESID 26 (V): 2.086 -0.138 0.070 1.056 -0.823 0.378 RESID 27 (K): 1.518 0.547 1.960 0.067 2.032 0.636 RESID 28 (A): 0.415 -0.015 0.391 0.329 -0.456 0.332 RESID 29 (K): 2.054 0.068 1.430 2.033 1.478 0.123 RESID 30 (I): 0.784 -0.152 0.636 0.525 -0.961 0.228 RESID 31 (Q): 4.772 -0.267 0.680 1.123 -0.626 0.795 RESID 32 (D): 1.522 -0.143 -0.494 0.783 0.169 0.444 RESID 33 (K): -3.536 -0.074 -0.574 0.592 1.238 -0.317 RESID 34 (E): -4.213 0.231 -0.028 -1.279 3.067 0.717 RESID 35 (G): 0.521 ----- 0.083 0.676 ----- 0.585 RESID 36 (I): -1.070 -0.167 ----- 0.529 1.354 -1.282 RESID 37 (P): ----- -0.294 ----- 0.100 -0.092 ----- RESID 38 (P): ----- -0.078 0.547 0.593 0.882 ----- RESID 39 (D): -3.003 -0.074 -1.521 -1.458 -1.156 0.120 RESID 40 (Q): -0.482 0.139 -0.821 -1.183 0.995 0.079 RESID 41 (Q): -0.104 -1.060 -0.549 2.370 0.193 -0.289 RESID 42 (R): 3.902 -0.193 -0.087 0.264 -1.853 0.173 RESID 43 (L): -2.486 0.646 0.603 -1.113 1.097 0.233 RESID 44 (I): -3.254 0.148 1.805 -1.825 -0.322 0.529 RESID 45 (F): -0.259 -0.014 -0.533 0.471 0.887 0.632 RESID 46 (A): 2.563 -0.067 0.248 -0.432 -0.407 0.218 RESID 47 (G): -0.395 ----- -2.027 1.109 ----- 0.170 RESID 48 (K): -2.120 0.036 -0.471 -0.388 0.544 0.319 RESID 49 (Q): -2.008 0.299 0.104 -0.856 1.018 0.149 RESID 50 (L): -1.584 0.270 0.927 0.761 -0.606 0.056 RESID 51 (E): -0.668 0.143 -1.525 -0.063 0.450 0.488 RESID 52 (D): -5.876 -0.152 ----- -0.965 0.196 -0.580 RESID 53 (G): ----- ----- -0.190 -0.146 ----- ----- RESID 54 (R): 0.306 0.214 -0.069 -1.089 1.446 -0.028 RESID 55 (T): -1.593 0.561 1.128 -0.634 1.091 0.810 RESID 56 (L): -3.751 0.108 1.735 0.169 -1.391 -0.277 RESID 57 (S): 0.226 -0.024 2.051 0.171 -0.478 0.196 RESID 58 (D): 3.224 -0.068 0.306 1.143 -0.409 0.297 RESID 59 (Y): -1.967 0.094 -0.453 0.221 1.826 -0.379 RESID 60 (N): 2.682 -0.075 -0.077 -0.485 0.258 0.486 RESID 61 (I): -0.663 -0.306 -0.438 1.320 -0.860 -0.502 RESID 62 (Q): -1.458 -0.186 1.015 0.146 0.977 -0.621 RESID 63 (K): 1.793 -0.165 -0.618 0.498 0.511 0.048 RESID 64 (E): -4.311 -0.066 -0.871 1.255 -2.416 0.592 RESID 65 (S): -0.271 0.006 -2.386 1.560 1.099 0.215 RESID 66 (T): -2.775 -0.297 -1.280 0.292 0.920 0.115 RESID 67 (L): 6.909 -0.422 -0.002 0.850 -0.918 0.581 RESID 68 (H): 1.142 -0.311 ----- 1.392 -0.133 0.335 RESID 69 (L): 0.561 -0.076 -0.121 0.496 -0.572 -0.066 RESID 70 (V): 3.567 -0.358 -1.142 0.848 0.977 0.599 RESID 71 (L): -0.730 0.272 0.912 -0.771 -1.426 -0.117 RESID 72 (R): 3.698 -0.226 -0.862 0.125 -0.414 0.497 RESID 73 (L): 6.607 0.313 -0.265 -0.812 2.055 -0.276 RESID 74 (R): 2.408 -0.002 -0.209 -0.750 0.251 0.719 RESID 75 (G): 4.250 ----- 0.328 0.862 ----- 0.100 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 70 Average Difference: 0.108 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 80 Average Difference: -0.027 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 69 Average Difference: 0.020 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 75 Average Difference: -0.101 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 70 Average Difference: -0.272 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 70 Average Difference: -0.194 +/- 0.444 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 123.613 -3.548 RESID 1 (M): HA 4.646 4.646 4.645 0.001 RESID 1 (M): C 172.845 172.845 175.429 -2.584 RESID 1 (M): CA 54.639 54.639 53.923 0.716 RESID 1 (M): CB 35.102 35.102 33.848 1.254 RESID 1 (M): H 9.144 9.144 7.551 1.593 RESID 2 (Q): N 120.901 120.901 118.879 2.022 RESID 2 (Q): HA 5.363 5.363 5.636 -0.273 RESID 2 (Q): C 176.031 176.031 175.822 0.209 RESID 2 (Q): CA 54.298 54.298 54.369 -0.071 RESID 2 (Q): CB 30.846 30.846 31.114 -0.268 RESID 2 (Q): H 8.374 8.374 8.530 -0.156 RESID 3 (I): N 114.155 114.155 117.137 -2.982 RESID 3 (I): HA 4.155 4.155 4.554 -0.399 RESID 3 (I): C 172.420 172.420 173.518 -1.098 RESID 3 (I): CA 59.485 59.485 59.104 0.381 RESID 3 (I): CB 41.975 41.975 41.444 0.530 RESID 3 (I): H 8.304 8.304 7.945 0.359 RESID 4 (F): N 118.637 118.637 121.770 -3.133 RESID 4 (F): HA 5.491 5.491 4.733 0.758 RESID 4 (F): C 174.783 174.783 174.690 0.093 RESID 4 (F): CA 55.216 55.216 56.690 -1.474 RESID 4 (F): CB 41.068 41.068 39.508 1.560 RESID 4 (F): H 8.591 8.591 8.378 0.213 RESID 5 (V): N 122.329 122.329 124.885 -2.556 RESID 5 (V): HA 4.687 4.687 4.454 0.233 RESID 5 (V): C 174.507 174.507 174.675 -0.168 RESID 5 (V): CA 60.687 60.687 61.225 -0.538 RESID 5 (V): CB 33.524 33.524 32.602 0.922 RESID 5 (V): H 9.353 9.353 8.953 0.400 RESID 6 (K): N 128.507 128.507 129.901 -1.394 RESID 6 (K): HA 5.447 5.447 5.250 0.197 RESID 6 (K): C 177.564 177.564 176.489 1.075 RESID 6 (K): CA 54.528 54.528 53.883 0.645 RESID 6 (K): CB 35.446 35.446 34.889 0.557 RESID 6 (K): H 9.143 9.143 8.962 0.181 RESID 7 (T): N 115.899 115.899 117.585 -1.686 RESID 7 (T): HA 5.172 5.172 4.760 0.412 RESID 7 (T): C 177.067 177.067 175.854 1.213 RESID 7 (T): CA 60.535 60.535 61.635 -1.100 RESID 7 (T): CB 70.474 70.474 70.128 0.346 RESID 7 (T): H 8.903 8.903 8.461 0.442 RESID 8 (L): N 119.810 119.810 119.857 -0.047 RESID 8 (L): HA 4.417 4.417 4.260 0.157 RESID 8 (L): C 178.319 178.319 178.361 -0.042 RESID 8 (L): CA 56.884 56.884 57.242 -0.358 RESID 8 (L): CB 40.955 40.955 41.429 -0.474 RESID 8 (L): H 9.348 9.348 8.468 0.880 RESID 9 (T): N 104.851 104.851 107.753 -2.902 RESID 9 (T): HA 4.463 4.463 4.247 0.216 RESID 9 (T): C 175.508 175.508 175.771 -0.263 RESID 9 (T): CA 61.082 61.082 62.595 -1.513 RESID 9 (T): CB 68.889 68.889 68.850 0.039 RESID 9 (T): H 7.634 7.634 7.756 -0.122 RESID 10 (G): N 108.799 108.799 111.199 -2.400 RESID 10 (G): C 174.073 174.073 173.140 0.933 RESID 10 (G): CA 45.887 45.887 44.889 0.998 RESID 10 (G): H 7.672 7.672 7.651 0.021 RESID 11 (K): N 123.011 123.011 120.050 2.961 RESID 11 (K): HA 4.387 4.387 4.641 -0.254 RESID 11 (K): C 175.797 175.797 175.517 0.280 RESID 11 (K): CA 56.519 56.519 55.037 1.482 RESID 11 (K): CB 33.470 33.470 34.002 -0.532 RESID 11 (K): H 7.483 7.483 7.975 -0.492 RESID 12 (T): N 121.542 121.542 117.184 4.358 RESID 12 (T): HA 5.022 5.022 4.723 0.299 RESID 12 (T): C 173.927 173.927 174.225 -0.298 RESID 12 (T): CA 62.410 62.410 62.580 -0.170 RESID 12 (T): CB 69.978 69.978 69.991 -0.013 RESID 12 (T): H 8.701 8.701 8.434 0.267 RESID 13 (I): N 129.326 129.326 129.791 -0.465 RESID 13 (I): HA 4.410 4.410 4.343 0.067 RESID 13 (I): C 175.089 175.089 174.444 0.645 RESID 13 (I): CA 60.205 60.205 60.321 -0.116 RESID 13 (I): CB 40.989 40.989 39.769 1.220 RESID 13 (I): H 9.673 9.673 9.066 0.607 RESID 14 (T): N 122.917 122.917 124.927 -2.010 RESID 14 (T): HA 4.902 4.902 5.215 -0.313 RESID 14 (T): C 173.735 173.735 173.557 0.178 RESID 14 (T): CA 62.295 62.295 61.808 0.487 RESID 14 (T): CB 69.562 69.562 69.580 -0.018 RESID 14 (T): H 8.788 8.788 8.401 0.387 RESID 15 (L): N 125.286 125.286 123.819 1.467 RESID 15 (L): HA 4.761 4.761 4.694 0.067 RESID 15 (L): C 174.822 174.822 175.595 -0.773 RESID 15 (L): CA 52.774 52.774 52.344 0.430 RESID 15 (L): CB 46.774 46.774 44.371 2.403 RESID 15 (L): H 8.738 8.738 7.976 0.762 RESID 16 (E): N 122.011 122.011 121.952 0.059 RESID 16 (E): HA 4.874 4.874 5.202 -0.328 RESID 16 (E): C 175.895 175.895 176.273 -0.378 RESID 16 (E): CA 55.463 55.463 54.631 0.832 RESID 16 (E): CB 30.423 30.423 28.262 2.161 RESID 16 (E): H 8.193 8.193 8.739 -0.546 RESID 17 (V): N 116.809 116.809 117.064 -0.255 RESID 17 (V): HA 4.723 4.723 4.690 0.033 RESID 17 (V): C 173.790 173.790 174.487 -0.697 RESID 17 (V): CA 58.699 58.699 58.884 -0.185 RESID 17 (V): CB 36.531 36.531 35.531 1.000 RESID 17 (V): H 8.812 8.812 8.168 0.644 RESID 18 (E): N 118.350 118.350 118.697 -0.347 RESID 18 (E): HA 4.936 4.936 4.681 0.255 RESID 18 (E): CA 53.469 53.469 53.060 0.409 RESID 18 (E): CB 31.329 31.329 29.375 1.954 RESID 18 (E): H 8.549 8.549 8.382 0.167 RESID 19 (P): HA 4.083 4.083 4.279 -0.196 RESID 19 (P): C 175.250 175.250 177.238 -1.988 RESID 19 (P): CA 65.476 65.476 65.458 0.018 RESID 19 (P): CB 31.840 31.840 32.013 -0.173 RESID 20 (S): N 103.757 103.757 109.038 -5.281 RESID 20 (S): HA 4.342 4.342 4.390 -0.048 RESID 20 (S): C 174.574 174.574 174.543 0.031 RESID 20 (S): CA 57.351 57.351 57.673 -0.322 RESID 20 (S): CB 63.368 63.368 62.470 0.898 RESID 20 (S): H 7.071 7.071 7.819 -0.748 RESID 21 (D): N 123.881 123.881 123.535 0.346 RESID 21 (D): HA 4.643 4.643 4.466 0.177 RESID 21 (D): C 176.320 176.320 175.889 0.431 RESID 21 (D): CA 55.976 55.976 56.058 -0.082 RESID 21 (D): CB 40.935 40.935 41.913 -0.978 RESID 21 (D): H 8.019 8.019 7.608 0.411 RESID 22 (T): N 109.189 109.189 111.171 -1.982 RESID 22 (T): HA 4.879 4.879 4.505 0.374 RESID 22 (T): C 176.720 176.720 173.975 2.745 RESID 22 (T): CA 59.607 59.607 61.380 -1.773 RESID 22 (T): CB 71.138 71.138 70.314 0.824 RESID 22 (T): H 7.872 7.872 7.932 -0.060 RESID 23 (I): N 121.391 121.391 127.179 -5.788 RESID 23 (I): HA 3.611 3.611 3.800 -0.189 RESID 23 (I): CA 62.184 62.184 64.039 -1.855 RESID 23 (I): CB 34.272 34.272 37.475 -3.203 RESID 23 (I): H 8.581 8.581 8.914 -0.333 RESID 24 (E): HA 3.861 3.861 3.942 -0.081 RESID 24 (E): C 178.944 178.944 178.842 0.102 RESID 24 (E): CA 60.514 60.514 59.630 0.884 RESID 24 (E): CB 28.719 28.719 29.388 -0.669 RESID 25 (N): N 121.433 121.433 117.542 3.891 RESID 25 (N): HA 4.521 4.521 4.569 -0.048 RESID 25 (N): C 178.260 178.260 177.762 0.498 RESID 25 (N): CA 55.941 55.941 56.044 -0.103 RESID 25 (N): CB 38.342 38.342 38.563 -0.221 RESID 25 (N): H 7.920 7.920 7.569 0.351 RESID 26 (V): N 122.450 122.450 120.351 2.099 RESID 26 (V): HA 3.360 3.360 3.506 -0.146 RESID 26 (V): C 177.758 177.758 177.507 0.251 RESID 26 (V): CA 67.678 67.678 66.986 0.692 RESID 26 (V): CB 30.844 30.844 31.578 -0.734 RESID 26 (V): H 8.129 8.129 7.841 0.288 RESID 27 (K): N 119.093 119.093 118.850 0.243 RESID 27 (K): HA 4.607 4.607 4.059 0.548 RESID 27 (K): C 180.552 180.552 178.621 1.931 RESID 27 (K): CA 59.233 59.233 59.424 -0.191 RESID 27 (K): CB 33.744 33.744 31.807 1.937 RESID 27 (K): H 8.606 8.606 8.110 0.496 RESID 28 (A): N 123.538 123.538 122.475 1.063 RESID 28 (A): HA 4.141 4.141 4.068 0.073 RESID 28 (A): C 180.203 180.203 179.553 0.650 RESID 28 (A): CA 55.264 55.264 54.924 0.340 RESID 28 (A): CB 17.759 17.759 18.368 -0.609 RESID 28 (A): H 8.018 8.018 7.613 0.405 RESID 29 (K): N 120.634 120.634 118.709 1.925 RESID 29 (K): HA 4.169 4.169 4.112 0.057 RESID 29 (K): C 180.295 180.295 178.903 1.392 RESID 29 (K): CA 59.799 59.799 57.812 1.987 RESID 29 (K): CB 33.413 33.413 31.994 1.419 RESID 29 (K): H 7.970 7.970 7.662 0.308 RESID 30 (I): N 121.554 121.554 120.682 0.872 RESID 30 (I): HA 3.465 3.465 3.651 -0.186 RESID 30 (I): C 178.109 178.109 177.340 0.769 RESID 30 (I): CA 66.240 66.240 65.315 0.925 RESID 30 (I): CB 36.819 36.819 37.646 -0.827 RESID 30 (I): H 8.277 8.277 8.110 0.167 RESID 31 (Q): N 123.668 123.668 119.292 4.376 RESID 31 (Q): HA 3.805 3.805 4.138 -0.333 RESID 31 (Q): C 178.933 178.933 178.147 0.786 RESID 31 (Q): CA 60.057 60.057 58.880 1.177 RESID 31 (Q): CB 27.806 27.806 28.446 -0.640 RESID 31 (Q): H 8.533 8.533 7.816 0.717 RESID 32 (D): N 120.284 120.284 118.098 2.186 RESID 32 (D): HA 4.299 4.299 4.435 -0.136 RESID 32 (D): C 177.413 177.413 177.382 0.031 RESID 32 (D): CA 57.518 57.518 56.649 0.869 RESID 32 (D): CB 41.119 41.119 40.922 0.197 RESID 32 (D): H 8.183 8.183 7.824 0.359 RESID 33 (K): N 115.735 115.735 119.431 -3.696 RESID 33 (K): HA 4.255 4.255 4.285 -0.030 RESID 33 (K): C 177.920 177.920 178.407 -0.487 RESID 33 (K): CA 58.388 58.388 57.516 0.872 RESID 33 (K): CB 34.010 34.010 32.735 1.275 RESID 33 (K): H 7.519 7.519 7.485 0.034 RESID 34 (E): N 113.992 113.992 118.417 -4.425 RESID 34 (E): HA 4.545 4.545 4.289 0.256 RESID 34 (E): C 177.854 177.854 177.924 -0.070 RESID 34 (E): CA 55.330 55.330 56.709 -1.379 RESID 34 (E): CB 33.286 33.286 30.151 3.135 RESID 34 (E): H 8.664 8.664 7.950 0.714 RESID 35 (G): N 109.282 109.282 107.995 1.287 RESID 35 (G): C 173.957 173.957 174.054 -0.097 RESID 35 (G): CA 45.960 45.960 45.084 0.876 RESID 35 (G): H 8.517 8.517 7.828 0.689 RESID 36 (I): N 120.580 120.580 123.068 -2.488 RESID 36 (I): HA 4.359 4.359 4.464 -0.105 RESID 36 (I): CA 57.857 57.857 57.321 0.536 RESID 36 (I): CB 40.555 40.555 39.280 1.275 RESID 36 (I): H 6.130 6.130 7.668 -1.538 RESID 37 (P): HA 4.605 4.605 4.955 -0.350 RESID 37 (P): CA 61.614 61.614 61.419 0.195 RESID 37 (P): CB 31.683 31.683 31.775 -0.092 RESID 38 (P): HA 4.102 4.102 4.541 -0.439 RESID 38 (P): C 178.383 178.383 177.241 1.142 RESID 38 (P): CA 66.064 66.064 64.952 1.112 RESID 38 (P): CB 32.891 32.891 31.483 1.408 RESID 39 (D): N 113.741 113.741 116.875 -3.134 RESID 39 (D): HA 4.358 4.358 4.430 -0.072 RESID 39 (D): C 177.038 177.038 178.538 -1.500 RESID 39 (D): CA 55.686 55.686 56.795 -1.109 RESID 39 (D): CB 39.711 39.711 40.818 -1.107 RESID 39 (D): H 8.538 8.538 8.501 0.037 RESID 40 (Q): N 117.382 117.382 117.764 -0.382 RESID 40 (Q): HA 4.436 4.436 4.315 0.121 RESID 40 (Q): C 175.221 175.221 175.627 -0.406 RESID 40 (Q): CA 55.517 55.517 56.679 -1.163 RESID 40 (Q): CB 30.278 30.278 29.476 0.802 RESID 40 (Q): H 7.799 7.799 7.790 0.009 RESID 41 (Q): N 117.867 117.867 115.989 1.878 RESID 41 (Q): HA 4.080 4.080 5.216 -1.136 RESID 41 (Q): C 175.508 175.508 175.746 -0.238 RESID 41 (Q): CA 56.774 56.774 53.925 2.849 RESID 41 (Q): CB 30.787 30.787 31.421 -0.634 RESID 41 (Q): H 7.453 7.453 7.675 -0.222 RESID 42 (R): N 124.860 124.860 121.093 3.767 RESID 42 (R): HA 4.464 4.464 4.628 -0.164 RESID 42 (R): C 174.052 174.052 174.037 0.015 RESID 42 (R): CA 55.288 55.288 54.721 0.567 RESID 42 (R): CB 32.241 32.241 34.331 -2.090 RESID 42 (R): H 8.706 8.706 8.307 0.399 RESID 43 (L): N 125.126 125.126 125.995 -0.869 RESID 43 (L): HA 5.368 5.368 4.894 0.473 RESID 43 (L): C 175.602 175.602 175.752 -0.150 RESID 43 (L): CA 53.272 53.272 54.337 -1.065 RESID 43 (L): CB 45.274 45.274 42.443 2.831 RESID 43 (L): H 8.926 8.926 8.772 0.154 RESID 44 (I): N 123.154 123.154 123.996 -0.842 RESID 44 (I): HA 5.112 5.112 4.715 0.397 RESID 44 (I): C 175.539 175.539 173.815 1.724 RESID 44 (I): CA 58.541 58.541 60.851 -2.310 RESID 44 (I): CB 41.357 41.357 41.657 -0.300 RESID 44 (I): H 9.229 9.229 8.734 0.495 RESID 45 (F): N 125.993 125.993 127.323 -1.330 RESID 45 (F): HA 4.993 4.993 5.072 -0.079 RESID 45 (F): C 173.984 173.984 174.594 -0.610 RESID 45 (F): CA 57.392 57.392 56.456 0.936 RESID 45 (F): CB 44.079 44.079 42.922 1.157 RESID 45 (F): H 8.988 8.988 8.624 0.364 RESID 46 (A): N 131.754 131.754 129.258 2.496 RESID 46 (A): HA 3.676 3.676 3.707 -0.031 RESID 46 (A): C 177.431 177.431 176.767 0.664 RESID 46 (A): CA 52.448 52.448 52.693 -0.245 RESID 46 (A): CB 16.765 16.765 17.571 -0.806 RESID 46 (A): H 8.777 8.777 8.754 0.023 RESID 47 (G): N 102.476 102.476 102.749 -0.273 RESID 47 (G): C 172.195 172.195 174.511 -2.316 RESID 47 (G): CA 46.215 46.215 45.044 1.171 RESID 47 (G): H 8.496 8.496 8.368 0.128 RESID 48 (K): N 118.026 118.026 122.143 -4.117 RESID 48 (K): HA 4.650 4.650 4.523 0.127 RESID 48 (K): C 174.462 174.462 175.245 -0.783 RESID 48 (K): CA 54.347 54.347 55.322 -0.974 RESID 48 (K): CB 35.224 35.224 34.069 1.155 RESID 48 (K): H 7.838 7.838 7.615 0.223 RESID 49 (Q): N 121.979 121.979 123.848 -1.869 RESID 49 (Q): HA 4.781 4.781 4.513 0.268 RESID 49 (Q): C 175.644 175.644 175.466 0.178 RESID 49 (Q): CA 54.761 54.761 55.109 -0.348 RESID 49 (Q): CB 30.450 30.450 29.538 0.912 RESID 49 (Q): H 8.794 8.794 8.636 0.158 RESID 50 (L): N 126.623 126.623 128.424 -1.801 RESID 50 (L): HA 3.995 3.995 3.768 0.227 RESID 50 (L): C 176.618 176.618 175.583 1.035 RESID 50 (L): CA 54.698 54.698 53.992 0.706 RESID 50 (L): CB 41.067 41.067 41.158 -0.091 RESID 50 (L): H 8.578 8.578 8.412 0.166 RESID 51 (E): N 123.491 123.491 125.079 -1.588 RESID 51 (E): HA 4.498 4.498 4.403 0.095 RESID 51 (E): C 175.448 175.448 177.133 -1.685 RESID 51 (E): CA 55.734 55.734 55.711 0.023 RESID 51 (E): CB 32.008 32.008 31.674 0.334 RESID 51 (E): H 8.413 8.413 8.116 0.297 RESID 52 (D): N 120.516 120.516 126.660 -6.144 RESID 52 (D): HA 4.338 4.338 4.477 -0.139 RESID 52 (D): CA 56.735 56.735 58.204 -1.469 RESID 52 (D): CB 40.710 40.710 40.497 0.213 RESID 52 (D): H 8.177 8.177 8.799 -0.622 RESID 53 (G): C 174.769 174.769 174.957 -0.188 RESID 53 (G): CA 45.178 45.178 45.369 -0.191 RESID 54 (R): N 119.448 119.448 119.141 0.307 RESID 54 (R): HA 4.691 4.691 4.367 0.324 RESID 54 (R): C 175.346 175.346 175.100 0.246 RESID 54 (R): CA 54.363 54.363 55.802 -1.439 RESID 54 (R): CB 32.727 32.727 31.458 1.269 RESID 54 (R): H 7.469 7.469 7.441 0.028 RESID 55 (T): N 108.975 108.975 109.611 -0.636 RESID 55 (T): HA 5.214 5.214 4.630 0.584 RESID 55 (T): C 176.503 176.503 175.542 0.961 RESID 55 (T): CA 59.748 59.748 60.327 -0.579 RESID 55 (T): CB 72.442 72.442 71.062 1.380 RESID 55 (T): H 8.861 8.861 8.021 0.840 RESID 56 (L): N 117.898 117.898 120.629 -2.731 RESID 56 (L): HA 4.027 4.027 3.964 0.063 RESID 56 (L): C 180.695 180.695 178.815 1.880 RESID 56 (L): CA 58.627 58.627 58.299 0.328 RESID 56 (L): CB 40.250 40.250 41.669 -1.419 RESID 56 (L): H 8.210 8.210 8.626 -0.416 RESID 57 (S): N 113.360 113.360 113.658 -0.298 RESID 57 (S): HA 4.228 4.228 4.287 -0.059 RESID 57 (S): C 178.231 178.231 177.126 1.105 RESID 57 (S): CA 61.123 61.123 60.889 0.234 RESID 57 (S): CB 62.379 62.379 62.449 -0.070 RESID 57 (S): H 8.346 8.346 8.138 0.208 RESID 58 (D): N 124.637 124.637 122.755 1.882 RESID 58 (D): HA 4.257 4.257 4.303 -0.046 RESID 58 (D): C 177.422 177.422 177.054 0.368 RESID 58 (D): CA 57.406 57.406 56.424 0.982 RESID 58 (D): CB 40.387 40.387 40.635 -0.248 RESID 58 (D): H 7.934 7.934 7.794 0.140 RESID 59 (Y): N 115.716 115.716 117.733 -2.017 RESID 59 (Y): HA 4.630 4.630 4.556 0.074 RESID 59 (Y): C 174.684 174.684 175.039 -0.355 RESID 59 (Y): CA 58.393 58.393 58.190 0.203 RESID 59 (Y): CB 40.033 40.033 38.334 1.699 RESID 59 (Y): H 7.251 7.251 7.648 -0.397 RESID 60 (N): N 115.950 115.950 112.908 3.042 RESID 60 (N): HA 4.335 4.335 4.333 0.002 RESID 60 (N): C 174.293 174.293 174.464 -0.171 RESID 60 (N): CA 54.207 54.207 54.877 -0.670 RESID 60 (N): CB 37.415 37.415 37.512 -0.097 RESID 60 (N): H 8.158 8.158 7.673 0.485 RESID 61 (I): N 119.182 119.182 120.459 -1.277 RESID 61 (I): HA 3.345 3.345 3.686 -0.341 RESID 61 (I): C 174.354 174.354 174.796 -0.442 RESID 61 (I): CA 62.785 62.785 61.887 0.898 RESID 61 (I): CB 36.807 36.807 37.355 -0.548 RESID 61 (I): H 7.288 7.288 7.744 -0.456 RESID 62 (Q): N 125.061 125.061 126.442 -1.381 RESID 62 (Q): HA 4.473 4.473 4.682 -0.209 RESID 62 (Q): C 175.499 175.499 174.457 1.042 RESID 62 (Q): CA 53.560 53.560 53.430 0.130 RESID 62 (Q): CB 31.788 31.788 31.153 0.635 RESID 62 (Q): H 7.639 7.639 8.038 -0.399 RESID 63 (K): N 120.334 120.334 118.207 2.127 RESID 63 (K): HA 3.925 3.925 4.152 -0.227 RESID 63 (K): C 176.002 176.002 177.217 -1.215 RESID 63 (K): CA 58.170 58.170 58.026 0.144 RESID 63 (K): CB 32.554 32.554 32.436 0.118 RESID 63 (K): H 8.435 8.435 8.466 -0.031 RESID 64 (E): N 115.237 115.237 118.551 -3.314 RESID 64 (E): HA 3.320 3.320 4.353 -1.033 RESID 64 (E): C 175.195 175.195 175.691 -0.496 RESID 64 (E): CA 58.469 58.469 57.791 0.678 RESID 64 (E): CB 26.047 26.047 28.195 -2.148 RESID 64 (E): H 9.287 9.287 9.115 0.172 RESID 65 (S): N 115.316 115.316 115.587 -0.271 RESID 65 (S): HA 4.580 4.580 4.773 -0.193 RESID 65 (S): C 171.967 171.967 174.172 -2.205 RESID 65 (S): CA 61.101 61.101 58.929 2.172 RESID 65 (S): CB 64.915 64.915 64.421 0.494 RESID 65 (S): H 7.759 7.759 7.687 0.072 RESID 66 (T): N 117.579 117.579 121.296 -3.717 RESID 66 (T): HA 5.248 5.248 5.490 -0.242 RESID 66 (T): C 173.440 173.440 174.542 -1.102 RESID 66 (T): CA 62.453 62.453 61.951 0.502 RESID 66 (T): CB 70.381 70.381 69.779 0.602 RESID 66 (T): H 8.676 8.676 8.517 0.159 RESID 67 (L): N 127.831 127.831 122.343 5.488 RESID 67 (L): HA 4.984 4.984 5.320 -0.336 RESID 67 (L): C 175.134 175.134 175.366 -0.232 RESID 67 (L): CA 53.969 53.969 52.620 1.349 RESID 67 (L): CB 44.366 44.366 44.721 -0.354 RESID 67 (L): H 9.337 9.337 8.911 0.426 RESID 68 (H): N 119.168 119.168 116.969 2.199 RESID 68 (H): HA 5.332 5.332 5.708 -0.376 RESID 68 (H): CA 56.481 56.481 54.856 1.625 RESID 68 (H): CB 32.569 32.569 33.523 -0.954 RESID 68 (H): H 9.125 9.125 8.883 0.242 RESID 69 (L): N 124.015 124.015 123.001 1.014 RESID 69 (L): HA 5.091 5.091 5.311 -0.220 RESID 69 (L): C 174.275 174.275 174.512 -0.237 RESID 69 (L): CA 53.534 53.534 53.301 0.233 RESID 69 (L): CB 44.574 44.574 45.452 -0.878 RESID 69 (L): H 8.516 8.516 8.654 -0.138 RESID 70 (V): N 129.337 129.337 126.309 3.028 RESID 70 (V): HA 4.118 4.118 4.357 -0.239 RESID 70 (V): C 173.580 173.580 174.951 -1.371 RESID 70 (V): CA 61.357 61.357 61.170 0.187 RESID 70 (V): CB 34.702 34.702 32.660 2.042 RESID 70 (V): H 9.221 9.221 8.791 0.430 RESID 71 (L): N 126.166 126.166 128.087 -1.921 RESID 71 (L): HA 5.112 5.112 4.675 0.437 RESID 71 (L): C 177.924 177.924 176.897 1.027 RESID 71 (L): CA 53.799 53.799 55.233 -1.434 RESID 71 (L): CB 42.032 42.032 43.080 -1.048 RESID 71 (L): H 8.465 8.465 8.701 -0.236 RESID 72 (R): N 124.879 124.879 121.438 3.441 RESID 72 (R): HA 4.315 4.315 4.560 -0.245 RESID 72 (R): C 175.200 175.200 176.372 -1.172 RESID 72 (R): CA 56.108 56.108 56.103 0.005 RESID 72 (R): CB 31.412 31.412 31.947 -0.535 RESID 72 (R): H 8.975 8.975 8.618 0.357 RESID 73 (L): N 123.827 123.827 116.651 7.176 RESID 73 (L): HA 4.360 4.360 4.207 0.153 RESID 73 (L): C 177.545 177.545 177.974 -0.429 RESID 73 (L): CA 54.862 54.862 55.861 -0.999 RESID 73 (L): CB 42.349 42.349 39.537 2.812 RESID 73 (L): H 8.168 8.168 8.486 -0.318 RESID 74 (R): N 122.614 122.614 120.938 1.676 RESID 74 (R): HA 4.256 4.256 4.190 0.066 RESID 74 (R): C 176.848 176.848 177.513 -0.665 RESID 74 (R): CA 56.534 56.534 58.038 -1.504 RESID 74 (R): CB 30.710 30.710 30.131 0.579 RESID 74 (R): H 8.502 8.502 7.826 0.676 RESID 75 (G): N 111.362 111.362 105.131 6.231 RESID 75 (G): C 173.625 173.625 174.045 -0.420 RESID 75 (G): CA 45.276 45.276 44.517 0.759 RESID 75 (G): H 8.506 8.506 8.048 0.458 N HA C CA CB H RESID 2 (Q): 2.022 -0.273 0.209 -0.071 -0.268 -0.156 RESID 3 (I): -2.982 -0.399 -1.098 0.381 0.530 0.359 RESID 4 (F): -3.133 0.758 0.093 -1.474 1.560 0.213 RESID 5 (V): -2.556 0.233 -0.168 -0.538 0.922 0.400 RESID 6 (K): -1.394 0.197 1.075 0.645 0.557 0.181 RESID 7 (T): -1.686 0.412 1.213 -1.100 0.346 0.442 RESID 8 (L): -0.047 0.157 -0.042 -0.358 -0.474 0.880 RESID 9 (T): -2.902 0.216 -0.263 -1.513 0.039 -0.122 RESID 10 (G): -2.400 ----- 0.933 0.998 ----- 0.021 RESID 11 (K): 2.961 -0.254 0.280 1.482 -0.532 -0.492 RESID 12 (T): 4.358 0.299 -0.298 -0.170 -0.013 0.267 RESID 13 (I): -0.465 0.067 0.645 -0.116 1.220 0.607 RESID 14 (T): -2.010 -0.313 0.178 0.487 -0.018 0.387 RESID 15 (L): 1.467 0.067 -0.773 0.430 2.403 0.762 RESID 16 (E): 0.059 -0.328 -0.378 0.832 2.161 -0.546 RESID 17 (V): -0.255 0.033 -0.697 -0.185 1.000 0.644 RESID 18 (E): -0.347 0.255 ----- 0.409 1.954 0.167 RESID 19 (P): ----- -0.196 -1.988 0.018 -0.173 ----- RESID 20 (S): -5.281 -0.048 0.031 -0.322 0.898 -0.748 RESID 21 (D): 0.346 0.177 0.431 -0.082 -0.978 0.411 RESID 22 (T): -1.982 0.374 2.745 -1.773 0.824 -0.060 RESID 23 (I): -5.788 -0.189 ----- -1.855 -3.203 -0.333 RESID 24 (E): ----- -0.081 0.102 0.884 -0.669 ----- RESID 25 (N): 3.891 -0.048 0.498 -0.103 -0.221 0.351 RESID 26 (V): 2.099 -0.146 0.251 0.692 -0.734 0.288 RESID 27 (K): 0.243 0.548 1.931 -0.191 1.937 0.496 RESID 28 (A): 1.063 0.073 0.650 0.340 -0.609 0.405 RESID 29 (K): 1.925 0.057 1.392 1.987 1.419 0.308 RESID 30 (I): 0.872 -0.186 0.769 0.925 -0.827 0.167 RESID 31 (Q): 4.376 -0.333 0.786 1.177 -0.640 0.717 RESID 32 (D): 2.186 -0.136 0.031 0.869 0.197 0.359 RESID 33 (K): -3.696 -0.030 -0.487 0.872 1.275 0.034 RESID 34 (E): -4.425 0.256 -0.070 -1.379 3.135 0.714 RESID 35 (G): 1.287 ----- -0.097 0.876 ----- 0.689 RESID 36 (I): -2.488 -0.105 ----- 0.536 1.275 -1.538 RESID 37 (P): ----- -0.350 ----- 0.195 -0.092 ----- RESID 38 (P): ----- -0.439 1.142 1.112 1.408 ----- RESID 39 (D): -3.134 -0.072 -1.500 -1.109 -1.107 0.037 RESID 40 (Q): -0.382 0.121 -0.406 -1.163 0.802 0.009 RESID 41 (Q): 1.878 -1.136 -0.238 2.849 -0.634 -0.222 RESID 42 (R): 3.767 -0.164 0.015 0.567 -2.090 0.399 RESID 43 (L): -0.869 0.473 -0.150 -1.065 2.831 0.154 RESID 44 (I): -0.842 0.397 1.724 -2.310 -0.300 0.495 RESID 45 (F): -1.330 -0.079 -0.610 0.936 1.157 0.364 RESID 46 (A): 2.496 -0.031 0.664 -0.245 -0.806 0.023 RESID 47 (G): -0.273 ----- -2.316 1.171 ----- 0.128 RESID 48 (K): -4.117 0.127 -0.783 -0.974 1.155 0.223 RESID 49 (Q): -1.869 0.268 0.178 -0.348 0.912 0.158 RESID 50 (L): -1.801 0.227 1.035 0.706 -0.091 0.166 RESID 51 (E): -1.588 0.095 -1.685 0.023 0.334 0.297 RESID 52 (D): -6.144 -0.139 ----- -1.469 0.213 -0.622 RESID 53 (G): ----- ----- -0.188 -0.191 ----- ----- RESID 54 (R): 0.307 0.324 0.246 -1.439 1.269 0.028 RESID 55 (T): -0.636 0.584 0.961 -0.579 1.380 0.840 RESID 56 (L): -2.731 0.063 1.880 0.328 -1.419 -0.416 RESID 57 (S): -0.298 -0.059 1.105 0.234 -0.070 0.208 RESID 58 (D): 1.882 -0.046 0.368 0.982 -0.248 0.140 RESID 59 (Y): -2.017 0.074 -0.355 0.203 1.699 -0.397 RESID 60 (N): 3.042 0.002 -0.171 -0.670 -0.097 0.485 RESID 61 (I): -1.277 -0.341 -0.442 0.898 -0.548 -0.456 RESID 62 (Q): -1.381 -0.209 1.042 0.130 0.635 -0.399 RESID 63 (K): 2.127 -0.227 -1.215 0.144 0.118 -0.031 RESID 64 (E): -3.314 -1.033 -0.496 0.678 -2.148 0.172 RESID 65 (S): -0.271 -0.193 -2.205 2.172 0.494 0.072 RESID 66 (T): -3.717 -0.242 -1.102 0.502 0.602 0.159 RESID 67 (L): 5.488 -0.336 -0.232 1.349 -0.354 0.426 RESID 68 (H): 2.199 -0.376 ----- 1.625 -0.954 0.242 RESID 69 (L): 1.014 -0.220 -0.237 0.233 -0.878 -0.138 RESID 70 (V): 3.028 -0.239 -1.371 0.187 2.042 0.430 RESID 71 (L): -1.921 0.437 1.027 -1.434 -1.048 -0.236 RESID 72 (R): 3.441 -0.245 -1.172 0.005 -0.535 0.357 RESID 73 (L): 7.176 0.153 -0.429 -0.999 2.812 -0.318 RESID 74 (R): 1.676 0.066 -0.665 -1.504 0.579 0.676 RESID 75 (G): 6.231 ----- -0.420 0.759 ----- 0.458 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 70 Average Difference: 0.177 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 80 Average Difference: 0.005 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 69 Average Difference: 0.025 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 75 Average Difference: -0.091 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 70 Average Difference: -0.322 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 70 Average Difference: -0.168 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 124.062 -3.997 RESID 1 (M): HA 4.646 4.646 4.576 0.070 RESID 1 (M): C 172.845 172.845 176.176 -3.331 RESID 1 (M): CA 54.639 54.639 53.097 1.542 RESID 1 (M): CB 35.102 35.102 33.839 1.263 RESID 1 (M): H 9.144 9.144 8.117 1.027 RESID 2 (Q): N 120.901 120.901 120.259 0.642 RESID 2 (Q): HA 5.363 5.363 5.392 -0.029 RESID 2 (Q): C 176.031 176.031 176.054 -0.023 RESID 2 (Q): CA 54.298 54.298 55.256 -0.958 RESID 2 (Q): CB 30.846 30.846 29.314 1.532 RESID 2 (Q): H 8.374 8.374 8.495 -0.121 RESID 3 (I): N 114.155 114.155 118.552 -4.397 RESID 3 (I): HA 4.155 4.155 4.214 -0.059 RESID 3 (I): C 172.420 172.420 173.301 -0.881 RESID 3 (I): CA 59.485 59.485 59.043 0.442 RESID 3 (I): CB 41.975 41.975 41.125 0.850 RESID 3 (I): H 8.304 8.304 8.045 0.259 RESID 4 (F): N 118.637 118.637 120.898 -2.261 RESID 4 (F): HA 5.491 5.491 4.943 0.548 RESID 4 (F): C 174.783 174.783 175.117 -0.334 RESID 4 (F): CA 55.216 55.216 56.112 -0.896 RESID 4 (F): CB 41.068 41.068 39.715 1.353 RESID 4 (F): H 8.591 8.591 8.214 0.377 RESID 5 (V): N 122.329 122.329 125.109 -2.780 RESID 5 (V): HA 4.687 4.687 4.176 0.511 RESID 5 (V): C 174.507 174.507 174.699 -0.192 RESID 5 (V): CA 60.687 60.687 61.757 -1.069 RESID 5 (V): CB 33.524 33.524 32.503 1.021 RESID 5 (V): H 9.353 9.353 8.897 0.456 RESID 6 (K): N 128.507 128.507 129.376 -0.869 RESID 6 (K): HA 5.447 5.447 5.264 0.183 RESID 6 (K): C 177.564 177.564 176.174 1.390 RESID 6 (K): CA 54.528 54.528 54.069 0.459 RESID 6 (K): CB 35.446 35.446 35.060 0.385 RESID 6 (K): H 9.143 9.143 8.876 0.267 RESID 7 (T): N 115.899 115.899 116.614 -0.715 RESID 7 (T): HA 5.172 5.172 4.901 0.271 RESID 7 (T): C 177.067 177.067 176.014 1.053 RESID 7 (T): CA 60.535 60.535 60.893 -0.358 RESID 7 (T): CB 70.474 70.474 70.177 0.297 RESID 7 (T): H 8.903 8.903 8.517 0.386 RESID 8 (L): N 119.810 119.810 119.682 0.128 RESID 8 (L): HA 4.417 4.417 4.210 0.207 RESID 8 (L): C 178.319 178.319 178.459 -0.140 RESID 8 (L): CA 56.884 56.884 57.238 -0.354 RESID 8 (L): CB 40.955 40.955 41.329 -0.374 RESID 8 (L): H 9.348 9.348 8.390 0.958 RESID 9 (T): N 104.851 104.851 107.841 -2.990 RESID 9 (T): HA 4.463 4.463 4.222 0.241 RESID 9 (T): C 175.508 175.508 175.832 -0.324 RESID 9 (T): CA 61.082 61.082 62.754 -1.672 RESID 9 (T): CB 68.889 68.889 68.910 -0.021 RESID 9 (T): H 7.634 7.634 7.758 -0.124 RESID 10 (G): N 108.799 108.799 110.945 -2.146 RESID 10 (G): C 174.073 174.073 173.168 0.905 RESID 10 (G): CA 45.887 45.887 44.768 1.119 RESID 10 (G): H 7.672 7.672 7.814 -0.142 RESID 11 (K): N 123.011 123.011 120.377 2.634 RESID 11 (K): HA 4.387 4.387 4.628 -0.241 RESID 11 (K): C 175.797 175.797 175.710 0.087 RESID 11 (K): CA 56.519 56.519 55.065 1.454 RESID 11 (K): CB 33.470 33.470 33.961 -0.491 RESID 11 (K): H 7.483 7.483 7.740 -0.257 RESID 12 (T): N 121.542 121.542 116.788 4.754 RESID 12 (T): HA 5.022 5.022 4.773 0.249 RESID 12 (T): C 173.927 173.927 174.443 -0.516 RESID 12 (T): CA 62.410 62.410 62.471 -0.061 RESID 12 (T): CB 69.978 69.978 70.129 -0.151 RESID 12 (T): H 8.701 8.701 8.441 0.260 RESID 13 (I): N 129.326 129.326 127.977 1.349 RESID 13 (I): HA 4.410 4.410 4.346 0.064 RESID 13 (I): C 175.089 175.089 174.836 0.253 RESID 13 (I): CA 60.205 60.205 60.197 0.008 RESID 13 (I): CB 40.989 40.989 39.488 1.501 RESID 13 (I): H 9.673 9.673 9.009 0.664 RESID 14 (T): N 122.917 122.917 125.424 -2.507 RESID 14 (T): HA 4.902 4.902 4.954 -0.052 RESID 14 (T): C 173.735 173.735 173.530 0.205 RESID 14 (T): CA 62.295 62.295 62.487 -0.192 RESID 14 (T): CB 69.562 69.562 69.013 0.549 RESID 14 (T): H 8.788 8.788 8.514 0.274 RESID 15 (L): N 125.286 125.286 126.941 -1.655 RESID 15 (L): HA 4.761 4.761 4.683 0.078 RESID 15 (L): C 174.822 174.822 175.954 -1.132 RESID 15 (L): CA 52.774 52.774 52.282 0.492 RESID 15 (L): CB 46.774 46.774 43.346 3.428 RESID 15 (L): H 8.738 8.738 8.115 0.623 RESID 16 (E): N 122.011 122.011 122.064 -0.053 RESID 16 (E): HA 4.874 4.874 4.889 -0.015 RESID 16 (E): C 175.895 175.895 175.519 0.376 RESID 16 (E): CA 55.463 55.463 55.657 -0.194 RESID 16 (E): CB 30.423 30.423 29.586 0.837 RESID 16 (E): H 8.193 8.193 8.609 -0.416 RESID 17 (V): N 116.809 116.809 118.175 -1.366 RESID 17 (V): HA 4.723 4.723 4.801 -0.078 RESID 17 (V): C 173.790 173.790 174.960 -1.170 RESID 17 (V): CA 58.699 58.699 58.874 -0.175 RESID 17 (V): CB 36.531 36.531 36.711 -0.180 RESID 17 (V): H 8.812 8.812 8.342 0.470 RESID 18 (E): N 118.350 118.350 119.881 -1.531 RESID 18 (E): HA 4.936 4.936 4.667 0.269 RESID 18 (E): CA 53.469 53.469 53.262 0.207 RESID 18 (E): CB 31.329 31.329 29.306 2.023 RESID 18 (E): H 8.549 8.549 8.423 0.126 RESID 19 (P): HA 4.083 4.083 4.278 -0.195 RESID 19 (P): C 175.250 175.250 177.305 -2.055 RESID 19 (P): CA 65.476 65.476 65.342 0.134 RESID 19 (P): CB 31.840 31.840 31.821 0.019 RESID 20 (S): N 103.757 103.757 109.730 -5.973 RESID 20 (S): HA 4.342 4.342 4.388 -0.046 RESID 20 (S): C 174.574 174.574 174.331 0.243 RESID 20 (S): CA 57.351 57.351 57.532 -0.181 RESID 20 (S): CB 63.368 63.368 62.595 0.773 RESID 20 (S): H 7.071 7.071 7.731 -0.660 RESID 21 (D): N 123.881 123.881 122.556 1.325 RESID 21 (D): HA 4.643 4.643 4.622 0.021 RESID 21 (D): C 176.320 176.320 176.028 0.292 RESID 21 (D): CA 55.976 55.976 56.028 -0.052 RESID 21 (D): CB 40.935 40.935 41.969 -1.034 RESID 21 (D): H 8.019 8.019 7.655 0.364 RESID 22 (T): N 109.189 109.189 111.306 -2.117 RESID 22 (T): HA 4.879 4.879 4.519 0.360 RESID 22 (T): C 176.720 176.720 174.344 2.376 RESID 22 (T): CA 59.607 59.607 61.412 -1.805 RESID 22 (T): CB 71.138 71.138 70.611 0.527 RESID 22 (T): H 7.872 7.872 8.026 -0.154 RESID 23 (I): N 121.391 121.391 126.672 -5.281 RESID 23 (I): HA 3.611 3.611 3.795 -0.184 RESID 23 (I): CA 62.184 62.184 63.821 -1.637 RESID 23 (I): CB 34.272 34.272 37.299 -3.027 RESID 23 (I): H 8.581 8.581 8.894 -0.313 RESID 24 (E): HA 3.861 3.861 3.916 -0.055 RESID 24 (E): C 178.944 178.944 178.460 0.484 RESID 24 (E): CA 60.514 60.514 59.713 0.801 RESID 24 (E): CB 28.719 28.719 29.173 -0.454 RESID 25 (N): N 121.433 121.433 117.346 4.087 RESID 25 (N): HA 4.521 4.521 4.551 -0.030 RESID 25 (N): C 178.260 178.260 177.651 0.609 RESID 25 (N): CA 55.941 55.941 55.985 -0.044 RESID 25 (N): CB 38.342 38.342 38.785 -0.443 RESID 25 (N): H 7.920 7.920 7.514 0.406 RESID 26 (V): N 122.450 122.450 120.212 2.238 RESID 26 (V): HA 3.360 3.360 3.588 -0.228 RESID 26 (V): C 177.758 177.758 177.860 -0.102 RESID 26 (V): CA 67.678 67.678 66.400 1.278 RESID 26 (V): CB 30.844 30.844 31.154 -0.310 RESID 26 (V): H 8.129 8.129 7.634 0.495 RESID 27 (K): N 119.093 119.093 118.245 0.848 RESID 27 (K): HA 4.607 4.607 3.957 0.650 RESID 27 (K): C 180.552 180.552 178.757 1.795 RESID 27 (K): CA 59.233 59.233 59.571 -0.338 RESID 27 (K): CB 33.744 33.744 31.635 2.109 RESID 27 (K): H 8.606 8.606 8.200 0.406 RESID 28 (A): N 123.538 123.538 122.740 0.798 RESID 28 (A): HA 4.141 4.141 4.140 0.001 RESID 28 (A): C 180.203 180.203 179.864 0.339 RESID 28 (A): CA 55.264 55.264 54.929 0.335 RESID 28 (A): CB 17.759 17.759 18.180 -0.421 RESID 28 (A): H 8.018 8.018 7.660 0.358 RESID 29 (K): N 120.634 120.634 118.589 2.045 RESID 29 (K): HA 4.169 4.169 4.084 0.085 RESID 29 (K): C 180.295 180.295 178.907 1.388 RESID 29 (K): CA 59.799 59.799 57.656 2.143 RESID 29 (K): CB 33.413 33.413 31.873 1.540 RESID 29 (K): H 7.970 7.970 7.715 0.255 RESID 30 (I): N 121.554 121.554 121.046 0.508 RESID 30 (I): HA 3.465 3.465 3.626 -0.161 RESID 30 (I): C 178.109 178.109 177.701 0.408 RESID 30 (I): CA 66.240 66.240 65.201 1.039 RESID 30 (I): CB 36.819 36.819 37.816 -0.998 RESID 30 (I): H 8.277 8.277 8.007 0.270 RESID 31 (Q): N 123.668 123.668 118.674 4.994 RESID 31 (Q): HA 3.805 3.805 4.107 -0.302 RESID 31 (Q): C 178.933 178.933 178.191 0.742 RESID 31 (Q): CA 60.057 60.057 59.003 1.054 RESID 31 (Q): CB 27.806 27.806 28.448 -0.642 RESID 31 (Q): H 8.533 8.533 7.721 0.812 RESID 32 (D): N 120.284 120.284 118.635 1.649 RESID 32 (D): HA 4.299 4.299 4.416 -0.117 RESID 32 (D): C 177.413 177.413 177.639 -0.226 RESID 32 (D): CA 57.518 57.518 56.660 0.858 RESID 32 (D): CB 41.119 41.119 40.856 0.263 RESID 32 (D): H 8.183 8.183 7.820 0.363 RESID 33 (K): N 115.735 115.735 119.101 -3.366 RESID 33 (K): HA 4.255 4.255 4.366 -0.111 RESID 33 (K): C 177.920 177.920 178.370 -0.450 RESID 33 (K): CA 58.388 58.388 57.584 0.804 RESID 33 (K): CB 34.010 34.010 32.867 1.143 RESID 33 (K): H 7.519 7.519 7.602 -0.083 RESID 34 (E): N 113.992 113.992 118.363 -4.371 RESID 34 (E): HA 4.545 4.545 4.310 0.235 RESID 34 (E): C 177.854 177.854 177.928 -0.074 RESID 34 (E): CA 55.330 55.330 56.746 -1.416 RESID 34 (E): CB 33.286 33.286 30.271 3.014 RESID 34 (E): H 8.664 8.664 8.007 0.657 RESID 35 (G): N 109.282 109.282 107.719 1.563 RESID 35 (G): C 173.957 173.957 174.206 -0.249 RESID 35 (G): CA 45.960 45.960 45.122 0.838 RESID 35 (G): H 8.517 8.517 7.887 0.630 RESID 36 (I): N 120.580 120.580 122.901 -2.321 RESID 36 (I): HA 4.359 4.359 4.392 -0.033 RESID 36 (I): CA 57.857 57.857 57.354 0.503 RESID 36 (I): CB 40.555 40.555 38.813 1.742 RESID 36 (I): H 6.130 6.130 7.487 -1.357 RESID 37 (P): HA 4.605 4.605 4.824 -0.219 RESID 37 (P): CA 61.614 61.614 61.415 0.199 RESID 37 (P): CB 31.683 31.683 31.834 -0.151 RESID 38 (P): HA 4.102 4.102 4.186 -0.084 RESID 38 (P): C 178.383 178.383 177.675 0.708 RESID 38 (P): CA 66.064 66.064 65.611 0.453 RESID 38 (P): CB 32.891 32.891 32.045 0.846 RESID 39 (D): N 113.741 113.741 116.116 -2.375 RESID 39 (D): HA 4.358 4.358 4.459 -0.101 RESID 39 (D): C 177.038 177.038 178.742 -1.704 RESID 39 (D): CA 55.686 55.686 56.937 -1.251 RESID 39 (D): CB 39.711 39.711 40.926 -1.216 RESID 39 (D): H 8.538 8.538 8.357 0.181 RESID 40 (Q): N 117.382 117.382 118.324 -0.942 RESID 40 (Q): HA 4.436 4.436 4.258 0.178 RESID 40 (Q): C 175.221 175.221 175.933 -0.712 RESID 40 (Q): CA 55.517 55.517 57.081 -1.564 RESID 40 (Q): CB 30.278 30.278 29.320 0.958 RESID 40 (Q): H 7.799 7.799 7.685 0.114 RESID 41 (Q): N 117.867 117.867 117.656 0.211 RESID 41 (Q): HA 4.080 4.080 4.684 -0.604 RESID 41 (Q): C 175.508 175.508 175.834 -0.326 RESID 41 (Q): CA 56.774 56.774 54.725 2.049 RESID 41 (Q): CB 30.787 30.787 30.448 0.339 RESID 41 (Q): H 7.453 7.453 7.811 -0.358 RESID 42 (R): N 124.860 124.860 121.054 3.806 RESID 42 (R): HA 4.464 4.464 4.617 -0.153 RESID 42 (R): C 174.052 174.052 174.258 -0.206 RESID 42 (R): CA 55.288 55.288 55.172 0.116 RESID 42 (R): CB 32.241 32.241 33.841 -1.600 RESID 42 (R): H 8.706 8.706 8.216 0.490 RESID 43 (L): N 125.126 125.126 128.030 -2.904 RESID 43 (L): HA 5.368 5.368 4.642 0.726 RESID 43 (L): C 175.602 175.602 174.850 0.752 RESID 43 (L): CA 53.272 53.272 54.637 -1.365 RESID 43 (L): CB 45.274 45.274 44.215 1.058 RESID 43 (L): H 8.926 8.926 8.818 0.108 RESID 44 (I): N 123.154 123.154 126.230 -3.076 RESID 44 (I): HA 5.112 5.112 4.953 0.159 RESID 44 (I): C 175.539 175.539 173.798 1.741 RESID 44 (I): CA 58.541 58.541 60.338 -1.797 RESID 44 (I): CB 41.357 41.357 41.795 -0.438 RESID 44 (I): H 9.229 9.229 8.518 0.711 RESID 45 (F): N 125.993 125.993 126.420 -0.427 RESID 45 (F): HA 4.993 4.993 4.991 0.002 RESID 45 (F): C 173.984 173.984 174.549 -0.565 RESID 45 (F): CA 57.392 57.392 56.770 0.622 RESID 45 (F): CB 44.079 44.079 42.853 1.226 RESID 45 (F): H 8.988 8.988 8.456 0.532 RESID 46 (A): N 131.754 131.754 129.759 1.995 RESID 46 (A): HA 3.676 3.676 3.769 -0.093 RESID 46 (A): C 177.431 177.431 177.257 0.174 RESID 46 (A): CA 52.448 52.448 53.017 -0.569 RESID 46 (A): CB 16.765 16.765 17.532 -0.767 RESID 46 (A): H 8.777 8.777 8.602 0.175 RESID 47 (G): N 102.476 102.476 103.304 -0.828 RESID 47 (G): C 172.195 172.195 174.113 -1.918 RESID 47 (G): CA 46.215 46.215 45.106 1.109 RESID 47 (G): H 8.496 8.496 8.457 0.039 RESID 48 (K): N 118.026 118.026 119.959 -1.933 RESID 48 (K): HA 4.650 4.650 4.649 0.001 RESID 48 (K): C 174.462 174.462 174.834 -0.372 RESID 48 (K): CA 54.347 54.347 54.755 -0.408 RESID 48 (K): CB 35.224 35.224 34.808 0.416 RESID 48 (K): H 7.838 7.838 7.553 0.285 RESID 49 (Q): N 121.979 121.979 124.503 -2.524 RESID 49 (Q): HA 4.781 4.781 4.567 0.214 RESID 49 (Q): C 175.644 175.644 175.749 -0.105 RESID 49 (Q): CA 54.761 54.761 55.655 -0.894 RESID 49 (Q): CB 30.450 30.450 29.526 0.924 RESID 49 (Q): H 8.794 8.794 8.677 0.117 RESID 50 (L): N 126.623 126.623 128.491 -1.868 RESID 50 (L): HA 3.995 3.995 3.642 0.353 RESID 50 (L): C 176.618 176.618 175.737 0.881 RESID 50 (L): CA 54.698 54.698 53.955 0.743 RESID 50 (L): CB 41.067 41.067 41.240 -0.173 RESID 50 (L): H 8.578 8.578 8.617 -0.039 RESID 51 (E): N 123.491 123.491 125.048 -1.557 RESID 51 (E): HA 4.498 4.498 4.314 0.184 RESID 51 (E): C 175.448 175.448 177.254 -1.806 RESID 51 (E): CA 55.734 55.734 55.718 0.016 RESID 51 (E): CB 32.008 32.008 31.422 0.586 RESID 51 (E): H 8.413 8.413 8.357 0.056 RESID 52 (D): N 120.516 120.516 125.549 -5.033 RESID 52 (D): HA 4.338 4.338 4.419 -0.081 RESID 52 (D): CA 56.735 56.735 56.929 -0.194 RESID 52 (D): CB 40.710 40.710 40.328 0.382 RESID 52 (D): H 8.177 8.177 8.726 -0.549 RESID 53 (G): C 174.769 174.769 174.918 -0.149 RESID 53 (G): CA 45.178 45.178 45.255 -0.077 RESID 54 (R): N 119.448 119.448 119.388 0.060 RESID 54 (R): HA 4.691 4.691 4.359 0.332 RESID 54 (R): C 175.346 175.346 175.513 -0.167 RESID 54 (R): CA 54.363 54.363 56.345 -1.982 RESID 54 (R): CB 32.727 32.727 31.115 1.612 RESID 54 (R): H 7.469 7.469 7.567 -0.098 RESID 55 (T): N 108.975 108.975 109.562 -0.587 RESID 55 (T): HA 5.214 5.214 4.677 0.537 RESID 55 (T): C 176.503 176.503 175.859 0.644 RESID 55 (T): CA 59.748 59.748 59.529 0.220 RESID 55 (T): CB 72.442 72.442 71.656 0.786 RESID 55 (T): H 8.861 8.861 7.959 0.902 RESID 56 (L): N 117.898 117.898 121.102 -3.204 RESID 56 (L): HA 4.027 4.027 3.947 0.080 RESID 56 (L): C 180.695 180.695 179.025 1.670 RESID 56 (L): CA 58.627 58.627 58.548 0.079 RESID 56 (L): CB 40.250 40.250 41.780 -1.530 RESID 56 (L): H 8.210 8.210 8.852 -0.642 RESID 57 (S): N 113.360 113.360 113.734 -0.374 RESID 57 (S): HA 4.228 4.228 4.284 -0.056 RESID 57 (S): C 178.231 178.231 177.177 1.054 RESID 57 (S): CA 61.123 61.123 61.459 -0.336 RESID 57 (S): CB 62.379 62.379 62.476 -0.097 RESID 57 (S): H 8.346 8.346 8.180 0.166 RESID 58 (D): N 124.637 124.637 122.158 2.479 RESID 58 (D): HA 4.257 4.257 4.392 -0.135 RESID 58 (D): C 177.422 177.422 177.149 0.273 RESID 58 (D): CA 57.406 57.406 56.413 0.993 RESID 58 (D): CB 40.387 40.387 40.986 -0.599 RESID 58 (D): H 7.934 7.934 7.635 0.299 RESID 59 (Y): N 115.716 115.716 116.740 -1.024 RESID 59 (Y): HA 4.630 4.630 4.638 -0.008 RESID 59 (Y): C 174.684 174.684 174.775 -0.091 RESID 59 (Y): CA 58.393 58.393 58.122 0.271 RESID 59 (Y): CB 40.033 40.033 38.152 1.881 RESID 59 (Y): H 7.251 7.251 7.590 -0.339 RESID 60 (N): N 115.950 115.950 113.759 2.191 RESID 60 (N): HA 4.335 4.335 4.356 -0.021 RESID 60 (N): C 174.293 174.293 174.376 -0.083 RESID 60 (N): CA 54.207 54.207 54.780 -0.573 RESID 60 (N): CB 37.415 37.415 37.222 0.193 RESID 60 (N): H 8.158 8.158 7.774 0.384 RESID 61 (I): N 119.182 119.182 119.843 -0.661 RESID 61 (I): HA 3.345 3.345 3.663 -0.318 RESID 61 (I): C 174.354 174.354 174.760 -0.406 RESID 61 (I): CA 62.785 62.785 61.398 1.387 RESID 61 (I): CB 36.807 36.807 37.868 -1.061 RESID 61 (I): H 7.288 7.288 7.791 -0.503 RESID 62 (Q): N 125.061 125.061 125.925 -0.864 RESID 62 (Q): HA 4.473 4.473 4.677 -0.204 RESID 62 (Q): C 175.499 175.499 174.457 1.042 RESID 62 (Q): CA 53.560 53.560 53.436 0.124 RESID 62 (Q): CB 31.788 31.788 31.039 0.749 RESID 62 (Q): H 7.639 7.639 8.289 -0.650 RESID 63 (K): N 120.334 120.334 118.251 2.083 RESID 63 (K): HA 3.925 3.925 4.035 -0.110 RESID 63 (K): C 176.002 176.002 176.983 -0.981 RESID 63 (K): CA 58.170 58.170 57.856 0.314 RESID 63 (K): CB 32.554 32.554 32.097 0.457 RESID 63 (K): H 8.435 8.435 8.424 0.011 RESID 64 (E): N 115.237 115.237 116.961 -1.724 RESID 64 (E): HA 3.320 3.320 3.889 -0.569 RESID 64 (E): C 175.195 175.195 175.833 -0.638 RESID 64 (E): CA 58.469 58.469 57.836 0.633 RESID 64 (E): CB 26.047 26.047 28.617 -2.571 RESID 64 (E): H 9.287 9.287 8.772 0.515 RESID 65 (S): N 115.316 115.316 115.891 -0.575 RESID 65 (S): HA 4.580 4.580 4.608 -0.028 RESID 65 (S): C 171.967 171.967 174.259 -2.292 RESID 65 (S): CA 61.101 61.101 59.703 1.398 RESID 65 (S): CB 64.915 64.915 63.562 1.353 RESID 65 (S): H 7.759 7.759 7.561 0.198 RESID 66 (T): N 117.579 117.579 121.605 -4.026 RESID 66 (T): HA 5.248 5.248 5.633 -0.386 RESID 66 (T): C 173.440 173.440 174.573 -1.133 RESID 66 (T): CA 62.453 62.453 61.753 0.700 RESID 66 (T): CB 70.381 70.381 70.188 0.193 RESID 66 (T): H 8.676 8.676 8.521 0.155 RESID 67 (L): N 127.831 127.831 120.366 7.465 RESID 67 (L): HA 4.984 4.984 5.286 -0.302 RESID 67 (L): C 175.134 175.134 174.902 0.232 RESID 67 (L): CA 53.969 53.969 53.100 0.869 RESID 67 (L): CB 44.366 44.366 44.883 -0.516 RESID 67 (L): H 9.337 9.337 8.614 0.723 RESID 68 (H): N 119.168 119.168 117.467 1.701 RESID 68 (H): HA 5.332 5.332 5.548 -0.216 RESID 68 (H): CA 56.481 56.481 55.418 1.063 RESID 68 (H): CB 32.569 32.569 32.633 -0.064 RESID 68 (H): H 9.125 9.125 8.251 0.874 RESID 69 (L): N 124.015 124.015 122.476 1.539 RESID 69 (L): HA 5.091 5.091 5.090 0.001 RESID 69 (L): C 174.275 174.275 174.359 -0.084 RESID 69 (L): CA 53.534 53.534 53.824 -0.290 RESID 69 (L): CB 44.574 44.574 45.201 -0.627 RESID 69 (L): H 8.516 8.516 8.548 -0.032 RESID 70 (V): N 129.337 129.337 126.726 2.611 RESID 70 (V): HA 4.118 4.118 4.207 -0.089 RESID 70 (V): C 173.580 173.580 175.059 -1.479 RESID 70 (V): CA 61.357 61.357 61.557 -0.200 RESID 70 (V): CB 34.702 34.702 32.184 2.518 RESID 70 (V): H 9.221 9.221 8.706 0.515 RESID 71 (L): N 126.166 126.166 128.606 -2.440 RESID 71 (L): HA 5.112 5.112 4.543 0.569 RESID 71 (L): C 177.924 177.924 176.974 0.950 RESID 71 (L): CA 53.799 53.799 55.617 -1.818 RESID 71 (L): CB 42.032 42.032 42.603 -0.571 RESID 71 (L): H 8.465 8.465 8.602 -0.137 RESID 72 (R): N 124.879 124.879 122.201 2.678 RESID 72 (R): HA 4.315 4.315 4.560 -0.245 RESID 72 (R): C 175.200 175.200 176.242 -1.042 RESID 72 (R): CA 56.108 56.108 55.980 0.128 RESID 72 (R): CB 31.412 31.412 31.784 -0.372 RESID 72 (R): H 8.975 8.975 8.664 0.311 RESID 73 (L): N 123.827 123.827 117.379 6.448 RESID 73 (L): HA 4.360 4.360 4.050 0.310 RESID 73 (L): C 177.545 177.545 177.704 -0.159 RESID 73 (L): CA 54.862 54.862 55.502 -0.640 RESID 73 (L): CB 42.349 42.349 39.941 2.409 RESID 73 (L): H 8.168 8.168 8.168 -0.000 RESID 74 (R): N 122.614 122.614 120.298 2.316 RESID 74 (R): HA 4.256 4.256 4.220 0.036 RESID 74 (R): C 176.848 176.848 177.735 -0.887 RESID 74 (R): CA 56.534 56.534 57.585 -1.051 RESID 74 (R): CB 30.710 30.710 30.069 0.641 RESID 74 (R): H 8.502 8.502 8.070 0.432 RESID 75 (G): N 111.362 111.362 106.369 4.993 RESID 75 (G): C 173.625 173.625 174.452 -0.827 RESID 75 (G): CA 45.276 45.276 44.598 0.678 RESID 75 (G): H 8.506 8.506 7.966 0.540 N HA C CA CB H RESID 2 (Q): 0.642 -0.029 -0.023 -0.958 1.532 -0.121 RESID 3 (I): -4.397 -0.059 -0.881 0.442 0.850 0.259 RESID 4 (F): -2.261 0.548 -0.334 -0.896 1.353 0.377 RESID 5 (V): -2.780 0.511 -0.192 -1.069 1.021 0.456 RESID 6 (K): -0.869 0.183 1.390 0.459 0.385 0.267 RESID 7 (T): -0.715 0.271 1.053 -0.358 0.297 0.386 RESID 8 (L): 0.128 0.207 -0.140 -0.354 -0.374 0.958 RESID 9 (T): -2.990 0.241 -0.324 -1.672 -0.021 -0.124 RESID 10 (G): -2.146 ----- 0.905 1.119 ----- -0.142 RESID 11 (K): 2.634 -0.241 0.087 1.454 -0.491 -0.257 RESID 12 (T): 4.754 0.249 -0.516 -0.061 -0.151 0.260 RESID 13 (I): 1.349 0.064 0.253 0.008 1.501 0.664 RESID 14 (T): -2.507 -0.052 0.205 -0.192 0.549 0.274 RESID 15 (L): -1.655 0.078 -1.132 0.492 3.428 0.623 RESID 16 (E): -0.053 -0.015 0.376 -0.194 0.837 -0.416 RESID 17 (V): -1.366 -0.078 -1.170 -0.175 -0.180 0.470 RESID 18 (E): -1.531 0.269 ----- 0.207 2.023 0.126 RESID 19 (P): ----- -0.195 -2.055 0.134 0.019 ----- RESID 20 (S): -5.973 -0.046 0.243 -0.181 0.773 -0.660 RESID 21 (D): 1.325 0.021 0.292 -0.052 -1.034 0.364 RESID 22 (T): -2.117 0.360 2.376 -1.805 0.527 -0.154 RESID 23 (I): -5.281 -0.184 ----- -1.637 -3.027 -0.313 RESID 24 (E): ----- -0.055 0.484 0.801 -0.454 ----- RESID 25 (N): 4.087 -0.030 0.609 -0.044 -0.443 0.406 RESID 26 (V): 2.238 -0.228 -0.102 1.278 -0.310 0.495 RESID 27 (K): 0.848 0.650 1.795 -0.338 2.109 0.406 RESID 28 (A): 0.798 0.001 0.339 0.335 -0.421 0.358 RESID 29 (K): 2.045 0.085 1.388 2.143 1.540 0.255 RESID 30 (I): 0.508 -0.161 0.408 1.039 -0.998 0.270 RESID 31 (Q): 4.994 -0.302 0.742 1.054 -0.642 0.812 RESID 32 (D): 1.649 -0.117 -0.226 0.858 0.263 0.363 RESID 33 (K): -3.366 -0.111 -0.450 0.804 1.143 -0.083 RESID 34 (E): -4.371 0.235 -0.074 -1.416 3.014 0.657 RESID 35 (G): 1.563 ----- -0.249 0.838 ----- 0.630 RESID 36 (I): -2.321 -0.033 ----- 0.503 1.742 -1.357 RESID 37 (P): ----- -0.219 ----- 0.199 -0.151 ----- RESID 38 (P): ----- -0.084 0.708 0.453 0.846 ----- RESID 39 (D): -2.375 -0.101 -1.704 -1.251 -1.216 0.181 RESID 40 (Q): -0.942 0.178 -0.712 -1.564 0.958 0.114 RESID 41 (Q): 0.211 -0.604 -0.326 2.049 0.339 -0.358 RESID 42 (R): 3.806 -0.153 -0.206 0.116 -1.600 0.490 RESID 43 (L): -2.904 0.726 0.752 -1.365 1.058 0.108 RESID 44 (I): -3.076 0.159 1.741 -1.797 -0.438 0.711 RESID 45 (F): -0.427 0.002 -0.565 0.622 1.226 0.532 RESID 46 (A): 1.995 -0.093 0.174 -0.569 -0.767 0.175 RESID 47 (G): -0.828 ----- -1.918 1.109 ----- 0.039 RESID 48 (K): -1.933 0.001 -0.372 -0.408 0.416 0.285 RESID 49 (Q): -2.524 0.214 -0.105 -0.894 0.924 0.117 RESID 50 (L): -1.868 0.353 0.881 0.743 -0.173 -0.039 RESID 51 (E): -1.557 0.184 -1.806 0.016 0.586 0.056 RESID 52 (D): -5.033 -0.081 ----- -0.194 0.382 -0.549 RESID 53 (G): ----- ----- -0.149 -0.077 ----- ----- RESID 54 (R): 0.060 0.332 -0.167 -1.982 1.612 -0.098 RESID 55 (T): -0.587 0.537 0.644 0.220 0.786 0.902 RESID 56 (L): -3.204 0.080 1.670 0.079 -1.530 -0.642 RESID 57 (S): -0.374 -0.056 1.054 -0.336 -0.097 0.166 RESID 58 (D): 2.479 -0.135 0.273 0.993 -0.599 0.299 RESID 59 (Y): -1.024 -0.008 -0.091 0.271 1.881 -0.339 RESID 60 (N): 2.191 -0.021 -0.083 -0.573 0.193 0.384 RESID 61 (I): -0.661 -0.318 -0.406 1.387 -1.061 -0.503 RESID 62 (Q): -0.864 -0.204 1.042 0.124 0.749 -0.650 RESID 63 (K): 2.083 -0.110 -0.981 0.314 0.457 0.011 RESID 64 (E): -1.724 -0.569 -0.638 0.633 -2.571 0.515 RESID 65 (S): -0.575 -0.028 -2.292 1.398 1.353 0.198 RESID 66 (T): -4.026 -0.386 -1.133 0.700 0.193 0.155 RESID 67 (L): 7.465 -0.302 0.232 0.869 -0.516 0.723 RESID 68 (H): 1.701 -0.216 ----- 1.063 -0.064 0.874 RESID 69 (L): 1.539 0.001 -0.084 -0.290 -0.627 -0.032 RESID 70 (V): 2.611 -0.089 -1.479 -0.200 2.518 0.515 RESID 71 (L): -2.440 0.569 0.950 -1.818 -0.571 -0.137 RESID 72 (R): 2.678 -0.245 -1.042 0.128 -0.372 0.311 RESID 73 (L): 6.448 0.310 -0.159 -0.640 2.409 -0.000 RESID 74 (R): 2.316 0.036 -0.887 -1.051 0.641 0.432 RESID 75 (G): 4.993 ----- -0.827 0.678 ----- 0.540 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 70 Average Difference: 0.250 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 80 Average Difference: -0.040 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 69 Average Difference: 0.091 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 75 Average Difference: -0.044 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 70 Average Difference: -0.354 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 70 Average Difference: -0.186 +/- 0.436 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 123.859 -3.794 RESID 1 (M): HA 4.646 4.646 4.549 0.097 RESID 1 (M): C 172.845 172.845 175.554 -2.709 RESID 1 (M): CA 54.639 54.639 53.733 0.906 RESID 1 (M): CB 35.102 35.102 33.009 2.093 RESID 1 (M): H 9.144 9.144 8.162 0.982 RESID 2 (Q): N 120.901 120.901 119.869 1.032 RESID 2 (Q): HA 5.363 5.363 5.518 -0.155 RESID 2 (Q): C 176.031 176.031 175.840 0.191 RESID 2 (Q): CA 54.298 54.298 54.443 -0.145 RESID 2 (Q): CB 30.846 30.846 30.189 0.657 RESID 2 (Q): H 8.374 8.374 8.440 -0.066 RESID 3 (I): N 114.155 114.155 118.672 -4.517 RESID 3 (I): HA 4.155 4.155 4.220 -0.065 RESID 3 (I): C 172.420 172.420 173.369 -0.949 RESID 3 (I): CA 59.485 59.485 58.721 0.764 RESID 3 (I): CB 41.975 41.975 40.957 1.018 RESID 3 (I): H 8.304 8.304 7.998 0.306 RESID 4 (F): N 118.637 118.637 121.478 -2.841 RESID 4 (F): HA 5.491 5.491 4.972 0.519 RESID 4 (F): C 174.783 174.783 175.005 -0.222 RESID 4 (F): CA 55.216 55.216 56.187 -0.971 RESID 4 (F): CB 41.068 41.068 39.035 2.034 RESID 4 (F): H 8.591 8.591 8.068 0.523 RESID 5 (V): N 122.329 122.329 124.771 -2.442 RESID 5 (V): HA 4.687 4.687 4.402 0.285 RESID 5 (V): C 174.507 174.507 174.926 -0.419 RESID 5 (V): CA 60.687 60.687 61.732 -1.045 RESID 5 (V): CB 33.524 33.524 32.302 1.222 RESID 5 (V): H 9.353 9.353 9.052 0.301 RESID 6 (K): N 128.507 128.507 129.729 -1.222 RESID 6 (K): HA 5.447 5.447 5.108 0.339 RESID 6 (K): C 177.564 177.564 176.734 0.830 RESID 6 (K): CA 54.528 54.528 54.662 -0.134 RESID 6 (K): CB 35.446 35.446 35.180 0.266 RESID 6 (K): H 9.143 9.143 8.909 0.234 RESID 7 (T): N 115.899 115.899 118.555 -2.656 RESID 7 (T): HA 5.172 5.172 4.860 0.312 RESID 7 (T): C 177.067 177.067 176.768 0.299 RESID 7 (T): CA 60.535 60.535 61.532 -0.997 RESID 7 (T): CB 70.474 70.474 69.796 0.678 RESID 7 (T): H 8.903 8.903 8.787 0.116 RESID 8 (L): N 119.810 119.810 121.280 -1.470 RESID 8 (L): HA 4.417 4.417 4.261 0.156 RESID 8 (L): C 178.319 178.319 178.089 0.230 RESID 8 (L): CA 56.884 56.884 57.298 -0.414 RESID 8 (L): CB 40.955 40.955 41.008 -0.053 RESID 8 (L): H 9.348 9.348 8.506 0.842 RESID 9 (T): N 104.851 104.851 107.632 -2.781 RESID 9 (T): HA 4.463 4.463 4.261 0.202 RESID 9 (T): C 175.508 175.508 175.909 -0.401 RESID 9 (T): CA 61.082 61.082 62.277 -1.195 RESID 9 (T): CB 68.889 68.889 68.519 0.370 RESID 9 (T): H 7.634 7.634 7.674 -0.040 RESID 10 (G): N 108.799 108.799 111.382 -2.583 RESID 10 (G): C 174.073 174.073 173.223 0.850 RESID 10 (G): CA 45.887 45.887 45.091 0.796 RESID 10 (G): H 7.672 7.672 7.897 -0.225 RESID 11 (K): N 123.011 123.011 121.213 1.798 RESID 11 (K): HA 4.387 4.387 4.561 -0.174 RESID 11 (K): C 175.797 175.797 175.264 0.533 RESID 11 (K): CA 56.519 56.519 55.281 1.238 RESID 11 (K): CB 33.470 33.470 34.079 -0.609 RESID 11 (K): H 7.483 7.483 7.505 -0.022 RESID 12 (T): N 121.542 121.542 118.892 2.650 RESID 12 (T): HA 5.022 5.022 4.495 0.527 RESID 12 (T): C 173.927 173.927 173.673 0.254 RESID 12 (T): CA 62.410 62.410 62.242 0.168 RESID 12 (T): CB 69.978 69.978 70.355 -0.377 RESID 12 (T): H 8.701 8.701 8.410 0.291 RESID 13 (I): N 129.326 129.326 129.029 0.297 RESID 13 (I): HA 4.410 4.410 4.356 0.054 RESID 13 (I): C 175.089 175.089 174.731 0.358 RESID 13 (I): CA 60.205 60.205 60.159 0.046 RESID 13 (I): CB 40.989 40.989 39.601 1.388 RESID 13 (I): H 9.673 9.673 8.471 1.202 RESID 14 (T): N 122.917 122.917 125.403 -2.486 RESID 14 (T): HA 4.902 4.902 5.018 -0.116 RESID 14 (T): C 173.735 173.735 173.716 0.019 RESID 14 (T): CA 62.295 62.295 62.825 -0.530 RESID 14 (T): CB 69.562 69.562 69.274 0.288 RESID 14 (T): H 8.788 8.788 8.584 0.204 RESID 15 (L): N 125.286 125.286 125.702 -0.416 RESID 15 (L): HA 4.761 4.761 4.720 0.041 RESID 15 (L): C 174.822 174.822 175.627 -0.805 RESID 15 (L): CA 52.774 52.774 52.679 0.095 RESID 15 (L): CB 46.774 46.774 44.326 2.448 RESID 15 (L): H 8.738 8.738 8.173 0.565 RESID 16 (E): N 122.011 122.011 120.665 1.346 RESID 16 (E): HA 4.874 4.874 5.159 -0.285 RESID 16 (E): C 175.895 175.895 175.980 -0.085 RESID 16 (E): CA 55.463 55.463 55.312 0.152 RESID 16 (E): CB 30.423 30.423 29.455 0.968 RESID 16 (E): H 8.193 8.193 8.567 -0.374 RESID 17 (V): N 116.809 116.809 115.487 1.322 RESID 17 (V): HA 4.723 4.723 4.796 -0.073 RESID 17 (V): C 173.790 173.790 174.065 -0.275 RESID 17 (V): CA 58.699 58.699 58.675 0.024 RESID 17 (V): CB 36.531 36.531 35.638 0.893 RESID 17 (V): H 8.812 8.812 8.206 0.606 RESID 18 (E): N 118.350 118.350 119.056 -0.706 RESID 18 (E): HA 4.936 4.936 4.560 0.376 RESID 18 (E): CA 53.469 53.469 53.134 0.335 RESID 18 (E): CB 31.329 31.329 29.373 1.956 RESID 18 (E): H 8.549 8.549 8.390 0.159 RESID 19 (P): HA 4.083 4.083 4.207 -0.124 RESID 19 (P): C 175.250 175.250 177.339 -2.089 RESID 19 (P): CA 65.476 65.476 65.204 0.272 RESID 19 (P): CB 31.840 31.840 31.884 -0.044 RESID 20 (S): N 103.757 103.757 110.104 -6.347 RESID 20 (S): HA 4.342 4.342 4.452 -0.110 RESID 20 (S): C 174.574 174.574 174.682 -0.108 RESID 20 (S): CA 57.351 57.351 57.588 -0.237 RESID 20 (S): CB 63.368 63.368 62.510 0.858 RESID 20 (S): H 7.071 7.071 8.057 -0.986 RESID 21 (D): N 123.881 123.881 123.078 0.803 RESID 21 (D): HA 4.643 4.643 4.619 0.024 RESID 21 (D): C 176.320 176.320 175.573 0.747 RESID 21 (D): CA 55.976 55.976 55.930 0.046 RESID 21 (D): CB 40.935 40.935 41.794 -0.859 RESID 21 (D): H 8.019 8.019 7.743 0.276 RESID 22 (T): N 109.189 109.189 106.503 2.686 RESID 22 (T): HA 4.879 4.879 4.703 0.176 RESID 22 (T): C 176.720 176.720 174.664 2.056 RESID 22 (T): CA 59.607 59.607 61.027 -1.420 RESID 22 (T): CB 71.138 71.138 71.687 -0.549 RESID 22 (T): H 7.872 7.872 7.825 0.047 RESID 23 (I): N 121.391 121.391 122.955 -1.564 RESID 23 (I): HA 3.611 3.611 3.773 -0.162 RESID 23 (I): CA 62.184 62.184 63.745 -1.561 RESID 23 (I): CB 34.272 34.272 37.197 -2.925 RESID 23 (I): H 8.581 8.581 8.848 -0.267 RESID 24 (E): HA 3.861 3.861 3.898 -0.037 RESID 24 (E): C 178.944 178.944 178.925 0.019 RESID 24 (E): CA 60.514 60.514 59.854 0.660 RESID 24 (E): CB 28.719 28.719 29.291 -0.572 RESID 25 (N): N 121.433 121.433 117.523 3.910 RESID 25 (N): HA 4.521 4.521 4.544 -0.023 RESID 25 (N): C 178.260 178.260 177.764 0.496 RESID 25 (N): CA 55.941 55.941 56.118 -0.177 RESID 25 (N): CB 38.342 38.342 38.354 -0.012 RESID 25 (N): H 7.920 7.920 8.125 -0.205 RESID 26 (V): N 122.450 122.450 120.220 2.230 RESID 26 (V): HA 3.360 3.360 3.564 -0.204 RESID 26 (V): C 177.758 177.758 177.601 0.157 RESID 26 (V): CA 67.678 67.678 66.774 0.904 RESID 26 (V): CB 30.844 30.844 31.590 -0.747 RESID 26 (V): H 8.129 8.129 7.730 0.399 RESID 27 (K): N 119.093 119.093 118.583 0.510 RESID 27 (K): HA 4.607 4.607 4.002 0.605 RESID 27 (K): C 180.552 180.552 178.523 2.029 RESID 27 (K): CA 59.233 59.233 59.416 -0.183 RESID 27 (K): CB 33.744 33.744 31.779 1.965 RESID 27 (K): H 8.606 8.606 8.081 0.525 RESID 28 (A): N 123.538 123.538 122.827 0.711 RESID 28 (A): HA 4.141 4.141 4.056 0.085 RESID 28 (A): C 180.203 180.203 179.542 0.661 RESID 28 (A): CA 55.264 55.264 54.976 0.288 RESID 28 (A): CB 17.759 17.759 18.380 -0.621 RESID 28 (A): H 8.018 8.018 7.598 0.420 RESID 29 (K): N 120.634 120.634 118.576 2.058 RESID 29 (K): HA 4.169 4.169 4.081 0.088 RESID 29 (K): C 180.295 180.295 178.944 1.351 RESID 29 (K): CA 59.799 59.799 57.989 1.810 RESID 29 (K): CB 33.413 33.413 31.921 1.492 RESID 29 (K): H 7.970 7.970 7.677 0.293 RESID 30 (I): N 121.554 121.554 120.605 0.949 RESID 30 (I): HA 3.465 3.465 3.649 -0.184 RESID 30 (I): C 178.109 178.109 177.521 0.588 RESID 30 (I): CA 66.240 66.240 65.568 0.672 RESID 30 (I): CB 36.819 36.819 37.758 -0.939 RESID 30 (I): H 8.277 8.277 7.950 0.327 RESID 31 (Q): N 123.668 123.668 118.587 5.081 RESID 31 (Q): HA 3.805 3.805 4.159 -0.354 RESID 31 (Q): C 178.933 178.933 178.336 0.597 RESID 31 (Q): CA 60.057 60.057 58.884 1.173 RESID 31 (Q): CB 27.806 27.806 28.415 -0.609 RESID 31 (Q): H 8.533 8.533 7.771 0.762 RESID 32 (D): N 120.284 120.284 119.119 1.165 RESID 32 (D): HA 4.299 4.299 4.499 -0.200 RESID 32 (D): C 177.413 177.413 177.579 -0.166 RESID 32 (D): CA 57.518 57.518 56.531 0.987 RESID 32 (D): CB 41.119 41.119 41.046 0.073 RESID 32 (D): H 8.183 8.183 7.793 0.390 RESID 33 (K): N 115.735 115.735 119.523 -3.788 RESID 33 (K): HA 4.255 4.255 4.334 -0.079 RESID 33 (K): C 177.920 177.920 178.435 -0.515 RESID 33 (K): CA 58.388 58.388 57.815 0.573 RESID 33 (K): CB 34.010 34.010 32.789 1.221 RESID 33 (K): H 7.519 7.519 7.783 -0.264 RESID 34 (E): N 113.992 113.992 118.151 -4.159 RESID 34 (E): HA 4.545 4.545 4.333 0.212 RESID 34 (E): C 177.854 177.854 177.818 0.036 RESID 34 (E): CA 55.330 55.330 56.525 -1.194 RESID 34 (E): CB 33.286 33.286 30.338 2.948 RESID 34 (E): H 8.664 8.664 7.939 0.725 RESID 35 (G): N 109.282 109.282 109.266 0.016 RESID 35 (G): C 173.957 173.957 173.853 0.104 RESID 35 (G): CA 45.960 45.960 45.231 0.729 RESID 35 (G): H 8.517 8.517 8.027 0.490 RESID 36 (I): N 120.580 120.580 122.260 -1.680 RESID 36 (I): HA 4.359 4.359 4.460 -0.101 RESID 36 (I): CA 57.857 57.857 57.302 0.555 RESID 36 (I): CB 40.555 40.555 39.644 0.911 RESID 36 (I): H 6.130 6.130 7.546 -1.416 RESID 37 (P): HA 4.605 4.605 4.963 -0.358 RESID 37 (P): CA 61.614 61.614 61.327 0.287 RESID 37 (P): CB 31.683 31.683 32.041 -0.358 RESID 38 (P): HA 4.102 4.102 4.533 -0.431 RESID 38 (P): C 178.383 178.383 177.487 0.896 RESID 38 (P): CA 66.064 66.064 65.137 0.927 RESID 38 (P): CB 32.891 32.891 31.580 1.311 RESID 39 (D): N 113.741 113.741 116.797 -3.056 RESID 39 (D): HA 4.358 4.358 4.431 -0.073 RESID 39 (D): C 177.038 177.038 178.478 -1.440 RESID 39 (D): CA 55.686 55.686 56.991 -1.305 RESID 39 (D): CB 39.711 39.711 40.976 -1.265 RESID 39 (D): H 8.538 8.538 8.522 0.016 RESID 40 (Q): N 117.382 117.382 118.302 -0.920 RESID 40 (Q): HA 4.436 4.436 4.301 0.135 RESID 40 (Q): C 175.221 175.221 176.325 -1.104 RESID 40 (Q): CA 55.517 55.517 56.986 -1.469 RESID 40 (Q): CB 30.278 30.278 29.356 0.922 RESID 40 (Q): H 7.799 7.799 7.736 0.063 RESID 41 (Q): N 117.867 117.867 117.841 0.026 RESID 41 (Q): HA 4.080 4.080 5.202 -1.122 RESID 41 (Q): C 175.508 175.508 176.092 -0.584 RESID 41 (Q): CA 56.774 56.774 54.582 2.192 RESID 41 (Q): CB 30.787 30.787 29.933 0.854 RESID 41 (Q): H 7.453 7.453 7.784 -0.331 RESID 42 (R): N 124.860 124.860 122.329 2.531 RESID 42 (R): HA 4.464 4.464 4.617 -0.153 RESID 42 (R): C 174.052 174.052 174.290 -0.238 RESID 42 (R): CA 55.288 55.288 54.710 0.578 RESID 42 (R): CB 32.241 32.241 33.773 -1.532 RESID 42 (R): H 8.706 8.706 8.251 0.455 RESID 43 (L): N 125.126 125.126 126.410 -1.284 RESID 43 (L): HA 5.368 5.368 4.669 0.699 RESID 43 (L): C 175.602 175.602 175.830 -0.228 RESID 43 (L): CA 53.272 53.272 54.316 -1.044 RESID 43 (L): CB 45.274 45.274 42.441 2.833 RESID 43 (L): H 8.926 8.926 8.771 0.155 RESID 44 (I): N 123.154 123.154 124.441 -1.287 RESID 44 (I): HA 5.112 5.112 4.842 0.270 RESID 44 (I): C 175.539 175.539 173.928 1.611 RESID 44 (I): CA 58.541 58.541 60.785 -2.244 RESID 44 (I): CB 41.357 41.357 41.235 0.122 RESID 44 (I): H 9.229 9.229 8.655 0.574 RESID 45 (F): N 125.993 125.993 127.771 -1.778 RESID 45 (F): HA 4.993 4.993 5.090 -0.097 RESID 45 (F): C 173.984 173.984 174.875 -0.891 RESID 45 (F): CA 57.392 57.392 56.269 1.123 RESID 45 (F): CB 44.079 44.079 42.743 1.336 RESID 45 (F): H 8.988 8.988 8.472 0.516 RESID 46 (A): N 131.754 131.754 129.621 2.133 RESID 46 (A): HA 3.676 3.676 3.754 -0.078 RESID 46 (A): C 177.431 177.431 177.182 0.249 RESID 46 (A): CA 52.448 52.448 52.879 -0.431 RESID 46 (A): CB 16.765 16.765 16.875 -0.111 RESID 46 (A): H 8.777 8.777 8.823 -0.046 RESID 47 (G): N 102.476 102.476 102.773 -0.297 RESID 47 (G): C 172.195 172.195 174.236 -2.041 RESID 47 (G): CA 46.215 46.215 44.961 1.254 RESID 47 (G): H 8.496 8.496 8.460 0.036 RESID 48 (K): N 118.026 118.026 120.906 -2.880 RESID 48 (K): HA 4.650 4.650 4.620 0.030 RESID 48 (K): C 174.462 174.462 174.867 -0.405 RESID 48 (K): CA 54.347 54.347 54.869 -0.522 RESID 48 (K): CB 35.224 35.224 34.561 0.663 RESID 48 (K): H 7.838 7.838 7.600 0.238 RESID 49 (Q): N 121.979 121.979 123.440 -1.461 RESID 49 (Q): HA 4.781 4.781 4.680 0.101 RESID 49 (Q): C 175.644 175.644 175.356 0.288 RESID 49 (Q): CA 54.761 54.761 55.254 -0.493 RESID 49 (Q): CB 30.450 30.450 29.940 0.510 RESID 49 (Q): H 8.794 8.794 8.578 0.216 RESID 50 (L): N 126.623 126.623 126.834 -0.211 RESID 50 (L): HA 3.995 3.995 3.821 0.174 RESID 50 (L): C 176.618 176.618 175.572 1.046 RESID 50 (L): CA 54.698 54.698 53.503 1.195 RESID 50 (L): CB 41.067 41.067 41.859 -0.792 RESID 50 (L): H 8.578 8.578 8.276 0.302 RESID 51 (E): N 123.491 123.491 124.219 -0.728 RESID 51 (E): HA 4.498 4.498 4.382 0.116 RESID 51 (E): C 175.448 175.448 176.972 -1.524 RESID 51 (E): CA 55.734 55.734 55.531 0.203 RESID 51 (E): CB 32.008 32.008 31.683 0.325 RESID 51 (E): H 8.413 8.413 8.010 0.403 RESID 52 (D): N 120.516 120.516 126.726 -6.210 RESID 52 (D): HA 4.338 4.338 4.454 -0.116 RESID 52 (D): CA 56.735 56.735 58.308 -1.573 RESID 52 (D): CB 40.710 40.710 40.471 0.239 RESID 52 (D): H 8.177 8.177 8.824 -0.647 RESID 53 (G): C 174.769 174.769 174.510 0.259 RESID 53 (G): CA 45.178 45.178 45.473 -0.295 RESID 54 (R): N 119.448 119.448 119.889 -0.441 RESID 54 (R): HA 4.691 4.691 4.462 0.229 RESID 54 (R): C 175.346 175.346 175.400 -0.054 RESID 54 (R): CA 54.363 54.363 55.387 -1.024 RESID 54 (R): CB 32.727 32.727 30.975 1.752 RESID 54 (R): H 7.469 7.469 7.672 -0.203 RESID 55 (T): N 108.975 108.975 110.353 -1.378 RESID 55 (T): HA 5.214 5.214 4.652 0.562 RESID 55 (T): C 176.503 176.503 175.417 1.086 RESID 55 (T): CA 59.748 59.748 60.296 -0.548 RESID 55 (T): CB 72.442 72.442 71.507 0.935 RESID 55 (T): H 8.861 8.861 8.027 0.834 RESID 56 (L): N 117.898 117.898 121.396 -3.498 RESID 56 (L): HA 4.027 4.027 3.951 0.076 RESID 56 (L): C 180.695 180.695 179.025 1.670 RESID 56 (L): CA 58.627 58.627 58.413 0.214 RESID 56 (L): CB 40.250 40.250 41.692 -1.442 RESID 56 (L): H 8.210 8.210 8.602 -0.392 RESID 57 (S): N 113.360 113.360 113.514 -0.154 RESID 57 (S): HA 4.228 4.228 4.343 -0.115 RESID 57 (S): C 178.231 178.231 177.134 1.097 RESID 57 (S): CA 61.123 61.123 60.833 0.291 RESID 57 (S): CB 62.379 62.379 62.442 -0.063 RESID 57 (S): H 8.346 8.346 8.153 0.193 RESID 58 (D): N 124.637 124.637 122.503 2.134 RESID 58 (D): HA 4.257 4.257 4.327 -0.070 RESID 58 (D): C 177.422 177.422 176.970 0.452 RESID 58 (D): CA 57.406 57.406 56.286 1.120 RESID 58 (D): CB 40.387 40.387 40.739 -0.352 RESID 58 (D): H 7.934 7.934 7.758 0.176 RESID 59 (Y): N 115.716 115.716 117.604 -1.888 RESID 59 (Y): HA 4.630 4.630 4.579 0.051 RESID 59 (Y): C 174.684 174.684 175.103 -0.419 RESID 59 (Y): CA 58.393 58.393 58.035 0.358 RESID 59 (Y): CB 40.033 40.033 38.492 1.541 RESID 59 (Y): H 7.251 7.251 7.563 -0.312 RESID 60 (N): N 115.950 115.950 113.594 2.356 RESID 60 (N): HA 4.335 4.335 4.328 0.007 RESID 60 (N): C 174.293 174.293 174.293 0.000 RESID 60 (N): CA 54.207 54.207 54.828 -0.621 RESID 60 (N): CB 37.415 37.415 37.210 0.205 RESID 60 (N): H 8.158 8.158 7.730 0.428 RESID 61 (I): N 119.182 119.182 119.761 -0.579 RESID 61 (I): HA 3.345 3.345 3.658 -0.313 RESID 61 (I): C 174.354 174.354 174.501 -0.147 RESID 61 (I): CA 62.785 62.785 61.327 1.458 RESID 61 (I): CB 36.807 36.807 37.943 -1.136 RESID 61 (I): H 7.288 7.288 7.797 -0.509 RESID 62 (Q): N 125.061 125.061 124.720 0.341 RESID 62 (Q): HA 4.473 4.473 4.628 -0.155 RESID 62 (Q): C 175.499 175.499 174.207 1.292 RESID 62 (Q): CA 53.560 53.560 53.645 -0.085 RESID 62 (Q): CB 31.788 31.788 31.167 0.621 RESID 62 (Q): H 7.639 7.639 8.213 -0.574 RESID 63 (K): N 120.334 120.334 118.356 1.978 RESID 63 (K): HA 3.925 3.925 4.032 -0.107 RESID 63 (K): C 176.002 176.002 177.155 -1.153 RESID 63 (K): CA 58.170 58.170 57.958 0.212 RESID 63 (K): CB 32.554 32.554 32.027 0.527 RESID 63 (K): H 8.435 8.435 8.452 -0.017 RESID 64 (E): N 115.237 115.237 118.065 -2.828 RESID 64 (E): HA 3.320 3.320 3.694 -0.374 RESID 64 (E): C 175.195 175.195 175.715 -0.520 RESID 64 (E): CA 58.469 58.469 57.681 0.788 RESID 64 (E): CB 26.047 26.047 28.354 -2.307 RESID 64 (E): H 9.287 9.287 8.641 0.646 RESID 65 (S): N 115.316 115.316 114.942 0.374 RESID 65 (S): HA 4.580 4.580 4.644 -0.064 RESID 65 (S): C 171.967 171.967 174.399 -2.432 RESID 65 (S): CA 61.101 61.101 59.716 1.385 RESID 65 (S): CB 64.915 64.915 63.882 1.034 RESID 65 (S): H 7.759 7.759 7.485 0.274 RESID 66 (T): N 117.579 117.579 122.025 -4.446 RESID 66 (T): HA 5.248 5.248 5.423 -0.175 RESID 66 (T): C 173.440 173.440 174.568 -1.128 RESID 66 (T): CA 62.453 62.453 62.034 0.419 RESID 66 (T): CB 70.381 70.381 69.713 0.668 RESID 66 (T): H 8.676 8.676 8.511 0.165 RESID 67 (L): N 127.831 127.831 123.440 4.391 RESID 67 (L): HA 4.984 4.984 4.971 0.013 RESID 67 (L): C 175.134 175.134 174.589 0.545 RESID 67 (L): CA 53.969 53.969 52.845 1.124 RESID 67 (L): CB 44.366 44.366 44.419 -0.053 RESID 67 (L): H 9.337 9.337 8.965 0.372 RESID 68 (H): N 119.168 119.168 117.153 2.015 RESID 68 (H): HA 5.332 5.332 5.665 -0.333 RESID 68 (H): CA 56.481 56.481 54.823 1.658 RESID 68 (H): CB 32.569 32.569 32.695 -0.126 RESID 68 (H): H 9.125 9.125 8.806 0.319 RESID 69 (L): N 124.015 124.015 123.215 0.800 RESID 69 (L): HA 5.091 5.091 5.287 -0.196 RESID 69 (L): C 174.275 174.275 174.999 -0.724 RESID 69 (L): CA 53.534 53.534 53.300 0.234 RESID 69 (L): CB 44.574 44.574 44.894 -0.320 RESID 69 (L): H 8.516 8.516 8.670 -0.154 RESID 70 (V): N 129.337 129.337 127.871 1.466 RESID 70 (V): HA 4.118 4.118 4.429 -0.311 RESID 70 (V): C 173.580 173.580 174.455 -0.875 RESID 70 (V): CA 61.357 61.357 60.988 0.369 RESID 70 (V): CB 34.702 34.702 33.023 1.679 RESID 70 (V): H 9.221 9.221 8.834 0.387 RESID 71 (L): N 126.166 126.166 128.280 -2.114 RESID 71 (L): HA 5.112 5.112 4.510 0.602 RESID 71 (L): C 177.924 177.924 177.178 0.746 RESID 71 (L): CA 53.799 53.799 54.633 -0.834 RESID 71 (L): CB 42.032 42.032 41.807 0.225 RESID 71 (L): H 8.465 8.465 8.711 -0.246 RESID 72 (R): N 124.879 124.879 125.418 -0.539 RESID 72 (R): HA 4.315 4.315 4.275 0.040 RESID 72 (R): C 175.200 175.200 176.361 -1.161 RESID 72 (R): CA 56.108 56.108 56.985 -0.877 RESID 72 (R): CB 31.412 31.412 30.954 0.458 RESID 72 (R): H 8.975 8.975 8.638 0.337 RESID 73 (L): N 123.827 123.827 118.156 5.671 RESID 73 (L): HA 4.360 4.360 4.072 0.288 RESID 73 (L): C 177.545 177.545 175.963 1.582 RESID 73 (L): CA 54.862 54.862 55.514 -0.652 RESID 73 (L): CB 42.349 42.349 40.057 2.292 RESID 73 (L): H 8.168 8.168 8.045 0.123 RESID 74 (R): N 122.614 122.614 121.445 1.169 RESID 74 (R): HA 4.256 4.256 4.135 0.121 RESID 74 (R): C 176.848 176.848 176.849 -0.001 RESID 74 (R): CA 56.534 56.534 56.559 -0.025 RESID 74 (R): CB 30.710 30.710 27.855 2.855 RESID 74 (R): H 8.502 8.502 8.167 0.335 RESID 75 (G): N 111.362 111.362 110.953 0.409 RESID 75 (G): C 173.625 173.625 174.294 -0.669 RESID 75 (G): CA 45.276 45.276 44.828 0.448 RESID 75 (G): H 8.506 8.506 8.066 0.440 N HA C CA CB H RESID 2 (Q): 1.032 -0.155 0.191 -0.145 0.657 -0.066 RESID 3 (I): -4.517 -0.065 -0.949 0.764 1.018 0.306 RESID 4 (F): -2.841 0.519 -0.222 -0.971 2.034 0.523 RESID 5 (V): -2.442 0.285 -0.419 -1.045 1.222 0.301 RESID 6 (K): -1.222 0.339 0.830 -0.134 0.266 0.234 RESID 7 (T): -2.656 0.312 0.299 -0.997 0.678 0.116 RESID 8 (L): -1.470 0.156 0.230 -0.414 -0.053 0.842 RESID 9 (T): -2.781 0.202 -0.401 -1.195 0.370 -0.040 RESID 10 (G): -2.583 ----- 0.850 0.796 ----- -0.225 RESID 11 (K): 1.798 -0.174 0.533 1.238 -0.609 -0.022 RESID 12 (T): 2.650 0.527 0.254 0.168 -0.377 0.291 RESID 13 (I): 0.297 0.054 0.358 0.046 1.388 1.202 RESID 14 (T): -2.486 -0.116 0.019 -0.530 0.288 0.204 RESID 15 (L): -0.416 0.041 -0.805 0.095 2.448 0.565 RESID 16 (E): 1.346 -0.285 -0.085 0.152 0.968 -0.374 RESID 17 (V): 1.322 -0.073 -0.275 0.024 0.893 0.606 RESID 18 (E): -0.706 0.376 ----- 0.335 1.956 0.159 RESID 19 (P): ----- -0.124 -2.089 0.272 -0.044 ----- RESID 20 (S): -6.347 -0.110 -0.108 -0.237 0.858 -0.986 RESID 21 (D): 0.803 0.024 0.747 0.046 -0.859 0.276 RESID 22 (T): 2.686 0.176 2.056 -1.420 -0.549 0.047 RESID 23 (I): -1.564 -0.162 ----- -1.561 -2.925 -0.267 RESID 24 (E): ----- -0.037 0.019 0.660 -0.572 ----- RESID 25 (N): 3.910 -0.023 0.496 -0.177 -0.012 -0.205 RESID 26 (V): 2.230 -0.204 0.157 0.904 -0.747 0.399 RESID 27 (K): 0.510 0.605 2.029 -0.183 1.965 0.525 RESID 28 (A): 0.711 0.085 0.661 0.288 -0.621 0.420 RESID 29 (K): 2.058 0.088 1.351 1.810 1.492 0.293 RESID 30 (I): 0.949 -0.184 0.588 0.672 -0.939 0.327 RESID 31 (Q): 5.081 -0.354 0.597 1.173 -0.609 0.762 RESID 32 (D): 1.165 -0.200 -0.166 0.987 0.073 0.390 RESID 33 (K): -3.788 -0.079 -0.515 0.573 1.221 -0.264 RESID 34 (E): -4.159 0.212 0.036 -1.194 2.948 0.725 RESID 35 (G): 0.016 ----- 0.104 0.729 ----- 0.490 RESID 36 (I): -1.680 -0.101 ----- 0.555 0.911 -1.416 RESID 37 (P): ----- -0.358 ----- 0.287 -0.358 ----- RESID 38 (P): ----- -0.431 0.896 0.927 1.311 ----- RESID 39 (D): -3.056 -0.073 -1.440 -1.305 -1.265 0.016 RESID 40 (Q): -0.920 0.135 -1.104 -1.469 0.922 0.063 RESID 41 (Q): 0.026 -1.122 -0.584 2.192 0.854 -0.331 RESID 42 (R): 2.531 -0.153 -0.238 0.578 -1.532 0.455 RESID 43 (L): -1.284 0.699 -0.228 -1.044 2.833 0.155 RESID 44 (I): -1.287 0.270 1.611 -2.244 0.122 0.574 RESID 45 (F): -1.778 -0.097 -0.891 1.123 1.336 0.516 RESID 46 (A): 2.133 -0.078 0.249 -0.431 -0.111 -0.046 RESID 47 (G): -0.297 ----- -2.041 1.254 ----- 0.036 RESID 48 (K): -2.880 0.030 -0.405 -0.522 0.663 0.238 RESID 49 (Q): -1.461 0.101 0.288 -0.493 0.510 0.216 RESID 50 (L): -0.211 0.174 1.046 1.195 -0.792 0.302 RESID 51 (E): -0.728 0.116 -1.524 0.203 0.325 0.403 RESID 52 (D): -6.210 -0.116 ----- -1.573 0.239 -0.647 RESID 53 (G): ----- ----- 0.259 -0.295 ----- ----- RESID 54 (R): -0.441 0.229 -0.054 -1.024 1.752 -0.203 RESID 55 (T): -1.378 0.562 1.086 -0.548 0.935 0.834 RESID 56 (L): -3.498 0.076 1.670 0.214 -1.442 -0.392 RESID 57 (S): -0.154 -0.115 1.097 0.291 -0.063 0.193 RESID 58 (D): 2.134 -0.070 0.452 1.120 -0.352 0.176 RESID 59 (Y): -1.888 0.051 -0.419 0.358 1.541 -0.312 RESID 60 (N): 2.356 0.007 0.000 -0.621 0.205 0.428 RESID 61 (I): -0.579 -0.313 -0.147 1.458 -1.136 -0.509 RESID 62 (Q): 0.341 -0.155 1.292 -0.085 0.621 -0.574 RESID 63 (K): 1.978 -0.107 -1.153 0.212 0.527 -0.017 RESID 64 (E): -2.828 -0.374 -0.520 0.788 -2.307 0.646 RESID 65 (S): 0.374 -0.064 -2.432 1.385 1.034 0.274 RESID 66 (T): -4.446 -0.175 -1.128 0.419 0.668 0.165 RESID 67 (L): 4.391 0.013 0.545 1.124 -0.053 0.372 RESID 68 (H): 2.015 -0.333 ----- 1.658 -0.126 0.319 RESID 69 (L): 0.800 -0.196 -0.724 0.234 -0.320 -0.154 RESID 70 (V): 1.466 -0.311 -0.875 0.369 1.679 0.387 RESID 71 (L): -2.114 0.602 0.746 -0.834 0.225 -0.246 RESID 72 (R): -0.539 0.040 -1.161 -0.877 0.458 0.337 RESID 73 (L): 5.671 0.288 1.582 -0.652 2.292 0.123 RESID 74 (R): 1.169 0.121 -0.001 -0.025 2.855 0.335 RESID 75 (G): 0.409 ----- -0.669 0.448 ----- 0.440 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 70 Average Difference: 0.387 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 80 Average Difference: -0.032 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 69 Average Difference: 0.018 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 0.905 ppm Count: 75 Average Difference: -0.091 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 70 Average Difference: -0.441 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 70 Average Difference: -0.167 +/- 0.438 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 124.150 -4.085 RESID 1 (M): HA 4.646 4.646 4.625 0.022 RESID 1 (M): C 172.845 172.845 175.295 -2.450 RESID 1 (M): CA 54.639 54.639 53.252 1.387 RESID 1 (M): CB 35.102 35.102 34.867 0.235 RESID 1 (M): H 9.144 9.144 7.622 1.522 RESID 2 (Q): N 120.901 120.901 121.611 -0.710 RESID 2 (Q): HA 5.363 5.363 5.506 -0.143 RESID 2 (Q): C 176.031 176.031 175.915 0.116 RESID 2 (Q): CA 54.298 54.298 55.121 -0.823 RESID 2 (Q): CB 30.846 30.846 29.922 0.923 RESID 2 (Q): H 8.374 8.374 8.476 -0.102 RESID 3 (I): N 114.155 114.155 118.363 -4.208 RESID 3 (I): HA 4.155 4.155 4.205 -0.050 RESID 3 (I): C 172.420 172.420 173.524 -1.104 RESID 3 (I): CA 59.485 59.485 59.165 0.320 RESID 3 (I): CB 41.975 41.975 40.741 1.234 RESID 3 (I): H 8.304 8.304 8.140 0.164 RESID 4 (F): N 118.637 118.637 122.898 -4.261 RESID 4 (F): HA 5.491 5.491 4.823 0.668 RESID 4 (F): C 174.783 174.783 175.015 -0.232 RESID 4 (F): CA 55.216 55.216 55.799 -0.583 RESID 4 (F): CB 41.068 41.068 38.315 2.753 RESID 4 (F): H 8.591 8.591 8.030 0.561 RESID 5 (V): N 122.329 122.329 125.043 -2.714 RESID 5 (V): HA 4.687 4.687 4.342 0.345 RESID 5 (V): C 174.507 174.507 174.609 -0.102 RESID 5 (V): CA 60.687 60.687 61.937 -1.250 RESID 5 (V): CB 33.524 33.524 33.106 0.418 RESID 5 (V): H 9.353 9.353 8.839 0.514 RESID 6 (K): N 128.507 128.507 129.563 -1.056 RESID 6 (K): HA 5.447 5.447 5.265 0.182 RESID 6 (K): C 177.564 177.564 176.241 1.323 RESID 6 (K): CA 54.528 54.528 53.896 0.632 RESID 6 (K): CB 35.446 35.446 35.170 0.276 RESID 6 (K): H 9.143 9.143 8.851 0.292 RESID 7 (T): N 115.899 115.899 116.224 -0.325 RESID 7 (T): HA 5.172 5.172 4.843 0.329 RESID 7 (T): C 177.067 177.067 176.045 1.022 RESID 7 (T): CA 60.535 60.535 61.323 -0.788 RESID 7 (T): CB 70.474 70.474 70.182 0.292 RESID 7 (T): H 8.903 8.903 8.493 0.410 RESID 8 (L): N 119.810 119.810 119.853 -0.043 RESID 8 (L): HA 4.417 4.417 4.225 0.192 RESID 8 (L): C 178.319 178.319 178.870 -0.551 RESID 8 (L): CA 56.884 56.884 57.317 -0.433 RESID 8 (L): CB 40.955 40.955 41.413 -0.458 RESID 8 (L): H 9.348 9.348 8.475 0.873 RESID 9 (T): N 104.851 104.851 106.709 -1.858 RESID 9 (T): HA 4.463 4.463 4.253 0.210 RESID 9 (T): C 175.508 175.508 175.827 -0.319 RESID 9 (T): CA 61.082 61.082 62.433 -1.351 RESID 9 (T): CB 68.889 68.889 69.076 -0.187 RESID 9 (T): H 7.634 7.634 7.820 -0.186 RESID 10 (G): N 108.799 108.799 110.746 -1.947 RESID 10 (G): C 174.073 174.073 173.344 0.729 RESID 10 (G): CA 45.887 45.887 44.763 1.124 RESID 10 (G): H 7.672 7.672 7.776 -0.104 RESID 11 (K): N 123.011 123.011 120.104 2.907 RESID 11 (K): HA 4.387 4.387 4.612 -0.225 RESID 11 (K): C 175.797 175.797 175.442 0.355 RESID 11 (K): CA 56.519 56.519 55.152 1.367 RESID 11 (K): CB 33.470 33.470 33.989 -0.519 RESID 11 (K): H 7.483 7.483 7.936 -0.453 RESID 12 (T): N 121.542 121.542 116.374 5.168 RESID 12 (T): HA 5.022 5.022 4.882 0.140 RESID 12 (T): C 173.927 173.927 174.417 -0.490 RESID 12 (T): CA 62.410 62.410 62.146 0.264 RESID 12 (T): CB 69.978 69.978 70.442 -0.464 RESID 12 (T): H 8.701 8.701 8.368 0.333 RESID 13 (I): N 129.326 129.326 127.121 2.205 RESID 13 (I): HA 4.410 4.410 4.423 -0.013 RESID 13 (I): C 175.089 175.089 174.823 0.266 RESID 13 (I): CA 60.205 60.205 60.513 -0.308 RESID 13 (I): CB 40.989 40.989 40.467 0.522 RESID 13 (I): H 9.673 9.673 9.011 0.662 RESID 14 (T): N 122.917 122.917 124.682 -1.765 RESID 14 (T): HA 4.902 4.902 4.849 0.053 RESID 14 (T): C 173.735 173.735 173.742 -0.007 RESID 14 (T): CA 62.295 62.295 62.551 -0.256 RESID 14 (T): CB 69.562 69.562 69.558 0.004 RESID 14 (T): H 8.788 8.788 8.466 0.322 RESID 15 (L): N 125.286 125.286 127.460 -2.174 RESID 15 (L): HA 4.761 4.761 4.773 -0.012 RESID 15 (L): C 174.822 174.822 175.539 -0.717 RESID 15 (L): CA 52.774 52.774 53.447 -0.673 RESID 15 (L): CB 46.774 46.774 44.423 2.351 RESID 15 (L): H 8.738 8.738 8.039 0.699 RESID 16 (E): N 122.011 122.011 121.367 0.644 RESID 16 (E): HA 4.874 4.874 5.085 -0.211 RESID 16 (E): C 175.895 175.895 175.500 0.395 RESID 16 (E): CA 55.463 55.463 55.609 -0.146 RESID 16 (E): CB 30.423 30.423 29.478 0.945 RESID 16 (E): H 8.193 8.193 8.662 -0.469 RESID 17 (V): N 116.809 116.809 114.723 2.086 RESID 17 (V): HA 4.723 4.723 4.644 0.079 RESID 17 (V): C 173.790 173.790 174.471 -0.681 RESID 17 (V): CA 58.699 58.699 59.135 -0.436 RESID 17 (V): CB 36.531 36.531 35.478 1.053 RESID 17 (V): H 8.812 8.812 8.300 0.511 RESID 18 (E): N 118.350 118.350 119.364 -1.014 RESID 18 (E): HA 4.936 4.936 4.593 0.343 RESID 18 (E): CA 53.469 53.469 53.853 -0.384 RESID 18 (E): CB 31.329 31.329 29.273 2.056 RESID 18 (E): H 8.549 8.549 8.417 0.132 RESID 19 (P): HA 4.083 4.083 4.238 -0.155 RESID 19 (P): C 175.250 175.250 177.634 -2.384 RESID 19 (P): CA 65.476 65.476 65.829 -0.353 RESID 19 (P): CB 31.840 31.840 31.888 -0.048 RESID 20 (S): N 103.757 103.757 109.083 -5.326 RESID 20 (S): HA 4.342 4.342 4.397 -0.055 RESID 20 (S): C 174.574 174.574 174.846 -0.272 RESID 20 (S): CA 57.351 57.351 57.153 0.198 RESID 20 (S): CB 63.368 63.368 62.847 0.521 RESID 20 (S): H 7.071 7.071 8.313 -1.242 RESID 21 (D): N 123.881 123.881 121.461 2.420 RESID 21 (D): HA 4.643 4.643 4.611 0.032 RESID 21 (D): C 176.320 176.320 176.095 0.225 RESID 21 (D): CA 55.976 55.976 55.940 0.036 RESID 21 (D): CB 40.935 40.935 42.077 -1.142 RESID 21 (D): H 8.019 8.019 7.585 0.434 RESID 22 (T): N 109.189 109.189 109.828 -0.639 RESID 22 (T): HA 4.879 4.879 4.440 0.439 RESID 22 (T): C 176.720 176.720 174.483 2.237 RESID 22 (T): CA 59.607 59.607 61.153 -1.546 RESID 22 (T): CB 71.138 71.138 69.882 1.256 RESID 22 (T): H 7.872 7.872 7.927 -0.055 RESID 23 (I): N 121.391 121.391 126.364 -4.973 RESID 23 (I): HA 3.611 3.611 3.793 -0.182 RESID 23 (I): CA 62.184 62.184 63.842 -1.658 RESID 23 (I): CB 34.272 34.272 37.309 -3.038 RESID 23 (I): H 8.581 8.581 9.093 -0.512 RESID 24 (E): HA 3.861 3.861 3.829 0.032 RESID 24 (E): C 178.944 178.944 178.384 0.560 RESID 24 (E): CA 60.514 60.514 60.096 0.418 RESID 24 (E): CB 28.719 28.719 29.343 -0.624 RESID 25 (N): N 121.433 121.433 117.691 3.742 RESID 25 (N): HA 4.521 4.521 4.570 -0.049 RESID 25 (N): C 178.260 178.260 177.880 0.380 RESID 25 (N): CA 55.941 55.941 55.885 0.057 RESID 25 (N): CB 38.342 38.342 39.022 -0.680 RESID 25 (N): H 7.920 7.920 7.547 0.373 RESID 26 (V): N 122.450 122.450 120.517 1.933 RESID 26 (V): HA 3.360 3.360 3.513 -0.153 RESID 26 (V): C 177.758 177.758 177.586 0.172 RESID 26 (V): CA 67.678 67.678 66.647 1.031 RESID 26 (V): CB 30.844 30.844 31.690 -0.846 RESID 26 (V): H 8.129 8.129 7.858 0.271 RESID 27 (K): N 119.093 119.093 118.296 0.797 RESID 27 (K): HA 4.607 4.607 4.095 0.512 RESID 27 (K): C 180.552 180.552 178.569 1.983 RESID 27 (K): CA 59.233 59.233 59.350 -0.117 RESID 27 (K): CB 33.744 33.744 31.906 1.838 RESID 27 (K): H 8.606 8.606 8.306 0.300 RESID 28 (A): N 123.538 123.538 122.436 1.102 RESID 28 (A): HA 4.141 4.141 4.091 0.050 RESID 28 (A): C 180.203 180.203 179.612 0.591 RESID 28 (A): CA 55.264 55.264 54.857 0.407 RESID 28 (A): CB 17.759 17.759 18.341 -0.582 RESID 28 (A): H 8.018 8.018 7.599 0.419 RESID 29 (K): N 120.634 120.634 118.942 1.692 RESID 29 (K): HA 4.169 4.169 4.089 0.080 RESID 29 (K): C 180.295 180.295 178.925 1.370 RESID 29 (K): CA 59.799 59.799 58.021 1.778 RESID 29 (K): CB 33.413 33.413 31.997 1.416 RESID 29 (K): H 7.970 7.970 7.779 0.191 RESID 30 (I): N 121.554 121.554 120.719 0.835 RESID 30 (I): HA 3.465 3.465 3.663 -0.198 RESID 30 (I): C 178.109 178.109 177.758 0.351 RESID 30 (I): CA 66.240 66.240 65.226 1.014 RESID 30 (I): CB 36.819 36.819 37.860 -1.041 RESID 30 (I): H 8.277 8.277 8.003 0.274 RESID 31 (Q): N 123.668 123.668 119.183 4.485 RESID 31 (Q): HA 3.805 3.805 4.164 -0.359 RESID 31 (Q): C 178.933 178.933 178.242 0.691 RESID 31 (Q): CA 60.057 60.057 58.812 1.245 RESID 31 (Q): CB 27.806 27.806 28.456 -0.650 RESID 31 (Q): H 8.533 8.533 7.751 0.782 RESID 32 (D): N 120.284 120.284 118.359 1.925 RESID 32 (D): HA 4.299 4.299 4.480 -0.181 RESID 32 (D): C 177.413 177.413 177.244 0.169 RESID 32 (D): CA 57.518 57.518 56.537 0.981 RESID 32 (D): CB 41.119 41.119 40.931 0.188 RESID 32 (D): H 8.183 8.183 7.838 0.345 RESID 33 (K): N 115.735 115.735 119.452 -3.717 RESID 33 (K): HA 4.255 4.255 4.311 -0.056 RESID 33 (K): C 177.920 177.920 178.259 -0.339 RESID 33 (K): CA 58.388 58.388 57.491 0.897 RESID 33 (K): CB 34.010 34.010 32.812 1.198 RESID 33 (K): H 7.519 7.519 7.428 0.091 RESID 34 (E): N 113.992 113.992 119.161 -5.169 RESID 34 (E): HA 4.545 4.545 4.335 0.210 RESID 34 (E): C 177.854 177.854 177.800 0.054 RESID 34 (E): CA 55.330 55.330 56.853 -1.523 RESID 34 (E): CB 33.286 33.286 30.185 3.101 RESID 34 (E): H 8.664 8.664 8.123 0.541 RESID 35 (G): N 109.282 109.282 108.786 0.496 RESID 35 (G): C 173.957 173.957 173.872 0.085 RESID 35 (G): CA 45.960 45.960 45.446 0.514 RESID 35 (G): H 8.517 8.517 7.917 0.600 RESID 36 (I): N 120.580 120.580 122.032 -1.452 RESID 36 (I): HA 4.359 4.359 4.481 -0.122 RESID 36 (I): CA 57.857 57.857 56.991 0.866 RESID 36 (I): CB 40.555 40.555 40.022 0.534 RESID 36 (I): H 6.130 6.130 7.497 -1.367 RESID 37 (P): HA 4.605 4.605 4.918 -0.313 RESID 37 (P): CA 61.614 61.614 61.740 -0.126 RESID 37 (P): CB 31.683 31.683 31.714 -0.031 RESID 38 (P): HA 4.102 4.102 4.612 -0.510 RESID 38 (P): C 178.383 178.383 177.556 0.827 RESID 38 (P): CA 66.064 66.064 64.911 1.153 RESID 38 (P): CB 32.891 32.891 31.526 1.365 RESID 39 (D): N 113.741 113.741 117.394 -3.653 RESID 39 (D): HA 4.358 4.358 4.441 -0.083 RESID 39 (D): C 177.038 177.038 178.345 -1.307 RESID 39 (D): CA 55.686 55.686 57.023 -1.337 RESID 39 (D): CB 39.711 39.711 40.856 -1.145 RESID 39 (D): H 8.538 8.538 8.503 0.035 RESID 40 (Q): N 117.382 117.382 117.745 -0.363 RESID 40 (Q): HA 4.436 4.436 4.348 0.088 RESID 40 (Q): C 175.221 175.221 176.350 -1.129 RESID 40 (Q): CA 55.517 55.517 56.845 -1.328 RESID 40 (Q): CB 30.278 30.278 29.530 0.748 RESID 40 (Q): H 7.799 7.799 7.865 -0.066 RESID 41 (Q): N 117.867 117.867 118.944 -1.077 RESID 41 (Q): HA 4.080 4.080 5.064 -0.984 RESID 41 (Q): C 175.508 175.508 175.541 -0.033 RESID 41 (Q): CA 56.774 56.774 54.698 2.076 RESID 41 (Q): CB 30.787 30.787 29.075 1.712 RESID 41 (Q): H 7.453 7.453 7.885 -0.432 RESID 42 (R): N 124.860 124.860 124.845 0.015 RESID 42 (R): HA 4.464 4.464 4.656 -0.192 RESID 42 (R): C 174.052 174.052 174.411 -0.359 RESID 42 (R): CA 55.288 55.288 54.618 0.669 RESID 42 (R): CB 32.241 32.241 32.858 -0.617 RESID 42 (R): H 8.706 8.706 8.504 0.202 RESID 43 (L): N 125.126 125.126 126.470 -1.344 RESID 43 (L): HA 5.368 5.368 4.615 0.753 RESID 43 (L): C 175.602 175.602 175.945 -0.343 RESID 43 (L): CA 53.272 53.272 54.234 -0.962 RESID 43 (L): CB 45.274 45.274 42.632 2.642 RESID 43 (L): H 8.926 8.926 8.751 0.175 RESID 44 (I): N 123.154 123.154 123.813 -0.659 RESID 44 (I): HA 5.112 5.112 5.023 0.089 RESID 44 (I): C 175.539 175.539 173.901 1.638 RESID 44 (I): CA 58.541 58.541 60.550 -2.009 RESID 44 (I): CB 41.357 41.357 41.959 -0.603 RESID 44 (I): H 9.229 9.229 8.407 0.822 RESID 45 (F): N 125.993 125.993 126.487 -0.494 RESID 45 (F): HA 4.993 4.993 5.028 -0.035 RESID 45 (F): C 173.984 173.984 174.559 -0.575 RESID 45 (F): CA 57.392 57.392 57.073 0.319 RESID 45 (F): CB 44.079 44.079 43.144 0.935 RESID 45 (F): H 8.988 8.988 8.460 0.528 RESID 46 (A): N 131.754 131.754 129.263 2.491 RESID 46 (A): HA 3.676 3.676 3.781 -0.105 RESID 46 (A): C 177.431 177.431 177.186 0.245 RESID 46 (A): CA 52.448 52.448 52.925 -0.477 RESID 46 (A): CB 16.765 16.765 17.227 -0.462 RESID 46 (A): H 8.777 8.777 8.630 0.147 RESID 47 (G): N 102.476 102.476 102.594 -0.118 RESID 47 (G): C 172.195 172.195 174.303 -2.108 RESID 47 (G): CA 46.215 46.215 45.010 1.205 RESID 47 (G): H 8.496 8.496 8.380 0.116 RESID 48 (K): N 118.026 118.026 120.671 -2.645 RESID 48 (K): HA 4.650 4.650 4.627 0.023 RESID 48 (K): C 174.462 174.462 175.003 -0.541 RESID 48 (K): CA 54.347 54.347 54.891 -0.544 RESID 48 (K): CB 35.224 35.224 34.610 0.614 RESID 48 (K): H 7.838 7.838 7.557 0.281 RESID 49 (Q): N 121.979 121.979 123.275 -1.296 RESID 49 (Q): HA 4.781 4.781 4.699 0.082 RESID 49 (Q): C 175.644 175.644 175.560 0.084 RESID 49 (Q): CA 54.761 54.761 55.418 -0.657 RESID 49 (Q): CB 30.450 30.450 29.668 0.782 RESID 49 (Q): H 8.794 8.794 8.618 0.176 RESID 50 (L): N 126.623 126.623 128.115 -1.492 RESID 50 (L): HA 3.995 3.995 3.647 0.348 RESID 50 (L): C 176.618 176.618 175.695 0.923 RESID 50 (L): CA 54.698 54.698 53.618 1.080 RESID 50 (L): CB 41.067 41.067 41.410 -0.343 RESID 50 (L): H 8.578 8.578 8.349 0.229 RESID 51 (E): N 123.491 123.491 124.939 -1.448 RESID 51 (E): HA 4.498 4.498 4.324 0.174 RESID 51 (E): C 175.448 175.448 177.197 -1.749 RESID 51 (E): CA 55.734 55.734 55.626 0.108 RESID 51 (E): CB 32.008 32.008 31.439 0.569 RESID 51 (E): H 8.413 8.413 8.223 0.190 RESID 52 (D): N 120.516 120.516 125.672 -5.156 RESID 52 (D): HA 4.338 4.338 4.462 -0.124 RESID 52 (D): CA 56.735 56.735 56.946 -0.211 RESID 52 (D): CB 40.710 40.710 40.284 0.426 RESID 52 (D): H 8.177 8.177 8.748 -0.571 RESID 53 (G): C 174.769 174.769 174.992 -0.223 RESID 53 (G): CA 45.178 45.178 45.711 -0.533 RESID 54 (R): N 119.448 119.448 119.133 0.315 RESID 54 (R): HA 4.691 4.691 4.331 0.360 RESID 54 (R): C 175.346 175.346 175.571 -0.225 RESID 54 (R): CA 54.363 54.363 56.191 -1.827 RESID 54 (R): CB 32.727 32.727 30.673 2.054 RESID 54 (R): H 7.469 7.469 7.653 -0.184 RESID 55 (T): N 108.975 108.975 110.467 -1.492 RESID 55 (T): HA 5.214 5.214 4.630 0.584 RESID 55 (T): C 176.503 176.503 175.481 1.022 RESID 55 (T): CA 59.748 59.748 60.482 -0.734 RESID 55 (T): CB 72.442 72.442 71.147 1.295 RESID 55 (T): H 8.861 8.861 8.067 0.794 RESID 56 (L): N 117.898 117.898 121.471 -3.573 RESID 56 (L): HA 4.027 4.027 3.927 0.100 RESID 56 (L): C 180.695 180.695 179.069 1.626 RESID 56 (L): CA 58.627 58.627 58.399 0.228 RESID 56 (L): CB 40.250 40.250 41.666 -1.416 RESID 56 (L): H 8.210 8.210 8.605 -0.395 RESID 57 (S): N 113.360 113.360 113.297 0.063 RESID 57 (S): HA 4.228 4.228 4.296 -0.068 RESID 57 (S): C 178.231 178.231 177.040 1.191 RESID 57 (S): CA 61.123 61.123 60.819 0.304 RESID 57 (S): CB 62.379 62.379 62.487 -0.108 RESID 57 (S): H 8.346 8.346 8.129 0.217 RESID 58 (D): N 124.637 124.637 122.180 2.457 RESID 58 (D): HA 4.257 4.257 4.395 -0.138 RESID 58 (D): C 177.422 177.422 176.928 0.494 RESID 58 (D): CA 57.406 57.406 56.102 1.304 RESID 58 (D): CB 40.387 40.387 40.847 -0.460 RESID 58 (D): H 7.934 7.934 7.701 0.233 RESID 59 (Y): N 115.716 115.716 117.619 -1.903 RESID 59 (Y): HA 4.630 4.630 4.566 0.064 RESID 59 (Y): C 174.684 174.684 175.001 -0.317 RESID 59 (Y): CA 58.393 58.393 57.993 0.400 RESID 59 (Y): CB 40.033 40.033 38.473 1.560 RESID 59 (Y): H 7.251 7.251 7.544 -0.293 RESID 60 (N): N 115.950 115.950 113.855 2.095 RESID 60 (N): HA 4.335 4.335 4.346 -0.011 RESID 60 (N): C 174.293 174.293 174.220 0.073 RESID 60 (N): CA 54.207 54.207 54.665 -0.458 RESID 60 (N): CB 37.415 37.415 37.217 0.198 RESID 60 (N): H 8.158 8.158 7.736 0.422 RESID 61 (I): N 119.182 119.182 120.426 -1.244 RESID 61 (I): HA 3.345 3.345 3.652 -0.307 RESID 61 (I): C 174.354 174.354 175.014 -0.660 RESID 61 (I): CA 62.785 62.785 61.208 1.577 RESID 61 (I): CB 36.807 36.807 37.164 -0.358 RESID 61 (I): H 7.288 7.288 7.752 -0.464 RESID 62 (Q): N 125.061 125.061 127.624 -2.563 RESID 62 (Q): HA 4.473 4.473 4.565 -0.092 RESID 62 (Q): C 175.499 175.499 174.824 0.675 RESID 62 (Q): CA 53.560 53.560 53.759 -0.199 RESID 62 (Q): CB 31.788 31.788 30.243 1.545 RESID 62 (Q): H 7.639 7.639 8.147 -0.508 RESID 63 (K): N 120.334 120.334 118.107 2.227 RESID 63 (K): HA 3.925 3.925 3.998 -0.073 RESID 63 (K): C 176.002 176.002 176.875 -0.873 RESID 63 (K): CA 58.170 58.170 57.814 0.356 RESID 63 (K): CB 32.554 32.554 32.005 0.549 RESID 63 (K): H 8.435 8.435 8.399 0.036 RESID 64 (E): N 115.237 115.237 117.118 -1.881 RESID 64 (E): HA 3.320 3.320 3.379 -0.059 RESID 64 (E): C 175.195 175.195 175.586 -0.391 RESID 64 (E): CA 58.469 58.469 57.493 0.976 RESID 64 (E): CB 26.047 26.047 28.449 -2.402 RESID 64 (E): H 9.287 9.287 8.610 0.677 RESID 65 (S): N 115.316 115.316 115.874 -0.558 RESID 65 (S): HA 4.580 4.580 4.582 -0.002 RESID 65 (S): C 171.967 171.967 174.109 -2.142 RESID 65 (S): CA 61.101 61.101 59.895 1.206 RESID 65 (S): CB 64.915 64.915 63.780 1.135 RESID 65 (S): H 7.759 7.759 7.459 0.300 RESID 66 (T): N 117.579 117.579 120.889 -3.310 RESID 66 (T): HA 5.248 5.248 5.518 -0.270 RESID 66 (T): C 173.440 173.440 174.714 -1.274 RESID 66 (T): CA 62.453 62.453 62.091 0.362 RESID 66 (T): CB 70.381 70.381 69.582 0.799 RESID 66 (T): H 8.676 8.676 8.461 0.215 RESID 67 (L): N 127.831 127.831 122.061 5.770 RESID 67 (L): HA 4.984 4.984 5.231 -0.247 RESID 67 (L): C 175.134 175.134 175.298 -0.164 RESID 67 (L): CA 53.969 53.969 52.865 1.104 RESID 67 (L): CB 44.366 44.366 45.122 -0.756 RESID 67 (L): H 9.337 9.337 8.764 0.573 RESID 68 (H): N 119.168 119.168 117.296 1.872 RESID 68 (H): HA 5.332 5.332 5.711 -0.379 RESID 68 (H): CA 56.481 56.481 55.092 1.389 RESID 68 (H): CB 32.569 32.569 33.077 -0.508 RESID 68 (H): H 9.125 9.125 8.681 0.444 RESID 69 (L): N 124.015 124.015 122.444 1.571 RESID 69 (L): HA 5.091 5.091 5.268 -0.177 RESID 69 (L): C 174.275 174.275 174.395 -0.120 RESID 69 (L): CA 53.534 53.534 53.136 0.397 RESID 69 (L): CB 44.574 44.574 45.656 -1.082 RESID 69 (L): H 8.516 8.516 8.532 -0.016 RESID 70 (V): N 129.337 129.337 125.502 3.835 RESID 70 (V): HA 4.118 4.118 4.453 -0.335 RESID 70 (V): C 173.580 173.580 174.708 -1.128 RESID 70 (V): CA 61.357 61.357 60.850 0.507 RESID 70 (V): CB 34.702 34.702 33.942 0.760 RESID 70 (V): H 9.221 9.221 8.450 0.771 RESID 71 (L): N 126.166 126.166 128.444 -2.278 RESID 71 (L): HA 5.112 5.112 4.645 0.467 RESID 71 (L): C 177.924 177.924 177.112 0.812 RESID 71 (L): CA 53.799 53.799 54.934 -1.135 RESID 71 (L): CB 42.032 42.032 41.957 0.075 RESID 71 (L): H 8.465 8.465 8.702 -0.237 RESID 72 (R): N 124.879 124.879 124.516 0.363 RESID 72 (R): HA 4.315 4.315 4.297 0.018 RESID 72 (R): C 175.200 175.200 176.232 -1.032 RESID 72 (R): CA 56.108 56.108 56.812 -0.704 RESID 72 (R): CB 31.412 31.412 30.964 0.448 RESID 72 (R): H 8.975 8.975 8.433 0.542 RESID 73 (L): N 123.827 123.827 116.525 7.302 RESID 73 (L): HA 4.360 4.360 4.026 0.334 RESID 73 (L): C 177.545 177.545 177.971 -0.426 RESID 73 (L): CA 54.862 54.862 55.361 -0.499 RESID 73 (L): CB 42.349 42.349 40.261 2.088 RESID 73 (L): H 8.168 8.168 8.147 0.021 RESID 74 (R): N 122.614 122.614 119.858 2.756 RESID 74 (R): HA 4.256 4.256 4.149 0.107 RESID 74 (R): C 176.848 176.848 177.234 -0.386 RESID 74 (R): CA 56.534 56.534 57.698 -1.164 RESID 74 (R): CB 30.710 30.710 30.214 0.496 RESID 74 (R): H 8.502 8.502 8.370 0.132 RESID 75 (G): N 111.362 111.362 106.071 5.291 RESID 75 (G): C 173.625 173.625 173.128 0.497 RESID 75 (G): CA 45.276 45.276 45.040 0.236 RESID 75 (G): H 8.506 8.506 8.175 0.331 N HA C CA CB H RESID 2 (Q): -0.710 -0.143 0.116 -0.823 0.923 -0.102 RESID 3 (I): -4.208 -0.050 -1.104 0.320 1.234 0.164 RESID 4 (F): -4.261 0.668 -0.232 -0.583 2.753 0.561 RESID 5 (V): -2.714 0.345 -0.102 -1.250 0.418 0.514 RESID 6 (K): -1.056 0.182 1.323 0.632 0.276 0.292 RESID 7 (T): -0.325 0.329 1.022 -0.788 0.292 0.410 RESID 8 (L): -0.043 0.192 -0.551 -0.433 -0.458 0.873 RESID 9 (T): -1.858 0.210 -0.319 -1.351 -0.187 -0.186 RESID 10 (G): -1.947 ----- 0.729 1.124 ----- -0.104 RESID 11 (K): 2.907 -0.225 0.355 1.367 -0.519 -0.453 RESID 12 (T): 5.168 0.140 -0.490 0.264 -0.464 0.333 RESID 13 (I): 2.205 -0.013 0.266 -0.308 0.522 0.662 RESID 14 (T): -1.765 0.053 -0.007 -0.256 0.004 0.322 RESID 15 (L): -2.174 -0.012 -0.717 -0.673 2.351 0.699 RESID 16 (E): 0.644 -0.211 0.395 -0.146 0.945 -0.469 RESID 17 (V): 2.086 0.079 -0.681 -0.436 1.053 0.511 RESID 18 (E): -1.014 0.343 ----- -0.384 2.056 0.132 RESID 19 (P): ----- -0.155 -2.384 -0.353 -0.048 ----- RESID 20 (S): -5.326 -0.055 -0.272 0.198 0.521 -1.242 RESID 21 (D): 2.420 0.032 0.225 0.036 -1.142 0.434 RESID 22 (T): -0.639 0.439 2.237 -1.546 1.256 -0.055 RESID 23 (I): -4.973 -0.182 ----- -1.658 -3.038 -0.512 RESID 24 (E): ----- 0.032 0.560 0.418 -0.624 ----- RESID 25 (N): 3.742 -0.049 0.380 0.057 -0.680 0.373 RESID 26 (V): 1.933 -0.153 0.172 1.031 -0.846 0.271 RESID 27 (K): 0.797 0.512 1.983 -0.117 1.838 0.300 RESID 28 (A): 1.102 0.050 0.591 0.407 -0.582 0.419 RESID 29 (K): 1.692 0.080 1.370 1.778 1.416 0.191 RESID 30 (I): 0.835 -0.198 0.351 1.014 -1.041 0.274 RESID 31 (Q): 4.485 -0.359 0.691 1.245 -0.650 0.782 RESID 32 (D): 1.925 -0.181 0.169 0.981 0.188 0.345 RESID 33 (K): -3.717 -0.056 -0.339 0.897 1.198 0.091 RESID 34 (E): -5.169 0.210 0.054 -1.523 3.101 0.541 RESID 35 (G): 0.496 ----- 0.085 0.514 ----- 0.600 RESID 36 (I): -1.452 -0.122 ----- 0.866 0.534 -1.367 RESID 37 (P): ----- -0.313 ----- -0.126 -0.031 ----- RESID 38 (P): ----- -0.510 0.827 1.153 1.365 ----- RESID 39 (D): -3.653 -0.083 -1.307 -1.337 -1.145 0.035 RESID 40 (Q): -0.363 0.088 -1.129 -1.328 0.748 -0.066 RESID 41 (Q): -1.077 -0.984 -0.033 2.076 1.712 -0.432 RESID 42 (R): 0.015 -0.192 -0.359 0.669 -0.617 0.202 RESID 43 (L): -1.344 0.753 -0.343 -0.962 2.642 0.175 RESID 44 (I): -0.659 0.089 1.638 -2.009 -0.603 0.822 RESID 45 (F): -0.494 -0.035 -0.575 0.319 0.935 0.528 RESID 46 (A): 2.491 -0.105 0.245 -0.477 -0.462 0.147 RESID 47 (G): -0.118 ----- -2.108 1.205 ----- 0.116 RESID 48 (K): -2.645 0.023 -0.541 -0.544 0.614 0.281 RESID 49 (Q): -1.296 0.082 0.084 -0.657 0.782 0.176 RESID 50 (L): -1.492 0.348 0.923 1.080 -0.343 0.229 RESID 51 (E): -1.448 0.174 -1.749 0.108 0.569 0.190 RESID 52 (D): -5.156 -0.124 ----- -0.211 0.426 -0.571 RESID 53 (G): ----- ----- -0.223 -0.533 ----- ----- RESID 54 (R): 0.315 0.360 -0.225 -1.827 2.054 -0.184 RESID 55 (T): -1.492 0.584 1.022 -0.734 1.295 0.794 RESID 56 (L): -3.573 0.100 1.626 0.228 -1.416 -0.395 RESID 57 (S): 0.063 -0.068 1.191 0.304 -0.108 0.217 RESID 58 (D): 2.457 -0.138 0.494 1.304 -0.460 0.233 RESID 59 (Y): -1.903 0.064 -0.317 0.400 1.560 -0.293 RESID 60 (N): 2.095 -0.011 0.073 -0.458 0.198 0.422 RESID 61 (I): -1.244 -0.307 -0.660 1.577 -0.358 -0.464 RESID 62 (Q): -2.563 -0.092 0.675 -0.199 1.545 -0.508 RESID 63 (K): 2.227 -0.073 -0.873 0.356 0.549 0.036 RESID 64 (E): -1.881 -0.059 -0.391 0.976 -2.402 0.677 RESID 65 (S): -0.558 -0.002 -2.142 1.206 1.135 0.300 RESID 66 (T): -3.310 -0.270 -1.274 0.362 0.799 0.215 RESID 67 (L): 5.770 -0.247 -0.164 1.104 -0.756 0.573 RESID 68 (H): 1.872 -0.379 ----- 1.389 -0.508 0.444 RESID 69 (L): 1.571 -0.177 -0.120 0.397 -1.082 -0.016 RESID 70 (V): 3.835 -0.335 -1.128 0.507 0.760 0.771 RESID 71 (L): -2.278 0.467 0.812 -1.135 0.075 -0.237 RESID 72 (R): 0.363 0.018 -1.032 -0.704 0.448 0.542 RESID 73 (L): 7.302 0.334 -0.426 -0.499 2.088 0.021 RESID 74 (R): 2.756 0.107 -0.386 -1.164 0.496 0.132 RESID 75 (G): 5.291 ----- 0.497 0.236 ----- 0.331 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 70 Average Difference: 0.216 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 80 Average Difference: -0.032 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 69 Average Difference: 0.058 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 75 Average Difference: -0.053 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 70 Average Difference: -0.362 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 70 Average Difference: -0.180 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 118.785 1.280 RESID 1 (M): HA 4.646 4.646 4.807 -0.161 RESID 1 (M): C 172.845 172.845 175.093 -2.248 RESID 1 (M): CA 54.639 54.639 53.001 1.638 RESID 1 (M): CB 35.102 35.102 35.164 -0.062 RESID 1 (M): H 9.144 9.144 8.365 0.779 RESID 2 (Q): N 120.901 120.901 118.629 2.272 RESID 2 (Q): HA 5.363 5.363 5.506 -0.143 RESID 2 (Q): C 176.031 176.031 175.462 0.569 RESID 2 (Q): CA 54.298 54.298 54.188 0.110 RESID 2 (Q): CB 30.846 30.846 31.689 -0.843 RESID 2 (Q): H 8.374 8.374 8.398 -0.024 RESID 3 (I): N 114.155 114.155 117.086 -2.931 RESID 3 (I): HA 4.155 4.155 4.390 -0.235 RESID 3 (I): C 172.420 172.420 173.291 -0.871 RESID 3 (I): CA 59.485 59.485 59.409 0.076 RESID 3 (I): CB 41.975 41.975 41.339 0.636 RESID 3 (I): H 8.304 8.304 7.896 0.408 RESID 4 (F): N 118.637 118.637 121.311 -2.674 RESID 4 (F): HA 5.491 5.491 4.992 0.499 RESID 4 (F): C 174.783 174.783 175.045 -0.262 RESID 4 (F): CA 55.216 55.216 56.501 -1.285 RESID 4 (F): CB 41.068 41.068 39.814 1.254 RESID 4 (F): H 8.591 8.591 8.220 0.371 RESID 5 (V): N 122.329 122.329 125.465 -3.136 RESID 5 (V): HA 4.687 4.687 4.557 0.130 RESID 5 (V): C 174.507 174.507 174.797 -0.290 RESID 5 (V): CA 60.687 60.687 61.691 -1.004 RESID 5 (V): CB 33.524 33.524 32.974 0.550 RESID 5 (V): H 9.353 9.353 9.021 0.332 RESID 6 (K): N 128.507 128.507 129.492 -0.985 RESID 6 (K): HA 5.447 5.447 5.427 0.020 RESID 6 (K): C 177.564 177.564 176.376 1.188 RESID 6 (K): CA 54.528 54.528 53.745 0.784 RESID 6 (K): CB 35.446 35.446 35.401 0.045 RESID 6 (K): H 9.143 9.143 9.025 0.118 RESID 7 (T): N 115.899 115.899 116.974 -1.075 RESID 7 (T): HA 5.172 5.172 4.868 0.304 RESID 7 (T): C 177.067 177.067 175.931 1.136 RESID 7 (T): CA 60.535 60.535 61.249 -0.714 RESID 7 (T): CB 70.474 70.474 70.331 0.143 RESID 7 (T): H 8.903 8.903 8.434 0.469 RESID 8 (L): N 119.810 119.810 120.071 -0.261 RESID 8 (L): HA 4.417 4.417 4.249 0.168 RESID 8 (L): C 178.319 178.319 178.304 0.015 RESID 8 (L): CA 56.884 56.884 57.361 -0.477 RESID 8 (L): CB 40.955 40.955 41.546 -0.591 RESID 8 (L): H 9.348 9.348 8.415 0.933 RESID 9 (T): N 104.851 104.851 106.984 -2.133 RESID 9 (T): HA 4.463 4.463 4.282 0.181 RESID 9 (T): C 175.508 175.508 175.564 -0.056 RESID 9 (T): CA 61.082 61.082 62.025 -0.943 RESID 9 (T): CB 68.889 68.889 68.590 0.299 RESID 9 (T): H 7.634 7.634 7.701 -0.067 RESID 10 (G): N 108.799 108.799 109.913 -1.114 RESID 10 (G): C 174.073 174.073 173.319 0.754 RESID 10 (G): CA 45.887 45.887 44.918 0.969 RESID 10 (G): H 7.672 7.672 7.554 0.118 RESID 11 (K): N 123.011 123.011 119.984 3.027 RESID 11 (K): HA 4.387 4.387 4.616 -0.229 RESID 11 (K): C 175.797 175.797 175.364 0.433 RESID 11 (K): CA 56.519 56.519 55.175 1.343 RESID 11 (K): CB 33.470 33.470 33.998 -0.528 RESID 11 (K): H 7.483 7.483 7.943 -0.460 RESID 12 (T): N 121.542 121.542 117.019 4.523 RESID 12 (T): HA 5.022 5.022 4.769 0.253 RESID 12 (T): C 173.927 173.927 174.313 -0.386 RESID 12 (T): CA 62.410 62.410 62.551 -0.141 RESID 12 (T): CB 69.978 69.978 70.157 -0.179 RESID 12 (T): H 8.701 8.701 8.434 0.267 RESID 13 (I): N 129.326 129.326 130.164 -0.838 RESID 13 (I): HA 4.410 4.410 4.378 0.032 RESID 13 (I): C 175.089 175.089 174.778 0.311 RESID 13 (I): CA 60.205 60.205 60.335 -0.130 RESID 13 (I): CB 40.989 40.989 39.896 1.093 RESID 13 (I): H 9.673 9.673 9.033 0.640 RESID 14 (T): N 122.917 122.917 125.325 -2.408 RESID 14 (T): HA 4.902 4.902 4.882 0.020 RESID 14 (T): C 173.735 173.735 173.580 0.155 RESID 14 (T): CA 62.295 62.295 62.301 -0.006 RESID 14 (T): CB 69.562 69.562 69.229 0.333 RESID 14 (T): H 8.788 8.788 8.532 0.256 RESID 15 (L): N 125.286 125.286 125.689 -0.403 RESID 15 (L): HA 4.761 4.761 4.651 0.110 RESID 15 (L): C 174.822 174.822 175.780 -0.958 RESID 15 (L): CA 52.774 52.774 52.539 0.235 RESID 15 (L): CB 46.774 46.774 44.066 2.708 RESID 15 (L): H 8.738 8.738 8.078 0.660 RESID 16 (E): N 122.011 122.011 121.982 0.029 RESID 16 (E): HA 4.874 4.874 5.034 -0.160 RESID 16 (E): C 175.895 175.895 175.694 0.201 RESID 16 (E): CA 55.463 55.463 55.375 0.088 RESID 16 (E): CB 30.423 30.423 29.696 0.727 RESID 16 (E): H 8.193 8.193 8.545 -0.352 RESID 17 (V): N 116.809 116.809 115.557 1.252 RESID 17 (V): HA 4.723 4.723 4.490 0.233 RESID 17 (V): C 173.790 173.790 174.142 -0.352 RESID 17 (V): CA 58.699 58.699 59.177 -0.478 RESID 17 (V): CB 36.531 36.531 35.435 1.096 RESID 17 (V): H 8.812 8.812 7.962 0.851 RESID 18 (E): N 118.350 118.350 118.848 -0.498 RESID 18 (E): HA 4.936 4.936 4.720 0.216 RESID 18 (E): CA 53.469 53.469 53.474 -0.005 RESID 18 (E): CB 31.329 31.329 29.721 1.608 RESID 18 (E): H 8.549 8.549 8.538 0.011 RESID 19 (P): HA 4.083 4.083 4.275 -0.192 RESID 19 (P): C 175.250 175.250 177.457 -2.207 RESID 19 (P): CA 65.476 65.476 65.315 0.161 RESID 19 (P): CB 31.840 31.840 32.322 -0.482 RESID 20 (S): N 103.757 103.757 110.715 -6.958 RESID 20 (S): HA 4.342 4.342 4.521 -0.179 RESID 20 (S): C 174.574 174.574 174.188 0.386 RESID 20 (S): CA 57.351 57.351 56.313 1.038 RESID 20 (S): CB 63.368 63.368 62.909 0.459 RESID 20 (S): H 7.071 7.071 8.090 -1.019 RESID 21 (D): N 123.881 123.881 122.933 0.948 RESID 21 (D): HA 4.643 4.643 4.564 0.079 RESID 21 (D): C 176.320 176.320 175.957 0.363 RESID 21 (D): CA 55.976 55.976 55.569 0.407 RESID 21 (D): CB 40.935 40.935 42.042 -1.107 RESID 21 (D): H 8.019 8.019 7.540 0.479 RESID 22 (T): N 109.189 109.189 110.440 -1.251 RESID 22 (T): HA 4.879 4.879 4.527 0.352 RESID 22 (T): C 176.720 176.720 174.337 2.383 RESID 22 (T): CA 59.607 59.607 61.421 -1.814 RESID 22 (T): CB 71.138 71.138 70.526 0.612 RESID 22 (T): H 7.872 7.872 7.829 0.043 RESID 23 (I): N 121.391 121.391 127.160 -5.769 RESID 23 (I): HA 3.611 3.611 3.732 -0.121 RESID 23 (I): CA 62.184 62.184 63.644 -1.460 RESID 23 (I): CB 34.272 34.272 37.289 -3.017 RESID 23 (I): H 8.581 8.581 8.923 -0.342 RESID 24 (E): HA 3.861 3.861 3.932 -0.071 RESID 24 (E): C 178.944 178.944 178.877 0.067 RESID 24 (E): CA 60.514 60.514 59.647 0.867 RESID 24 (E): CB 28.719 28.719 29.386 -0.667 RESID 25 (N): N 121.433 121.433 117.553 3.880 RESID 25 (N): HA 4.521 4.521 4.533 -0.012 RESID 25 (N): C 178.260 178.260 177.761 0.499 RESID 25 (N): CA 55.941 55.941 56.069 -0.128 RESID 25 (N): CB 38.342 38.342 38.515 -0.173 RESID 25 (N): H 7.920 7.920 7.593 0.327 RESID 26 (V): N 122.450 122.450 120.183 2.267 RESID 26 (V): HA 3.360 3.360 3.490 -0.130 RESID 26 (V): C 177.758 177.758 177.750 0.008 RESID 26 (V): CA 67.678 67.678 67.246 0.432 RESID 26 (V): CB 30.844 30.844 31.664 -0.820 RESID 26 (V): H 8.129 8.129 7.834 0.295 RESID 27 (K): N 119.093 119.093 118.690 0.403 RESID 27 (K): HA 4.607 4.607 4.093 0.514 RESID 27 (K): C 180.552 180.552 178.582 1.970 RESID 27 (K): CA 59.233 59.233 59.222 0.011 RESID 27 (K): CB 33.744 33.744 31.876 1.868 RESID 27 (K): H 8.606 8.606 8.151 0.455 RESID 28 (A): N 123.538 123.538 122.988 0.550 RESID 28 (A): HA 4.141 4.141 4.143 -0.002 RESID 28 (A): C 180.203 180.203 179.814 0.389 RESID 28 (A): CA 55.264 55.264 54.944 0.320 RESID 28 (A): CB 17.759 17.759 18.210 -0.451 RESID 28 (A): H 8.018 8.018 7.723 0.295 RESID 29 (K): N 120.634 120.634 118.244 2.390 RESID 29 (K): HA 4.169 4.169 4.091 0.078 RESID 29 (K): C 180.295 180.295 178.802 1.493 RESID 29 (K): CA 59.799 59.799 57.709 2.090 RESID 29 (K): CB 33.413 33.413 31.909 1.504 RESID 29 (K): H 7.970 7.970 7.763 0.207 RESID 30 (I): N 121.554 121.554 120.461 1.093 RESID 30 (I): HA 3.465 3.465 3.656 -0.191 RESID 30 (I): C 178.109 178.109 177.511 0.598 RESID 30 (I): CA 66.240 66.240 65.072 1.169 RESID 30 (I): CB 36.819 36.819 37.618 -0.799 RESID 30 (I): H 8.277 8.277 7.724 0.553 RESID 31 (Q): N 123.668 123.668 120.228 3.440 RESID 31 (Q): HA 3.805 3.805 4.148 -0.343 RESID 31 (Q): C 178.933 178.933 177.944 0.989 RESID 31 (Q): CA 60.057 60.057 58.962 1.095 RESID 31 (Q): CB 27.806 27.806 28.550 -0.744 RESID 31 (Q): H 8.533 8.533 7.799 0.734 RESID 32 (D): N 120.284 120.284 118.195 2.089 RESID 32 (D): HA 4.299 4.299 4.423 -0.124 RESID 32 (D): C 177.413 177.413 177.553 -0.140 RESID 32 (D): CA 57.518 57.518 56.548 0.970 RESID 32 (D): CB 41.119 41.119 40.774 0.345 RESID 32 (D): H 8.183 8.183 7.742 0.441 RESID 33 (K): N 115.735 115.735 118.190 -2.455 RESID 33 (K): HA 4.255 4.255 4.381 -0.126 RESID 33 (K): C 177.920 177.920 178.295 -0.375 RESID 33 (K): CA 58.388 58.388 57.634 0.754 RESID 33 (K): CB 34.010 34.010 33.209 0.801 RESID 33 (K): H 7.519 7.519 7.525 -0.006 RESID 34 (E): N 113.992 113.992 118.295 -4.303 RESID 34 (E): HA 4.545 4.545 4.270 0.275 RESID 34 (E): C 177.854 177.854 177.710 0.144 RESID 34 (E): CA 55.330 55.330 57.140 -1.810 RESID 34 (E): CB 33.286 33.286 30.269 3.017 RESID 34 (E): H 8.664 8.664 8.215 0.449 RESID 35 (G): N 109.282 109.282 108.867 0.415 RESID 35 (G): C 173.957 173.957 174.482 -0.525 RESID 35 (G): CA 45.960 45.960 45.229 0.731 RESID 35 (G): H 8.517 8.517 7.774 0.743 RESID 36 (I): N 120.580 120.580 123.075 -2.495 RESID 36 (I): HA 4.359 4.359 4.516 -0.157 RESID 36 (I): CA 57.857 57.857 57.324 0.533 RESID 36 (I): CB 40.555 40.555 38.832 1.723 RESID 36 (I): H 6.130 6.130 7.609 -1.479 RESID 37 (P): HA 4.605 4.605 4.914 -0.309 RESID 37 (P): CA 61.614 61.614 61.493 0.121 RESID 37 (P): CB 31.683 31.683 31.753 -0.070 RESID 38 (P): HA 4.102 4.102 4.542 -0.440 RESID 38 (P): C 178.383 178.383 177.327 1.056 RESID 38 (P): CA 66.064 66.064 65.206 0.858 RESID 38 (P): CB 32.891 32.891 31.834 1.057 RESID 39 (D): N 113.741 113.741 116.049 -2.308 RESID 39 (D): HA 4.358 4.358 4.455 -0.097 RESID 39 (D): C 177.038 177.038 178.170 -1.132 RESID 39 (D): CA 55.686 55.686 56.951 -1.265 RESID 39 (D): CB 39.711 39.711 40.944 -1.234 RESID 39 (D): H 8.538 8.538 8.343 0.195 RESID 40 (Q): N 117.382 117.382 117.034 0.348 RESID 40 (Q): HA 4.436 4.436 4.423 0.013 RESID 40 (Q): C 175.221 175.221 175.617 -0.396 RESID 40 (Q): CA 55.517 55.517 55.970 -0.453 RESID 40 (Q): CB 30.278 30.278 29.629 0.649 RESID 40 (Q): H 7.799 7.799 7.805 -0.006 RESID 41 (Q): N 117.867 117.867 117.141 0.726 RESID 41 (Q): HA 4.080 4.080 5.070 -0.990 RESID 41 (Q): C 175.508 175.508 175.878 -0.370 RESID 41 (Q): CA 56.774 56.774 54.157 2.617 RESID 41 (Q): CB 30.787 30.787 30.620 0.167 RESID 41 (Q): H 7.453 7.453 7.823 -0.370 RESID 42 (R): N 124.860 124.860 121.711 3.149 RESID 42 (R): HA 4.464 4.464 4.571 -0.107 RESID 42 (R): C 174.052 174.052 174.316 -0.264 RESID 42 (R): CA 55.288 55.288 54.825 0.463 RESID 42 (R): CB 32.241 32.241 33.917 -1.676 RESID 42 (R): H 8.706 8.706 8.415 0.291 RESID 43 (L): N 125.126 125.126 126.773 -1.647 RESID 43 (L): HA 5.368 5.368 4.678 0.690 RESID 43 (L): C 175.602 175.602 175.411 0.191 RESID 43 (L): CA 53.272 53.272 54.161 -0.889 RESID 43 (L): CB 45.274 45.274 42.745 2.529 RESID 43 (L): H 8.926 8.926 8.287 0.639 RESID 44 (I): N 123.154 123.154 124.035 -0.881 RESID 44 (I): HA 5.112 5.112 4.777 0.335 RESID 44 (I): C 175.539 175.539 173.794 1.745 RESID 44 (I): CA 58.541 58.541 60.692 -2.151 RESID 44 (I): CB 41.357 41.357 41.585 -0.228 RESID 44 (I): H 9.229 9.229 8.588 0.641 RESID 45 (F): N 125.993 125.993 127.323 -1.330 RESID 45 (F): HA 4.993 4.993 5.056 -0.063 RESID 45 (F): C 173.984 173.984 174.587 -0.603 RESID 45 (F): CA 57.392 57.392 56.455 0.937 RESID 45 (F): CB 44.079 44.079 42.824 1.255 RESID 45 (F): H 8.988 8.988 8.696 0.292 RESID 46 (A): N 131.754 131.754 129.334 2.420 RESID 46 (A): HA 3.676 3.676 3.714 -0.038 RESID 46 (A): C 177.431 177.431 176.744 0.687 RESID 46 (A): CA 52.448 52.448 52.708 -0.260 RESID 46 (A): CB 16.765 16.765 17.541 -0.776 RESID 46 (A): H 8.777 8.777 8.736 0.041 RESID 47 (G): N 102.476 102.476 102.822 -0.346 RESID 47 (G): C 172.195 172.195 174.426 -2.231 RESID 47 (G): CA 46.215 46.215 44.910 1.305 RESID 47 (G): H 8.496 8.496 8.350 0.146 RESID 48 (K): N 118.026 118.026 123.052 -5.026 RESID 48 (K): HA 4.650 4.650 4.461 0.189 RESID 48 (K): C 174.462 174.462 175.498 -1.036 RESID 48 (K): CA 54.347 54.347 55.537 -1.190 RESID 48 (K): CB 35.224 35.224 33.597 1.627 RESID 48 (K): H 7.838 7.838 7.652 0.186 RESID 49 (Q): N 121.979 121.979 124.231 -2.252 RESID 49 (Q): HA 4.781 4.781 4.631 0.150 RESID 49 (Q): C 175.644 175.644 175.398 0.246 RESID 49 (Q): CA 54.761 54.761 55.326 -0.565 RESID 49 (Q): CB 30.450 30.450 29.590 0.861 RESID 49 (Q): H 8.794 8.794 8.625 0.169 RESID 50 (L): N 126.623 126.623 126.509 0.114 RESID 50 (L): HA 3.995 3.995 3.766 0.229 RESID 50 (L): C 176.618 176.618 175.934 0.684 RESID 50 (L): CA 54.698 54.698 53.628 1.070 RESID 50 (L): CB 41.067 41.067 42.100 -1.033 RESID 50 (L): H 8.578 8.578 8.467 0.111 RESID 51 (E): N 123.491 123.491 124.492 -1.001 RESID 51 (E): HA 4.498 4.498 4.276 0.222 RESID 51 (E): C 175.448 175.448 176.837 -1.389 RESID 51 (E): CA 55.734 55.734 56.210 -0.476 RESID 51 (E): CB 32.008 32.008 31.639 0.369 RESID 51 (E): H 8.413 8.413 8.990 -0.577 RESID 52 (D): N 120.516 120.516 126.524 -6.008 RESID 52 (D): HA 4.338 4.338 4.492 -0.154 RESID 52 (D): CA 56.735 56.735 58.081 -1.346 RESID 52 (D): CB 40.710 40.710 40.517 0.193 RESID 52 (D): H 8.177 8.177 8.787 -0.610 RESID 53 (G): C 174.769 174.769 174.876 -0.107 RESID 53 (G): CA 45.178 45.178 45.579 -0.401 RESID 54 (R): N 119.448 119.448 119.304 0.144 RESID 54 (R): HA 4.691 4.691 4.392 0.299 RESID 54 (R): C 175.346 175.346 175.450 -0.104 RESID 54 (R): CA 54.363 54.363 56.071 -1.708 RESID 54 (R): CB 32.727 32.727 31.223 1.504 RESID 54 (R): H 7.469 7.469 7.455 0.014 RESID 55 (T): N 108.975 108.975 109.734 -0.759 RESID 55 (T): HA 5.214 5.214 4.661 0.553 RESID 55 (T): C 176.503 176.503 175.802 0.701 RESID 55 (T): CA 59.748 59.748 59.552 0.196 RESID 55 (T): CB 72.442 72.442 71.609 0.833 RESID 55 (T): H 8.861 8.861 7.951 0.910 RESID 56 (L): N 117.898 117.898 121.193 -3.295 RESID 56 (L): HA 4.027 4.027 3.955 0.072 RESID 56 (L): C 180.695 180.695 179.077 1.618 RESID 56 (L): CA 58.627 58.627 58.568 0.059 RESID 56 (L): CB 40.250 40.250 41.854 -1.604 RESID 56 (L): H 8.210 8.210 8.775 -0.565 RESID 57 (S): N 113.360 113.360 112.672 0.688 RESID 57 (S): HA 4.228 4.228 4.231 -0.003 RESID 57 (S): C 178.231 178.231 176.260 1.971 RESID 57 (S): CA 61.123 61.123 60.920 0.203 RESID 57 (S): CB 62.379 62.379 62.458 -0.079 RESID 57 (S): H 8.346 8.346 8.085 0.261 RESID 58 (D): N 124.637 124.637 121.861 2.776 RESID 58 (D): HA 4.257 4.257 4.315 -0.058 RESID 58 (D): C 177.422 177.422 177.089 0.333 RESID 58 (D): CA 57.406 57.406 56.286 1.120 RESID 58 (D): CB 40.387 40.387 40.725 -0.338 RESID 58 (D): H 7.934 7.934 7.611 0.323 RESID 59 (Y): N 115.716 115.716 117.897 -2.181 RESID 59 (Y): HA 4.630 4.630 4.542 0.088 RESID 59 (Y): C 174.684 174.684 174.946 -0.262 RESID 59 (Y): CA 58.393 58.393 58.090 0.303 RESID 59 (Y): CB 40.033 40.033 38.164 1.869 RESID 59 (Y): H 7.251 7.251 7.634 -0.383 RESID 60 (N): N 115.950 115.950 113.365 2.585 RESID 60 (N): HA 4.335 4.335 4.345 -0.010 RESID 60 (N): C 174.293 174.293 174.108 0.185 RESID 60 (N): CA 54.207 54.207 54.220 -0.013 RESID 60 (N): CB 37.415 37.415 37.557 -0.142 RESID 60 (N): H 8.158 8.158 7.624 0.534 RESID 61 (I): N 119.182 119.182 120.372 -1.190 RESID 61 (I): HA 3.345 3.345 3.765 -0.420 RESID 61 (I): C 174.354 174.354 175.073 -0.719 RESID 61 (I): CA 62.785 62.785 60.961 1.824 RESID 61 (I): CB 36.807 36.807 37.013 -0.206 RESID 61 (I): H 7.288 7.288 7.721 -0.433 RESID 62 (Q): N 125.061 125.061 127.996 -2.935 RESID 62 (Q): HA 4.473 4.473 4.570 -0.097 RESID 62 (Q): C 175.499 175.499 174.895 0.604 RESID 62 (Q): CA 53.560 53.560 53.909 -0.349 RESID 62 (Q): CB 31.788 31.788 30.233 1.554 RESID 62 (Q): H 7.639 7.639 8.115 -0.476 RESID 63 (K): N 120.334 120.334 117.925 2.409 RESID 63 (K): HA 3.925 3.925 4.078 -0.153 RESID 63 (K): C 176.002 176.002 176.886 -0.884 RESID 63 (K): CA 58.170 58.170 57.777 0.393 RESID 63 (K): CB 32.554 32.554 32.078 0.477 RESID 63 (K): H 8.435 8.435 8.423 0.012 RESID 64 (E): N 115.237 115.237 119.974 -4.737 RESID 64 (E): HA 3.320 3.320 4.046 -0.726 RESID 64 (E): C 175.195 175.195 176.206 -1.011 RESID 64 (E): CA 58.469 58.469 57.580 0.889 RESID 64 (E): CB 26.047 26.047 28.541 -2.494 RESID 64 (E): H 9.287 9.287 8.931 0.356 RESID 65 (S): N 115.316 115.316 115.847 -0.531 RESID 65 (S): HA 4.580 4.580 4.587 -0.007 RESID 65 (S): C 171.967 171.967 174.041 -2.074 RESID 65 (S): CA 61.101 61.101 59.765 1.336 RESID 65 (S): CB 64.915 64.915 63.871 1.044 RESID 65 (S): H 7.759 7.759 7.637 0.122 RESID 66 (T): N 117.579 117.579 120.696 -3.117 RESID 66 (T): HA 5.248 5.248 5.611 -0.363 RESID 66 (T): C 173.440 173.440 174.640 -1.200 RESID 66 (T): CA 62.453 62.453 61.758 0.695 RESID 66 (T): CB 70.381 70.381 69.654 0.727 RESID 66 (T): H 8.676 8.676 8.486 0.190 RESID 67 (L): N 127.831 127.831 121.051 6.780 RESID 67 (L): HA 4.984 4.984 5.367 -0.383 RESID 67 (L): C 175.134 175.134 175.332 -0.198 RESID 67 (L): CA 53.969 53.969 52.926 1.043 RESID 67 (L): CB 44.366 44.366 45.073 -0.707 RESID 67 (L): H 9.337 9.337 8.557 0.780 RESID 68 (H): N 119.168 119.168 117.729 1.439 RESID 68 (H): HA 5.332 5.332 5.542 -0.210 RESID 68 (H): CA 56.481 56.481 55.585 0.896 RESID 68 (H): CB 32.569 32.569 32.609 -0.040 RESID 68 (H): H 9.125 9.125 8.812 0.313 RESID 69 (L): N 124.015 124.015 122.614 1.401 RESID 69 (L): HA 5.091 5.091 5.284 -0.193 RESID 69 (L): C 174.275 174.275 175.141 -0.866 RESID 69 (L): CA 53.534 53.534 53.338 0.196 RESID 69 (L): CB 44.574 44.574 45.422 -0.848 RESID 69 (L): H 8.516 8.516 8.629 -0.113 RESID 70 (V): N 129.337 129.337 127.321 2.016 RESID 70 (V): HA 4.118 4.118 4.385 -0.267 RESID 70 (V): C 173.580 173.580 174.760 -1.180 RESID 70 (V): CA 61.357 61.357 61.058 0.299 RESID 70 (V): CB 34.702 34.702 33.250 1.452 RESID 70 (V): H 9.221 9.221 8.800 0.421 RESID 71 (L): N 126.166 126.166 127.653 -1.487 RESID 71 (L): HA 5.112 5.112 4.606 0.506 RESID 71 (L): C 177.924 177.924 176.912 1.012 RESID 71 (L): CA 53.799 53.799 55.509 -1.710 RESID 71 (L): CB 42.032 42.032 42.887 -0.855 RESID 71 (L): H 8.465 8.465 8.706 -0.241 RESID 72 (R): N 124.879 124.879 120.215 4.664 RESID 72 (R): HA 4.315 4.315 4.563 -0.248 RESID 72 (R): C 175.200 175.200 176.045 -0.845 RESID 72 (R): CA 56.108 56.108 56.012 0.096 RESID 72 (R): CB 31.412 31.412 31.975 -0.563 RESID 72 (R): H 8.975 8.975 8.506 0.469 RESID 73 (L): N 123.827 123.827 116.367 7.460 RESID 73 (L): HA 4.360 4.360 4.048 0.312 RESID 73 (L): C 177.545 177.545 177.950 -0.405 RESID 73 (L): CA 54.862 54.862 55.559 -0.697 RESID 73 (L): CB 42.349 42.349 39.968 2.381 RESID 73 (L): H 8.168 8.168 8.294 -0.126 RESID 74 (R): N 122.614 122.614 120.069 2.545 RESID 74 (R): HA 4.256 4.256 4.253 0.003 RESID 74 (R): C 176.848 176.848 177.485 -0.637 RESID 74 (R): CA 56.534 56.534 57.283 -0.749 RESID 74 (R): CB 30.710 30.710 30.046 0.664 RESID 74 (R): H 8.502 8.502 8.146 0.356 RESID 75 (G): N 111.362 111.362 105.424 5.938 RESID 75 (G): C 173.625 173.625 173.990 -0.365 RESID 75 (G): CA 45.276 45.276 44.331 0.945 RESID 75 (G): H 8.506 8.506 8.261 0.245 N HA C CA CB H RESID 2 (Q): 2.272 -0.143 0.569 0.110 -0.843 -0.024 RESID 3 (I): -2.931 -0.235 -0.871 0.076 0.636 0.408 RESID 4 (F): -2.674 0.499 -0.262 -1.285 1.254 0.371 RESID 5 (V): -3.136 0.130 -0.290 -1.004 0.550 0.332 RESID 6 (K): -0.985 0.020 1.188 0.784 0.045 0.118 RESID 7 (T): -1.075 0.304 1.136 -0.714 0.143 0.469 RESID 8 (L): -0.261 0.168 0.015 -0.477 -0.591 0.933 RESID 9 (T): -2.133 0.181 -0.056 -0.943 0.299 -0.067 RESID 10 (G): -1.114 ----- 0.754 0.969 ----- 0.118 RESID 11 (K): 3.027 -0.229 0.433 1.343 -0.528 -0.460 RESID 12 (T): 4.523 0.253 -0.386 -0.141 -0.179 0.267 RESID 13 (I): -0.838 0.032 0.311 -0.130 1.093 0.640 RESID 14 (T): -2.408 0.020 0.155 -0.006 0.333 0.256 RESID 15 (L): -0.403 0.110 -0.958 0.235 2.708 0.660 RESID 16 (E): 0.029 -0.160 0.201 0.088 0.727 -0.352 RESID 17 (V): 1.252 0.233 -0.352 -0.478 1.096 0.851 RESID 18 (E): -0.498 0.216 ----- -0.005 1.608 0.011 RESID 19 (P): ----- -0.192 -2.207 0.161 -0.482 ----- RESID 20 (S): -6.958 -0.179 0.386 1.038 0.459 -1.019 RESID 21 (D): 0.948 0.079 0.363 0.407 -1.107 0.479 RESID 22 (T): -1.251 0.352 2.383 -1.814 0.612 0.043 RESID 23 (I): -5.769 -0.121 ----- -1.460 -3.017 -0.342 RESID 24 (E): ----- -0.071 0.067 0.867 -0.667 ----- RESID 25 (N): 3.880 -0.012 0.499 -0.128 -0.173 0.327 RESID 26 (V): 2.267 -0.130 0.008 0.432 -0.820 0.295 RESID 27 (K): 0.403 0.514 1.970 0.011 1.868 0.455 RESID 28 (A): 0.550 -0.002 0.389 0.320 -0.451 0.295 RESID 29 (K): 2.390 0.078 1.493 2.090 1.504 0.207 RESID 30 (I): 1.093 -0.191 0.598 1.169 -0.799 0.553 RESID 31 (Q): 3.440 -0.343 0.989 1.095 -0.744 0.734 RESID 32 (D): 2.089 -0.124 -0.140 0.970 0.345 0.441 RESID 33 (K): -2.455 -0.126 -0.375 0.754 0.801 -0.006 RESID 34 (E): -4.303 0.275 0.144 -1.810 3.017 0.449 RESID 35 (G): 0.415 ----- -0.525 0.731 ----- 0.743 RESID 36 (I): -2.495 -0.157 ----- 0.533 1.723 -1.479 RESID 37 (P): ----- -0.309 ----- 0.121 -0.070 ----- RESID 38 (P): ----- -0.440 1.056 0.858 1.057 ----- RESID 39 (D): -2.308 -0.097 -1.132 -1.265 -1.234 0.195 RESID 40 (Q): 0.348 0.013 -0.396 -0.453 0.649 -0.006 RESID 41 (Q): 0.726 -0.990 -0.370 2.617 0.167 -0.370 RESID 42 (R): 3.149 -0.107 -0.264 0.463 -1.676 0.291 RESID 43 (L): -1.647 0.690 0.191 -0.889 2.529 0.639 RESID 44 (I): -0.881 0.335 1.745 -2.151 -0.228 0.641 RESID 45 (F): -1.330 -0.063 -0.603 0.937 1.255 0.292 RESID 46 (A): 2.420 -0.038 0.687 -0.260 -0.776 0.041 RESID 47 (G): -0.346 ----- -2.231 1.305 ----- 0.146 RESID 48 (K): -5.026 0.189 -1.036 -1.190 1.627 0.186 RESID 49 (Q): -2.252 0.150 0.246 -0.565 0.861 0.169 RESID 50 (L): 0.114 0.229 0.684 1.070 -1.033 0.111 RESID 51 (E): -1.001 0.222 -1.389 -0.476 0.369 -0.577 RESID 52 (D): -6.008 -0.154 ----- -1.346 0.193 -0.610 RESID 53 (G): ----- ----- -0.107 -0.401 ----- ----- RESID 54 (R): 0.144 0.299 -0.104 -1.708 1.504 0.014 RESID 55 (T): -0.759 0.553 0.701 0.196 0.833 0.910 RESID 56 (L): -3.295 0.072 1.618 0.059 -1.604 -0.565 RESID 57 (S): 0.688 -0.003 1.971 0.203 -0.079 0.261 RESID 58 (D): 2.776 -0.058 0.333 1.120 -0.338 0.323 RESID 59 (Y): -2.181 0.088 -0.262 0.303 1.869 -0.383 RESID 60 (N): 2.585 -0.010 0.185 -0.013 -0.142 0.534 RESID 61 (I): -1.190 -0.420 -0.719 1.824 -0.206 -0.433 RESID 62 (Q): -2.935 -0.097 0.604 -0.349 1.554 -0.476 RESID 63 (K): 2.409 -0.153 -0.884 0.393 0.477 0.012 RESID 64 (E): -4.737 -0.726 -1.011 0.889 -2.494 0.356 RESID 65 (S): -0.531 -0.007 -2.074 1.336 1.044 0.122 RESID 66 (T): -3.117 -0.363 -1.200 0.695 0.727 0.190 RESID 67 (L): 6.780 -0.383 -0.198 1.043 -0.707 0.780 RESID 68 (H): 1.439 -0.210 ----- 0.896 -0.040 0.313 RESID 69 (L): 1.401 -0.193 -0.866 0.196 -0.848 -0.113 RESID 70 (V): 2.016 -0.267 -1.180 0.299 1.452 0.421 RESID 71 (L): -1.487 0.506 1.012 -1.710 -0.855 -0.241 RESID 72 (R): 4.664 -0.248 -0.845 0.096 -0.563 0.469 RESID 73 (L): 7.460 0.312 -0.405 -0.697 2.381 -0.126 RESID 74 (R): 2.545 0.003 -0.637 -0.749 0.664 0.356 RESID 75 (G): 5.938 ----- -0.365 0.945 ----- 0.245 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 70 Average Difference: 0.075 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 80 Average Difference: -0.010 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 69 Average Difference: 0.027 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 75 Average Difference: -0.121 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 70 Average Difference: -0.267 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 70 Average Difference: -0.166 +/- 0.448 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 120.233 -0.168 RESID 1 (M): HA 4.646 4.646 4.747 -0.101 RESID 1 (M): C 172.845 172.845 174.957 -2.112 RESID 1 (M): CA 54.639 54.639 53.281 1.358 RESID 1 (M): CB 35.102 35.102 33.994 1.108 RESID 1 (M): H 9.144 9.144 8.265 0.879 RESID 2 (Q): N 120.901 120.901 118.252 2.649 RESID 2 (Q): HA 5.363 5.363 5.533 -0.170 RESID 2 (Q): C 176.031 176.031 175.592 0.439 RESID 2 (Q): CA 54.298 54.298 54.399 -0.101 RESID 2 (Q): CB 30.846 30.846 30.942 -0.096 RESID 2 (Q): H 8.374 8.374 8.359 0.015 RESID 3 (I): N 114.155 114.155 116.775 -2.620 RESID 3 (I): HA 4.155 4.155 4.211 -0.056 RESID 3 (I): C 172.420 172.420 173.464 -1.044 RESID 3 (I): CA 59.485 59.485 59.195 0.290 RESID 3 (I): CB 41.975 41.975 41.375 0.600 RESID 3 (I): H 8.304 8.304 7.864 0.440 RESID 4 (F): N 118.637 118.637 122.272 -3.635 RESID 4 (F): HA 5.491 5.491 4.975 0.516 RESID 4 (F): C 174.783 174.783 175.274 -0.491 RESID 4 (F): CA 55.216 55.216 56.166 -0.950 RESID 4 (F): CB 41.068 41.068 38.873 2.196 RESID 4 (F): H 8.591 8.591 8.406 0.185 RESID 5 (V): N 122.329 122.329 125.791 -3.462 RESID 5 (V): HA 4.687 4.687 4.387 0.300 RESID 5 (V): C 174.507 174.507 174.951 -0.444 RESID 5 (V): CA 60.687 60.687 62.052 -1.365 RESID 5 (V): CB 33.524 33.524 32.433 1.091 RESID 5 (V): H 9.353 9.353 9.077 0.276 RESID 6 (K): N 128.507 128.507 129.724 -1.217 RESID 6 (K): HA 5.447 5.447 5.226 0.221 RESID 6 (K): C 177.564 177.564 176.443 1.121 RESID 6 (K): CA 54.528 54.528 53.997 0.531 RESID 6 (K): CB 35.446 35.446 34.840 0.606 RESID 6 (K): H 9.143 9.143 9.033 0.110 RESID 7 (T): N 115.899 115.899 116.721 -0.822 RESID 7 (T): HA 5.172 5.172 4.816 0.356 RESID 7 (T): C 177.067 177.067 175.877 1.190 RESID 7 (T): CA 60.535 60.535 61.508 -0.973 RESID 7 (T): CB 70.474 70.474 70.101 0.373 RESID 7 (T): H 8.903 8.903 8.572 0.331 RESID 8 (L): N 119.810 119.810 120.318 -0.508 RESID 8 (L): HA 4.417 4.417 4.235 0.182 RESID 8 (L): C 178.319 178.319 178.649 -0.330 RESID 8 (L): CA 56.884 56.884 56.938 -0.054 RESID 8 (L): CB 40.955 40.955 41.704 -0.749 RESID 8 (L): H 9.348 9.348 8.452 0.896 RESID 9 (T): N 104.851 104.851 106.913 -2.062 RESID 9 (T): HA 4.463 4.463 4.287 0.176 RESID 9 (T): C 175.508 175.508 175.571 -0.063 RESID 9 (T): CA 61.082 61.082 62.043 -0.961 RESID 9 (T): CB 68.889 68.889 68.636 0.253 RESID 9 (T): H 7.634 7.634 7.754 -0.120 RESID 10 (G): N 108.799 108.799 110.031 -1.232 RESID 10 (G): C 174.073 174.073 173.314 0.759 RESID 10 (G): CA 45.887 45.887 44.889 0.998 RESID 10 (G): H 7.672 7.672 7.655 0.017 RESID 11 (K): N 123.011 123.011 120.181 2.830 RESID 11 (K): HA 4.387 4.387 4.671 -0.284 RESID 11 (K): C 175.797 175.797 175.475 0.322 RESID 11 (K): CA 56.519 56.519 54.969 1.550 RESID 11 (K): CB 33.470 33.470 34.086 -0.615 RESID 11 (K): H 7.483 7.483 8.063 -0.580 RESID 12 (T): N 121.542 121.542 116.902 4.640 RESID 12 (T): HA 5.022 5.022 4.515 0.507 RESID 12 (T): C 173.927 173.927 174.178 -0.251 RESID 12 (T): CA 62.410 62.410 62.436 -0.026 RESID 12 (T): CB 69.978 69.978 70.156 -0.178 RESID 12 (T): H 8.701 8.701 8.427 0.274 RESID 13 (I): N 129.326 129.326 128.270 1.056 RESID 13 (I): HA 4.410 4.410 4.388 0.022 RESID 13 (I): C 175.089 175.089 174.455 0.634 RESID 13 (I): CA 60.205 60.205 60.511 -0.306 RESID 13 (I): CB 40.989 40.989 40.538 0.451 RESID 13 (I): H 9.673 9.673 8.847 0.826 RESID 14 (T): N 122.917 122.917 125.059 -2.142 RESID 14 (T): HA 4.902 4.902 5.194 -0.292 RESID 14 (T): C 173.735 173.735 173.480 0.255 RESID 14 (T): CA 62.295 62.295 61.780 0.515 RESID 14 (T): CB 69.562 69.562 69.481 0.081 RESID 14 (T): H 8.788 8.788 8.483 0.305 RESID 15 (L): N 125.286 125.286 125.944 -0.658 RESID 15 (L): HA 4.761 4.761 4.670 0.091 RESID 15 (L): C 174.822 174.822 175.998 -1.176 RESID 15 (L): CA 52.774 52.774 52.062 0.712 RESID 15 (L): CB 46.774 46.774 43.851 2.923 RESID 15 (L): H 8.738 8.738 8.080 0.658 RESID 16 (E): N 122.011 122.011 121.905 0.106 RESID 16 (E): HA 4.874 4.874 5.097 -0.223 RESID 16 (E): C 175.895 175.895 175.951 -0.056 RESID 16 (E): CA 55.463 55.463 54.733 0.730 RESID 16 (E): CB 30.423 30.423 28.319 2.104 RESID 16 (E): H 8.193 8.193 8.574 -0.381 RESID 17 (V): N 116.809 116.809 115.266 1.543 RESID 17 (V): HA 4.723 4.723 4.296 0.427 RESID 17 (V): C 173.790 173.790 174.447 -0.657 RESID 17 (V): CA 58.699 58.699 58.861 -0.162 RESID 17 (V): CB 36.531 36.531 35.183 1.348 RESID 17 (V): H 8.812 8.812 7.905 0.907 RESID 18 (E): N 118.350 118.350 119.989 -1.639 RESID 18 (E): HA 4.936 4.936 4.603 0.333 RESID 18 (E): CA 53.469 53.469 53.438 0.031 RESID 18 (E): CB 31.329 31.329 29.128 2.201 RESID 18 (E): H 8.549 8.549 8.148 0.401 RESID 19 (P): HA 4.083 4.083 4.214 -0.131 RESID 19 (P): C 175.250 175.250 177.500 -2.250 RESID 19 (P): CA 65.476 65.476 65.398 0.078 RESID 19 (P): CB 31.840 31.840 32.132 -0.291 RESID 20 (S): N 103.757 103.757 110.589 -6.832 RESID 20 (S): HA 4.342 4.342 4.465 -0.123 RESID 20 (S): C 174.574 174.574 174.211 0.363 RESID 20 (S): CA 57.351 57.351 57.408 -0.057 RESID 20 (S): CB 63.368 63.368 62.472 0.896 RESID 20 (S): H 7.071 7.071 8.104 -1.033 RESID 21 (D): N 123.881 123.881 122.541 1.340 RESID 21 (D): HA 4.643 4.643 4.560 0.083 RESID 21 (D): C 176.320 176.320 175.932 0.388 RESID 21 (D): CA 55.976 55.976 55.896 0.080 RESID 21 (D): CB 40.935 40.935 41.837 -0.902 RESID 21 (D): H 8.019 8.019 7.637 0.382 RESID 22 (T): N 109.189 109.189 111.362 -2.173 RESID 22 (T): HA 4.879 4.879 4.501 0.378 RESID 22 (T): C 176.720 176.720 174.338 2.382 RESID 22 (T): CA 59.607 59.607 61.425 -1.818 RESID 22 (T): CB 71.138 71.138 70.527 0.611 RESID 22 (T): H 7.872 7.872 7.948 -0.076 RESID 23 (I): N 121.391 121.391 126.957 -5.566 RESID 23 (I): HA 3.611 3.611 3.783 -0.172 RESID 23 (I): CA 62.184 62.184 63.821 -1.637 RESID 23 (I): CB 34.272 34.272 37.420 -3.148 RESID 23 (I): H 8.581 8.581 8.993 -0.412 RESID 24 (E): HA 3.861 3.861 3.895 -0.034 RESID 24 (E): C 178.944 178.944 178.857 0.087 RESID 24 (E): CA 60.514 60.514 59.781 0.733 RESID 24 (E): CB 28.719 28.719 29.345 -0.626 RESID 25 (N): N 121.433 121.433 117.680 3.753 RESID 25 (N): HA 4.521 4.521 4.523 -0.002 RESID 25 (N): C 178.260 178.260 177.838 0.422 RESID 25 (N): CA 55.941 55.941 55.933 0.008 RESID 25 (N): CB 38.342 38.342 38.839 -0.497 RESID 25 (N): H 7.920 7.920 7.491 0.429 RESID 26 (V): N 122.450 122.450 120.228 2.222 RESID 26 (V): HA 3.360 3.360 3.468 -0.108 RESID 26 (V): C 177.758 177.758 177.671 0.087 RESID 26 (V): CA 67.678 67.678 66.546 1.132 RESID 26 (V): CB 30.844 30.844 31.626 -0.782 RESID 26 (V): H 8.129 8.129 7.625 0.504 RESID 27 (K): N 119.093 119.093 118.200 0.893 RESID 27 (K): HA 4.607 4.607 4.066 0.541 RESID 27 (K): C 180.552 180.552 178.623 1.929 RESID 27 (K): CA 59.233 59.233 59.370 -0.137 RESID 27 (K): CB 33.744 33.744 31.894 1.850 RESID 27 (K): H 8.606 8.606 7.995 0.611 RESID 28 (A): N 123.538 123.538 122.119 1.419 RESID 28 (A): HA 4.141 4.141 4.104 0.037 RESID 28 (A): C 180.203 180.203 179.512 0.691 RESID 28 (A): CA 55.264 55.264 54.723 0.541 RESID 28 (A): CB 17.759 17.759 18.373 -0.614 RESID 28 (A): H 8.018 8.018 7.674 0.344 RESID 29 (K): N 120.634 120.634 118.804 1.830 RESID 29 (K): HA 4.169 4.169 4.129 0.040 RESID 29 (K): C 180.295 180.295 178.841 1.454 RESID 29 (K): CA 59.799 59.799 57.599 2.200 RESID 29 (K): CB 33.413 33.413 31.932 1.481 RESID 29 (K): H 7.970 7.970 7.783 0.187 RESID 30 (I): N 121.554 121.554 121.103 0.451 RESID 30 (I): HA 3.465 3.465 3.642 -0.177 RESID 30 (I): C 178.109 178.109 177.644 0.465 RESID 30 (I): CA 66.240 66.240 65.206 1.034 RESID 30 (I): CB 36.819 36.819 37.822 -1.003 RESID 30 (I): H 8.277 8.277 7.945 0.332 RESID 31 (Q): N 123.668 123.668 119.109 4.559 RESID 31 (Q): HA 3.805 3.805 4.144 -0.339 RESID 31 (Q): C 178.933 178.933 178.156 0.777 RESID 31 (Q): CA 60.057 60.057 58.897 1.160 RESID 31 (Q): CB 27.806 27.806 28.427 -0.621 RESID 31 (Q): H 8.533 8.533 7.734 0.799 RESID 32 (D): N 120.284 120.284 118.536 1.748 RESID 32 (D): HA 4.299 4.299 4.449 -0.150 RESID 32 (D): C 177.413 177.413 177.657 -0.244 RESID 32 (D): CA 57.518 57.518 56.636 0.882 RESID 32 (D): CB 41.119 41.119 40.878 0.241 RESID 32 (D): H 8.183 8.183 7.741 0.442 RESID 33 (K): N 115.735 115.735 119.320 -3.585 RESID 33 (K): HA 4.255 4.255 4.354 -0.099 RESID 33 (K): C 177.920 177.920 178.438 -0.518 RESID 33 (K): CA 58.388 58.388 57.662 0.726 RESID 33 (K): CB 34.010 34.010 32.665 1.345 RESID 33 (K): H 7.519 7.519 7.620 -0.101 RESID 34 (E): N 113.992 113.992 118.268 -4.276 RESID 34 (E): HA 4.545 4.545 4.317 0.228 RESID 34 (E): C 177.854 177.854 177.944 -0.090 RESID 34 (E): CA 55.330 55.330 56.694 -1.364 RESID 34 (E): CB 33.286 33.286 30.273 3.013 RESID 34 (E): H 8.664 8.664 8.001 0.663 RESID 35 (G): N 109.282 109.282 108.033 1.249 RESID 35 (G): C 173.957 173.957 174.063 -0.106 RESID 35 (G): CA 45.960 45.960 45.106 0.854 RESID 35 (G): H 8.517 8.517 7.876 0.641 RESID 36 (I): N 120.580 120.580 123.105 -2.525 RESID 36 (I): HA 4.359 4.359 4.482 -0.123 RESID 36 (I): CA 57.857 57.857 57.326 0.531 RESID 36 (I): CB 40.555 40.555 39.379 1.176 RESID 36 (I): H 6.130 6.130 7.599 -1.469 RESID 37 (P): HA 4.605 4.605 4.929 -0.324 RESID 37 (P): CA 61.614 61.614 61.361 0.253 RESID 37 (P): CB 31.683 31.683 31.557 0.126 RESID 38 (P): HA 4.102 4.102 4.545 -0.443 RESID 38 (P): C 178.383 178.383 176.826 1.557 RESID 38 (P): CA 66.064 66.064 64.986 1.078 RESID 38 (P): CB 32.891 32.891 31.732 1.159 RESID 39 (D): N 113.741 113.741 114.646 -0.905 RESID 39 (D): HA 4.358 4.358 4.447 -0.089 RESID 39 (D): C 177.038 177.038 177.093 -0.055 RESID 39 (D): CA 55.686 55.686 55.957 -0.271 RESID 39 (D): CB 39.711 39.711 40.838 -1.127 RESID 39 (D): H 8.538 8.538 8.200 0.338 RESID 40 (Q): N 117.382 117.382 115.413 1.969 RESID 40 (Q): HA 4.436 4.436 4.503 -0.067 RESID 40 (Q): C 175.221 175.221 175.217 0.004 RESID 40 (Q): CA 55.517 55.517 55.657 -0.140 RESID 40 (Q): CB 30.278 30.278 30.701 -0.423 RESID 40 (Q): H 7.799 7.799 7.846 -0.047 RESID 41 (Q): N 117.867 117.867 117.389 0.478 RESID 41 (Q): HA 4.080 4.080 5.153 -1.073 RESID 41 (Q): C 175.508 175.508 175.379 0.129 RESID 41 (Q): CA 56.774 56.774 53.713 3.061 RESID 41 (Q): CB 30.787 30.787 31.785 -0.998 RESID 41 (Q): H 7.453 7.453 7.940 -0.487 RESID 42 (R): N 124.860 124.860 121.077 3.783 RESID 42 (R): HA 4.464 4.464 4.678 -0.214 RESID 42 (R): C 174.052 174.052 174.081 -0.029 RESID 42 (R): CA 55.288 55.288 55.336 -0.048 RESID 42 (R): CB 32.241 32.241 34.037 -1.796 RESID 42 (R): H 8.706 8.706 8.148 0.558 RESID 43 (L): N 125.126 125.126 126.941 -1.815 RESID 43 (L): HA 5.368 5.368 4.670 0.698 RESID 43 (L): C 175.602 175.602 175.626 -0.024 RESID 43 (L): CA 53.272 53.272 54.355 -1.083 RESID 43 (L): CB 45.274 45.274 42.799 2.475 RESID 43 (L): H 8.926 8.926 8.773 0.153 RESID 44 (I): N 123.154 123.154 124.126 -0.972 RESID 44 (I): HA 5.112 5.112 4.823 0.289 RESID 44 (I): C 175.539 175.539 173.748 1.791 RESID 44 (I): CA 58.541 58.541 60.631 -2.090 RESID 44 (I): CB 41.357 41.357 41.900 -0.543 RESID 44 (I): H 9.229 9.229 8.486 0.743 RESID 45 (F): N 125.993 125.993 126.460 -0.467 RESID 45 (F): HA 4.993 4.993 5.011 -0.018 RESID 45 (F): C 173.984 173.984 174.691 -0.707 RESID 45 (F): CA 57.392 57.392 56.506 0.886 RESID 45 (F): CB 44.079 44.079 43.119 0.960 RESID 45 (F): H 8.988 8.988 8.387 0.601 RESID 46 (A): N 131.754 131.754 129.084 2.670 RESID 46 (A): HA 3.676 3.676 3.707 -0.031 RESID 46 (A): C 177.431 177.431 177.310 0.121 RESID 46 (A): CA 52.448 52.448 52.761 -0.313 RESID 46 (A): CB 16.765 16.765 17.117 -0.352 RESID 46 (A): H 8.777 8.777 8.558 0.219 RESID 47 (G): N 102.476 102.476 102.541 -0.065 RESID 47 (G): C 172.195 172.195 174.492 -2.297 RESID 47 (G): CA 46.215 46.215 45.019 1.196 RESID 47 (G): H 8.496 8.496 8.520 -0.024 RESID 48 (K): N 118.026 118.026 118.299 -0.273 RESID 48 (K): HA 4.650 4.650 4.562 0.088 RESID 48 (K): C 174.462 174.462 174.019 0.443 RESID 48 (K): CA 54.347 54.347 54.176 0.171 RESID 48 (K): CB 35.224 35.224 35.065 0.159 RESID 48 (K): H 7.838 7.838 7.608 0.230 RESID 49 (Q): N 121.979 121.979 123.284 -1.305 RESID 49 (Q): HA 4.781 4.781 4.492 0.289 RESID 49 (Q): C 175.644 175.644 175.361 0.283 RESID 49 (Q): CA 54.761 54.761 55.891 -1.130 RESID 49 (Q): CB 30.450 30.450 29.845 0.605 RESID 49 (Q): H 8.794 8.794 8.561 0.233 RESID 50 (L): N 126.623 126.623 126.479 0.144 RESID 50 (L): HA 3.995 3.995 3.894 0.101 RESID 50 (L): C 176.618 176.618 175.738 0.880 RESID 50 (L): CA 54.698 54.698 53.547 1.151 RESID 50 (L): CB 41.067 41.067 42.082 -1.015 RESID 50 (L): H 8.578 8.578 8.450 0.128 RESID 51 (E): N 123.491 123.491 124.082 -0.591 RESID 51 (E): HA 4.498 4.498 4.343 0.155 RESID 51 (E): C 175.448 175.448 176.958 -1.510 RESID 51 (E): CA 55.734 55.734 55.871 -0.137 RESID 51 (E): CB 32.008 32.008 31.489 0.519 RESID 51 (E): H 8.413 8.413 8.087 0.326 RESID 52 (D): N 120.516 120.516 126.670 -6.154 RESID 52 (D): HA 4.338 4.338 4.465 -0.127 RESID 52 (D): CA 56.735 56.735 58.203 -1.468 RESID 52 (D): CB 40.710 40.710 40.492 0.218 RESID 52 (D): H 8.177 8.177 8.803 -0.626 RESID 53 (G): C 174.769 174.769 174.896 -0.127 RESID 53 (G): CA 45.178 45.178 45.639 -0.461 RESID 54 (R): N 119.448 119.448 119.274 0.174 RESID 54 (R): HA 4.691 4.691 4.340 0.351 RESID 54 (R): C 175.346 175.346 175.124 0.222 RESID 54 (R): CA 54.363 54.363 55.985 -1.622 RESID 54 (R): CB 32.727 32.727 31.078 1.649 RESID 54 (R): H 7.469 7.469 7.546 -0.077 RESID 55 (T): N 108.975 108.975 109.702 -0.727 RESID 55 (T): HA 5.214 5.214 4.626 0.588 RESID 55 (T): C 176.503 176.503 175.683 0.820 RESID 55 (T): CA 59.748 59.748 60.105 -0.357 RESID 55 (T): CB 72.442 72.442 70.988 1.454 RESID 55 (T): H 8.861 8.861 7.992 0.869 RESID 56 (L): N 117.898 117.898 120.648 -2.750 RESID 56 (L): HA 4.027 4.027 3.960 0.067 RESID 56 (L): C 180.695 180.695 178.875 1.820 RESID 56 (L): CA 58.627 58.627 58.649 -0.022 RESID 56 (L): CB 40.250 40.250 41.693 -1.443 RESID 56 (L): H 8.210 8.210 8.697 -0.487 RESID 57 (S): N 113.360 113.360 113.416 -0.056 RESID 57 (S): HA 4.228 4.228 4.232 -0.004 RESID 57 (S): C 178.231 178.231 177.174 1.057 RESID 57 (S): CA 61.123 61.123 61.317 -0.194 RESID 57 (S): CB 62.379 62.379 62.383 -0.004 RESID 57 (S): H 8.346 8.346 8.095 0.251 RESID 58 (D): N 124.637 124.637 122.513 2.124 RESID 58 (D): HA 4.257 4.257 4.329 -0.072 RESID 58 (D): C 177.422 177.422 176.960 0.462 RESID 58 (D): CA 57.406 57.406 56.336 1.070 RESID 58 (D): CB 40.387 40.387 40.778 -0.391 RESID 58 (D): H 7.934 7.934 7.730 0.204 RESID 59 (Y): N 115.716 115.716 117.565 -1.849 RESID 59 (Y): HA 4.630 4.630 4.595 0.035 RESID 59 (Y): C 174.684 174.684 175.208 -0.524 RESID 59 (Y): CA 58.393 58.393 57.964 0.429 RESID 59 (Y): CB 40.033 40.033 38.232 1.801 RESID 59 (Y): H 7.251 7.251 7.603 -0.352 RESID 60 (N): N 115.950 115.950 112.837 3.113 RESID 60 (N): HA 4.335 4.335 4.367 -0.032 RESID 60 (N): C 174.293 174.293 174.212 0.081 RESID 60 (N): CA 54.207 54.207 54.885 -0.678 RESID 60 (N): CB 37.415 37.415 37.538 -0.123 RESID 60 (N): H 8.158 8.158 7.731 0.427 RESID 61 (I): N 119.182 119.182 120.938 -1.756 RESID 61 (I): HA 3.345 3.345 3.657 -0.312 RESID 61 (I): C 174.354 174.354 174.907 -0.553 RESID 61 (I): CA 62.785 62.785 61.494 1.291 RESID 61 (I): CB 36.807 36.807 36.895 -0.088 RESID 61 (I): H 7.288 7.288 7.788 -0.500 RESID 62 (Q): N 125.061 125.061 127.537 -2.476 RESID 62 (Q): HA 4.473 4.473 4.584 -0.111 RESID 62 (Q): C 175.499 175.499 174.832 0.667 RESID 62 (Q): CA 53.560 53.560 53.701 -0.141 RESID 62 (Q): CB 31.788 31.788 30.449 1.339 RESID 62 (Q): H 7.639 7.639 8.151 -0.512 RESID 63 (K): N 120.334 120.334 117.664 2.670 RESID 63 (K): HA 3.925 3.925 4.004 -0.079 RESID 63 (K): C 176.002 176.002 177.442 -1.440 RESID 63 (K): CA 58.170 58.170 57.742 0.428 RESID 63 (K): CB 32.554 32.554 32.344 0.210 RESID 63 (K): H 8.435 8.435 8.334 0.101 RESID 64 (E): N 115.237 115.237 117.646 -2.409 RESID 64 (E): HA 3.320 3.320 3.747 -0.427 RESID 64 (E): C 175.195 175.195 176.036 -0.841 RESID 64 (E): CA 58.469 58.469 57.803 0.666 RESID 64 (E): CB 26.047 26.047 28.993 -2.946 RESID 64 (E): H 9.287 9.287 9.008 0.279 RESID 65 (S): N 115.316 115.316 115.209 0.107 RESID 65 (S): HA 4.580 4.580 4.527 0.053 RESID 65 (S): C 171.967 171.967 174.322 -2.355 RESID 65 (S): CA 61.101 61.101 60.016 1.085 RESID 65 (S): CB 64.915 64.915 64.165 0.750 RESID 65 (S): H 7.759 7.759 7.318 0.441 RESID 66 (T): N 117.579 117.579 119.704 -2.125 RESID 66 (T): HA 5.248 5.248 5.584 -0.336 RESID 66 (T): C 173.440 173.440 174.262 -0.822 RESID 66 (T): CA 62.453 62.453 61.193 1.260 RESID 66 (T): CB 70.381 70.381 70.593 -0.212 RESID 66 (T): H 8.676 8.676 8.441 0.235 RESID 67 (L): N 127.831 127.831 120.864 6.967 RESID 67 (L): HA 4.984 4.984 5.256 -0.272 RESID 67 (L): C 175.134 175.134 174.634 0.500 RESID 67 (L): CA 53.969 53.969 53.093 0.876 RESID 67 (L): CB 44.366 44.366 44.795 -0.429 RESID 67 (L): H 9.337 9.337 8.550 0.787 RESID 68 (H): N 119.168 119.168 117.199 1.969 RESID 68 (H): HA 5.332 5.332 5.655 -0.324 RESID 68 (H): CA 56.481 56.481 54.787 1.694 RESID 68 (H): CB 32.569 32.569 32.832 -0.263 RESID 68 (H): H 9.125 9.125 8.538 0.587 RESID 69 (L): N 124.015 124.015 122.758 1.257 RESID 69 (L): HA 5.091 5.091 5.439 -0.348 RESID 69 (L): C 174.275 174.275 174.539 -0.264 RESID 69 (L): CA 53.534 53.534 53.285 0.249 RESID 69 (L): CB 44.574 44.574 45.414 -0.841 RESID 69 (L): H 8.516 8.516 8.686 -0.170 RESID 70 (V): N 129.337 129.337 126.070 3.267 RESID 70 (V): HA 4.118 4.118 4.378 -0.260 RESID 70 (V): C 173.580 173.580 174.784 -1.204 RESID 70 (V): CA 61.357 61.357 60.901 0.456 RESID 70 (V): CB 34.702 34.702 33.377 1.325 RESID 70 (V): H 9.221 9.221 8.447 0.774 RESID 71 (L): N 126.166 126.166 127.067 -0.901 RESID 71 (L): HA 5.112 5.112 4.880 0.232 RESID 71 (L): C 177.924 177.924 177.040 0.884 RESID 71 (L): CA 53.799 53.799 55.024 -1.225 RESID 71 (L): CB 42.032 42.032 43.043 -1.011 RESID 71 (L): H 8.465 8.465 8.618 -0.153 RESID 72 (R): N 124.879 124.879 121.015 3.864 RESID 72 (R): HA 4.315 4.315 4.515 -0.200 RESID 72 (R): C 175.200 175.200 176.090 -0.890 RESID 72 (R): CA 56.108 56.108 55.853 0.255 RESID 72 (R): CB 31.412 31.412 31.705 -0.293 RESID 72 (R): H 8.975 8.975 8.650 0.325 RESID 73 (L): N 123.827 123.827 118.889 4.938 RESID 73 (L): HA 4.360 4.360 4.066 0.294 RESID 73 (L): C 177.545 177.545 177.044 0.501 RESID 73 (L): CA 54.862 54.862 55.915 -1.053 RESID 73 (L): CB 42.349 42.349 39.903 2.446 RESID 73 (L): H 8.168 8.168 8.166 0.002 RESID 74 (R): N 122.614 122.614 120.026 2.588 RESID 74 (R): HA 4.256 4.256 4.222 0.034 RESID 74 (R): C 176.848 176.848 177.338 -0.490 RESID 74 (R): CA 56.534 56.534 57.636 -1.102 RESID 74 (R): CB 30.710 30.710 30.462 0.247 RESID 74 (R): H 8.502 8.502 8.089 0.413 RESID 75 (G): N 111.362 111.362 105.636 5.726 RESID 75 (G): C 173.625 173.625 174.052 -0.427 RESID 75 (G): CA 45.276 45.276 44.494 0.782 RESID 75 (G): H 8.506 8.506 8.044 0.462 N HA C CA CB H RESID 2 (Q): 2.649 -0.170 0.439 -0.101 -0.096 0.015 RESID 3 (I): -2.620 -0.056 -1.044 0.290 0.600 0.440 RESID 4 (F): -3.635 0.516 -0.491 -0.950 2.196 0.185 RESID 5 (V): -3.462 0.300 -0.444 -1.365 1.091 0.276 RESID 6 (K): -1.217 0.221 1.121 0.531 0.606 0.110 RESID 7 (T): -0.822 0.356 1.190 -0.973 0.373 0.331 RESID 8 (L): -0.508 0.182 -0.330 -0.054 -0.749 0.896 RESID 9 (T): -2.062 0.176 -0.063 -0.961 0.253 -0.120 RESID 10 (G): -1.232 ----- 0.759 0.998 ----- 0.017 RESID 11 (K): 2.830 -0.284 0.322 1.550 -0.615 -0.580 RESID 12 (T): 4.640 0.507 -0.251 -0.026 -0.178 0.274 RESID 13 (I): 1.056 0.022 0.634 -0.306 0.451 0.826 RESID 14 (T): -2.142 -0.292 0.255 0.515 0.081 0.305 RESID 15 (L): -0.658 0.091 -1.176 0.712 2.923 0.658 RESID 16 (E): 0.106 -0.223 -0.056 0.730 2.104 -0.381 RESID 17 (V): 1.543 0.427 -0.657 -0.162 1.348 0.907 RESID 18 (E): -1.639 0.333 ----- 0.031 2.201 0.401 RESID 19 (P): ----- -0.131 -2.250 0.078 -0.291 ----- RESID 20 (S): -6.832 -0.123 0.363 -0.057 0.896 -1.033 RESID 21 (D): 1.340 0.083 0.388 0.080 -0.902 0.382 RESID 22 (T): -2.173 0.378 2.382 -1.818 0.611 -0.076 RESID 23 (I): -5.566 -0.172 ----- -1.637 -3.148 -0.412 RESID 24 (E): ----- -0.034 0.087 0.733 -0.626 ----- RESID 25 (N): 3.753 -0.002 0.422 0.008 -0.497 0.429 RESID 26 (V): 2.222 -0.108 0.087 1.132 -0.782 0.504 RESID 27 (K): 0.893 0.541 1.929 -0.137 1.850 0.611 RESID 28 (A): 1.419 0.037 0.691 0.541 -0.614 0.344 RESID 29 (K): 1.830 0.040 1.454 2.200 1.481 0.187 RESID 30 (I): 0.451 -0.177 0.465 1.034 -1.003 0.332 RESID 31 (Q): 4.559 -0.339 0.777 1.160 -0.621 0.799 RESID 32 (D): 1.748 -0.150 -0.244 0.882 0.241 0.442 RESID 33 (K): -3.585 -0.099 -0.518 0.726 1.345 -0.101 RESID 34 (E): -4.276 0.228 -0.090 -1.364 3.013 0.663 RESID 35 (G): 1.249 ----- -0.106 0.854 ----- 0.641 RESID 36 (I): -2.525 -0.123 ----- 0.531 1.176 -1.469 RESID 37 (P): ----- -0.324 ----- 0.253 0.126 ----- RESID 38 (P): ----- -0.443 1.557 1.078 1.159 ----- RESID 39 (D): -0.905 -0.089 -0.055 -0.271 -1.127 0.338 RESID 40 (Q): 1.969 -0.067 0.004 -0.140 -0.423 -0.047 RESID 41 (Q): 0.478 -1.073 0.129 3.061 -0.998 -0.487 RESID 42 (R): 3.783 -0.214 -0.029 -0.048 -1.796 0.558 RESID 43 (L): -1.815 0.698 -0.024 -1.083 2.475 0.153 RESID 44 (I): -0.972 0.289 1.791 -2.090 -0.543 0.743 RESID 45 (F): -0.467 -0.018 -0.707 0.886 0.960 0.601 RESID 46 (A): 2.670 -0.031 0.121 -0.313 -0.352 0.219 RESID 47 (G): -0.065 ----- -2.297 1.196 ----- -0.024 RESID 48 (K): -0.273 0.088 0.443 0.171 0.159 0.230 RESID 49 (Q): -1.305 0.289 0.283 -1.130 0.605 0.233 RESID 50 (L): 0.144 0.101 0.880 1.151 -1.015 0.128 RESID 51 (E): -0.591 0.155 -1.510 -0.137 0.519 0.326 RESID 52 (D): -6.154 -0.127 ----- -1.468 0.218 -0.626 RESID 53 (G): ----- ----- -0.127 -0.461 ----- ----- RESID 54 (R): 0.174 0.351 0.222 -1.622 1.649 -0.077 RESID 55 (T): -0.727 0.588 0.820 -0.357 1.454 0.869 RESID 56 (L): -2.750 0.067 1.820 -0.022 -1.443 -0.487 RESID 57 (S): -0.056 -0.004 1.057 -0.194 -0.004 0.251 RESID 58 (D): 2.124 -0.072 0.462 1.070 -0.391 0.204 RESID 59 (Y): -1.849 0.035 -0.524 0.429 1.801 -0.352 RESID 60 (N): 3.113 -0.032 0.081 -0.678 -0.123 0.427 RESID 61 (I): -1.756 -0.312 -0.553 1.291 -0.088 -0.500 RESID 62 (Q): -2.476 -0.111 0.667 -0.141 1.339 -0.512 RESID 63 (K): 2.670 -0.079 -1.440 0.428 0.210 0.101 RESID 64 (E): -2.409 -0.427 -0.841 0.666 -2.946 0.279 RESID 65 (S): 0.107 0.053 -2.355 1.085 0.750 0.441 RESID 66 (T): -2.125 -0.336 -0.822 1.260 -0.212 0.235 RESID 67 (L): 6.967 -0.272 0.500 0.876 -0.429 0.787 RESID 68 (H): 1.969 -0.324 ----- 1.694 -0.263 0.587 RESID 69 (L): 1.257 -0.348 -0.264 0.249 -0.841 -0.170 RESID 70 (V): 3.267 -0.260 -1.204 0.456 1.325 0.774 RESID 71 (L): -0.901 0.232 0.884 -1.225 -1.011 -0.153 RESID 72 (R): 3.864 -0.200 -0.890 0.255 -0.293 0.325 RESID 73 (L): 4.938 0.294 0.501 -1.053 2.446 0.002 RESID 74 (R): 2.588 0.034 -0.490 -1.102 0.247 0.413 RESID 75 (G): 5.726 ----- -0.427 0.782 ----- 0.462 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 70 Average Difference: -0.105 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 80 Average Difference: -0.020 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 69 Average Difference: -0.023 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 75 Average Difference: -0.154 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 70 Average Difference: -0.271 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 70 Average Difference: -0.199 +/- 0.465 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 121.721 -1.656 RESID 1 (M): HA 4.646 4.646 4.824 -0.178 RESID 1 (M): C 172.845 172.845 174.963 -2.118 RESID 1 (M): CA 54.639 54.639 52.870 1.769 RESID 1 (M): CB 35.102 35.102 36.162 -1.060 RESID 1 (M): H 9.144 9.144 8.546 0.598 RESID 2 (Q): N 120.901 120.901 120.328 0.573 RESID 2 (Q): HA 5.363 5.363 5.476 -0.113 RESID 2 (Q): C 176.031 176.031 176.003 0.028 RESID 2 (Q): CA 54.298 54.298 55.191 -0.893 RESID 2 (Q): CB 30.846 30.846 29.577 1.269 RESID 2 (Q): H 8.374 8.374 8.666 -0.292 RESID 3 (I): N 114.155 114.155 117.435 -3.280 RESID 3 (I): HA 4.155 4.155 4.235 -0.080 RESID 3 (I): C 172.420 172.420 173.235 -0.815 RESID 3 (I): CA 59.485 59.485 59.183 0.302 RESID 3 (I): CB 41.975 41.975 41.380 0.595 RESID 3 (I): H 8.304 8.304 7.914 0.390 RESID 4 (F): N 118.637 118.637 120.356 -1.719 RESID 4 (F): HA 5.491 5.491 5.147 0.344 RESID 4 (F): C 174.783 174.783 175.328 -0.545 RESID 4 (F): CA 55.216 55.216 56.205 -0.989 RESID 4 (F): CB 41.068 41.068 40.558 0.510 RESID 4 (F): H 8.591 8.591 8.090 0.501 RESID 5 (V): N 122.329 122.329 124.774 -2.445 RESID 5 (V): HA 4.687 4.687 4.407 0.280 RESID 5 (V): C 174.507 174.507 174.532 -0.025 RESID 5 (V): CA 60.687 60.687 61.656 -0.969 RESID 5 (V): CB 33.524 33.524 33.760 -0.236 RESID 5 (V): H 9.353 9.353 9.101 0.252 RESID 6 (K): N 128.507 128.507 128.050 0.457 RESID 6 (K): HA 5.447 5.447 5.466 -0.019 RESID 6 (K): C 177.564 177.564 176.566 0.998 RESID 6 (K): CA 54.528 54.528 53.879 0.649 RESID 6 (K): CB 35.446 35.446 35.331 0.115 RESID 6 (K): H 9.143 9.143 8.812 0.331 RESID 7 (T): N 115.899 115.899 117.282 -1.383 RESID 7 (T): HA 5.172 5.172 4.823 0.349 RESID 7 (T): C 177.067 177.067 176.029 1.038 RESID 7 (T): CA 60.535 60.535 61.432 -0.897 RESID 7 (T): CB 70.474 70.474 69.937 0.537 RESID 7 (T): H 8.903 8.903 8.476 0.427 RESID 8 (L): N 119.810 119.810 120.315 -0.505 RESID 8 (L): HA 4.417 4.417 4.208 0.209 RESID 8 (L): C 178.319 178.319 178.420 -0.101 RESID 8 (L): CA 56.884 56.884 57.347 -0.463 RESID 8 (L): CB 40.955 40.955 41.293 -0.338 RESID 8 (L): H 9.348 9.348 8.393 0.955 RESID 9 (T): N 104.851 104.851 106.939 -2.088 RESID 9 (T): HA 4.463 4.463 4.257 0.206 RESID 9 (T): C 175.508 175.508 175.643 -0.135 RESID 9 (T): CA 61.082 61.082 62.369 -1.287 RESID 9 (T): CB 68.889 68.889 68.957 -0.068 RESID 9 (T): H 7.634 7.634 7.758 -0.124 RESID 10 (G): N 108.799 108.799 110.201 -1.402 RESID 10 (G): C 174.073 174.073 173.213 0.860 RESID 10 (G): CA 45.887 45.887 44.764 1.123 RESID 10 (G): H 7.672 7.672 7.715 -0.043 RESID 11 (K): N 123.011 123.011 120.066 2.945 RESID 11 (K): HA 4.387 4.387 4.653 -0.266 RESID 11 (K): C 175.797 175.797 175.552 0.245 RESID 11 (K): CA 56.519 56.519 55.046 1.473 RESID 11 (K): CB 33.470 33.470 34.006 -0.536 RESID 11 (K): H 7.483 7.483 8.020 -0.537 RESID 12 (T): N 121.542 121.542 116.661 4.881 RESID 12 (T): HA 5.022 5.022 4.979 0.043 RESID 12 (T): C 173.927 173.927 174.406 -0.479 RESID 12 (T): CA 62.410 62.410 62.182 0.228 RESID 12 (T): CB 69.978 69.978 70.301 -0.323 RESID 12 (T): H 8.701 8.701 8.388 0.313 RESID 13 (I): N 129.326 129.326 127.747 1.579 RESID 13 (I): HA 4.410 4.410 4.398 0.012 RESID 13 (I): C 175.089 175.089 174.537 0.552 RESID 13 (I): CA 60.205 60.205 60.705 -0.500 RESID 13 (I): CB 40.989 40.989 40.834 0.155 RESID 13 (I): H 9.673 9.673 9.075 0.598 RESID 14 (T): N 122.917 122.917 125.106 -2.189 RESID 14 (T): HA 4.902 4.902 5.222 -0.320 RESID 14 (T): C 173.735 173.735 173.479 0.256 RESID 14 (T): CA 62.295 62.295 61.816 0.479 RESID 14 (T): CB 69.562 69.562 69.630 -0.068 RESID 14 (T): H 8.788 8.788 8.449 0.339 RESID 15 (L): N 125.286 125.286 125.293 -0.007 RESID 15 (L): HA 4.761 4.761 4.715 0.046 RESID 15 (L): C 174.822 174.822 175.470 -0.648 RESID 15 (L): CA 52.774 52.774 52.374 0.399 RESID 15 (L): CB 46.774 46.774 44.322 2.451 RESID 15 (L): H 8.738 8.738 8.030 0.708 RESID 16 (E): N 122.011 122.011 121.625 0.386 RESID 16 (E): HA 4.874 4.874 4.904 -0.030 RESID 16 (E): C 175.895 175.895 175.991 -0.096 RESID 16 (E): CA 55.463 55.463 55.178 0.284 RESID 16 (E): CB 30.423 30.423 28.875 1.548 RESID 16 (E): H 8.193 8.193 8.629 -0.436 RESID 17 (V): N 116.809 116.809 115.948 0.861 RESID 17 (V): HA 4.723 4.723 4.859 -0.136 RESID 17 (V): C 173.790 173.790 174.467 -0.677 RESID 17 (V): CA 58.699 58.699 58.829 -0.130 RESID 17 (V): CB 36.531 36.531 34.694 1.837 RESID 17 (V): H 8.812 8.812 8.159 0.653 RESID 18 (E): N 118.350 118.350 119.846 -1.496 RESID 18 (E): HA 4.936 4.936 4.622 0.314 RESID 18 (E): CA 53.469 53.469 53.943 -0.474 RESID 18 (E): CB 31.329 31.329 29.113 2.216 RESID 18 (E): H 8.549 8.549 8.574 -0.025 RESID 19 (P): HA 4.083 4.083 4.233 -0.150 RESID 19 (P): C 175.250 175.250 177.699 -2.449 RESID 19 (P): CA 65.476 65.476 65.424 0.052 RESID 19 (P): CB 31.840 31.840 32.090 -0.250 RESID 20 (S): N 103.757 103.757 111.119 -7.362 RESID 20 (S): HA 4.342 4.342 4.438 -0.096 RESID 20 (S): C 174.574 174.574 174.544 0.030 RESID 20 (S): CA 57.351 57.351 57.127 0.224 RESID 20 (S): CB 63.368 63.368 62.373 0.995 RESID 20 (S): H 7.071 7.071 8.078 -1.007 RESID 21 (D): N 123.881 123.881 122.715 1.166 RESID 21 (D): HA 4.643 4.643 4.494 0.149 RESID 21 (D): C 176.320 176.320 176.175 0.145 RESID 21 (D): CA 55.976 55.976 56.373 -0.397 RESID 21 (D): CB 40.935 40.935 41.709 -0.774 RESID 21 (D): H 8.019 8.019 7.408 0.611 RESID 22 (T): N 109.189 109.189 109.721 -0.532 RESID 22 (T): HA 4.879 4.879 4.454 0.425 RESID 22 (T): C 176.720 176.720 174.539 2.181 RESID 22 (T): CA 59.607 59.607 61.696 -2.088 RESID 22 (T): CB 71.138 71.138 69.758 1.380 RESID 22 (T): H 7.872 7.872 7.876 -0.004 RESID 23 (I): N 121.391 121.391 126.866 -5.475 RESID 23 (I): HA 3.611 3.611 3.795 -0.184 RESID 23 (I): CA 62.184 62.184 63.501 -1.317 RESID 23 (I): CB 34.272 34.272 37.143 -2.871 RESID 23 (I): H 8.581 8.581 8.831 -0.250 RESID 24 (E): HA 3.861 3.861 3.953 -0.092 RESID 24 (E): C 178.944 178.944 178.556 0.388 RESID 24 (E): CA 60.514 60.514 59.405 1.109 RESID 24 (E): CB 28.719 28.719 29.210 -0.491 RESID 25 (N): N 121.433 121.433 117.634 3.799 RESID 25 (N): HA 4.521 4.521 4.605 -0.084 RESID 25 (N): C 178.260 178.260 177.739 0.521 RESID 25 (N): CA 55.941 55.941 55.932 0.009 RESID 25 (N): CB 38.342 38.342 38.773 -0.431 RESID 25 (N): H 7.920 7.920 7.594 0.326 RESID 26 (V): N 122.450 122.450 120.340 2.110 RESID 26 (V): HA 3.360 3.360 3.483 -0.123 RESID 26 (V): C 177.758 177.758 177.512 0.246 RESID 26 (V): CA 67.678 67.678 66.753 0.925 RESID 26 (V): CB 30.844 30.844 31.663 -0.819 RESID 26 (V): H 8.129 8.129 8.047 0.082 RESID 27 (K): N 119.093 119.093 118.430 0.663 RESID 27 (K): HA 4.607 4.607 4.084 0.523 RESID 27 (K): C 180.552 180.552 178.522 2.030 RESID 27 (K): CA 59.233 59.233 59.367 -0.134 RESID 27 (K): CB 33.744 33.744 31.914 1.830 RESID 27 (K): H 8.606 8.606 8.248 0.358 RESID 28 (A): N 123.538 123.538 122.568 0.970 RESID 28 (A): HA 4.141 4.141 4.061 0.080 RESID 28 (A): C 180.203 180.203 179.677 0.526 RESID 28 (A): CA 55.264 55.264 55.002 0.262 RESID 28 (A): CB 17.759 17.759 18.329 -0.570 RESID 28 (A): H 8.018 8.018 7.580 0.438 RESID 29 (K): N 120.634 120.634 118.635 1.999 RESID 29 (K): HA 4.169 4.169 4.081 0.088 RESID 29 (K): C 180.295 180.295 178.926 1.369 RESID 29 (K): CA 59.799 59.799 57.877 1.922 RESID 29 (K): CB 33.413 33.413 31.919 1.494 RESID 29 (K): H 7.970 7.970 7.659 0.311 RESID 30 (I): N 121.554 121.554 120.554 1.000 RESID 30 (I): HA 3.465 3.465 3.663 -0.198 RESID 30 (I): C 178.109 178.109 177.341 0.768 RESID 30 (I): CA 66.240 66.240 65.210 1.030 RESID 30 (I): CB 36.819 36.819 37.621 -0.802 RESID 30 (I): H 8.277 8.277 7.912 0.365 RESID 31 (Q): N 123.668 123.668 119.103 4.565 RESID 31 (Q): HA 3.805 3.805 4.111 -0.306 RESID 31 (Q): C 178.933 178.933 178.181 0.752 RESID 31 (Q): CA 60.057 60.057 58.936 1.121 RESID 31 (Q): CB 27.806 27.806 28.419 -0.613 RESID 31 (Q): H 8.533 8.533 7.761 0.772 RESID 32 (D): N 120.284 120.284 118.227 2.057 RESID 32 (D): HA 4.299 4.299 4.435 -0.136 RESID 32 (D): C 177.413 177.413 177.284 0.129 RESID 32 (D): CA 57.518 57.518 56.587 0.931 RESID 32 (D): CB 41.119 41.119 40.914 0.205 RESID 32 (D): H 8.183 8.183 7.839 0.344 RESID 33 (K): N 115.735 115.735 119.365 -3.630 RESID 33 (K): HA 4.255 4.255 4.334 -0.079 RESID 33 (K): C 177.920 177.920 178.313 -0.393 RESID 33 (K): CA 58.388 58.388 57.425 0.963 RESID 33 (K): CB 34.010 34.010 32.838 1.172 RESID 33 (K): H 7.519 7.519 7.494 0.025 RESID 34 (E): N 113.992 113.992 117.815 -3.823 RESID 34 (E): HA 4.545 4.545 4.339 0.206 RESID 34 (E): C 177.854 177.854 177.861 -0.007 RESID 34 (E): CA 55.330 55.330 56.469 -1.139 RESID 34 (E): CB 33.286 33.286 30.028 3.258 RESID 34 (E): H 8.664 8.664 8.099 0.565 RESID 35 (G): N 109.282 109.282 109.142 0.140 RESID 35 (G): C 173.957 173.957 174.431 -0.474 RESID 35 (G): CA 45.960 45.960 45.273 0.687 RESID 35 (G): H 8.517 8.517 7.837 0.680 RESID 36 (I): N 120.580 120.580 122.930 -2.350 RESID 36 (I): HA 4.359 4.359 4.448 -0.089 RESID 36 (I): CA 57.857 57.857 57.312 0.545 RESID 36 (I): CB 40.555 40.555 39.071 1.484 RESID 36 (I): H 6.130 6.130 7.691 -1.561 RESID 37 (P): HA 4.605 4.605 4.902 -0.297 RESID 37 (P): CA 61.614 61.614 61.530 0.084 RESID 37 (P): CB 31.683 31.683 31.775 -0.092 RESID 38 (P): HA 4.102 4.102 4.679 -0.577 RESID 38 (P): C 178.383 178.383 177.452 0.931 RESID 38 (P): CA 66.064 66.064 65.116 0.948 RESID 38 (P): CB 32.891 32.891 31.878 1.013 RESID 39 (D): N 113.741 113.741 116.925 -3.184 RESID 39 (D): HA 4.358 4.358 4.503 -0.145 RESID 39 (D): C 177.038 177.038 178.622 -1.584 RESID 39 (D): CA 55.686 55.686 56.736 -1.050 RESID 39 (D): CB 39.711 39.711 40.852 -1.141 RESID 39 (D): H 8.538 8.538 8.369 0.169 RESID 40 (Q): N 117.382 117.382 117.611 -0.229 RESID 40 (Q): HA 4.436 4.436 4.376 0.060 RESID 40 (Q): C 175.221 175.221 175.733 -0.512 RESID 40 (Q): CA 55.517 55.517 56.414 -0.897 RESID 40 (Q): CB 30.278 30.278 29.657 0.621 RESID 40 (Q): H 7.799 7.799 7.793 0.006 RESID 41 (Q): N 117.867 117.867 117.892 -0.025 RESID 41 (Q): HA 4.080 4.080 4.905 -0.825 RESID 41 (Q): C 175.508 175.508 175.369 0.139 RESID 41 (Q): CA 56.774 56.774 54.603 2.171 RESID 41 (Q): CB 30.787 30.787 29.668 1.119 RESID 41 (Q): H 7.453 7.453 7.823 -0.370 RESID 42 (R): N 124.860 124.860 124.247 0.613 RESID 42 (R): HA 4.464 4.464 4.667 -0.203 RESID 42 (R): C 174.052 174.052 174.374 -0.322 RESID 42 (R): CA 55.288 55.288 54.533 0.755 RESID 42 (R): CB 32.241 32.241 33.304 -1.063 RESID 42 (R): H 8.706 8.706 8.335 0.371 RESID 43 (L): N 125.126 125.126 126.632 -1.506 RESID 43 (L): HA 5.368 5.368 4.566 0.802 RESID 43 (L): C 175.602 175.602 175.775 -0.173 RESID 43 (L): CA 53.272 53.272 54.341 -1.069 RESID 43 (L): CB 45.274 45.274 42.016 3.258 RESID 43 (L): H 8.926 8.926 8.771 0.155 RESID 44 (I): N 123.154 123.154 124.323 -1.169 RESID 44 (I): HA 5.112 5.112 4.895 0.217 RESID 44 (I): C 175.539 175.539 173.824 1.715 RESID 44 (I): CA 58.541 58.541 60.663 -2.123 RESID 44 (I): CB 41.357 41.357 41.740 -0.383 RESID 44 (I): H 9.229 9.229 8.426 0.803 RESID 45 (F): N 125.993 125.993 127.221 -1.228 RESID 45 (F): HA 4.993 4.993 5.032 -0.039 RESID 45 (F): C 173.984 173.984 174.591 -0.607 RESID 45 (F): CA 57.392 57.392 56.334 1.058 RESID 45 (F): CB 44.079 44.079 42.623 1.456 RESID 45 (F): H 8.988 8.988 8.844 0.144 RESID 46 (A): N 131.754 131.754 130.064 1.690 RESID 46 (A): HA 3.676 3.676 3.783 -0.107 RESID 46 (A): C 177.431 177.431 177.303 0.128 RESID 46 (A): CA 52.448 52.448 53.081 -0.633 RESID 46 (A): CB 16.765 16.765 17.224 -0.459 RESID 46 (A): H 8.777 8.777 8.945 -0.168 RESID 47 (G): N 102.476 102.476 102.844 -0.368 RESID 47 (G): C 172.195 172.195 174.138 -1.943 RESID 47 (G): CA 46.215 46.215 44.903 1.312 RESID 47 (G): H 8.496 8.496 8.490 0.006 RESID 48 (K): N 118.026 118.026 120.778 -2.752 RESID 48 (K): HA 4.650 4.650 4.647 0.003 RESID 48 (K): C 174.462 174.462 174.956 -0.494 RESID 48 (K): CA 54.347 54.347 54.970 -0.623 RESID 48 (K): CB 35.224 35.224 34.877 0.347 RESID 48 (K): H 7.838 7.838 7.656 0.182 RESID 49 (Q): N 121.979 121.979 123.816 -1.837 RESID 49 (Q): HA 4.781 4.781 4.647 0.134 RESID 49 (Q): C 175.644 175.644 175.143 0.501 RESID 49 (Q): CA 54.761 54.761 55.384 -0.623 RESID 49 (Q): CB 30.450 30.450 29.752 0.698 RESID 49 (Q): H 8.794 8.794 8.617 0.177 RESID 50 (L): N 126.623 126.623 127.798 -1.175 RESID 50 (L): HA 3.995 3.995 3.735 0.260 RESID 50 (L): C 176.618 176.618 175.554 1.064 RESID 50 (L): CA 54.698 54.698 53.421 1.277 RESID 50 (L): CB 41.067 41.067 41.420 -0.353 RESID 50 (L): H 8.578 8.578 8.292 0.286 RESID 51 (E): N 123.491 123.491 124.767 -1.276 RESID 51 (E): HA 4.498 4.498 4.300 0.198 RESID 51 (E): C 175.448 175.448 177.326 -1.878 RESID 51 (E): CA 55.734 55.734 55.689 0.045 RESID 51 (E): CB 32.008 32.008 31.607 0.401 RESID 51 (E): H 8.413 8.413 8.253 0.160 RESID 52 (D): N 120.516 120.516 125.731 -5.215 RESID 52 (D): HA 4.338 4.338 4.479 -0.141 RESID 52 (D): CA 56.735 56.735 57.113 -0.378 RESID 52 (D): CB 40.710 40.710 40.107 0.603 RESID 52 (D): H 8.177 8.177 8.750 -0.573 RESID 53 (G): C 174.769 174.769 174.703 0.066 RESID 53 (G): CA 45.178 45.178 44.988 0.190 RESID 54 (R): N 119.448 119.448 119.182 0.266 RESID 54 (R): HA 4.691 4.691 4.403 0.288 RESID 54 (R): C 175.346 175.346 175.255 0.091 RESID 54 (R): CA 54.363 54.363 55.706 -1.343 RESID 54 (R): CB 32.727 32.727 31.639 1.088 RESID 54 (R): H 7.469 7.469 7.410 0.059 RESID 55 (T): N 108.975 108.975 109.446 -0.471 RESID 55 (T): HA 5.214 5.214 4.662 0.552 RESID 55 (T): C 176.503 176.503 175.626 0.877 RESID 55 (T): CA 59.748 59.748 59.832 -0.084 RESID 55 (T): CB 72.442 72.442 71.648 0.794 RESID 55 (T): H 8.861 8.861 7.965 0.896 RESID 56 (L): N 117.898 117.898 121.069 -3.171 RESID 56 (L): HA 4.027 4.027 3.916 0.111 RESID 56 (L): C 180.695 180.695 179.030 1.665 RESID 56 (L): CA 58.627 58.627 58.344 0.283 RESID 56 (L): CB 40.250 40.250 41.720 -1.470 RESID 56 (L): H 8.210 8.210 8.791 -0.581 RESID 57 (S): N 113.360 113.360 113.621 -0.261 RESID 57 (S): HA 4.228 4.228 4.310 -0.082 RESID 57 (S): C 178.231 178.231 177.100 1.131 RESID 57 (S): CA 61.123 61.123 60.741 0.382 RESID 57 (S): CB 62.379 62.379 62.463 -0.084 RESID 57 (S): H 8.346 8.346 8.217 0.129 RESID 58 (D): N 124.637 124.637 123.091 1.546 RESID 58 (D): HA 4.257 4.257 4.343 -0.086 RESID 58 (D): C 177.422 177.422 177.004 0.418 RESID 58 (D): CA 57.406 57.406 56.391 1.015 RESID 58 (D): CB 40.387 40.387 40.764 -0.377 RESID 58 (D): H 7.934 7.934 7.677 0.257 RESID 59 (Y): N 115.716 115.716 116.945 -1.229 RESID 59 (Y): HA 4.630 4.630 4.587 0.043 RESID 59 (Y): C 174.684 174.684 175.174 -0.490 RESID 59 (Y): CA 58.393 58.393 58.137 0.256 RESID 59 (Y): CB 40.033 40.033 38.083 1.950 RESID 59 (Y): H 7.251 7.251 7.482 -0.231 RESID 60 (N): N 115.950 115.950 113.751 2.199 RESID 60 (N): HA 4.335 4.335 4.327 0.008 RESID 60 (N): C 174.293 174.293 174.120 0.173 RESID 60 (N): CA 54.207 54.207 54.803 -0.596 RESID 60 (N): CB 37.415 37.415 37.365 0.050 RESID 60 (N): H 8.158 8.158 7.718 0.440 RESID 61 (I): N 119.182 119.182 120.582 -1.400 RESID 61 (I): HA 3.345 3.345 3.789 -0.444 RESID 61 (I): C 174.354 174.354 174.645 -0.291 RESID 61 (I): CA 62.785 62.785 61.416 1.369 RESID 61 (I): CB 36.807 36.807 37.075 -0.268 RESID 61 (I): H 7.288 7.288 7.855 -0.567 RESID 62 (Q): N 125.061 125.061 127.135 -2.074 RESID 62 (Q): HA 4.473 4.473 4.634 -0.161 RESID 62 (Q): C 175.499 175.499 174.642 0.857 RESID 62 (Q): CA 53.560 53.560 53.499 0.061 RESID 62 (Q): CB 31.788 31.788 30.777 1.010 RESID 62 (Q): H 7.639 7.639 8.194 -0.555 RESID 63 (K): N 120.334 120.334 117.942 2.392 RESID 63 (K): HA 3.925 3.925 4.026 -0.101 RESID 63 (K): C 176.002 176.002 177.112 -1.110 RESID 63 (K): CA 58.170 58.170 58.163 0.007 RESID 63 (K): CB 32.554 32.554 32.210 0.344 RESID 63 (K): H 8.435 8.435 8.440 -0.005 RESID 64 (E): N 115.237 115.237 118.486 -3.249 RESID 64 (E): HA 3.320 3.320 3.964 -0.644 RESID 64 (E): C 175.195 175.195 176.432 -1.237 RESID 64 (E): CA 58.469 58.469 58.320 0.149 RESID 64 (E): CB 26.047 26.047 28.141 -2.094 RESID 64 (E): H 9.287 9.287 8.879 0.408 RESID 65 (S): N 115.316 115.316 116.543 -1.227 RESID 65 (S): HA 4.580 4.580 4.623 -0.043 RESID 65 (S): C 171.967 171.967 174.025 -2.058 RESID 65 (S): CA 61.101 61.101 59.680 1.421 RESID 65 (S): CB 64.915 64.915 63.838 1.077 RESID 65 (S): H 7.759 7.759 7.649 0.110 RESID 66 (T): N 117.579 117.579 121.227 -3.648 RESID 66 (T): HA 5.248 5.248 5.582 -0.334 RESID 66 (T): C 173.440 173.440 174.697 -1.257 RESID 66 (T): CA 62.453 62.453 61.791 0.662 RESID 66 (T): CB 70.381 70.381 69.726 0.655 RESID 66 (T): H 8.676 8.676 8.473 0.203 RESID 67 (L): N 127.831 127.831 121.390 6.441 RESID 67 (L): HA 4.984 4.984 5.340 -0.356 RESID 67 (L): C 175.134 175.134 175.337 -0.203 RESID 67 (L): CA 53.969 53.969 52.718 1.251 RESID 67 (L): CB 44.366 44.366 44.632 -0.266 RESID 67 (L): H 9.337 9.337 8.600 0.737 RESID 68 (H): N 119.168 119.168 116.778 2.390 RESID 68 (H): HA 5.332 5.332 5.723 -0.391 RESID 68 (H): CA 56.481 56.481 54.775 1.706 RESID 68 (H): CB 32.569 32.569 33.000 -0.431 RESID 68 (H): H 9.125 9.125 8.691 0.434 RESID 69 (L): N 124.015 124.015 122.852 1.163 RESID 69 (L): HA 5.091 5.091 5.189 -0.098 RESID 69 (L): C 174.275 174.275 174.339 -0.064 RESID 69 (L): CA 53.534 53.534 53.305 0.229 RESID 69 (L): CB 44.574 44.574 45.415 -0.841 RESID 69 (L): H 8.516 8.516 8.669 -0.153 RESID 70 (V): N 129.337 129.337 126.697 2.640 RESID 70 (V): HA 4.118 4.118 4.377 -0.259 RESID 70 (V): C 173.580 173.580 174.910 -1.330 RESID 70 (V): CA 61.357 61.357 61.102 0.255 RESID 70 (V): CB 34.702 34.702 32.316 2.386 RESID 70 (V): H 9.221 9.221 8.627 0.594 RESID 71 (L): N 126.166 126.166 128.576 -2.410 RESID 71 (L): HA 5.112 5.112 4.664 0.448 RESID 71 (L): C 177.924 177.924 177.115 0.809 RESID 71 (L): CA 53.799 53.799 55.449 -1.650 RESID 71 (L): CB 42.032 42.032 42.565 -0.533 RESID 71 (L): H 8.465 8.465 8.666 -0.201 RESID 72 (R): N 124.879 124.879 123.461 1.418 RESID 72 (R): HA 4.315 4.315 4.473 -0.158 RESID 72 (R): C 175.200 175.200 176.417 -1.217 RESID 72 (R): CA 56.108 56.108 56.275 -0.167 RESID 72 (R): CB 31.412 31.412 31.412 0.000 RESID 72 (R): H 8.975 8.975 8.505 0.470 RESID 73 (L): N 123.827 123.827 116.485 7.342 RESID 73 (L): HA 4.360 4.360 4.241 0.119 RESID 73 (L): C 177.545 177.545 177.901 -0.356 RESID 73 (L): CA 54.862 54.862 55.905 -1.043 RESID 73 (L): CB 42.349 42.349 39.938 2.412 RESID 73 (L): H 8.168 8.168 8.553 -0.385 RESID 74 (R): N 122.614 122.614 119.845 2.769 RESID 74 (R): HA 4.256 4.256 4.128 0.128 RESID 74 (R): C 176.848 176.848 177.844 -0.996 RESID 74 (R): CA 56.534 56.534 58.224 -1.690 RESID 74 (R): CB 30.710 30.710 29.761 0.949 RESID 74 (R): H 8.502 8.502 8.128 0.374 RESID 75 (G): N 111.362 111.362 104.601 6.761 RESID 75 (G): C 173.625 173.625 174.263 -0.638 RESID 75 (G): CA 45.276 45.276 44.982 0.294 RESID 75 (G): H 8.506 8.506 8.592 -0.086 N HA C CA CB H RESID 2 (Q): 0.573 -0.113 0.028 -0.893 1.269 -0.292 RESID 3 (I): -3.280 -0.080 -0.815 0.302 0.595 0.390 RESID 4 (F): -1.719 0.344 -0.545 -0.989 0.510 0.501 RESID 5 (V): -2.445 0.280 -0.025 -0.969 -0.236 0.252 RESID 6 (K): 0.457 -0.019 0.998 0.649 0.115 0.331 RESID 7 (T): -1.383 0.349 1.038 -0.897 0.537 0.427 RESID 8 (L): -0.505 0.209 -0.101 -0.463 -0.338 0.955 RESID 9 (T): -2.088 0.206 -0.135 -1.287 -0.068 -0.124 RESID 10 (G): -1.402 ----- 0.860 1.123 ----- -0.043 RESID 11 (K): 2.945 -0.266 0.245 1.473 -0.536 -0.537 RESID 12 (T): 4.881 0.043 -0.479 0.228 -0.323 0.313 RESID 13 (I): 1.579 0.012 0.552 -0.500 0.155 0.598 RESID 14 (T): -2.189 -0.320 0.256 0.479 -0.068 0.339 RESID 15 (L): -0.007 0.046 -0.648 0.399 2.451 0.708 RESID 16 (E): 0.386 -0.030 -0.096 0.284 1.548 -0.436 RESID 17 (V): 0.861 -0.136 -0.677 -0.130 1.837 0.653 RESID 18 (E): -1.496 0.314 ----- -0.474 2.216 -0.025 RESID 19 (P): ----- -0.150 -2.449 0.052 -0.250 ----- RESID 20 (S): -7.362 -0.096 0.030 0.224 0.995 -1.007 RESID 21 (D): 1.166 0.149 0.145 -0.397 -0.774 0.611 RESID 22 (T): -0.532 0.425 2.181 -2.088 1.380 -0.004 RESID 23 (I): -5.475 -0.184 ----- -1.317 -2.871 -0.250 RESID 24 (E): ----- -0.092 0.388 1.109 -0.491 ----- RESID 25 (N): 3.799 -0.084 0.521 0.009 -0.431 0.326 RESID 26 (V): 2.110 -0.123 0.246 0.925 -0.819 0.082 RESID 27 (K): 0.663 0.523 2.030 -0.134 1.830 0.358 RESID 28 (A): 0.970 0.080 0.526 0.262 -0.570 0.438 RESID 29 (K): 1.999 0.088 1.369 1.922 1.494 0.311 RESID 30 (I): 1.000 -0.198 0.768 1.030 -0.802 0.365 RESID 31 (Q): 4.565 -0.306 0.752 1.121 -0.613 0.772 RESID 32 (D): 2.057 -0.136 0.129 0.931 0.205 0.344 RESID 33 (K): -3.630 -0.079 -0.393 0.963 1.172 0.025 RESID 34 (E): -3.823 0.206 -0.007 -1.139 3.258 0.565 RESID 35 (G): 0.140 ----- -0.474 0.687 ----- 0.680 RESID 36 (I): -2.350 -0.089 ----- 0.545 1.484 -1.561 RESID 37 (P): ----- -0.297 ----- 0.084 -0.092 ----- RESID 38 (P): ----- -0.577 0.931 0.948 1.013 ----- RESID 39 (D): -3.184 -0.145 -1.584 -1.050 -1.141 0.169 RESID 40 (Q): -0.229 0.060 -0.512 -0.897 0.621 0.006 RESID 41 (Q): -0.025 -0.825 0.139 2.171 1.119 -0.370 RESID 42 (R): 0.613 -0.203 -0.322 0.755 -1.063 0.371 RESID 43 (L): -1.506 0.802 -0.173 -1.069 3.258 0.155 RESID 44 (I): -1.169 0.217 1.715 -2.123 -0.383 0.803 RESID 45 (F): -1.228 -0.039 -0.607 1.058 1.456 0.144 RESID 46 (A): 1.690 -0.107 0.128 -0.633 -0.459 -0.168 RESID 47 (G): -0.368 ----- -1.943 1.312 ----- 0.006 RESID 48 (K): -2.752 0.003 -0.494 -0.623 0.347 0.182 RESID 49 (Q): -1.837 0.134 0.501 -0.623 0.698 0.177 RESID 50 (L): -1.175 0.260 1.064 1.277 -0.353 0.286 RESID 51 (E): -1.276 0.198 -1.878 0.045 0.401 0.160 RESID 52 (D): -5.215 -0.141 ----- -0.378 0.603 -0.573 RESID 53 (G): ----- ----- 0.066 0.190 ----- ----- RESID 54 (R): 0.266 0.288 0.091 -1.343 1.088 0.059 RESID 55 (T): -0.471 0.552 0.877 -0.084 0.794 0.896 RESID 56 (L): -3.171 0.111 1.665 0.283 -1.470 -0.581 RESID 57 (S): -0.261 -0.082 1.131 0.382 -0.084 0.129 RESID 58 (D): 1.546 -0.086 0.418 1.015 -0.377 0.257 RESID 59 (Y): -1.229 0.043 -0.490 0.256 1.950 -0.231 RESID 60 (N): 2.199 0.008 0.173 -0.596 0.050 0.440 RESID 61 (I): -1.400 -0.444 -0.291 1.369 -0.268 -0.567 RESID 62 (Q): -2.074 -0.161 0.857 0.061 1.010 -0.555 RESID 63 (K): 2.392 -0.101 -1.110 0.007 0.344 -0.005 RESID 64 (E): -3.249 -0.644 -1.237 0.149 -2.094 0.408 RESID 65 (S): -1.227 -0.043 -2.058 1.421 1.077 0.110 RESID 66 (T): -3.648 -0.334 -1.257 0.662 0.655 0.203 RESID 67 (L): 6.441 -0.356 -0.203 1.251 -0.266 0.737 RESID 68 (H): 2.390 -0.391 ----- 1.706 -0.431 0.434 RESID 69 (L): 1.163 -0.098 -0.064 0.229 -0.841 -0.153 RESID 70 (V): 2.640 -0.259 -1.330 0.255 2.386 0.594 RESID 71 (L): -2.410 0.448 0.809 -1.650 -0.533 -0.201 RESID 72 (R): 1.418 -0.158 -1.217 -0.167 0.000 0.470 RESID 73 (L): 7.342 0.119 -0.356 -1.043 2.412 -0.385 RESID 74 (R): 2.769 0.128 -0.996 -1.690 0.949 0.374 RESID 75 (G): 6.761 ----- -0.638 0.294 ----- -0.086 DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 70 Average Difference: 0.152 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 80 Average Difference: 0.002 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 69 Average Difference: 0.059 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 75 Average Difference: -0.107 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 70 Average Difference: -0.360 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 70 Average Difference: -0.148 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 123.313 -3.248 RESID 1 (M): HA 4.646 4.646 4.661 -0.015 RESID 1 (M): C 172.845 172.845 175.317 -2.472 RESID 1 (M): CA 54.639 54.639 53.947 0.692 RESID 1 (M): CB 35.102 35.102 33.862 1.240 RESID 1 (M): H 9.144 9.144 8.008 1.136 RESID 2 (Q): N 120.901 120.901 119.704 1.197 RESID 2 (Q): HA 5.363 5.363 5.579 -0.216 RESID 2 (Q): C 176.031 176.031 175.664 0.367 RESID 2 (Q): CA 54.298 54.298 54.829 -0.531 RESID 2 (Q): CB 30.846 30.846 30.025 0.821 RESID 2 (Q): H 8.374 8.374 8.730 -0.356 RESID 3 (I): N 114.155 114.155 117.128 -2.973 RESID 3 (I): HA 4.155 4.155 4.311 -0.156 RESID 3 (I): C 172.420 172.420 173.181 -0.761 RESID 3 (I): CA 59.485 59.485 59.286 0.199 RESID 3 (I): CB 41.975 41.975 41.559 0.416 RESID 3 (I): H 8.304 8.304 7.847 0.457 RESID 4 (F): N 118.637 118.637 121.183 -2.546 RESID 4 (F): HA 5.491 5.491 5.042 0.449 RESID 4 (F): C 174.783 174.783 174.996 -0.213 RESID 4 (F): CA 55.216 55.216 56.380 -1.164 RESID 4 (F): CB 41.068 41.068 39.470 1.598 RESID 4 (F): H 8.591 8.591 8.249 0.342 RESID 5 (V): N 122.329 122.329 124.963 -2.634 RESID 5 (V): HA 4.687 4.687 4.346 0.341 RESID 5 (V): C 174.507 174.507 175.044 -0.537 RESID 5 (V): CA 60.687 60.687 61.987 -1.300 RESID 5 (V): CB 33.524 33.524 31.829 1.695 RESID 5 (V): H 9.353 9.353 9.049 0.304 RESID 6 (K): N 128.507 128.507 130.068 -1.561 RESID 6 (K): HA 5.447 5.447 5.091 0.356 RESID 6 (K): C 177.564 177.564 176.678 0.886 RESID 6 (K): CA 54.528 54.528 55.066 -0.538 RESID 6 (K): CB 35.446 35.446 35.017 0.429 RESID 6 (K): H 9.143 9.143 9.002 0.141 RESID 7 (T): N 115.899 115.899 117.976 -2.077 RESID 7 (T): HA 5.172 5.172 4.835 0.337 RESID 7 (T): C 177.067 177.067 176.915 0.152 RESID 7 (T): CA 60.535 60.535 61.847 -1.312 RESID 7 (T): CB 70.474 70.474 70.068 0.406 RESID 7 (T): H 8.903 8.903 8.797 0.106 RESID 8 (L): N 119.810 119.810 120.629 -0.819 RESID 8 (L): HA 4.417 4.417 4.185 0.232 RESID 8 (L): C 178.319 178.319 178.186 0.133 RESID 8 (L): CA 56.884 56.884 57.489 -0.605 RESID 8 (L): CB 40.955 40.955 41.098 -0.143 RESID 8 (L): H 9.348 9.348 8.519 0.829 RESID 9 (T): N 104.851 104.851 107.436 -2.585 RESID 9 (T): HA 4.463 4.463 4.241 0.222 RESID 9 (T): C 175.508 175.508 175.925 -0.417 RESID 9 (T): CA 61.082 61.082 62.380 -1.298 RESID 9 (T): CB 68.889 68.889 68.649 0.240 RESID 9 (T): H 7.634 7.634 7.657 -0.023 RESID 10 (G): N 108.799 108.799 111.525 -2.726 RESID 10 (G): C 174.073 174.073 173.218 0.855 RESID 10 (G): CA 45.887 45.887 44.980 0.907 RESID 10 (G): H 7.672 7.672 7.810 -0.138 RESID 11 (K): N 123.011 123.011 121.358 1.653 RESID 11 (K): HA 4.387 4.387 4.553 -0.166 RESID 11 (K): C 175.797 175.797 175.135 0.662 RESID 11 (K): CA 56.519 56.519 55.316 1.203 RESID 11 (K): CB 33.470 33.470 33.778 -0.308 RESID 11 (K): H 7.483 7.483 7.459 0.024 RESID 12 (T): N 121.542 121.542 119.991 1.551 RESID 12 (T): HA 5.022 5.022 4.536 0.486 RESID 12 (T): C 173.927 173.927 173.647 0.280 RESID 12 (T): CA 62.410 62.410 62.319 0.090 RESID 12 (T): CB 69.978 69.978 70.258 -0.280 RESID 12 (T): H 8.701 8.701 8.434 0.267 RESID 13 (I): N 129.326 129.326 128.924 0.402 RESID 13 (I): HA 4.410 4.410 4.377 0.033 RESID 13 (I): C 175.089 175.089 174.816 0.273 RESID 13 (I): CA 60.205 60.205 60.086 0.119 RESID 13 (I): CB 40.989 40.989 39.146 1.843 RESID 13 (I): H 9.673 9.673 8.545 1.128 RESID 14 (T): N 122.917 122.917 125.758 -2.841 RESID 14 (T): HA 4.902 4.902 4.740 0.162 RESID 14 (T): C 173.735 173.735 173.487 0.248 RESID 14 (T): CA 62.295 62.295 62.479 -0.184 RESID 14 (T): CB 69.562 69.562 69.206 0.356 RESID 14 (T): H 8.788 8.788 8.539 0.249 RESID 15 (L): N 125.286 125.286 126.039 -0.753 RESID 15 (L): HA 4.761 4.761 4.696 0.065 RESID 15 (L): C 174.822 174.822 175.578 -0.756 RESID 15 (L): CA 52.774 52.774 52.709 0.065 RESID 15 (L): CB 46.774 46.774 44.483 2.291 RESID 15 (L): H 8.738 8.738 8.188 0.550 RESID 16 (E): N 122.011 122.011 120.664 1.347 RESID 16 (E): HA 4.874 4.874 5.108 -0.234 RESID 16 (E): C 175.895 175.895 175.446 0.449 RESID 16 (E): CA 55.463 55.463 55.629 -0.166 RESID 16 (E): CB 30.423 30.423 29.639 0.784 RESID 16 (E): H 8.193 8.193 8.645 -0.452 RESID 17 (V): N 116.809 116.809 118.311 -1.502 RESID 17 (V): HA 4.723 4.723 4.570 0.153 RESID 17 (V): C 173.790 173.790 174.145 -0.355 RESID 17 (V): CA 58.699 58.699 59.139 -0.440 RESID 17 (V): CB 36.531 36.531 35.634 0.897 RESID 17 (V): H 8.812 8.812 8.270 0.542 RESID 18 (E): N 118.350 118.350 119.696 -1.346 RESID 18 (E): HA 4.936 4.936 4.727 0.209 RESID 18 (E): CA 53.469 53.469 53.465 0.004 RESID 18 (E): CB 31.329 31.329 29.180 2.149 RESID 18 (E): H 8.549 8.549 8.541 0.008 RESID 19 (P): HA 4.083 4.083 4.186 -0.103 RESID 19 (P): C 175.250 175.250 177.441 -2.191 RESID 19 (P): CA 65.476 65.476 65.318 0.158 RESID 19 (P): CB 31.840 31.840 31.574 0.266 RESID 20 (S): N 103.757 103.757 109.176 -5.419 RESID 20 (S): HA 4.342 4.342 4.383 -0.041 RESID 20 (S): C 174.574 174.574 174.282 0.292 RESID 20 (S): CA 57.351 57.351 58.210 -0.859 RESID 20 (S): CB 63.368 63.368 62.131 1.237 RESID 20 (S): H 7.071 7.071 7.998 -0.927 RESID 21 (D): N 123.881 123.881 122.636 1.245 RESID 21 (D): HA 4.643 4.643 4.602 0.041 RESID 21 (D): C 176.320 176.320 176.003 0.317 RESID 21 (D): CA 55.976 55.976 56.146 -0.170 RESID 21 (D): CB 40.935 40.935 42.142 -1.207 RESID 21 (D): H 8.019 8.019 7.683 0.336 RESID 22 (T): N 109.189 109.189 110.433 -1.244 RESID 22 (T): HA 4.879 4.879 4.568 0.311 RESID 22 (T): C 176.720 176.720 173.902 2.818 RESID 22 (T): CA 59.607 59.607 61.326 -1.719 RESID 22 (T): CB 71.138 71.138 70.384 0.754 RESID 22 (T): H 7.872 7.872 7.914 -0.042 RESID 23 (I): N 121.391 121.391 125.642 -4.251 RESID 23 (I): HA 3.611 3.611 3.861 -0.250 RESID 23 (I): CA 62.184 62.184 63.609 -1.425 RESID 23 (I): CB 34.272 34.272 37.281 -3.009 RESID 23 (I): H 8.581 8.581 9.105 -0.524 RESID 24 (E): HA 3.861 3.861 3.872 -0.011 RESID 24 (E): C 178.944 178.944 178.916 0.028 RESID 24 (E): CA 60.514 60.514 59.915 0.599 RESID 24 (E): CB 28.719 28.719 29.135 -0.416 RESID 25 (N): N 121.433 121.433 117.371 4.062 RESID 25 (N): HA 4.521 4.521 4.560 -0.039 RESID 25 (N): C 178.260 178.260 177.887 0.373 RESID 25 (N): CA 55.941 55.941 56.182 -0.241 RESID 25 (N): CB 38.342 38.342 38.275 0.067 RESID 25 (N): H 7.920 7.920 8.261 -0.341 RESID 26 (V): N 122.450 122.450 120.120 2.330 RESID 26 (V): HA 3.360 3.360 3.496 -0.136 RESID 26 (V): C 177.758 177.758 177.511 0.247 RESID 26 (V): CA 67.678 67.678 66.886 0.792 RESID 26 (V): CB 30.844 30.844 31.610 -0.766 RESID 26 (V): H 8.129 8.129 7.638 0.491 RESID 27 (K): N 119.093 119.093 118.841 0.252 RESID 27 (K): HA 4.607 4.607 4.042 0.565 RESID 27 (K): C 180.552 180.552 178.601 1.951 RESID 27 (K): CA 59.233 59.233 59.398 -0.165 RESID 27 (K): CB 33.744 33.744 31.820 1.924 RESID 27 (K): H 8.606 8.606 8.190 0.416 RESID 28 (A): N 123.538 123.538 122.150 1.388 RESID 28 (A): HA 4.141 4.141 4.030 0.111 RESID 28 (A): C 180.203 180.203 179.427 0.776 RESID 28 (A): CA 55.264 55.264 55.264 0.000 RESID 28 (A): CB 17.759 17.759 18.386 -0.627 RESID 28 (A): H 8.018 8.018 7.732 0.286 RESID 29 (K): N 120.634 120.634 118.090 2.544 RESID 29 (K): HA 4.169 4.169 4.117 0.052 RESID 29 (K): C 180.295 180.295 178.804 1.491 RESID 29 (K): CA 59.799 59.799 57.788 2.011 RESID 29 (K): CB 33.413 33.413 31.862 1.551 RESID 29 (K): H 7.970 7.970 7.315 0.655 RESID 30 (I): N 121.554 121.554 120.959 0.595 RESID 30 (I): HA 3.465 3.465 3.653 -0.188 RESID 30 (I): C 178.109 178.109 177.361 0.748 RESID 30 (I): CA 66.240 66.240 65.378 0.862 RESID 30 (I): CB 36.819 36.819 37.650 -0.831 RESID 30 (I): H 8.277 8.277 8.008 0.269 RESID 31 (Q): N 123.668 123.668 119.165 4.503 RESID 31 (Q): HA 3.805 3.805 4.126 -0.321 RESID 31 (Q): C 178.933 178.933 178.089 0.844 RESID 31 (Q): CA 60.057 60.057 58.960 1.097 RESID 31 (Q): CB 27.806 27.806 28.450 -0.644 RESID 31 (Q): H 8.533 8.533 7.769 0.764 RESID 32 (D): N 120.284 120.284 118.876 1.408 RESID 32 (D): HA 4.299 4.299 4.421 -0.122 RESID 32 (D): C 177.413 177.413 177.819 -0.406 RESID 32 (D): CA 57.518 57.518 56.736 0.783 RESID 32 (D): CB 41.119 41.119 40.853 0.266 RESID 32 (D): H 8.183 8.183 7.745 0.438 RESID 33 (K): N 115.735 115.735 119.307 -3.572 RESID 33 (K): HA 4.255 4.255 4.292 -0.037 RESID 33 (K): C 177.920 177.920 178.539 -0.619 RESID 33 (K): CA 58.388 58.388 57.844 0.544 RESID 33 (K): CB 34.010 34.010 32.738 1.272 RESID 33 (K): H 7.519 7.519 7.705 -0.186 RESID 34 (E): N 113.992 113.992 117.637 -3.645 RESID 34 (E): HA 4.545 4.545 4.344 0.201 RESID 34 (E): C 177.854 177.854 177.893 -0.039 RESID 34 (E): CA 55.330 55.330 56.598 -1.268 RESID 34 (E): CB 33.286 33.286 30.329 2.957 RESID 34 (E): H 8.664 8.664 7.976 0.688 RESID 35 (G): N 109.282 109.282 107.987 1.295 RESID 35 (G): C 173.957 173.957 174.152 -0.195 RESID 35 (G): CA 45.960 45.960 45.113 0.847 RESID 35 (G): H 8.517 8.517 7.856 0.661 RESID 36 (I): N 120.580 120.580 122.926 -2.346 RESID 36 (I): HA 4.359 4.359 4.519 -0.160 RESID 36 (I): CA 57.857 57.857 57.352 0.505 RESID 36 (I): CB 40.555 40.555 38.678 1.877 RESID 36 (I): H 6.130 6.130 7.531 -1.401 RESID 37 (P): HA 4.605 4.605 4.937 -0.332 RESID 37 (P): CA 61.614 61.614 61.331 0.283 RESID 37 (P): CB 31.683 31.683 31.863 -0.180 RESID 38 (P): HA 4.102 4.102 4.492 -0.390 RESID 38 (P): C 178.383 178.383 177.428 0.955 RESID 38 (P): CA 66.064 66.064 65.264 0.800 RESID 38 (P): CB 32.891 32.891 31.833 1.058 RESID 39 (D): N 113.741 113.741 116.734 -2.993 RESID 39 (D): HA 4.358 4.358 4.470 -0.112 RESID 39 (D): C 177.038 177.038 178.472 -1.434 RESID 39 (D): CA 55.686 55.686 56.908 -1.222 RESID 39 (D): CB 39.711 39.711 40.970 -1.259 RESID 39 (D): H 8.538 8.538 8.343 0.195 RESID 40 (Q): N 117.382 117.382 117.857 -0.475 RESID 40 (Q): HA 4.436 4.436 4.252 0.184 RESID 40 (Q): C 175.221 175.221 176.194 -0.973 RESID 40 (Q): CA 55.517 55.517 57.123 -1.606 RESID 40 (Q): CB 30.278 30.278 29.269 1.009 RESID 40 (Q): H 7.799 7.799 7.836 -0.037 RESID 41 (Q): N 117.867 117.867 117.104 0.763 RESID 41 (Q): HA 4.080 4.080 5.103 -1.023 RESID 41 (Q): C 175.508 175.508 175.938 -0.430 RESID 41 (Q): CA 56.774 56.774 54.408 2.366 RESID 41 (Q): CB 30.787 30.787 30.344 0.443 RESID 41 (Q): H 7.453 7.453 7.784 -0.331 RESID 42 (R): N 124.860 124.860 122.457 2.403 RESID 42 (R): HA 4.464 4.464 4.608 -0.144 RESID 42 (R): C 174.052 174.052 174.288 -0.236 RESID 42 (R): CA 55.288 55.288 54.759 0.529 RESID 42 (R): CB 32.241 32.241 33.806 -1.565 RESID 42 (R): H 8.706 8.706 8.205 0.501 RESID 43 (L): N 125.126 125.126 126.484 -1.358 RESID 43 (L): HA 5.368 5.368 4.606 0.762 RESID 43 (L): C 175.602 175.602 175.923 -0.321 RESID 43 (L): CA 53.272 53.272 54.367 -1.095 RESID 43 (L): CB 45.274 45.274 42.361 2.913 RESID 43 (L): H 8.926 8.926 8.735 0.191 RESID 44 (I): N 123.154 123.154 124.168 -1.014 RESID 44 (I): HA 5.112 5.112 4.908 0.204 RESID 44 (I): C 175.539 175.539 173.805 1.734 RESID 44 (I): CA 58.541 58.541 60.629 -2.088 RESID 44 (I): CB 41.357 41.357 42.022 -0.665 RESID 44 (I): H 9.229 9.229 8.468 0.761 RESID 45 (F): N 125.993 125.993 126.452 -0.459 RESID 45 (F): HA 4.993 4.993 4.998 -0.005 RESID 45 (F): C 173.984 173.984 174.482 -0.498 RESID 45 (F): CA 57.392 57.392 56.838 0.554 RESID 45 (F): CB 44.079 44.079 43.006 1.073 RESID 45 (F): H 8.988 8.988 8.505 0.483 RESID 46 (A): N 131.754 131.754 129.445 2.309 RESID 46 (A): HA 3.676 3.676 3.759 -0.083 RESID 46 (A): C 177.431 177.431 177.378 0.053 RESID 46 (A): CA 52.448 52.448 52.808 -0.360 RESID 46 (A): CB 16.765 16.765 17.067 -0.302 RESID 46 (A): H 8.777 8.777 8.652 0.125 RESID 47 (G): N 102.476 102.476 102.828 -0.352 RESID 47 (G): C 172.195 172.195 174.351 -2.156 RESID 47 (G): CA 46.215 46.215 45.075 1.139 RESID 47 (G): H 8.496 8.496 8.523 -0.027 RESID 48 (K): N 118.026 118.026 120.995 -2.969 RESID 48 (K): HA 4.650 4.650 4.604 0.046 RESID 48 (K): C 174.462 174.462 175.065 -0.603 RESID 48 (K): CA 54.347 54.347 54.894 -0.547 RESID 48 (K): CB 35.224 35.224 34.344 0.880 RESID 48 (K): H 7.838 7.838 7.537 0.301 RESID 49 (Q): N 121.979 121.979 124.817 -2.838 RESID 49 (Q): HA 4.781 4.781 4.623 0.158 RESID 49 (Q): C 175.644 175.644 175.625 0.019 RESID 49 (Q): CA 54.761 54.761 55.307 -0.546 RESID 49 (Q): CB 30.450 30.450 29.504 0.946 RESID 49 (Q): H 8.794 8.794 8.683 0.111 RESID 50 (L): N 126.623 126.623 128.742 -2.119 RESID 50 (L): HA 3.995 3.995 3.516 0.479 RESID 50 (L): C 176.618 176.618 175.809 0.809 RESID 50 (L): CA 54.698 54.698 53.813 0.885 RESID 50 (L): CB 41.067 41.067 41.031 0.036 RESID 50 (L): H 8.578 8.578 8.277 0.301 RESID 51 (E): N 123.491 123.491 124.904 -1.413 RESID 51 (E): HA 4.498 4.498 4.270 0.228 RESID 51 (E): C 175.448 175.448 177.326 -1.878 RESID 51 (E): CA 55.734 55.734 55.776 -0.042 RESID 51 (E): CB 32.008 32.008 31.491 0.517 RESID 51 (E): H 8.413 8.413 8.177 0.236 RESID 52 (D): N 120.516 120.516 126.746 -6.230 RESID 52 (D): HA 4.338 4.338 4.428 -0.090 RESID 52 (D): CA 56.735 56.735 56.965 -0.230 RESID 52 (D): CB 40.710 40.710 40.032 0.678 RESID 52 (D): H 8.177 8.177 8.747 -0.570 RESID 53 (G): C 174.769 174.769 175.041 -0.272 RESID 53 (G): CA 45.178 45.178 45.423 -0.245 RESID 54 (R): N 119.448 119.448 119.247 0.201 RESID 54 (R): HA 4.691 4.691 4.382 0.309 RESID 54 (R): C 175.346 175.346 175.469 -0.123 RESID 54 (R): CA 54.363 54.363 56.050 -1.687 RESID 54 (R): CB 32.727 32.727 31.138 1.589 RESID 54 (R): H 7.469 7.469 7.485 -0.016 RESID 55 (T): N 108.975 108.975 109.429 -0.454 RESID 55 (T): HA 5.214 5.214 4.638 0.576 RESID 55 (T): C 176.503 176.503 175.657 0.846 RESID 55 (T): CA 59.748 59.748 60.000 -0.252 RESID 55 (T): CB 72.442 72.442 71.517 0.925 RESID 55 (T): H 8.861 8.861 8.052 0.809 RESID 56 (L): N 117.898 117.898 121.280 -3.382 RESID 56 (L): HA 4.027 4.027 3.923 0.104 RESID 56 (L): C 180.695 180.695 179.231 1.464 RESID 56 (L): CA 58.627 58.627 58.359 0.268 RESID 56 (L): CB 40.250 40.250 41.780 -1.530 RESID 56 (L): H 8.210 8.210 8.697 -0.487 RESID 57 (S): N 113.360 113.360 113.737 -0.377 RESID 57 (S): HA 4.228 4.228 4.353 -0.125 RESID 57 (S): C 178.231 178.231 177.043 1.188 RESID 57 (S): CA 61.123 61.123 60.943 0.180 RESID 57 (S): CB 62.379 62.379 62.404 -0.025 RESID 57 (S): H 8.346 8.346 8.245 0.101 RESID 58 (D): N 124.637 124.637 121.893 2.744 RESID 58 (D): HA 4.257 4.257 4.437 -0.180 RESID 58 (D): C 177.422 177.422 177.127 0.295 RESID 58 (D): CA 57.406 57.406 56.401 1.004 RESID 58 (D): CB 40.387 40.387 41.042 -0.655 RESID 58 (D): H 7.934 7.934 7.689 0.245 RESID 59 (Y): N 115.716 115.716 116.653 -0.937 RESID 59 (Y): HA 4.630 4.630 4.731 -0.101 RESID 59 (Y): C 174.684 174.684 174.775 -0.091 RESID 59 (Y): CA 58.393 58.393 57.801 0.592 RESID 59 (Y): CB 40.033 40.033 38.229 1.804 RESID 59 (Y): H 7.251 7.251 7.529 -0.278 RESID 60 (N): N 115.950 115.950 114.273 1.677 RESID 60 (N): HA 4.335 4.335 4.367 -0.032 RESID 60 (N): C 174.293 174.293 174.025 0.268 RESID 60 (N): CA 54.207 54.207 54.558 -0.351 RESID 60 (N): CB 37.415 37.415 37.099 0.316 RESID 60 (N): H 8.158 8.158 7.737 0.421 RESID 61 (I): N 119.182 119.182 120.065 -0.883 RESID 61 (I): HA 3.345 3.345 3.931 -0.586 RESID 61 (I): C 174.354 174.354 174.388 -0.034 RESID 61 (I): CA 62.785 62.785 60.556 2.229 RESID 61 (I): CB 36.807 36.807 37.628 -0.821 RESID 61 (I): H 7.288 7.288 7.772 -0.484 RESID 62 (Q): N 125.061 125.061 126.064 -1.003 RESID 62 (Q): HA 4.473 4.473 4.617 -0.144 RESID 62 (Q): C 175.499 175.499 175.573 -0.074 RESID 62 (Q): CA 53.560 53.560 53.725 -0.165 RESID 62 (Q): CB 31.788 31.788 31.221 0.567 RESID 62 (Q): H 7.639 7.639 7.835 -0.196 RESID 63 (K): N 120.334 120.334 119.808 0.526 RESID 63 (K): HA 3.925 3.925 4.037 -0.112 RESID 63 (K): C 176.002 176.002 176.743 -0.741 RESID 63 (K): CA 58.170 58.170 57.467 0.703 RESID 63 (K): CB 32.554 32.554 32.053 0.501 RESID 63 (K): H 8.435 8.435 8.509 -0.074 RESID 64 (E): N 115.237 115.237 117.213 -1.976 RESID 64 (E): HA 3.320 3.320 4.091 -0.771 RESID 64 (E): C 175.195 175.195 176.098 -0.903 RESID 64 (E): CA 58.469 58.469 58.259 0.210 RESID 64 (E): CB 26.047 26.047 28.400 -2.353 RESID 64 (E): H 9.287 9.287 9.043 0.244 RESID 65 (S): N 115.316 115.316 116.250 -0.934 RESID 65 (S): HA 4.580 4.580 4.582 -0.002 RESID 65 (S): C 171.967 171.967 174.373 -2.406 RESID 65 (S): CA 61.101 61.101 59.531 1.570 RESID 65 (S): CB 64.915 64.915 63.647 1.268 RESID 65 (S): H 7.759 7.759 7.596 0.163 RESID 66 (T): N 117.579 117.579 120.606 -3.027 RESID 66 (T): HA 5.248 5.248 5.448 -0.200 RESID 66 (T): C 173.440 173.440 174.604 -1.164 RESID 66 (T): CA 62.453 62.453 61.883 0.570 RESID 66 (T): CB 70.381 70.381 69.941 0.440 RESID 66 (T): H 8.676 8.676 8.414 0.262 RESID 67 (L): N 127.831 127.831 120.902 6.929 RESID 67 (L): HA 4.984 4.984 5.314 -0.330 RESID 67 (L): C 175.134 175.134 174.829 0.305 RESID 67 (L): CA 53.969 53.969 52.955 1.014 RESID 67 (L): CB 44.366 44.366 44.769 -0.403 RESID 67 (L): H 9.337 9.337 8.790 0.547 RESID 68 (H): N 119.168 119.168 117.052 2.116 RESID 68 (H): HA 5.332 5.332 5.812 -0.480 RESID 68 (H): CA 56.481 56.481 54.362 2.119 RESID 68 (H): CB 32.569 32.569 32.982 -0.413 RESID 68 (H): H 9.125 9.125 8.514 0.611 RESID 69 (L): N 124.015 124.015 121.782 2.233 RESID 69 (L): HA 5.091 5.091 5.255 -0.164 RESID 69 (L): C 174.275 174.275 174.976 -0.701 RESID 69 (L): CA 53.534 53.534 53.731 -0.197 RESID 69 (L): CB 44.574 44.574 45.505 -0.931 RESID 69 (L): H 8.516 8.516 8.549 -0.033 RESID 70 (V): N 129.337 129.337 127.525 1.812 RESID 70 (V): HA 4.118 4.118 4.342 -0.224 RESID 70 (V): C 173.580 173.580 174.692 -1.112 RESID 70 (V): CA 61.357 61.357 61.407 -0.050 RESID 70 (V): CB 34.702 34.702 32.776 1.926 RESID 70 (V): H 9.221 9.221 8.825 0.396 RESID 71 (L): N 126.166 126.166 128.155 -1.989 RESID 71 (L): HA 5.112 5.112 4.744 0.368 RESID 71 (L): C 177.924 177.924 177.012 0.912 RESID 71 (L): CA 53.799 53.799 54.981 -1.182 RESID 71 (L): CB 42.032 42.032 42.945 -0.913 RESID 71 (L): H 8.465 8.465 8.715 -0.250 RESID 72 (R): N 124.879 124.879 122.319 2.560 RESID 72 (R): HA 4.315 4.315 4.456 -0.141 RESID 72 (R): C 175.200 175.200 175.842 -0.642 RESID 72 (R): CA 56.108 56.108 55.844 0.264 RESID 72 (R): CB 31.412 31.412 31.537 -0.125 RESID 72 (R): H 8.975 8.975 8.425 0.550 RESID 73 (L): N 123.827 123.827 118.557 5.270 RESID 73 (L): HA 4.360 4.360 4.039 0.321 RESID 73 (L): C 177.545 177.545 176.978 0.567 RESID 73 (L): CA 54.862 54.862 55.328 -0.466 RESID 73 (L): CB 42.349 42.349 40.194 2.155 RESID 73 (L): H 8.168 8.168 8.372 -0.204 RESID 74 (R): N 122.614 122.614 119.297 3.317 RESID 74 (R): HA 4.256 4.256 4.175 0.081 RESID 74 (R): C 176.848 176.848 177.814 -0.966 RESID 74 (R): CA 56.534 56.534 57.573 -1.039 RESID 74 (R): CB 30.710 30.710 29.992 0.718 RESID 74 (R): H 8.502 8.502 8.321 0.181 RESID 75 (G): N 111.362 111.362 106.147 5.215 RESID 75 (G): C 173.625 173.625 174.144 -0.519 RESID 75 (G): CA 45.276 45.276 44.885 0.391 RESID 75 (G): H 8.506 8.506 8.251 0.255 N HA C CA CB H RESID 2 (Q): 1.197 -0.216 0.367 -0.531 0.821 -0.356 RESID 3 (I): -2.973 -0.156 -0.761 0.199 0.416 0.457 RESID 4 (F): -2.546 0.449 -0.213 -1.164 1.598 0.342 RESID 5 (V): -2.634 0.341 -0.537 -1.300 1.695 0.304 RESID 6 (K): -1.561 0.356 0.886 -0.538 0.429 0.141 RESID 7 (T): -2.077 0.337 0.152 -1.312 0.406 0.106 RESID 8 (L): -0.819 0.232 0.133 -0.605 -0.143 0.829 RESID 9 (T): -2.585 0.222 -0.417 -1.298 0.240 -0.023 RESID 10 (G): -2.726 ----- 0.855 0.907 ----- -0.138 RESID 11 (K): 1.653 -0.166 0.662 1.203 -0.308 0.024 RESID 12 (T): 1.551 0.486 0.280 0.090 -0.280 0.267 RESID 13 (I): 0.402 0.033 0.273 0.119 1.843 1.128 RESID 14 (T): -2.841 0.162 0.248 -0.184 0.356 0.249 RESID 15 (L): -0.753 0.065 -0.756 0.065 2.291 0.550 RESID 16 (E): 1.347 -0.234 0.449 -0.166 0.784 -0.452 RESID 17 (V): -1.502 0.153 -0.355 -0.440 0.897 0.542 RESID 18 (E): -1.346 0.209 ----- 0.004 2.149 0.008 RESID 19 (P): ----- -0.103 -2.191 0.158 0.266 ----- RESID 20 (S): -5.419 -0.041 0.292 -0.859 1.237 -0.927 RESID 21 (D): 1.245 0.041 0.317 -0.170 -1.207 0.336 RESID 22 (T): -1.244 0.311 2.818 -1.719 0.754 -0.042 RESID 23 (I): -4.251 -0.250 ----- -1.425 -3.009 -0.524 RESID 24 (E): ----- -0.011 0.028 0.599 -0.416 ----- RESID 25 (N): 4.062 -0.039 0.373 -0.241 0.067 -0.341 RESID 26 (V): 2.330 -0.136 0.247 0.792 -0.766 0.491 RESID 27 (K): 0.252 0.565 1.951 -0.165 1.924 0.416 RESID 28 (A): 1.388 0.111 0.776 0.000 -0.627 0.286 RESID 29 (K): 2.544 0.052 1.491 2.011 1.551 0.655 RESID 30 (I): 0.595 -0.188 0.748 0.862 -0.831 0.269 RESID 31 (Q): 4.503 -0.321 0.844 1.097 -0.644 0.764 RESID 32 (D): 1.408 -0.122 -0.406 0.783 0.266 0.438 RESID 33 (K): -3.572 -0.037 -0.619 0.544 1.272 -0.186 RESID 34 (E): -3.645 0.201 -0.039 -1.268 2.957 0.688 RESID 35 (G): 1.295 ----- -0.195 0.847 ----- 0.661 RESID 36 (I): -2.346 -0.160 ----- 0.505 1.877 -1.401 RESID 37 (P): ----- -0.332 ----- 0.283 -0.180 ----- RESID 38 (P): ----- -0.390 0.955 0.800 1.058 ----- RESID 39 (D): -2.993 -0.112 -1.434 -1.222 -1.259 0.195 RESID 40 (Q): -0.475 0.184 -0.973 -1.606 1.009 -0.037 RESID 41 (Q): 0.763 -1.023 -0.430 2.366 0.443 -0.331 RESID 42 (R): 2.403 -0.144 -0.236 0.529 -1.565 0.501 RESID 43 (L): -1.358 0.762 -0.321 -1.095 2.913 0.191 RESID 44 (I): -1.014 0.204 1.734 -2.088 -0.665 0.761 RESID 45 (F): -0.459 -0.005 -0.498 0.554 1.073 0.483 RESID 46 (A): 2.309 -0.083 0.053 -0.360 -0.302 0.125 RESID 47 (G): -0.352 ----- -2.156 1.139 ----- -0.027 RESID 48 (K): -2.969 0.046 -0.603 -0.547 0.880 0.301 RESID 49 (Q): -2.838 0.158 0.019 -0.546 0.946 0.111 RESID 50 (L): -2.119 0.479 0.809 0.885 0.036 0.301 RESID 51 (E): -1.413 0.228 -1.878 -0.042 0.517 0.236 RESID 52 (D): -6.230 -0.090 ----- -0.230 0.678 -0.570 RESID 53 (G): ----- ----- -0.272 -0.245 ----- ----- RESID 54 (R): 0.201 0.309 -0.123 -1.687 1.589 -0.016 RESID 55 (T): -0.454 0.576 0.846 -0.252 0.925 0.809 RESID 56 (L): -3.382 0.104 1.464 0.268 -1.530 -0.487 RESID 57 (S): -0.377 -0.125 1.188 0.180 -0.025 0.101 RESID 58 (D): 2.744 -0.180 0.295 1.004 -0.655 0.245 RESID 59 (Y): -0.937 -0.101 -0.091 0.592 1.804 -0.278 RESID 60 (N): 1.677 -0.032 0.268 -0.351 0.316 0.421 RESID 61 (I): -0.883 -0.586 -0.034 2.229 -0.821 -0.484 RESID 62 (Q): -1.003 -0.144 -0.074 -0.165 0.567 -0.196 RESID 63 (K): 0.526 -0.112 -0.741 0.703 0.501 -0.074 RESID 64 (E): -1.976 -0.771 -0.903 0.210 -2.353 0.244 RESID 65 (S): -0.934 -0.002 -2.406 1.570 1.268 0.163 RESID 66 (T): -3.027 -0.200 -1.164 0.570 0.440 0.262 RESID 67 (L): 6.929 -0.330 0.305 1.014 -0.403 0.547 RESID 68 (H): 2.116 -0.480 ----- 2.119 -0.413 0.611 RESID 69 (L): 2.233 -0.164 -0.701 -0.197 -0.931 -0.033 RESID 70 (V): 1.812 -0.224 -1.112 -0.050 1.926 0.396 RESID 71 (L): -1.989 0.368 0.912 -1.182 -0.913 -0.250 RESID 72 (R): 2.560 -0.141 -0.642 0.264 -0.125 0.550 RESID 73 (L): 5.270 0.321 0.567 -0.466 2.155 -0.204 RESID 74 (R): 3.317 0.081 -0.966 -1.039 0.718 0.181 RESID 75 (G): 5.215 ----- -0.519 0.391 ----- 0.255 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 70 Average Difference: 0.277 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 80 Average Difference: -0.026 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 69 Average Difference: 0.053 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 75 Average Difference: -0.032 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 70 Average Difference: -0.410 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 70 Average Difference: -0.167 +/- 0.446 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 119.315 0.750 RESID 1 (M): HA 4.646 4.646 4.858 -0.212 RESID 1 (M): C 172.845 172.845 174.855 -2.010 RESID 1 (M): CA 54.639 54.639 53.112 1.527 RESID 1 (M): CB 35.102 35.102 34.788 0.315 RESID 1 (M): H 9.144 9.144 8.276 0.868 RESID 2 (Q): N 120.901 120.901 119.005 1.896 RESID 2 (Q): HA 5.363 5.363 5.547 -0.184 RESID 2 (Q): C 176.031 176.031 175.435 0.596 RESID 2 (Q): CA 54.298 54.298 54.065 0.233 RESID 2 (Q): CB 30.846 30.846 31.480 -0.633 RESID 2 (Q): H 8.374 8.374 8.352 0.022 RESID 3 (I): N 114.155 114.155 117.853 -3.698 RESID 3 (I): HA 4.155 4.155 4.254 -0.099 RESID 3 (I): C 172.420 172.420 173.190 -0.770 RESID 3 (I): CA 59.485 59.485 58.783 0.702 RESID 3 (I): CB 41.975 41.975 40.945 1.030 RESID 3 (I): H 8.304 8.304 7.995 0.309 RESID 4 (F): N 118.637 118.637 120.958 -2.321 RESID 4 (F): HA 5.491 5.491 5.039 0.452 RESID 4 (F): C 174.783 174.783 175.149 -0.366 RESID 4 (F): CA 55.216 55.216 55.929 -0.713 RESID 4 (F): CB 41.068 41.068 39.725 1.343 RESID 4 (F): H 8.591 8.591 7.989 0.602 RESID 5 (V): N 122.329 122.329 124.946 -2.617 RESID 5 (V): HA 4.687 4.687 4.363 0.324 RESID 5 (V): C 174.507 174.507 174.512 -0.005 RESID 5 (V): CA 60.687 60.687 61.765 -1.078 RESID 5 (V): CB 33.524 33.524 33.350 0.174 RESID 5 (V): H 9.353 9.353 9.005 0.348 RESID 6 (K): N 128.507 128.507 129.353 -0.846 RESID 6 (K): HA 5.447 5.447 5.357 0.090 RESID 6 (K): C 177.564 177.564 176.163 1.401 RESID 6 (K): CA 54.528 54.528 53.827 0.701 RESID 6 (K): CB 35.446 35.446 35.324 0.122 RESID 6 (K): H 9.143 9.143 8.889 0.254 RESID 7 (T): N 115.899 115.899 116.024 -0.125 RESID 7 (T): HA 5.172 5.172 4.935 0.237 RESID 7 (T): C 177.067 177.067 176.080 0.987 RESID 7 (T): CA 60.535 60.535 60.905 -0.370 RESID 7 (T): CB 70.474 70.474 70.444 0.030 RESID 7 (T): H 8.903 8.903 8.450 0.453 RESID 8 (L): N 119.810 119.810 119.894 -0.084 RESID 8 (L): HA 4.417 4.417 4.221 0.196 RESID 8 (L): C 178.319 178.319 178.781 -0.462 RESID 8 (L): CA 56.884 56.884 57.321 -0.437 RESID 8 (L): CB 40.955 40.955 41.666 -0.711 RESID 8 (L): H 9.348 9.348 8.481 0.867 RESID 9 (T): N 104.851 104.851 106.887 -2.036 RESID 9 (T): HA 4.463 4.463 4.262 0.201 RESID 9 (T): C 175.508 175.508 175.662 -0.154 RESID 9 (T): CA 61.082 61.082 62.261 -1.179 RESID 9 (T): CB 68.889 68.889 68.804 0.085 RESID 9 (T): H 7.634 7.634 7.712 -0.078 RESID 10 (G): N 108.799 108.799 110.267 -1.468 RESID 10 (G): C 174.073 174.073 173.281 0.792 RESID 10 (G): CA 45.887 45.887 44.873 1.014 RESID 10 (G): H 7.672 7.672 7.718 -0.046 RESID 11 (K): N 123.011 123.011 119.933 3.078 RESID 11 (K): HA 4.387 4.387 4.603 -0.215 RESID 11 (K): C 175.797 175.797 175.535 0.262 RESID 11 (K): CA 56.519 56.519 54.966 1.553 RESID 11 (K): CB 33.470 33.470 34.071 -0.601 RESID 11 (K): H 7.483 7.483 8.057 -0.574 RESID 12 (T): N 121.542 121.542 117.384 4.158 RESID 12 (T): HA 5.022 5.022 4.833 0.189 RESID 12 (T): C 173.927 173.927 174.243 -0.316 RESID 12 (T): CA 62.410 62.410 61.913 0.497 RESID 12 (T): CB 69.978 69.978 70.332 -0.354 RESID 12 (T): H 8.701 8.701 8.389 0.312 RESID 13 (I): N 129.326 129.326 128.712 0.614 RESID 13 (I): HA 4.410 4.410 4.460 -0.050 RESID 13 (I): C 175.089 175.089 174.875 0.214 RESID 13 (I): CA 60.205 60.205 60.325 -0.120 RESID 13 (I): CB 40.989 40.989 39.904 1.085 RESID 13 (I): H 9.673 9.673 9.035 0.638 RESID 14 (T): N 122.917 122.917 125.478 -2.561 RESID 14 (T): HA 4.902 4.902 5.111 -0.209 RESID 14 (T): C 173.735 173.735 173.623 0.112 RESID 14 (T): CA 62.295 62.295 62.486 -0.192 RESID 14 (T): CB 69.562 69.562 69.565 -0.003 RESID 14 (T): H 8.788 8.788 8.465 0.323 RESID 15 (L): N 125.286 125.286 126.024 -0.738 RESID 15 (L): HA 4.761 4.761 4.684 0.077 RESID 15 (L): C 174.822 174.822 175.663 -0.841 RESID 15 (L): CA 52.774 52.774 52.291 0.483 RESID 15 (L): CB 46.774 46.774 44.022 2.752 RESID 15 (L): H 8.738 8.738 8.182 0.556 RESID 16 (E): N 122.011 122.011 121.965 0.046 RESID 16 (E): HA 4.874 4.874 4.988 -0.114 RESID 16 (E): C 175.895 175.895 175.416 0.479 RESID 16 (E): CA 55.463 55.463 55.160 0.303 RESID 16 (E): CB 30.423 30.423 29.546 0.877 RESID 16 (E): H 8.193 8.193 8.520 -0.327 RESID 17 (V): N 116.809 116.809 116.568 0.241 RESID 17 (V): HA 4.723 4.723 4.518 0.205 RESID 17 (V): C 173.790 173.790 174.467 -0.677 RESID 17 (V): CA 58.699 58.699 59.213 -0.514 RESID 17 (V): CB 36.531 36.531 36.045 0.486 RESID 17 (V): H 8.812 8.812 7.809 1.003 RESID 18 (E): N 118.350 118.350 119.664 -1.314 RESID 18 (E): HA 4.936 4.936 4.647 0.289 RESID 18 (E): CA 53.469 53.469 53.676 -0.207 RESID 18 (E): CB 31.329 31.329 29.001 2.328 RESID 18 (E): H 8.549 8.549 8.533 0.016 RESID 19 (P): HA 4.083 4.083 4.212 -0.129 RESID 19 (P): C 175.250 175.250 177.173 -1.923 RESID 19 (P): CA 65.476 65.476 65.365 0.111 RESID 19 (P): CB 31.840 31.840 31.563 0.277 RESID 20 (S): N 103.757 103.757 110.140 -6.383 RESID 20 (S): HA 4.342 4.342 4.367 -0.025 RESID 20 (S): C 174.574 174.574 174.515 0.059 RESID 20 (S): CA 57.351 57.351 57.130 0.221 RESID 20 (S): CB 63.368 63.368 62.274 1.094 RESID 20 (S): H 7.071 7.071 7.801 -0.730 RESID 21 (D): N 123.881 123.881 122.901 0.980 RESID 21 (D): HA 4.643 4.643 4.567 0.076 RESID 21 (D): C 176.320 176.320 176.007 0.313 RESID 21 (D): CA 55.976 55.976 55.922 0.054 RESID 21 (D): CB 40.935 40.935 42.037 -1.102 RESID 21 (D): H 8.019 8.019 7.495 0.524 RESID 22 (T): N 109.189 109.189 110.623 -1.434 RESID 22 (T): HA 4.879 4.879 4.506 0.373 RESID 22 (T): C 176.720 176.720 174.080 2.640 RESID 22 (T): CA 59.607 59.607 60.984 -1.377 RESID 22 (T): CB 71.138 71.138 70.319 0.819 RESID 22 (T): H 7.872 7.872 7.871 0.001 RESID 23 (I): N 121.391 121.391 126.851 -5.460 RESID 23 (I): HA 3.611 3.611 3.772 -0.161 RESID 23 (I): CA 62.184 62.184 63.427 -1.243 RESID 23 (I): CB 34.272 34.272 37.263 -2.991 RESID 23 (I): H 8.581 8.581 8.902 -0.321 RESID 24 (E): HA 3.861 3.861 4.048 -0.187 RESID 24 (E): C 178.944 178.944 178.855 0.089 RESID 24 (E): CA 60.514 60.514 59.740 0.774 RESID 24 (E): CB 28.719 28.719 29.366 -0.647 RESID 25 (N): N 121.433 121.433 117.519 3.914 RESID 25 (N): HA 4.521 4.521 4.561 -0.040 RESID 25 (N): C 178.260 178.260 178.122 0.138 RESID 25 (N): CA 55.941 55.941 55.997 -0.056 RESID 25 (N): CB 38.342 38.342 38.516 -0.174 RESID 25 (N): H 7.920 7.920 7.570 0.350 RESID 26 (V): N 122.450 122.450 120.837 1.613 RESID 26 (V): HA 3.360 3.360 3.521 -0.161 RESID 26 (V): C 177.758 177.758 177.683 0.075 RESID 26 (V): CA 67.678 67.678 66.674 1.004 RESID 26 (V): CB 30.844 30.844 31.191 -0.347 RESID 26 (V): H 8.129 8.129 7.910 0.219 RESID 27 (K): N 119.093 119.093 118.561 0.532 RESID 27 (K): HA 4.607 4.607 4.089 0.518 RESID 27 (K): C 180.552 180.552 178.650 1.902 RESID 27 (K): CA 59.233 59.233 59.280 -0.047 RESID 27 (K): CB 33.744 33.744 31.723 2.021 RESID 27 (K): H 8.606 8.606 8.120 0.486 RESID 28 (A): N 123.538 123.538 122.613 0.925 RESID 28 (A): HA 4.141 4.141 4.091 0.050 RESID 28 (A): C 180.203 180.203 179.910 0.293 RESID 28 (A): CA 55.264 55.264 55.000 0.264 RESID 28 (A): CB 17.759 17.759 18.130 -0.371 RESID 28 (A): H 8.018 8.018 7.754 0.264 RESID 29 (K): N 120.634 120.634 118.092 2.542 RESID 29 (K): HA 4.169 4.169 4.099 0.070 RESID 29 (K): C 180.295 180.295 178.850 1.445 RESID 29 (K): CA 59.799 59.799 57.739 2.060 RESID 29 (K): CB 33.413 33.413 31.945 1.468 RESID 29 (K): H 7.970 7.970 7.568 0.402 RESID 30 (I): N 121.554 121.554 120.725 0.829 RESID 30 (I): HA 3.465 3.465 3.672 -0.207 RESID 30 (I): C 178.109 178.109 177.412 0.697 RESID 30 (I): CA 66.240 66.240 65.096 1.145 RESID 30 (I): CB 36.819 36.819 37.499 -0.680 RESID 30 (I): H 8.277 8.277 7.812 0.465 RESID 31 (Q): N 123.668 123.668 119.761 3.907 RESID 31 (Q): HA 3.805 3.805 4.174 -0.369 RESID 31 (Q): C 178.933 178.933 178.020 0.913 RESID 31 (Q): CA 60.057 60.057 58.926 1.131 RESID 31 (Q): CB 27.806 27.806 28.491 -0.685 RESID 31 (Q): H 8.533 8.533 7.865 0.668 RESID 32 (D): N 120.284 120.284 118.644 1.640 RESID 32 (D): HA 4.299 4.299 4.410 -0.111 RESID 32 (D): C 177.413 177.413 177.990 -0.577 RESID 32 (D): CA 57.518 57.518 56.764 0.754 RESID 32 (D): CB 41.119 41.119 40.875 0.244 RESID 32 (D): H 8.183 8.183 7.724 0.459 RESID 33 (K): N 115.735 115.735 118.218 -2.483 RESID 33 (K): HA 4.255 4.255 4.309 -0.054 RESID 33 (K): C 177.920 177.920 178.437 -0.517 RESID 33 (K): CA 58.388 58.388 57.843 0.545 RESID 33 (K): CB 34.010 34.010 33.108 0.902 RESID 33 (K): H 7.519 7.519 7.721 -0.202 RESID 34 (E): N 113.992 113.992 117.783 -3.791 RESID 34 (E): HA 4.545 4.545 4.276 0.269 RESID 34 (E): C 177.854 177.854 177.701 0.153 RESID 34 (E): CA 55.330 55.330 57.023 -1.692 RESID 34 (E): CB 33.286 33.286 30.281 3.005 RESID 34 (E): H 8.664 8.664 8.143 0.521 RESID 35 (G): N 109.282 109.282 109.085 0.197 RESID 35 (G): C 173.957 173.957 174.346 -0.389 RESID 35 (G): CA 45.960 45.960 45.247 0.713 RESID 35 (G): H 8.517 8.517 7.798 0.719 RESID 36 (I): N 120.580 120.580 122.891 -2.311 RESID 36 (I): HA 4.359 4.359 4.498 -0.139 RESID 36 (I): CA 57.857 57.857 57.222 0.635 RESID 36 (I): CB 40.555 40.555 39.523 1.032 RESID 36 (I): H 6.130 6.130 7.595 -1.465 RESID 37 (P): HA 4.605 4.605 4.934 -0.329 RESID 37 (P): CA 61.614 61.614 61.562 0.052 RESID 37 (P): CB 31.683 31.683 31.818 -0.135 RESID 38 (P): HA 4.102 4.102 4.329 -0.227 RESID 38 (P): C 178.383 178.383 177.211 1.172 RESID 38 (P): CA 66.064 66.064 65.180 0.884 RESID 38 (P): CB 32.891 32.891 32.046 0.845 RESID 39 (D): N 113.741 113.741 116.628 -2.887 RESID 39 (D): HA 4.358 4.358 4.509 -0.151 RESID 39 (D): C 177.038 177.038 177.839 -0.801 RESID 39 (D): CA 55.686 55.686 56.545 -0.859 RESID 39 (D): CB 39.711 39.711 40.942 -1.231 RESID 39 (D): H 8.538 8.538 8.332 0.206 RESID 40 (Q): N 117.382 117.382 116.488 0.894 RESID 40 (Q): HA 4.436 4.436 4.450 -0.014 RESID 40 (Q): C 175.221 175.221 175.220 0.001 RESID 40 (Q): CA 55.517 55.517 55.778 -0.261 RESID 40 (Q): CB 30.278 30.278 29.848 0.430 RESID 40 (Q): H 7.799 7.799 7.852 -0.053 RESID 41 (Q): N 117.867 117.867 116.766 1.101 RESID 41 (Q): HA 4.080 4.080 5.186 -1.106 RESID 41 (Q): C 175.508 175.508 175.142 0.366 RESID 41 (Q): CA 56.774 56.774 54.040 2.734 RESID 41 (Q): CB 30.787 30.787 31.102 -0.315 RESID 41 (Q): H 7.453 7.453 7.746 -0.293 RESID 42 (R): N 124.860 124.860 123.269 1.591 RESID 42 (R): HA 4.464 4.464 4.688 -0.224 RESID 42 (R): C 174.052 174.052 174.252 -0.200 RESID 42 (R): CA 55.288 55.288 54.538 0.749 RESID 42 (R): CB 32.241 32.241 33.592 -1.351 RESID 42 (R): H 8.706 8.706 8.321 0.385 RESID 43 (L): N 125.126 125.126 126.396 -1.270 RESID 43 (L): HA 5.368 5.368 4.561 0.807 RESID 43 (L): C 175.602 175.602 175.831 -0.229 RESID 43 (L): CA 53.272 53.272 54.498 -1.226 RESID 43 (L): CB 45.274 45.274 42.490 2.784 RESID 43 (L): H 8.926 8.926 8.757 0.169 RESID 44 (I): N 123.154 123.154 123.613 -0.459 RESID 44 (I): HA 5.112 5.112 4.896 0.216 RESID 44 (I): C 175.539 175.539 173.886 1.653 RESID 44 (I): CA 58.541 58.541 60.515 -1.974 RESID 44 (I): CB 41.357 41.357 41.825 -0.468 RESID 44 (I): H 9.229 9.229 8.550 0.679 RESID 45 (F): N 125.993 125.993 126.649 -0.656 RESID 45 (F): HA 4.993 4.993 5.021 -0.028 RESID 45 (F): C 173.984 173.984 174.514 -0.530 RESID 45 (F): CA 57.392 57.392 56.861 0.531 RESID 45 (F): CB 44.079 44.079 42.873 1.206 RESID 45 (F): H 8.988 8.988 8.439 0.549 RESID 46 (A): N 131.754 131.754 129.838 1.916 RESID 46 (A): HA 3.676 3.676 3.791 -0.115 RESID 46 (A): C 177.431 177.431 177.329 0.102 RESID 46 (A): CA 52.448 52.448 52.968 -0.520 RESID 46 (A): CB 16.765 16.765 17.463 -0.698 RESID 46 (A): H 8.777 8.777 8.687 0.090 RESID 47 (G): N 102.476 102.476 102.891 -0.415 RESID 47 (G): C 172.195 172.195 174.212 -2.017 RESID 47 (G): CA 46.215 46.215 45.061 1.154 RESID 47 (G): H 8.496 8.496 8.483 0.013 RESID 48 (K): N 118.026 118.026 120.191 -2.165 RESID 48 (K): HA 4.650 4.650 4.621 0.029 RESID 48 (K): C 174.462 174.462 175.213 -0.751 RESID 48 (K): CA 54.347 54.347 54.831 -0.484 RESID 48 (K): CB 35.224 35.224 34.662 0.562 RESID 48 (K): H 7.838 7.838 7.490 0.348 RESID 49 (Q): N 121.979 121.979 124.005 -2.026 RESID 49 (Q): HA 4.781 4.781 4.623 0.158 RESID 49 (Q): C 175.644 175.644 175.805 -0.161 RESID 49 (Q): CA 54.761 54.761 55.291 -0.530 RESID 49 (Q): CB 30.450 30.450 29.022 1.428 RESID 49 (Q): H 8.794 8.794 8.634 0.160 RESID 50 (L): N 126.623 126.623 128.308 -1.685 RESID 50 (L): HA 3.995 3.995 3.486 0.509 RESID 50 (L): C 176.618 176.618 175.777 0.841 RESID 50 (L): CA 54.698 54.698 54.178 0.520 RESID 50 (L): CB 41.067 41.067 41.239 -0.171 RESID 50 (L): H 8.578 8.578 8.300 0.278 RESID 51 (E): N 123.491 123.491 124.429 -0.938 RESID 51 (E): HA 4.498 4.498 4.317 0.181 RESID 51 (E): C 175.448 175.448 177.286 -1.838 RESID 51 (E): CA 55.734 55.734 55.958 -0.224 RESID 51 (E): CB 32.008 32.008 31.493 0.515 RESID 51 (E): H 8.413 8.413 7.856 0.557 RESID 52 (D): N 120.516 120.516 126.527 -6.011 RESID 52 (D): HA 4.338 4.338 4.504 -0.166 RESID 52 (D): CA 56.735 56.735 57.979 -1.244 RESID 52 (D): CB 40.710 40.710 40.556 0.154 RESID 52 (D): H 8.177 8.177 8.780 -0.603 RESID 53 (G): C 174.769 174.769 174.885 -0.116 RESID 53 (G): CA 45.178 45.178 45.179 -0.001 RESID 54 (R): N 119.448 119.448 118.906 0.542 RESID 54 (R): HA 4.691 4.691 4.523 0.168 RESID 54 (R): C 175.346 175.346 175.281 0.065 RESID 54 (R): CA 54.363 54.363 55.253 -0.890 RESID 54 (R): CB 32.727 32.727 31.818 0.909 RESID 54 (R): H 7.469 7.469 7.473 -0.004 RESID 55 (T): N 108.975 108.975 110.766 -1.791 RESID 55 (T): HA 5.214 5.214 4.664 0.550 RESID 55 (T): C 176.503 176.503 175.328 1.175 RESID 55 (T): CA 59.748 59.748 60.400 -0.652 RESID 55 (T): CB 72.442 72.442 71.307 1.135 RESID 55 (T): H 8.861 8.861 8.092 0.768 RESID 56 (L): N 117.898 117.898 121.130 -3.232 RESID 56 (L): HA 4.027 4.027 3.940 0.087 RESID 56 (L): C 180.695 180.695 179.184 1.511 RESID 56 (L): CA 58.627 58.627 58.444 0.183 RESID 56 (L): CB 40.250 40.250 41.750 -1.500 RESID 56 (L): H 8.210 8.210 8.493 -0.283 RESID 57 (S): N 113.360 113.360 113.607 -0.247 RESID 57 (S): HA 4.228 4.228 4.247 -0.019 RESID 57 (S): C 178.231 178.231 177.009 1.222 RESID 57 (S): CA 61.123 61.123 61.743 -0.620 RESID 57 (S): CB 62.379 62.379 62.504 -0.125 RESID 57 (S): H 8.346 8.346 8.095 0.251 RESID 58 (D): N 124.637 124.637 122.250 2.387 RESID 58 (D): HA 4.257 4.257 4.358 -0.101 RESID 58 (D): C 177.422 177.422 176.800 0.622 RESID 58 (D): CA 57.406 57.406 56.230 1.176 RESID 58 (D): CB 40.387 40.387 40.660 -0.273 RESID 58 (D): H 7.934 7.934 7.726 0.208 RESID 59 (Y): N 115.716 115.716 117.770 -2.054 RESID 59 (Y): HA 4.630 4.630 4.522 0.108 RESID 59 (Y): C 174.684 174.684 175.124 -0.440 RESID 59 (Y): CA 58.393 58.393 58.363 0.030 RESID 59 (Y): CB 40.033 40.033 38.286 1.747 RESID 59 (Y): H 7.251 7.251 7.682 -0.431 RESID 60 (N): N 115.950 115.950 113.398 2.552 RESID 60 (N): HA 4.335 4.335 4.353 -0.018 RESID 60 (N): C 174.293 174.293 174.206 0.087 RESID 60 (N): CA 54.207 54.207 54.715 -0.508 RESID 60 (N): CB 37.415 37.415 37.274 0.141 RESID 60 (N): H 8.158 8.158 7.741 0.417 RESID 61 (I): N 119.182 119.182 120.685 -1.503 RESID 61 (I): HA 3.345 3.345 3.687 -0.342 RESID 61 (I): C 174.354 174.354 174.889 -0.535 RESID 61 (I): CA 62.785 62.785 61.284 1.501 RESID 61 (I): CB 36.807 36.807 37.097 -0.290 RESID 61 (I): H 7.288 7.288 7.763 -0.475 RESID 62 (Q): N 125.061 125.061 126.339 -1.278 RESID 62 (Q): HA 4.473 4.473 4.612 -0.139 RESID 62 (Q): C 175.499 175.499 175.508 -0.009 RESID 62 (Q): CA 53.560 53.560 53.807 -0.247 RESID 62 (Q): CB 31.788 31.788 31.037 0.751 RESID 62 (Q): H 7.639 7.639 7.939 -0.300 RESID 63 (K): N 120.334 120.334 120.248 0.086 RESID 63 (K): HA 3.925 3.925 4.045 -0.120 RESID 63 (K): C 176.002 176.002 176.760 -0.758 RESID 63 (K): CA 58.170 58.170 57.230 0.940 RESID 63 (K): CB 32.554 32.554 31.844 0.710 RESID 63 (K): H 8.435 8.435 8.477 -0.042 RESID 64 (E): N 115.237 115.237 117.690 -2.453 RESID 64 (E): HA 3.320 3.320 3.585 -0.265 RESID 64 (E): C 175.195 175.195 175.704 -0.509 RESID 64 (E): CA 58.469 58.469 57.469 1.000 RESID 64 (E): CB 26.047 26.047 28.686 -2.639 RESID 64 (E): H 9.287 9.287 8.648 0.639 RESID 65 (S): N 115.316 115.316 115.638 -0.322 RESID 65 (S): HA 4.580 4.580 4.569 0.011 RESID 65 (S): C 171.967 171.967 174.521 -2.554 RESID 65 (S): CA 61.101 61.101 59.753 1.348 RESID 65 (S): CB 64.915 64.915 63.762 1.153 RESID 65 (S): H 7.759 7.759 7.435 0.324 RESID 66 (T): N 117.579 117.579 121.074 -3.495 RESID 66 (T): HA 5.248 5.248 5.529 -0.281 RESID 66 (T): C 173.440 173.440 174.918 -1.478 RESID 66 (T): CA 62.453 62.453 62.094 0.359 RESID 66 (T): CB 70.381 70.381 69.530 0.851 RESID 66 (T): H 8.676 8.676 8.432 0.244 RESID 67 (L): N 127.831 127.831 122.834 4.997 RESID 67 (L): HA 4.984 4.984 5.294 -0.310 RESID 67 (L): C 175.134 175.134 175.479 -0.345 RESID 67 (L): CA 53.969 53.969 52.961 1.008 RESID 67 (L): CB 44.366 44.366 45.055 -0.689 RESID 67 (L): H 9.337 9.337 8.401 0.936 RESID 68 (H): N 119.168 119.168 117.772 1.396 RESID 68 (H): HA 5.332 5.332 5.624 -0.292 RESID 68 (H): CA 56.481 56.481 55.690 0.791 RESID 68 (H): CB 32.569 32.569 32.167 0.402 RESID 68 (H): H 9.125 9.125 8.481 0.644 RESID 69 (L): N 124.015 124.015 122.853 1.162 RESID 69 (L): HA 5.091 5.091 5.259 -0.168 RESID 69 (L): C 174.275 174.275 174.316 -0.041 RESID 69 (L): CA 53.534 53.534 53.243 0.291 RESID 69 (L): CB 44.574 44.574 45.498 -0.924 RESID 69 (L): H 8.516 8.516 8.539 -0.023 RESID 70 (V): N 129.337 129.337 126.781 2.556 RESID 70 (V): HA 4.118 4.118 4.358 -0.240 RESID 70 (V): C 173.580 173.580 174.933 -1.353 RESID 70 (V): CA 61.357 61.357 61.238 0.119 RESID 70 (V): CB 34.702 34.702 32.209 2.493 RESID 70 (V): H 9.221 9.221 8.707 0.514 RESID 71 (L): N 126.166 126.166 128.064 -1.898 RESID 71 (L): HA 5.112 5.112 4.697 0.415 RESID 71 (L): C 177.924 177.924 177.024 0.900 RESID 71 (L): CA 53.799 53.799 55.518 -1.719 RESID 71 (L): CB 42.032 42.032 42.583 -0.551 RESID 71 (L): H 8.465 8.465 8.575 -0.110 RESID 72 (R): N 124.879 124.879 120.733 4.146 RESID 72 (R): HA 4.315 4.315 4.538 -0.223 RESID 72 (R): C 175.200 175.200 176.386 -1.186 RESID 72 (R): CA 56.108 56.108 55.811 0.297 RESID 72 (R): CB 31.412 31.412 32.176 -0.764 RESID 72 (R): H 8.975 8.975 8.607 0.368 RESID 73 (L): N 123.827 123.827 119.075 4.752 RESID 73 (L): HA 4.360 4.360 4.059 0.301 RESID 73 (L): C 177.545 177.545 177.620 -0.075 RESID 73 (L): CA 54.862 54.862 55.366 -0.504 RESID 73 (L): CB 42.349 42.349 40.000 2.349 RESID 73 (L): H 8.168 8.168 8.196 -0.028 RESID 74 (R): N 122.614 122.614 120.267 2.347 RESID 74 (R): HA 4.256 4.256 4.214 0.042 RESID 74 (R): C 176.848 176.848 177.645 -0.797 RESID 74 (R): CA 56.534 56.534 57.259 -0.725 RESID 74 (R): CB 30.710 30.710 29.868 0.842 RESID 74 (R): H 8.502 8.502 8.302 0.200 RESID 75 (G): N 111.362 111.362 106.158 5.204 RESID 75 (G): C 173.625 173.625 174.201 -0.576 RESID 75 (G): CA 45.276 45.276 44.587 0.688 RESID 75 (G): H 8.506 8.506 8.315 0.191 N HA C CA CB H RESID 2 (Q): 1.896 -0.184 0.596 0.233 -0.633 0.022 RESID 3 (I): -3.698 -0.099 -0.770 0.702 1.030 0.309 RESID 4 (F): -2.321 0.452 -0.366 -0.713 1.343 0.602 RESID 5 (V): -2.617 0.324 -0.005 -1.078 0.174 0.348 RESID 6 (K): -0.846 0.090 1.401 0.701 0.122 0.254 RESID 7 (T): -0.125 0.237 0.987 -0.370 0.030 0.453 RESID 8 (L): -0.084 0.196 -0.462 -0.437 -0.711 0.867 RESID 9 (T): -2.036 0.201 -0.154 -1.179 0.085 -0.078 RESID 10 (G): -1.468 ----- 0.792 1.014 ----- -0.046 RESID 11 (K): 3.078 -0.215 0.262 1.553 -0.601 -0.574 RESID 12 (T): 4.158 0.189 -0.316 0.497 -0.354 0.312 RESID 13 (I): 0.614 -0.050 0.214 -0.120 1.085 0.638 RESID 14 (T): -2.561 -0.209 0.112 -0.192 -0.003 0.323 RESID 15 (L): -0.738 0.077 -0.841 0.483 2.752 0.556 RESID 16 (E): 0.046 -0.114 0.479 0.303 0.877 -0.327 RESID 17 (V): 0.241 0.205 -0.677 -0.514 0.486 1.003 RESID 18 (E): -1.314 0.289 ----- -0.207 2.328 0.016 RESID 19 (P): ----- -0.129 -1.923 0.111 0.277 ----- RESID 20 (S): -6.383 -0.025 0.059 0.221 1.094 -0.730 RESID 21 (D): 0.980 0.076 0.313 0.054 -1.102 0.524 RESID 22 (T): -1.434 0.373 2.640 -1.377 0.819 0.001 RESID 23 (I): -5.460 -0.161 ----- -1.243 -2.991 -0.321 RESID 24 (E): ----- -0.187 0.089 0.774 -0.647 ----- RESID 25 (N): 3.914 -0.040 0.138 -0.056 -0.174 0.350 RESID 26 (V): 1.613 -0.161 0.075 1.004 -0.347 0.219 RESID 27 (K): 0.532 0.518 1.902 -0.047 2.021 0.486 RESID 28 (A): 0.925 0.050 0.293 0.264 -0.371 0.264 RESID 29 (K): 2.542 0.070 1.445 2.060 1.468 0.402 RESID 30 (I): 0.829 -0.207 0.697 1.145 -0.680 0.465 RESID 31 (Q): 3.907 -0.369 0.913 1.131 -0.685 0.668 RESID 32 (D): 1.640 -0.111 -0.577 0.754 0.244 0.459 RESID 33 (K): -2.483 -0.054 -0.517 0.545 0.902 -0.202 RESID 34 (E): -3.791 0.269 0.153 -1.692 3.005 0.521 RESID 35 (G): 0.197 ----- -0.389 0.713 ----- 0.719 RESID 36 (I): -2.311 -0.139 ----- 0.635 1.032 -1.465 RESID 37 (P): ----- -0.329 ----- 0.052 -0.135 ----- RESID 38 (P): ----- -0.227 1.172 0.884 0.845 ----- RESID 39 (D): -2.887 -0.151 -0.801 -0.859 -1.231 0.206 RESID 40 (Q): 0.894 -0.014 0.001 -0.261 0.430 -0.053 RESID 41 (Q): 1.101 -1.106 0.366 2.734 -0.315 -0.293 RESID 42 (R): 1.591 -0.224 -0.200 0.749 -1.351 0.385 RESID 43 (L): -1.270 0.807 -0.229 -1.226 2.784 0.169 RESID 44 (I): -0.459 0.216 1.653 -1.974 -0.468 0.679 RESID 45 (F): -0.656 -0.028 -0.530 0.531 1.206 0.549 RESID 46 (A): 1.916 -0.115 0.102 -0.520 -0.698 0.090 RESID 47 (G): -0.415 ----- -2.017 1.154 ----- 0.013 RESID 48 (K): -2.165 0.029 -0.751 -0.484 0.562 0.348 RESID 49 (Q): -2.026 0.158 -0.161 -0.530 1.428 0.160 RESID 50 (L): -1.685 0.509 0.841 0.520 -0.171 0.278 RESID 51 (E): -0.938 0.181 -1.838 -0.224 0.515 0.557 RESID 52 (D): -6.011 -0.166 ----- -1.244 0.154 -0.603 RESID 53 (G): ----- ----- -0.116 -0.001 ----- ----- RESID 54 (R): 0.542 0.168 0.065 -0.890 0.909 -0.004 RESID 55 (T): -1.791 0.550 1.175 -0.652 1.135 0.768 RESID 56 (L): -3.232 0.087 1.511 0.183 -1.500 -0.283 RESID 57 (S): -0.247 -0.019 1.222 -0.620 -0.125 0.251 RESID 58 (D): 2.387 -0.101 0.622 1.176 -0.273 0.208 RESID 59 (Y): -2.054 0.108 -0.440 0.030 1.747 -0.431 RESID 60 (N): 2.552 -0.018 0.087 -0.508 0.141 0.417 RESID 61 (I): -1.503 -0.342 -0.535 1.501 -0.290 -0.475 RESID 62 (Q): -1.278 -0.139 -0.009 -0.247 0.751 -0.300 RESID 63 (K): 0.086 -0.120 -0.758 0.940 0.710 -0.042 RESID 64 (E): -2.453 -0.265 -0.509 1.000 -2.639 0.639 RESID 65 (S): -0.322 0.011 -2.554 1.348 1.153 0.324 RESID 66 (T): -3.495 -0.281 -1.478 0.359 0.851 0.244 RESID 67 (L): 4.997 -0.310 -0.345 1.008 -0.689 0.936 RESID 68 (H): 1.396 -0.292 ----- 0.791 0.402 0.644 RESID 69 (L): 1.162 -0.168 -0.041 0.291 -0.924 -0.023 RESID 70 (V): 2.556 -0.240 -1.353 0.119 2.493 0.514 RESID 71 (L): -1.898 0.415 0.900 -1.719 -0.551 -0.110 RESID 72 (R): 4.146 -0.223 -1.186 0.297 -0.764 0.368 RESID 73 (L): 4.752 0.301 -0.075 -0.504 2.349 -0.028 RESID 74 (R): 2.347 0.042 -0.797 -0.725 0.842 0.200 RESID 75 (G): 5.204 ----- -0.576 0.688 ----- 0.191 DATA CS_STAT_INFO N RMS: 2.529 ppm Count: 70 Average Difference: 0.157 +/- 2.543 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 80 Average Difference: -0.014 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 69 Average Difference: 0.044 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 75 Average Difference: -0.138 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 70 Average Difference: -0.307 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 70 Average Difference: -0.206 +/- 0.433 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 121.721 -1.656 RESID 1 (M): HA 4.646 4.646 4.764 -0.118 RESID 1 (M): C 172.845 172.845 175.485 -2.640 RESID 1 (M): CA 54.639 54.639 53.224 1.415 RESID 1 (M): CB 35.102 35.102 34.829 0.273 RESID 1 (M): H 9.144 9.144 8.090 1.054 RESID 2 (Q): N 120.901 120.901 118.114 2.787 RESID 2 (Q): HA 5.363 5.363 5.666 -0.303 RESID 2 (Q): C 176.031 176.031 175.558 0.473 RESID 2 (Q): CA 54.298 54.298 54.117 0.181 RESID 2 (Q): CB 30.846 30.846 32.461 -1.615 RESID 2 (Q): H 8.374 8.374 8.465 -0.091 RESID 3 (I): N 114.155 114.155 115.751 -1.596 RESID 3 (I): HA 4.155 4.155 4.555 -0.400 RESID 3 (I): C 172.420 172.420 173.384 -0.964 RESID 3 (I): CA 59.485 59.485 59.189 0.296 RESID 3 (I): CB 41.975 41.975 41.470 0.505 RESID 3 (I): H 8.304 8.304 7.999 0.305 RESID 4 (F): N 118.637 118.637 120.391 -1.754 RESID 4 (F): HA 5.491 5.491 4.719 0.772 RESID 4 (F): C 174.783 174.783 174.717 0.066 RESID 4 (F): CA 55.216 55.216 56.884 -1.668 RESID 4 (F): CB 41.068 41.068 39.688 1.380 RESID 4 (F): H 8.591 8.591 8.452 0.139 RESID 5 (V): N 122.329 122.329 125.895 -3.566 RESID 5 (V): HA 4.687 4.687 4.692 -0.005 RESID 5 (V): C 174.507 174.507 174.736 -0.229 RESID 5 (V): CA 60.687 60.687 61.768 -1.081 RESID 5 (V): CB 33.524 33.524 32.729 0.795 RESID 5 (V): H 9.353 9.353 8.851 0.502 RESID 6 (K): N 128.507 128.507 129.628 -1.121 RESID 6 (K): HA 5.447 5.447 5.378 0.069 RESID 6 (K): C 177.564 177.564 176.693 0.871 RESID 6 (K): CA 54.528 54.528 53.873 0.655 RESID 6 (K): CB 35.446 35.446 35.136 0.310 RESID 6 (K): H 9.143 9.143 8.933 0.210 RESID 7 (T): N 115.899 115.899 117.541 -1.642 RESID 7 (T): HA 5.172 5.172 4.833 0.339 RESID 7 (T): C 177.067 177.067 175.691 1.376 RESID 7 (T): CA 60.535 60.535 61.455 -0.920 RESID 7 (T): CB 70.474 70.474 70.095 0.379 RESID 7 (T): H 8.903 8.903 8.605 0.298 RESID 8 (L): N 119.810 119.810 119.881 -0.071 RESID 8 (L): HA 4.417 4.417 4.212 0.205 RESID 8 (L): C 178.319 178.319 178.703 -0.384 RESID 8 (L): CA 56.884 56.884 57.122 -0.238 RESID 8 (L): CB 40.955 40.955 41.602 -0.647 RESID 8 (L): H 9.348 9.348 8.495 0.853 RESID 9 (T): N 104.851 104.851 107.578 -2.727 RESID 9 (T): HA 4.463 4.463 4.236 0.227 RESID 9 (T): C 175.508 175.508 175.863 -0.355 RESID 9 (T): CA 61.082 61.082 62.781 -1.699 RESID 9 (T): CB 68.889 68.889 69.394 -0.506 RESID 9 (T): H 7.634 7.634 7.766 -0.132 RESID 10 (G): N 108.799 108.799 111.504 -2.705 RESID 10 (G): C 174.073 174.073 173.308 0.765 RESID 10 (G): CA 45.887 45.887 44.578 1.309 RESID 10 (G): H 7.672 7.672 7.621 0.051 RESID 11 (K): N 123.011 123.011 121.426 1.585 RESID 11 (K): HA 4.387 4.387 4.480 -0.093 RESID 11 (K): C 175.797 175.797 175.366 0.431 RESID 11 (K): CA 56.519 56.519 56.057 0.462 RESID 11 (K): CB 33.470 33.470 33.604 -0.134 RESID 11 (K): H 7.483 7.483 8.081 -0.598 RESID 12 (T): N 121.542 121.542 117.772 3.770 RESID 12 (T): HA 5.022 5.022 4.816 0.206 RESID 12 (T): C 173.927 173.927 174.239 -0.312 RESID 12 (T): CA 62.410 62.410 61.967 0.443 RESID 12 (T): CB 69.978 69.978 70.471 -0.493 RESID 12 (T): H 8.701 8.701 8.355 0.346 RESID 13 (I): N 129.326 129.326 127.461 1.865 RESID 13 (I): HA 4.410 4.410 4.398 0.012 RESID 13 (I): C 175.089 175.089 174.741 0.348 RESID 13 (I): CA 60.205 60.205 60.705 -0.500 RESID 13 (I): CB 40.989 40.989 40.226 0.763 RESID 13 (I): H 9.673 9.673 8.953 0.720 RESID 14 (T): N 122.917 122.917 125.633 -2.716 RESID 14 (T): HA 4.902 4.902 4.967 -0.065 RESID 14 (T): C 173.735 173.735 173.574 0.161 RESID 14 (T): CA 62.295 62.295 62.100 0.195 RESID 14 (T): CB 69.562 69.562 69.368 0.194 RESID 14 (T): H 8.788 8.788 8.392 0.396 RESID 15 (L): N 125.286 125.286 126.154 -0.868 RESID 15 (L): HA 4.761 4.761 4.656 0.105 RESID 15 (L): C 174.822 174.822 175.486 -0.664 RESID 15 (L): CA 52.774 52.774 52.460 0.314 RESID 15 (L): CB 46.774 46.774 43.616 3.158 RESID 15 (L): H 8.738 8.738 8.014 0.724 RESID 16 (E): N 122.011 122.011 120.880 1.131 RESID 16 (E): HA 4.874 4.874 5.110 -0.236 RESID 16 (E): C 175.895 175.895 175.884 0.011 RESID 16 (E): CA 55.463 55.463 55.093 0.370 RESID 16 (E): CB 30.423 30.423 29.386 1.037 RESID 16 (E): H 8.193 8.193 8.586 -0.393 RESID 17 (V): N 116.809 116.809 115.930 0.879 RESID 17 (V): HA 4.723 4.723 4.882 -0.159 RESID 17 (V): C 173.790 173.790 174.700 -0.910 RESID 17 (V): CA 58.699 58.699 58.744 -0.045 RESID 17 (V): CB 36.531 36.531 35.519 1.012 RESID 17 (V): H 8.812 8.812 7.709 1.103 RESID 18 (E): N 118.350 118.350 120.589 -2.239 RESID 18 (E): HA 4.936 4.936 4.609 0.327 RESID 18 (E): CA 53.469 53.469 54.020 -0.551 RESID 18 (E): CB 31.329 31.329 28.642 2.687 RESID 18 (E): H 8.549 8.549 8.668 -0.119 RESID 19 (P): HA 4.083 4.083 4.202 -0.119 RESID 19 (P): C 175.250 175.250 178.076 -2.826 RESID 19 (P): CA 65.476 65.476 65.650 -0.174 RESID 19 (P): CB 31.840 31.840 31.896 -0.056 RESID 20 (S): N 103.757 103.757 110.182 -6.425 RESID 20 (S): HA 4.342 4.342 4.476 -0.134 RESID 20 (S): C 174.574 174.574 174.156 0.418 RESID 20 (S): CA 57.351 57.351 56.672 0.679 RESID 20 (S): CB 63.368 63.368 62.397 0.971 RESID 20 (S): H 7.071 7.071 8.100 -1.029 RESID 21 (D): N 123.881 123.881 122.101 1.780 RESID 21 (D): HA 4.643 4.643 4.513 0.130 RESID 21 (D): C 176.320 176.320 176.094 0.226 RESID 21 (D): CA 55.976 55.976 56.258 -0.282 RESID 21 (D): CB 40.935 40.935 41.705 -0.770 RESID 21 (D): H 8.019 8.019 7.596 0.423 RESID 22 (T): N 109.189 109.189 110.397 -1.208 RESID 22 (T): HA 4.879 4.879 4.516 0.363 RESID 22 (T): C 176.720 176.720 174.579 2.141 RESID 22 (T): CA 59.607 59.607 61.519 -1.912 RESID 22 (T): CB 71.138 71.138 70.810 0.328 RESID 22 (T): H 7.872 7.872 7.961 -0.089 RESID 23 (I): N 121.391 121.391 127.212 -5.821 RESID 23 (I): HA 3.611 3.611 3.799 -0.188 RESID 23 (I): CA 62.184 62.184 63.871 -1.687 RESID 23 (I): CB 34.272 34.272 37.490 -3.218 RESID 23 (I): H 8.581 8.581 9.023 -0.442 RESID 24 (E): HA 3.861 3.861 4.072 -0.211 RESID 24 (E): C 178.944 178.944 178.918 0.026 RESID 24 (E): CA 60.514 60.514 59.926 0.588 RESID 24 (E): CB 28.719 28.719 29.307 -0.588 RESID 25 (N): N 121.433 121.433 117.303 4.130 RESID 25 (N): HA 4.521 4.521 4.553 -0.032 RESID 25 (N): C 178.260 178.260 177.792 0.468 RESID 25 (N): CA 55.941 55.941 55.925 0.016 RESID 25 (N): CB 38.342 38.342 38.633 -0.291 RESID 25 (N): H 7.920 7.920 7.640 0.280 RESID 26 (V): N 122.450 122.450 120.235 2.215 RESID 26 (V): HA 3.360 3.360 3.471 -0.111 RESID 26 (V): C 177.758 177.758 177.583 0.175 RESID 26 (V): CA 67.678 67.678 66.752 0.926 RESID 26 (V): CB 30.844 30.844 31.684 -0.840 RESID 26 (V): H 8.129 8.129 7.759 0.370 RESID 27 (K): N 119.093 119.093 118.094 0.999 RESID 27 (K): HA 4.607 4.607 4.119 0.488 RESID 27 (K): C 180.552 180.552 178.582 1.970 RESID 27 (K): CA 59.233 59.233 59.138 0.095 RESID 27 (K): CB 33.744 33.744 31.892 1.852 RESID 27 (K): H 8.606 8.606 8.088 0.518 RESID 28 (A): N 123.538 123.538 122.327 1.211 RESID 28 (A): HA 4.141 4.141 4.032 0.109 RESID 28 (A): C 180.203 180.203 179.577 0.626 RESID 28 (A): CA 55.264 55.264 54.928 0.336 RESID 28 (A): CB 17.759 17.759 18.308 -0.549 RESID 28 (A): H 8.018 8.018 7.714 0.304 RESID 29 (K): N 120.634 120.634 118.596 2.038 RESID 29 (K): HA 4.169 4.169 4.090 0.079 RESID 29 (K): C 180.295 180.295 178.899 1.396 RESID 29 (K): CA 59.799 59.799 58.061 1.738 RESID 29 (K): CB 33.413 33.413 31.953 1.460 RESID 29 (K): H 7.970 7.970 7.716 0.254 RESID 30 (I): N 121.554 121.554 120.558 0.996 RESID 30 (I): HA 3.465 3.465 3.680 -0.215 RESID 30 (I): C 178.109 178.109 177.866 0.243 RESID 30 (I): CA 66.240 66.240 65.076 1.164 RESID 30 (I): CB 36.819 36.819 37.758 -0.939 RESID 30 (I): H 8.277 8.277 7.752 0.525 RESID 31 (Q): N 123.668 123.668 119.405 4.263 RESID 31 (Q): HA 3.805 3.805 4.204 -0.399 RESID 31 (Q): C 178.933 178.933 178.118 0.815 RESID 31 (Q): CA 60.057 60.057 58.742 1.315 RESID 31 (Q): CB 27.806 27.806 28.489 -0.683 RESID 31 (Q): H 8.533 8.533 7.859 0.674 RESID 32 (D): N 120.284 120.284 118.919 1.365 RESID 32 (D): HA 4.299 4.299 4.474 -0.175 RESID 32 (D): C 177.413 177.413 177.718 -0.305 RESID 32 (D): CA 57.518 57.518 56.567 0.951 RESID 32 (D): CB 41.119 41.119 40.987 0.132 RESID 32 (D): H 8.183 8.183 7.752 0.431 RESID 33 (K): N 115.735 115.735 119.508 -3.773 RESID 33 (K): HA 4.255 4.255 4.286 -0.031 RESID 33 (K): C 177.920 177.920 178.490 -0.570 RESID 33 (K): CA 58.388 58.388 57.878 0.510 RESID 33 (K): CB 34.010 34.010 32.650 1.360 RESID 33 (K): H 7.519 7.519 7.757 -0.238 RESID 34 (E): N 113.992 113.992 118.277 -4.285 RESID 34 (E): HA 4.545 4.545 4.295 0.250 RESID 34 (E): C 177.854 177.854 177.901 -0.047 RESID 34 (E): CA 55.330 55.330 56.642 -1.312 RESID 34 (E): CB 33.286 33.286 30.217 3.069 RESID 34 (E): H 8.664 8.664 7.898 0.766 RESID 35 (G): N 109.282 109.282 108.310 0.972 RESID 35 (G): C 173.957 173.957 173.950 0.007 RESID 35 (G): CA 45.960 45.960 45.127 0.833 RESID 35 (G): H 8.517 8.517 7.879 0.638 RESID 36 (I): N 120.580 120.580 122.433 -1.853 RESID 36 (I): HA 4.359 4.359 4.583 -0.225 RESID 36 (I): CA 57.857 57.857 57.116 0.741 RESID 36 (I): CB 40.555 40.555 39.716 0.839 RESID 36 (I): H 6.130 6.130 7.468 -1.338 RESID 37 (P): HA 4.605 4.605 4.870 -0.265 RESID 37 (P): CA 61.614 61.614 61.520 0.094 RESID 37 (P): CB 31.683 31.683 31.205 0.478 RESID 38 (P): HA 4.102 4.102 4.385 -0.283 RESID 38 (P): C 178.383 178.383 177.630 0.753 RESID 38 (P): CA 66.064 66.064 64.985 1.079 RESID 38 (P): CB 32.891 32.891 31.702 1.189 RESID 39 (D): N 113.741 113.741 116.745 -3.004 RESID 39 (D): HA 4.358 4.358 4.407 -0.049 RESID 39 (D): C 177.038 177.038 177.188 -0.150 RESID 39 (D): CA 55.686 55.686 56.464 -0.778 RESID 39 (D): CB 39.711 39.711 40.784 -1.073 RESID 39 (D): H 8.538 8.538 8.391 0.147 RESID 40 (Q): N 117.382 117.382 115.824 1.558 RESID 40 (Q): HA 4.436 4.436 4.352 0.084 RESID 40 (Q): C 175.221 175.221 175.713 -0.492 RESID 40 (Q): CA 55.517 55.517 56.420 -0.903 RESID 40 (Q): CB 30.278 30.278 29.741 0.537 RESID 40 (Q): H 7.799 7.799 7.729 0.070 RESID 41 (Q): N 117.867 117.867 117.066 0.801 RESID 41 (Q): HA 4.080 4.080 4.885 -0.805 RESID 41 (Q): C 175.508 175.508 175.129 0.379 RESID 41 (Q): CA 56.774 56.774 54.510 2.264 RESID 41 (Q): CB 30.787 30.787 29.987 0.800 RESID 41 (Q): H 7.453 7.453 7.807 -0.354 RESID 42 (R): N 124.860 124.860 124.618 0.242 RESID 42 (R): HA 4.464 4.464 4.692 -0.228 RESID 42 (R): C 174.052 174.052 174.322 -0.270 RESID 42 (R): CA 55.288 55.288 54.469 0.819 RESID 42 (R): CB 32.241 32.241 33.330 -1.089 RESID 42 (R): H 8.706 8.706 8.496 0.210 RESID 43 (L): N 125.126 125.126 126.900 -1.774 RESID 43 (L): HA 5.368 5.368 4.523 0.845 RESID 43 (L): C 175.602 175.602 175.533 0.069 RESID 43 (L): CA 53.272 53.272 54.507 -1.235 RESID 43 (L): CB 45.274 45.274 42.099 3.175 RESID 43 (L): H 8.926 8.926 8.800 0.126 RESID 44 (I): N 123.154 123.154 124.064 -0.910 RESID 44 (I): HA 5.112 5.112 4.900 0.212 RESID 44 (I): C 175.539 175.539 173.827 1.712 RESID 44 (I): CA 58.541 58.541 60.373 -1.832 RESID 44 (I): CB 41.357 41.357 42.220 -0.863 RESID 44 (I): H 9.229 9.229 8.416 0.813 RESID 45 (F): N 125.993 125.993 125.954 0.039 RESID 45 (F): HA 4.993 4.993 5.018 -0.025 RESID 45 (F): C 173.984 173.984 174.574 -0.590 RESID 45 (F): CA 57.392 57.392 56.651 0.740 RESID 45 (F): CB 44.079 44.079 42.826 1.253 RESID 45 (F): H 8.988 8.988 8.713 0.275 RESID 46 (A): N 131.754 131.754 129.278 2.476 RESID 46 (A): HA 3.676 3.676 3.797 -0.121 RESID 46 (A): C 177.431 177.431 177.240 0.191 RESID 46 (A): CA 52.448 52.448 53.129 -0.681 RESID 46 (A): CB 16.765 16.765 17.206 -0.441 RESID 46 (A): H 8.777 8.777 8.821 -0.044 RESID 47 (G): N 102.476 102.476 103.087 -0.611 RESID 47 (G): C 172.195 172.195 174.437 -2.242 RESID 47 (G): CA 46.215 46.215 44.852 1.363 RESID 47 (G): H 8.496 8.496 8.472 0.024 RESID 48 (K): N 118.026 118.026 122.712 -4.686 RESID 48 (K): HA 4.650 4.650 4.442 0.208 RESID 48 (K): C 174.462 174.462 175.327 -0.865 RESID 48 (K): CA 54.347 54.347 55.692 -1.345 RESID 48 (K): CB 35.224 35.224 33.556 1.668 RESID 48 (K): H 7.838 7.838 7.807 0.031 RESID 49 (Q): N 121.979 121.979 124.894 -2.915 RESID 49 (Q): HA 4.781 4.781 4.600 0.181 RESID 49 (Q): C 175.644 175.644 175.255 0.389 RESID 49 (Q): CA 54.761 54.761 55.302 -0.541 RESID 49 (Q): CB 30.450 30.450 29.917 0.533 RESID 49 (Q): H 8.794 8.794 8.646 0.148 RESID 50 (L): N 126.623 126.623 127.458 -0.835 RESID 50 (L): HA 3.995 3.995 3.705 0.290 RESID 50 (L): C 176.618 176.618 175.625 0.993 RESID 50 (L): CA 54.698 54.698 53.667 1.031 RESID 50 (L): CB 41.067 41.067 41.500 -0.433 RESID 50 (L): H 8.578 8.578 8.592 -0.014 RESID 51 (E): N 123.491 123.491 125.119 -1.628 RESID 51 (E): HA 4.498 4.498 4.370 0.128 RESID 51 (E): C 175.448 175.448 176.952 -1.504 RESID 51 (E): CA 55.734 55.734 55.683 0.051 RESID 51 (E): CB 32.008 32.008 31.646 0.362 RESID 51 (E): H 8.413 8.413 7.977 0.436 RESID 52 (D): N 120.516 120.516 126.823 -6.307 RESID 52 (D): HA 4.338 4.338 4.433 -0.095 RESID 52 (D): CA 56.735 56.735 58.285 -1.550 RESID 52 (D): CB 40.710 40.710 40.504 0.206 RESID 52 (D): H 8.177 8.177 8.808 -0.631 RESID 53 (G): C 174.769 174.769 175.093 -0.324 RESID 53 (G): CA 45.178 45.178 45.809 -0.631 RESID 54 (R): N 119.448 119.448 119.178 0.270 RESID 54 (R): HA 4.691 4.691 4.364 0.327 RESID 54 (R): C 175.346 175.346 175.479 -0.133 RESID 54 (R): CA 54.363 54.363 55.975 -1.612 RESID 54 (R): CB 32.727 32.727 31.059 1.668 RESID 54 (R): H 7.469 7.469 7.569 -0.100 RESID 55 (T): N 108.975 108.975 109.539 -0.564 RESID 55 (T): HA 5.214 5.214 4.638 0.576 RESID 55 (T): C 176.503 176.503 175.576 0.927 RESID 55 (T): CA 59.748 59.748 59.982 -0.234 RESID 55 (T): CB 72.442 72.442 71.544 0.898 RESID 55 (T): H 8.861 8.861 7.994 0.867 RESID 56 (L): N 117.898 117.898 121.043 -3.145 RESID 56 (L): HA 4.027 4.027 3.930 0.097 RESID 56 (L): C 180.695 180.695 179.254 1.441 RESID 56 (L): CA 58.627 58.627 58.425 0.202 RESID 56 (L): CB 40.250 40.250 41.732 -1.482 RESID 56 (L): H 8.210 8.210 8.581 -0.371 RESID 57 (S): N 113.360 113.360 113.807 -0.447 RESID 57 (S): HA 4.228 4.228 4.338 -0.110 RESID 57 (S): C 178.231 178.231 177.039 1.192 RESID 57 (S): CA 61.123 61.123 61.663 -0.540 RESID 57 (S): CB 62.379 62.379 62.470 -0.091 RESID 57 (S): H 8.346 8.346 8.110 0.236 RESID 58 (D): N 124.637 124.637 122.245 2.392 RESID 58 (D): HA 4.257 4.257 4.356 -0.099 RESID 58 (D): C 177.422 177.422 176.966 0.456 RESID 58 (D): CA 57.406 57.406 56.395 1.010 RESID 58 (D): CB 40.387 40.387 40.658 -0.271 RESID 58 (D): H 7.934 7.934 7.688 0.246 RESID 59 (Y): N 115.716 115.716 117.516 -1.800 RESID 59 (Y): HA 4.630 4.630 4.556 0.074 RESID 59 (Y): C 174.684 174.684 174.695 -0.011 RESID 59 (Y): CA 58.393 58.393 57.950 0.443 RESID 59 (Y): CB 40.033 40.033 38.400 1.633 RESID 59 (Y): H 7.251 7.251 7.614 -0.363 RESID 60 (N): N 115.950 115.950 114.263 1.687 RESID 60 (N): HA 4.335 4.335 4.324 0.011 RESID 60 (N): C 174.293 174.293 174.043 0.250 RESID 60 (N): CA 54.207 54.207 54.271 -0.064 RESID 60 (N): CB 37.415 37.415 37.235 0.180 RESID 60 (N): H 8.158 8.158 7.720 0.438 RESID 61 (I): N 119.182 119.182 118.603 0.579 RESID 61 (I): HA 3.345 3.345 3.735 -0.390 RESID 61 (I): C 174.354 174.354 174.384 -0.030 RESID 61 (I): CA 62.785 62.785 60.594 2.191 RESID 61 (I): CB 36.807 36.807 38.864 -2.058 RESID 61 (I): H 7.288 7.288 7.812 -0.524 RESID 62 (Q): N 125.061 125.061 123.478 1.583 RESID 62 (Q): HA 4.473 4.473 4.733 -0.260 RESID 62 (Q): C 175.499 175.499 174.790 0.709 RESID 62 (Q): CA 53.560 53.560 53.699 -0.139 RESID 62 (Q): CB 31.788 31.788 31.948 -0.160 RESID 62 (Q): H 7.639 7.639 8.140 -0.501 RESID 63 (K): N 120.334 120.334 120.354 -0.020 RESID 63 (K): HA 3.925 3.925 4.206 -0.281 RESID 63 (K): C 176.002 176.002 177.209 -1.207 RESID 63 (K): CA 58.170 58.170 57.315 0.855 RESID 63 (K): CB 32.554 32.554 32.378 0.176 RESID 63 (K): H 8.435 8.435 8.473 -0.038 RESID 64 (E): N 115.237 115.237 118.583 -3.346 RESID 64 (E): HA 3.320 3.320 4.132 -0.812 RESID 64 (E): C 175.195 175.195 176.443 -1.248 RESID 64 (E): CA 58.469 58.469 58.340 0.129 RESID 64 (E): CB 26.047 26.047 28.125 -2.078 RESID 64 (E): H 9.287 9.287 8.946 0.341 RESID 65 (S): N 115.316 115.316 116.404 -1.088 RESID 65 (S): HA 4.580 4.580 4.608 -0.028 RESID 65 (S): C 171.967 171.967 173.925 -1.958 RESID 65 (S): CA 61.101 61.101 59.983 1.118 RESID 65 (S): CB 64.915 64.915 63.878 1.037 RESID 65 (S): H 7.759 7.759 7.595 0.164 RESID 66 (T): N 117.579 117.579 120.801 -3.222 RESID 66 (T): HA 5.248 5.248 5.434 -0.186 RESID 66 (T): C 173.440 173.440 174.546 -1.106 RESID 66 (T): CA 62.453 62.453 62.006 0.447 RESID 66 (T): CB 70.381 70.381 69.243 1.138 RESID 66 (T): H 8.676 8.676 8.433 0.243 RESID 67 (L): N 127.831 127.831 124.432 3.399 RESID 67 (L): HA 4.984 4.984 5.132 -0.148 RESID 67 (L): C 175.134 175.134 175.769 -0.635 RESID 67 (L): CA 53.969 53.969 53.392 0.577 RESID 67 (L): CB 44.366 44.366 44.920 -0.554 RESID 67 (L): H 9.337 9.337 8.873 0.464 RESID 68 (H): N 119.168 119.168 121.240 -2.072 RESID 68 (H): HA 5.332 5.332 5.141 0.191 RESID 68 (H): CA 56.481 56.481 56.529 -0.048 RESID 68 (H): CB 32.569 32.569 30.538 2.031 RESID 68 (H): H 9.125 9.125 8.489 0.636 RESID 69 (L): N 124.015 124.015 125.758 -1.743 RESID 69 (L): HA 5.091 5.091 5.191 -0.100 RESID 69 (L): C 174.275 174.275 174.843 -0.568 RESID 69 (L): CA 53.534 53.534 52.959 0.576 RESID 69 (L): CB 44.574 44.574 43.943 0.631 RESID 69 (L): H 8.516 8.516 8.551 -0.035 RESID 70 (V): N 129.337 129.337 126.765 2.572 RESID 70 (V): HA 4.118 4.118 4.435 -0.317 RESID 70 (V): C 173.580 173.580 174.893 -1.313 RESID 70 (V): CA 61.357 61.357 60.961 0.396 RESID 70 (V): CB 34.702 34.702 33.221 1.481 RESID 70 (V): H 9.221 9.221 8.596 0.625 RESID 71 (L): N 126.166 126.166 127.888 -1.722 RESID 71 (L): HA 5.112 5.112 4.839 0.273 RESID 71 (L): C 177.924 177.924 177.148 0.776 RESID 71 (L): CA 53.799 53.799 55.350 -1.551 RESID 71 (L): CB 42.032 42.032 42.922 -0.890 RESID 71 (L): H 8.465 8.465 8.678 -0.213 RESID 72 (R): N 124.879 124.879 119.751 5.128 RESID 72 (R): HA 4.315 4.315 4.459 -0.144 RESID 72 (R): C 175.200 175.200 175.669 -0.469 RESID 72 (R): CA 56.108 56.108 55.914 0.194 RESID 72 (R): CB 31.412 31.412 31.928 -0.516 RESID 72 (R): H 8.975 8.975 8.441 0.534 RESID 73 (L): N 123.827 123.827 116.914 6.913 RESID 73 (L): HA 4.360 4.360 4.042 0.318 RESID 73 (L): C 177.545 177.545 177.820 -0.275 RESID 73 (L): CA 54.862 54.862 55.752 -0.890 RESID 73 (L): CB 42.349 42.349 39.385 2.964 RESID 73 (L): H 8.168 8.168 8.345 -0.177 RESID 74 (R): N 122.614 122.614 120.626 1.988 RESID 74 (R): HA 4.256 4.256 4.242 0.014 RESID 74 (R): C 176.848 176.848 177.634 -0.786 RESID 74 (R): CA 56.534 56.534 57.581 -1.047 RESID 74 (R): CB 30.710 30.710 30.107 0.603 RESID 74 (R): H 8.502 8.502 7.986 0.516 RESID 75 (G): N 111.362 111.362 105.467 5.895 RESID 75 (G): C 173.625 173.625 174.110 -0.485 RESID 75 (G): CA 45.276 45.276 44.502 0.774 RESID 75 (G): H 8.506 8.506 8.319 0.187 N HA C CA CB H RESID 2 (Q): 2.787 -0.303 0.473 0.181 -1.615 -0.091 RESID 3 (I): -1.596 -0.400 -0.964 0.296 0.505 0.305 RESID 4 (F): -1.754 0.772 0.066 -1.668 1.380 0.139 RESID 5 (V): -3.566 -0.005 -0.229 -1.081 0.795 0.502 RESID 6 (K): -1.121 0.069 0.871 0.655 0.310 0.210 RESID 7 (T): -1.642 0.339 1.376 -0.920 0.379 0.298 RESID 8 (L): -0.071 0.205 -0.384 -0.238 -0.647 0.853 RESID 9 (T): -2.727 0.227 -0.355 -1.699 -0.506 -0.132 RESID 10 (G): -2.705 ----- 0.765 1.309 ----- 0.051 RESID 11 (K): 1.585 -0.093 0.431 0.462 -0.134 -0.598 RESID 12 (T): 3.770 0.206 -0.312 0.443 -0.493 0.346 RESID 13 (I): 1.865 0.012 0.348 -0.500 0.763 0.720 RESID 14 (T): -2.716 -0.065 0.161 0.195 0.194 0.396 RESID 15 (L): -0.868 0.105 -0.664 0.314 3.158 0.724 RESID 16 (E): 1.131 -0.236 0.011 0.370 1.037 -0.393 RESID 17 (V): 0.879 -0.159 -0.910 -0.045 1.012 1.103 RESID 18 (E): -2.239 0.327 ----- -0.551 2.687 -0.119 RESID 19 (P): ----- -0.119 -2.826 -0.174 -0.056 ----- RESID 20 (S): -6.425 -0.134 0.418 0.679 0.971 -1.029 RESID 21 (D): 1.780 0.130 0.226 -0.282 -0.770 0.423 RESID 22 (T): -1.208 0.363 2.141 -1.912 0.328 -0.089 RESID 23 (I): -5.821 -0.188 ----- -1.687 -3.218 -0.442 RESID 24 (E): ----- -0.211 0.026 0.588 -0.588 ----- RESID 25 (N): 4.130 -0.032 0.468 0.016 -0.291 0.280 RESID 26 (V): 2.215 -0.111 0.175 0.926 -0.840 0.370 RESID 27 (K): 0.999 0.488 1.970 0.095 1.852 0.518 RESID 28 (A): 1.211 0.109 0.626 0.336 -0.549 0.304 RESID 29 (K): 2.038 0.079 1.396 1.738 1.460 0.254 RESID 30 (I): 0.996 -0.215 0.243 1.164 -0.939 0.525 RESID 31 (Q): 4.263 -0.399 0.815 1.315 -0.683 0.674 RESID 32 (D): 1.365 -0.175 -0.305 0.951 0.132 0.431 RESID 33 (K): -3.773 -0.031 -0.570 0.510 1.360 -0.238 RESID 34 (E): -4.285 0.250 -0.047 -1.312 3.069 0.766 RESID 35 (G): 0.972 ----- 0.007 0.833 ----- 0.638 RESID 36 (I): -1.853 -0.225 ----- 0.741 0.839 -1.338 RESID 37 (P): ----- -0.265 ----- 0.094 0.478 ----- RESID 38 (P): ----- -0.283 0.753 1.079 1.189 ----- RESID 39 (D): -3.004 -0.049 -0.150 -0.778 -1.073 0.147 RESID 40 (Q): 1.558 0.084 -0.492 -0.903 0.537 0.070 RESID 41 (Q): 0.801 -0.805 0.379 2.264 0.800 -0.354 RESID 42 (R): 0.242 -0.228 -0.270 0.819 -1.089 0.210 RESID 43 (L): -1.774 0.845 0.069 -1.235 3.175 0.126 RESID 44 (I): -0.910 0.212 1.712 -1.832 -0.863 0.813 RESID 45 (F): 0.039 -0.025 -0.590 0.740 1.253 0.275 RESID 46 (A): 2.476 -0.121 0.191 -0.681 -0.441 -0.044 RESID 47 (G): -0.611 ----- -2.242 1.363 ----- 0.024 RESID 48 (K): -4.686 0.208 -0.865 -1.345 1.668 0.031 RESID 49 (Q): -2.915 0.181 0.389 -0.541 0.533 0.148 RESID 50 (L): -0.835 0.290 0.993 1.031 -0.433 -0.014 RESID 51 (E): -1.628 0.128 -1.504 0.051 0.362 0.436 RESID 52 (D): -6.307 -0.095 ----- -1.550 0.206 -0.631 RESID 53 (G): ----- ----- -0.324 -0.631 ----- ----- RESID 54 (R): 0.270 0.327 -0.133 -1.612 1.668 -0.100 RESID 55 (T): -0.564 0.576 0.927 -0.234 0.898 0.867 RESID 56 (L): -3.145 0.097 1.441 0.202 -1.482 -0.371 RESID 57 (S): -0.447 -0.110 1.192 -0.540 -0.091 0.236 RESID 58 (D): 2.392 -0.099 0.456 1.010 -0.271 0.246 RESID 59 (Y): -1.800 0.074 -0.011 0.443 1.633 -0.363 RESID 60 (N): 1.687 0.011 0.250 -0.064 0.180 0.438 RESID 61 (I): 0.579 -0.390 -0.030 2.191 -2.058 -0.524 RESID 62 (Q): 1.583 -0.260 0.709 -0.139 -0.160 -0.501 RESID 63 (K): -0.020 -0.281 -1.207 0.855 0.176 -0.038 RESID 64 (E): -3.346 -0.812 -1.248 0.129 -2.078 0.341 RESID 65 (S): -1.088 -0.028 -1.958 1.118 1.037 0.164 RESID 66 (T): -3.222 -0.186 -1.106 0.447 1.138 0.243 RESID 67 (L): 3.399 -0.148 -0.635 0.577 -0.554 0.464 RESID 68 (H): -2.072 0.191 ----- -0.048 2.031 0.636 RESID 69 (L): -1.743 -0.100 -0.568 0.576 0.631 -0.035 RESID 70 (V): 2.572 -0.317 -1.313 0.396 1.481 0.625 RESID 71 (L): -1.722 0.273 0.776 -1.551 -0.890 -0.213 RESID 72 (R): 5.128 -0.144 -0.469 0.194 -0.516 0.534 RESID 73 (L): 6.913 0.318 -0.275 -0.890 2.964 -0.177 RESID 74 (R): 1.988 0.014 -0.786 -1.047 0.603 0.516 RESID 75 (G): 5.895 ----- -0.485 0.774 ----- 0.187 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 70 Average Difference: 0.262 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 80 Average Difference: -0.014 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 69 Average Difference: 0.052 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 75 Average Difference: -0.056 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 70 Average Difference: -0.340 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 70 Average Difference: -0.169 +/- 0.460 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 123.371 -3.306 RESID 1 (M): HA 4.646 4.646 4.523 0.123 RESID 1 (M): C 172.845 172.845 175.848 -3.003 RESID 1 (M): CA 54.639 54.639 54.201 0.438 RESID 1 (M): CB 35.102 35.102 33.238 1.864 RESID 1 (M): H 9.144 9.144 7.944 1.200 RESID 2 (Q): N 120.901 120.901 117.925 2.976 RESID 2 (Q): HA 5.363 5.363 5.503 -0.140 RESID 2 (Q): C 176.031 176.031 176.002 0.029 RESID 2 (Q): CA 54.298 54.298 54.991 -0.693 RESID 2 (Q): CB 30.846 30.846 30.609 0.237 RESID 2 (Q): H 8.374 8.374 8.564 -0.190 RESID 3 (I): N 114.155 114.155 115.808 -1.653 RESID 3 (I): HA 4.155 4.155 4.328 -0.173 RESID 3 (I): C 172.420 172.420 173.487 -1.067 RESID 3 (I): CA 59.485 59.485 59.615 -0.130 RESID 3 (I): CB 41.975 41.975 41.543 0.432 RESID 3 (I): H 8.304 8.304 7.894 0.410 RESID 4 (F): N 118.637 118.637 122.131 -3.494 RESID 4 (F): HA 5.491 5.491 4.953 0.538 RESID 4 (F): C 174.783 174.783 175.049 -0.266 RESID 4 (F): CA 55.216 55.216 56.550 -1.334 RESID 4 (F): CB 41.068 41.068 39.162 1.906 RESID 4 (F): H 8.591 8.591 8.440 0.151 RESID 5 (V): N 122.329 122.329 125.333 -3.004 RESID 5 (V): HA 4.687 4.687 4.323 0.364 RESID 5 (V): C 174.507 174.507 174.786 -0.279 RESID 5 (V): CA 60.687 60.687 62.052 -1.365 RESID 5 (V): CB 33.524 33.524 31.869 1.655 RESID 5 (V): H 9.353 9.353 9.075 0.278 RESID 6 (K): N 128.507 128.507 129.489 -0.982 RESID 6 (K): HA 5.447 5.447 5.129 0.318 RESID 6 (K): C 177.564 177.564 176.488 1.076 RESID 6 (K): CA 54.528 54.528 54.534 -0.006 RESID 6 (K): CB 35.446 35.446 35.305 0.141 RESID 6 (K): H 9.143 9.143 8.898 0.245 RESID 7 (T): N 115.899 115.899 117.863 -1.964 RESID 7 (T): HA 5.172 5.172 4.681 0.491 RESID 7 (T): C 177.067 177.067 176.881 0.186 RESID 7 (T): CA 60.535 60.535 61.867 -1.332 RESID 7 (T): CB 70.474 70.474 69.697 0.777 RESID 7 (T): H 8.903 8.903 8.721 0.182 RESID 8 (L): N 119.810 119.810 122.775 -2.965 RESID 8 (L): HA 4.417 4.417 4.213 0.204 RESID 8 (L): C 178.319 178.319 178.480 -0.161 RESID 8 (L): CA 56.884 56.884 57.445 -0.561 RESID 8 (L): CB 40.955 40.955 40.968 -0.013 RESID 8 (L): H 9.348 9.348 8.585 0.763 RESID 9 (T): N 104.851 104.851 106.400 -1.549 RESID 9 (T): HA 4.463 4.463 4.270 0.193 RESID 9 (T): C 175.508 175.508 175.880 -0.372 RESID 9 (T): CA 61.082 61.082 62.291 -1.209 RESID 9 (T): CB 68.889 68.889 69.106 -0.217 RESID 9 (T): H 7.634 7.634 7.846 -0.212 RESID 10 (G): N 108.799 108.799 110.974 -2.175 RESID 10 (G): C 174.073 174.073 173.308 0.765 RESID 10 (G): CA 45.887 45.887 44.657 1.230 RESID 10 (G): H 7.672 7.672 7.803 -0.131 RESID 11 (K): N 123.011 123.011 121.420 1.591 RESID 11 (K): HA 4.387 4.387 4.561 -0.174 RESID 11 (K): C 175.797 175.797 175.253 0.544 RESID 11 (K): CA 56.519 56.519 55.159 1.360 RESID 11 (K): CB 33.470 33.470 34.177 -0.707 RESID 11 (K): H 7.483 7.483 7.717 -0.234 RESID 12 (T): N 121.542 121.542 118.791 2.751 RESID 12 (T): HA 5.022 5.022 4.393 0.629 RESID 12 (T): C 173.927 173.927 173.967 -0.040 RESID 12 (T): CA 62.410 62.410 61.730 0.680 RESID 12 (T): CB 69.978 69.978 70.422 -0.444 RESID 12 (T): H 8.701 8.701 8.390 0.311 RESID 13 (I): N 129.326 129.326 128.866 0.460 RESID 13 (I): HA 4.410 4.410 4.399 0.011 RESID 13 (I): C 175.089 175.089 174.694 0.395 RESID 13 (I): CA 60.205 60.205 60.276 -0.071 RESID 13 (I): CB 40.989 40.989 40.327 0.662 RESID 13 (I): H 9.673 9.673 8.618 1.055 RESID 14 (T): N 122.917 122.917 125.267 -2.350 RESID 14 (T): HA 4.902 4.902 4.934 -0.032 RESID 14 (T): C 173.735 173.735 173.596 0.139 RESID 14 (T): CA 62.295 62.295 62.475 -0.180 RESID 14 (T): CB 69.562 69.562 69.213 0.349 RESID 14 (T): H 8.788 8.788 8.526 0.262 RESID 15 (L): N 125.286 125.286 125.489 -0.203 RESID 15 (L): HA 4.761 4.761 4.693 0.068 RESID 15 (L): C 174.822 174.822 175.717 -0.895 RESID 15 (L): CA 52.774 52.774 52.607 0.167 RESID 15 (L): CB 46.774 46.774 43.958 2.816 RESID 15 (L): H 8.738 8.738 8.262 0.476 RESID 16 (E): N 122.011 122.011 120.344 1.667 RESID 16 (E): HA 4.874 4.874 5.221 -0.347 RESID 16 (E): C 175.895 175.895 175.627 0.268 RESID 16 (E): CA 55.463 55.463 55.404 0.059 RESID 16 (E): CB 30.423 30.423 29.705 0.718 RESID 16 (E): H 8.193 8.193 8.538 -0.345 RESID 17 (V): N 116.809 116.809 115.166 1.643 RESID 17 (V): HA 4.723 4.723 4.832 -0.109 RESID 17 (V): C 173.790 173.790 174.409 -0.619 RESID 17 (V): CA 58.699 58.699 58.714 -0.015 RESID 17 (V): CB 36.531 36.531 35.651 0.880 RESID 17 (V): H 8.812 8.812 8.080 0.732 RESID 18 (E): N 118.350 118.350 119.424 -1.074 RESID 18 (E): HA 4.936 4.936 4.565 0.371 RESID 18 (E): CA 53.469 53.469 53.462 0.007 RESID 18 (E): CB 31.329 31.329 28.960 2.369 RESID 18 (E): H 8.549 8.549 8.071 0.478 RESID 19 (P): HA 4.083 4.083 4.232 -0.149 RESID 19 (P): C 175.250 175.250 177.446 -2.196 RESID 19 (P): CA 65.476 65.476 65.220 0.256 RESID 19 (P): CB 31.840 31.840 31.575 0.265 RESID 20 (S): N 103.757 103.757 109.025 -5.268 RESID 20 (S): HA 4.342 4.342 4.366 -0.024 RESID 20 (S): C 174.574 174.574 174.711 -0.137 RESID 20 (S): CA 57.351 57.351 56.916 0.435 RESID 20 (S): CB 63.368 63.368 62.883 0.485 RESID 20 (S): H 7.071 7.071 8.074 -1.003 RESID 21 (D): N 123.881 123.881 121.505 2.376 RESID 21 (D): HA 4.643 4.643 4.505 0.138 RESID 21 (D): C 176.320 176.320 176.272 0.048 RESID 21 (D): CA 55.976 55.976 56.300 -0.324 RESID 21 (D): CB 40.935 40.935 42.103 -1.168 RESID 21 (D): H 8.019 8.019 7.636 0.383 RESID 22 (T): N 109.189 109.189 110.898 -1.709 RESID 22 (T): HA 4.879 4.879 4.461 0.418 RESID 22 (T): C 176.720 176.720 174.647 2.073 RESID 22 (T): CA 59.607 59.607 61.574 -1.967 RESID 22 (T): CB 71.138 71.138 69.846 1.292 RESID 22 (T): H 7.872 7.872 7.940 -0.068 RESID 23 (I): N 121.391 121.391 126.678 -5.287 RESID 23 (I): HA 3.611 3.611 3.822 -0.211 RESID 23 (I): CA 62.184 62.184 63.848 -1.664 RESID 23 (I): CB 34.272 34.272 37.466 -3.194 RESID 23 (I): H 8.581 8.581 9.046 -0.465 RESID 24 (E): HA 3.861 3.861 3.937 -0.076 RESID 24 (E): C 178.944 178.944 178.896 0.048 RESID 24 (E): CA 60.514 60.514 59.710 0.804 RESID 24 (E): CB 28.719 28.719 29.413 -0.694 RESID 25 (N): N 121.433 121.433 117.874 3.559 RESID 25 (N): HA 4.521 4.521 4.575 -0.054 RESID 25 (N): C 178.260 178.260 177.818 0.442 RESID 25 (N): CA 55.941 55.941 55.956 -0.015 RESID 25 (N): CB 38.342 38.342 38.946 -0.604 RESID 25 (N): H 7.920 7.920 7.559 0.361 RESID 26 (V): N 122.450 122.450 120.522 1.928 RESID 26 (V): HA 3.360 3.360 3.506 -0.146 RESID 26 (V): C 177.758 177.758 177.662 0.096 RESID 26 (V): CA 67.678 67.678 66.599 1.079 RESID 26 (V): CB 30.844 30.844 31.685 -0.841 RESID 26 (V): H 8.129 8.129 7.808 0.321 RESID 27 (K): N 119.093 119.093 118.163 0.930 RESID 27 (K): HA 4.607 4.607 4.137 0.470 RESID 27 (K): C 180.552 180.552 178.512 2.040 RESID 27 (K): CA 59.233 59.233 59.111 0.122 RESID 27 (K): CB 33.744 33.744 31.918 1.826 RESID 27 (K): H 8.606 8.606 8.085 0.521 RESID 28 (A): N 123.538 123.538 122.859 0.679 RESID 28 (A): HA 4.141 4.141 3.991 0.150 RESID 28 (A): C 180.203 180.203 179.677 0.526 RESID 28 (A): CA 55.264 55.264 55.140 0.124 RESID 28 (A): CB 17.759 17.759 18.322 -0.563 RESID 28 (A): H 8.018 8.018 7.677 0.341 RESID 29 (K): N 120.634 120.634 118.198 2.436 RESID 29 (K): HA 4.169 4.169 4.068 0.101 RESID 29 (K): C 180.295 180.295 178.944 1.351 RESID 29 (K): CA 59.799 59.799 58.069 1.730 RESID 29 (K): CB 33.413 33.413 31.926 1.487 RESID 29 (K): H 7.970 7.970 7.700 0.270 RESID 30 (I): N 121.554 121.554 120.388 1.166 RESID 30 (I): HA 3.465 3.465 3.689 -0.224 RESID 30 (I): C 178.109 178.109 177.438 0.671 RESID 30 (I): CA 66.240 66.240 65.144 1.096 RESID 30 (I): CB 36.819 36.819 37.602 -0.783 RESID 30 (I): H 8.277 8.277 7.695 0.582 RESID 31 (Q): N 123.668 123.668 119.230 4.438 RESID 31 (Q): HA 3.805 3.805 4.172 -0.367 RESID 31 (Q): C 178.933 178.933 178.265 0.668 RESID 31 (Q): CA 60.057 60.057 58.768 1.289 RESID 31 (Q): CB 27.806 27.806 28.480 -0.674 RESID 31 (Q): H 8.533 8.533 7.824 0.709 RESID 32 (D): N 120.284 120.284 119.154 1.130 RESID 32 (D): HA 4.299 4.299 4.461 -0.162 RESID 32 (D): C 177.413 177.413 177.627 -0.214 RESID 32 (D): CA 57.518 57.518 56.644 0.874 RESID 32 (D): CB 41.119 41.119 40.956 0.163 RESID 32 (D): H 8.183 8.183 7.831 0.352 RESID 33 (K): N 115.735 115.735 119.328 -3.593 RESID 33 (K): HA 4.255 4.255 4.338 -0.083 RESID 33 (K): C 177.920 177.920 178.437 -0.517 RESID 33 (K): CA 58.388 58.388 57.758 0.630 RESID 33 (K): CB 34.010 34.010 32.805 1.205 RESID 33 (K): H 7.519 7.519 7.644 -0.125 RESID 34 (E): N 113.992 113.992 118.268 -4.276 RESID 34 (E): HA 4.545 4.545 4.314 0.231 RESID 34 (E): C 177.854 177.854 177.886 -0.032 RESID 34 (E): CA 55.330 55.330 56.682 -1.352 RESID 34 (E): CB 33.286 33.286 30.319 2.967 RESID 34 (E): H 8.664 8.664 8.000 0.664 RESID 35 (G): N 109.282 109.282 108.473 0.809 RESID 35 (G): C 173.957 173.957 174.001 -0.044 RESID 35 (G): CA 45.960 45.960 45.149 0.811 RESID 35 (G): H 8.517 8.517 7.886 0.631 RESID 36 (I): N 120.580 120.580 122.651 -2.071 RESID 36 (I): HA 4.359 4.359 4.557 -0.198 RESID 36 (I): CA 57.857 57.857 57.014 0.843 RESID 36 (I): CB 40.555 40.555 39.096 1.459 RESID 36 (I): H 6.130 6.130 7.501 -1.371 RESID 37 (P): HA 4.605 4.605 4.892 -0.287 RESID 37 (P): CA 61.614 61.614 61.369 0.245 RESID 37 (P): CB 31.683 31.683 31.242 0.441 RESID 38 (P): HA 4.102 4.102 4.354 -0.252 RESID 38 (P): C 178.383 178.383 177.275 1.108 RESID 38 (P): CA 66.064 66.064 65.313 0.751 RESID 38 (P): CB 32.891 32.891 32.060 0.831 RESID 39 (D): N 113.741 113.741 116.048 -2.307 RESID 39 (D): HA 4.358 4.358 4.509 -0.151 RESID 39 (D): C 177.038 177.038 177.635 -0.597 RESID 39 (D): CA 55.686 55.686 56.253 -0.567 RESID 39 (D): CB 39.711 39.711 40.937 -1.226 RESID 39 (D): H 8.538 8.538 8.352 0.186 RESID 40 (Q): N 117.382 117.382 116.553 0.829 RESID 40 (Q): HA 4.436 4.436 4.419 0.017 RESID 40 (Q): C 175.221 175.221 175.724 -0.503 RESID 40 (Q): CA 55.517 55.517 56.262 -0.745 RESID 40 (Q): CB 30.278 30.278 30.159 0.119 RESID 40 (Q): H 7.799 7.799 7.829 -0.030 RESID 41 (Q): N 117.867 117.867 118.052 -0.185 RESID 41 (Q): HA 4.080 4.080 4.875 -0.795 RESID 41 (Q): C 175.508 175.508 175.308 0.200 RESID 41 (Q): CA 56.774 56.774 54.638 2.136 RESID 41 (Q): CB 30.787 30.787 29.779 1.008 RESID 41 (Q): H 7.453 7.453 7.870 -0.417 RESID 42 (R): N 124.860 124.860 124.407 0.453 RESID 42 (R): HA 4.464 4.464 4.689 -0.225 RESID 42 (R): C 174.052 174.052 174.327 -0.275 RESID 42 (R): CA 55.288 55.288 54.547 0.741 RESID 42 (R): CB 32.241 32.241 33.393 -1.152 RESID 42 (R): H 8.706 8.706 8.357 0.349 RESID 43 (L): N 125.126 125.126 126.879 -1.753 RESID 43 (L): HA 5.368 5.368 4.599 0.769 RESID 43 (L): C 175.602 175.602 175.690 -0.088 RESID 43 (L): CA 53.272 53.272 54.455 -1.183 RESID 43 (L): CB 45.274 45.274 42.283 2.991 RESID 43 (L): H 8.926 8.926 8.813 0.113 RESID 44 (I): N 123.154 123.154 124.243 -1.089 RESID 44 (I): HA 5.112 5.112 4.814 0.298 RESID 44 (I): C 175.539 175.539 173.790 1.749 RESID 44 (I): CA 58.541 58.541 60.709 -2.168 RESID 44 (I): CB 41.357 41.357 41.771 -0.414 RESID 44 (I): H 9.229 9.229 8.564 0.665 RESID 45 (F): N 125.993 125.993 127.242 -1.249 RESID 45 (F): HA 4.993 4.993 5.059 -0.066 RESID 45 (F): C 173.984 173.984 174.672 -0.688 RESID 45 (F): CA 57.392 57.392 56.327 1.065 RESID 45 (F): CB 44.079 44.079 42.727 1.352 RESID 45 (F): H 8.988 8.988 8.743 0.245 RESID 46 (A): N 131.754 131.754 129.578 2.176 RESID 46 (A): HA 3.676 3.676 3.761 -0.085 RESID 46 (A): C 177.431 177.431 176.850 0.581 RESID 46 (A): CA 52.448 52.448 52.671 -0.223 RESID 46 (A): CB 16.765 16.765 17.052 -0.287 RESID 46 (A): H 8.777 8.777 8.729 0.048 RESID 47 (G): N 102.476 102.476 102.497 -0.021 RESID 47 (G): C 172.195 172.195 173.953 -1.758 RESID 47 (G): CA 46.215 46.215 44.757 1.458 RESID 47 (G): H 8.496 8.496 8.305 0.191 RESID 48 (K): N 118.026 118.026 122.761 -4.735 RESID 48 (K): HA 4.650 4.650 4.458 0.192 RESID 48 (K): C 174.462 174.462 175.187 -0.725 RESID 48 (K): CA 54.347 54.347 55.240 -0.893 RESID 48 (K): CB 35.224 35.224 33.560 1.664 RESID 48 (K): H 7.838 7.838 7.773 0.065 RESID 49 (Q): N 121.979 121.979 125.384 -3.405 RESID 49 (Q): HA 4.781 4.781 4.485 0.296 RESID 49 (Q): C 175.644 175.644 175.088 0.556 RESID 49 (Q): CA 54.761 54.761 55.558 -0.797 RESID 49 (Q): CB 30.450 30.450 29.755 0.695 RESID 49 (Q): H 8.794 8.794 8.667 0.127 RESID 50 (L): N 126.623 126.623 127.355 -0.732 RESID 50 (L): HA 3.995 3.995 3.974 0.021 RESID 50 (L): C 176.618 176.618 175.842 0.776 RESID 50 (L): CA 54.698 54.698 53.731 0.967 RESID 50 (L): CB 41.067 41.067 41.995 -0.928 RESID 50 (L): H 8.578 8.578 8.435 0.143 RESID 51 (E): N 123.491 123.491 124.586 -1.095 RESID 51 (E): HA 4.498 4.498 4.367 0.131 RESID 51 (E): C 175.448 175.448 176.820 -1.372 RESID 51 (E): CA 55.734 55.734 55.718 0.016 RESID 51 (E): CB 32.008 32.008 31.912 0.096 RESID 51 (E): H 8.413 8.413 9.051 -0.638 RESID 52 (D): N 120.516 120.516 126.353 -5.837 RESID 52 (D): HA 4.338 4.338 4.481 -0.143 RESID 52 (D): CA 56.735 56.735 58.298 -1.563 RESID 52 (D): CB 40.710 40.710 40.534 0.176 RESID 52 (D): H 8.177 8.177 8.796 -0.619 RESID 53 (G): C 174.769 174.769 174.963 -0.194 RESID 53 (G): CA 45.178 45.178 45.642 -0.464 RESID 54 (R): N 119.448 119.448 119.259 0.189 RESID 54 (R): HA 4.691 4.691 4.363 0.328 RESID 54 (R): C 175.346 175.346 175.391 -0.045 RESID 54 (R): CA 54.363 54.363 55.935 -1.572 RESID 54 (R): CB 32.727 32.727 31.095 1.632 RESID 54 (R): H 7.469 7.469 7.555 -0.086 RESID 55 (T): N 108.975 108.975 109.685 -0.710 RESID 55 (T): HA 5.214 5.214 4.645 0.569 RESID 55 (T): C 176.503 176.503 175.799 0.704 RESID 55 (T): CA 59.748 59.748 59.512 0.236 RESID 55 (T): CB 72.442 72.442 71.588 0.854 RESID 55 (T): H 8.861 8.861 7.913 0.948 RESID 56 (L): N 117.898 117.898 121.364 -3.466 RESID 56 (L): HA 4.027 4.027 3.940 0.087 RESID 56 (L): C 180.695 180.695 178.892 1.803 RESID 56 (L): CA 58.627 58.627 58.475 0.152 RESID 56 (L): CB 40.250 40.250 41.831 -1.581 RESID 56 (L): H 8.210 8.210 8.738 -0.528 RESID 57 (S): N 113.360 113.360 112.880 0.480 RESID 57 (S): HA 4.228 4.228 4.277 -0.049 RESID 57 (S): C 178.231 178.231 176.125 2.106 RESID 57 (S): CA 61.123 61.123 60.880 0.242 RESID 57 (S): CB 62.379 62.379 62.975 -0.596 RESID 57 (S): H 8.346 8.346 8.223 0.123 RESID 58 (D): N 124.637 124.637 121.316 3.321 RESID 58 (D): HA 4.257 4.257 4.333 -0.076 RESID 58 (D): C 177.422 177.422 177.101 0.321 RESID 58 (D): CA 57.406 57.406 56.239 1.167 RESID 58 (D): CB 40.387 40.387 40.821 -0.434 RESID 58 (D): H 7.934 7.934 7.628 0.306 RESID 59 (Y): N 115.716 115.716 117.739 -2.023 RESID 59 (Y): HA 4.630 4.630 4.587 0.043 RESID 59 (Y): C 174.684 174.684 174.865 -0.181 RESID 59 (Y): CA 58.393 58.393 57.692 0.701 RESID 59 (Y): CB 40.033 40.033 38.341 1.692 RESID 59 (Y): H 7.251 7.251 7.529 -0.278 RESID 60 (N): N 115.950 115.950 113.677 2.273 RESID 60 (N): HA 4.335 4.335 4.327 0.008 RESID 60 (N): C 174.293 174.293 174.260 0.033 RESID 60 (N): CA 54.207 54.207 54.463 -0.256 RESID 60 (N): CB 37.415 37.415 37.523 -0.108 RESID 60 (N): H 8.158 8.158 7.681 0.477 RESID 61 (I): N 119.182 119.182 119.697 -0.515 RESID 61 (I): HA 3.345 3.345 3.588 -0.243 RESID 61 (I): C 174.354 174.354 174.690 -0.336 RESID 61 (I): CA 62.785 62.785 61.471 1.314 RESID 61 (I): CB 36.807 36.807 37.863 -1.056 RESID 61 (I): H 7.288 7.288 7.736 -0.448 RESID 62 (Q): N 125.061 125.061 125.209 -0.148 RESID 62 (Q): HA 4.473 4.473 4.667 -0.194 RESID 62 (Q): C 175.499 175.499 174.310 1.189 RESID 62 (Q): CA 53.560 53.560 53.439 0.121 RESID 62 (Q): CB 31.788 31.788 31.267 0.521 RESID 62 (Q): H 7.639 7.639 8.244 -0.605 RESID 63 (K): N 120.334 120.334 118.383 1.951 RESID 63 (K): HA 3.925 3.925 4.213 -0.288 RESID 63 (K): C 176.002 176.002 177.289 -1.287 RESID 63 (K): CA 58.170 58.170 57.809 0.361 RESID 63 (K): CB 32.554 32.554 32.377 0.177 RESID 63 (K): H 8.435 8.435 8.469 -0.034 RESID 64 (E): N 115.237 115.237 118.681 -3.444 RESID 64 (E): HA 3.320 3.320 3.921 -0.601 RESID 64 (E): C 175.195 175.195 176.452 -1.257 RESID 64 (E): CA 58.469 58.469 58.207 0.262 RESID 64 (E): CB 26.047 26.047 28.210 -2.163 RESID 64 (E): H 9.287 9.287 8.949 0.338 RESID 65 (S): N 115.316 115.316 116.131 -0.815 RESID 65 (S): HA 4.580 4.580 4.591 -0.011 RESID 65 (S): C 171.967 171.967 174.440 -2.473 RESID 65 (S): CA 61.101 61.101 59.649 1.452 RESID 65 (S): CB 64.915 64.915 63.638 1.278 RESID 65 (S): H 7.759 7.759 7.567 0.192 RESID 66 (T): N 117.579 117.579 121.523 -3.944 RESID 66 (T): HA 5.248 5.248 5.429 -0.181 RESID 66 (T): C 173.440 173.440 174.701 -1.261 RESID 66 (T): CA 62.453 62.453 62.217 0.236 RESID 66 (T): CB 70.381 70.381 69.311 1.069 RESID 66 (T): H 8.676 8.676 8.447 0.229 RESID 67 (L): N 127.831 127.831 122.524 5.307 RESID 67 (L): HA 4.984 4.984 5.341 -0.357 RESID 67 (L): C 175.134 175.134 175.605 -0.471 RESID 67 (L): CA 53.969 53.969 52.732 1.237 RESID 67 (L): CB 44.366 44.366 45.002 -0.636 RESID 67 (L): H 9.337 9.337 8.981 0.356 RESID 68 (H): N 119.168 119.168 117.294 1.874 RESID 68 (H): HA 5.332 5.332 5.685 -0.353 RESID 68 (H): CA 56.481 56.481 54.779 1.702 RESID 68 (H): CB 32.569 32.569 33.122 -0.553 RESID 68 (H): H 9.125 9.125 8.837 0.288 RESID 69 (L): N 124.015 124.015 123.905 0.110 RESID 69 (L): HA 5.091 5.091 5.220 -0.129 RESID 69 (L): C 174.275 174.275 174.444 -0.169 RESID 69 (L): CA 53.534 53.534 52.973 0.561 RESID 69 (L): CB 44.574 44.574 44.801 -0.227 RESID 69 (L): H 8.516 8.516 8.692 -0.176 RESID 70 (V): N 129.337 129.337 127.032 2.305 RESID 70 (V): HA 4.118 4.118 4.397 -0.279 RESID 70 (V): C 173.580 173.580 175.167 -1.587 RESID 70 (V): CA 61.357 61.357 60.867 0.490 RESID 70 (V): CB 34.702 34.702 31.756 2.946 RESID 70 (V): H 9.221 9.221 8.772 0.449 RESID 71 (L): N 126.166 126.166 128.377 -2.211 RESID 71 (L): HA 5.112 5.112 4.659 0.453 RESID 71 (L): C 177.924 177.924 176.859 1.065 RESID 71 (L): CA 53.799 53.799 55.718 -1.919 RESID 71 (L): CB 42.032 42.032 42.463 -0.431 RESID 71 (L): H 8.465 8.465 8.634 -0.169 RESID 72 (R): N 124.879 124.879 119.919 4.960 RESID 72 (R): HA 4.315 4.315 4.477 -0.162 RESID 72 (R): C 175.200 175.200 175.550 -0.350 RESID 72 (R): CA 56.108 56.108 55.872 0.236 RESID 72 (R): CB 31.412 31.412 31.907 -0.495 RESID 72 (R): H 8.975 8.975 8.391 0.584 RESID 73 (L): N 123.827 123.827 115.688 8.139 RESID 73 (L): HA 4.360 4.360 4.058 0.302 RESID 73 (L): C 177.545 177.545 177.953 -0.408 RESID 73 (L): CA 54.862 54.862 55.816 -0.954 RESID 73 (L): CB 42.349 42.349 39.180 3.169 RESID 73 (L): H 8.168 8.168 8.456 -0.288 RESID 74 (R): N 122.614 122.614 119.608 3.006 RESID 74 (R): HA 4.256 4.256 4.267 -0.011 RESID 74 (R): C 176.848 176.848 177.002 -0.154 RESID 74 (R): CA 56.534 56.534 56.949 -0.415 RESID 74 (R): CB 30.710 30.710 30.429 0.281 RESID 74 (R): H 8.502 8.502 8.252 0.250 RESID 75 (G): N 111.362 111.362 104.928 6.434 RESID 75 (G): C 173.625 173.625 174.105 -0.480 RESID 75 (G): CA 45.276 45.276 44.060 1.216 RESID 75 (G): H 8.506 8.506 7.752 0.754 N HA C CA CB H RESID 2 (Q): 2.976 -0.140 0.029 -0.693 0.237 -0.190 RESID 3 (I): -1.653 -0.173 -1.067 -0.130 0.432 0.410 RESID 4 (F): -3.494 0.538 -0.266 -1.334 1.906 0.151 RESID 5 (V): -3.004 0.364 -0.279 -1.365 1.655 0.278 RESID 6 (K): -0.982 0.318 1.076 -0.006 0.141 0.245 RESID 7 (T): -1.964 0.491 0.186 -1.332 0.777 0.182 RESID 8 (L): -2.965 0.204 -0.161 -0.561 -0.013 0.763 RESID 9 (T): -1.549 0.193 -0.372 -1.209 -0.217 -0.212 RESID 10 (G): -2.175 ----- 0.765 1.230 ----- -0.131 RESID 11 (K): 1.591 -0.174 0.544 1.360 -0.707 -0.234 RESID 12 (T): 2.751 0.629 -0.040 0.680 -0.444 0.311 RESID 13 (I): 0.460 0.011 0.395 -0.071 0.662 1.055 RESID 14 (T): -2.350 -0.032 0.139 -0.180 0.349 0.262 RESID 15 (L): -0.203 0.068 -0.895 0.167 2.816 0.476 RESID 16 (E): 1.667 -0.347 0.268 0.059 0.718 -0.345 RESID 17 (V): 1.643 -0.109 -0.619 -0.015 0.880 0.732 RESID 18 (E): -1.074 0.371 ----- 0.007 2.369 0.478 RESID 19 (P): ----- -0.149 -2.196 0.256 0.265 ----- RESID 20 (S): -5.268 -0.024 -0.137 0.435 0.485 -1.003 RESID 21 (D): 2.376 0.138 0.048 -0.324 -1.168 0.383 RESID 22 (T): -1.709 0.418 2.073 -1.967 1.292 -0.068 RESID 23 (I): -5.287 -0.211 ----- -1.664 -3.194 -0.465 RESID 24 (E): ----- -0.076 0.048 0.804 -0.694 ----- RESID 25 (N): 3.559 -0.054 0.442 -0.015 -0.604 0.361 RESID 26 (V): 1.928 -0.146 0.096 1.079 -0.841 0.321 RESID 27 (K): 0.930 0.470 2.040 0.122 1.826 0.521 RESID 28 (A): 0.679 0.150 0.526 0.124 -0.563 0.341 RESID 29 (K): 2.436 0.101 1.351 1.730 1.487 0.270 RESID 30 (I): 1.166 -0.224 0.671 1.096 -0.783 0.582 RESID 31 (Q): 4.438 -0.367 0.668 1.289 -0.674 0.709 RESID 32 (D): 1.130 -0.162 -0.214 0.874 0.163 0.352 RESID 33 (K): -3.593 -0.083 -0.517 0.630 1.205 -0.125 RESID 34 (E): -4.276 0.231 -0.032 -1.352 2.967 0.664 RESID 35 (G): 0.809 ----- -0.044 0.811 ----- 0.631 RESID 36 (I): -2.071 -0.198 ----- 0.843 1.459 -1.371 RESID 37 (P): ----- -0.287 ----- 0.245 0.441 ----- RESID 38 (P): ----- -0.252 1.108 0.751 0.831 ----- RESID 39 (D): -2.307 -0.151 -0.597 -0.567 -1.226 0.186 RESID 40 (Q): 0.829 0.017 -0.503 -0.745 0.119 -0.030 RESID 41 (Q): -0.185 -0.795 0.200 2.136 1.008 -0.417 RESID 42 (R): 0.453 -0.225 -0.275 0.741 -1.152 0.349 RESID 43 (L): -1.753 0.769 -0.088 -1.183 2.991 0.113 RESID 44 (I): -1.089 0.298 1.749 -2.168 -0.414 0.665 RESID 45 (F): -1.249 -0.066 -0.688 1.065 1.352 0.245 RESID 46 (A): 2.176 -0.085 0.581 -0.223 -0.287 0.048 RESID 47 (G): -0.021 ----- -1.758 1.458 ----- 0.191 RESID 48 (K): -4.735 0.192 -0.725 -0.893 1.664 0.065 RESID 49 (Q): -3.405 0.296 0.556 -0.797 0.695 0.127 RESID 50 (L): -0.732 0.021 0.776 0.967 -0.928 0.143 RESID 51 (E): -1.095 0.131 -1.372 0.016 0.096 -0.638 RESID 52 (D): -5.837 -0.143 ----- -1.563 0.176 -0.619 RESID 53 (G): ----- ----- -0.194 -0.464 ----- ----- RESID 54 (R): 0.189 0.328 -0.045 -1.572 1.632 -0.086 RESID 55 (T): -0.710 0.569 0.704 0.236 0.854 0.948 RESID 56 (L): -3.466 0.087 1.803 0.152 -1.581 -0.528 RESID 57 (S): 0.480 -0.049 2.106 0.242 -0.596 0.123 RESID 58 (D): 3.321 -0.076 0.321 1.167 -0.434 0.306 RESID 59 (Y): -2.023 0.043 -0.181 0.701 1.692 -0.278 RESID 60 (N): 2.273 0.008 0.033 -0.256 -0.108 0.477 RESID 61 (I): -0.515 -0.243 -0.336 1.314 -1.056 -0.448 RESID 62 (Q): -0.148 -0.194 1.189 0.121 0.521 -0.605 RESID 63 (K): 1.951 -0.288 -1.287 0.361 0.177 -0.034 RESID 64 (E): -3.444 -0.601 -1.257 0.262 -2.163 0.338 RESID 65 (S): -0.815 -0.011 -2.473 1.452 1.278 0.192 RESID 66 (T): -3.944 -0.181 -1.261 0.236 1.069 0.229 RESID 67 (L): 5.307 -0.357 -0.471 1.237 -0.636 0.356 RESID 68 (H): 1.874 -0.353 ----- 1.702 -0.553 0.288 RESID 69 (L): 0.110 -0.129 -0.169 0.561 -0.227 -0.176 RESID 70 (V): 2.305 -0.279 -1.587 0.490 2.946 0.449 RESID 71 (L): -2.211 0.453 1.065 -1.919 -0.431 -0.169 RESID 72 (R): 4.960 -0.162 -0.350 0.236 -0.495 0.584 RESID 73 (L): 8.139 0.302 -0.408 -0.954 3.169 -0.288 RESID 74 (R): 3.006 -0.011 -0.154 -0.415 0.281 0.250 RESID 75 (G): 6.434 ----- -0.480 1.216 ----- 0.754 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 70 Average Difference: 0.175 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 80 Average Difference: -0.024 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 69 Average Difference: 0.043 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 75 Average Difference: -0.095 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 70 Average Difference: -0.382 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 70 Average Difference: -0.152 +/- 0.461 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 123.523 -3.458 RESID 1 (M): HA 4.646 4.646 4.549 0.097 RESID 1 (M): C 172.845 172.845 175.560 -2.715 RESID 1 (M): CA 54.639 54.639 54.444 0.195 RESID 1 (M): CB 35.102 35.102 33.307 1.795 RESID 1 (M): H 9.144 9.144 8.148 0.996 RESID 2 (Q): N 120.901 120.901 118.508 2.393 RESID 2 (Q): HA 5.363 5.363 5.632 -0.269 RESID 2 (Q): C 176.031 176.031 175.837 0.194 RESID 2 (Q): CA 54.298 54.298 54.551 -0.253 RESID 2 (Q): CB 30.846 30.846 30.865 -0.019 RESID 2 (Q): H 8.374 8.374 8.624 -0.250 RESID 3 (I): N 114.155 114.155 116.572 -2.417 RESID 3 (I): HA 4.155 4.155 4.259 -0.104 RESID 3 (I): C 172.420 172.420 173.262 -0.842 RESID 3 (I): CA 59.485 59.485 59.384 0.101 RESID 3 (I): CB 41.975 41.975 41.560 0.415 RESID 3 (I): H 8.304 8.304 7.885 0.419 RESID 4 (F): N 118.637 118.637 120.981 -2.344 RESID 4 (F): HA 5.491 5.491 5.060 0.431 RESID 4 (F): C 174.783 174.783 175.120 -0.337 RESID 4 (F): CA 55.216 55.216 56.079 -0.863 RESID 4 (F): CB 41.068 41.068 39.130 1.938 RESID 4 (F): H 8.591 8.591 8.292 0.299 RESID 5 (V): N 122.329 122.329 124.780 -2.451 RESID 5 (V): HA 4.687 4.687 4.185 0.502 RESID 5 (V): C 174.507 174.507 174.633 -0.126 RESID 5 (V): CA 60.687 60.687 62.018 -1.331 RESID 5 (V): CB 33.524 33.524 32.259 1.265 RESID 5 (V): H 9.353 9.353 9.038 0.315 RESID 6 (K): N 128.507 128.507 129.598 -1.091 RESID 6 (K): HA 5.447 5.447 5.319 0.128 RESID 6 (K): C 177.564 177.564 176.522 1.042 RESID 6 (K): CA 54.528 54.528 54.271 0.257 RESID 6 (K): CB 35.446 35.446 35.869 -0.423 RESID 6 (K): H 9.143 9.143 8.876 0.267 RESID 7 (T): N 115.899 115.899 116.911 -1.012 RESID 7 (T): HA 5.172 5.172 4.752 0.420 RESID 7 (T): C 177.067 177.067 176.175 0.892 RESID 7 (T): CA 60.535 60.535 61.503 -0.968 RESID 7 (T): CB 70.474 70.474 70.035 0.439 RESID 7 (T): H 8.903 8.903 8.571 0.332 RESID 8 (L): N 119.810 119.810 120.643 -0.833 RESID 8 (L): HA 4.417 4.417 4.201 0.216 RESID 8 (L): C 178.319 178.319 178.459 -0.140 RESID 8 (L): CA 56.884 56.884 57.562 -0.678 RESID 8 (L): CB 40.955 40.955 41.341 -0.386 RESID 8 (L): H 9.348 9.348 8.364 0.984 RESID 9 (T): N 104.851 104.851 106.894 -2.043 RESID 9 (T): HA 4.463 4.463 4.253 0.210 RESID 9 (T): C 175.508 175.508 175.676 -0.168 RESID 9 (T): CA 61.082 61.082 62.384 -1.302 RESID 9 (T): CB 68.889 68.889 68.894 -0.005 RESID 9 (T): H 7.634 7.634 7.747 -0.113 RESID 10 (G): N 108.799 108.799 110.876 -2.077 RESID 10 (G): C 174.073 174.073 173.827 0.246 RESID 10 (G): CA 45.887 45.887 44.738 1.149 RESID 10 (G): H 7.672 7.672 7.632 0.040 RESID 11 (K): N 123.011 123.011 120.451 2.560 RESID 11 (K): HA 4.387 4.387 4.547 -0.160 RESID 11 (K): C 175.797 175.797 175.528 0.269 RESID 11 (K): CA 56.519 56.519 55.390 1.129 RESID 11 (K): CB 33.470 33.470 33.862 -0.392 RESID 11 (K): H 7.483 7.483 7.891 -0.408 RESID 12 (T): N 121.542 121.542 117.116 4.426 RESID 12 (T): HA 5.022 5.022 4.451 0.571 RESID 12 (T): C 173.927 173.927 173.972 -0.045 RESID 12 (T): CA 62.410 62.410 61.636 0.774 RESID 12 (T): CB 69.978 69.978 70.432 -0.454 RESID 12 (T): H 8.701 8.701 8.348 0.353 RESID 13 (I): N 129.326 129.326 129.223 0.103 RESID 13 (I): HA 4.410 4.410 4.415 -0.006 RESID 13 (I): C 175.089 175.089 174.832 0.257 RESID 13 (I): CA 60.205 60.205 60.079 0.126 RESID 13 (I): CB 40.989 40.989 39.387 1.602 RESID 13 (I): H 9.673 9.673 8.827 0.846 RESID 14 (T): N 122.917 122.917 125.895 -2.978 RESID 14 (T): HA 4.902 4.902 5.024 -0.122 RESID 14 (T): C 173.735 173.735 173.470 0.265 RESID 14 (T): CA 62.295 62.295 62.158 0.137 RESID 14 (T): CB 69.562 69.562 69.372 0.190 RESID 14 (T): H 8.788 8.788 8.589 0.199 RESID 15 (L): N 125.286 125.286 126.471 -1.185 RESID 15 (L): HA 4.761 4.761 4.692 0.069 RESID 15 (L): C 174.822 174.822 175.463 -0.641 RESID 15 (L): CA 52.774 52.774 52.847 -0.073 RESID 15 (L): CB 46.774 46.774 44.459 2.315 RESID 15 (L): H 8.738 8.738 8.144 0.594 RESID 16 (E): N 122.011 122.011 121.355 0.656 RESID 16 (E): HA 4.874 4.874 5.241 -0.367 RESID 16 (E): C 175.895 175.895 176.091 -0.196 RESID 16 (E): CA 55.463 55.463 55.446 0.017 RESID 16 (E): CB 30.423 30.423 29.833 0.590 RESID 16 (E): H 8.193 8.193 8.591 -0.398 RESID 17 (V): N 116.809 116.809 116.659 0.150 RESID 17 (V): HA 4.723 4.723 4.846 -0.123 RESID 17 (V): C 173.790 173.790 173.749 0.041 RESID 17 (V): CA 58.699 58.699 58.341 0.358 RESID 17 (V): CB 36.531 36.531 35.641 0.890 RESID 17 (V): H 8.812 8.812 8.304 0.508 RESID 18 (E): N 118.350 118.350 118.800 -0.450 RESID 18 (E): HA 4.936 4.936 4.618 0.318 RESID 18 (E): CA 53.469 53.469 53.437 0.032 RESID 18 (E): CB 31.329 31.329 29.569 1.760 RESID 18 (E): H 8.549 8.549 8.517 0.032 RESID 19 (P): HA 4.083 4.083 4.228 -0.145 RESID 19 (P): C 175.250 175.250 177.255 -2.005 RESID 19 (P): CA 65.476 65.476 65.476 0.000 RESID 19 (P): CB 31.840 31.840 31.775 0.065 RESID 20 (S): N 103.757 103.757 109.470 -5.713 RESID 20 (S): HA 4.342 4.342 4.377 -0.035 RESID 20 (S): C 174.574 174.574 174.334 0.240 RESID 20 (S): CA 57.351 57.351 57.144 0.207 RESID 20 (S): CB 63.368 63.368 62.577 0.791 RESID 20 (S): H 7.071 7.071 7.602 -0.531 RESID 21 (D): N 123.881 123.881 122.587 1.294 RESID 21 (D): HA 4.643 4.643 4.569 0.074 RESID 21 (D): C 176.320 176.320 176.053 0.267 RESID 21 (D): CA 55.976 55.976 56.266 -0.290 RESID 21 (D): CB 40.935 40.935 41.894 -0.959 RESID 21 (D): H 8.019 8.019 7.760 0.259 RESID 22 (T): N 109.189 109.189 111.113 -1.924 RESID 22 (T): HA 4.879 4.879 4.544 0.335 RESID 22 (T): C 176.720 176.720 174.380 2.340 RESID 22 (T): CA 59.607 59.607 61.310 -1.703 RESID 22 (T): CB 71.138 71.138 70.656 0.482 RESID 22 (T): H 7.872 7.872 7.994 -0.122 RESID 23 (I): N 121.391 121.391 126.699 -5.308 RESID 23 (I): HA 3.611 3.611 3.808 -0.197 RESID 23 (I): CA 62.184 62.184 63.879 -1.695 RESID 23 (I): CB 34.272 34.272 37.420 -3.148 RESID 23 (I): H 8.581 8.581 8.985 -0.404 RESID 24 (E): HA 3.861 3.861 3.925 -0.064 RESID 24 (E): C 178.944 178.944 178.886 0.058 RESID 24 (E): CA 60.514 60.514 59.765 0.749 RESID 24 (E): CB 28.719 28.719 29.400 -0.681 RESID 25 (N): N 121.433 121.433 117.480 3.953 RESID 25 (N): HA 4.521 4.521 4.553 -0.032 RESID 25 (N): C 178.260 178.260 178.129 0.131 RESID 25 (N): CA 55.941 55.941 56.089 -0.148 RESID 25 (N): CB 38.342 38.342 38.487 -0.145 RESID 25 (N): H 7.920 7.920 7.459 0.461 RESID 26 (V): N 122.450 122.450 120.972 1.478 RESID 26 (V): HA 3.360 3.360 3.542 -0.182 RESID 26 (V): C 177.758 177.758 177.430 0.328 RESID 26 (V): CA 67.678 67.678 66.819 0.860 RESID 26 (V): CB 30.844 30.844 31.585 -0.741 RESID 26 (V): H 8.129 8.129 7.783 0.346 RESID 27 (K): N 119.093 119.093 118.592 0.501 RESID 27 (K): HA 4.607 4.607 4.095 0.512 RESID 27 (K): C 180.552 180.552 178.403 2.149 RESID 27 (K): CA 59.233 59.233 59.175 0.058 RESID 27 (K): CB 33.744 33.744 31.883 1.861 RESID 27 (K): H 8.606 8.606 8.091 0.515 RESID 28 (A): N 123.538 123.538 123.000 0.538 RESID 28 (A): HA 4.141 4.141 4.077 0.064 RESID 28 (A): C 180.203 180.203 179.914 0.289 RESID 28 (A): CA 55.264 55.264 55.092 0.172 RESID 28 (A): CB 17.759 17.759 18.129 -0.370 RESID 28 (A): H 8.018 8.018 7.745 0.273 RESID 29 (K): N 120.634 120.634 118.259 2.375 RESID 29 (K): HA 4.169 4.169 4.047 0.122 RESID 29 (K): C 180.295 180.295 178.949 1.346 RESID 29 (K): CA 59.799 59.799 58.169 1.630 RESID 29 (K): CB 33.413 33.413 31.981 1.432 RESID 29 (K): H 7.970 7.970 7.544 0.426 RESID 30 (I): N 121.554 121.554 120.348 1.206 RESID 30 (I): HA 3.465 3.465 3.640 -0.175 RESID 30 (I): C 178.109 178.109 177.537 0.572 RESID 30 (I): CA 66.240 66.240 65.546 0.693 RESID 30 (I): CB 36.819 36.819 37.660 -0.841 RESID 30 (I): H 8.277 8.277 7.770 0.507 RESID 31 (Q): N 123.668 123.668 119.814 3.854 RESID 31 (Q): HA 3.805 3.805 4.165 -0.360 RESID 31 (Q): C 178.933 178.933 178.097 0.836 RESID 31 (Q): CA 60.057 60.057 58.952 1.105 RESID 31 (Q): CB 27.806 27.806 28.507 -0.701 RESID 31 (Q): H 8.533 8.533 7.836 0.697 RESID 32 (D): N 120.284 120.284 118.135 2.149 RESID 32 (D): HA 4.299 4.299 4.445 -0.146 RESID 32 (D): C 177.413 177.413 177.829 -0.416 RESID 32 (D): CA 57.518 57.518 56.552 0.966 RESID 32 (D): CB 41.119 41.119 40.887 0.232 RESID 32 (D): H 8.183 8.183 7.742 0.441 RESID 33 (K): N 115.735 115.735 119.300 -3.565 RESID 33 (K): HA 4.255 4.255 4.333 -0.078 RESID 33 (K): C 177.920 177.920 178.318 -0.398 RESID 33 (K): CA 58.388 58.388 57.783 0.605 RESID 33 (K): CB 34.010 34.010 32.799 1.211 RESID 33 (K): H 7.519 7.519 7.646 -0.127 RESID 34 (E): N 113.992 113.992 117.996 -4.004 RESID 34 (E): HA 4.545 4.545 4.348 0.197 RESID 34 (E): C 177.854 177.854 177.802 0.052 RESID 34 (E): CA 55.330 55.330 56.542 -1.212 RESID 34 (E): CB 33.286 33.286 30.222 3.064 RESID 34 (E): H 8.664 8.664 8.032 0.632 RESID 35 (G): N 109.282 109.282 108.371 0.911 RESID 35 (G): C 173.957 173.957 174.115 -0.158 RESID 35 (G): CA 45.960 45.960 45.366 0.594 RESID 35 (G): H 8.517 8.517 7.865 0.652 RESID 36 (I): N 120.580 120.580 122.707 -2.127 RESID 36 (I): HA 4.359 4.359 4.477 -0.118 RESID 36 (I): CA 57.857 57.857 57.240 0.617 RESID 36 (I): CB 40.555 40.555 39.382 1.173 RESID 36 (I): H 6.130 6.130 7.652 -1.522 RESID 37 (P): HA 4.605 4.605 4.904 -0.299 RESID 37 (P): CA 61.614 61.614 61.814 -0.200 RESID 37 (P): CB 31.683 31.683 31.841 -0.158 RESID 38 (P): HA 4.102 4.102 4.319 -0.217 RESID 38 (P): C 178.383 178.383 177.525 0.858 RESID 38 (P): CA 66.064 66.064 65.411 0.653 RESID 38 (P): CB 32.891 32.891 32.087 0.804 RESID 39 (D): N 113.741 113.741 116.675 -2.934 RESID 39 (D): HA 4.358 4.358 4.495 -0.137 RESID 39 (D): C 177.038 177.038 178.627 -1.589 RESID 39 (D): CA 55.686 55.686 56.744 -1.058 RESID 39 (D): CB 39.711 39.711 40.892 -1.181 RESID 39 (D): H 8.538 8.538 8.389 0.149 RESID 40 (Q): N 117.382 117.382 117.649 -0.267 RESID 40 (Q): HA 4.436 4.436 4.374 0.062 RESID 40 (Q): C 175.221 175.221 175.972 -0.751 RESID 40 (Q): CA 55.517 55.517 56.594 -1.077 RESID 40 (Q): CB 30.278 30.278 29.649 0.629 RESID 40 (Q): H 7.799 7.799 7.841 -0.042 RESID 41 (Q): N 117.867 117.867 117.966 -0.099 RESID 41 (Q): HA 4.080 4.080 5.031 -0.951 RESID 41 (Q): C 175.508 175.508 175.584 -0.076 RESID 41 (Q): CA 56.774 56.774 54.600 2.174 RESID 41 (Q): CB 30.787 30.787 29.857 0.930 RESID 41 (Q): H 7.453 7.453 7.890 -0.437 RESID 42 (R): N 124.860 124.860 123.898 0.962 RESID 42 (R): HA 4.464 4.464 4.686 -0.222 RESID 42 (R): C 174.052 174.052 174.361 -0.309 RESID 42 (R): CA 55.288 55.288 54.454 0.834 RESID 42 (R): CB 32.241 32.241 33.491 -1.250 RESID 42 (R): H 8.706 8.706 8.551 0.155 RESID 43 (L): N 125.126 125.126 126.539 -1.413 RESID 43 (L): HA 5.368 5.368 4.605 0.763 RESID 43 (L): C 175.602 175.602 175.854 -0.252 RESID 43 (L): CA 53.272 53.272 54.371 -1.099 RESID 43 (L): CB 45.274 45.274 42.432 2.841 RESID 43 (L): H 8.926 8.926 8.757 0.169 RESID 44 (I): N 123.154 123.154 123.856 -0.702 RESID 44 (I): HA 5.112 5.112 4.905 0.207 RESID 44 (I): C 175.539 175.539 173.815 1.724 RESID 44 (I): CA 58.541 58.541 60.595 -2.054 RESID 44 (I): CB 41.357 41.357 42.139 -0.782 RESID 44 (I): H 9.229 9.229 8.502 0.727 RESID 45 (F): N 125.993 125.993 126.175 -0.182 RESID 45 (F): HA 4.993 4.993 5.015 -0.022 RESID 45 (F): C 173.984 173.984 174.608 -0.624 RESID 45 (F): CA 57.392 57.392 56.817 0.575 RESID 45 (F): CB 44.079 44.079 43.086 0.993 RESID 45 (F): H 8.988 8.988 8.559 0.429 RESID 46 (A): N 131.754 131.754 129.123 2.631 RESID 46 (A): HA 3.676 3.676 3.745 -0.069 RESID 46 (A): C 177.431 177.431 176.794 0.637 RESID 46 (A): CA 52.448 52.448 52.666 -0.218 RESID 46 (A): CB 16.765 16.765 17.674 -0.909 RESID 46 (A): H 8.777 8.777 8.677 0.100 RESID 47 (G): N 102.476 102.476 102.559 -0.083 RESID 47 (G): C 172.195 172.195 174.132 -1.937 RESID 47 (G): CA 46.215 46.215 45.093 1.122 RESID 47 (G): H 8.496 8.496 8.419 0.077 RESID 48 (K): N 118.026 118.026 119.659 -1.633 RESID 48 (K): HA 4.650 4.650 4.655 -0.005 RESID 48 (K): C 174.462 174.462 174.787 -0.325 RESID 48 (K): CA 54.347 54.347 54.749 -0.402 RESID 48 (K): CB 35.224 35.224 34.843 0.381 RESID 48 (K): H 7.838 7.838 7.632 0.206 RESID 49 (Q): N 121.979 121.979 123.143 -1.164 RESID 49 (Q): HA 4.781 4.781 4.620 0.161 RESID 49 (Q): C 175.644 175.644 175.454 0.190 RESID 49 (Q): CA 54.761 54.761 55.549 -0.788 RESID 49 (Q): CB 30.450 30.450 29.714 0.736 RESID 49 (Q): H 8.794 8.794 8.610 0.184 RESID 50 (L): N 126.623 126.623 127.065 -0.442 RESID 50 (L): HA 3.995 3.995 3.798 0.197 RESID 50 (L): C 176.618 176.618 175.688 0.930 RESID 50 (L): CA 54.698 54.698 53.557 1.141 RESID 50 (L): CB 41.067 41.067 41.534 -0.467 RESID 50 (L): H 8.578 8.578 8.362 0.216 RESID 51 (E): N 123.491 123.491 124.929 -1.438 RESID 51 (E): HA 4.498 4.498 4.294 0.204 RESID 51 (E): C 175.448 175.448 177.045 -1.597 RESID 51 (E): CA 55.734 55.734 56.042 -0.308 RESID 51 (E): CB 32.008 32.008 31.422 0.586 RESID 51 (E): H 8.413 8.413 8.016 0.397 RESID 52 (D): N 120.516 120.516 126.378 -5.862 RESID 52 (D): HA 4.338 4.338 4.427 -0.089 RESID 52 (D): CA 56.735 56.735 57.995 -1.260 RESID 52 (D): CB 40.710 40.710 40.513 0.197 RESID 52 (D): H 8.177 8.177 8.795 -0.618 RESID 53 (G): C 174.769 174.769 174.904 -0.135 RESID 53 (G): CA 45.178 45.178 45.500 -0.322 RESID 54 (R): N 119.448 119.448 119.191 0.257 RESID 54 (R): HA 4.691 4.691 4.437 0.254 RESID 54 (R): C 175.346 175.346 175.455 -0.109 RESID 54 (R): CA 54.363 54.363 55.712 -1.349 RESID 54 (R): CB 32.727 32.727 31.038 1.689 RESID 54 (R): H 7.469 7.469 7.505 -0.036 RESID 55 (T): N 108.975 108.975 110.447 -1.472 RESID 55 (T): HA 5.214 5.214 4.635 0.579 RESID 55 (T): C 176.503 176.503 175.358 1.145 RESID 55 (T): CA 59.748 59.748 60.447 -0.699 RESID 55 (T): CB 72.442 72.442 71.288 1.153 RESID 55 (T): H 8.861 8.861 8.067 0.794 RESID 56 (L): N 117.898 117.898 121.290 -3.392 RESID 56 (L): HA 4.027 4.027 3.983 0.044 RESID 56 (L): C 180.695 180.695 179.094 1.601 RESID 56 (L): CA 58.627 58.627 58.316 0.311 RESID 56 (L): CB 40.250 40.250 41.731 -1.481 RESID 56 (L): H 8.210 8.210 8.514 -0.304 RESID 57 (S): N 113.360 113.360 113.908 -0.548 RESID 57 (S): HA 4.228 4.228 4.246 -0.018 RESID 57 (S): C 178.231 178.231 177.147 1.084 RESID 57 (S): CA 61.123 61.123 61.150 -0.027 RESID 57 (S): CB 62.379 62.379 62.308 0.071 RESID 57 (S): H 8.346 8.346 8.131 0.215 RESID 58 (D): N 124.637 124.637 122.397 2.240 RESID 58 (D): HA 4.257 4.257 4.320 -0.063 RESID 58 (D): C 177.422 177.422 176.985 0.437 RESID 58 (D): CA 57.406 57.406 56.337 1.069 RESID 58 (D): CB 40.387 40.387 40.749 -0.362 RESID 58 (D): H 7.934 7.934 7.752 0.182 RESID 59 (Y): N 115.716 115.716 117.642 -1.926 RESID 59 (Y): HA 4.630 4.630 4.544 0.086 RESID 59 (Y): C 174.684 174.684 175.005 -0.321 RESID 59 (Y): CA 58.393 58.393 58.085 0.308 RESID 59 (Y): CB 40.033 40.033 38.205 1.828 RESID 59 (Y): H 7.251 7.251 7.559 -0.308 RESID 60 (N): N 115.950 115.950 113.094 2.856 RESID 60 (N): HA 4.335 4.335 4.344 -0.009 RESID 60 (N): C 174.293 174.293 174.113 0.180 RESID 60 (N): CA 54.207 54.207 54.606 -0.399 RESID 60 (N): CB 37.415 37.415 37.192 0.223 RESID 60 (N): H 8.158 8.158 7.678 0.480 RESID 61 (I): N 119.182 119.182 120.384 -1.202 RESID 61 (I): HA 3.345 3.345 3.734 -0.389 RESID 61 (I): C 174.354 174.354 174.954 -0.600 RESID 61 (I): CA 62.785 62.785 61.060 1.725 RESID 61 (I): CB 36.807 36.807 37.178 -0.371 RESID 61 (I): H 7.288 7.288 7.759 -0.471 RESID 62 (Q): N 125.061 125.061 127.464 -2.403 RESID 62 (Q): HA 4.473 4.473 4.554 -0.081 RESID 62 (Q): C 175.499 175.499 174.763 0.736 RESID 62 (Q): CA 53.560 53.560 53.689 -0.129 RESID 62 (Q): CB 31.788 31.788 30.466 1.322 RESID 62 (Q): H 7.639 7.639 8.103 -0.464 RESID 63 (K): N 120.334 120.334 118.247 2.087 RESID 63 (K): HA 3.925 3.925 4.057 -0.132 RESID 63 (K): C 176.002 176.002 176.889 -0.887 RESID 63 (K): CA 58.170 58.170 57.860 0.310 RESID 63 (K): CB 32.554 32.554 32.454 0.100 RESID 63 (K): H 8.435 8.435 8.382 0.053 RESID 64 (E): N 115.237 115.237 118.751 -3.514 RESID 64 (E): HA 3.320 3.320 3.847 -0.527 RESID 64 (E): C 175.195 175.195 176.339 -1.144 RESID 64 (E): CA 58.469 58.469 58.192 0.277 RESID 64 (E): CB 26.047 26.047 28.047 -2.000 RESID 64 (E): H 9.287 9.287 8.856 0.431 RESID 65 (S): N 115.316 115.316 116.624 -1.308 RESID 65 (S): HA 4.580 4.580 4.582 -0.002 RESID 65 (S): C 171.967 171.967 174.049 -2.082 RESID 65 (S): CA 61.101 61.101 59.869 1.232 RESID 65 (S): CB 64.915 64.915 63.816 1.099 RESID 65 (S): H 7.759 7.759 7.633 0.126 RESID 66 (T): N 117.579 117.579 121.610 -4.031 RESID 66 (T): HA 5.248 5.248 5.455 -0.207 RESID 66 (T): C 173.440 173.440 174.757 -1.317 RESID 66 (T): CA 62.453 62.453 62.060 0.393 RESID 66 (T): CB 70.381 70.381 69.317 1.063 RESID 66 (T): H 8.676 8.676 8.529 0.147 RESID 67 (L): N 127.831 127.831 121.744 6.087 RESID 67 (L): HA 4.984 4.984 5.196 -0.212 RESID 67 (L): C 175.134 175.134 175.388 -0.254 RESID 67 (L): CA 53.969 53.969 52.688 1.281 RESID 67 (L): CB 44.366 44.366 44.907 -0.541 RESID 67 (L): H 9.337 9.337 8.880 0.457 RESID 68 (H): N 119.168 119.168 117.725 1.443 RESID 68 (H): HA 5.332 5.332 5.687 -0.355 RESID 68 (H): CA 56.481 56.481 55.218 1.263 RESID 68 (H): CB 32.569 32.569 32.625 -0.056 RESID 68 (H): H 9.125 9.125 8.585 0.540 RESID 69 (L): N 124.015 124.015 123.312 0.703 RESID 69 (L): HA 5.091 5.091 5.265 -0.174 RESID 69 (L): C 174.275 174.275 174.550 -0.275 RESID 69 (L): CA 53.534 53.534 53.199 0.335 RESID 69 (L): CB 44.574 44.574 45.448 -0.874 RESID 69 (L): H 8.516 8.516 8.535 -0.019 RESID 70 (V): N 129.337 129.337 125.451 3.886 RESID 70 (V): HA 4.118 4.118 4.432 -0.314 RESID 70 (V): C 173.580 173.580 174.911 -1.331 RESID 70 (V): CA 61.357 61.357 60.872 0.485 RESID 70 (V): CB 34.702 34.702 33.782 0.920 RESID 70 (V): H 9.221 9.221 8.579 0.642 RESID 71 (L): N 126.166 126.166 126.972 -0.806 RESID 71 (L): HA 5.112 5.112 4.659 0.453 RESID 71 (L): C 177.924 177.924 176.722 1.202 RESID 71 (L): CA 53.799 53.799 55.114 -1.315 RESID 71 (L): CB 42.032 42.032 43.035 -1.004 RESID 71 (L): H 8.465 8.465 8.668 -0.203 RESID 72 (R): N 124.879 124.879 122.338 2.541 RESID 72 (R): HA 4.315 4.315 4.442 -0.127 RESID 72 (R): C 175.200 175.200 175.477 -0.277 RESID 72 (R): CA 56.108 56.108 56.051 0.057 RESID 72 (R): CB 31.412 31.412 31.635 -0.223 RESID 72 (R): H 8.975 8.975 8.259 0.716 RESID 73 (L): N 123.827 123.827 117.395 6.432 RESID 73 (L): HA 4.360 4.360 4.210 0.150 RESID 73 (L): C 177.545 177.545 178.169 -0.624 RESID 73 (L): CA 54.862 54.862 55.659 -0.797 RESID 73 (L): CB 42.349 42.349 39.707 2.642 RESID 73 (L): H 8.168 8.168 8.459 -0.291 RESID 74 (R): N 122.614 122.614 120.241 2.373 RESID 74 (R): HA 4.256 4.256 4.098 0.158 RESID 74 (R): C 176.848 176.848 178.213 -1.365 RESID 74 (R): CA 56.534 56.534 58.167 -1.633 RESID 74 (R): CB 30.710 30.710 29.786 0.924 RESID 74 (R): H 8.502 8.502 8.184 0.318 RESID 75 (G): N 111.362 111.362 105.133 6.229 RESID 75 (G): C 173.625 173.625 174.707 -1.082 RESID 75 (G): CA 45.276 45.276 44.958 0.318 RESID 75 (G): H 8.506 8.506 8.389 0.117 N HA C CA CB H RESID 2 (Q): 2.393 -0.269 0.194 -0.253 -0.019 -0.250 RESID 3 (I): -2.417 -0.104 -0.842 0.101 0.415 0.419 RESID 4 (F): -2.344 0.431 -0.337 -0.863 1.938 0.299 RESID 5 (V): -2.451 0.502 -0.126 -1.331 1.265 0.315 RESID 6 (K): -1.091 0.128 1.042 0.257 -0.423 0.267 RESID 7 (T): -1.012 0.420 0.892 -0.968 0.439 0.332 RESID 8 (L): -0.833 0.216 -0.140 -0.678 -0.386 0.984 RESID 9 (T): -2.043 0.210 -0.168 -1.302 -0.005 -0.113 RESID 10 (G): -2.077 ----- 0.246 1.149 ----- 0.040 RESID 11 (K): 2.560 -0.160 0.269 1.129 -0.392 -0.408 RESID 12 (T): 4.426 0.571 -0.045 0.774 -0.454 0.353 RESID 13 (I): 0.103 -0.006 0.257 0.126 1.602 0.846 RESID 14 (T): -2.978 -0.122 0.265 0.137 0.190 0.199 RESID 15 (L): -1.185 0.069 -0.641 -0.073 2.315 0.594 RESID 16 (E): 0.656 -0.367 -0.196 0.017 0.590 -0.398 RESID 17 (V): 0.150 -0.123 0.041 0.358 0.890 0.508 RESID 18 (E): -0.450 0.318 ----- 0.032 1.760 0.032 RESID 19 (P): ----- -0.145 -2.005 0.000 0.065 ----- RESID 20 (S): -5.713 -0.035 0.240 0.207 0.791 -0.531 RESID 21 (D): 1.294 0.074 0.267 -0.290 -0.959 0.259 RESID 22 (T): -1.924 0.335 2.340 -1.703 0.482 -0.122 RESID 23 (I): -5.308 -0.197 ----- -1.695 -3.148 -0.404 RESID 24 (E): ----- -0.064 0.058 0.749 -0.681 ----- RESID 25 (N): 3.953 -0.032 0.131 -0.148 -0.145 0.461 RESID 26 (V): 1.478 -0.182 0.328 0.860 -0.741 0.346 RESID 27 (K): 0.501 0.512 2.149 0.058 1.861 0.515 RESID 28 (A): 0.538 0.064 0.289 0.172 -0.370 0.273 RESID 29 (K): 2.375 0.122 1.346 1.630 1.432 0.426 RESID 30 (I): 1.206 -0.175 0.572 0.693 -0.841 0.507 RESID 31 (Q): 3.854 -0.360 0.836 1.105 -0.701 0.697 RESID 32 (D): 2.149 -0.146 -0.416 0.966 0.232 0.441 RESID 33 (K): -3.565 -0.078 -0.398 0.605 1.211 -0.127 RESID 34 (E): -4.004 0.197 0.052 -1.212 3.064 0.632 RESID 35 (G): 0.911 ----- -0.158 0.594 ----- 0.652 RESID 36 (I): -2.127 -0.118 ----- 0.617 1.173 -1.522 RESID 37 (P): ----- -0.299 ----- -0.200 -0.158 ----- RESID 38 (P): ----- -0.217 0.858 0.653 0.804 ----- RESID 39 (D): -2.934 -0.137 -1.589 -1.058 -1.181 0.149 RESID 40 (Q): -0.267 0.062 -0.751 -1.077 0.629 -0.042 RESID 41 (Q): -0.099 -0.951 -0.076 2.174 0.930 -0.437 RESID 42 (R): 0.962 -0.222 -0.309 0.834 -1.250 0.155 RESID 43 (L): -1.413 0.763 -0.252 -1.099 2.841 0.169 RESID 44 (I): -0.702 0.207 1.724 -2.054 -0.782 0.727 RESID 45 (F): -0.182 -0.022 -0.624 0.575 0.993 0.429 RESID 46 (A): 2.631 -0.069 0.637 -0.218 -0.909 0.100 RESID 47 (G): -0.083 ----- -1.937 1.122 ----- 0.077 RESID 48 (K): -1.633 -0.005 -0.325 -0.402 0.381 0.206 RESID 49 (Q): -1.164 0.161 0.190 -0.788 0.736 0.184 RESID 50 (L): -0.442 0.197 0.930 1.141 -0.467 0.216 RESID 51 (E): -1.438 0.204 -1.597 -0.308 0.586 0.397 RESID 52 (D): -5.862 -0.089 ----- -1.260 0.197 -0.618 RESID 53 (G): ----- ----- -0.135 -0.322 ----- ----- RESID 54 (R): 0.257 0.254 -0.109 -1.349 1.689 -0.036 RESID 55 (T): -1.472 0.579 1.145 -0.699 1.153 0.794 RESID 56 (L): -3.392 0.044 1.601 0.311 -1.481 -0.304 RESID 57 (S): -0.548 -0.018 1.084 -0.027 0.071 0.215 RESID 58 (D): 2.240 -0.063 0.437 1.069 -0.362 0.182 RESID 59 (Y): -1.926 0.086 -0.321 0.308 1.828 -0.308 RESID 60 (N): 2.856 -0.009 0.180 -0.399 0.223 0.480 RESID 61 (I): -1.202 -0.389 -0.600 1.725 -0.371 -0.471 RESID 62 (Q): -2.403 -0.081 0.736 -0.129 1.322 -0.464 RESID 63 (K): 2.087 -0.132 -0.887 0.310 0.100 0.053 RESID 64 (E): -3.514 -0.527 -1.144 0.277 -2.000 0.431 RESID 65 (S): -1.308 -0.002 -2.082 1.232 1.099 0.126 RESID 66 (T): -4.031 -0.207 -1.317 0.393 1.063 0.147 RESID 67 (L): 6.087 -0.212 -0.254 1.281 -0.541 0.457 RESID 68 (H): 1.443 -0.355 ----- 1.263 -0.056 0.540 RESID 69 (L): 0.703 -0.174 -0.275 0.335 -0.874 -0.019 RESID 70 (V): 3.886 -0.314 -1.331 0.485 0.920 0.642 RESID 71 (L): -0.806 0.453 1.202 -1.315 -1.004 -0.203 RESID 72 (R): 2.541 -0.127 -0.277 0.057 -0.223 0.716 RESID 73 (L): 6.432 0.150 -0.624 -0.797 2.642 -0.291 RESID 74 (R): 2.373 0.158 -1.365 -1.633 0.924 0.318 RESID 75 (G): 6.229 ----- -1.082 0.318 ----- 0.117 DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 70 Average Difference: 0.179 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 80 Average Difference: -0.021 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 69 Average Difference: 0.071 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 75 Average Difference: -0.037 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 70 Average Difference: -0.339 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 70 Average Difference: -0.176 +/- 0.431 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 123.015 -2.950 RESID 1 (M): HA 4.646 4.646 4.420 0.226 RESID 1 (M): C 172.845 172.845 175.801 -2.956 RESID 1 (M): CA 54.639 54.639 54.407 0.232 RESID 1 (M): CB 35.102 35.102 33.014 2.087 RESID 1 (M): H 9.144 9.144 7.862 1.282 RESID 2 (Q): N 120.901 120.901 118.998 1.903 RESID 2 (Q): HA 5.363 5.363 5.642 -0.279 RESID 2 (Q): C 176.031 176.031 175.845 0.186 RESID 2 (Q): CA 54.298 54.298 54.556 -0.258 RESID 2 (Q): CB 30.846 30.846 30.995 -0.149 RESID 2 (Q): H 8.374 8.374 8.569 -0.195 RESID 3 (I): N 114.155 114.155 116.858 -2.703 RESID 3 (I): HA 4.155 4.155 4.366 -0.211 RESID 3 (I): C 172.420 172.420 173.333 -0.913 RESID 3 (I): CA 59.485 59.485 59.370 0.115 RESID 3 (I): CB 41.975 41.975 41.637 0.338 RESID 3 (I): H 8.304 8.304 7.931 0.373 RESID 4 (F): N 118.637 118.637 120.691 -2.054 RESID 4 (F): HA 5.491 5.491 4.950 0.541 RESID 4 (F): C 174.783 174.783 174.919 -0.136 RESID 4 (F): CA 55.216 55.216 56.606 -1.390 RESID 4 (F): CB 41.068 41.068 39.506 1.562 RESID 4 (F): H 8.591 8.591 8.403 0.188 RESID 5 (V): N 122.329 122.329 125.685 -3.356 RESID 5 (V): HA 4.687 4.687 4.417 0.270 RESID 5 (V): C 174.507 174.507 174.773 -0.266 RESID 5 (V): CA 60.687 60.687 62.084 -1.397 RESID 5 (V): CB 33.524 33.524 32.805 0.719 RESID 5 (V): H 9.353 9.353 9.072 0.281 RESID 6 (K): N 128.507 128.507 130.462 -1.955 RESID 6 (K): HA 5.447 5.447 5.198 0.249 RESID 6 (K): C 177.564 177.564 176.250 1.314 RESID 6 (K): CA 54.528 54.528 53.900 0.628 RESID 6 (K): CB 35.446 35.446 34.433 1.013 RESID 6 (K): H 9.143 9.143 9.093 0.050 RESID 7 (T): N 115.899 115.899 118.304 -2.405 RESID 7 (T): HA 5.172 5.172 4.691 0.481 RESID 7 (T): C 177.067 177.067 176.652 0.415 RESID 7 (T): CA 60.535 60.535 61.939 -1.404 RESID 7 (T): CB 70.474 70.474 69.883 0.591 RESID 7 (T): H 8.903 8.903 8.533 0.370 RESID 8 (L): N 119.810 119.810 122.497 -2.687 RESID 8 (L): HA 4.417 4.417 4.143 0.274 RESID 8 (L): C 178.319 178.319 178.146 0.173 RESID 8 (L): CA 56.884 56.884 57.758 -0.874 RESID 8 (L): CB 40.955 40.955 41.289 -0.334 RESID 8 (L): H 9.348 9.348 8.462 0.886 RESID 9 (T): N 104.851 104.851 106.703 -1.852 RESID 9 (T): HA 4.463 4.463 4.281 0.182 RESID 9 (T): C 175.508 175.508 175.743 -0.235 RESID 9 (T): CA 61.082 61.082 61.940 -0.858 RESID 9 (T): CB 68.889 68.889 68.407 0.482 RESID 9 (T): H 7.634 7.634 7.625 0.009 RESID 10 (G): N 108.799 108.799 110.068 -1.269 RESID 10 (G): C 174.073 174.073 173.214 0.859 RESID 10 (G): CA 45.887 45.887 45.053 0.834 RESID 10 (G): H 7.672 7.672 7.844 -0.172 RESID 11 (K): N 123.011 123.011 120.678 2.333 RESID 11 (K): HA 4.387 4.387 4.619 -0.232 RESID 11 (K): C 175.797 175.797 175.144 0.653 RESID 11 (K): CA 56.519 56.519 55.011 1.508 RESID 11 (K): CB 33.470 33.470 34.161 -0.691 RESID 11 (K): H 7.483 7.483 7.486 -0.003 RESID 12 (T): N 121.542 121.542 118.156 3.386 RESID 12 (T): HA 5.022 5.022 4.771 0.251 RESID 12 (T): C 173.927 173.927 174.133 -0.206 RESID 12 (T): CA 62.410 62.410 62.069 0.341 RESID 12 (T): CB 69.978 69.978 70.460 -0.482 RESID 12 (T): H 8.701 8.701 8.389 0.312 RESID 13 (I): N 129.326 129.326 127.192 2.134 RESID 13 (I): HA 4.410 4.410 4.419 -0.009 RESID 13 (I): C 175.089 175.089 174.632 0.457 RESID 13 (I): CA 60.205 60.205 60.399 -0.194 RESID 13 (I): CB 40.989 40.989 40.645 0.344 RESID 13 (I): H 9.673 9.673 8.963 0.710 RESID 14 (T): N 122.917 122.917 125.477 -2.560 RESID 14 (T): HA 4.902 4.902 4.973 -0.071 RESID 14 (T): C 173.735 173.735 173.479 0.256 RESID 14 (T): CA 62.295 62.295 62.081 0.214 RESID 14 (T): CB 69.562 69.562 69.337 0.225 RESID 14 (T): H 8.788 8.788 8.416 0.372 RESID 15 (L): N 125.286 125.286 126.064 -0.778 RESID 15 (L): HA 4.761 4.761 4.709 0.052 RESID 15 (L): C 174.822 174.822 175.502 -0.680 RESID 15 (L): CA 52.774 52.774 52.728 0.046 RESID 15 (L): CB 46.774 46.774 44.551 2.223 RESID 15 (L): H 8.738 8.738 8.043 0.695 RESID 16 (E): N 122.011 122.011 121.438 0.573 RESID 16 (E): HA 4.874 4.874 5.302 -0.428 RESID 16 (E): C 175.895 175.895 175.610 0.285 RESID 16 (E): CA 55.463 55.463 55.684 -0.221 RESID 16 (E): CB 30.423 30.423 30.036 0.387 RESID 16 (E): H 8.193 8.193 8.671 -0.478 RESID 17 (V): N 116.809 116.809 117.599 -0.790 RESID 17 (V): HA 4.723 4.723 4.662 0.061 RESID 17 (V): C 173.790 173.790 173.948 -0.158 RESID 17 (V): CA 58.699 58.699 59.478 -0.779 RESID 17 (V): CB 36.531 36.531 35.780 0.751 RESID 17 (V): H 8.812 8.812 8.286 0.526 RESID 18 (E): N 118.350 118.350 118.689 -0.339 RESID 18 (E): HA 4.936 4.936 4.681 0.255 RESID 18 (E): CA 53.469 53.469 53.401 0.068 RESID 18 (E): CB 31.329 31.329 29.474 1.855 RESID 18 (E): H 8.549 8.549 8.527 0.022 RESID 19 (P): HA 4.083 4.083 4.259 -0.176 RESID 19 (P): C 175.250 175.250 177.251 -2.001 RESID 19 (P): CA 65.476 65.476 65.394 0.081 RESID 19 (P): CB 31.840 31.840 31.865 -0.025 RESID 20 (S): N 103.757 103.757 110.301 -6.544 RESID 20 (S): HA 4.342 4.342 4.457 -0.115 RESID 20 (S): C 174.574 174.574 174.526 0.048 RESID 20 (S): CA 57.351 57.351 56.969 0.382 RESID 20 (S): CB 63.368 63.368 62.504 0.864 RESID 20 (S): H 7.071 7.071 8.063 -0.992 RESID 21 (D): N 123.881 123.881 122.234 1.647 RESID 21 (D): HA 4.643 4.643 4.636 0.007 RESID 21 (D): C 176.320 176.320 176.369 -0.049 RESID 21 (D): CA 55.976 55.976 56.282 -0.306 RESID 21 (D): CB 40.935 40.935 42.699 -1.764 RESID 21 (D): H 8.019 8.019 7.564 0.455 RESID 22 (T): N 109.189 109.189 110.421 -1.232 RESID 22 (T): HA 4.879 4.879 4.481 0.398 RESID 22 (T): C 176.720 176.720 174.089 2.631 RESID 22 (T): CA 59.607 59.607 61.555 -1.948 RESID 22 (T): CB 71.138 71.138 69.716 1.421 RESID 22 (T): H 7.872 7.872 8.019 -0.147 RESID 23 (I): N 121.391 121.391 126.174 -4.783 RESID 23 (I): HA 3.611 3.611 3.855 -0.244 RESID 23 (I): CA 62.184 62.184 63.608 -1.424 RESID 23 (I): CB 34.272 34.272 37.491 -3.219 RESID 23 (I): H 8.581 8.581 9.029 -0.448 RESID 24 (E): HA 3.861 3.861 3.949 -0.088 RESID 24 (E): C 178.944 178.944 178.863 0.081 RESID 24 (E): CA 60.514 60.514 59.912 0.602 RESID 24 (E): CB 28.719 28.719 29.387 -0.668 RESID 25 (N): N 121.433 121.433 117.449 3.984 RESID 25 (N): HA 4.521 4.521 4.548 -0.027 RESID 25 (N): C 178.260 178.260 177.802 0.458 RESID 25 (N): CA 55.941 55.941 56.040 -0.099 RESID 25 (N): CB 38.342 38.342 38.496 -0.154 RESID 25 (N): H 7.920 7.920 7.535 0.385 RESID 26 (V): N 122.450 122.450 120.277 2.173 RESID 26 (V): HA 3.360 3.360 3.540 -0.180 RESID 26 (V): C 177.758 177.758 177.553 0.205 RESID 26 (V): CA 67.678 67.678 66.833 0.845 RESID 26 (V): CB 30.844 30.844 31.590 -0.746 RESID 26 (V): H 8.129 8.129 7.645 0.484 RESID 27 (K): N 119.093 119.093 118.870 0.223 RESID 27 (K): HA 4.607 4.607 4.297 0.310 RESID 27 (K): C 180.552 180.552 178.594 1.958 RESID 27 (K): CA 59.233 59.233 59.061 0.172 RESID 27 (K): CB 33.744 33.744 31.952 1.792 RESID 27 (K): H 8.606 8.606 8.110 0.496 RESID 28 (A): N 123.538 123.538 122.761 0.777 RESID 28 (A): HA 4.141 4.141 4.065 0.076 RESID 28 (A): C 180.203 180.203 179.516 0.687 RESID 28 (A): CA 55.264 55.264 54.952 0.312 RESID 28 (A): CB 17.759 17.759 18.422 -0.663 RESID 28 (A): H 8.018 8.018 7.602 0.416 RESID 29 (K): N 120.634 120.634 118.182 2.452 RESID 29 (K): HA 4.169 4.169 4.110 0.059 RESID 29 (K): C 180.295 180.295 178.852 1.443 RESID 29 (K): CA 59.799 59.799 57.499 2.300 RESID 29 (K): CB 33.413 33.413 31.862 1.551 RESID 29 (K): H 7.970 7.970 7.671 0.299 RESID 30 (I): N 121.554 121.554 121.198 0.356 RESID 30 (I): HA 3.465 3.465 3.665 -0.200 RESID 30 (I): C 178.109 178.109 177.727 0.382 RESID 30 (I): CA 66.240 66.240 65.280 0.960 RESID 30 (I): CB 36.819 36.819 37.847 -1.028 RESID 30 (I): H 8.277 8.277 7.928 0.349 RESID 31 (Q): N 123.668 123.668 118.438 5.230 RESID 31 (Q): HA 3.805 3.805 4.054 -0.249 RESID 31 (Q): C 178.933 178.933 178.303 0.630 RESID 31 (Q): CA 60.057 60.057 58.906 1.151 RESID 31 (Q): CB 27.806 27.806 28.387 -0.581 RESID 31 (Q): H 8.533 8.533 7.784 0.749 RESID 32 (D): N 120.284 120.284 119.675 0.609 RESID 32 (D): HA 4.299 4.299 4.478 -0.179 RESID 32 (D): C 177.413 177.413 177.627 -0.214 RESID 32 (D): CA 57.518 57.518 56.697 0.821 RESID 32 (D): CB 41.119 41.119 41.011 0.108 RESID 32 (D): H 8.183 8.183 7.791 0.392 RESID 33 (K): N 115.735 115.735 119.292 -3.557 RESID 33 (K): HA 4.255 4.255 4.329 -0.074 RESID 33 (K): C 177.920 177.920 178.447 -0.527 RESID 33 (K): CA 58.388 58.388 57.837 0.551 RESID 33 (K): CB 34.010 34.010 32.871 1.139 RESID 33 (K): H 7.519 7.519 7.773 -0.254 RESID 34 (E): N 113.992 113.992 117.621 -3.629 RESID 34 (E): HA 4.545 4.545 4.366 0.179 RESID 34 (E): C 177.854 177.854 177.926 -0.072 RESID 34 (E): CA 55.330 55.330 56.550 -1.220 RESID 34 (E): CB 33.286 33.286 30.555 2.732 RESID 34 (E): H 8.664 8.664 7.955 0.709 RESID 35 (G): N 109.282 109.282 108.398 0.884 RESID 35 (G): C 173.957 173.957 174.176 -0.219 RESID 35 (G): CA 45.960 45.960 45.128 0.832 RESID 35 (G): H 8.517 8.517 8.144 0.373 RESID 36 (I): N 120.580 120.580 123.385 -2.805 RESID 36 (I): HA 4.359 4.359 4.378 -0.019 RESID 36 (I): CA 57.857 57.857 57.557 0.300 RESID 36 (I): CB 40.555 40.555 38.827 1.728 RESID 36 (I): H 6.130 6.130 7.518 -1.388 RESID 37 (P): HA 4.605 4.605 4.868 -0.263 RESID 37 (P): CA 61.614 61.614 61.433 0.181 RESID 37 (P): CB 31.683 31.683 31.877 -0.194 RESID 38 (P): HA 4.102 4.102 4.251 -0.149 RESID 38 (P): C 178.383 178.383 177.546 0.837 RESID 38 (P): CA 66.064 66.064 65.290 0.774 RESID 38 (P): CB 32.891 32.891 31.710 1.181 RESID 39 (D): N 113.741 113.741 116.568 -2.827 RESID 39 (D): HA 4.358 4.358 4.427 -0.069 RESID 39 (D): C 177.038 177.038 178.504 -1.466 RESID 39 (D): CA 55.686 55.686 56.855 -1.169 RESID 39 (D): CB 39.711 39.711 40.827 -1.116 RESID 39 (D): H 8.538 8.538 8.532 0.006 RESID 40 (Q): N 117.382 117.382 117.732 -0.350 RESID 40 (Q): HA 4.436 4.436 4.290 0.146 RESID 40 (Q): C 175.221 175.221 175.771 -0.550 RESID 40 (Q): CA 55.517 55.517 56.592 -1.075 RESID 40 (Q): CB 30.278 30.278 29.250 1.028 RESID 40 (Q): H 7.799 7.799 7.761 0.038 RESID 41 (Q): N 117.867 117.867 116.574 1.293 RESID 41 (Q): HA 4.080 4.080 5.009 -0.929 RESID 41 (Q): C 175.508 175.508 175.843 -0.335 RESID 41 (Q): CA 56.774 56.774 54.289 2.485 RESID 41 (Q): CB 30.787 30.787 30.503 0.284 RESID 41 (Q): H 7.453 7.453 7.606 -0.153 RESID 42 (R): N 124.860 124.860 122.359 2.501 RESID 42 (R): HA 4.464 4.464 4.628 -0.164 RESID 42 (R): C 174.052 174.052 174.331 -0.279 RESID 42 (R): CA 55.288 55.288 54.621 0.667 RESID 42 (R): CB 32.241 32.241 33.714 -1.473 RESID 42 (R): H 8.706 8.706 8.437 0.269 RESID 43 (L): N 125.126 125.126 126.464 -1.338 RESID 43 (L): HA 5.368 5.368 4.598 0.770 RESID 43 (L): C 175.602 175.602 175.867 -0.265 RESID 43 (L): CA 53.272 53.272 54.393 -1.121 RESID 43 (L): CB 45.274 45.274 42.386 2.888 RESID 43 (L): H 8.926 8.926 8.763 0.163 RESID 44 (I): N 123.154 123.154 124.157 -1.003 RESID 44 (I): HA 5.112 5.112 4.785 0.327 RESID 44 (I): C 175.539 175.539 173.741 1.798 RESID 44 (I): CA 58.541 58.541 60.676 -2.135 RESID 44 (I): CB 41.357 41.357 42.004 -0.647 RESID 44 (I): H 9.229 9.229 8.606 0.623 RESID 45 (F): N 125.993 125.993 126.561 -0.568 RESID 45 (F): HA 4.993 4.993 4.986 0.007 RESID 45 (F): C 173.984 173.984 174.623 -0.639 RESID 45 (F): CA 57.392 57.392 56.656 0.736 RESID 45 (F): CB 44.079 44.079 42.851 1.228 RESID 45 (F): H 8.988 8.988 8.714 0.274 RESID 46 (A): N 131.754 131.754 129.326 2.428 RESID 46 (A): HA 3.676 3.676 3.825 -0.149 RESID 46 (A): C 177.431 177.431 176.889 0.542 RESID 46 (A): CA 52.448 52.448 52.594 -0.146 RESID 46 (A): CB 16.765 16.765 17.189 -0.424 RESID 46 (A): H 8.777 8.777 8.658 0.119 RESID 47 (G): N 102.476 102.476 102.688 -0.212 RESID 47 (G): C 172.195 172.195 174.061 -1.866 RESID 47 (G): CA 46.215 46.215 44.805 1.410 RESID 47 (G): H 8.496 8.496 8.441 0.055 RESID 48 (K): N 118.026 118.026 122.118 -4.092 RESID 48 (K): HA 4.650 4.650 4.573 0.077 RESID 48 (K): C 174.462 174.462 175.178 -0.716 RESID 48 (K): CA 54.347 54.347 55.194 -0.847 RESID 48 (K): CB 35.224 35.224 34.088 1.136 RESID 48 (K): H 7.838 7.838 7.629 0.209 RESID 49 (Q): N 121.979 121.979 123.827 -1.848 RESID 49 (Q): HA 4.781 4.781 4.512 0.269 RESID 49 (Q): C 175.644 175.644 175.332 0.312 RESID 49 (Q): CA 54.761 54.761 55.693 -0.932 RESID 49 (Q): CB 30.450 30.450 29.616 0.834 RESID 49 (Q): H 8.794 8.794 8.570 0.224 RESID 50 (L): N 126.623 126.623 126.388 0.235 RESID 50 (L): HA 3.995 3.995 3.614 0.381 RESID 50 (L): C 176.618 176.618 176.273 0.345 RESID 50 (L): CA 54.698 54.698 53.582 1.116 RESID 50 (L): CB 41.067 41.067 42.223 -1.156 RESID 50 (L): H 8.578 8.578 8.092 0.486 RESID 51 (E): N 123.491 123.491 123.002 0.489 RESID 51 (E): HA 4.498 4.498 4.338 0.160 RESID 51 (E): C 175.448 175.448 177.119 -1.671 RESID 51 (E): CA 55.734 55.734 55.420 0.314 RESID 51 (E): CB 32.008 32.008 31.523 0.485 RESID 51 (E): H 8.413 8.413 8.813 -0.400 RESID 52 (D): N 120.516 120.516 125.844 -5.328 RESID 52 (D): HA 4.338 4.338 4.418 -0.080 RESID 52 (D): CA 56.735 56.735 56.900 -0.165 RESID 52 (D): CB 40.710 40.710 40.262 0.448 RESID 52 (D): H 8.177 8.177 8.762 -0.585 RESID 53 (G): C 174.769 174.769 174.840 -0.071 RESID 53 (G): CA 45.178 45.178 45.256 -0.078 RESID 54 (R): N 119.448 119.448 119.282 0.166 RESID 54 (R): HA 4.691 4.691 4.365 0.326 RESID 54 (R): C 175.346 175.346 175.061 0.285 RESID 54 (R): CA 54.363 54.363 56.088 -1.725 RESID 54 (R): CB 32.727 32.727 31.167 1.560 RESID 54 (R): H 7.469 7.469 7.523 -0.054 RESID 55 (T): N 108.975 108.975 109.742 -0.767 RESID 55 (T): HA 5.214 5.214 4.635 0.579 RESID 55 (T): C 176.503 176.503 175.664 0.839 RESID 55 (T): CA 59.748 59.748 60.436 -0.688 RESID 55 (T): CB 72.442 72.442 70.675 1.767 RESID 55 (T): H 8.861 8.861 8.088 0.773 RESID 56 (L): N 117.898 117.898 121.101 -3.203 RESID 56 (L): HA 4.027 4.027 3.943 0.084 RESID 56 (L): C 180.695 180.695 178.964 1.731 RESID 56 (L): CA 58.627 58.627 58.467 0.160 RESID 56 (L): CB 40.250 40.250 41.612 -1.362 RESID 56 (L): H 8.210 8.210 8.619 -0.409 RESID 57 (S): N 113.360 113.360 113.709 -0.349 RESID 57 (S): HA 4.228 4.228 4.257 -0.029 RESID 57 (S): C 178.231 178.231 177.053 1.178 RESID 57 (S): CA 61.123 61.123 60.962 0.161 RESID 57 (S): CB 62.379 62.379 62.529 -0.150 RESID 57 (S): H 8.346 8.346 8.184 0.162 RESID 58 (D): N 124.637 124.637 122.097 2.540 RESID 58 (D): HA 4.257 4.257 4.351 -0.094 RESID 58 (D): C 177.422 177.422 176.902 0.520 RESID 58 (D): CA 57.406 57.406 56.180 1.226 RESID 58 (D): CB 40.387 40.387 40.886 -0.499 RESID 58 (D): H 7.934 7.934 7.781 0.153 RESID 59 (Y): N 115.716 115.716 117.334 -1.618 RESID 59 (Y): HA 4.630 4.630 4.570 0.060 RESID 59 (Y): C 174.684 174.684 174.974 -0.290 RESID 59 (Y): CA 58.393 58.393 57.916 0.477 RESID 59 (Y): CB 40.033 40.033 38.277 1.756 RESID 59 (Y): H 7.251 7.251 7.546 -0.295 RESID 60 (N): N 115.950 115.950 113.846 2.104 RESID 60 (N): HA 4.335 4.335 4.347 -0.012 RESID 60 (N): C 174.293 174.293 174.063 0.230 RESID 60 (N): CA 54.207 54.207 54.618 -0.411 RESID 60 (N): CB 37.415 37.415 37.069 0.346 RESID 60 (N): H 8.158 8.158 7.717 0.441 RESID 61 (I): N 119.182 119.182 120.131 -0.949 RESID 61 (I): HA 3.345 3.345 3.898 -0.553 RESID 61 (I): C 174.354 174.354 174.736 -0.382 RESID 61 (I): CA 62.785 62.785 60.752 2.033 RESID 61 (I): CB 36.807 36.807 37.519 -0.712 RESID 61 (I): H 7.288 7.288 7.826 -0.538 RESID 62 (Q): N 125.061 125.061 127.321 -2.260 RESID 62 (Q): HA 4.473 4.473 4.607 -0.134 RESID 62 (Q): C 175.499 175.499 174.820 0.679 RESID 62 (Q): CA 53.560 53.560 53.585 -0.025 RESID 62 (Q): CB 31.788 31.788 30.483 1.305 RESID 62 (Q): H 7.639 7.639 8.069 -0.430 RESID 63 (K): N 120.334 120.334 118.275 2.059 RESID 63 (K): HA 3.925 3.925 4.075 -0.150 RESID 63 (K): C 176.002 176.002 177.036 -1.034 RESID 63 (K): CA 58.170 58.170 58.069 0.101 RESID 63 (K): CB 32.554 32.554 32.242 0.312 RESID 63 (K): H 8.435 8.435 8.436 -0.001 RESID 64 (E): N 115.237 115.237 118.944 -3.707 RESID 64 (E): HA 3.320 3.320 3.948 -0.628 RESID 64 (E): C 175.195 175.195 176.296 -1.101 RESID 64 (E): CA 58.469 58.469 58.133 0.336 RESID 64 (E): CB 26.047 26.047 28.152 -2.105 RESID 64 (E): H 9.287 9.287 8.971 0.316 RESID 65 (S): N 115.316 115.316 116.306 -0.990 RESID 65 (S): HA 4.580 4.580 4.678 -0.098 RESID 65 (S): C 171.967 171.967 174.134 -2.167 RESID 65 (S): CA 61.101 61.101 59.284 1.817 RESID 65 (S): CB 64.915 64.915 63.886 1.029 RESID 65 (S): H 7.759 7.759 7.643 0.116 RESID 66 (T): N 117.579 117.579 120.964 -3.385 RESID 66 (T): HA 5.248 5.248 5.449 -0.201 RESID 66 (T): C 173.440 173.440 174.649 -1.209 RESID 66 (T): CA 62.453 62.453 62.105 0.348 RESID 66 (T): CB 70.381 70.381 69.562 0.819 RESID 66 (T): H 8.676 8.676 8.533 0.143 RESID 67 (L): N 127.831 127.831 121.856 5.975 RESID 67 (L): HA 4.984 4.984 5.258 -0.274 RESID 67 (L): C 175.134 175.134 175.551 -0.417 RESID 67 (L): CA 53.969 53.969 52.833 1.136 RESID 67 (L): CB 44.366 44.366 45.315 -0.949 RESID 67 (L): H 9.337 9.337 8.796 0.541 RESID 68 (H): N 119.168 119.168 118.543 0.625 RESID 68 (H): HA 5.332 5.332 5.482 -0.150 RESID 68 (H): CA 56.481 56.481 55.899 0.582 RESID 68 (H): CB 32.569 32.569 32.057 0.512 RESID 68 (H): H 9.125 9.125 8.476 0.649 RESID 69 (L): N 124.015 124.015 122.852 1.163 RESID 69 (L): HA 5.091 5.091 5.283 -0.192 RESID 69 (L): C 174.275 174.275 174.413 -0.138 RESID 69 (L): CA 53.534 53.534 53.042 0.492 RESID 69 (L): CB 44.574 44.574 45.608 -1.034 RESID 69 (L): H 8.516 8.516 8.639 -0.123 RESID 70 (V): N 129.337 129.337 126.192 3.145 RESID 70 (V): HA 4.118 4.118 4.404 -0.286 RESID 70 (V): C 173.580 173.580 174.905 -1.325 RESID 70 (V): CA 61.357 61.357 60.945 0.412 RESID 70 (V): CB 34.702 34.702 32.803 1.899 RESID 70 (V): H 9.221 9.221 8.697 0.524 RESID 71 (L): N 126.166 126.166 128.178 -2.012 RESID 71 (L): HA 5.112 5.112 4.608 0.504 RESID 71 (L): C 177.924 177.924 177.123 0.801 RESID 71 (L): CA 53.799 53.799 55.706 -1.907 RESID 71 (L): CB 42.032 42.032 42.740 -0.708 RESID 71 (L): H 8.465 8.465 8.656 -0.191 RESID 72 (R): N 124.879 124.879 119.993 4.886 RESID 72 (R): HA 4.315 4.315 4.480 -0.165 RESID 72 (R): C 175.200 175.200 175.759 -0.559 RESID 72 (R): CA 56.108 56.108 55.885 0.223 RESID 72 (R): CB 31.412 31.412 31.935 -0.523 RESID 72 (R): H 8.975 8.975 8.509 0.466 RESID 73 (L): N 123.827 123.827 118.290 5.537 RESID 73 (L): HA 4.360 4.360 4.025 0.335 RESID 73 (L): C 177.545 177.545 175.908 1.637 RESID 73 (L): CA 54.862 54.862 55.679 -0.818 RESID 73 (L): CB 42.349 42.349 40.012 2.337 RESID 73 (L): H 8.168 8.168 8.143 0.025 RESID 74 (R): N 122.614 122.614 119.960 2.654 RESID 74 (R): HA 4.256 4.256 4.199 0.057 RESID 74 (R): C 176.848 176.848 176.484 0.364 RESID 74 (R): CA 56.534 56.534 56.098 0.436 RESID 74 (R): CB 30.710 30.710 27.851 2.859 RESID 74 (R): H 8.502 8.502 8.053 0.449 RESID 75 (G): N 111.362 111.362 109.131 2.231 RESID 75 (G): C 173.625 173.625 174.357 -0.732 RESID 75 (G): CA 45.276 45.276 44.879 0.397 RESID 75 (G): H 8.506 8.506 8.052 0.454 N HA C CA CB H RESID 2 (Q): 1.903 -0.279 0.186 -0.258 -0.149 -0.195 RESID 3 (I): -2.703 -0.211 -0.913 0.115 0.338 0.373 RESID 4 (F): -2.054 0.541 -0.136 -1.390 1.562 0.188 RESID 5 (V): -3.356 0.270 -0.266 -1.397 0.719 0.281 RESID 6 (K): -1.955 0.249 1.314 0.628 1.013 0.050 RESID 7 (T): -2.405 0.481 0.415 -1.404 0.591 0.370 RESID 8 (L): -2.687 0.274 0.173 -0.874 -0.334 0.886 RESID 9 (T): -1.852 0.182 -0.235 -0.858 0.482 0.009 RESID 10 (G): -1.269 ----- 0.859 0.834 ----- -0.172 RESID 11 (K): 2.333 -0.232 0.653 1.508 -0.691 -0.003 RESID 12 (T): 3.386 0.251 -0.206 0.341 -0.482 0.312 RESID 13 (I): 2.134 -0.009 0.457 -0.194 0.344 0.710 RESID 14 (T): -2.560 -0.071 0.256 0.214 0.225 0.372 RESID 15 (L): -0.778 0.052 -0.680 0.046 2.223 0.695 RESID 16 (E): 0.573 -0.428 0.285 -0.221 0.387 -0.478 RESID 17 (V): -0.790 0.061 -0.158 -0.779 0.751 0.526 RESID 18 (E): -0.339 0.255 ----- 0.068 1.855 0.022 RESID 19 (P): ----- -0.176 -2.001 0.081 -0.025 ----- RESID 20 (S): -6.544 -0.115 0.048 0.382 0.864 -0.992 RESID 21 (D): 1.647 0.007 -0.049 -0.306 -1.764 0.455 RESID 22 (T): -1.232 0.398 2.631 -1.948 1.421 -0.147 RESID 23 (I): -4.783 -0.244 ----- -1.424 -3.219 -0.448 RESID 24 (E): ----- -0.088 0.081 0.602 -0.668 ----- RESID 25 (N): 3.984 -0.027 0.458 -0.099 -0.154 0.385 RESID 26 (V): 2.173 -0.180 0.205 0.845 -0.746 0.484 RESID 27 (K): 0.223 0.310 1.958 0.172 1.792 0.496 RESID 28 (A): 0.777 0.076 0.687 0.312 -0.663 0.416 RESID 29 (K): 2.452 0.059 1.443 2.300 1.551 0.299 RESID 30 (I): 0.356 -0.200 0.382 0.960 -1.028 0.349 RESID 31 (Q): 5.230 -0.249 0.630 1.151 -0.581 0.749 RESID 32 (D): 0.609 -0.179 -0.214 0.821 0.108 0.392 RESID 33 (K): -3.557 -0.074 -0.527 0.551 1.139 -0.254 RESID 34 (E): -3.629 0.179 -0.072 -1.220 2.732 0.709 RESID 35 (G): 0.884 ----- -0.219 0.832 ----- 0.373 RESID 36 (I): -2.805 -0.019 ----- 0.300 1.728 -1.388 RESID 37 (P): ----- -0.263 ----- 0.181 -0.194 ----- RESID 38 (P): ----- -0.149 0.837 0.774 1.181 ----- RESID 39 (D): -2.827 -0.069 -1.466 -1.169 -1.116 0.006 RESID 40 (Q): -0.350 0.146 -0.550 -1.075 1.028 0.038 RESID 41 (Q): 1.293 -0.929 -0.335 2.485 0.284 -0.153 RESID 42 (R): 2.501 -0.164 -0.279 0.667 -1.473 0.269 RESID 43 (L): -1.338 0.770 -0.265 -1.121 2.888 0.163 RESID 44 (I): -1.003 0.327 1.798 -2.135 -0.647 0.623 RESID 45 (F): -0.568 0.007 -0.639 0.736 1.228 0.274 RESID 46 (A): 2.428 -0.149 0.542 -0.146 -0.424 0.119 RESID 47 (G): -0.212 ----- -1.866 1.410 ----- 0.055 RESID 48 (K): -4.092 0.077 -0.716 -0.847 1.136 0.209 RESID 49 (Q): -1.848 0.269 0.312 -0.932 0.834 0.224 RESID 50 (L): 0.235 0.381 0.345 1.116 -1.156 0.486 RESID 51 (E): 0.489 0.160 -1.671 0.314 0.485 -0.400 RESID 52 (D): -5.328 -0.080 ----- -0.165 0.448 -0.585 RESID 53 (G): ----- ----- -0.071 -0.078 ----- ----- RESID 54 (R): 0.166 0.326 0.285 -1.725 1.560 -0.054 RESID 55 (T): -0.767 0.579 0.839 -0.688 1.767 0.773 RESID 56 (L): -3.203 0.084 1.731 0.160 -1.362 -0.409 RESID 57 (S): -0.349 -0.029 1.178 0.161 -0.150 0.162 RESID 58 (D): 2.540 -0.094 0.520 1.226 -0.499 0.153 RESID 59 (Y): -1.618 0.060 -0.290 0.477 1.756 -0.295 RESID 60 (N): 2.104 -0.012 0.230 -0.411 0.346 0.441 RESID 61 (I): -0.949 -0.553 -0.382 2.033 -0.712 -0.538 RESID 62 (Q): -2.260 -0.134 0.679 -0.025 1.305 -0.430 RESID 63 (K): 2.059 -0.150 -1.034 0.101 0.312 -0.001 RESID 64 (E): -3.707 -0.628 -1.101 0.336 -2.105 0.316 RESID 65 (S): -0.990 -0.098 -2.167 1.817 1.029 0.116 RESID 66 (T): -3.385 -0.201 -1.209 0.348 0.819 0.143 RESID 67 (L): 5.975 -0.274 -0.417 1.136 -0.949 0.541 RESID 68 (H): 0.625 -0.150 ----- 0.582 0.512 0.649 RESID 69 (L): 1.163 -0.192 -0.138 0.492 -1.034 -0.123 RESID 70 (V): 3.145 -0.286 -1.325 0.412 1.899 0.524 RESID 71 (L): -2.012 0.504 0.801 -1.907 -0.708 -0.191 RESID 72 (R): 4.886 -0.165 -0.559 0.223 -0.523 0.466 RESID 73 (L): 5.537 0.335 1.637 -0.818 2.337 0.025 RESID 74 (R): 2.654 0.057 0.364 0.436 2.859 0.449 RESID 75 (G): 2.231 ----- -0.732 0.397 ----- 0.454 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 70 Average Difference: 0.234 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 80 Average Difference: -0.029 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 69 Average Difference: 0.009 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 75 Average Difference: -0.076 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 70 Average Difference: -0.377 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 70 Average Difference: -0.166 +/- 0.439 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 121.861 -1.796 RESID 1 (M): HA 4.646 4.646 4.685 -0.039 RESID 1 (M): C 172.845 172.845 175.737 -2.892 RESID 1 (M): CA 54.639 54.639 53.024 1.615 RESID 1 (M): CB 35.102 35.102 35.088 0.014 RESID 1 (M): H 9.144 9.144 8.449 0.695 RESID 2 (Q): N 120.901 120.901 120.217 0.684 RESID 2 (Q): HA 5.363 5.363 5.497 -0.134 RESID 2 (Q): C 176.031 176.031 175.786 0.245 RESID 2 (Q): CA 54.298 54.298 54.364 -0.066 RESID 2 (Q): CB 30.846 30.846 30.037 0.809 RESID 2 (Q): H 8.374 8.374 8.493 -0.119 RESID 3 (I): N 114.155 114.155 118.655 -4.500 RESID 3 (I): HA 4.155 4.155 4.494 -0.339 RESID 3 (I): C 172.420 172.420 173.355 -0.935 RESID 3 (I): CA 59.485 59.485 58.847 0.638 RESID 3 (I): CB 41.975 41.975 40.914 1.061 RESID 3 (I): H 8.304 8.304 7.851 0.453 RESID 4 (F): N 118.637 118.637 121.891 -3.254 RESID 4 (F): HA 5.491 5.491 5.028 0.463 RESID 4 (F): C 174.783 174.783 175.150 -0.367 RESID 4 (F): CA 55.216 55.216 56.402 -1.186 RESID 4 (F): CB 41.068 41.068 40.267 0.802 RESID 4 (F): H 8.591 8.591 8.192 0.399 RESID 5 (V): N 122.329 122.329 125.017 -2.688 RESID 5 (V): HA 4.687 4.687 4.275 0.412 RESID 5 (V): C 174.507 174.507 174.429 0.078 RESID 5 (V): CA 60.687 60.687 61.358 -0.671 RESID 5 (V): CB 33.524 33.524 32.943 0.581 RESID 5 (V): H 9.353 9.353 9.065 0.288 RESID 6 (K): N 128.507 128.507 129.405 -0.898 RESID 6 (K): HA 5.447 5.447 5.380 0.067 RESID 6 (K): C 177.564 177.564 176.497 1.067 RESID 6 (K): CA 54.528 54.528 53.858 0.670 RESID 6 (K): CB 35.446 35.446 35.063 0.383 RESID 6 (K): H 9.143 9.143 8.984 0.159 RESID 7 (T): N 115.899 115.899 116.728 -0.829 RESID 7 (T): HA 5.172 5.172 4.841 0.331 RESID 7 (T): C 177.067 177.067 175.900 1.167 RESID 7 (T): CA 60.535 60.535 61.496 -0.961 RESID 7 (T): CB 70.474 70.474 70.130 0.343 RESID 7 (T): H 8.903 8.903 8.483 0.420 RESID 8 (L): N 119.810 119.810 119.975 -0.165 RESID 8 (L): HA 4.417 4.417 4.284 0.133 RESID 8 (L): C 178.319 178.319 178.731 -0.412 RESID 8 (L): CA 56.884 56.884 56.994 -0.110 RESID 8 (L): CB 40.955 40.955 41.706 -0.751 RESID 8 (L): H 9.348 9.348 8.486 0.862 RESID 9 (T): N 104.851 104.851 107.161 -2.310 RESID 9 (T): HA 4.463 4.463 4.261 0.202 RESID 9 (T): C 175.508 175.508 175.654 -0.146 RESID 9 (T): CA 61.082 61.082 62.296 -1.214 RESID 9 (T): CB 68.889 68.889 68.858 0.031 RESID 9 (T): H 7.634 7.634 7.756 -0.122 RESID 10 (G): N 108.799 108.799 110.333 -1.534 RESID 10 (G): C 174.073 174.073 173.222 0.851 RESID 10 (G): CA 45.887 45.887 44.839 1.048 RESID 10 (G): H 7.672 7.672 7.721 -0.049 RESID 11 (K): N 123.011 123.011 119.797 3.214 RESID 11 (K): HA 4.387 4.387 4.618 -0.231 RESID 11 (K): C 175.797 175.797 175.706 0.091 RESID 11 (K): CA 56.519 56.519 54.913 1.606 RESID 11 (K): CB 33.470 33.470 34.031 -0.561 RESID 11 (K): H 7.483 7.483 8.046 -0.563 RESID 12 (T): N 121.542 121.542 117.329 4.213 RESID 12 (T): HA 5.022 5.022 4.794 0.228 RESID 12 (T): C 173.927 173.927 174.273 -0.346 RESID 12 (T): CA 62.410 62.410 62.166 0.244 RESID 12 (T): CB 69.978 69.978 70.254 -0.276 RESID 12 (T): H 8.701 8.701 8.402 0.299 RESID 13 (I): N 129.326 129.326 128.720 0.606 RESID 13 (I): HA 4.410 4.410 4.379 0.031 RESID 13 (I): C 175.089 175.089 174.763 0.326 RESID 13 (I): CA 60.205 60.205 60.323 -0.118 RESID 13 (I): CB 40.989 40.989 40.350 0.639 RESID 13 (I): H 9.673 9.673 8.997 0.676 RESID 14 (T): N 122.917 122.917 124.937 -2.020 RESID 14 (T): HA 4.902 4.902 4.855 0.047 RESID 14 (T): C 173.735 173.735 173.408 0.327 RESID 14 (T): CA 62.295 62.295 61.897 0.398 RESID 14 (T): CB 69.562 69.562 69.162 0.400 RESID 14 (T): H 8.788 8.788 8.369 0.419 RESID 15 (L): N 125.286 125.286 125.952 -0.666 RESID 15 (L): HA 4.761 4.761 4.703 0.058 RESID 15 (L): C 174.822 174.822 176.078 -1.256 RESID 15 (L): CA 52.774 52.774 52.097 0.677 RESID 15 (L): CB 46.774 46.774 44.091 2.683 RESID 15 (L): H 8.738 8.738 8.159 0.579 RESID 16 (E): N 122.011 122.011 121.414 0.597 RESID 16 (E): HA 4.874 4.874 4.999 -0.125 RESID 16 (E): C 175.895 175.895 175.029 0.866 RESID 16 (E): CA 55.463 55.463 55.360 0.103 RESID 16 (E): CB 30.423 30.423 29.121 1.302 RESID 16 (E): H 8.193 8.193 8.434 -0.241 RESID 17 (V): N 116.809 116.809 116.139 0.670 RESID 17 (V): HA 4.723 4.723 4.628 0.095 RESID 17 (V): C 173.790 173.790 174.498 -0.708 RESID 17 (V): CA 58.699 58.699 59.329 -0.630 RESID 17 (V): CB 36.531 36.531 34.983 1.548 RESID 17 (V): H 8.812 8.812 8.240 0.572 RESID 18 (E): N 118.350 118.350 120.117 -1.767 RESID 18 (E): HA 4.936 4.936 4.693 0.243 RESID 18 (E): CA 53.469 53.469 53.581 -0.112 RESID 18 (E): CB 31.329 31.329 29.555 1.774 RESID 18 (E): H 8.549 8.549 8.561 -0.012 RESID 19 (P): HA 4.083 4.083 4.363 -0.280 RESID 19 (P): C 175.250 175.250 176.992 -1.742 RESID 19 (P): CA 65.476 65.476 64.794 0.682 RESID 19 (P): CB 31.840 31.840 32.014 -0.174 RESID 20 (S): N 103.757 103.757 111.346 -7.589 RESID 20 (S): HA 4.342 4.342 4.433 -0.091 RESID 20 (S): C 174.574 174.574 174.090 0.484 RESID 20 (S): CA 57.351 57.351 56.870 0.481 RESID 20 (S): CB 63.368 63.368 63.166 0.202 RESID 20 (S): H 7.071 7.071 8.109 -1.038 RESID 21 (D): N 123.881 123.881 120.820 3.061 RESID 21 (D): HA 4.643 4.643 4.617 0.026 RESID 21 (D): C 176.320 176.320 175.277 1.043 RESID 21 (D): CA 55.976 55.976 54.837 1.139 RESID 21 (D): CB 40.935 40.935 42.364 -1.429 RESID 21 (D): H 8.019 8.019 7.451 0.568 RESID 22 (T): N 109.189 109.189 116.620 -7.431 RESID 22 (T): HA 4.879 4.879 4.801 0.078 RESID 22 (T): C 176.720 176.720 176.054 0.666 RESID 22 (T): CA 59.607 59.607 60.897 -1.290 RESID 22 (T): CB 71.138 71.138 70.441 0.697 RESID 22 (T): H 7.872 7.872 8.209 -0.337 RESID 23 (I): N 121.391 121.391 126.646 -5.255 RESID 23 (I): HA 3.611 3.611 3.783 -0.172 RESID 23 (I): CA 62.184 62.184 62.691 -0.506 RESID 23 (I): CB 34.272 34.272 36.700 -2.428 RESID 23 (I): H 8.581 8.581 8.840 -0.259 RESID 24 (E): HA 3.861 3.861 3.940 -0.079 RESID 24 (E): C 178.944 178.944 178.767 0.177 RESID 24 (E): CA 60.514 60.514 59.630 0.884 RESID 24 (E): CB 28.719 28.719 29.409 -0.690 RESID 25 (N): N 121.433 121.433 117.892 3.541 RESID 25 (N): HA 4.521 4.521 4.546 -0.025 RESID 25 (N): C 178.260 178.260 177.822 0.438 RESID 25 (N): CA 55.941 55.941 56.082 -0.141 RESID 25 (N): CB 38.342 38.342 38.565 -0.223 RESID 25 (N): H 7.920 7.920 7.587 0.333 RESID 26 (V): N 122.450 122.450 119.937 2.513 RESID 26 (V): HA 3.360 3.360 3.558 -0.198 RESID 26 (V): C 177.758 177.758 177.701 0.057 RESID 26 (V): CA 67.678 67.678 66.348 1.330 RESID 26 (V): CB 30.844 30.844 31.215 -0.371 RESID 26 (V): H 8.129 8.129 8.008 0.121 RESID 27 (K): N 119.093 119.093 118.598 0.495 RESID 27 (K): HA 4.607 4.607 4.258 0.349 RESID 27 (K): C 180.552 180.552 178.706 1.846 RESID 27 (K): CA 59.233 59.233 59.223 0.010 RESID 27 (K): CB 33.744 33.744 31.840 1.904 RESID 27 (K): H 8.606 8.606 8.163 0.443 RESID 28 (A): N 123.538 123.538 122.473 1.065 RESID 28 (A): HA 4.141 4.141 4.043 0.098 RESID 28 (A): C 180.203 180.203 179.268 0.935 RESID 28 (A): CA 55.264 55.264 55.187 0.077 RESID 28 (A): CB 17.759 17.759 18.386 -0.627 RESID 28 (A): H 8.018 8.018 7.690 0.328 RESID 29 (K): N 120.634 120.634 117.922 2.712 RESID 29 (K): HA 4.169 4.169 4.081 0.088 RESID 29 (K): C 180.295 180.295 178.716 1.579 RESID 29 (K): CA 59.799 59.799 57.999 1.800 RESID 29 (K): CB 33.413 33.413 31.738 1.675 RESID 29 (K): H 7.970 7.970 7.253 0.717 RESID 30 (I): N 121.554 121.554 120.760 0.794 RESID 30 (I): HA 3.465 3.465 3.638 -0.173 RESID 30 (I): C 178.109 178.109 177.369 0.740 RESID 30 (I): CA 66.240 66.240 65.112 1.128 RESID 30 (I): CB 36.819 36.819 37.572 -0.753 RESID 30 (I): H 8.277 8.277 7.728 0.549 RESID 31 (Q): N 123.668 123.668 119.267 4.401 RESID 31 (Q): HA 3.805 3.805 4.107 -0.302 RESID 31 (Q): C 178.933 178.933 178.141 0.792 RESID 31 (Q): CA 60.057 60.057 59.036 1.021 RESID 31 (Q): CB 27.806 27.806 28.445 -0.639 RESID 31 (Q): H 8.533 8.533 7.725 0.808 RESID 32 (D): N 120.284 120.284 118.247 2.037 RESID 32 (D): HA 4.299 4.299 4.412 -0.113 RESID 32 (D): C 177.413 177.413 177.579 -0.166 RESID 32 (D): CA 57.518 57.518 56.575 0.943 RESID 32 (D): CB 41.119 41.119 40.799 0.320 RESID 32 (D): H 8.183 8.183 7.761 0.422 RESID 33 (K): N 115.735 115.735 119.197 -3.462 RESID 33 (K): HA 4.255 4.255 4.358 -0.103 RESID 33 (K): C 177.920 177.920 178.333 -0.413 RESID 33 (K): CA 58.388 58.388 57.541 0.847 RESID 33 (K): CB 34.010 34.010 32.753 1.257 RESID 33 (K): H 7.519 7.519 7.579 -0.060 RESID 34 (E): N 113.992 113.992 118.887 -4.895 RESID 34 (E): HA 4.545 4.545 4.296 0.249 RESID 34 (E): C 177.854 177.854 177.680 0.174 RESID 34 (E): CA 55.330 55.330 56.831 -1.501 RESID 34 (E): CB 33.286 33.286 30.224 3.062 RESID 34 (E): H 8.664 8.664 8.191 0.473 RESID 35 (G): N 109.282 109.282 109.202 0.080 RESID 35 (G): C 173.957 173.957 174.438 -0.481 RESID 35 (G): CA 45.960 45.960 45.323 0.637 RESID 35 (G): H 8.517 8.517 7.846 0.671 RESID 36 (I): N 120.580 120.580 122.593 -2.013 RESID 36 (I): HA 4.359 4.359 4.548 -0.189 RESID 36 (I): CA 57.857 57.857 57.261 0.596 RESID 36 (I): CB 40.555 40.555 38.939 1.616 RESID 36 (I): H 6.130 6.130 7.493 -1.363 RESID 37 (P): HA 4.605 4.605 4.843 -0.238 RESID 37 (P): CA 61.614 61.614 61.282 0.332 RESID 37 (P): CB 31.683 31.683 31.842 -0.159 RESID 38 (P): HA 4.102 4.102 4.228 -0.126 RESID 38 (P): C 178.383 178.383 177.578 0.805 RESID 38 (P): CA 66.064 66.064 65.362 0.702 RESID 38 (P): CB 32.891 32.891 31.977 0.914 RESID 39 (D): N 113.741 113.741 116.996 -3.255 RESID 39 (D): HA 4.358 4.358 4.467 -0.109 RESID 39 (D): C 177.038 177.038 178.388 -1.350 RESID 39 (D): CA 55.686 55.686 56.877 -1.191 RESID 39 (D): CB 39.711 39.711 41.000 -1.289 RESID 39 (D): H 8.538 8.538 8.309 0.229 RESID 40 (Q): N 117.382 117.382 117.144 0.238 RESID 40 (Q): HA 4.436 4.436 4.350 0.086 RESID 40 (Q): C 175.221 175.221 176.275 -1.054 RESID 40 (Q): CA 55.517 55.517 56.731 -1.214 RESID 40 (Q): CB 30.278 30.278 29.520 0.758 RESID 40 (Q): H 7.799 7.799 7.747 0.052 RESID 41 (Q): N 117.867 117.867 117.246 0.621 RESID 41 (Q): HA 4.080 4.080 4.828 -0.748 RESID 41 (Q): C 175.508 175.508 175.929 -0.421 RESID 41 (Q): CA 56.774 56.774 54.640 2.134 RESID 41 (Q): CB 30.787 30.787 30.227 0.560 RESID 41 (Q): H 7.453 7.453 7.745 -0.292 RESID 42 (R): N 124.860 124.860 121.915 2.945 RESID 42 (R): HA 4.464 4.464 4.593 -0.129 RESID 42 (R): C 174.052 174.052 174.299 -0.247 RESID 42 (R): CA 55.288 55.288 54.877 0.410 RESID 42 (R): CB 32.241 32.241 33.798 -1.557 RESID 42 (R): H 8.706 8.706 8.165 0.541 RESID 43 (L): N 125.126 125.126 126.409 -1.283 RESID 43 (L): HA 5.368 5.368 4.598 0.770 RESID 43 (L): C 175.602 175.602 175.779 -0.177 RESID 43 (L): CA 53.272 53.272 54.476 -1.204 RESID 43 (L): CB 45.274 45.274 42.376 2.898 RESID 43 (L): H 8.926 8.926 8.758 0.168 RESID 44 (I): N 123.154 123.154 124.430 -1.276 RESID 44 (I): HA 5.112 5.112 4.797 0.315 RESID 44 (I): C 175.539 175.539 173.776 1.763 RESID 44 (I): CA 58.541 58.541 60.737 -2.196 RESID 44 (I): CB 41.357 41.357 41.512 -0.155 RESID 44 (I): H 9.229 9.229 8.638 0.591 RESID 45 (F): N 125.993 125.993 127.524 -1.531 RESID 45 (F): HA 4.993 4.993 5.035 -0.042 RESID 45 (F): C 173.984 173.984 174.878 -0.894 RESID 45 (F): CA 57.392 57.392 56.301 1.091 RESID 45 (F): CB 44.079 44.079 42.426 1.653 RESID 45 (F): H 8.988 8.988 8.449 0.539 RESID 46 (A): N 131.754 131.754 129.613 2.141 RESID 46 (A): HA 3.676 3.676 3.811 -0.135 RESID 46 (A): C 177.431 177.431 177.198 0.233 RESID 46 (A): CA 52.448 52.448 52.843 -0.395 RESID 46 (A): CB 16.765 16.765 17.066 -0.301 RESID 46 (A): H 8.777 8.777 8.992 -0.215 RESID 47 (G): N 102.476 102.476 102.757 -0.281 RESID 47 (G): C 172.195 172.195 174.105 -1.910 RESID 47 (G): CA 46.215 46.215 44.964 1.251 RESID 47 (G): H 8.496 8.496 8.510 -0.014 RESID 48 (K): N 118.026 118.026 120.358 -2.332 RESID 48 (K): HA 4.650 4.650 4.629 0.021 RESID 48 (K): C 174.462 174.462 174.803 -0.341 RESID 48 (K): CA 54.347 54.347 54.773 -0.426 RESID 48 (K): CB 35.224 35.224 34.658 0.566 RESID 48 (K): H 7.838 7.838 7.600 0.238 RESID 49 (Q): N 121.979 121.979 124.854 -2.875 RESID 49 (Q): HA 4.781 4.781 4.591 0.190 RESID 49 (Q): C 175.644 175.644 175.624 0.020 RESID 49 (Q): CA 54.761 54.761 55.468 -0.707 RESID 49 (Q): CB 30.450 30.450 29.571 0.879 RESID 49 (Q): H 8.794 8.794 8.671 0.123 RESID 50 (L): N 126.623 126.623 128.185 -1.562 RESID 50 (L): HA 3.995 3.995 3.663 0.332 RESID 50 (L): C 176.618 176.618 175.799 0.819 RESID 50 (L): CA 54.698 54.698 53.838 0.860 RESID 50 (L): CB 41.067 41.067 41.205 -0.138 RESID 50 (L): H 8.578 8.578 8.246 0.332 RESID 51 (E): N 123.491 123.491 124.961 -1.470 RESID 51 (E): HA 4.498 4.498 4.265 0.233 RESID 51 (E): C 175.448 175.448 177.136 -1.688 RESID 51 (E): CA 55.734 55.734 56.165 -0.431 RESID 51 (E): CB 32.008 32.008 31.324 0.684 RESID 51 (E): H 8.413 8.413 7.951 0.462 RESID 52 (D): N 120.516 120.516 126.492 -5.976 RESID 52 (D): HA 4.338 4.338 4.413 -0.075 RESID 52 (D): CA 56.735 56.735 58.100 -1.365 RESID 52 (D): CB 40.710 40.710 40.485 0.225 RESID 52 (D): H 8.177 8.177 8.787 -0.610 RESID 53 (G): C 174.769 174.769 174.928 -0.159 RESID 53 (G): CA 45.178 45.178 45.626 -0.448 RESID 54 (R): N 119.448 119.448 119.513 -0.065 RESID 54 (R): HA 4.691 4.691 4.441 0.250 RESID 54 (R): C 175.346 175.346 175.495 -0.149 RESID 54 (R): CA 54.363 54.363 55.923 -1.560 RESID 54 (R): CB 32.727 32.727 31.015 1.712 RESID 54 (R): H 7.469 7.469 7.538 -0.069 RESID 55 (T): N 108.975 108.975 110.368 -1.393 RESID 55 (T): HA 5.214 5.214 4.874 0.340 RESID 55 (T): C 176.503 176.503 175.635 0.868 RESID 55 (T): CA 59.748 59.748 60.216 -0.468 RESID 55 (T): CB 72.442 72.442 71.781 0.661 RESID 55 (T): H 8.861 8.861 7.979 0.882 RESID 56 (L): N 117.898 117.898 121.752 -3.854 RESID 56 (L): HA 4.027 4.027 3.905 0.122 RESID 56 (L): C 180.695 180.695 179.178 1.517 RESID 56 (L): CA 58.627 58.627 58.593 0.034 RESID 56 (L): CB 40.250 40.250 41.695 -1.445 RESID 56 (L): H 8.210 8.210 8.415 -0.205 RESID 57 (S): N 113.360 113.360 113.228 0.132 RESID 57 (S): HA 4.228 4.228 4.262 -0.034 RESID 57 (S): C 178.231 178.231 176.226 2.005 RESID 57 (S): CA 61.123 61.123 60.629 0.494 RESID 57 (S): CB 62.379 62.379 62.595 -0.216 RESID 57 (S): H 8.346 8.346 8.314 0.032 RESID 58 (D): N 124.637 124.637 121.417 3.220 RESID 58 (D): HA 4.257 4.257 4.383 -0.126 RESID 58 (D): C 177.422 177.422 177.184 0.238 RESID 58 (D): CA 57.406 57.406 56.312 1.094 RESID 58 (D): CB 40.387 40.387 40.881 -0.494 RESID 58 (D): H 7.934 7.934 7.651 0.283 RESID 59 (Y): N 115.716 115.716 116.816 -1.100 RESID 59 (Y): HA 4.630 4.630 4.568 0.062 RESID 59 (Y): C 174.684 174.684 174.950 -0.266 RESID 59 (Y): CA 58.393 58.393 58.284 0.109 RESID 59 (Y): CB 40.033 40.033 38.063 1.970 RESID 59 (Y): H 7.251 7.251 7.611 -0.360 RESID 60 (N): N 115.950 115.950 113.432 2.518 RESID 60 (N): HA 4.335 4.335 4.455 -0.120 RESID 60 (N): C 174.293 174.293 174.211 0.082 RESID 60 (N): CA 54.207 54.207 54.489 -0.282 RESID 60 (N): CB 37.415 37.415 37.168 0.247 RESID 60 (N): H 8.158 8.158 7.751 0.407 RESID 61 (I): N 119.182 119.182 120.272 -1.090 RESID 61 (I): HA 3.345 3.345 3.743 -0.398 RESID 61 (I): C 174.354 174.354 175.340 -0.986 RESID 61 (I): CA 62.785 62.785 61.187 1.599 RESID 61 (I): CB 36.807 36.807 37.018 -0.211 RESID 61 (I): H 7.288 7.288 7.833 -0.545 RESID 62 (Q): N 125.061 125.061 127.912 -2.851 RESID 62 (Q): HA 4.473 4.473 4.594 -0.121 RESID 62 (Q): C 175.499 175.499 174.929 0.570 RESID 62 (Q): CA 53.560 53.560 53.855 -0.295 RESID 62 (Q): CB 31.788 31.788 30.258 1.530 RESID 62 (Q): H 7.639 7.639 8.249 -0.610 RESID 63 (K): N 120.334 120.334 118.624 1.710 RESID 63 (K): HA 3.925 3.925 4.062 -0.137 RESID 63 (K): C 176.002 176.002 176.612 -0.610 RESID 63 (K): CA 58.170 58.170 57.953 0.217 RESID 63 (K): CB 32.554 32.554 32.158 0.396 RESID 63 (K): H 8.435 8.435 8.380 0.055 RESID 64 (E): N 115.237 115.237 117.464 -2.227 RESID 64 (E): HA 3.320 3.320 4.203 -0.883 RESID 64 (E): C 175.195 175.195 176.092 -0.897 RESID 64 (E): CA 58.469 58.469 58.056 0.413 RESID 64 (E): CB 26.047 26.047 28.884 -2.837 RESID 64 (E): H 9.287 9.287 8.789 0.498 RESID 65 (S): N 115.316 115.316 115.868 -0.552 RESID 65 (S): HA 4.580 4.580 4.535 0.045 RESID 65 (S): C 171.967 171.967 174.526 -2.559 RESID 65 (S): CA 61.101 61.101 59.944 1.157 RESID 65 (S): CB 64.915 64.915 63.570 1.345 RESID 65 (S): H 7.759 7.759 7.555 0.204 RESID 66 (T): N 117.579 117.579 121.343 -3.764 RESID 66 (T): HA 5.248 5.248 5.571 -0.323 RESID 66 (T): C 173.440 173.440 174.618 -1.178 RESID 66 (T): CA 62.453 62.453 61.619 0.834 RESID 66 (T): CB 70.381 70.381 70.022 0.359 RESID 66 (T): H 8.676 8.676 8.393 0.283 RESID 67 (L): N 127.831 127.831 121.474 6.357 RESID 67 (L): HA 4.984 4.984 5.323 -0.339 RESID 67 (L): C 175.134 175.134 175.116 0.018 RESID 67 (L): CA 53.969 53.969 52.748 1.220 RESID 67 (L): CB 44.366 44.366 44.846 -0.480 RESID 67 (L): H 9.337 9.337 8.594 0.743 RESID 68 (H): N 119.168 119.168 117.511 1.657 RESID 68 (H): HA 5.332 5.332 5.719 -0.387 RESID 68 (H): CA 56.481 56.481 55.200 1.281 RESID 68 (H): CB 32.569 32.569 32.230 0.339 RESID 68 (H): H 9.125 9.125 8.605 0.520 RESID 69 (L): N 124.015 124.015 123.235 0.780 RESID 69 (L): HA 5.091 5.091 5.348 -0.257 RESID 69 (L): C 174.275 174.275 174.436 -0.161 RESID 69 (L): CA 53.534 53.534 52.979 0.555 RESID 69 (L): CB 44.574 44.574 45.489 -0.915 RESID 69 (L): H 8.516 8.516 8.659 -0.143 RESID 70 (V): N 129.337 129.337 126.415 2.922 RESID 70 (V): HA 4.118 4.118 4.378 -0.260 RESID 70 (V): C 173.580 173.580 174.910 -1.330 RESID 70 (V): CA 61.357 61.357 61.018 0.339 RESID 70 (V): CB 34.702 34.702 32.460 2.242 RESID 70 (V): H 9.221 9.221 8.573 0.648 RESID 71 (L): N 126.166 126.166 127.963 -1.797 RESID 71 (L): HA 5.112 5.112 4.608 0.504 RESID 71 (L): C 177.924 177.924 177.139 0.785 RESID 71 (L): CA 53.799 53.799 55.468 -1.669 RESID 71 (L): CB 42.032 42.032 42.674 -0.642 RESID 71 (L): H 8.465 8.465 8.581 -0.116 RESID 72 (R): N 124.879 124.879 121.169 3.710 RESID 72 (R): HA 4.315 4.315 4.399 -0.084 RESID 72 (R): C 175.200 175.200 175.445 -0.245 RESID 72 (R): CA 56.108 56.108 55.983 0.125 RESID 72 (R): CB 31.412 31.412 31.596 -0.184 RESID 72 (R): H 8.975 8.975 8.340 0.635 RESID 73 (L): N 123.827 123.827 117.323 6.504 RESID 73 (L): HA 4.360 4.360 4.067 0.293 RESID 73 (L): C 177.545 177.545 178.129 -0.584 RESID 73 (L): CA 54.862 54.862 55.319 -0.457 RESID 73 (L): CB 42.349 42.349 39.037 3.312 RESID 73 (L): H 8.168 8.168 8.324 -0.156 RESID 74 (R): N 122.614 122.614 121.694 0.920 RESID 74 (R): HA 4.256 4.256 4.113 0.143 RESID 74 (R): C 176.848 176.848 177.612 -0.764 RESID 74 (R): CA 56.534 56.534 58.365 -1.831 RESID 74 (R): CB 30.710 30.710 30.124 0.586 RESID 74 (R): H 8.502 8.502 7.990 0.512 RESID 75 (G): N 111.362 111.362 104.162 7.200 RESID 75 (G): C 173.625 173.625 174.393 -0.768 RESID 75 (G): CA 45.276 45.276 44.658 0.618 RESID 75 (G): H 8.506 8.506 8.215 0.291 N HA C CA CB H RESID 2 (Q): 0.684 -0.134 0.245 -0.066 0.809 -0.119 RESID 3 (I): -4.500 -0.339 -0.935 0.638 1.061 0.453 RESID 4 (F): -3.254 0.463 -0.367 -1.186 0.802 0.399 RESID 5 (V): -2.688 0.412 0.078 -0.671 0.581 0.288 RESID 6 (K): -0.898 0.067 1.067 0.670 0.383 0.159 RESID 7 (T): -0.829 0.331 1.167 -0.961 0.343 0.420 RESID 8 (L): -0.165 0.133 -0.412 -0.110 -0.751 0.862 RESID 9 (T): -2.310 0.202 -0.146 -1.214 0.031 -0.122 RESID 10 (G): -1.534 ----- 0.851 1.048 ----- -0.049 RESID 11 (K): 3.214 -0.231 0.091 1.606 -0.561 -0.563 RESID 12 (T): 4.213 0.228 -0.346 0.244 -0.276 0.299 RESID 13 (I): 0.606 0.031 0.326 -0.118 0.639 0.676 RESID 14 (T): -2.020 0.047 0.327 0.398 0.400 0.419 RESID 15 (L): -0.666 0.058 -1.256 0.677 2.683 0.579 RESID 16 (E): 0.597 -0.125 0.866 0.103 1.302 -0.241 RESID 17 (V): 0.670 0.095 -0.708 -0.630 1.548 0.572 RESID 18 (E): -1.767 0.243 ----- -0.112 1.774 -0.012 RESID 19 (P): ----- -0.280 -1.742 0.682 -0.174 ----- RESID 20 (S): -7.589 -0.091 0.484 0.481 0.202 -1.038 RESID 21 (D): 3.061 0.026 1.043 1.139 -1.429 0.568 RESID 22 (T): -7.431 0.078 0.666 -1.290 0.697 -0.337 RESID 23 (I): -5.255 -0.172 ----- -0.506 -2.428 -0.259 RESID 24 (E): ----- -0.079 0.177 0.884 -0.690 ----- RESID 25 (N): 3.541 -0.025 0.438 -0.141 -0.223 0.333 RESID 26 (V): 2.513 -0.198 0.057 1.330 -0.371 0.121 RESID 27 (K): 0.495 0.349 1.846 0.010 1.904 0.443 RESID 28 (A): 1.065 0.098 0.935 0.077 -0.627 0.328 RESID 29 (K): 2.712 0.088 1.579 1.800 1.675 0.717 RESID 30 (I): 0.794 -0.173 0.740 1.128 -0.753 0.549 RESID 31 (Q): 4.401 -0.302 0.792 1.021 -0.639 0.808 RESID 32 (D): 2.037 -0.113 -0.166 0.943 0.320 0.422 RESID 33 (K): -3.462 -0.103 -0.413 0.847 1.257 -0.060 RESID 34 (E): -4.895 0.249 0.174 -1.501 3.062 0.473 RESID 35 (G): 0.080 ----- -0.481 0.637 ----- 0.671 RESID 36 (I): -2.013 -0.189 ----- 0.596 1.616 -1.363 RESID 37 (P): ----- -0.238 ----- 0.332 -0.159 ----- RESID 38 (P): ----- -0.126 0.805 0.702 0.914 ----- RESID 39 (D): -3.255 -0.109 -1.350 -1.191 -1.289 0.229 RESID 40 (Q): 0.238 0.086 -1.054 -1.214 0.758 0.052 RESID 41 (Q): 0.621 -0.748 -0.421 2.134 0.560 -0.292 RESID 42 (R): 2.945 -0.129 -0.247 0.410 -1.557 0.541 RESID 43 (L): -1.283 0.770 -0.177 -1.204 2.898 0.168 RESID 44 (I): -1.276 0.315 1.763 -2.196 -0.155 0.591 RESID 45 (F): -1.531 -0.042 -0.894 1.091 1.653 0.539 RESID 46 (A): 2.141 -0.135 0.233 -0.395 -0.301 -0.215 RESID 47 (G): -0.281 ----- -1.910 1.251 ----- -0.014 RESID 48 (K): -2.332 0.021 -0.341 -0.426 0.566 0.238 RESID 49 (Q): -2.875 0.190 0.020 -0.707 0.879 0.123 RESID 50 (L): -1.562 0.332 0.819 0.860 -0.138 0.332 RESID 51 (E): -1.470 0.233 -1.688 -0.431 0.684 0.462 RESID 52 (D): -5.976 -0.075 ----- -1.365 0.225 -0.610 RESID 53 (G): ----- ----- -0.159 -0.448 ----- ----- RESID 54 (R): -0.065 0.250 -0.149 -1.560 1.712 -0.069 RESID 55 (T): -1.393 0.340 0.868 -0.468 0.661 0.882 RESID 56 (L): -3.854 0.122 1.517 0.034 -1.445 -0.205 RESID 57 (S): 0.132 -0.034 2.005 0.494 -0.216 0.032 RESID 58 (D): 3.220 -0.126 0.238 1.094 -0.494 0.283 RESID 59 (Y): -1.100 0.062 -0.266 0.109 1.970 -0.360 RESID 60 (N): 2.518 -0.120 0.082 -0.282 0.247 0.407 RESID 61 (I): -1.090 -0.398 -0.986 1.599 -0.211 -0.545 RESID 62 (Q): -2.851 -0.121 0.570 -0.295 1.530 -0.610 RESID 63 (K): 1.710 -0.137 -0.610 0.217 0.396 0.055 RESID 64 (E): -2.227 -0.883 -0.897 0.413 -2.837 0.498 RESID 65 (S): -0.552 0.045 -2.559 1.157 1.345 0.204 RESID 66 (T): -3.764 -0.323 -1.178 0.834 0.359 0.283 RESID 67 (L): 6.357 -0.339 0.018 1.220 -0.480 0.743 RESID 68 (H): 1.657 -0.387 ----- 1.281 0.339 0.520 RESID 69 (L): 0.780 -0.257 -0.161 0.555 -0.915 -0.143 RESID 70 (V): 2.922 -0.260 -1.330 0.339 2.242 0.648 RESID 71 (L): -1.797 0.504 0.785 -1.669 -0.642 -0.116 RESID 72 (R): 3.710 -0.084 -0.245 0.125 -0.184 0.635 RESID 73 (L): 6.504 0.293 -0.584 -0.457 3.312 -0.156 RESID 74 (R): 0.920 0.143 -0.764 -1.831 0.586 0.512 RESID 75 (G): 7.200 ----- -0.768 0.618 ----- 0.291 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 70 Average Difference: 0.276 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 80 Average Difference: -0.004 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 69 Average Difference: 0.071 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 75 Average Difference: -0.144 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 70 Average Difference: -0.386 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 70 Average Difference: -0.186 +/- 0.445 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 121.528 -1.463 RESID 1 (M): HA 4.646 4.646 4.710 -0.064 RESID 1 (M): C 172.845 172.845 175.530 -2.685 RESID 1 (M): CA 54.639 54.639 53.613 1.026 RESID 1 (M): CB 35.102 35.102 34.430 0.672 RESID 1 (M): H 9.144 9.144 8.075 1.069 RESID 2 (Q): N 120.901 120.901 118.141 2.760 RESID 2 (Q): HA 5.363 5.363 5.597 -0.234 RESID 2 (Q): C 176.031 176.031 175.465 0.566 RESID 2 (Q): CA 54.298 54.298 54.335 -0.037 RESID 2 (Q): CB 30.846 30.846 31.645 -0.799 RESID 2 (Q): H 8.374 8.374 8.648 -0.274 RESID 3 (I): N 114.155 114.155 116.305 -2.150 RESID 3 (I): HA 4.155 4.155 4.398 -0.243 RESID 3 (I): C 172.420 172.420 173.154 -0.734 RESID 3 (I): CA 59.485 59.485 59.173 0.312 RESID 3 (I): CB 41.975 41.975 41.306 0.669 RESID 3 (I): H 8.304 8.304 7.955 0.349 RESID 4 (F): N 118.637 118.637 120.931 -2.294 RESID 4 (F): HA 5.491 5.491 4.769 0.722 RESID 4 (F): C 174.783 174.783 175.000 -0.217 RESID 4 (F): CA 55.216 55.216 56.769 -1.553 RESID 4 (F): CB 41.068 41.068 40.224 0.844 RESID 4 (F): H 8.591 8.591 8.229 0.362 RESID 5 (V): N 122.329 122.329 125.102 -2.773 RESID 5 (V): HA 4.687 4.687 4.285 0.402 RESID 5 (V): C 174.507 174.507 174.382 0.125 RESID 5 (V): CA 60.687 60.687 61.813 -1.127 RESID 5 (V): CB 33.524 33.524 33.770 -0.246 RESID 5 (V): H 9.353 9.353 8.960 0.393 RESID 6 (K): N 128.507 128.507 127.977 0.530 RESID 6 (K): HA 5.447 5.447 5.611 -0.164 RESID 6 (K): C 177.564 177.564 176.360 1.204 RESID 6 (K): CA 54.528 54.528 54.007 0.521 RESID 6 (K): CB 35.446 35.446 35.976 -0.530 RESID 6 (K): H 9.143 9.143 8.874 0.269 RESID 7 (T): N 115.899 115.899 116.457 -0.558 RESID 7 (T): HA 5.172 5.172 4.839 0.333 RESID 7 (T): C 177.067 177.067 176.069 0.998 RESID 7 (T): CA 60.535 60.535 61.220 -0.685 RESID 7 (T): CB 70.474 70.474 70.292 0.182 RESID 7 (T): H 8.903 8.903 8.307 0.596 RESID 8 (L): N 119.810 119.810 119.828 -0.018 RESID 8 (L): HA 4.417 4.417 4.172 0.245 RESID 8 (L): C 178.319 178.319 178.912 -0.593 RESID 8 (L): CA 56.884 56.884 57.511 -0.627 RESID 8 (L): CB 40.955 40.955 41.436 -0.481 RESID 8 (L): H 9.348 9.348 8.466 0.882 RESID 9 (T): N 104.851 104.851 106.252 -1.401 RESID 9 (T): HA 4.463 4.463 4.263 0.200 RESID 9 (T): C 175.508 175.508 175.817 -0.309 RESID 9 (T): CA 61.082 61.082 62.386 -1.304 RESID 9 (T): CB 68.889 68.889 69.199 -0.310 RESID 9 (T): H 7.634 7.634 7.831 -0.197 RESID 10 (G): N 108.799 108.799 110.852 -2.053 RESID 10 (G): C 174.073 174.073 173.391 0.682 RESID 10 (G): CA 45.887 45.887 44.656 1.231 RESID 10 (G): H 7.672 7.672 7.682 -0.010 RESID 11 (K): N 123.011 123.011 120.485 2.526 RESID 11 (K): HA 4.387 4.387 4.467 -0.080 RESID 11 (K): C 175.797 175.797 175.496 0.301 RESID 11 (K): CA 56.519 56.519 55.903 0.616 RESID 11 (K): CB 33.470 33.470 33.536 -0.066 RESID 11 (K): H 7.483 7.483 7.978 -0.495 RESID 12 (T): N 121.542 121.542 116.467 5.075 RESID 12 (T): HA 5.022 5.022 5.036 -0.014 RESID 12 (T): C 173.927 173.927 174.664 -0.737 RESID 12 (T): CA 62.410 62.410 62.641 -0.231 RESID 12 (T): CB 69.978 69.978 70.164 -0.186 RESID 12 (T): H 8.701 8.701 8.309 0.392 RESID 13 (I): N 129.326 129.326 127.793 1.533 RESID 13 (I): HA 4.410 4.410 4.396 0.014 RESID 13 (I): C 175.089 175.089 174.680 0.409 RESID 13 (I): CA 60.205 60.205 60.600 -0.395 RESID 13 (I): CB 40.989 40.989 39.823 1.166 RESID 13 (I): H 9.673 9.673 9.177 0.496 RESID 14 (T): N 122.917 122.917 124.759 -1.842 RESID 14 (T): HA 4.902 4.902 5.038 -0.136 RESID 14 (T): C 173.735 173.735 173.638 0.097 RESID 14 (T): CA 62.295 62.295 61.975 0.320 RESID 14 (T): CB 69.562 69.562 69.439 0.123 RESID 14 (T): H 8.788 8.788 8.348 0.440 RESID 15 (L): N 125.286 125.286 125.958 -0.672 RESID 15 (L): HA 4.761 4.761 4.690 0.071 RESID 15 (L): C 174.822 174.822 176.101 -1.279 RESID 15 (L): CA 52.774 52.774 52.228 0.546 RESID 15 (L): CB 46.774 46.774 44.029 2.745 RESID 15 (L): H 8.738 8.738 7.909 0.829 RESID 16 (E): N 122.011 122.011 121.227 0.784 RESID 16 (E): HA 4.874 4.874 5.183 -0.309 RESID 16 (E): C 175.895 175.895 175.347 0.548 RESID 16 (E): CA 55.463 55.463 55.447 0.017 RESID 16 (E): CB 30.423 30.423 29.671 0.752 RESID 16 (E): H 8.193 8.193 8.487 -0.294 RESID 17 (V): N 116.809 116.809 117.162 -0.353 RESID 17 (V): HA 4.723 4.723 4.655 0.068 RESID 17 (V): C 173.790 173.790 174.292 -0.502 RESID 17 (V): CA 58.699 58.699 58.745 -0.046 RESID 17 (V): CB 36.531 36.531 35.215 1.316 RESID 17 (V): H 8.812 8.812 8.173 0.639 RESID 18 (E): N 118.350 118.350 119.072 -0.722 RESID 18 (E): HA 4.936 4.936 4.700 0.236 RESID 18 (E): CA 53.469 53.469 53.653 -0.184 RESID 18 (E): CB 31.329 31.329 29.242 2.087 RESID 18 (E): H 8.549 8.549 8.755 -0.206 RESID 19 (P): HA 4.083 4.083 4.318 -0.235 RESID 19 (P): C 175.250 175.250 177.398 -2.148 RESID 19 (P): CA 65.476 65.476 65.226 0.250 RESID 19 (P): CB 31.840 31.840 31.930 -0.090 RESID 20 (S): N 103.757 103.757 110.280 -6.523 RESID 20 (S): HA 4.342 4.342 4.345 -0.003 RESID 20 (S): C 174.574 174.574 174.635 -0.061 RESID 20 (S): CA 57.351 57.351 56.974 0.377 RESID 20 (S): CB 63.368 63.368 62.337 1.030 RESID 20 (S): H 7.071 7.071 7.830 -0.759 RESID 21 (D): N 123.881 123.881 122.636 1.245 RESID 21 (D): HA 4.643 4.643 4.592 0.051 RESID 21 (D): C 176.320 176.320 175.995 0.325 RESID 21 (D): CA 55.976 55.976 55.875 0.101 RESID 21 (D): CB 40.935 40.935 41.895 -0.959 RESID 21 (D): H 8.019 8.019 7.546 0.473 RESID 22 (T): N 109.189 109.189 110.294 -1.105 RESID 22 (T): HA 4.879 4.879 4.518 0.361 RESID 22 (T): C 176.720 176.720 174.271 2.449 RESID 22 (T): CA 59.607 59.607 61.509 -1.902 RESID 22 (T): CB 71.138 71.138 70.430 0.708 RESID 22 (T): H 7.872 7.872 7.920 -0.048 RESID 23 (I): N 121.391 121.391 127.063 -5.672 RESID 23 (I): HA 3.611 3.611 3.763 -0.152 RESID 23 (I): CA 62.184 62.184 63.610 -1.426 RESID 23 (I): CB 34.272 34.272 37.352 -3.080 RESID 23 (I): H 8.581 8.581 8.939 -0.358 RESID 24 (E): HA 3.861 3.861 3.954 -0.093 RESID 24 (E): C 178.944 178.944 178.792 0.152 RESID 24 (E): CA 60.514 60.514 59.613 0.901 RESID 24 (E): CB 28.719 28.719 29.413 -0.694 RESID 25 (N): N 121.433 121.433 117.696 3.737 RESID 25 (N): HA 4.521 4.521 4.558 -0.037 RESID 25 (N): C 178.260 178.260 177.777 0.483 RESID 25 (N): CA 55.941 55.941 56.065 -0.123 RESID 25 (N): CB 38.342 38.342 38.578 -0.236 RESID 25 (N): H 7.920 7.920 7.609 0.311 RESID 26 (V): N 122.450 122.450 120.332 2.118 RESID 26 (V): HA 3.360 3.360 3.508 -0.148 RESID 26 (V): C 177.758 177.758 177.697 0.061 RESID 26 (V): CA 67.678 67.678 67.257 0.421 RESID 26 (V): CB 30.844 30.844 31.684 -0.840 RESID 26 (V): H 8.129 8.129 7.936 0.193 RESID 27 (K): N 119.093 119.093 118.779 0.314 RESID 27 (K): HA 4.607 4.607 4.110 0.497 RESID 27 (K): C 180.552 180.552 178.378 2.174 RESID 27 (K): CA 59.233 59.233 59.169 0.064 RESID 27 (K): CB 33.744 33.744 31.838 1.906 RESID 27 (K): H 8.606 8.606 8.127 0.479 RESID 28 (A): N 123.538 123.538 122.885 0.653 RESID 28 (A): HA 4.141 4.141 4.094 0.047 RESID 28 (A): C 180.203 180.203 179.843 0.360 RESID 28 (A): CA 55.264 55.264 55.037 0.227 RESID 28 (A): CB 17.759 17.759 18.140 -0.381 RESID 28 (A): H 8.018 8.018 7.762 0.256 RESID 29 (K): N 120.634 120.634 118.339 2.295 RESID 29 (K): HA 4.169 4.169 4.074 0.095 RESID 29 (K): C 180.295 180.295 178.882 1.413 RESID 29 (K): CA 59.799 59.799 57.869 1.930 RESID 29 (K): CB 33.413 33.413 31.935 1.478 RESID 29 (K): H 7.970 7.970 7.479 0.491 RESID 30 (I): N 121.554 121.554 120.542 1.012 RESID 30 (I): HA 3.465 3.465 3.647 -0.182 RESID 30 (I): C 178.109 178.109 177.404 0.705 RESID 30 (I): CA 66.240 66.240 65.285 0.955 RESID 30 (I): CB 36.819 36.819 37.508 -0.689 RESID 30 (I): H 8.277 8.277 7.851 0.426 RESID 31 (Q): N 123.668 123.668 119.859 3.809 RESID 31 (Q): HA 3.805 3.805 4.085 -0.280 RESID 31 (Q): C 178.933 178.933 178.003 0.930 RESID 31 (Q): CA 60.057 60.057 58.955 1.102 RESID 31 (Q): CB 27.806 27.806 28.494 -0.688 RESID 31 (Q): H 8.533 8.533 7.828 0.705 RESID 32 (D): N 120.284 120.284 118.225 2.059 RESID 32 (D): HA 4.299 4.299 4.388 -0.089 RESID 32 (D): C 177.413 177.413 177.975 -0.562 RESID 32 (D): CA 57.518 57.518 56.729 0.789 RESID 32 (D): CB 41.119 41.119 40.814 0.305 RESID 32 (D): H 8.183 8.183 7.723 0.460 RESID 33 (K): N 115.735 115.735 118.197 -2.462 RESID 33 (K): HA 4.255 4.255 4.324 -0.069 RESID 33 (K): C 177.920 177.920 178.481 -0.561 RESID 33 (K): CA 58.388 58.388 57.732 0.656 RESID 33 (K): CB 34.010 34.010 33.008 1.002 RESID 33 (K): H 7.519 7.519 7.606 -0.087 RESID 34 (E): N 113.992 113.992 118.342 -4.350 RESID 34 (E): HA 4.545 4.545 4.265 0.280 RESID 34 (E): C 177.854 177.854 177.537 0.317 RESID 34 (E): CA 55.330 55.330 57.769 -2.438 RESID 34 (E): CB 33.286 33.286 30.047 3.239 RESID 34 (E): H 8.664 8.664 8.156 0.508 RESID 35 (G): N 109.282 109.282 107.461 1.821 RESID 35 (G): C 173.957 173.957 174.071 -0.114 RESID 35 (G): CA 45.960 45.960 44.942 1.018 RESID 35 (G): H 8.517 8.517 8.089 0.428 RESID 36 (I): N 120.580 120.580 122.473 -1.893 RESID 36 (I): HA 4.359 4.359 4.573 -0.214 RESID 36 (I): CA 57.857 57.857 57.143 0.714 RESID 36 (I): CB 40.555 40.555 39.419 1.136 RESID 36 (I): H 6.130 6.130 7.587 -1.457 RESID 37 (P): HA 4.605 4.605 4.955 -0.350 RESID 37 (P): CA 61.614 61.614 61.632 -0.018 RESID 37 (P): CB 31.683 31.683 31.850 -0.167 RESID 38 (P): HA 4.102 4.102 4.290 -0.188 RESID 38 (P): C 178.383 178.383 177.859 0.524 RESID 38 (P): CA 66.064 66.064 65.413 0.651 RESID 38 (P): CB 32.891 32.891 32.075 0.816 RESID 39 (D): N 113.741 113.741 116.866 -3.125 RESID 39 (D): HA 4.358 4.358 4.442 -0.084 RESID 39 (D): C 177.038 177.038 178.573 -1.535 RESID 39 (D): CA 55.686 55.686 56.955 -1.269 RESID 39 (D): CB 39.711 39.711 41.068 -1.357 RESID 39 (D): H 8.538 8.538 8.330 0.208 RESID 40 (Q): N 117.382 117.382 117.574 -0.192 RESID 40 (Q): HA 4.436 4.436 4.298 0.138 RESID 40 (Q): C 175.221 175.221 175.691 -0.470 RESID 40 (Q): CA 55.517 55.517 56.724 -1.207 RESID 40 (Q): CB 30.278 30.278 29.471 0.807 RESID 40 (Q): H 7.799 7.799 7.765 0.034 RESID 41 (Q): N 117.867 117.867 116.975 0.892 RESID 41 (Q): HA 4.080 4.080 5.039 -0.959 RESID 41 (Q): C 175.508 175.508 175.744 -0.236 RESID 41 (Q): CA 56.774 56.774 54.426 2.348 RESID 41 (Q): CB 30.787 30.787 30.200 0.587 RESID 41 (Q): H 7.453 7.453 7.676 -0.223 RESID 42 (R): N 124.860 124.860 124.115 0.745 RESID 42 (R): HA 4.464 4.464 4.652 -0.188 RESID 42 (R): C 174.052 174.052 174.410 -0.358 RESID 42 (R): CA 55.288 55.288 54.349 0.939 RESID 42 (R): CB 32.241 32.241 33.478 -1.238 RESID 42 (R): H 8.706 8.706 8.519 0.187 RESID 43 (L): N 125.126 125.126 126.800 -1.674 RESID 43 (L): HA 5.368 5.368 4.571 0.797 RESID 43 (L): C 175.602 175.602 175.745 -0.143 RESID 43 (L): CA 53.272 53.272 54.407 -1.135 RESID 43 (L): CB 45.274 45.274 41.961 3.313 RESID 43 (L): H 8.926 8.926 8.787 0.138 RESID 44 (I): N 123.154 123.154 124.504 -1.350 RESID 44 (I): HA 5.112 5.112 4.640 0.472 RESID 44 (I): C 175.539 175.539 173.679 1.860 RESID 44 (I): CA 58.541 58.541 60.769 -2.228 RESID 44 (I): CB 41.357 41.357 41.759 -0.402 RESID 44 (I): H 9.229 9.229 8.398 0.831 RESID 45 (F): N 125.993 125.993 126.987 -0.994 RESID 45 (F): HA 4.993 4.993 5.012 -0.019 RESID 45 (F): C 173.984 173.984 174.660 -0.676 RESID 45 (F): CA 57.392 57.392 56.348 1.044 RESID 45 (F): CB 44.079 44.079 42.721 1.358 RESID 45 (F): H 8.988 8.988 8.749 0.239 RESID 46 (A): N 131.754 131.754 129.426 2.328 RESID 46 (A): HA 3.676 3.676 3.741 -0.065 RESID 46 (A): C 177.431 177.431 176.795 0.636 RESID 46 (A): CA 52.448 52.448 52.675 -0.227 RESID 46 (A): CB 16.765 16.765 17.053 -0.288 RESID 46 (A): H 8.777 8.777 8.679 0.098 RESID 47 (G): N 102.476 102.476 102.769 -0.293 RESID 47 (G): C 172.195 172.195 173.897 -1.702 RESID 47 (G): CA 46.215 46.215 44.744 1.471 RESID 47 (G): H 8.496 8.496 8.302 0.194 RESID 48 (K): N 118.026 118.026 122.340 -4.314 RESID 48 (K): HA 4.650 4.650 4.476 0.174 RESID 48 (K): C 174.462 174.462 175.150 -0.688 RESID 48 (K): CA 54.347 54.347 55.204 -0.857 RESID 48 (K): CB 35.224 35.224 33.788 1.436 RESID 48 (K): H 7.838 7.838 7.663 0.175 RESID 49 (Q): N 121.979 121.979 125.182 -3.203 RESID 49 (Q): HA 4.781 4.781 4.360 0.421 RESID 49 (Q): C 175.644 175.644 175.489 0.155 RESID 49 (Q): CA 54.761 54.761 55.588 -0.827 RESID 49 (Q): CB 30.450 30.450 29.490 0.960 RESID 49 (Q): H 8.794 8.794 8.621 0.173 RESID 50 (L): N 126.623 126.623 126.423 0.200 RESID 50 (L): HA 3.995 3.995 3.654 0.341 RESID 50 (L): C 176.618 176.618 176.211 0.407 RESID 50 (L): CA 54.698 54.698 54.512 0.186 RESID 50 (L): CB 41.067 41.067 42.287 -1.220 RESID 50 (L): H 8.578 8.578 8.056 0.522 RESID 51 (E): N 123.491 123.491 120.860 2.631 RESID 51 (E): HA 4.498 4.498 4.501 -0.003 RESID 51 (E): C 175.448 175.448 176.512 -1.064 RESID 51 (E): CA 55.734 55.734 54.985 0.749 RESID 51 (E): CB 32.008 32.008 32.287 -0.279 RESID 51 (E): H 8.413 8.413 8.667 -0.254 RESID 52 (D): N 120.516 120.516 126.540 -6.024 RESID 52 (D): HA 4.338 4.338 4.415 -0.077 RESID 52 (D): CA 56.735 56.735 58.170 -1.435 RESID 52 (D): CB 40.710 40.710 40.535 0.175 RESID 52 (D): H 8.177 8.177 8.841 -0.664 RESID 53 (G): C 174.769 174.769 174.877 -0.108 RESID 53 (G): CA 45.178 45.178 45.567 -0.389 RESID 54 (R): N 119.448 119.448 119.332 0.116 RESID 54 (R): HA 4.691 4.691 4.422 0.269 RESID 54 (R): C 175.346 175.346 175.556 -0.210 RESID 54 (R): CA 54.363 54.363 55.879 -1.516 RESID 54 (R): CB 32.727 32.727 31.297 1.430 RESID 54 (R): H 7.469 7.469 7.463 0.006 RESID 55 (T): N 108.975 108.975 109.585 -0.610 RESID 55 (T): HA 5.214 5.214 4.644 0.570 RESID 55 (T): C 176.503 176.503 175.776 0.727 RESID 55 (T): CA 59.748 59.748 59.783 -0.035 RESID 55 (T): CB 72.442 72.442 71.506 0.936 RESID 55 (T): H 8.861 8.861 7.974 0.887 RESID 56 (L): N 117.898 117.898 121.229 -3.331 RESID 56 (L): HA 4.027 4.027 3.974 0.053 RESID 56 (L): C 180.695 180.695 178.963 1.732 RESID 56 (L): CA 58.627 58.627 58.446 0.181 RESID 56 (L): CB 40.250 40.250 41.794 -1.544 RESID 56 (L): H 8.210 8.210 8.831 -0.621 RESID 57 (S): N 113.360 113.360 112.866 0.494 RESID 57 (S): HA 4.228 4.228 4.170 0.058 RESID 57 (S): C 178.231 178.231 176.294 1.937 RESID 57 (S): CA 61.123 61.123 60.726 0.397 RESID 57 (S): CB 62.379 62.379 62.762 -0.383 RESID 57 (S): H 8.346 8.346 8.059 0.287 RESID 58 (D): N 124.637 124.637 121.729 2.908 RESID 58 (D): HA 4.257 4.257 4.334 -0.077 RESID 58 (D): C 177.422 177.422 177.127 0.295 RESID 58 (D): CA 57.406 57.406 56.258 1.148 RESID 58 (D): CB 40.387 40.387 40.837 -0.450 RESID 58 (D): H 7.934 7.934 7.674 0.260 RESID 59 (Y): N 115.716 115.716 117.441 -1.725 RESID 59 (Y): HA 4.630 4.630 4.590 0.040 RESID 59 (Y): C 174.684 174.684 175.019 -0.335 RESID 59 (Y): CA 58.393 58.393 57.963 0.430 RESID 59 (Y): CB 40.033 40.033 38.349 1.684 RESID 59 (Y): H 7.251 7.251 7.602 -0.351 RESID 60 (N): N 115.950 115.950 113.761 2.189 RESID 60 (N): HA 4.335 4.335 4.423 -0.088 RESID 60 (N): C 174.293 174.293 174.298 -0.005 RESID 60 (N): CA 54.207 54.207 54.681 -0.474 RESID 60 (N): CB 37.415 37.415 37.264 0.151 RESID 60 (N): H 8.158 8.158 7.733 0.425 RESID 61 (I): N 119.182 119.182 121.001 -1.819 RESID 61 (I): HA 3.345 3.345 3.774 -0.429 RESID 61 (I): C 174.354 174.354 175.529 -1.175 RESID 61 (I): CA 62.785 62.785 61.435 1.350 RESID 61 (I): CB 36.807 36.807 36.349 0.458 RESID 61 (I): H 7.288 7.288 7.759 -0.471 RESID 62 (Q): N 125.061 125.061 127.467 -2.406 RESID 62 (Q): HA 4.473 4.473 4.477 -0.004 RESID 62 (Q): C 175.499 175.499 175.067 0.432 RESID 62 (Q): CA 53.560 53.560 54.191 -0.631 RESID 62 (Q): CB 31.788 31.788 29.709 2.079 RESID 62 (Q): H 7.639 7.639 7.932 -0.293 RESID 63 (K): N 120.334 120.334 118.160 2.174 RESID 63 (K): HA 3.925 3.925 4.058 -0.133 RESID 63 (K): C 176.002 176.002 176.878 -0.876 RESID 63 (K): CA 58.170 58.170 57.922 0.248 RESID 63 (K): CB 32.554 32.554 32.422 0.132 RESID 63 (K): H 8.435 8.435 8.374 0.061 RESID 64 (E): N 115.237 115.237 118.548 -3.311 RESID 64 (E): HA 3.320 3.320 4.145 -0.825 RESID 64 (E): C 175.195 175.195 176.536 -1.341 RESID 64 (E): CA 58.469 58.469 58.426 0.043 RESID 64 (E): CB 26.047 26.047 28.118 -2.071 RESID 64 (E): H 9.287 9.287 8.964 0.323 RESID 65 (S): N 115.316 115.316 116.895 -1.579 RESID 65 (S): HA 4.580 4.580 4.524 0.056 RESID 65 (S): C 171.967 171.967 173.953 -1.986 RESID 65 (S): CA 61.101 61.101 60.187 0.914 RESID 65 (S): CB 64.915 64.915 63.739 1.176 RESID 65 (S): H 7.759 7.759 7.629 0.130 RESID 66 (T): N 117.579 117.579 120.837 -3.258 RESID 66 (T): HA 5.248 5.248 5.717 -0.469 RESID 66 (T): C 173.440 173.440 174.842 -1.402 RESID 66 (T): CA 62.453 62.453 61.658 0.795 RESID 66 (T): CB 70.381 70.381 70.162 0.219 RESID 66 (T): H 8.676 8.676 8.399 0.277 RESID 67 (L): N 127.831 127.831 119.303 8.528 RESID 67 (L): HA 4.984 4.984 5.427 -0.443 RESID 67 (L): C 175.134 175.134 175.240 -0.106 RESID 67 (L): CA 53.969 53.969 53.124 0.845 RESID 67 (L): CB 44.366 44.366 45.087 -0.721 RESID 67 (L): H 9.337 9.337 8.425 0.912 RESID 68 (H): N 119.168 119.168 117.863 1.305 RESID 68 (H): HA 5.332 5.332 5.638 -0.306 RESID 68 (H): CA 56.481 56.481 55.130 1.351 RESID 68 (H): CB 32.569 32.569 32.615 -0.047 RESID 68 (H): H 9.125 9.125 8.534 0.591 RESID 69 (L): N 124.015 124.015 123.950 0.065 RESID 69 (L): HA 5.091 5.091 5.289 -0.198 RESID 69 (L): C 174.275 174.275 174.368 -0.093 RESID 69 (L): CA 53.534 53.534 52.913 0.621 RESID 69 (L): CB 44.574 44.574 45.058 -0.484 RESID 69 (L): H 8.516 8.516 8.585 -0.069 RESID 70 (V): N 129.337 129.337 126.037 3.300 RESID 70 (V): HA 4.118 4.118 4.464 -0.346 RESID 70 (V): C 173.580 173.580 174.932 -1.352 RESID 70 (V): CA 61.357 61.357 60.556 0.801 RESID 70 (V): CB 34.702 34.702 33.138 1.564 RESID 70 (V): H 9.221 9.221 8.547 0.674 RESID 71 (L): N 126.166 126.166 127.827 -1.661 RESID 71 (L): HA 5.112 5.112 4.751 0.361 RESID 71 (L): C 177.924 177.924 177.315 0.609 RESID 71 (L): CA 53.799 53.799 55.119 -1.320 RESID 71 (L): CB 42.032 42.032 42.974 -0.942 RESID 71 (L): H 8.465 8.465 8.651 -0.186 RESID 72 (R): N 124.879 124.879 120.071 4.808 RESID 72 (R): HA 4.315 4.315 4.463 -0.148 RESID 72 (R): C 175.200 175.200 175.311 -0.111 RESID 72 (R): CA 56.108 56.108 55.312 0.796 RESID 72 (R): CB 31.412 31.412 31.387 0.025 RESID 72 (R): H 8.975 8.975 8.437 0.538 RESID 73 (L): N 123.827 123.827 121.706 2.121 RESID 73 (L): HA 4.360 4.360 4.082 0.278 RESID 73 (L): C 177.545 177.545 178.340 -0.795 RESID 73 (L): CA 54.862 54.862 55.712 -0.850 RESID 73 (L): CB 42.349 42.349 40.653 1.696 RESID 73 (L): H 8.168 8.168 8.242 -0.074 RESID 74 (R): N 122.614 122.614 126.301 -3.687 RESID 74 (R): HA 4.256 4.256 4.257 -0.001 RESID 74 (R): C 176.848 176.848 177.589 -0.741 RESID 74 (R): CA 56.534 56.534 57.658 -1.124 RESID 74 (R): CB 30.710 30.710 30.086 0.624 RESID 74 (R): H 8.502 8.502 8.381 0.121 RESID 75 (G): N 111.362 111.362 107.468 3.894 RESID 75 (G): C 173.625 173.625 174.846 -1.221 RESID 75 (G): CA 45.276 45.276 45.691 -0.415 RESID 75 (G): H 8.506 8.506 8.559 -0.053 N HA C CA CB H RESID 2 (Q): 2.760 -0.234 0.566 -0.037 -0.799 -0.274 RESID 3 (I): -2.150 -0.243 -0.734 0.312 0.669 0.349 RESID 4 (F): -2.294 0.722 -0.217 -1.553 0.844 0.362 RESID 5 (V): -2.773 0.402 0.125 -1.127 -0.246 0.393 RESID 6 (K): 0.530 -0.164 1.204 0.521 -0.530 0.269 RESID 7 (T): -0.558 0.333 0.998 -0.685 0.182 0.596 RESID 8 (L): -0.018 0.245 -0.593 -0.627 -0.481 0.882 RESID 9 (T): -1.401 0.200 -0.309 -1.304 -0.310 -0.197 RESID 10 (G): -2.053 ----- 0.682 1.231 ----- -0.010 RESID 11 (K): 2.526 -0.080 0.301 0.616 -0.066 -0.495 RESID 12 (T): 5.075 -0.014 -0.737 -0.231 -0.186 0.392 RESID 13 (I): 1.533 0.014 0.409 -0.395 1.166 0.496 RESID 14 (T): -1.842 -0.136 0.097 0.320 0.123 0.440 RESID 15 (L): -0.672 0.071 -1.279 0.546 2.745 0.829 RESID 16 (E): 0.784 -0.309 0.548 0.017 0.752 -0.294 RESID 17 (V): -0.353 0.068 -0.502 -0.046 1.316 0.639 RESID 18 (E): -0.722 0.236 ----- -0.184 2.087 -0.206 RESID 19 (P): ----- -0.235 -2.148 0.250 -0.090 ----- RESID 20 (S): -6.523 -0.003 -0.061 0.377 1.030 -0.759 RESID 21 (D): 1.245 0.051 0.325 0.101 -0.959 0.473 RESID 22 (T): -1.105 0.361 2.449 -1.902 0.708 -0.048 RESID 23 (I): -5.672 -0.152 ----- -1.426 -3.080 -0.358 RESID 24 (E): ----- -0.093 0.152 0.901 -0.694 ----- RESID 25 (N): 3.737 -0.037 0.483 -0.123 -0.236 0.311 RESID 26 (V): 2.118 -0.148 0.061 0.421 -0.840 0.193 RESID 27 (K): 0.314 0.497 2.174 0.064 1.906 0.479 RESID 28 (A): 0.653 0.047 0.360 0.227 -0.381 0.256 RESID 29 (K): 2.295 0.095 1.413 1.930 1.478 0.491 RESID 30 (I): 1.012 -0.182 0.705 0.955 -0.689 0.426 RESID 31 (Q): 3.809 -0.280 0.930 1.102 -0.688 0.705 RESID 32 (D): 2.059 -0.089 -0.562 0.789 0.305 0.460 RESID 33 (K): -2.462 -0.069 -0.561 0.656 1.002 -0.087 RESID 34 (E): -4.350 0.280 0.317 -2.438 3.239 0.508 RESID 35 (G): 1.821 ----- -0.114 1.018 ----- 0.428 RESID 36 (I): -1.893 -0.214 ----- 0.714 1.136 -1.457 RESID 37 (P): ----- -0.350 ----- -0.018 -0.167 ----- RESID 38 (P): ----- -0.188 0.524 0.651 0.816 ----- RESID 39 (D): -3.125 -0.084 -1.535 -1.269 -1.357 0.208 RESID 40 (Q): -0.192 0.138 -0.470 -1.207 0.807 0.034 RESID 41 (Q): 0.892 -0.959 -0.236 2.348 0.587 -0.223 RESID 42 (R): 0.745 -0.188 -0.358 0.939 -1.238 0.187 RESID 43 (L): -1.674 0.797 -0.143 -1.135 3.313 0.138 RESID 44 (I): -1.350 0.472 1.860 -2.228 -0.402 0.831 RESID 45 (F): -0.994 -0.019 -0.676 1.044 1.358 0.239 RESID 46 (A): 2.328 -0.065 0.636 -0.227 -0.288 0.098 RESID 47 (G): -0.293 ----- -1.702 1.471 ----- 0.194 RESID 48 (K): -4.314 0.174 -0.688 -0.857 1.436 0.175 RESID 49 (Q): -3.203 0.421 0.155 -0.827 0.960 0.173 RESID 50 (L): 0.200 0.341 0.407 0.186 -1.220 0.522 RESID 51 (E): 2.631 -0.003 -1.064 0.749 -0.279 -0.254 RESID 52 (D): -6.024 -0.077 ----- -1.435 0.175 -0.664 RESID 53 (G): ----- ----- -0.108 -0.389 ----- ----- RESID 54 (R): 0.116 0.269 -0.210 -1.516 1.430 0.006 RESID 55 (T): -0.610 0.570 0.727 -0.035 0.936 0.887 RESID 56 (L): -3.331 0.053 1.732 0.181 -1.544 -0.621 RESID 57 (S): 0.494 0.058 1.937 0.397 -0.383 0.287 RESID 58 (D): 2.908 -0.077 0.295 1.148 -0.450 0.260 RESID 59 (Y): -1.725 0.040 -0.335 0.430 1.684 -0.351 RESID 60 (N): 2.189 -0.088 -0.005 -0.474 0.151 0.425 RESID 61 (I): -1.819 -0.429 -1.175 1.350 0.458 -0.471 RESID 62 (Q): -2.406 -0.004 0.432 -0.631 2.079 -0.293 RESID 63 (K): 2.174 -0.133 -0.876 0.248 0.132 0.061 RESID 64 (E): -3.311 -0.825 -1.341 0.043 -2.071 0.323 RESID 65 (S): -1.579 0.056 -1.986 0.914 1.176 0.130 RESID 66 (T): -3.258 -0.469 -1.402 0.795 0.219 0.277 RESID 67 (L): 8.528 -0.443 -0.106 0.845 -0.721 0.912 RESID 68 (H): 1.305 -0.306 ----- 1.351 -0.047 0.591 RESID 69 (L): 0.065 -0.198 -0.093 0.621 -0.484 -0.069 RESID 70 (V): 3.300 -0.346 -1.352 0.801 1.564 0.674 RESID 71 (L): -1.661 0.361 0.609 -1.320 -0.942 -0.186 RESID 72 (R): 4.808 -0.148 -0.111 0.796 0.025 0.538 RESID 73 (L): 2.121 0.278 -0.795 -0.850 1.696 -0.074 RESID 74 (R): -3.687 -0.001 -0.741 -1.124 0.624 0.121 RESID 75 (G): 3.894 ----- -1.221 -0.415 ----- -0.053 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 70 Average Difference: 0.170 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 80 Average Difference: -0.010 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 69 Average Difference: 0.081 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 75 Average Difference: -0.045 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 70 Average Difference: -0.302 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 70 Average Difference: -0.176 +/- 0.446 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.065 120.065 123.185 -3.120 RESID 1 (M): HA 4.646 4.646 4.767 -0.121 RESID 1 (M): C 172.845 172.845 175.180 -2.335 RESID 1 (M): CA 54.639 54.639 52.668 1.971 RESID 1 (M): CB 35.102 35.102 33.568 1.534 RESID 1 (M): H 9.144 9.144 8.510 0.634 RESID 2 (Q): N 120.901 120.901 120.894 0.007 RESID 2 (Q): HA 5.363 5.363 5.438 -0.075 RESID 2 (Q): C 176.031 176.031 175.898 0.133 RESID 2 (Q): CA 54.298 54.298 54.808 -0.510 RESID 2 (Q): CB 30.846 30.846 29.734 1.112 RESID 2 (Q): H 8.374 8.374 8.528 -0.154 RESID 3 (I): N 114.155 114.155 118.123 -3.968 RESID 3 (I): HA 4.155 4.155 4.368 -0.213 RESID 3 (I): C 172.420 172.420 173.563 -1.143 RESID 3 (I): CA 59.485 59.485 59.185 0.300 RESID 3 (I): CB 41.975 41.975 40.946 1.030 RESID 3 (I): H 8.304 8.304 7.889 0.415 RESID 4 (F): N 118.637 118.637 122.962 -4.325 RESID 4 (F): HA 5.491 5.491 4.906 0.585 RESID 4 (F): C 174.783 174.783 174.923 -0.140 RESID 4 (F): CA 55.216 55.216 56.560 -1.344 RESID 4 (F): CB 41.068 41.068 39.535 1.533 RESID 4 (F): H 8.591 8.591 8.333 0.258 RESID 5 (V): N 122.329 122.329 125.907 -3.578 RESID 5 (V): HA 4.687 4.687 4.663 0.024 RESID 5 (V): C 174.507 174.507 175.263 -0.756 RESID 5 (V): CA 60.687 60.687 61.585 -0.898 RESID 5 (V): CB 33.524 33.524 32.328 1.196 RESID 5 (V): H 9.353 9.353 8.981 0.372 RESID 6 (K): N 128.507 128.507 129.989 -1.482 RESID 6 (K): HA 5.447 5.447 5.125 0.322 RESID 6 (K): C 177.564 177.564 176.616 0.948 RESID 6 (K): CA 54.528 54.528 54.522 0.006 RESID 6 (K): CB 35.446 35.446 33.912 1.534 RESID 6 (K): H 9.143 9.143 8.931 0.212 RESID 7 (T): N 115.899 115.899 117.241 -1.342 RESID 7 (T): HA 5.172 5.172 4.816 0.356 RESID 7 (T): C 177.067 177.067 176.670 0.397 RESID 7 (T): CA 60.535 60.535 61.430 -0.895 RESID 7 (T): CB 70.474 70.474 69.882 0.592 RESID 7 (T): H 8.903 8.903 8.533 0.370 RESID 8 (L): N 119.810 119.810 120.756 -0.946 RESID 8 (L): HA 4.417 4.417 4.257 0.160 RESID 8 (L): C 178.319 178.319 178.307 0.012 RESID 8 (L): CA 56.884 56.884 56.961 -0.076 RESID 8 (L): CB 40.955 40.955 41.507 -0.552 RESID 8 (L): H 9.348 9.348 8.572 0.776 RESID 9 (T): N 104.851 104.851 106.796 -1.945 RESID 9 (T): HA 4.463 4.463 4.311 0.152 RESID 9 (T): C 175.508 175.508 175.765 -0.257 RESID 9 (T): CA 61.082 61.082 61.767 -0.686 RESID 9 (T): CB 68.889 68.889 68.607 0.282 RESID 9 (T): H 7.634 7.634 7.656 -0.022 RESID 10 (G): N 108.799 108.799 110.311 -1.512 RESID 10 (G): C 174.073 174.073 173.215 0.858 RESID 10 (G): CA 45.887 45.887 45.142 0.745 RESID 10 (G): H 7.672 7.672 7.735 -0.063 RESID 11 (K): N 123.011 123.011 120.700 2.311 RESID 11 (K): HA 4.387 4.387 4.585 -0.198 RESID 11 (K): C 175.797 175.797 175.194 0.603 RESID 11 (K): CA 56.519 56.519 55.133 1.386 RESID 11 (K): CB 33.470 33.470 34.129 -0.659 RESID 11 (K): H 7.483 7.483 7.536 -0.053 RESID 12 (T): N 121.542 121.542 117.973 3.569 RESID 12 (T): HA 5.022 5.022 4.489 0.533 RESID 12 (T): C 173.927 173.927 173.951 -0.024 RESID 12 (T): CA 62.410 62.410 62.244 0.166 RESID 12 (T): CB 69.978 69.978 70.005 -0.027 RESID 12 (T): H 8.701 8.701 8.415 0.286 RESID 13 (I): N 129.326 129.326 130.058 -0.732 RESID 13 (I): HA 4.410 4.410 4.346 0.064 RESID 13 (I): C 175.089 175.089 174.692 0.397 RESID 13 (I): CA 60.205 60.205 60.178 0.027 RESID 13 (I): CB 40.989 40.989 39.147 1.842 RESID 13 (I): H 9.673 9.673 8.730 0.943 RESID 14 (T): N 122.917 122.917 125.491 -2.574 RESID 14 (T): HA 4.902 4.902 4.748 0.154 RESID 14 (T): C 173.735 173.735 173.567 0.168 RESID 14 (T): CA 62.295 62.295 62.531 -0.236 RESID 14 (T): CB 69.562 69.562 69.133 0.428 RESID 14 (T): H 8.788 8.788 8.545 0.243 RESID 15 (L): N 125.286 125.286 125.606 -0.320 RESID 15 (L): HA 4.761 4.761 4.635 0.126 RESID 15 (L): C 174.822 174.822 175.626 -0.804 RESID 15 (L): CA 52.774 52.774 52.426 0.348 RESID 15 (L): CB 46.774 46.774 44.073 2.701 RESID 15 (L): H 8.738 8.738 8.151 0.587 RESID 16 (E): N 122.011 122.011 122.138 -0.127 RESID 16 (E): HA 4.874 4.874 4.746 0.128 RESID 16 (E): C 175.895 175.895 175.081 0.814 RESID 16 (E): CA 55.463 55.463 55.330 0.133 RESID 16 (E): CB 30.423 30.423 29.932 0.491 RESID 16 (E): H 8.193 8.193 8.382 -0.189 RESID 17 (V): N 116.809 116.809 117.360 -0.551 RESID 17 (V): HA 4.723 4.723 4.656 0.067 RESID 17 (V): C 173.790 173.790 174.273 -0.483 RESID 17 (V): CA 58.699 58.699 58.769 -0.070 RESID 17 (V): CB 36.531 36.531 35.406 1.125 RESID 17 (V): H 8.812 8.812 8.459 0.353 RESID 18 (E): N 118.350 118.350 119.967 -1.617 RESID 18 (E): HA 4.936 4.936 4.735 0.201 RESID 18 (E): CA 53.469 53.469 53.448 0.021 RESID 18 (E): CB 31.329 31.329 29.689 1.640 RESID 18 (E): H 8.549 8.549 8.619 -0.070 RESID 19 (P): HA 4.083 4.083 4.262 -0.179 RESID 19 (P): C 175.250 175.250 177.980 -2.730 RESID 19 (P): CA 65.476 65.476 65.605 -0.129 RESID 19 (P): CB 31.840 31.840 32.031 -0.191 RESID 20 (S): N 103.757 103.757 110.239 -6.482 RESID 20 (S): HA 4.342 4.342 4.439 -0.097 RESID 20 (S): C 174.574 174.574 174.660 -0.086 RESID 20 (S): CA 57.351 57.351 56.806 0.545 RESID 20 (S): CB 63.368 63.368 62.876 0.492 RESID 20 (S): H 7.071 7.071 8.082 -1.011 RESID 21 (D): N 123.881 123.881 122.196 1.685 RESID 21 (D): HA 4.643 4.643 4.572 0.071 RESID 21 (D): C 176.320 176.320 176.508 -0.188 RESID 21 (D): CA 55.976 55.976 56.064 -0.088 RESID 21 (D): CB 40.935 40.935 42.437 -1.502 RESID 21 (D): H 8.019 8.019 7.493 0.526 RESID 22 (T): N 109.189 109.189 110.351 -1.162 RESID 22 (T): HA 4.879 4.879 4.482 0.397 RESID 22 (T): C 176.720 176.720 174.020 2.700 RESID 22 (T): CA 59.607 59.607 61.005 -1.398 RESID 22 (T): CB 71.138 71.138 70.313 0.825 RESID 22 (T): H 7.872 7.872 7.852 0.020 RESID 23 (I): N 121.391 121.391 126.225 -4.834 RESID 23 (I): HA 3.611 3.611 3.796 -0.185 RESID 23 (I): CA 62.184 62.184 63.337 -1.153 RESID 23 (I): CB 34.272 34.272 37.277 -3.005 RESID 23 (I): H 8.581 8.581 8.958 -0.377 RESID 24 (E): HA 3.861 3.861 3.947 -0.086 RESID 24 (E): C 178.944 178.944 178.836 0.108 RESID 24 (E): CA 60.514 60.514 59.635 0.879 RESID 24 (E): CB 28.719 28.719 29.385 -0.666 RESID 25 (N): N 121.433 121.433 117.777 3.656 RESID 25 (N): HA 4.521 4.521 4.556 -0.035 RESID 25 (N): C 178.260 178.260 177.785 0.475 RESID 25 (N): CA 55.941 55.941 56.074 -0.133 RESID 25 (N): CB 38.342 38.342 38.562 -0.221 RESID 25 (N): H 7.920 7.920 7.633 0.287 RESID 26 (V): N 122.450 122.450 120.061 2.389 RESID 26 (V): HA 3.360 3.360 3.549 -0.189 RESID 26 (V): C 177.758 177.758 177.638 0.120 RESID 26 (V): CA 67.678 67.678 66.409 1.269 RESID 26 (V): CB 30.844 30.844 31.231 -0.387 RESID 26 (V): H 8.129 8.129 7.882 0.247 RESID 27 (K): N 119.093 119.093 118.476 0.617 RESID 27 (K): HA 4.607 4.607 4.306 0.301 RESID 27 (K): C 180.552 180.552 178.704 1.848 RESID 27 (K): CA 59.233 59.233 59.088 0.145 RESID 27 (K): CB 33.744 33.744 31.850 1.894 RESID 27 (K): H 8.606 8.606 8.269 0.337 RESID 28 (A): N 123.538 123.538 122.950 0.588 RESID 28 (A): HA 4.141 4.141 4.060 0.081 RESID 28 (A): C 180.203 180.203 179.459 0.744 RESID 28 (A): CA 55.264 55.264 54.901 0.363 RESID 28 (A): CB 17.759 17.759 18.380 -0.620 RESID 28 (A): H 8.018 8.018 7.607 0.411 RESID 29 (K): N 120.634 120.634 118.828 1.806 RESID 29 (K): HA 4.169 4.169 4.013 0.156 RESID 29 (K): C 180.295 180.295 178.919 1.376 RESID 29 (K): CA 59.799 59.799 58.416 1.383 RESID 29 (K): CB 33.413 33.413 32.046 1.367 RESID 29 (K): H 7.970 7.970 7.679 0.291 RESID 30 (I): N 121.554 121.554 120.198 1.356 RESID 30 (I): HA 3.465 3.465 3.667 -0.202 RESID 30 (I): C 178.109 178.109 177.356 0.753 RESID 30 (I): CA 66.240 66.240 65.230 1.010 RESID 30 (I): CB 36.819 36.819 37.669 -0.850 RESID 30 (I): H 8.277 8.277 7.910 0.367 RESID 31 (Q): N 123.668 123.668 119.176 4.492 RESID 31 (Q): HA 3.805 3.805 4.149 -0.344 RESID 31 (Q): C 178.933 178.933 178.276 0.657 RESID 31 (Q): CA 60.057 60.057 58.739 1.319 RESID 31 (Q): CB 27.806 27.806 28.410 -0.604 RESID 31 (Q): H 8.533 8.533 7.771 0.762 RESID 32 (D): N 120.284 120.284 118.613 1.671 RESID 32 (D): HA 4.299 4.299 4.447 -0.148 RESID 32 (D): C 177.413 177.413 177.387 0.026 RESID 32 (D): CA 57.518 57.518 56.626 0.892 RESID 32 (D): CB 41.119 41.119 40.972 0.147 RESID 32 (D): H 8.183 8.183 7.853 0.330 RESID 33 (K): N 115.735 115.735 119.416 -3.681 RESID 33 (K): HA 4.255 4.255 4.273 -0.018 RESID 33 (K): C 177.920 177.920 178.368 -0.448 RESID 33 (K): CA 58.388 58.388 57.667 0.721 RESID 33 (K): CB 34.010 34.010 32.870 1.140 RESID 33 (K): H 7.519 7.519 7.474 0.045 RESID 34 (E): N 113.992 113.992 117.785 -3.793 RESID 34 (E): HA 4.545 4.545 4.332 0.213 RESID 34 (E): C 177.854 177.854 177.913 -0.059 RESID 34 (E): CA 55.330 55.330 56.618 -1.288 RESID 34 (E): CB 33.286 33.286 30.297 2.990 RESID 34 (E): H 8.664 8.664 7.984 0.680 RESID 35 (G): N 109.282 109.282 108.164 1.118 RESID 35 (G): C 173.957 173.957 174.163 -0.206 RESID 35 (G): CA 45.960 45.960 45.198 0.762 RESID 35 (G): H 8.517 8.517 7.838 0.679 RESID 36 (I): N 120.580 120.580 123.194 -2.614 RESID 36 (I): HA 4.359 4.359 4.419 -0.060 RESID 36 (I): CA 57.857 57.857 57.296 0.561 RESID 36 (I): CB 40.555 40.555 38.778 1.777 RESID 36 (I): H 6.130 6.130 7.703 -1.573 RESID 37 (P): HA 4.605 4.605 4.827 -0.222 RESID 37 (P): CA 61.614 61.614 61.653 -0.039 RESID 37 (P): CB 31.683 31.683 31.186 0.497 RESID 38 (P): HA 4.102 4.102 4.201 -0.099 RESID 38 (P): C 178.383 178.383 177.367 1.016 RESID 38 (P): CA 66.064 66.064 65.245 0.819 RESID 38 (P): CB 32.891 32.891 31.634 1.257 RESID 39 (D): N 113.741 113.741 115.955 -2.214 RESID 39 (D): HA 4.358 4.358 4.460 -0.102 RESID 39 (D): C 177.038 177.038 177.509 -0.471 RESID 39 (D): CA 55.686 55.686 56.287 -0.601 RESID 39 (D): CB 39.711 39.711 40.868 -1.157 RESID 39 (D): H 8.538 8.538 8.306 0.232 RESID 40 (Q): N 117.382 117.382 116.857 0.525 RESID 40 (Q): HA 4.436 4.436 4.434 0.002 RESID 40 (Q): C 175.221 175.221 175.371 -0.150 RESID 40 (Q): CA 55.517 55.517 56.261 -0.745 RESID 40 (Q): CB 30.278 30.278 30.004 0.274 RESID 40 (Q): H 7.799 7.799 7.765 0.034 RESID 41 (Q): N 117.867 117.867 118.055 -0.188 RESID 41 (Q): HA 4.080 4.080 4.806 -0.726 RESID 41 (Q): C 175.508 175.508 176.075 -0.567 RESID 41 (Q): CA 56.774 56.774 54.702 2.072 RESID 41 (Q): CB 30.787 30.787 29.952 0.835 RESID 41 (Q): H 7.453 7.453 7.850 -0.397 RESID 42 (R): N 124.860 124.860 121.479 3.381 RESID 42 (R): HA 4.464 4.464 4.547 -0.083 RESID 42 (R): C 174.052 174.052 174.440 -0.388 RESID 42 (R): CA 55.288 55.288 55.059 0.230 RESID 42 (R): CB 32.241 32.241 33.978 -1.737 RESID 42 (R): H 8.706 8.706 8.213 0.493 RESID 43 (L): N 125.126 125.126 126.145 -1.019 RESID 43 (L): HA 5.368 5.368 4.649 0.720 RESID 43 (L): C 175.602 175.602 175.413 0.189 RESID 43 (L): CA 53.272 53.272 54.299 -1.027 RESID 43 (L): CB 45.274 45.274 42.941 2.333 RESID 43 (L): H 8.926 8.926 8.563 0.363 RESID 44 (I): N 123.154 123.154 123.870 -0.716 RESID 44 (I): HA 5.112 5.112 4.911 0.201 RESID 44 (I): C 175.539 175.539 173.841 1.698 RESID 44 (I): CA 58.541 58.541 60.571 -2.030 RESID 44 (I): CB 41.357 41.357 41.080 0.277 RESID 44 (I): H 9.229 9.229 8.668 0.561 RESID 45 (F): N 125.993 125.993 127.153 -1.160 RESID 45 (F): HA 4.993 4.993 4.951 0.042 RESID 45 (F): C 173.984 173.984 174.891 -0.907 RESID 45 (F): CA 57.392 57.392 56.504 0.888 RESID 45 (F): CB 44.079 44.079 42.968 1.111 RESID 45 (F): H 8.988 8.988 8.421 0.567 RESID 46 (A): N 131.754 131.754 129.445 2.309 RESID 46 (A): HA 3.676 3.676 3.793 -0.117 RESID 46 (A): C 177.431 177.431 177.304 0.127 RESID 46 (A): CA 52.448 52.448 52.869 -0.421 RESID 46 (A): CB 16.765 16.765 17.130 -0.365 RESID 46 (A): H 8.777 8.777 8.714 0.063 RESID 47 (G): N 102.476 102.476 102.257 0.219 RESID 47 (G): C 172.195 172.195 174.507 -2.312 RESID 47 (G): CA 46.215 46.215 45.012 1.203 RESID 47 (G): H 8.496 8.496 8.538 -0.042 RESID 48 (K): N 118.026 118.026 118.338 -0.312 RESID 48 (K): HA 4.650 4.650 4.600 0.050 RESID 48 (K): C 174.462 174.462 174.198 0.264 RESID 48 (K): CA 54.347 54.347 54.189 0.158 RESID 48 (K): CB 35.224 35.224 34.968 0.256 RESID 48 (K): H 7.838 7.838 7.626 0.212 RESID 49 (Q): N 121.979 121.979 122.744 -0.765 RESID 49 (Q): HA 4.781 4.781 4.904 -0.123 RESID 49 (Q): C 175.644 175.644 175.639 0.005 RESID 49 (Q): CA 54.761 54.761 55.266 -0.505 RESID 49 (Q): CB 30.450 30.450 29.970 0.480 RESID 49 (Q): H 8.794 8.794 8.510 0.284 RESID 50 (L): N 126.623 126.623 127.123 -0.500 RESID 50 (L): HA 3.995 3.995 3.754 0.241 RESID 50 (L): C 176.618 176.618 175.546 1.072 RESID 50 (L): CA 54.698 54.698 53.565 1.133 RESID 50 (L): CB 41.067 41.067 41.581 -0.514 RESID 50 (L): H 8.578 8.578 8.487 0.091 RESID 51 (E): N 123.491 123.491 125.100 -1.609 RESID 51 (E): HA 4.498 4.498 4.265 0.233 RESID 51 (E): C 175.448 175.448 177.066 -1.618 RESID 51 (E): CA 55.734 55.734 56.135 -0.401 RESID 51 (E): CB 32.008 32.008 31.401 0.608 RESID 51 (E): H 8.413 8.413 8.179 0.234 RESID 52 (D): N 120.516 120.516 126.485 -5.969 RESID 52 (D): HA 4.338 4.338 4.453 -0.115 RESID 52 (D): CA 56.735 56.735 58.397 -1.662 RESID 52 (D): CB 40.710 40.710 40.496 0.214 RESID 52 (D): H 8.177 8.177 8.793 -0.616 RESID 53 (G): C 174.769 174.769 174.970 -0.201 RESID 53 (G): CA 45.178 45.178 45.746 -0.568 RESID 54 (R): N 119.448 119.448 119.271 0.177 RESID 54 (R): HA 4.691 4.691 4.425 0.266 RESID 54 (R): C 175.346 175.346 175.485 -0.139 RESID 54 (R): CA 54.363 54.363 55.908 -1.546 RESID 54 (R): CB 32.727 32.727 30.992 1.735 RESID 54 (R): H 7.469 7.469 7.603 -0.134 RESID 55 (T): N 108.975 108.975 110.392 -1.417 RESID 55 (T): HA 5.214 5.214 4.670 0.544 RESID 55 (T): C 176.503 176.503 175.459 1.044 RESID 55 (T): CA 59.748 59.748 60.246 -0.498 RESID 55 (T): CB 72.442 72.442 71.511 0.931 RESID 55 (T): H 8.861 8.861 8.022 0.839 RESID 56 (L): N 117.898 117.898 121.568 -3.670 RESID 56 (L): HA 4.027 4.027 3.934 0.093 RESID 56 (L): C 180.695 180.695 179.060 1.635 RESID 56 (L): CA 58.627 58.627 58.604 0.023 RESID 56 (L): CB 40.250 40.250 41.720 -1.470 RESID 56 (L): H 8.210 8.210 8.729 -0.519 RESID 57 (S): N 113.360 113.360 113.476 -0.116 RESID 57 (S): HA 4.228 4.228 4.286 -0.058 RESID 57 (S): C 178.231 178.231 176.388 1.843 RESID 57 (S): CA 61.123 61.123 61.138 -0.015 RESID 57 (S): CB 62.379 62.379 62.658 -0.279 RESID 57 (S): H 8.346 8.346 8.099 0.247 RESID 58 (D): N 124.637 124.637 121.886 2.751 RESID 58 (D): HA 4.257 4.257 4.354 -0.097 RESID 58 (D): C 177.422 177.422 177.119 0.303 RESID 58 (D): CA 57.406 57.406 56.329 1.077 RESID 58 (D): CB 40.387 40.387 40.849 -0.461 RESID 58 (D): H 7.934 7.934 7.555 0.379 RESID 59 (Y): N 115.716 115.716 117.386 -1.670 RESID 59 (Y): HA 4.630 4.630 4.561 0.069 RESID 59 (Y): C 174.684 174.684 175.049 -0.365 RESID 59 (Y): CA 58.393 58.393 58.043 0.350 RESID 59 (Y): CB 40.033 40.033 37.944 2.089 RESID 59 (Y): H 7.251 7.251 7.550 -0.299 RESID 60 (N): N 115.950 115.950 113.597 2.353 RESID 60 (N): HA 4.335 4.335 4.415 -0.080 RESID 60 (N): C 174.293 174.293 174.029 0.264 RESID 60 (N): CA 54.207 54.207 54.574 -0.367 RESID 60 (N): CB 37.415 37.415 37.128 0.287 RESID 60 (N): H 8.158 8.158 7.649 0.509 RESID 61 (I): N 119.182 119.182 119.712 -0.530 RESID 61 (I): HA 3.345 3.345 3.656 -0.311 RESID 61 (I): C 174.354 174.354 174.809 -0.455 RESID 61 (I): CA 62.785 62.785 60.997 1.788 RESID 61 (I): CB 36.807 36.807 37.749 -0.942 RESID 61 (I): H 7.288 7.288 7.754 -0.466 RESID 62 (Q): N 125.061 125.061 127.055 -1.994 RESID 62 (Q): HA 4.473 4.473 4.670 -0.197 RESID 62 (Q): C 175.499 175.499 174.652 0.847 RESID 62 (Q): CA 53.560 53.560 53.535 0.025 RESID 62 (Q): CB 31.788 31.788 30.721 1.067 RESID 62 (Q): H 7.639 7.639 8.356 -0.717 RESID 63 (K): N 120.334 120.334 118.671 1.663 RESID 63 (K): HA 3.925 3.925 4.072 -0.147 RESID 63 (K): C 176.002 176.002 176.697 -0.695 RESID 63 (K): CA 58.170 58.170 57.975 0.195 RESID 63 (K): CB 32.554 32.554 32.009 0.545 RESID 63 (K): H 8.435 8.435 8.459 -0.024 RESID 64 (E): N 115.237 115.237 117.950 -2.713 RESID 64 (E): HA 3.320 3.320 4.139 -0.819 RESID 64 (E): C 175.195 175.195 175.907 -0.712 RESID 64 (E): CA 58.469 58.469 57.673 0.796 RESID 64 (E): CB 26.047 26.047 28.826 -2.779 RESID 64 (E): H 9.287 9.287 8.818 0.469 RESID 65 (S): N 115.316 115.316 116.118 -0.802 RESID 65 (S): HA 4.580 4.580 4.577 0.003 RESID 65 (S): C 171.967 171.967 174.210 -2.243 RESID 65 (S): CA 61.101 61.101 60.029 1.072 RESID 65 (S): CB 64.915 64.915 63.831 1.084 RESID 65 (S): H 7.759 7.759 7.596 0.163 RESID 66 (T): N 117.579 117.579 120.133 -2.554 RESID 66 (T): HA 5.248 5.248 5.580 -0.332 RESID 66 (T): C 173.440 173.440 174.447 -1.007 RESID 66 (T): CA 62.453 62.453 61.764 0.689 RESID 66 (T): CB 70.381 70.381 69.693 0.688 RESID 66 (T): H 8.676 8.676 8.423 0.253 RESID 67 (L): N 127.831 127.831 121.554 6.277 RESID 67 (L): HA 4.984 4.984 5.109 -0.125 RESID 67 (L): C 175.134 175.134 175.113 0.021 RESID 67 (L): CA 53.969 53.969 53.504 0.465 RESID 67 (L): CB 44.366 44.366 45.462 -1.096 RESID 67 (L): H 9.337 9.337 8.385 0.952 RESID 68 (H): N 119.168 119.168 118.630 0.538 RESID 68 (H): HA 5.332 5.332 5.495 -0.163 RESID 68 (H): CA 56.481 56.481 55.790 0.691 RESID 68 (H): CB 32.569 32.569 31.815 0.754 RESID 68 (H): H 9.125 9.125 8.389 0.736 RESID 69 (L): N 124.015 124.015 122.371 1.644 RESID 69 (L): HA 5.091 5.091 5.349 -0.258 RESID 69 (L): C 174.275 174.275 174.595 -0.320 RESID 69 (L): CA 53.534 53.534 53.362 0.172 RESID 69 (L): CB 44.574 44.574 45.124 -0.550 RESID 69 (L): H 8.516 8.516 8.550 -0.034 RESID 70 (V): N 129.337 129.337 126.599 2.738 RESID 70 (V): HA 4.118 4.118 4.274 -0.156 RESID 70 (V): C 173.580 173.580 174.891 -1.311 RESID 70 (V): CA 61.357 61.357 61.410 -0.053 RESID 70 (V): CB 34.702 34.702 32.626 2.076 RESID 70 (V): H 9.221 9.221 8.653 0.568 RESID 71 (L): N 126.166 126.166 127.922 -1.756 RESID 71 (L): HA 5.112 5.112 4.624 0.488 RESID 71 (L): C 177.924 177.924 176.895 1.029 RESID 71 (L): CA 53.799 53.799 55.189 -1.390 RESID 71 (L): CB 42.032 42.032 42.982 -0.950 RESID 71 (L): H 8.465 8.465 8.629 -0.164 RESID 72 (R): N 124.879 124.879 121.383 3.496 RESID 72 (R): HA 4.315 4.315 4.405 -0.090 RESID 72 (R): C 175.200 175.200 175.570 -0.370 RESID 72 (R): CA 56.108 56.108 55.996 0.112 RESID 72 (R): CB 31.412 31.412 31.505 -0.092 RESID 72 (R): H 8.975 8.975 8.334 0.641 RESID 73 (L): N 123.827 123.827 117.150 6.677 RESID 73 (L): HA 4.360 4.360 4.198 0.162 RESID 73 (L): C 177.545 177.545 177.811 -0.266 RESID 73 (L): CA 54.862 54.862 55.625 -0.763 RESID 73 (L): CB 42.349 42.349 39.597 2.752 RESID 73 (L): H 8.168 8.168 8.414 -0.246 RESID 74 (R): N 122.614 122.614 120.030 2.584 RESID 74 (R): HA 4.256 4.256 4.179 0.077 RESID 74 (R): C 176.848 176.848 177.301 -0.453 RESID 74 (R): CA 56.534 56.534 57.739 -1.205 RESID 74 (R): CB 30.710 30.710 30.164 0.546 RESID 74 (R): H 8.502 8.502 8.112 0.390 RESID 75 (G): N 111.362 111.362 105.610 5.752 RESID 75 (G): C 173.625 173.625 173.999 -0.374 RESID 75 (G): CA 45.276 45.276 44.525 0.751 RESID 75 (G): H 8.506 8.506 8.366 0.140 N HA C CA CB H RESID 2 (Q): 0.007 -0.075 0.133 -0.510 1.112 -0.154 RESID 3 (I): -3.968 -0.213 -1.143 0.300 1.030 0.415 RESID 4 (F): -4.325 0.585 -0.140 -1.344 1.533 0.258 RESID 5 (V): -3.578 0.024 -0.756 -0.898 1.196 0.372 RESID 6 (K): -1.482 0.322 0.948 0.006 1.534 0.212 RESID 7 (T): -1.342 0.356 0.397 -0.895 0.592 0.370 RESID 8 (L): -0.946 0.160 0.012 -0.076 -0.552 0.776 RESID 9 (T): -1.945 0.152 -0.257 -0.686 0.282 -0.022 RESID 10 (G): -1.512 ----- 0.858 0.745 ----- -0.063 RESID 11 (K): 2.311 -0.198 0.603 1.386 -0.659 -0.053 RESID 12 (T): 3.569 0.533 -0.024 0.166 -0.027 0.286 RESID 13 (I): -0.732 0.064 0.397 0.027 1.842 0.943 RESID 14 (T): -2.574 0.154 0.168 -0.236 0.428 0.243 RESID 15 (L): -0.320 0.126 -0.804 0.348 2.701 0.587 RESID 16 (E): -0.127 0.128 0.814 0.133 0.491 -0.189 RESID 17 (V): -0.551 0.067 -0.483 -0.070 1.125 0.353 RESID 18 (E): -1.617 0.201 ----- 0.021 1.640 -0.070 RESID 19 (P): ----- -0.179 -2.730 -0.129 -0.191 ----- RESID 20 (S): -6.482 -0.097 -0.086 0.545 0.492 -1.011 RESID 21 (D): 1.685 0.071 -0.188 -0.088 -1.502 0.526 RESID 22 (T): -1.162 0.397 2.700 -1.398 0.825 0.020 RESID 23 (I): -4.834 -0.185 ----- -1.153 -3.005 -0.377 RESID 24 (E): ----- -0.086 0.108 0.879 -0.666 ----- RESID 25 (N): 3.656 -0.035 0.475 -0.133 -0.221 0.287 RESID 26 (V): 2.389 -0.189 0.120 1.269 -0.387 0.247 RESID 27 (K): 0.617 0.301 1.848 0.145 1.894 0.337 RESID 28 (A): 0.588 0.081 0.744 0.363 -0.620 0.411 RESID 29 (K): 1.806 0.156 1.376 1.383 1.367 0.291 RESID 30 (I): 1.356 -0.202 0.753 1.010 -0.850 0.367 RESID 31 (Q): 4.492 -0.344 0.657 1.319 -0.604 0.762 RESID 32 (D): 1.671 -0.148 0.026 0.892 0.147 0.330 RESID 33 (K): -3.681 -0.018 -0.448 0.721 1.140 0.045 RESID 34 (E): -3.793 0.213 -0.059 -1.288 2.990 0.680 RESID 35 (G): 1.118 ----- -0.206 0.762 ----- 0.679 RESID 36 (I): -2.614 -0.060 ----- 0.561 1.777 -1.573 RESID 37 (P): ----- -0.222 ----- -0.039 0.497 ----- RESID 38 (P): ----- -0.099 1.016 0.819 1.257 ----- RESID 39 (D): -2.214 -0.102 -0.471 -0.601 -1.157 0.232 RESID 40 (Q): 0.525 0.002 -0.150 -0.745 0.274 0.034 RESID 41 (Q): -0.188 -0.726 -0.567 2.072 0.835 -0.397 RESID 42 (R): 3.381 -0.083 -0.388 0.230 -1.737 0.493 RESID 43 (L): -1.019 0.720 0.189 -1.027 2.333 0.363 RESID 44 (I): -0.716 0.201 1.698 -2.030 0.277 0.561 RESID 45 (F): -1.160 0.042 -0.907 0.888 1.111 0.567 RESID 46 (A): 2.309 -0.117 0.127 -0.421 -0.365 0.063 RESID 47 (G): 0.219 ----- -2.312 1.203 ----- -0.042 RESID 48 (K): -0.312 0.050 0.264 0.158 0.256 0.212 RESID 49 (Q): -0.765 -0.123 0.005 -0.505 0.480 0.284 RESID 50 (L): -0.500 0.241 1.072 1.133 -0.514 0.091 RESID 51 (E): -1.609 0.233 -1.618 -0.401 0.608 0.234 RESID 52 (D): -5.969 -0.115 ----- -1.662 0.214 -0.616 RESID 53 (G): ----- ----- -0.201 -0.568 ----- ----- RESID 54 (R): 0.177 0.266 -0.139 -1.546 1.735 -0.134 RESID 55 (T): -1.417 0.544 1.044 -0.498 0.931 0.839 RESID 56 (L): -3.670 0.093 1.635 0.023 -1.470 -0.519 RESID 57 (S): -0.116 -0.058 1.843 -0.015 -0.279 0.247 RESID 58 (D): 2.751 -0.097 0.303 1.077 -0.461 0.379 RESID 59 (Y): -1.670 0.069 -0.365 0.350 2.089 -0.299 RESID 60 (N): 2.353 -0.080 0.264 -0.367 0.287 0.509 RESID 61 (I): -0.530 -0.311 -0.455 1.788 -0.942 -0.466 RESID 62 (Q): -1.994 -0.197 0.847 0.025 1.067 -0.717 RESID 63 (K): 1.663 -0.147 -0.695 0.195 0.545 -0.024 RESID 64 (E): -2.713 -0.819 -0.712 0.796 -2.779 0.469 RESID 65 (S): -0.802 0.003 -2.243 1.072 1.084 0.163 RESID 66 (T): -2.554 -0.332 -1.007 0.689 0.688 0.253 RESID 67 (L): 6.277 -0.125 0.021 0.465 -1.096 0.952 RESID 68 (H): 0.538 -0.163 ----- 0.691 0.754 0.736 RESID 69 (L): 1.644 -0.258 -0.320 0.172 -0.550 -0.034 RESID 70 (V): 2.738 -0.156 -1.311 -0.053 2.076 0.568 RESID 71 (L): -1.756 0.488 1.029 -1.390 -0.950 -0.164 RESID 72 (R): 3.496 -0.090 -0.370 0.112 -0.092 0.641 RESID 73 (L): 6.677 0.162 -0.266 -0.763 2.752 -0.246 RESID 74 (R): 2.584 0.077 -0.453 -1.205 0.546 0.390 RESID 75 (G): 5.752 ----- -0.374 0.751 ----- 0.140 DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 70 Average Difference: 0.200 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 80 Average Difference: -0.027 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 69 Average Difference: 0.007 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 75 Average Difference: -0.092 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 70 Average Difference: -0.410 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 70 Average Difference: -0.181 +/- 0.448 ppm