For BMRB entry 25819: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.203 -0.926 RESID 2 (P): CA 61.221 61.221 62.611 -1.391 RESID 2 (P): CB 31.416 31.416 32.946 -1.530 RESID 3 (A): N 123.804 123.804 122.990 0.814 RESID 3 (A): HA 4.206 4.206 4.550 -0.344 RESID 3 (A): CA 51.395 51.395 51.370 0.025 RESID 3 (A): CB 18.840 18.840 21.137 -2.297 RESID 3 (A): H 8.647 8.647 8.227 0.420 RESID 4 (A): N 124.058 124.058 122.267 1.791 RESID 4 (A): HA 4.709 4.709 4.833 -0.124 RESID 4 (A): CA 50.022 50.022 51.470 -1.448 RESID 4 (A): CB 19.897 19.897 20.362 -0.465 RESID 4 (A): H 8.239 8.239 8.392 -0.153 RESID 5 (L): N 124.018 124.018 123.001 1.017 RESID 5 (L): HA 3.372 3.372 3.829 -0.457 RESID 5 (L): CA 55.008 55.008 56.832 -1.824 RESID 5 (L): CB 41.242 41.242 42.205 -0.963 RESID 5 (L): H 8.560 8.560 8.651 -0.091 RESID 6 (V): N 123.357 123.357 115.295 8.062 RESID 6 (V): HA 4.097 4.097 4.189 -0.092 RESID 6 (V): CA 62.340 62.340 62.160 0.180 RESID 6 (V): CB 32.948 32.948 33.982 -1.034 RESID 6 (V): H 9.119 9.119 8.123 0.996 RESID 7 (S): N 112.137 112.137 113.238 -1.101 RESID 7 (S): HA 4.445 4.445 4.687 -0.242 RESID 7 (S): CA 56.349 56.349 57.524 -1.175 RESID 7 (S): CB 64.361 64.361 65.979 -1.618 RESID 7 (S): H 7.680 7.680 7.502 0.178 RESID 8 (I): N 118.674 118.674 117.335 1.339 RESID 8 (I): HA 4.673 4.673 5.194 -0.521 RESID 8 (I): CA 59.146 59.146 59.247 -0.101 RESID 8 (I): CB 41.674 41.674 42.480 -0.805 RESID 8 (I): H 8.354 8.354 8.115 0.239 RESID 9 (S): N 121.319 121.319 120.541 0.778 RESID 9 (S): HA 4.863 4.863 4.843 0.020 RESID 9 (S): CA 55.381 55.381 57.544 -2.163 RESID 9 (S): CB 64.243 64.243 63.150 1.093 RESID 9 (S): H 9.028 9.028 8.620 0.408 RESID 10 (V): N 127.509 127.509 122.200 5.309 RESID 10 (V): HA 5.050 5.050 5.160 -0.110 RESID 10 (V): CA 60.912 60.912 59.718 1.194 RESID 10 (V): CB 33.387 33.387 34.235 -0.848 RESID 10 (V): H 8.911 8.911 8.311 0.600 RESID 11 (S): N 121.860 121.860 120.995 0.865 RESID 11 (S): CB 64.373 64.373 62.837 1.536 RESID 11 (S): H 9.206 9.206 8.939 0.267 RESID 12 (P): HA 4.704 4.704 4.824 -0.120 RESID 12 (P): CA 60.899 60.899 62.749 -1.850 RESID 12 (P): CB 34.089 34.089 32.743 1.346 RESID 13 (T): N 116.137 116.137 117.259 -1.122 RESID 13 (T): HA 4.770 4.770 4.431 0.339 RESID 13 (T): CA 60.153 60.153 61.704 -1.551 RESID 13 (T): CB 69.426 69.426 70.111 -0.685 RESID 13 (T): H 8.679 8.679 8.382 0.297 RESID 14 (N): N 124.457 124.457 124.076 0.381 RESID 14 (N): HA 4.695 4.695 4.926 -0.231 RESID 14 (N): CA 53.128 53.128 52.114 1.014 RESID 14 (N): CB 36.593 36.593 38.294 -1.701 RESID 14 (N): H 8.710 8.710 8.709 0.001 RESID 15 (S): N 113.673 113.673 115.970 -2.297 RESID 15 (S): HA 4.648 4.648 4.547 0.101 RESID 15 (S): CA 55.644 55.644 57.136 -1.492 RESID 15 (S): CB 63.953 63.953 65.462 -1.508 RESID 15 (S): H 9.127 9.127 7.375 1.752 RESID 16 (T): N 113.579 113.579 115.832 -2.253 RESID 16 (T): HA 4.976 4.976 4.860 0.116 RESID 16 (T): CA 58.445 58.445 60.570 -2.125 RESID 16 (T): CB 70.534 70.534 70.004 0.530 RESID 16 (T): H 7.962 7.962 8.132 -0.170 RESID 17 (V): N 121.479 121.479 121.330 0.149 RESID 17 (V): HA 4.320 4.320 4.534 -0.214 RESID 17 (V): CA 59.937 59.937 59.395 0.542 RESID 17 (V): CB 35.404 35.404 35.603 -0.199 RESID 17 (V): H 7.969 7.969 8.807 -0.838 RESID 18 (A): N 126.014 126.014 125.277 0.737 RESID 18 (A): HA 4.175 4.175 4.263 -0.088 RESID 18 (A): CA 50.963 50.963 51.538 -0.575 RESID 18 (A): CB 18.922 18.922 19.380 -0.458 RESID 18 (A): H 7.756 7.756 8.253 -0.497 RESID 19 (K): N 119.741 119.741 122.367 -2.626 RESID 19 (K): HA 3.487 3.487 4.002 -0.515 RESID 19 (K): CA 57.772 57.772 57.603 0.168 RESID 19 (K): CB 31.602 31.602 32.472 -0.870 RESID 19 (K): H 7.892 7.892 8.091 -0.199 RESID 20 (G): N 116.709 116.709 113.198 3.511 RESID 20 (G): CA 43.763 43.763 45.014 -1.251 RESID 20 (G): H 8.615 8.615 8.708 -0.093 RESID 21 (L): N 123.004 123.004 124.209 -1.205 RESID 21 (L): HA 4.588 4.588 4.530 0.058 RESID 21 (L): CA 53.365 53.365 55.016 -1.651 RESID 21 (L): CB 40.962 40.962 45.875 -4.913 RESID 21 (L): H 8.013 8.013 7.840 0.173 RESID 22 (Q): N 117.503 117.503 122.448 -4.945 RESID 22 (Q): HA 5.128 5.128 5.235 -0.107 RESID 22 (Q): CA 53.669 53.669 53.873 -0.204 RESID 22 (Q): CB 30.914 30.914 32.283 -1.369 RESID 22 (Q): H 8.223 8.223 8.351 -0.128 RESID 23 (E): N 118.126 118.126 119.689 -1.563 RESID 23 (E): HA 4.563 4.563 4.616 -0.053 RESID 23 (E): CA 52.867 52.867 54.897 -2.030 RESID 23 (E): CB 32.874 32.874 33.462 -0.588 RESID 23 (E): H 8.188 8.188 8.625 -0.437 RESID 24 (N): N 125.841 125.841 121.210 4.631 RESID 24 (N): HA 4.778 4.778 4.961 -0.183 RESID 24 (N): CA 52.511 52.511 53.431 -0.919 RESID 24 (N): CB 39.746 39.746 38.975 0.771 RESID 24 (N): H 9.390 9.390 8.470 0.920 RESID 25 (F): N 122.824 122.824 122.200 0.624 RESID 25 (F): HA 4.651 4.651 4.483 0.168 RESID 25 (F): CA 57.123 57.123 57.173 -0.050 RESID 25 (F): CB 39.059 39.059 42.410 -3.351 RESID 25 (F): H 8.061 8.061 8.735 -0.674 RESID 26 (K): N 119.114 119.114 122.401 -3.287 RESID 26 (K): HA 5.244 5.244 4.798 0.446 RESID 26 (K): CA 52.976 52.976 55.652 -2.676 RESID 26 (K): CB 34.661 34.661 36.768 -2.107 RESID 26 (K): H 9.255 9.255 8.844 0.411 RESID 27 (A): N 125.583 125.583 128.081 -2.498 RESID 27 (A): HA 5.262 5.262 5.651 -0.389 RESID 27 (A): CA 48.817 48.817 51.138 -2.321 RESID 27 (A): CB 21.160 21.160 22.236 -1.076 RESID 27 (A): H 9.120 9.120 8.643 0.477 RESID 28 (T): HA 4.837 4.837 4.742 0.095 RESID 28 (T): CA 60.566 60.566 61.351 -0.785 RESID 28 (T): CB 69.478 69.478 71.028 -1.550 RESID 28 (T): H 9.062 9.062 8.379 0.683 RESID 29 (G): N 115.789 115.789 113.841 1.948 RESID 29 (G): CA 44.316 44.316 43.909 0.407 RESID 29 (G): H 9.662 9.662 9.043 0.619 RESID 30 (I): N 123.084 123.084 122.936 0.148 RESID 30 (I): HA 4.778 4.778 4.453 0.325 RESID 30 (I): CA 59.388 59.388 60.315 -0.926 RESID 30 (I): CB 36.883 36.883 41.628 -4.745 RESID 30 (I): H 7.914 7.914 8.461 -0.547 RESID 31 (F): N 125.209 125.209 123.623 1.586 RESID 31 (F): HA 5.370 5.370 4.920 0.450 RESID 31 (F): CA 56.487 56.487 57.120 -0.633 RESID 31 (F): CB 41.153 41.153 41.842 -0.689 RESID 31 (F): H 8.316 8.316 8.259 0.057 RESID 32 (T): N 113.842 113.842 116.643 -2.801 RESID 32 (T): HA 4.404 4.404 4.105 0.299 RESID 32 (T): CA 64.157 64.157 64.921 -0.764 RESID 32 (T): CB 68.540 68.540 68.875 -0.335 RESID 32 (T): H 9.335 9.335 8.774 0.561 RESID 33 (D): N 118.799 118.799 120.070 -1.271 RESID 33 (D): HA 4.621 4.621 4.694 -0.073 RESID 33 (D): CA 51.963 51.963 53.343 -1.380 RESID 33 (D): CB 38.494 38.494 40.346 -1.852 RESID 33 (D): H 7.689 7.689 8.306 -0.617 RESID 34 (N): N 112.993 112.993 113.938 -0.945 RESID 34 (N): HA 4.348 4.348 4.356 -0.008 RESID 34 (N): CA 54.346 54.346 54.549 -0.203 RESID 34 (N): CB 36.490 36.490 37.207 -0.717 RESID 34 (N): H 8.370 8.370 7.951 0.419 RESID 35 (S): N 115.543 115.543 115.175 0.368 RESID 35 (S): HA 4.413 4.413 4.643 -0.230 RESID 35 (S): CA 57.882 57.882 57.897 -0.015 RESID 35 (S): CB 63.770 63.770 63.831 -0.061 RESID 35 (S): H 7.990 7.990 8.068 -0.078 RESID 36 (N): N 116.051 116.051 125.327 -9.276 RESID 36 (N): CA 50.674 50.674 53.461 -2.787 RESID 36 (N): CB 41.799 41.799 40.247 1.552 RESID 36 (N): H 8.518 8.518 8.645 -0.127 RESID 37 (S): N 113.191 113.191 117.079 -3.888 RESID 37 (S): HA 4.715 4.715 4.774 -0.059 RESID 37 (S): CA 56.801 56.801 57.334 -0.533 RESID 37 (S): CB 64.872 64.872 66.808 -1.936 RESID 37 (S): H 8.667 8.667 9.312 -0.645 RESID 38 (D): N 123.961 123.961 121.921 2.040 RESID 38 (D): HA 4.987 4.987 4.751 0.236 RESID 38 (D): CA 54.201 54.201 53.679 0.522 RESID 38 (D): CB 39.929 39.929 41.156 -1.227 RESID 38 (D): H 8.848 8.848 8.541 0.307 RESID 39 (I): N 121.217 121.217 115.786 5.431 RESID 39 (I): HA 4.871 4.871 3.808 1.063 RESID 39 (I): CA 59.707 59.707 62.016 -2.309 RESID 39 (I): CB 37.086 37.086 35.612 1.474 RESID 39 (I): H 8.815 8.815 8.343 0.472 RESID 40 (T): N 122.868 122.868 116.284 6.584 RESID 40 (T): HA 4.288 4.288 4.050 0.238 RESID 40 (T): CB 68.527 68.527 69.092 -0.565 RESID 40 (T): H 8.679 8.679 8.389 0.290 RESID 41 (D): N 114.082 114.082 118.854 -4.772 RESID 41 (D): HA 3.698 3.698 4.709 -1.011 RESID 41 (D): CA 53.478 53.478 54.180 -0.702 RESID 41 (D): CB 38.718 38.718 40.739 -2.021 RESID 41 (D): H 8.539 8.539 8.553 -0.014 RESID 42 (Q): N 117.086 117.086 117.499 -0.413 RESID 42 (Q): HA 4.151 4.151 4.117 0.034 RESID 42 (Q): CA 55.536 55.536 55.988 -0.452 RESID 42 (Q): CB 30.216 30.216 26.709 3.507 RESID 42 (Q): H 7.718 7.718 7.648 0.070 RESID 43 (V): N 109.916 109.916 121.222 -11.306 RESID 43 (V): HA 4.089 4.089 3.822 0.267 RESID 43 (V): CA 58.840 58.840 63.006 -4.166 RESID 43 (V): CB 31.273 31.273 32.204 -0.931 RESID 43 (V): H 6.902 6.902 8.087 -1.185 RESID 44 (T): N 116.273 116.273 125.971 -9.698 RESID 44 (T): HA 4.315 4.315 4.511 -0.196 RESID 44 (T): CA 61.651 61.651 62.834 -1.183 RESID 44 (T): CB 68.890 68.890 69.453 -0.563 RESID 44 (T): H 8.787 8.787 7.672 1.115 RESID 45 (W): N 132.098 132.098 127.264 4.834 RESID 45 (W): HA 5.245 5.245 4.828 0.417 RESID 45 (W): CA 55.387 55.387 56.460 -1.073 RESID 45 (W): CB 30.077 30.077 30.968 -0.891 RESID 45 (W): H 10.351 10.351 8.444 1.907 RESID 46 (D): N 121.897 121.897 122.404 -0.507 RESID 46 (D): HA 4.857 4.857 4.978 -0.121 RESID 46 (D): CA 52.797 52.797 53.731 -0.934 RESID 46 (D): CB 45.075 45.075 44.452 0.623 RESID 46 (D): H 9.471 9.471 8.858 0.613 RESID 47 (S): N 113.803 113.803 118.563 -4.760 RESID 47 (S): HA 5.043 5.043 5.222 -0.179 RESID 47 (S): CA 53.059 53.059 56.744 -3.685 RESID 47 (S): CB 64.880 64.880 64.840 0.040 RESID 47 (S): H 8.502 8.502 8.605 -0.103 RESID 48 (S): N 119.614 119.614 119.014 0.600 RESID 48 (S): HA 4.264 4.264 4.161 0.103 RESID 48 (S): CA 59.404 59.404 60.325 -0.921 RESID 48 (S): CB 62.026 62.026 63.443 -1.417 RESID 48 (S): H 8.517 8.517 8.733 -0.216 RESID 49 (N): N 118.259 118.259 116.803 1.456 RESID 49 (N): HA 4.898 4.898 4.679 0.219 RESID 49 (N): CA 52.841 52.841 53.951 -1.110 RESID 49 (N): CB 37.720 37.720 38.633 -0.913 RESID 49 (N): H 7.816 7.816 8.185 -0.369 RESID 50 (T): N 119.289 119.289 117.765 1.524 RESID 50 (T): HA 4.541 4.541 4.439 0.102 RESID 50 (T): CA 62.137 62.137 63.235 -1.098 RESID 50 (T): CB 67.100 67.100 69.697 -2.597 RESID 50 (T): H 9.049 9.049 8.132 0.917 RESID 51 (D): N 118.825 118.825 119.906 -1.081 RESID 51 (D): HA 4.586 4.586 4.719 -0.133 RESID 51 (D): CA 54.690 54.690 53.641 1.049 RESID 51 (D): CB 39.658 39.658 43.279 -3.621 RESID 51 (D): H 8.251 8.251 8.119 0.132 RESID 52 (I): N 118.411 118.411 119.479 -1.068 RESID 52 (I): HA 3.925 3.925 4.296 -0.371 RESID 52 (I): CA 61.681 61.681 61.143 0.538 RESID 52 (I): CB 38.896 38.896 39.287 -0.391 RESID 52 (I): H 7.169 7.169 7.505 -0.336 RESID 53 (L): N 120.128 120.128 124.642 -4.514 RESID 53 (L): HA 5.021 5.021 4.903 0.118 RESID 53 (L): CA 53.281 53.281 53.607 -0.326 RESID 53 (L): CB 46.405 46.405 44.905 1.500 RESID 53 (L): H 7.876 7.876 8.047 -0.171 RESID 54 (S): N 122.251 122.251 116.880 5.371 RESID 54 (S): HA 4.959 4.959 4.861 0.098 RESID 54 (S): CA 54.724 54.724 57.760 -3.036 RESID 54 (S): CB 64.417 64.417 66.040 -1.623 RESID 54 (S): H 8.650 8.650 8.660 -0.010 RESID 55 (I): N 123.973 123.973 123.863 0.110 RESID 55 (I): HA 4.901 4.901 4.517 0.384 RESID 55 (I): CA 58.868 58.868 60.606 -1.738 RESID 55 (I): CB 41.418 41.418 40.554 0.864 RESID 55 (I): H 9.082 9.082 8.674 0.408 RESID 56 (S): N 119.539 119.539 123.476 -3.937 RESID 56 (S): HA 4.387 4.387 4.791 -0.404 RESID 56 (S): CA 56.626 56.626 57.199 -0.573 RESID 56 (S): CB 63.106 63.106 64.262 -1.156 RESID 56 (S): H 7.905 7.905 8.876 -0.971 RESID 57 (N): N 124.209 124.209 121.762 2.447 RESID 57 (N): HA 5.019 5.019 5.088 -0.069 RESID 57 (N): CA 52.469 52.469 53.006 -0.537 RESID 57 (N): CB 40.090 40.090 39.106 0.984 RESID 57 (N): H 8.945 8.945 8.836 0.109 RESID 58 (A): N 124.300 124.300 121.662 2.638 RESID 58 (A): HA 4.133 4.133 4.511 -0.378 RESID 58 (A): CA 51.287 51.287 51.884 -0.597 RESID 58 (A): CB 18.354 18.354 19.812 -1.458 RESID 58 (A): H 8.150 8.150 7.734 0.416 RESID 59 (S): N 113.299 113.299 115.066 -1.767 RESID 59 (S): HA 4.698 4.698 4.208 0.490 RESID 59 (S): CA 60.003 60.003 60.886 -0.883 RESID 59 (S): CB 62.574 62.574 63.353 -0.779 RESID 59 (S): H 8.377 8.377 8.743 -0.366 RESID 60 (D): N 116.275 116.275 115.428 0.847 RESID 60 (D): HA 4.662 4.662 4.669 -0.007 RESID 60 (D): CA 52.759 52.759 54.927 -2.168 RESID 60 (D): CB 39.712 39.712 41.751 -2.039 RESID 60 (D): H 8.311 8.311 8.126 0.185 RESID 61 (S): N 112.649 112.649 113.165 -0.516 RESID 61 (S): HA 4.630 4.630 4.330 0.300 RESID 61 (S): CA 56.180 56.180 58.539 -2.359 RESID 61 (S): CB 61.843 61.843 63.029 -1.185 RESID 61 (S): H 7.588 7.588 7.431 0.157 RESID 62 (H): N 119.790 119.790 120.854 -1.064 RESID 62 (H): HA 4.047 4.047 4.636 -0.589 RESID 62 (H): CA 56.919 56.919 56.182 0.737 RESID 62 (H): CB 27.524 27.524 29.984 -2.460 RESID 62 (H): H 8.030 8.030 7.591 0.439 RESID 63 (G): N 113.301 113.301 107.897 5.404 RESID 63 (G): CA 43.653 43.653 43.965 -0.312 RESID 63 (G): H 8.733 8.733 8.812 -0.079 RESID 64 (L): N 120.664 120.664 121.223 -0.559 RESID 64 (L): HA 4.386 4.386 4.862 -0.476 RESID 64 (L): CA 54.893 54.893 55.491 -0.598 RESID 64 (L): CB 41.463 41.463 47.073 -5.610 RESID 64 (L): H 7.679 7.679 7.585 0.094 RESID 65 (A): N 108.347 108.347 124.863 -16.516 RESID 65 (A): HA 5.402 5.402 4.856 0.546 RESID 65 (A): CA 49.267 49.267 50.548 -1.281 RESID 65 (A): CB 21.555 21.555 21.866 -0.311 RESID 65 (A): H 9.874 9.874 9.011 0.863 RESID 66 (S): N 115.951 115.951 119.017 -3.066 RESID 66 (S): HA 4.909 4.909 5.005 -0.096 RESID 66 (S): CA 56.645 56.645 56.524 0.121 RESID 66 (S): CB 63.823 63.823 64.981 -1.158 RESID 66 (S): H 8.938 8.938 8.876 0.062 RESID 67 (T): N 113.595 113.595 117.344 -3.749 RESID 67 (T): HA 4.649 4.649 4.586 0.063 RESID 67 (T): CA 59.216 59.216 60.938 -1.722 RESID 67 (T): CB 69.006 69.006 71.218 -2.212 RESID 67 (T): H 8.258 8.258 8.479 -0.221 RESID 68 (L): N 124.152 124.152 122.417 1.735 RESID 68 (L): HA 4.356 4.356 4.636 -0.280 RESID 68 (L): CA 55.112 55.112 54.822 0.290 RESID 68 (L): CB 42.915 42.915 42.443 0.472 RESID 68 (L): H 8.616 8.616 8.507 0.109 RESID 69 (N): N 115.821 115.821 114.783 1.038 RESID 69 (N): HA 4.644 4.644 4.870 -0.226 RESID 69 (N): CA 51.456 51.456 51.353 0.103 RESID 69 (N): CB 42.306 42.306 40.672 1.634 RESID 69 (N): H 7.965 7.965 7.722 0.243 RESID 70 (Q): N 114.564 114.564 118.516 -3.952 RESID 70 (Q): HA 3.925 3.925 4.613 -0.688 RESID 70 (Q): CA 55.237 55.237 55.539 -0.302 RESID 70 (Q): CB 29.006 29.006 28.824 0.182 RESID 70 (Q): H 8.287 8.287 8.576 -0.289 RESID 71 (G): N 108.006 108.006 108.088 -0.082 RESID 71 (G): CA 43.686 43.686 45.407 -1.721 RESID 71 (G): H 8.520 8.520 8.103 0.417 RESID 72 (N): N 117.784 117.784 118.995 -1.211 RESID 72 (N): HA 5.473 5.473 5.174 0.299 RESID 72 (N): CA 51.691 51.691 52.328 -0.637 RESID 72 (N): CB 39.896 39.896 40.780 -0.884 RESID 72 (N): H 8.420 8.420 8.429 -0.009 RESID 73 (V): N 115.849 115.849 121.400 -5.551 RESID 73 (V): HA 4.531 4.531 4.412 0.119 RESID 73 (V): CA 58.975 58.975 60.807 -1.832 RESID 73 (V): CB 35.179 35.179 35.827 -0.648 RESID 73 (V): H 8.990 8.990 9.018 -0.028 RESID 74 (K): N 123.196 123.196 124.981 -1.785 RESID 74 (K): HA 5.156 5.156 4.620 0.536 RESID 74 (K): CA 53.881 53.881 54.891 -1.010 RESID 74 (K): CB 33.597 33.597 33.156 0.442 RESID 74 (K): H 8.716 8.716 8.686 0.030 RESID 75 (V): N 129.522 129.522 130.071 -0.549 RESID 75 (V): HA 4.542 4.542 4.785 -0.243 RESID 75 (V): CA 60.816 60.816 62.223 -1.407 RESID 75 (V): CB 32.483 32.483 31.862 0.621 RESID 75 (V): H 8.975 8.975 8.378 0.597 RESID 76 (T): N 120.548 120.548 122.991 -2.443 RESID 76 (T): HA 5.066 5.066 4.795 0.271 RESID 76 (T): CA 59.783 59.783 60.844 -1.061 RESID 76 (T): CB 70.733 70.733 71.523 -0.790 RESID 76 (T): H 8.650 8.650 9.206 -0.556 RESID 77 (A): N 126.454 126.454 126.342 0.112 RESID 77 (A): HA 4.380 4.380 5.185 -0.805 RESID 77 (A): CA 48.430 48.430 50.286 -1.856 RESID 77 (A): CB 20.544 20.544 22.346 -1.802 RESID 77 (A): H 8.674 8.674 8.104 0.570 RESID 78 (S): N 113.568 113.568 114.424 -0.856 RESID 78 (S): HA 5.376 5.376 4.739 0.637 RESID 78 (S): CA 56.077 56.077 57.876 -1.799 RESID 78 (S): CB 65.730 65.730 66.124 -0.394 RESID 78 (S): H 8.117 8.117 7.924 0.193 RESID 79 (I): N 121.071 121.071 123.693 -2.622 RESID 79 (I): HA 4.141 4.141 4.387 -0.246 RESID 79 (I): CA 61.124 61.124 59.995 1.129 RESID 79 (I): CB 38.809 38.809 41.019 -2.210 RESID 79 (I): H 8.446 8.446 7.886 0.560 RESID 80 (G): N 117.157 117.157 115.485 1.672 RESID 80 (G): CA 46.006 46.006 46.726 -0.720 RESID 80 (G): H 8.899 8.899 8.873 0.026 RESID 81 (G): N 110.715 110.715 111.203 -0.488 RESID 81 (G): CA 44.378 44.378 44.697 -0.319 RESID 81 (G): H 8.742 8.742 8.144 0.598 RESID 82 (I): N 124.113 124.113 120.602 3.511 RESID 82 (I): HA 4.200 4.200 4.250 -0.050 RESID 82 (I): CA 59.033 59.033 60.667 -1.634 RESID 82 (I): CB 36.777 36.777 39.249 -2.472 RESID 82 (I): H 8.188 8.188 7.477 0.711 RESID 83 (Q): N 122.455 122.455 122.200 0.255 RESID 83 (Q): HA 5.395 5.395 4.952 0.443 RESID 83 (Q): CA 53.020 53.020 54.209 -1.189 RESID 83 (Q): CB 32.515 32.515 33.171 -0.656 RESID 83 (Q): H 8.423 8.423 8.243 0.180 RESID 84 (G): N 111.437 111.437 107.244 4.193 RESID 84 (G): H 8.931 8.931 8.065 0.866 RESID 85 (S): N 113.878 113.878 114.233 -0.355 RESID 85 (S): HA 5.841 5.841 5.106 0.735 RESID 85 (S): CA 56.264 56.264 57.411 -1.147 RESID 85 (S): CB 66.946 66.946 66.448 0.498 RESID 85 (S): H 8.710 8.710 8.395 0.315 RESID 86 (T): N 115.389 115.389 115.660 -0.271 RESID 86 (T): HA 4.772 4.772 4.659 0.113 RESID 86 (T): CA 60.313 60.313 61.540 -1.227 RESID 86 (T): CB 69.852 69.852 71.762 -1.910 RESID 86 (T): H 8.854 8.854 8.909 -0.055 RESID 87 (D): N 124.623 124.623 122.253 2.370 RESID 87 (D): HA 5.436 5.436 5.026 0.410 RESID 87 (D): CA 53.796 53.796 53.233 0.563 RESID 87 (D): CB 42.010 42.010 42.972 -0.962 RESID 87 (D): H 7.953 7.953 8.414 -0.461 RESID 88 (F): N 123.574 123.574 124.301 -0.727 RESID 88 (F): HA 4.931 4.931 5.501 -0.570 RESID 88 (F): CA 56.968 56.968 56.525 0.443 RESID 88 (F): CB 42.884 42.884 43.972 -1.089 RESID 88 (F): H 9.094 9.094 8.634 0.460 RESID 89 (K): N 126.965 126.965 124.153 2.812 RESID 89 (K): HA 5.038 5.038 4.961 0.077 RESID 89 (K): CA 53.889 53.889 55.516 -1.627 RESID 89 (K): CB 34.669 34.669 34.964 -0.295 RESID 89 (K): H 7.269 7.269 8.434 -1.165 RESID 90 (V): N 126.148 126.148 129.686 -3.538 RESID 90 (V): HA 5.011 5.011 5.097 -0.086 RESID 90 (V): CA 59.547 59.547 61.120 -1.573 RESID 90 (V): CB 30.948 30.948 32.510 -1.562 RESID 90 (V): H 9.086 9.086 8.584 0.502 RESID 91 (T): N 120.505 120.505 122.562 -2.057 RESID 91 (T): HA 4.568 4.568 4.537 0.031 RESID 91 (T): CA 59.348 59.348 60.710 -1.362 RESID 91 (T): CB 68.970 68.970 70.353 -1.383 RESID 91 (T): H 8.757 8.757 8.605 0.152 N HA C CA CB H RESID 3 (A): 0.814 -0.344 ----- 0.025 -2.297 0.420 RESID 4 (A): 1.791 -0.124 ----- -1.448 -0.465 -0.153 RESID 5 (L): 1.017 -0.457 ----- -1.824 -0.963 -0.091 RESID 6 (V): 8.062 -0.092 ----- 0.180 -1.034 0.996 RESID 7 (S): -1.101 -0.242 ----- -1.175 -1.618 0.178 RESID 8 (I): 1.339 -0.521 ----- -0.101 -0.805 0.239 RESID 9 (S): 0.778 0.020 ----- -2.163 1.093 0.408 RESID 10 (V): 5.309 -0.110 ----- 1.194 -0.848 0.600 RESID 11 (S): 0.865 ----- ----- ----- 1.536 0.267 RESID 12 (P): ----- -0.120 ----- -1.850 1.346 ----- RESID 13 (T): -1.122 0.339 ----- -1.551 -0.685 0.297 RESID 14 (N): 0.381 -0.231 ----- 1.014 -1.701 0.001 RESID 15 (S): -2.297 0.101 ----- -1.492 -1.508 1.752 RESID 16 (T): -2.253 0.116 ----- -2.125 0.530 -0.170 RESID 17 (V): 0.149 -0.214 ----- 0.542 -0.199 -0.838 RESID 18 (A): 0.737 -0.088 ----- -0.575 -0.458 -0.497 RESID 19 (K): -2.626 -0.515 ----- 0.168 -0.870 -0.199 RESID 20 (G): 3.511 ----- ----- -1.251 ----- -0.093 RESID 21 (L): -1.205 0.058 ----- -1.651 -4.913 0.173 RESID 22 (Q): -4.945 -0.107 ----- -0.204 -1.369 -0.128 RESID 23 (E): -1.563 -0.053 ----- -2.030 -0.588 -0.437 RESID 24 (N): 4.631 -0.183 ----- -0.919 0.771 0.920 RESID 25 (F): 0.624 0.168 ----- -0.050 -3.351 -0.674 RESID 26 (K): -3.287 0.446 ----- -2.676 -2.107 0.411 RESID 27 (A): -2.498 -0.389 ----- -2.321 -1.076 0.477 RESID 28 (T): ----- 0.095 ----- -0.785 -1.550 0.683 RESID 29 (G): 1.948 ----- ----- 0.407 ----- 0.619 RESID 30 (I): 0.148 0.325 ----- -0.926 -4.745 -0.547 RESID 31 (F): 1.586 0.450 ----- -0.633 -0.689 0.057 RESID 32 (T): -2.801 0.299 ----- -0.764 -0.335 0.561 RESID 33 (D): -1.271 -0.073 ----- -1.380 -1.852 -0.617 RESID 34 (N): -0.945 -0.008 ----- -0.203 -0.717 0.419 RESID 35 (S): 0.368 -0.230 ----- -0.015 -0.061 -0.078 RESID 36 (N): -9.276 ----- ----- -2.787 1.552 -0.127 RESID 37 (S): -3.888 -0.059 ----- -0.533 -1.936 -0.645 RESID 38 (D): 2.040 0.236 ----- 0.522 -1.227 0.307 RESID 39 (I): 5.431 1.063 ----- -2.309 1.474 0.472 RESID 40 (T): 6.584 0.238 ----- ----- -0.565 0.290 RESID 41 (D): -4.772 -1.011 ----- -0.702 -2.021 -0.014 RESID 42 (Q): -0.413 0.034 ----- -0.452 3.507 0.070 RESID 43 (V): -11.306 0.267 ----- -4.166 -0.931 -1.185 RESID 44 (T): -9.698 -0.196 ----- -1.183 -0.563 1.115 RESID 45 (W): 4.834 0.417 ----- -1.073 -0.891 1.907 RESID 46 (D): -0.507 -0.121 ----- -0.934 0.623 0.613 RESID 47 (S): -4.760 -0.179 ----- -3.685 0.040 -0.103 RESID 48 (S): 0.600 0.103 ----- -0.921 -1.417 -0.216 RESID 49 (N): 1.456 0.219 ----- -1.110 -0.913 -0.369 RESID 50 (T): 1.524 0.102 ----- -1.098 -2.597 0.917 RESID 51 (D): -1.081 -0.133 ----- 1.049 -3.621 0.132 RESID 52 (I): -1.068 -0.371 ----- 0.538 -0.391 -0.336 RESID 53 (L): -4.514 0.118 ----- -0.326 1.500 -0.171 RESID 54 (S): 5.371 0.098 ----- -3.036 -1.623 -0.010 RESID 55 (I): 0.110 0.384 ----- -1.738 0.864 0.408 RESID 56 (S): -3.937 -0.404 ----- -0.573 -1.156 -0.971 RESID 57 (N): 2.447 -0.069 ----- -0.537 0.984 0.109 RESID 58 (A): 2.638 -0.378 ----- -0.597 -1.458 0.416 RESID 59 (S): -1.767 0.490 ----- -0.883 -0.779 -0.366 RESID 60 (D): 0.847 -0.007 ----- -2.168 -2.039 0.185 RESID 61 (S): -0.516 0.300 ----- -2.359 -1.185 0.157 RESID 62 (H): -1.064 -0.589 ----- 0.737 -2.460 0.439 RESID 63 (G): 5.404 ----- ----- -0.312 ----- -0.079 RESID 64 (L): -0.559 -0.476 ----- -0.598 -5.610 0.094 RESID 65 (A): -16.516 0.546 ----- -1.281 -0.311 0.863 RESID 66 (S): -3.066 -0.096 ----- 0.121 -1.158 0.062 RESID 67 (T): -3.749 0.063 ----- -1.722 -2.212 -0.221 RESID 68 (L): 1.735 -0.280 ----- 0.290 0.472 0.109 RESID 69 (N): 1.038 -0.226 ----- 0.103 1.634 0.243 RESID 70 (Q): -3.952 -0.688 ----- -0.302 0.182 -0.289 RESID 71 (G): -0.082 ----- ----- -1.721 ----- 0.417 RESID 72 (N): -1.211 0.299 ----- -0.637 -0.884 -0.009 RESID 73 (V): -5.551 0.119 ----- -1.832 -0.648 -0.028 RESID 74 (K): -1.785 0.536 ----- -1.010 0.442 0.030 RESID 75 (V): -0.549 -0.243 ----- -1.407 0.621 0.597 RESID 76 (T): -2.443 0.271 ----- -1.061 -0.790 -0.556 RESID 77 (A): 0.112 -0.805 ----- -1.856 -1.802 0.570 RESID 78 (S): -0.856 0.637 ----- -1.799 -0.394 0.193 RESID 79 (I): -2.622 -0.246 ----- 1.129 -2.210 0.560 RESID 80 (G): 1.672 ----- ----- -0.720 ----- 0.026 RESID 81 (G): -0.488 ----- ----- -0.319 ----- 0.598 RESID 82 (I): 3.511 -0.050 ----- -1.634 -2.472 0.711 RESID 83 (Q): 0.255 0.443 ----- -1.189 -0.656 0.180 RESID 84 (G): 4.193 ----- ----- ----- ----- 0.866 RESID 85 (S): -0.355 0.735 ----- -1.147 0.498 0.315 RESID 86 (T): -0.271 0.113 ----- -1.227 -1.910 -0.055 RESID 87 (D): 2.370 0.410 ----- 0.563 -0.962 -0.461 RESID 88 (F): -0.727 -0.570 ----- 0.443 -1.089 0.460 RESID 89 (K): 2.812 0.077 ----- -1.627 -0.295 -1.165 RESID 90 (V): -3.538 -0.086 ----- -1.573 -1.562 0.502 RESID 91 (T): -2.057 0.031 ----- -1.362 -1.383 0.152 DATA CS_STAT_INFO N RMS: 3.769 ppm Count: 87 Average Difference: 0.527 +/- 3.754 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 94 Average Difference: 0.046 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 87 Average Difference: 0.942 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.707 ppm Count: 83 Average Difference: 0.877 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 88 Average Difference: -0.144 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.701 -0.424 RESID 2 (P): CA 61.221 61.221 62.809 -1.588 RESID 2 (P): CB 31.416 31.416 32.584 -1.168 RESID 3 (A): N 123.804 123.804 124.319 -0.515 RESID 3 (A): HA 4.206 4.206 4.715 -0.509 RESID 3 (A): CA 51.395 51.395 51.391 0.004 RESID 3 (A): CB 18.840 18.840 20.425 -1.585 RESID 3 (A): H 8.647 8.647 8.286 0.361 RESID 4 (A): N 124.058 124.058 125.312 -1.254 RESID 4 (A): HA 4.709 4.709 4.686 0.023 RESID 4 (A): CA 50.022 50.022 50.715 -0.693 RESID 4 (A): CB 19.897 19.897 21.000 -1.103 RESID 4 (A): H 8.239 8.239 8.419 -0.180 RESID 5 (L): N 124.018 124.018 121.657 2.361 RESID 5 (L): HA 3.372 3.372 4.039 -0.667 RESID 5 (L): CA 55.008 55.008 56.395 -1.387 RESID 5 (L): CB 41.242 41.242 41.748 -0.506 RESID 5 (L): H 8.560 8.560 8.624 -0.064 RESID 6 (V): N 123.357 123.357 119.784 3.573 RESID 6 (V): HA 4.097 4.097 4.245 -0.148 RESID 6 (V): CA 62.340 62.340 62.469 -0.129 RESID 6 (V): CB 32.948 32.948 33.998 -1.050 RESID 6 (V): H 9.119 9.119 8.068 1.051 RESID 7 (S): N 112.137 112.137 113.654 -1.517 RESID 7 (S): HA 4.445 4.445 4.785 -0.340 RESID 7 (S): CA 56.349 56.349 57.939 -1.590 RESID 7 (S): CB 64.361 64.361 66.205 -1.844 RESID 7 (S): H 7.680 7.680 7.544 0.136 RESID 8 (I): N 118.674 118.674 115.928 2.746 RESID 8 (I): HA 4.673 4.673 5.233 -0.560 RESID 8 (I): CA 59.146 59.146 59.758 -0.612 RESID 8 (I): CB 41.674 41.674 42.372 -0.698 RESID 8 (I): H 8.354 8.354 8.189 0.165 RESID 9 (S): N 121.319 121.319 120.201 1.118 RESID 9 (S): HA 4.863 4.863 4.959 -0.096 RESID 9 (S): CA 55.381 55.381 57.732 -2.351 RESID 9 (S): CB 64.243 64.243 63.842 0.401 RESID 9 (S): H 9.028 9.028 8.548 0.480 RESID 10 (V): N 127.509 127.509 121.699 5.810 RESID 10 (V): HA 5.050 5.050 5.043 0.007 RESID 10 (V): CA 60.912 60.912 60.340 0.572 RESID 10 (V): CB 33.387 33.387 34.433 -1.046 RESID 10 (V): H 8.911 8.911 8.636 0.275 RESID 11 (S): N 121.860 121.860 121.192 0.668 RESID 11 (S): CB 64.373 64.373 62.952 1.421 RESID 11 (S): H 9.206 9.206 8.588 0.618 RESID 12 (P): HA 4.704 4.704 4.272 0.432 RESID 12 (P): CA 60.899 60.899 62.743 -1.844 RESID 12 (P): CB 34.089 34.089 32.478 1.611 RESID 13 (T): N 116.137 116.137 117.180 -1.043 RESID 13 (T): HA 4.770 4.770 4.427 0.343 RESID 13 (T): CA 60.153 60.153 61.752 -1.599 RESID 13 (T): CB 69.426 69.426 70.157 -0.731 RESID 13 (T): H 8.679 8.679 8.233 0.446 RESID 14 (N): N 124.457 124.457 124.744 -0.287 RESID 14 (N): HA 4.695 4.695 4.856 -0.161 RESID 14 (N): CA 53.128 53.128 52.173 0.955 RESID 14 (N): CB 36.593 36.593 38.165 -1.572 RESID 14 (N): H 8.710 8.710 8.710 -0.000 RESID 15 (S): N 113.673 113.673 116.078 -2.405 RESID 15 (S): HA 4.648 4.648 4.709 -0.061 RESID 15 (S): CA 55.644 55.644 57.482 -1.838 RESID 15 (S): CB 63.953 63.953 64.909 -0.956 RESID 15 (S): H 9.127 9.127 7.594 1.533 RESID 16 (T): N 113.579 113.579 114.454 -0.875 RESID 16 (T): HA 4.976 4.976 4.834 0.142 RESID 16 (T): CA 58.445 58.445 60.520 -2.075 RESID 16 (T): CB 70.534 70.534 70.147 0.387 RESID 16 (T): H 7.962 7.962 8.146 -0.184 RESID 17 (V): N 121.479 121.479 124.171 -2.692 RESID 17 (V): HA 4.320 4.320 4.469 -0.149 RESID 17 (V): CA 59.937 59.937 60.421 -0.484 RESID 17 (V): CB 35.404 35.404 35.281 0.123 RESID 17 (V): H 7.969 7.969 9.050 -1.081 RESID 18 (A): N 126.014 126.014 127.340 -1.326 RESID 18 (A): HA 4.175 4.175 4.333 -0.158 RESID 18 (A): CA 50.963 50.963 51.737 -0.774 RESID 18 (A): CB 18.922 18.922 19.528 -0.606 RESID 18 (A): H 7.756 7.756 8.367 -0.611 RESID 19 (K): N 119.741 119.741 121.330 -1.589 RESID 19 (K): HA 3.487 3.487 4.125 -0.638 RESID 19 (K): CA 57.772 57.772 57.610 0.162 RESID 19 (K): CB 31.602 31.602 32.522 -0.920 RESID 19 (K): H 7.892 7.892 8.554 -0.662 RESID 20 (G): N 116.709 116.709 112.416 4.293 RESID 20 (G): CA 43.763 43.763 45.052 -1.289 RESID 20 (G): H 8.615 8.615 8.547 0.068 RESID 21 (L): N 123.004 123.004 122.063 0.941 RESID 21 (L): HA 4.588 4.588 4.680 -0.092 RESID 21 (L): CA 53.365 53.365 54.198 -0.833 RESID 21 (L): CB 40.962 40.962 46.590 -5.628 RESID 21 (L): H 8.013 8.013 7.903 0.110 RESID 22 (Q): N 117.503 117.503 119.054 -1.551 RESID 22 (Q): HA 5.128 5.128 5.265 -0.137 RESID 22 (Q): CA 53.669 53.669 53.610 0.059 RESID 22 (Q): CB 30.914 30.914 31.611 -0.697 RESID 22 (Q): H 8.223 8.223 8.196 0.027 RESID 23 (E): N 118.126 118.126 121.293 -3.167 RESID 23 (E): HA 4.563 4.563 4.677 -0.114 RESID 23 (E): CA 52.867 52.867 55.779 -2.912 RESID 23 (E): CB 32.874 32.874 33.872 -0.998 RESID 23 (E): H 8.188 8.188 8.753 -0.565 RESID 24 (N): N 125.841 125.841 121.810 4.031 RESID 24 (N): HA 4.778 4.778 5.328 -0.550 RESID 24 (N): CA 52.511 52.511 53.297 -0.786 RESID 24 (N): CB 39.746 39.746 39.745 0.001 RESID 24 (N): H 9.390 9.390 8.610 0.780 RESID 25 (F): N 122.824 122.824 121.195 1.629 RESID 25 (F): HA 4.651 4.651 4.691 -0.040 RESID 25 (F): CA 57.123 57.123 57.374 -0.251 RESID 25 (F): CB 39.059 39.059 43.251 -4.191 RESID 25 (F): H 8.061 8.061 8.906 -0.845 RESID 26 (K): N 119.114 119.114 121.276 -2.162 RESID 26 (K): HA 5.244 5.244 4.614 0.630 RESID 26 (K): CA 52.976 52.976 55.376 -2.400 RESID 26 (K): CB 34.661 34.661 35.653 -0.992 RESID 26 (K): H 9.255 9.255 8.662 0.593 RESID 27 (A): N 125.583 125.583 127.993 -2.410 RESID 27 (A): HA 5.262 5.262 5.448 -0.186 RESID 27 (A): CA 48.817 48.817 51.154 -2.337 RESID 27 (A): CB 21.160 21.160 22.048 -0.888 RESID 27 (A): H 9.120 9.120 8.435 0.685 RESID 28 (T): HA 4.837 4.837 4.708 0.129 RESID 28 (T): CA 60.566 60.566 60.928 -0.362 RESID 28 (T): CB 69.478 69.478 70.765 -1.287 RESID 28 (T): H 9.062 9.062 8.359 0.703 RESID 29 (G): N 115.789 115.789 113.742 2.047 RESID 29 (G): CA 44.316 44.316 43.917 0.399 RESID 29 (G): H 9.662 9.662 9.282 0.380 RESID 30 (I): N 123.084 123.084 122.164 0.920 RESID 30 (I): HA 4.778 4.778 4.763 0.015 RESID 30 (I): CA 59.388 59.388 58.481 0.907 RESID 30 (I): CB 36.883 36.883 40.218 -3.334 RESID 30 (I): H 7.914 7.914 8.498 -0.584 RESID 31 (F): N 125.209 125.209 121.440 3.769 RESID 31 (F): HA 5.370 5.370 5.198 0.172 RESID 31 (F): CA 56.487 56.487 56.442 0.045 RESID 31 (F): CB 41.153 41.153 42.747 -1.594 RESID 31 (F): H 8.316 8.316 8.291 0.025 RESID 32 (T): N 113.842 113.842 117.576 -3.734 RESID 32 (T): HA 4.404 4.404 4.204 0.200 RESID 32 (T): CA 64.157 64.157 65.860 -1.703 RESID 32 (T): CB 68.540 68.540 68.871 -0.331 RESID 32 (T): H 9.335 9.335 8.861 0.474 RESID 33 (D): N 118.799 118.799 120.087 -1.288 RESID 33 (D): HA 4.621 4.621 4.685 -0.064 RESID 33 (D): CA 51.963 51.963 53.474 -1.511 RESID 33 (D): CB 38.494 38.494 40.253 -1.759 RESID 33 (D): H 7.689 7.689 8.200 -0.511 RESID 34 (N): N 112.993 112.993 113.915 -0.922 RESID 34 (N): HA 4.348 4.348 4.368 -0.020 RESID 34 (N): CA 54.346 54.346 55.112 -0.766 RESID 34 (N): CB 36.490 36.490 36.047 0.443 RESID 34 (N): H 8.370 8.370 8.031 0.339 RESID 35 (S): N 115.543 115.543 115.286 0.257 RESID 35 (S): HA 4.413 4.413 4.632 -0.219 RESID 35 (S): CA 57.882 57.882 57.323 0.559 RESID 35 (S): CB 63.770 63.770 64.095 -0.325 RESID 35 (S): H 7.990 7.990 8.062 -0.072 RESID 36 (N): N 116.051 116.051 123.753 -7.702 RESID 36 (N): CA 50.674 50.674 52.607 -1.933 RESID 36 (N): CB 41.799 41.799 39.769 2.030 RESID 36 (N): H 8.518 8.518 8.564 -0.046 RESID 37 (S): N 113.191 113.191 117.264 -4.073 RESID 37 (S): HA 4.715 4.715 4.729 -0.014 RESID 37 (S): CA 56.801 56.801 57.362 -0.561 RESID 37 (S): CB 64.872 64.872 66.964 -2.092 RESID 37 (S): H 8.667 8.667 9.152 -0.485 RESID 38 (D): N 123.961 123.961 121.334 2.627 RESID 38 (D): HA 4.987 4.987 4.755 0.232 RESID 38 (D): CA 54.201 54.201 53.076 1.125 RESID 38 (D): CB 39.929 39.929 41.241 -1.312 RESID 38 (D): H 8.848 8.848 8.513 0.335 RESID 39 (I): N 121.217 121.217 115.914 5.303 RESID 39 (I): HA 4.871 4.871 3.782 1.089 RESID 39 (I): CA 59.707 59.707 61.894 -2.187 RESID 39 (I): CB 37.086 37.086 34.894 2.192 RESID 39 (I): H 8.815 8.815 8.380 0.435 RESID 40 (T): N 122.868 122.868 114.633 8.235 RESID 40 (T): HA 4.288 4.288 4.108 0.180 RESID 40 (T): CB 68.527 68.527 69.035 -0.508 RESID 40 (T): H 8.679 8.679 8.307 0.372 RESID 41 (D): N 114.082 114.082 119.159 -5.077 RESID 41 (D): HA 3.698 3.698 4.808 -1.110 RESID 41 (D): CA 53.478 53.478 54.351 -0.873 RESID 41 (D): CB 38.718 38.718 40.701 -1.983 RESID 41 (D): H 8.539 8.539 8.516 0.023 RESID 42 (Q): N 117.086 117.086 117.610 -0.524 RESID 42 (Q): HA 4.151 4.151 4.074 0.077 RESID 42 (Q): CA 55.536 55.536 56.046 -0.510 RESID 42 (Q): CB 30.216 30.216 26.972 3.244 RESID 42 (Q): H 7.718 7.718 7.225 0.493 RESID 43 (V): N 109.916 109.916 121.433 -11.517 RESID 43 (V): HA 4.089 4.089 4.108 -0.019 RESID 43 (V): CA 58.840 58.840 62.917 -4.077 RESID 43 (V): CB 31.273 31.273 32.698 -1.425 RESID 43 (V): H 6.902 6.902 8.025 -1.123 RESID 44 (T): N 116.273 116.273 124.923 -8.650 RESID 44 (T): HA 4.315 4.315 4.387 -0.072 RESID 44 (T): CA 61.651 61.651 62.548 -0.897 RESID 44 (T): CB 68.890 68.890 68.812 0.078 RESID 44 (T): H 8.787 8.787 8.636 0.151 RESID 45 (W): N 132.098 132.098 124.928 7.170 RESID 45 (W): HA 5.245 5.245 5.283 -0.038 RESID 45 (W): CA 55.387 55.387 54.775 0.612 RESID 45 (W): CB 30.077 30.077 30.582 -0.505 RESID 45 (W): H 10.351 10.351 8.170 2.181 RESID 46 (D): N 121.897 121.897 122.939 -1.042 RESID 46 (D): HA 4.857 4.857 4.917 -0.060 RESID 46 (D): CA 52.797 52.797 53.824 -1.027 RESID 46 (D): CB 45.075 45.075 45.336 -0.261 RESID 46 (D): H 9.471 9.471 8.519 0.952 RESID 47 (S): N 113.803 113.803 116.775 -2.972 RESID 47 (S): HA 5.043 5.043 5.474 -0.431 RESID 47 (S): CA 53.059 53.059 56.476 -3.417 RESID 47 (S): CB 64.880 64.880 65.296 -0.416 RESID 47 (S): H 8.502 8.502 8.486 0.016 RESID 48 (S): N 119.614 119.614 118.849 0.765 RESID 48 (S): HA 4.264 4.264 4.408 -0.144 RESID 48 (S): CA 59.404 59.404 59.190 0.214 RESID 48 (S): CB 62.026 62.026 63.640 -1.614 RESID 48 (S): H 8.517 8.517 8.540 -0.023 RESID 49 (N): N 118.259 118.259 116.635 1.624 RESID 49 (N): HA 4.898 4.898 4.553 0.345 RESID 49 (N): CA 52.841 52.841 54.241 -1.400 RESID 49 (N): CB 37.720 37.720 38.423 -0.703 RESID 49 (N): H 7.816 7.816 8.010 -0.194 RESID 50 (T): N 119.289 119.289 115.364 3.925 RESID 50 (T): HA 4.541 4.541 4.468 0.073 RESID 50 (T): CA 62.137 62.137 62.275 -0.138 RESID 50 (T): CB 67.100 67.100 69.963 -2.863 RESID 50 (T): H 9.049 9.049 8.414 0.635 RESID 51 (D): N 118.825 118.825 120.118 -1.293 RESID 51 (D): HA 4.586 4.586 4.737 -0.151 RESID 51 (D): CA 54.690 54.690 54.575 0.115 RESID 51 (D): CB 39.658 39.658 42.896 -3.238 RESID 51 (D): H 8.251 8.251 7.971 0.280 RESID 52 (I): N 118.411 118.411 119.498 -1.087 RESID 52 (I): HA 3.925 3.925 4.270 -0.345 RESID 52 (I): CA 61.681 61.681 61.289 0.392 RESID 52 (I): CB 38.896 38.896 39.498 -0.602 RESID 52 (I): H 7.169 7.169 7.647 -0.478 RESID 53 (L): N 120.128 120.128 124.051 -3.923 RESID 53 (L): HA 5.021 5.021 5.117 -0.096 RESID 53 (L): CA 53.281 53.281 53.890 -0.609 RESID 53 (L): CB 46.405 46.405 45.177 1.228 RESID 53 (L): H 7.876 7.876 8.067 -0.191 RESID 54 (S): N 122.251 122.251 116.897 5.354 RESID 54 (S): HA 4.959 4.959 4.906 0.053 RESID 54 (S): CA 54.724 54.724 56.721 -1.997 RESID 54 (S): CB 64.417 64.417 65.439 -1.022 RESID 54 (S): H 8.650 8.650 8.677 -0.027 RESID 55 (I): N 123.973 123.973 125.236 -1.263 RESID 55 (I): HA 4.901 4.901 4.341 0.560 RESID 55 (I): CA 58.868 58.868 60.207 -1.339 RESID 55 (I): CB 41.418 41.418 40.314 1.104 RESID 55 (I): H 9.082 9.082 8.525 0.557 RESID 56 (S): N 119.539 119.539 122.602 -3.063 RESID 56 (S): HA 4.387 4.387 4.097 0.290 RESID 56 (S): CA 56.626 56.626 57.047 -0.421 RESID 56 (S): CB 63.106 63.106 64.887 -1.781 RESID 56 (S): H 7.905 7.905 8.245 -0.340 RESID 57 (N): N 124.209 124.209 123.979 0.230 RESID 57 (N): HA 5.019 5.019 4.944 0.075 RESID 57 (N): CA 52.469 52.469 53.203 -0.734 RESID 57 (N): CB 40.090 40.090 39.027 1.063 RESID 57 (N): H 8.945 8.945 8.312 0.633 RESID 58 (A): N 124.300 124.300 125.600 -1.300 RESID 58 (A): HA 4.133 4.133 4.401 -0.268 RESID 58 (A): CA 51.287 51.287 52.570 -1.283 RESID 58 (A): CB 18.354 18.354 18.642 -0.288 RESID 58 (A): H 8.150 8.150 8.139 0.011 RESID 59 (S): N 113.299 113.299 115.205 -1.906 RESID 59 (S): HA 4.698 4.698 4.217 0.481 RESID 59 (S): CA 60.003 60.003 60.728 -0.725 RESID 59 (S): CB 62.574 62.574 63.316 -0.742 RESID 59 (S): H 8.377 8.377 8.354 0.023 RESID 60 (D): N 116.275 116.275 117.253 -0.978 RESID 60 (D): HA 4.662 4.662 4.665 -0.003 RESID 60 (D): CA 52.759 52.759 54.903 -2.144 RESID 60 (D): CB 39.712 39.712 42.297 -2.585 RESID 60 (D): H 8.311 8.311 8.313 -0.002 RESID 61 (S): N 112.649 112.649 113.534 -0.885 RESID 61 (S): HA 4.630 4.630 4.404 0.226 RESID 61 (S): CA 56.180 56.180 58.405 -2.225 RESID 61 (S): CB 61.843 61.843 63.157 -1.314 RESID 61 (S): H 7.588 7.588 8.172 -0.584 RESID 62 (H): N 119.790 119.790 124.676 -4.886 RESID 62 (H): HA 4.047 4.047 4.560 -0.513 RESID 62 (H): CA 56.919 56.919 58.324 -1.405 RESID 62 (H): CB 27.524 27.524 30.391 -2.867 RESID 62 (H): H 8.030 8.030 8.227 -0.197 RESID 63 (G): N 113.301 113.301 108.047 5.254 RESID 63 (G): CA 43.653 43.653 44.840 -1.187 RESID 63 (G): H 8.733 8.733 8.231 0.502 RESID 64 (L): N 120.664 120.664 124.042 -3.378 RESID 64 (L): HA 4.386 4.386 5.153 -0.767 RESID 64 (L): CA 54.893 54.893 54.936 -0.043 RESID 64 (L): CB 41.463 41.463 46.601 -5.138 RESID 64 (L): H 7.679 7.679 7.674 0.005 RESID 65 (A): N 108.347 108.347 124.383 -16.036 RESID 65 (A): HA 5.402 5.402 4.685 0.717 RESID 65 (A): CA 49.267 49.267 50.802 -1.535 RESID 65 (A): CB 21.555 21.555 21.677 -0.122 RESID 65 (A): H 9.874 9.874 8.954 0.920 RESID 66 (S): N 115.951 115.951 120.225 -4.274 RESID 66 (S): HA 4.909 4.909 5.120 -0.211 RESID 66 (S): CA 56.645 56.645 56.058 0.587 RESID 66 (S): CB 63.823 63.823 64.581 -0.758 RESID 66 (S): H 8.938 8.938 8.678 0.260 RESID 67 (T): N 113.595 113.595 119.609 -6.014 RESID 67 (T): HA 4.649 4.649 4.680 -0.031 RESID 67 (T): CA 59.216 59.216 60.452 -1.236 RESID 67 (T): CB 69.006 69.006 71.462 -2.456 RESID 67 (T): H 8.258 8.258 8.677 -0.419 RESID 68 (L): N 124.152 124.152 122.328 1.824 RESID 68 (L): HA 4.356 4.356 4.649 -0.293 RESID 68 (L): CA 55.112 55.112 55.633 -0.521 RESID 68 (L): CB 42.915 42.915 42.589 0.326 RESID 68 (L): H 8.616 8.616 7.952 0.664 RESID 69 (N): N 115.821 115.821 115.588 0.233 RESID 69 (N): HA 4.644 4.644 4.899 -0.255 RESID 69 (N): CA 51.456 51.456 51.713 -0.257 RESID 69 (N): CB 42.306 42.306 40.362 1.944 RESID 69 (N): H 7.965 7.965 7.747 0.218 RESID 70 (Q): N 114.564 114.564 118.523 -3.959 RESID 70 (Q): HA 3.925 3.925 4.800 -0.875 RESID 70 (Q): CA 55.237 55.237 55.727 -0.490 RESID 70 (Q): CB 29.006 29.006 28.790 0.216 RESID 70 (Q): H 8.287 8.287 8.699 -0.412 RESID 71 (G): N 108.006 108.006 108.371 -0.365 RESID 71 (G): CA 43.686 43.686 45.359 -1.673 RESID 71 (G): H 8.520 8.520 7.915 0.605 RESID 72 (N): N 117.784 117.784 119.580 -1.796 RESID 72 (N): HA 5.473 5.473 5.299 0.174 RESID 72 (N): CA 51.691 51.691 52.487 -0.796 RESID 72 (N): CB 39.896 39.896 40.949 -1.053 RESID 72 (N): H 8.420 8.420 8.355 0.065 RESID 73 (V): N 115.849 115.849 125.415 -9.566 RESID 73 (V): HA 4.531 4.531 4.352 0.179 RESID 73 (V): CA 58.975 58.975 61.201 -2.226 RESID 73 (V): CB 35.179 35.179 34.750 0.429 RESID 73 (V): H 8.990 8.990 9.147 -0.157 RESID 74 (K): N 123.196 123.196 126.521 -3.325 RESID 74 (K): HA 5.156 5.156 4.831 0.325 RESID 74 (K): CA 53.881 53.881 55.016 -1.135 RESID 74 (K): CB 33.597 33.597 33.326 0.271 RESID 74 (K): H 8.716 8.716 8.691 0.025 RESID 75 (V): N 129.522 129.522 129.427 0.095 RESID 75 (V): HA 4.542 4.542 4.591 -0.049 RESID 75 (V): CA 60.816 60.816 61.797 -0.981 RESID 75 (V): CB 32.483 32.483 32.689 -0.206 RESID 75 (V): H 8.975 8.975 8.438 0.537 RESID 76 (T): N 120.548 120.548 123.365 -2.817 RESID 76 (T): HA 5.066 5.066 4.735 0.331 RESID 76 (T): CA 59.783 59.783 60.737 -0.954 RESID 76 (T): CB 70.733 70.733 70.192 0.542 RESID 76 (T): H 8.650 8.650 9.040 -0.390 RESID 77 (A): N 126.454 126.454 128.422 -1.968 RESID 77 (A): HA 4.380 4.380 5.576 -1.196 RESID 77 (A): CA 48.430 48.430 50.413 -1.983 RESID 77 (A): CB 20.544 20.544 22.911 -2.367 RESID 77 (A): H 8.674 8.674 8.368 0.306 RESID 78 (S): N 113.568 113.568 117.456 -3.888 RESID 78 (S): HA 5.376 5.376 4.910 0.466 RESID 78 (S): CA 56.077 56.077 57.793 -1.716 RESID 78 (S): CB 65.730 65.730 66.043 -0.313 RESID 78 (S): H 8.117 8.117 8.197 -0.080 RESID 79 (I): N 121.071 121.071 125.365 -4.294 RESID 79 (I): HA 4.141 4.141 4.481 -0.340 RESID 79 (I): CA 61.124 61.124 60.346 0.778 RESID 79 (I): CB 38.809 38.809 40.980 -2.171 RESID 79 (I): H 8.446 8.446 7.788 0.658 RESID 80 (G): N 117.157 117.157 116.361 0.796 RESID 80 (G): CA 46.006 46.006 46.323 -0.317 RESID 80 (G): H 8.899 8.899 8.879 0.020 RESID 81 (G): N 110.715 110.715 110.436 0.279 RESID 81 (G): CA 44.378 44.378 45.097 -0.719 RESID 81 (G): H 8.742 8.742 8.115 0.627 RESID 82 (I): N 124.113 124.113 122.191 1.922 RESID 82 (I): HA 4.200 4.200 4.217 -0.017 RESID 82 (I): CA 59.033 59.033 59.833 -0.800 RESID 82 (I): CB 36.777 36.777 38.453 -1.676 RESID 82 (I): H 8.188 8.188 8.033 0.155 RESID 83 (Q): N 122.455 122.455 121.717 0.738 RESID 83 (Q): HA 5.395 5.395 4.573 0.822 RESID 83 (Q): CA 53.020 53.020 54.224 -1.204 RESID 83 (Q): CB 32.515 32.515 32.966 -0.451 RESID 83 (Q): H 8.423 8.423 8.192 0.231 RESID 84 (G): N 111.437 111.437 107.419 4.018 RESID 84 (G): H 8.931 8.931 8.954 -0.023 RESID 85 (S): N 113.878 113.878 113.947 -0.069 RESID 85 (S): HA 5.841 5.841 5.482 0.359 RESID 85 (S): CA 56.264 56.264 57.260 -0.996 RESID 85 (S): CB 66.946 66.946 66.879 0.067 RESID 85 (S): H 8.710 8.710 8.417 0.293 RESID 86 (T): N 115.389 115.389 114.999 0.390 RESID 86 (T): HA 4.772 4.772 4.568 0.204 RESID 86 (T): CA 60.313 60.313 61.464 -1.151 RESID 86 (T): CB 69.852 69.852 71.692 -1.840 RESID 86 (T): H 8.854 8.854 8.542 0.312 RESID 87 (D): N 124.623 124.623 122.766 1.857 RESID 87 (D): HA 5.436 5.436 4.969 0.467 RESID 87 (D): CA 53.796 53.796 53.098 0.698 RESID 87 (D): CB 42.010 42.010 42.971 -0.961 RESID 87 (D): H 7.953 7.953 8.242 -0.289 RESID 88 (F): N 123.574 123.574 123.162 0.412 RESID 88 (F): HA 4.931 4.931 5.633 -0.702 RESID 88 (F): CA 56.968 56.968 56.267 0.700 RESID 88 (F): CB 42.884 42.884 43.901 -1.017 RESID 88 (F): H 9.094 9.094 9.008 0.086 RESID 89 (K): N 126.965 126.965 123.563 3.402 RESID 89 (K): HA 5.038 5.038 4.954 0.084 RESID 89 (K): CA 53.889 53.889 55.490 -1.601 RESID 89 (K): CB 34.669 34.669 34.675 -0.006 RESID 89 (K): H 7.269 7.269 8.485 -1.216 RESID 90 (V): N 126.148 126.148 129.782 -3.634 RESID 90 (V): HA 5.011 5.011 5.037 -0.026 RESID 90 (V): CA 59.547 59.547 61.580 -2.033 RESID 90 (V): CB 30.948 30.948 31.290 -0.341 RESID 90 (V): H 9.086 9.086 8.841 0.245 RESID 91 (T): N 120.505 120.505 122.816 -2.311 RESID 91 (T): HA 4.568 4.568 4.490 0.078 RESID 91 (T): CA 59.348 59.348 61.526 -2.178 RESID 91 (T): CB 68.970 68.970 70.010 -1.040 RESID 91 (T): H 8.757 8.757 8.146 0.611 N HA C CA CB H RESID 3 (A): -0.515 -0.509 ----- 0.004 -1.585 0.361 RESID 4 (A): -1.254 0.023 ----- -0.693 -1.103 -0.180 RESID 5 (L): 2.361 -0.667 ----- -1.387 -0.506 -0.064 RESID 6 (V): 3.573 -0.148 ----- -0.129 -1.050 1.051 RESID 7 (S): -1.517 -0.340 ----- -1.590 -1.844 0.136 RESID 8 (I): 2.746 -0.560 ----- -0.612 -0.698 0.165 RESID 9 (S): 1.118 -0.096 ----- -2.351 0.401 0.480 RESID 10 (V): 5.810 0.007 ----- 0.572 -1.046 0.275 RESID 11 (S): 0.668 ----- ----- ----- 1.421 0.618 RESID 12 (P): ----- 0.432 ----- -1.844 1.611 ----- RESID 13 (T): -1.043 0.343 ----- -1.599 -0.731 0.446 RESID 14 (N): -0.287 -0.161 ----- 0.955 -1.572 -0.000 RESID 15 (S): -2.405 -0.061 ----- -1.838 -0.956 1.533 RESID 16 (T): -0.875 0.142 ----- -2.075 0.387 -0.184 RESID 17 (V): -2.692 -0.149 ----- -0.484 0.123 -1.081 RESID 18 (A): -1.326 -0.158 ----- -0.774 -0.606 -0.611 RESID 19 (K): -1.589 -0.638 ----- 0.162 -0.920 -0.662 RESID 20 (G): 4.293 ----- ----- -1.289 ----- 0.068 RESID 21 (L): 0.941 -0.092 ----- -0.833 -5.628 0.110 RESID 22 (Q): -1.551 -0.137 ----- 0.059 -0.697 0.027 RESID 23 (E): -3.167 -0.114 ----- -2.912 -0.998 -0.565 RESID 24 (N): 4.031 -0.550 ----- -0.786 0.001 0.780 RESID 25 (F): 1.629 -0.040 ----- -0.251 -4.191 -0.845 RESID 26 (K): -2.162 0.630 ----- -2.400 -0.992 0.593 RESID 27 (A): -2.410 -0.186 ----- -2.337 -0.888 0.685 RESID 28 (T): ----- 0.129 ----- -0.362 -1.287 0.703 RESID 29 (G): 2.047 ----- ----- 0.399 ----- 0.380 RESID 30 (I): 0.920 0.015 ----- 0.907 -3.334 -0.584 RESID 31 (F): 3.769 0.172 ----- 0.045 -1.594 0.025 RESID 32 (T): -3.734 0.200 ----- -1.703 -0.331 0.474 RESID 33 (D): -1.288 -0.064 ----- -1.511 -1.759 -0.511 RESID 34 (N): -0.922 -0.020 ----- -0.766 0.443 0.339 RESID 35 (S): 0.257 -0.219 ----- 0.559 -0.325 -0.072 RESID 36 (N): -7.702 ----- ----- -1.933 2.030 -0.046 RESID 37 (S): -4.073 -0.014 ----- -0.561 -2.092 -0.485 RESID 38 (D): 2.627 0.232 ----- 1.125 -1.312 0.335 RESID 39 (I): 5.303 1.089 ----- -2.187 2.192 0.435 RESID 40 (T): 8.235 0.180 ----- ----- -0.508 0.372 RESID 41 (D): -5.077 -1.110 ----- -0.873 -1.983 0.023 RESID 42 (Q): -0.524 0.077 ----- -0.510 3.244 0.493 RESID 43 (V): -11.517 -0.019 ----- -4.077 -1.425 -1.123 RESID 44 (T): -8.650 -0.072 ----- -0.897 0.078 0.151 RESID 45 (W): 7.170 -0.038 ----- 0.612 -0.505 2.181 RESID 46 (D): -1.042 -0.060 ----- -1.027 -0.261 0.952 RESID 47 (S): -2.972 -0.431 ----- -3.417 -0.416 0.016 RESID 48 (S): 0.765 -0.144 ----- 0.214 -1.614 -0.023 RESID 49 (N): 1.624 0.345 ----- -1.400 -0.703 -0.194 RESID 50 (T): 3.925 0.073 ----- -0.138 -2.863 0.635 RESID 51 (D): -1.293 -0.151 ----- 0.115 -3.238 0.280 RESID 52 (I): -1.087 -0.345 ----- 0.392 -0.602 -0.478 RESID 53 (L): -3.923 -0.096 ----- -0.609 1.228 -0.191 RESID 54 (S): 5.354 0.053 ----- -1.997 -1.022 -0.027 RESID 55 (I): -1.263 0.560 ----- -1.339 1.104 0.557 RESID 56 (S): -3.063 0.290 ----- -0.421 -1.781 -0.340 RESID 57 (N): 0.230 0.075 ----- -0.734 1.063 0.633 RESID 58 (A): -1.300 -0.268 ----- -1.283 -0.288 0.011 RESID 59 (S): -1.906 0.481 ----- -0.725 -0.742 0.023 RESID 60 (D): -0.978 -0.003 ----- -2.144 -2.585 -0.002 RESID 61 (S): -0.885 0.226 ----- -2.225 -1.314 -0.584 RESID 62 (H): -4.886 -0.513 ----- -1.405 -2.867 -0.197 RESID 63 (G): 5.254 ----- ----- -1.187 ----- 0.502 RESID 64 (L): -3.378 -0.767 ----- -0.043 -5.138 0.005 RESID 65 (A): -16.036 0.717 ----- -1.535 -0.122 0.920 RESID 66 (S): -4.274 -0.211 ----- 0.587 -0.758 0.260 RESID 67 (T): -6.014 -0.031 ----- -1.236 -2.456 -0.419 RESID 68 (L): 1.824 -0.293 ----- -0.521 0.326 0.664 RESID 69 (N): 0.233 -0.255 ----- -0.257 1.944 0.218 RESID 70 (Q): -3.959 -0.875 ----- -0.490 0.216 -0.412 RESID 71 (G): -0.365 ----- ----- -1.673 ----- 0.605 RESID 72 (N): -1.796 0.174 ----- -0.796 -1.053 0.065 RESID 73 (V): -9.566 0.179 ----- -2.226 0.429 -0.157 RESID 74 (K): -3.325 0.325 ----- -1.135 0.271 0.025 RESID 75 (V): 0.095 -0.049 ----- -0.981 -0.206 0.537 RESID 76 (T): -2.817 0.331 ----- -0.954 0.542 -0.390 RESID 77 (A): -1.968 -1.196 ----- -1.983 -2.367 0.306 RESID 78 (S): -3.888 0.466 ----- -1.716 -0.313 -0.080 RESID 79 (I): -4.294 -0.340 ----- 0.778 -2.171 0.658 RESID 80 (G): 0.796 ----- ----- -0.317 ----- 0.020 RESID 81 (G): 0.279 ----- ----- -0.719 ----- 0.627 RESID 82 (I): 1.922 -0.017 ----- -0.800 -1.676 0.155 RESID 83 (Q): 0.738 0.822 ----- -1.204 -0.451 0.231 RESID 84 (G): 4.018 ----- ----- ----- ----- -0.023 RESID 85 (S): -0.069 0.359 ----- -0.996 0.067 0.293 RESID 86 (T): 0.390 0.204 ----- -1.151 -1.840 0.312 RESID 87 (D): 1.857 0.467 ----- 0.698 -0.961 -0.289 RESID 88 (F): 0.412 -0.702 ----- 0.700 -1.017 0.086 RESID 89 (K): 3.402 0.084 ----- -1.601 -0.006 -1.216 RESID 90 (V): -3.634 -0.026 ----- -2.033 -0.341 0.245 RESID 91 (T): -2.311 0.078 ----- -2.178 -1.040 0.611 DATA CS_STAT_INFO N RMS: 3.923 ppm Count: 87 Average Difference: 0.781 +/- 3.866 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 94 Average Difference: 0.065 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 87 Average Difference: 0.929 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 83 Average Difference: 0.804 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 88 Average Difference: -0.132 +/- 0.536 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.581 -0.304 RESID 2 (P): CA 61.221 61.221 62.933 -1.712 RESID 2 (P): CB 31.416 31.416 32.726 -1.310 RESID 3 (A): N 123.804 123.804 123.005 0.799 RESID 3 (A): HA 4.206 4.206 4.533 -0.327 RESID 3 (A): CA 51.395 51.395 52.334 -0.938 RESID 3 (A): CB 18.840 18.840 20.715 -1.875 RESID 3 (A): H 8.647 8.647 8.136 0.511 RESID 4 (A): N 124.058 124.058 125.764 -1.706 RESID 4 (A): HA 4.709 4.709 4.896 -0.187 RESID 4 (A): CA 50.022 50.022 50.732 -0.710 RESID 4 (A): CB 19.897 19.897 21.454 -1.557 RESID 4 (A): H 8.239 8.239 8.436 -0.197 RESID 5 (L): N 124.018 124.018 119.239 4.779 RESID 5 (L): HA 3.372 3.372 4.285 -0.913 RESID 5 (L): CA 55.008 55.008 55.970 -0.962 RESID 5 (L): CB 41.242 41.242 42.070 -0.828 RESID 5 (L): H 8.560 8.560 8.470 0.090 RESID 6 (V): N 123.357 123.357 119.504 3.853 RESID 6 (V): HA 4.097 4.097 4.254 -0.157 RESID 6 (V): CA 62.340 62.340 62.683 -0.343 RESID 6 (V): CB 32.948 32.948 34.284 -1.336 RESID 6 (V): H 9.119 9.119 7.864 1.255 RESID 7 (S): N 112.137 112.137 113.828 -1.691 RESID 7 (S): HA 4.445 4.445 4.749 -0.304 RESID 7 (S): CA 56.349 56.349 57.270 -0.921 RESID 7 (S): CB 64.361 64.361 66.300 -1.940 RESID 7 (S): H 7.680 7.680 7.620 0.060 RESID 8 (I): N 118.674 118.674 116.233 2.441 RESID 8 (I): HA 4.673 4.673 5.202 -0.529 RESID 8 (I): CA 59.146 59.146 59.447 -0.301 RESID 8 (I): CB 41.674 41.674 42.554 -0.880 RESID 8 (I): H 8.354 8.354 8.096 0.258 RESID 9 (S): N 121.319 121.319 120.408 0.911 RESID 9 (S): HA 4.863 4.863 4.879 -0.016 RESID 9 (S): CA 55.381 55.381 57.581 -2.200 RESID 9 (S): CB 64.243 64.243 63.794 0.449 RESID 9 (S): H 9.028 9.028 8.671 0.357 RESID 10 (V): N 127.509 127.509 122.635 4.874 RESID 10 (V): HA 5.050 5.050 4.966 0.084 RESID 10 (V): CA 60.912 60.912 59.398 1.514 RESID 10 (V): CB 33.387 33.387 33.601 -0.214 RESID 10 (V): H 8.911 8.911 8.447 0.465 RESID 11 (S): N 121.860 121.860 121.417 0.443 RESID 11 (S): CB 64.373 64.373 63.054 1.319 RESID 11 (S): H 9.206 9.206 8.593 0.613 RESID 12 (P): HA 4.704 4.704 4.307 0.397 RESID 12 (P): CA 60.899 60.899 62.623 -1.724 RESID 12 (P): CB 34.089 34.089 32.636 1.452 RESID 13 (T): N 116.137 116.137 117.896 -1.759 RESID 13 (T): HA 4.770 4.770 4.455 0.315 RESID 13 (T): CA 60.153 60.153 61.501 -1.348 RESID 13 (T): CB 69.426 69.426 70.282 -0.856 RESID 13 (T): H 8.679 8.679 8.680 -0.001 RESID 14 (N): N 124.457 124.457 125.454 -0.997 RESID 14 (N): HA 4.695 4.695 4.714 -0.019 RESID 14 (N): CA 53.128 53.128 52.140 0.988 RESID 14 (N): CB 36.593 36.593 37.317 -0.724 RESID 14 (N): H 8.710 8.710 8.811 -0.101 RESID 15 (S): N 113.673 113.673 115.882 -2.209 RESID 15 (S): HA 4.648 4.648 4.757 -0.109 RESID 15 (S): CA 55.644 55.644 57.176 -1.532 RESID 15 (S): CB 63.953 63.953 64.452 -0.499 RESID 15 (S): H 9.127 9.127 7.580 1.547 RESID 16 (T): N 113.579 113.579 114.798 -1.219 RESID 16 (T): HA 4.976 4.976 4.859 0.117 RESID 16 (T): CA 58.445 58.445 60.850 -2.405 RESID 16 (T): CB 70.534 70.534 69.992 0.542 RESID 16 (T): H 7.962 7.962 8.129 -0.167 RESID 17 (V): N 121.479 121.479 124.341 -2.862 RESID 17 (V): HA 4.320 4.320 4.578 -0.258 RESID 17 (V): CA 59.937 59.937 60.705 -0.768 RESID 17 (V): CB 35.404 35.404 35.746 -0.342 RESID 17 (V): H 7.969 7.969 8.605 -0.636 RESID 18 (A): N 126.014 126.014 126.605 -0.591 RESID 18 (A): HA 4.175 4.175 4.411 -0.236 RESID 18 (A): CA 50.963 50.963 52.007 -1.044 RESID 18 (A): CB 18.922 18.922 19.647 -0.725 RESID 18 (A): H 7.756 7.756 8.361 -0.605 RESID 19 (K): N 119.741 119.741 122.143 -2.402 RESID 19 (K): HA 3.487 3.487 4.107 -0.620 RESID 19 (K): CA 57.772 57.772 56.978 0.793 RESID 19 (K): CB 31.602 31.602 32.305 -0.703 RESID 19 (K): H 7.892 7.892 8.182 -0.290 RESID 20 (G): N 116.709 116.709 112.659 4.050 RESID 20 (G): CA 43.763 43.763 45.574 -1.811 RESID 20 (G): H 8.615 8.615 8.562 0.053 RESID 21 (L): N 123.004 123.004 123.863 -0.859 RESID 21 (L): HA 4.588 4.588 4.669 -0.081 RESID 21 (L): CA 53.365 53.365 53.878 -0.513 RESID 21 (L): CB 40.962 40.962 46.089 -5.127 RESID 21 (L): H 8.013 8.013 7.915 0.098 RESID 22 (Q): N 117.503 117.503 118.778 -1.275 RESID 22 (Q): HA 5.128 5.128 5.126 0.002 RESID 22 (Q): CA 53.669 53.669 54.429 -0.760 RESID 22 (Q): CB 30.914 30.914 31.376 -0.462 RESID 22 (Q): H 8.223 8.223 8.269 -0.046 RESID 23 (E): N 118.126 118.126 123.449 -5.323 RESID 23 (E): HA 4.563 4.563 4.657 -0.094 RESID 23 (E): CA 52.867 52.867 55.472 -2.605 RESID 23 (E): CB 32.874 32.874 33.202 -0.328 RESID 23 (E): H 8.188 8.188 8.698 -0.510 RESID 24 (N): N 125.841 125.841 123.452 2.389 RESID 24 (N): HA 4.778 4.778 5.102 -0.324 RESID 24 (N): CA 52.511 52.511 53.846 -1.335 RESID 24 (N): CB 39.746 39.746 39.389 0.357 RESID 24 (N): H 9.390 9.390 8.704 0.686 RESID 25 (F): N 122.824 122.824 122.010 0.814 RESID 25 (F): HA 4.651 4.651 4.796 -0.145 RESID 25 (F): CA 57.123 57.123 56.526 0.597 RESID 25 (F): CB 39.059 39.059 43.300 -4.241 RESID 25 (F): H 8.061 8.061 8.673 -0.612 RESID 26 (K): N 119.114 119.114 122.005 -2.891 RESID 26 (K): HA 5.244 5.244 4.702 0.542 RESID 26 (K): CA 52.976 52.976 55.962 -2.986 RESID 26 (K): CB 34.661 34.661 35.884 -1.223 RESID 26 (K): H 9.255 9.255 8.634 0.621 RESID 27 (A): N 125.583 125.583 127.836 -2.253 RESID 27 (A): HA 5.262 5.262 5.592 -0.330 RESID 27 (A): CA 48.817 48.817 51.113 -2.296 RESID 27 (A): CB 21.160 21.160 22.107 -0.947 RESID 27 (A): H 9.120 9.120 8.544 0.576 RESID 28 (T): HA 4.837 4.837 4.772 0.065 RESID 28 (T): CA 60.566 60.566 60.907 -0.341 RESID 28 (T): CB 69.478 69.478 70.800 -1.322 RESID 28 (T): H 9.062 9.062 8.443 0.619 RESID 29 (G): N 115.789 115.789 113.861 1.928 RESID 29 (G): CA 44.316 44.316 43.867 0.449 RESID 29 (G): H 9.662 9.662 9.231 0.431 RESID 30 (I): N 123.084 123.084 122.228 0.856 RESID 30 (I): HA 4.778 4.778 4.577 0.201 RESID 30 (I): CA 59.388 59.388 58.494 0.894 RESID 30 (I): CB 36.883 36.883 40.989 -4.106 RESID 30 (I): H 7.914 7.914 8.466 -0.552 RESID 31 (F): N 125.209 125.209 120.674 4.535 RESID 31 (F): HA 5.370 5.370 5.242 0.128 RESID 31 (F): CA 56.487 56.487 56.510 -0.022 RESID 31 (F): CB 41.153 41.153 42.640 -1.487 RESID 31 (F): H 8.316 8.316 8.114 0.202 RESID 32 (T): N 113.842 113.842 115.937 -2.095 RESID 32 (T): HA 4.404 4.404 4.186 0.218 RESID 32 (T): CA 64.157 64.157 64.671 -0.514 RESID 32 (T): CB 68.540 68.540 68.957 -0.417 RESID 32 (T): H 9.335 9.335 8.946 0.389 RESID 33 (D): N 118.799 118.799 119.965 -1.166 RESID 33 (D): HA 4.621 4.621 4.753 -0.132 RESID 33 (D): CA 51.963 51.963 53.301 -1.338 RESID 33 (D): CB 38.494 38.494 40.473 -1.979 RESID 33 (D): H 7.689 7.689 8.463 -0.774 RESID 34 (N): N 112.993 112.993 113.630 -0.637 RESID 34 (N): HA 4.348 4.348 4.366 -0.018 RESID 34 (N): CA 54.346 54.346 54.737 -0.391 RESID 34 (N): CB 36.490 36.490 36.546 -0.056 RESID 34 (N): H 8.370 8.370 8.006 0.364 RESID 35 (S): N 115.543 115.543 115.597 -0.054 RESID 35 (S): HA 4.413 4.413 4.630 -0.217 RESID 35 (S): CA 57.882 57.882 57.503 0.379 RESID 35 (S): CB 63.770 63.770 64.528 -0.757 RESID 35 (S): H 7.990 7.990 7.943 0.047 RESID 36 (N): N 116.051 116.051 125.584 -9.533 RESID 36 (N): CA 50.674 50.674 53.415 -2.741 RESID 36 (N): CB 41.799 41.799 40.042 1.757 RESID 36 (N): H 8.518 8.518 8.783 -0.265 RESID 37 (S): N 113.191 113.191 117.619 -4.428 RESID 37 (S): HA 4.715 4.715 4.757 -0.042 RESID 37 (S): CA 56.801 56.801 57.394 -0.593 RESID 37 (S): CB 64.872 64.872 66.880 -2.008 RESID 37 (S): H 8.667 8.667 9.268 -0.601 RESID 38 (D): N 123.961 123.961 121.768 2.193 RESID 38 (D): HA 4.987 4.987 4.759 0.228 RESID 38 (D): CA 54.201 54.201 53.169 1.032 RESID 38 (D): CB 39.929 39.929 41.218 -1.289 RESID 38 (D): H 8.848 8.848 8.509 0.339 RESID 39 (I): N 121.217 121.217 115.974 5.243 RESID 39 (I): HA 4.871 4.871 3.827 1.044 RESID 39 (I): CA 59.707 59.707 61.885 -2.178 RESID 39 (I): CB 37.086 37.086 35.253 1.833 RESID 39 (I): H 8.815 8.815 8.380 0.435 RESID 40 (T): N 122.868 122.868 115.693 7.175 RESID 40 (T): HA 4.288 4.288 4.192 0.096 RESID 40 (T): CB 68.527 68.527 69.136 -0.609 RESID 40 (T): H 8.679 8.679 8.304 0.375 RESID 41 (D): N 114.082 114.082 119.738 -5.656 RESID 41 (D): HA 3.698 3.698 4.802 -1.104 RESID 41 (D): CA 53.478 53.478 53.636 -0.158 RESID 41 (D): CB 38.718 38.718 40.642 -1.924 RESID 41 (D): H 8.539 8.539 8.431 0.108 RESID 42 (Q): N 117.086 117.086 115.894 1.192 RESID 42 (Q): HA 4.151 4.151 4.055 0.096 RESID 42 (Q): CA 55.536 55.536 55.828 -0.292 RESID 42 (Q): CB 30.216 30.216 27.477 2.739 RESID 42 (Q): H 7.718 7.718 7.214 0.504 RESID 43 (V): N 109.916 109.916 123.144 -13.228 RESID 43 (V): HA 4.089 4.089 3.902 0.187 RESID 43 (V): CA 58.840 58.840 63.571 -4.731 RESID 43 (V): CB 31.273 31.273 32.233 -0.960 RESID 43 (V): H 6.902 6.902 8.737 -1.835 RESID 44 (T): N 116.273 116.273 126.597 -10.324 RESID 44 (T): HA 4.315 4.315 4.536 -0.221 RESID 44 (T): CA 61.651 61.651 62.533 -0.882 RESID 44 (T): CB 68.890 68.890 69.129 -0.239 RESID 44 (T): H 8.787 8.787 8.022 0.765 RESID 45 (W): N 132.098 132.098 125.175 6.923 RESID 45 (W): HA 5.245 5.245 4.945 0.300 RESID 45 (W): CA 55.387 55.387 54.987 0.400 RESID 45 (W): CB 30.077 30.077 31.508 -1.431 RESID 45 (W): H 10.351 10.351 8.076 2.275 RESID 46 (D): N 121.897 121.897 121.546 0.351 RESID 46 (D): HA 4.857 4.857 4.957 -0.100 RESID 46 (D): CA 52.797 52.797 53.624 -0.827 RESID 46 (D): CB 45.075 45.075 45.070 0.005 RESID 46 (D): H 9.471 9.471 8.449 1.022 RESID 47 (S): N 113.803 113.803 118.893 -5.090 RESID 47 (S): HA 5.043 5.043 5.234 -0.191 RESID 47 (S): CA 53.059 53.059 56.968 -3.909 RESID 47 (S): CB 64.880 64.880 66.334 -1.454 RESID 47 (S): H 8.502 8.502 8.507 -0.005 RESID 48 (S): N 119.614 119.614 119.758 -0.144 RESID 48 (S): HA 4.264 4.264 4.362 -0.098 RESID 48 (S): CA 59.404 59.404 59.259 0.145 RESID 48 (S): CB 62.026 62.026 63.527 -1.501 RESID 48 (S): H 8.517 8.517 8.724 -0.207 RESID 49 (N): N 118.259 118.259 117.605 0.654 RESID 49 (N): HA 4.898 4.898 4.486 0.412 RESID 49 (N): CA 52.841 52.841 54.385 -1.544 RESID 49 (N): CB 37.720 37.720 38.521 -0.801 RESID 49 (N): H 7.816 7.816 7.811 0.005 RESID 50 (T): N 119.289 119.289 115.258 4.031 RESID 50 (T): HA 4.541 4.541 4.547 -0.006 RESID 50 (T): CA 62.137 62.137 63.514 -1.377 RESID 50 (T): CB 67.100 67.100 70.145 -3.045 RESID 50 (T): H 9.049 9.049 8.271 0.778 RESID 51 (D): N 118.825 118.825 119.540 -0.715 RESID 51 (D): HA 4.586 4.586 4.700 -0.114 RESID 51 (D): CA 54.690 54.690 54.661 0.029 RESID 51 (D): CB 39.658 39.658 42.836 -3.178 RESID 51 (D): H 8.251 8.251 7.940 0.311 RESID 52 (I): N 118.411 118.411 119.417 -1.006 RESID 52 (I): HA 3.925 3.925 4.253 -0.328 RESID 52 (I): CA 61.681 61.681 61.847 -0.166 RESID 52 (I): CB 38.896 38.896 38.347 0.549 RESID 52 (I): H 7.169 7.169 7.498 -0.329 RESID 53 (L): N 120.128 120.128 124.784 -4.656 RESID 53 (L): HA 5.021 5.021 4.964 0.057 RESID 53 (L): CA 53.281 53.281 53.596 -0.315 RESID 53 (L): CB 46.405 46.405 45.549 0.856 RESID 53 (L): H 7.876 7.876 7.891 -0.015 RESID 54 (S): N 122.251 122.251 117.004 5.247 RESID 54 (S): HA 4.959 4.959 4.893 0.066 RESID 54 (S): CA 54.724 54.724 57.091 -2.367 RESID 54 (S): CB 64.417 64.417 65.793 -1.376 RESID 54 (S): H 8.650 8.650 8.582 0.068 RESID 55 (I): N 123.973 123.973 125.015 -1.042 RESID 55 (I): HA 4.901 4.901 4.167 0.734 RESID 55 (I): CA 58.868 58.868 60.132 -1.264 RESID 55 (I): CB 41.418 41.418 40.641 0.777 RESID 55 (I): H 9.082 9.082 8.450 0.632 RESID 56 (S): N 119.539 119.539 123.768 -4.229 RESID 56 (S): HA 4.387 4.387 3.898 0.489 RESID 56 (S): CA 56.626 56.626 57.201 -0.575 RESID 56 (S): CB 63.106 63.106 64.518 -1.412 RESID 56 (S): H 7.905 7.905 8.456 -0.551 RESID 57 (N): N 124.209 124.209 122.175 2.034 RESID 57 (N): HA 5.019 5.019 4.879 0.140 RESID 57 (N): CA 52.469 52.469 53.674 -1.205 RESID 57 (N): CB 40.090 40.090 39.987 0.103 RESID 57 (N): H 8.945 8.945 8.327 0.618 RESID 58 (A): N 124.300 124.300 122.250 2.050 RESID 58 (A): HA 4.133 4.133 4.530 -0.397 RESID 58 (A): CA 51.287 51.287 52.703 -1.416 RESID 58 (A): CB 18.354 18.354 18.188 0.166 RESID 58 (A): H 8.150 8.150 8.010 0.140 RESID 59 (S): N 113.299 113.299 113.296 0.003 RESID 59 (S): HA 4.698 4.698 4.233 0.465 RESID 59 (S): CA 60.003 60.003 60.882 -0.879 RESID 59 (S): CB 62.574 62.574 63.258 -0.684 RESID 59 (S): H 8.377 8.377 8.375 0.002 RESID 60 (D): N 116.275 116.275 115.584 0.691 RESID 60 (D): HA 4.662 4.662 4.704 -0.042 RESID 60 (D): CA 52.759 52.759 55.009 -2.250 RESID 60 (D): CB 39.712 39.712 41.896 -2.184 RESID 60 (D): H 8.311 8.311 7.970 0.341 RESID 61 (S): N 112.649 112.649 113.747 -1.098 RESID 61 (S): HA 4.630 4.630 4.432 0.198 RESID 61 (S): CA 56.180 56.180 59.141 -2.961 RESID 61 (S): CB 61.843 61.843 63.182 -1.339 RESID 61 (S): H 7.588 7.588 8.339 -0.751 RESID 62 (H): N 119.790 119.790 119.852 -0.062 RESID 62 (H): HA 4.047 4.047 4.716 -0.669 RESID 62 (H): CA 56.919 56.919 54.794 2.125 RESID 62 (H): CB 27.524 27.524 30.326 -2.802 RESID 62 (H): H 8.030 8.030 8.070 -0.040 RESID 63 (G): N 113.301 113.301 107.740 5.561 RESID 63 (G): CA 43.653 43.653 44.236 -0.583 RESID 63 (G): H 8.733 8.733 8.359 0.374 RESID 64 (L): N 120.664 120.664 123.039 -2.375 RESID 64 (L): HA 4.386 4.386 4.796 -0.410 RESID 64 (L): CA 54.893 54.893 55.251 -0.358 RESID 64 (L): CB 41.463 41.463 46.928 -5.465 RESID 64 (L): H 7.679 7.679 9.109 -1.430 RESID 65 (A): N 108.347 108.347 124.214 -15.867 RESID 65 (A): HA 5.402 5.402 4.560 0.842 RESID 65 (A): CA 49.267 49.267 50.584 -1.317 RESID 65 (A): CB 21.555 21.555 21.757 -0.202 RESID 65 (A): H 9.874 9.874 8.785 1.089 RESID 66 (S): N 115.951 115.951 118.692 -2.741 RESID 66 (S): HA 4.909 4.909 5.471 -0.562 RESID 66 (S): CA 56.645 56.645 56.445 0.200 RESID 66 (S): CB 63.823 63.823 64.840 -1.017 RESID 66 (S): H 8.938 8.938 8.570 0.368 RESID 67 (T): N 113.595 113.595 118.497 -4.902 RESID 67 (T): HA 4.649 4.649 4.674 -0.025 RESID 67 (T): CA 59.216 59.216 60.322 -1.106 RESID 67 (T): CB 69.006 69.006 70.325 -1.319 RESID 67 (T): H 8.258 8.258 8.018 0.240 RESID 68 (L): N 124.152 124.152 121.242 2.910 RESID 68 (L): HA 4.356 4.356 4.740 -0.384 RESID 68 (L): CA 55.112 55.112 54.721 0.391 RESID 68 (L): CB 42.915 42.915 42.322 0.593 RESID 68 (L): H 8.616 8.616 8.094 0.522 RESID 69 (N): N 115.821 115.821 116.326 -0.505 RESID 69 (N): HA 4.644 4.644 4.803 -0.159 RESID 69 (N): CA 51.456 51.456 51.675 -0.219 RESID 69 (N): CB 42.306 42.306 39.965 2.341 RESID 69 (N): H 7.965 7.965 7.904 0.061 RESID 70 (Q): N 114.564 114.564 116.663 -2.099 RESID 70 (Q): HA 3.925 3.925 4.574 -0.649 RESID 70 (Q): CA 55.237 55.237 54.885 0.352 RESID 70 (Q): CB 29.006 29.006 28.875 0.131 RESID 70 (Q): H 8.287 8.287 8.621 -0.334 RESID 71 (G): N 108.006 108.006 108.373 -0.367 RESID 71 (G): CA 43.686 43.686 45.258 -1.571 RESID 71 (G): H 8.520 8.520 7.837 0.683 RESID 72 (N): N 117.784 117.784 119.047 -1.263 RESID 72 (N): HA 5.473 5.473 5.054 0.419 RESID 72 (N): CA 51.691 51.691 52.348 -0.657 RESID 72 (N): CB 39.896 39.896 40.825 -0.929 RESID 72 (N): H 8.420 8.420 8.371 0.049 RESID 73 (V): N 115.849 115.849 116.215 -0.366 RESID 73 (V): HA 4.531 4.531 4.560 -0.029 RESID 73 (V): CA 58.975 58.975 60.093 -1.117 RESID 73 (V): CB 35.179 35.179 35.191 -0.012 RESID 73 (V): H 8.990 8.990 8.968 0.022 RESID 74 (K): N 123.196 123.196 123.890 -0.694 RESID 74 (K): HA 5.156 5.156 4.763 0.393 RESID 74 (K): CA 53.881 53.881 54.874 -0.993 RESID 74 (K): CB 33.597 33.597 33.532 0.065 RESID 74 (K): H 8.716 8.716 8.747 -0.031 RESID 75 (V): N 129.522 129.522 129.114 0.408 RESID 75 (V): HA 4.542 4.542 4.872 -0.330 RESID 75 (V): CA 60.816 60.816 61.477 -0.661 RESID 75 (V): CB 32.483 32.483 33.486 -1.002 RESID 75 (V): H 8.975 8.975 8.407 0.568 RESID 76 (T): N 120.548 120.548 123.630 -3.082 RESID 76 (T): HA 5.066 5.066 4.753 0.313 RESID 76 (T): CA 59.783 59.783 60.708 -0.925 RESID 76 (T): CB 70.733 70.733 71.393 -0.660 RESID 76 (T): H 8.650 8.650 8.687 -0.037 RESID 77 (A): N 126.454 126.454 125.683 0.771 RESID 77 (A): HA 4.380 4.380 5.313 -0.933 RESID 77 (A): CA 48.430 48.430 50.241 -1.811 RESID 77 (A): CB 20.544 20.544 22.821 -2.277 RESID 77 (A): H 8.674 8.674 8.781 -0.107 RESID 78 (S): N 113.568 113.568 114.901 -1.333 RESID 78 (S): HA 5.376 5.376 4.881 0.495 RESID 78 (S): CA 56.077 56.077 58.102 -2.025 RESID 78 (S): CB 65.730 65.730 65.812 -0.082 RESID 78 (S): H 8.117 8.117 8.206 -0.089 RESID 79 (I): N 121.071 121.071 124.064 -2.993 RESID 79 (I): HA 4.141 4.141 4.244 -0.103 RESID 79 (I): CA 61.124 61.124 60.373 0.751 RESID 79 (I): CB 38.809 38.809 41.269 -2.459 RESID 79 (I): H 8.446 8.446 8.329 0.117 RESID 80 (G): N 117.157 117.157 115.803 1.354 RESID 80 (G): CA 46.006 46.006 46.843 -0.837 RESID 80 (G): H 8.899 8.899 8.432 0.467 RESID 81 (G): N 110.715 110.715 111.211 -0.496 RESID 81 (G): CA 44.378 44.378 45.120 -0.742 RESID 81 (G): H 8.742 8.742 8.158 0.584 RESID 82 (I): N 124.113 124.113 121.894 2.219 RESID 82 (I): HA 4.200 4.200 4.324 -0.124 RESID 82 (I): CA 59.033 59.033 59.354 -0.321 RESID 82 (I): CB 36.777 36.777 38.729 -1.952 RESID 82 (I): H 8.188 8.188 7.914 0.274 RESID 83 (Q): N 122.455 122.455 121.844 0.611 RESID 83 (Q): HA 5.395 5.395 4.542 0.853 RESID 83 (Q): CA 53.020 53.020 54.095 -1.075 RESID 83 (Q): CB 32.515 32.515 32.816 -0.301 RESID 83 (Q): H 8.423 8.423 8.251 0.172 RESID 84 (G): N 111.437 111.437 107.382 4.055 RESID 84 (G): H 8.931 8.931 8.860 0.071 RESID 85 (S): N 113.878 113.878 115.378 -1.500 RESID 85 (S): HA 5.841 5.841 5.219 0.622 RESID 85 (S): CA 56.264 56.264 57.470 -1.206 RESID 85 (S): CB 66.946 66.946 67.151 -0.205 RESID 85 (S): H 8.710 8.710 8.417 0.293 RESID 86 (T): N 115.389 115.389 116.077 -0.688 RESID 86 (T): HA 4.772 4.772 4.536 0.236 RESID 86 (T): CA 60.313 60.313 61.425 -1.112 RESID 86 (T): CB 69.852 69.852 71.645 -1.794 RESID 86 (T): H 8.854 8.854 8.983 -0.129 RESID 87 (D): N 124.623 124.623 122.137 2.486 RESID 87 (D): HA 5.436 5.436 4.807 0.629 RESID 87 (D): CA 53.796 53.796 53.190 0.606 RESID 87 (D): CB 42.010 42.010 43.015 -1.005 RESID 87 (D): H 7.953 7.953 8.144 -0.191 RESID 88 (F): N 123.574 123.574 123.323 0.251 RESID 88 (F): HA 4.931 4.931 5.600 -0.669 RESID 88 (F): CA 56.968 56.968 56.289 0.679 RESID 88 (F): CB 42.884 42.884 43.729 -0.845 RESID 88 (F): H 9.094 9.094 8.658 0.436 RESID 89 (K): N 126.965 126.965 123.588 3.377 RESID 89 (K): HA 5.038 5.038 4.900 0.138 RESID 89 (K): CA 53.889 53.889 55.289 -1.401 RESID 89 (K): CB 34.669 34.669 34.579 0.090 RESID 89 (K): H 7.269 7.269 8.425 -1.156 RESID 90 (V): N 126.148 126.148 129.631 -3.483 RESID 90 (V): HA 5.011 5.011 5.105 -0.094 RESID 90 (V): CA 59.547 59.547 61.280 -1.733 RESID 90 (V): CB 30.948 30.948 32.318 -1.370 RESID 90 (V): H 9.086 9.086 8.490 0.596 RESID 91 (T): N 120.505 120.505 121.521 -1.016 RESID 91 (T): HA 4.568 4.568 4.680 -0.112 RESID 91 (T): CA 59.348 59.348 60.059 -0.711 RESID 91 (T): CB 68.970 68.970 71.479 -2.509 RESID 91 (T): H 8.757 8.757 8.219 0.538 N HA C CA CB H RESID 3 (A): 0.799 -0.327 ----- -0.938 -1.875 0.511 RESID 4 (A): -1.706 -0.187 ----- -0.710 -1.557 -0.197 RESID 5 (L): 4.779 -0.913 ----- -0.962 -0.828 0.090 RESID 6 (V): 3.853 -0.157 ----- -0.343 -1.336 1.255 RESID 7 (S): -1.691 -0.304 ----- -0.921 -1.940 0.060 RESID 8 (I): 2.441 -0.529 ----- -0.301 -0.880 0.258 RESID 9 (S): 0.911 -0.016 ----- -2.200 0.449 0.357 RESID 10 (V): 4.874 0.084 ----- 1.514 -0.214 0.465 RESID 11 (S): 0.443 ----- ----- ----- 1.319 0.613 RESID 12 (P): ----- 0.397 ----- -1.724 1.452 ----- RESID 13 (T): -1.759 0.315 ----- -1.348 -0.856 -0.001 RESID 14 (N): -0.997 -0.019 ----- 0.988 -0.724 -0.101 RESID 15 (S): -2.209 -0.109 ----- -1.532 -0.499 1.547 RESID 16 (T): -1.219 0.117 ----- -2.405 0.542 -0.167 RESID 17 (V): -2.862 -0.258 ----- -0.768 -0.342 -0.636 RESID 18 (A): -0.591 -0.236 ----- -1.044 -0.725 -0.605 RESID 19 (K): -2.402 -0.620 ----- 0.793 -0.703 -0.290 RESID 20 (G): 4.050 ----- ----- -1.811 ----- 0.053 RESID 21 (L): -0.859 -0.081 ----- -0.513 -5.127 0.098 RESID 22 (Q): -1.275 0.002 ----- -0.760 -0.462 -0.046 RESID 23 (E): -5.323 -0.094 ----- -2.605 -0.328 -0.510 RESID 24 (N): 2.389 -0.324 ----- -1.335 0.357 0.686 RESID 25 (F): 0.814 -0.145 ----- 0.597 -4.241 -0.612 RESID 26 (K): -2.891 0.542 ----- -2.986 -1.223 0.621 RESID 27 (A): -2.253 -0.330 ----- -2.296 -0.947 0.576 RESID 28 (T): ----- 0.065 ----- -0.341 -1.322 0.619 RESID 29 (G): 1.928 ----- ----- 0.449 ----- 0.431 RESID 30 (I): 0.856 0.201 ----- 0.894 -4.106 -0.552 RESID 31 (F): 4.535 0.128 ----- -0.022 -1.487 0.202 RESID 32 (T): -2.095 0.218 ----- -0.514 -0.417 0.389 RESID 33 (D): -1.166 -0.132 ----- -1.338 -1.979 -0.774 RESID 34 (N): -0.637 -0.018 ----- -0.391 -0.056 0.364 RESID 35 (S): -0.054 -0.217 ----- 0.379 -0.757 0.047 RESID 36 (N): -9.533 ----- ----- -2.741 1.757 -0.265 RESID 37 (S): -4.428 -0.042 ----- -0.593 -2.008 -0.601 RESID 38 (D): 2.193 0.228 ----- 1.032 -1.289 0.339 RESID 39 (I): 5.243 1.044 ----- -2.178 1.833 0.435 RESID 40 (T): 7.175 0.096 ----- ----- -0.609 0.375 RESID 41 (D): -5.656 -1.104 ----- -0.158 -1.924 0.108 RESID 42 (Q): 1.192 0.096 ----- -0.292 2.739 0.504 RESID 43 (V): -13.228 0.187 ----- -4.731 -0.960 -1.835 RESID 44 (T): -10.324 -0.221 ----- -0.882 -0.239 0.765 RESID 45 (W): 6.923 0.300 ----- 0.400 -1.431 2.275 RESID 46 (D): 0.351 -0.100 ----- -0.827 0.005 1.022 RESID 47 (S): -5.090 -0.191 ----- -3.909 -1.454 -0.005 RESID 48 (S): -0.144 -0.098 ----- 0.145 -1.501 -0.207 RESID 49 (N): 0.654 0.412 ----- -1.544 -0.801 0.005 RESID 50 (T): 4.031 -0.006 ----- -1.377 -3.045 0.778 RESID 51 (D): -0.715 -0.114 ----- 0.029 -3.178 0.311 RESID 52 (I): -1.006 -0.328 ----- -0.166 0.549 -0.329 RESID 53 (L): -4.656 0.057 ----- -0.315 0.856 -0.015 RESID 54 (S): 5.247 0.066 ----- -2.367 -1.376 0.068 RESID 55 (I): -1.042 0.734 ----- -1.264 0.777 0.632 RESID 56 (S): -4.229 0.489 ----- -0.575 -1.412 -0.551 RESID 57 (N): 2.034 0.140 ----- -1.205 0.103 0.618 RESID 58 (A): 2.050 -0.397 ----- -1.416 0.166 0.140 RESID 59 (S): 0.003 0.465 ----- -0.879 -0.684 0.002 RESID 60 (D): 0.691 -0.042 ----- -2.250 -2.184 0.341 RESID 61 (S): -1.098 0.198 ----- -2.961 -1.339 -0.751 RESID 62 (H): -0.062 -0.669 ----- 2.125 -2.802 -0.040 RESID 63 (G): 5.561 ----- ----- -0.583 ----- 0.374 RESID 64 (L): -2.375 -0.410 ----- -0.358 -5.465 -1.430 RESID 65 (A): -15.867 0.842 ----- -1.317 -0.202 1.089 RESID 66 (S): -2.741 -0.562 ----- 0.200 -1.017 0.368 RESID 67 (T): -4.902 -0.025 ----- -1.106 -1.319 0.240 RESID 68 (L): 2.910 -0.384 ----- 0.391 0.593 0.522 RESID 69 (N): -0.505 -0.159 ----- -0.219 2.341 0.061 RESID 70 (Q): -2.099 -0.649 ----- 0.352 0.131 -0.334 RESID 71 (G): -0.367 ----- ----- -1.571 ----- 0.683 RESID 72 (N): -1.263 0.419 ----- -0.657 -0.929 0.049 RESID 73 (V): -0.366 -0.029 ----- -1.117 -0.012 0.022 RESID 74 (K): -0.694 0.393 ----- -0.993 0.065 -0.031 RESID 75 (V): 0.408 -0.330 ----- -0.661 -1.002 0.568 RESID 76 (T): -3.082 0.313 ----- -0.925 -0.660 -0.037 RESID 77 (A): 0.771 -0.933 ----- -1.811 -2.277 -0.107 RESID 78 (S): -1.333 0.495 ----- -2.025 -0.082 -0.089 RESID 79 (I): -2.993 -0.103 ----- 0.751 -2.459 0.117 RESID 80 (G): 1.354 ----- ----- -0.837 ----- 0.467 RESID 81 (G): -0.496 ----- ----- -0.742 ----- 0.584 RESID 82 (I): 2.219 -0.124 ----- -0.321 -1.952 0.274 RESID 83 (Q): 0.611 0.853 ----- -1.075 -0.301 0.172 RESID 84 (G): 4.055 ----- ----- ----- ----- 0.071 RESID 85 (S): -1.500 0.622 ----- -1.206 -0.205 0.293 RESID 86 (T): -0.688 0.236 ----- -1.112 -1.794 -0.129 RESID 87 (D): 2.486 0.629 ----- 0.606 -1.005 -0.191 RESID 88 (F): 0.251 -0.669 ----- 0.679 -0.845 0.436 RESID 89 (K): 3.377 0.138 ----- -1.401 0.090 -1.156 RESID 90 (V): -3.483 -0.094 ----- -1.733 -1.370 0.596 RESID 91 (T): -1.016 -0.112 ----- -0.711 -2.509 0.538 DATA CS_STAT_INFO N RMS: 3.852 ppm Count: 87 Average Difference: 0.512 +/- 3.840 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 94 Average Difference: 0.049 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.429 ppm Count: 87 Average Difference: 0.858 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.683 ppm Count: 83 Average Difference: 0.889 +/- 1.438 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 88 Average Difference: -0.147 +/- 0.581 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.180 -0.903 RESID 2 (P): CA 61.221 61.221 62.830 -1.609 RESID 2 (P): CB 31.416 31.416 33.621 -2.205 RESID 3 (A): N 123.804 123.804 123.621 0.183 RESID 3 (A): HA 4.206 4.206 4.512 -0.306 RESID 3 (A): CA 51.395 51.395 51.854 -0.459 RESID 3 (A): CB 18.840 18.840 21.167 -2.327 RESID 3 (A): H 8.647 8.647 8.212 0.435 RESID 4 (A): N 124.058 124.058 125.886 -1.828 RESID 4 (A): HA 4.709 4.709 4.814 -0.105 RESID 4 (A): CA 50.022 50.022 50.817 -0.795 RESID 4 (A): CB 19.897 19.897 21.027 -1.130 RESID 4 (A): H 8.239 8.239 8.475 -0.236 RESID 5 (L): N 124.018 124.018 121.285 2.733 RESID 5 (L): HA 3.372 3.372 3.709 -0.337 RESID 5 (L): CA 55.008 55.008 56.042 -1.034 RESID 5 (L): CB 41.242 41.242 41.576 -0.334 RESID 5 (L): H 8.560 8.560 8.253 0.307 RESID 6 (V): N 123.357 123.357 117.117 6.240 RESID 6 (V): HA 4.097 4.097 4.307 -0.210 RESID 6 (V): CA 62.340 62.340 62.514 -0.174 RESID 6 (V): CB 32.948 32.948 34.134 -1.186 RESID 6 (V): H 9.119 9.119 8.190 0.929 RESID 7 (S): N 112.137 112.137 114.221 -2.084 RESID 7 (S): HA 4.445 4.445 4.895 -0.450 RESID 7 (S): CA 56.349 56.349 57.422 -1.073 RESID 7 (S): CB 64.361 64.361 66.680 -2.318 RESID 7 (S): H 7.680 7.680 7.767 -0.087 RESID 8 (I): N 118.674 118.674 115.311 3.363 RESID 8 (I): HA 4.673 4.673 5.240 -0.567 RESID 8 (I): CA 59.146 59.146 59.193 -0.047 RESID 8 (I): CB 41.674 41.674 42.633 -0.959 RESID 8 (I): H 8.354 8.354 8.120 0.234 RESID 9 (S): N 121.319 121.319 119.053 2.266 RESID 9 (S): HA 4.863 4.863 4.933 -0.070 RESID 9 (S): CA 55.381 55.381 57.224 -1.843 RESID 9 (S): CB 64.243 64.243 63.623 0.620 RESID 9 (S): H 9.028 9.028 8.713 0.315 RESID 10 (V): N 127.509 127.509 121.888 5.621 RESID 10 (V): HA 5.050 5.050 4.869 0.181 RESID 10 (V): CA 60.912 60.912 60.100 0.812 RESID 10 (V): CB 33.387 33.387 33.889 -0.502 RESID 10 (V): H 8.911 8.911 8.607 0.304 RESID 11 (S): N 121.860 121.860 121.903 -0.043 RESID 11 (S): CB 64.373 64.373 63.119 1.254 RESID 11 (S): H 9.206 9.206 8.887 0.319 RESID 12 (P): HA 4.704 4.704 4.436 0.268 RESID 12 (P): CA 60.899 60.899 62.694 -1.795 RESID 12 (P): CB 34.089 34.089 32.107 1.982 RESID 13 (T): N 116.137 116.137 117.503 -1.366 RESID 13 (T): HA 4.770 4.770 4.382 0.388 RESID 13 (T): CA 60.153 60.153 61.373 -1.220 RESID 13 (T): CB 69.426 69.426 70.452 -1.026 RESID 13 (T): H 8.679 8.679 8.370 0.309 RESID 14 (N): N 124.457 124.457 124.366 0.091 RESID 14 (N): HA 4.695 4.695 4.698 -0.003 RESID 14 (N): CA 53.128 53.128 52.094 1.034 RESID 14 (N): CB 36.593 36.593 37.892 -1.299 RESID 14 (N): H 8.710 8.710 8.672 0.038 RESID 15 (S): N 113.673 113.673 117.063 -3.390 RESID 15 (S): HA 4.648 4.648 4.574 0.074 RESID 15 (S): CA 55.644 55.644 56.792 -1.148 RESID 15 (S): CB 63.953 63.953 64.933 -0.980 RESID 15 (S): H 9.127 9.127 7.359 1.768 RESID 16 (T): N 113.579 113.579 115.159 -1.580 RESID 16 (T): HA 4.976 4.976 4.838 0.138 RESID 16 (T): CA 58.445 58.445 59.895 -1.450 RESID 16 (T): CB 70.534 70.534 70.089 0.445 RESID 16 (T): H 7.962 7.962 8.103 -0.141 RESID 17 (V): N 121.479 121.479 120.467 1.012 RESID 17 (V): HA 4.320 4.320 4.623 -0.303 RESID 17 (V): CA 59.937 59.937 59.399 0.538 RESID 17 (V): CB 35.404 35.404 35.775 -0.371 RESID 17 (V): H 7.969 7.969 8.830 -0.861 RESID 18 (A): N 126.014 126.014 125.222 0.792 RESID 18 (A): HA 4.175 4.175 4.343 -0.168 RESID 18 (A): CA 50.963 50.963 51.972 -1.009 RESID 18 (A): CB 18.922 18.922 19.478 -0.556 RESID 18 (A): H 7.756 7.756 8.227 -0.471 RESID 19 (K): N 119.741 119.741 122.284 -2.543 RESID 19 (K): HA 3.487 3.487 4.198 -0.711 RESID 19 (K): CA 57.772 57.772 57.273 0.499 RESID 19 (K): CB 31.602 31.602 32.047 -0.445 RESID 19 (K): H 7.892 7.892 8.555 -0.663 RESID 20 (G): N 116.709 116.709 111.974 4.735 RESID 20 (G): CA 43.763 43.763 45.489 -1.726 RESID 20 (G): H 8.615 8.615 8.521 0.094 RESID 21 (L): N 123.004 123.004 123.007 -0.003 RESID 21 (L): HA 4.588 4.588 4.742 -0.154 RESID 21 (L): CA 53.365 53.365 53.312 0.053 RESID 21 (L): CB 40.962 40.962 45.912 -4.950 RESID 21 (L): H 8.013 8.013 8.017 -0.004 RESID 22 (Q): N 117.503 117.503 117.538 -0.035 RESID 22 (Q): HA 5.128 5.128 5.120 0.008 RESID 22 (Q): CA 53.669 53.669 54.349 -0.680 RESID 22 (Q): CB 30.914 30.914 32.221 -1.307 RESID 22 (Q): H 8.223 8.223 8.106 0.117 RESID 23 (E): N 118.126 118.126 120.389 -2.263 RESID 23 (E): HA 4.563 4.563 4.653 -0.090 RESID 23 (E): CA 52.867 52.867 55.557 -2.690 RESID 23 (E): CB 32.874 32.874 33.840 -0.966 RESID 23 (E): H 8.188 8.188 8.635 -0.447 RESID 24 (N): N 125.841 125.841 121.583 4.258 RESID 24 (N): HA 4.778 4.778 5.253 -0.475 RESID 24 (N): CA 52.511 52.511 52.626 -0.115 RESID 24 (N): CB 39.746 39.746 40.859 -1.113 RESID 24 (N): H 9.390 9.390 8.604 0.786 RESID 25 (F): N 122.824 122.824 121.876 0.948 RESID 25 (F): HA 4.651 4.651 4.967 -0.316 RESID 25 (F): CA 57.123 57.123 56.154 0.969 RESID 25 (F): CB 39.059 39.059 41.093 -2.034 RESID 25 (F): H 8.061 8.061 8.701 -0.640 RESID 26 (K): N 119.114 119.114 119.343 -0.229 RESID 26 (K): HA 5.244 5.244 4.477 0.767 RESID 26 (K): CA 52.976 52.976 56.270 -3.293 RESID 26 (K): CB 34.661 34.661 36.031 -1.370 RESID 26 (K): H 9.255 9.255 8.682 0.573 RESID 27 (A): N 125.583 125.583 126.822 -1.239 RESID 27 (A): HA 5.262 5.262 5.689 -0.427 RESID 27 (A): CA 48.817 48.817 50.492 -1.675 RESID 27 (A): CB 21.160 21.160 22.353 -1.193 RESID 27 (A): H 9.120 9.120 8.729 0.391 RESID 28 (T): HA 4.837 4.837 4.740 0.097 RESID 28 (T): CA 60.566 60.566 61.222 -0.656 RESID 28 (T): CB 69.478 69.478 70.447 -0.969 RESID 28 (T): H 9.062 9.062 8.398 0.664 RESID 29 (G): N 115.789 115.789 113.538 2.251 RESID 29 (G): CA 44.316 44.316 43.925 0.392 RESID 29 (G): H 9.662 9.662 9.279 0.383 RESID 30 (I): N 123.084 123.084 123.268 -0.184 RESID 30 (I): HA 4.778 4.778 4.542 0.236 RESID 30 (I): CA 59.388 59.388 60.398 -1.010 RESID 30 (I): CB 36.883 36.883 41.820 -4.937 RESID 30 (I): H 7.914 7.914 8.766 -0.852 RESID 31 (F): N 125.209 125.209 122.479 2.730 RESID 31 (F): HA 5.370 5.370 5.127 0.243 RESID 31 (F): CA 56.487 56.487 56.487 -0.000 RESID 31 (F): CB 41.153 41.153 42.197 -1.044 RESID 31 (F): H 8.316 8.316 8.339 -0.023 RESID 32 (T): N 113.842 113.842 116.529 -2.687 RESID 32 (T): HA 4.404 4.404 4.129 0.275 RESID 32 (T): CA 64.157 64.157 65.179 -1.022 RESID 32 (T): CB 68.540 68.540 68.992 -0.452 RESID 32 (T): H 9.335 9.335 8.839 0.496 RESID 33 (D): N 118.799 118.799 118.944 -0.145 RESID 33 (D): HA 4.621 4.621 4.679 -0.058 RESID 33 (D): CA 51.963 51.963 53.502 -1.539 RESID 33 (D): CB 38.494 38.494 39.363 -0.869 RESID 33 (D): H 7.689 7.689 8.393 -0.704 RESID 34 (N): N 112.993 112.993 115.092 -2.099 RESID 34 (N): HA 4.348 4.348 4.340 0.008 RESID 34 (N): CA 54.346 54.346 54.668 -0.322 RESID 34 (N): CB 36.490 36.490 36.748 -0.258 RESID 34 (N): H 8.370 8.370 7.993 0.377 RESID 35 (S): N 115.543 115.543 115.558 -0.015 RESID 35 (S): HA 4.413 4.413 4.584 -0.171 RESID 35 (S): CA 57.882 57.882 57.593 0.289 RESID 35 (S): CB 63.770 63.770 63.920 -0.150 RESID 35 (S): H 7.990 7.990 8.460 -0.470 RESID 36 (N): N 116.051 116.051 126.390 -10.339 RESID 36 (N): CA 50.674 50.674 52.996 -2.322 RESID 36 (N): CB 41.799 41.799 40.284 1.515 RESID 36 (N): H 8.518 8.518 8.675 -0.157 RESID 37 (S): N 113.191 113.191 117.675 -4.484 RESID 37 (S): HA 4.715 4.715 4.698 0.017 RESID 37 (S): CA 56.801 56.801 57.305 -0.504 RESID 37 (S): CB 64.872 64.872 66.916 -2.044 RESID 37 (S): H 8.667 8.667 9.158 -0.491 RESID 38 (D): N 123.961 123.961 123.701 0.260 RESID 38 (D): HA 4.987 4.987 4.787 0.200 RESID 38 (D): CA 54.201 54.201 53.142 1.059 RESID 38 (D): CB 39.929 39.929 41.008 -1.079 RESID 38 (D): H 8.848 8.848 8.583 0.265 RESID 39 (I): N 121.217 121.217 120.682 0.535 RESID 39 (I): HA 4.871 4.871 3.810 1.061 RESID 39 (I): CA 59.707 59.707 62.069 -2.362 RESID 39 (I): CB 37.086 37.086 35.964 1.122 RESID 39 (I): H 8.815 8.815 8.369 0.446 RESID 40 (T): N 122.868 122.868 116.111 6.757 RESID 40 (T): HA 4.288 4.288 4.001 0.287 RESID 40 (T): CB 68.527 68.527 68.894 -0.367 RESID 40 (T): H 8.679 8.679 8.398 0.281 RESID 41 (D): N 114.082 114.082 119.493 -5.411 RESID 41 (D): HA 3.698 3.698 4.836 -1.138 RESID 41 (D): CA 53.478 53.478 53.979 -0.501 RESID 41 (D): CB 38.718 38.718 40.709 -1.991 RESID 41 (D): H 8.539 8.539 8.434 0.105 RESID 42 (Q): N 117.086 117.086 116.662 0.424 RESID 42 (Q): HA 4.151 4.151 4.120 0.031 RESID 42 (Q): CA 55.536 55.536 55.952 -0.416 RESID 42 (Q): CB 30.216 30.216 27.015 3.201 RESID 42 (Q): H 7.718 7.718 7.604 0.114 RESID 43 (V): N 109.916 109.916 122.449 -12.533 RESID 43 (V): HA 4.089 4.089 3.928 0.161 RESID 43 (V): CA 58.840 58.840 63.402 -4.562 RESID 43 (V): CB 31.273 31.273 32.461 -1.188 RESID 43 (V): H 6.902 6.902 8.322 -1.420 RESID 44 (T): N 116.273 116.273 126.672 -10.399 RESID 44 (T): HA 4.315 4.315 4.436 -0.121 RESID 44 (T): CA 61.651 61.651 62.955 -1.304 RESID 44 (T): CB 68.890 68.890 68.888 0.002 RESID 44 (T): H 8.787 8.787 8.590 0.197 RESID 45 (W): N 132.098 132.098 124.167 7.931 RESID 45 (W): HA 5.245 5.245 4.917 0.328 RESID 45 (W): CA 55.387 55.387 55.267 0.120 RESID 45 (W): CB 30.077 30.077 31.000 -0.923 RESID 45 (W): H 10.351 10.351 8.130 2.221 RESID 46 (D): N 121.897 121.897 121.313 0.584 RESID 46 (D): HA 4.857 4.857 5.038 -0.181 RESID 46 (D): CA 52.797 52.797 53.795 -0.998 RESID 46 (D): CB 45.075 45.075 45.548 -0.473 RESID 46 (D): H 9.471 9.471 8.529 0.942 RESID 47 (S): N 113.803 113.803 118.265 -4.462 RESID 47 (S): HA 5.043 5.043 5.241 -0.198 RESID 47 (S): CA 53.059 53.059 57.042 -3.983 RESID 47 (S): CB 64.880 64.880 66.231 -1.351 RESID 47 (S): H 8.502 8.502 8.506 -0.004 RESID 48 (S): N 119.614 119.614 118.235 1.379 RESID 48 (S): HA 4.264 4.264 4.500 -0.236 RESID 48 (S): CA 59.404 59.404 59.394 0.010 RESID 48 (S): CB 62.026 62.026 63.713 -1.687 RESID 48 (S): H 8.517 8.517 8.581 -0.064 RESID 49 (N): N 118.259 118.259 118.166 0.093 RESID 49 (N): HA 4.898 4.898 4.445 0.453 RESID 49 (N): CA 52.841 52.841 54.455 -1.614 RESID 49 (N): CB 37.720 37.720 38.237 -0.517 RESID 49 (N): H 7.816 7.816 8.304 -0.488 RESID 50 (T): N 119.289 119.289 116.298 2.991 RESID 50 (T): HA 4.541 4.541 4.478 0.063 RESID 50 (T): CA 62.137 62.137 62.835 -0.698 RESID 50 (T): CB 67.100 67.100 69.608 -2.507 RESID 50 (T): H 9.049 9.049 8.536 0.513 RESID 51 (D): N 118.825 118.825 119.352 -0.527 RESID 51 (D): HA 4.586 4.586 4.742 -0.156 RESID 51 (D): CA 54.690 54.690 55.006 -0.316 RESID 51 (D): CB 39.658 39.658 42.254 -2.596 RESID 51 (D): H 8.251 8.251 8.418 -0.167 RESID 52 (I): N 118.411 118.411 119.833 -1.422 RESID 52 (I): HA 3.925 3.925 4.222 -0.297 RESID 52 (I): CA 61.681 61.681 61.702 -0.021 RESID 52 (I): CB 38.896 38.896 38.520 0.376 RESID 52 (I): H 7.169 7.169 7.653 -0.484 RESID 53 (L): N 120.128 120.128 124.034 -3.906 RESID 53 (L): HA 5.021 5.021 5.138 -0.117 RESID 53 (L): CA 53.281 53.281 53.706 -0.425 RESID 53 (L): CB 46.405 46.405 45.792 0.613 RESID 53 (L): H 7.876 7.876 7.763 0.113 RESID 54 (S): N 122.251 122.251 116.380 5.871 RESID 54 (S): HA 4.959 4.959 4.818 0.141 RESID 54 (S): CA 54.724 54.724 57.064 -2.340 RESID 54 (S): CB 64.417 64.417 65.844 -1.427 RESID 54 (S): H 8.650 8.650 8.697 -0.047 RESID 55 (I): N 123.973 123.973 123.863 0.110 RESID 55 (I): HA 4.901 4.901 4.180 0.721 RESID 55 (I): CA 58.868 58.868 58.825 0.043 RESID 55 (I): CB 41.418 41.418 38.817 2.601 RESID 55 (I): H 9.082 9.082 8.240 0.842 RESID 56 (S): N 119.539 119.539 122.464 -2.925 RESID 56 (S): HA 4.387 4.387 3.988 0.399 RESID 56 (S): CA 56.626 56.626 57.084 -0.458 RESID 56 (S): CB 63.106 63.106 65.055 -1.949 RESID 56 (S): H 7.905 7.905 7.934 -0.029 RESID 57 (N): N 124.209 124.209 123.352 0.857 RESID 57 (N): HA 5.019 5.019 4.671 0.348 RESID 57 (N): CA 52.469 52.469 53.989 -1.520 RESID 57 (N): CB 40.090 40.090 39.921 0.169 RESID 57 (N): H 8.945 8.945 8.525 0.420 RESID 58 (A): N 124.300 124.300 121.833 2.467 RESID 58 (A): HA 4.133 4.133 4.504 -0.371 RESID 58 (A): CA 51.287 51.287 53.058 -1.771 RESID 58 (A): CB 18.354 18.354 18.370 -0.016 RESID 58 (A): H 8.150 8.150 8.240 -0.090 RESID 59 (S): N 113.299 113.299 113.424 -0.125 RESID 59 (S): HA 4.698 4.698 4.172 0.526 RESID 59 (S): CA 60.003 60.003 60.698 -0.695 RESID 59 (S): CB 62.574 62.574 62.967 -0.393 RESID 59 (S): H 8.377 8.377 8.194 0.183 RESID 60 (D): N 116.275 116.275 118.230 -1.955 RESID 60 (D): HA 4.662 4.662 4.676 -0.014 RESID 60 (D): CA 52.759 52.759 55.128 -2.369 RESID 60 (D): CB 39.712 39.712 41.730 -2.018 RESID 60 (D): H 8.311 8.311 7.922 0.389 RESID 61 (S): N 112.649 112.649 113.814 -1.165 RESID 61 (S): HA 4.630 4.630 4.439 0.191 RESID 61 (S): CA 56.180 56.180 59.109 -2.929 RESID 61 (S): CB 61.843 61.843 63.487 -1.644 RESID 61 (S): H 7.588 7.588 8.374 -0.786 RESID 62 (H): N 119.790 119.790 122.432 -2.642 RESID 62 (H): HA 4.047 4.047 4.372 -0.325 RESID 62 (H): CA 56.919 56.919 55.511 1.408 RESID 62 (H): CB 27.524 27.524 29.596 -2.072 RESID 62 (H): H 8.030 8.030 8.123 -0.093 RESID 63 (G): N 113.301 113.301 107.718 5.583 RESID 63 (G): CA 43.653 43.653 44.000 -0.347 RESID 63 (G): H 8.733 8.733 7.657 1.076 RESID 64 (L): N 120.664 120.664 122.093 -1.429 RESID 64 (L): HA 4.386 4.386 5.261 -0.875 RESID 64 (L): CA 54.893 54.893 54.301 0.592 RESID 64 (L): CB 41.463 41.463 47.168 -5.705 RESID 64 (L): H 7.679 7.679 7.753 -0.074 RESID 65 (A): N 108.347 108.347 121.506 -13.159 RESID 65 (A): HA 5.402 5.402 4.669 0.733 RESID 65 (A): CA 49.267 49.267 51.359 -2.092 RESID 65 (A): CB 21.555 21.555 22.132 -0.577 RESID 65 (A): H 9.874 9.874 8.766 1.108 RESID 66 (S): N 115.951 115.951 118.712 -2.761 RESID 66 (S): HA 4.909 4.909 5.200 -0.291 RESID 66 (S): CA 56.645 56.645 56.847 -0.202 RESID 66 (S): CB 63.823 63.823 64.743 -0.920 RESID 66 (S): H 8.938 8.938 8.715 0.223 RESID 67 (T): N 113.595 113.595 120.977 -7.382 RESID 67 (T): HA 4.649 4.649 4.736 -0.087 RESID 67 (T): CA 59.216 59.216 60.425 -1.209 RESID 67 (T): CB 69.006 69.006 71.004 -1.998 RESID 67 (T): H 8.258 8.258 8.423 -0.165 RESID 68 (L): N 124.152 124.152 125.525 -1.373 RESID 68 (L): HA 4.356 4.356 4.686 -0.330 RESID 68 (L): CA 55.112 55.112 54.491 0.621 RESID 68 (L): CB 42.915 42.915 41.656 1.259 RESID 68 (L): H 8.616 8.616 8.306 0.310 RESID 69 (N): N 115.821 115.821 118.263 -2.442 RESID 69 (N): HA 4.644 4.644 4.951 -0.307 RESID 69 (N): CA 51.456 51.456 51.459 -0.003 RESID 69 (N): CB 42.306 42.306 40.121 2.185 RESID 69 (N): H 7.965 7.965 7.613 0.352 RESID 70 (Q): N 114.564 114.564 116.562 -1.998 RESID 70 (Q): HA 3.925 3.925 4.632 -0.707 RESID 70 (Q): CA 55.237 55.237 55.240 -0.003 RESID 70 (Q): CB 29.006 29.006 28.740 0.266 RESID 70 (Q): H 8.287 8.287 8.610 -0.323 RESID 71 (G): N 108.006 108.006 108.149 -0.143 RESID 71 (G): CA 43.686 43.686 44.898 -1.212 RESID 71 (G): H 8.520 8.520 7.735 0.785 RESID 72 (N): N 117.784 117.784 120.330 -2.546 RESID 72 (N): HA 5.473 5.473 5.308 0.165 RESID 72 (N): CA 51.691 51.691 52.192 -0.501 RESID 72 (N): CB 39.896 39.896 41.424 -1.528 RESID 72 (N): H 8.420 8.420 8.384 0.036 RESID 73 (V): N 115.849 115.849 119.176 -3.327 RESID 73 (V): HA 4.531 4.531 4.601 -0.070 RESID 73 (V): CA 58.975 58.975 60.435 -1.460 RESID 73 (V): CB 35.179 35.179 34.273 0.906 RESID 73 (V): H 8.990 8.990 8.970 0.020 RESID 74 (K): N 123.196 123.196 126.653 -3.457 RESID 74 (K): HA 5.156 5.156 4.583 0.573 RESID 74 (K): CA 53.881 53.881 54.908 -1.027 RESID 74 (K): CB 33.597 33.597 32.415 1.182 RESID 74 (K): H 8.716 8.716 8.705 0.011 RESID 75 (V): N 129.522 129.522 129.648 -0.126 RESID 75 (V): HA 4.542 4.542 4.565 -0.023 RESID 75 (V): CA 60.816 60.816 61.573 -0.757 RESID 75 (V): CB 32.483 32.483 31.983 0.500 RESID 75 (V): H 8.975 8.975 8.427 0.548 RESID 76 (T): N 120.548 120.548 123.044 -2.496 RESID 76 (T): HA 5.066 5.066 4.961 0.105 RESID 76 (T): CA 59.783 59.783 60.070 -0.287 RESID 76 (T): CB 70.733 70.733 70.484 0.249 RESID 76 (T): H 8.650 8.650 8.932 -0.282 RESID 77 (A): N 126.454 126.454 128.241 -1.787 RESID 77 (A): HA 4.380 4.380 5.332 -0.952 RESID 77 (A): CA 48.430 48.430 50.600 -2.170 RESID 77 (A): CB 20.544 20.544 22.352 -1.808 RESID 77 (A): H 8.674 8.674 8.953 -0.279 RESID 78 (S): N 113.568 113.568 118.085 -4.517 RESID 78 (S): HA 5.376 5.376 4.913 0.463 RESID 78 (S): CA 56.077 56.077 57.601 -1.524 RESID 78 (S): CB 65.730 65.730 66.022 -0.292 RESID 78 (S): H 8.117 8.117 8.826 -0.709 RESID 79 (I): N 121.071 121.071 124.056 -2.985 RESID 79 (I): HA 4.141 4.141 4.461 -0.320 RESID 79 (I): CA 61.124 61.124 59.655 1.469 RESID 79 (I): CB 38.809 38.809 41.443 -2.634 RESID 79 (I): H 8.446 8.446 7.803 0.643 RESID 80 (G): N 117.157 117.157 114.777 2.380 RESID 80 (G): CA 46.006 46.006 46.585 -0.579 RESID 80 (G): H 8.899 8.899 8.725 0.174 RESID 81 (G): N 110.715 110.715 111.007 -0.292 RESID 81 (G): CA 44.378 44.378 45.228 -0.850 RESID 81 (G): H 8.742 8.742 8.041 0.701 RESID 82 (I): N 124.113 124.113 122.215 1.898 RESID 82 (I): HA 4.200 4.200 4.227 -0.027 RESID 82 (I): CA 59.033 59.033 59.677 -0.644 RESID 82 (I): CB 36.777 36.777 38.487 -1.710 RESID 82 (I): H 8.188 8.188 7.853 0.335 RESID 83 (Q): N 122.455 122.455 120.927 1.528 RESID 83 (Q): HA 5.395 5.395 4.632 0.763 RESID 83 (Q): CA 53.020 53.020 54.111 -1.091 RESID 83 (Q): CB 32.515 32.515 32.522 -0.007 RESID 83 (Q): H 8.423 8.423 8.222 0.201 RESID 84 (G): N 111.437 111.437 107.908 3.529 RESID 84 (G): H 8.931 8.931 9.019 -0.088 RESID 85 (S): N 113.878 113.878 115.832 -1.954 RESID 85 (S): HA 5.841 5.841 5.258 0.583 RESID 85 (S): CA 56.264 56.264 57.161 -0.897 RESID 85 (S): CB 66.946 66.946 65.777 1.169 RESID 85 (S): H 8.710 8.710 8.321 0.389 RESID 86 (T): N 115.389 115.389 116.070 -0.681 RESID 86 (T): HA 4.772 4.772 4.566 0.206 RESID 86 (T): CA 60.313 60.313 61.365 -1.052 RESID 86 (T): CB 69.852 69.852 71.861 -2.009 RESID 86 (T): H 8.854 8.854 9.039 -0.185 RESID 87 (D): N 124.623 124.623 122.495 2.128 RESID 87 (D): HA 5.436 5.436 4.919 0.517 RESID 87 (D): CA 53.796 53.796 53.265 0.531 RESID 87 (D): CB 42.010 42.010 42.825 -0.816 RESID 87 (D): H 7.953 7.953 8.316 -0.363 RESID 88 (F): N 123.574 123.574 123.277 0.297 RESID 88 (F): HA 4.931 4.931 5.544 -0.613 RESID 88 (F): CA 56.968 56.968 56.435 0.533 RESID 88 (F): CB 42.884 42.884 44.027 -1.143 RESID 88 (F): H 9.094 9.094 8.708 0.386 RESID 89 (K): N 126.965 126.965 123.839 3.126 RESID 89 (K): HA 5.038 5.038 4.988 0.050 RESID 89 (K): CA 53.889 53.889 55.480 -1.591 RESID 89 (K): CB 34.669 34.669 35.142 -0.473 RESID 89 (K): H 7.269 7.269 8.463 -1.194 RESID 90 (V): N 126.148 126.148 129.935 -3.787 RESID 90 (V): HA 5.011 5.011 5.235 -0.224 RESID 90 (V): CA 59.547 59.547 60.811 -1.264 RESID 90 (V): CB 30.948 30.948 33.206 -2.258 RESID 90 (V): H 9.086 9.086 8.742 0.344 RESID 91 (T): N 120.505 120.505 122.427 -1.922 RESID 91 (T): HA 4.568 4.568 4.656 -0.088 RESID 91 (T): CA 59.348 59.348 60.444 -1.096 RESID 91 (T): CB 68.970 68.970 70.274 -1.304 RESID 91 (T): H 8.757 8.757 8.278 0.479 N HA C CA CB H RESID 3 (A): 0.183 -0.306 ----- -0.459 -2.327 0.435 RESID 4 (A): -1.828 -0.105 ----- -0.795 -1.130 -0.236 RESID 5 (L): 2.733 -0.337 ----- -1.034 -0.334 0.307 RESID 6 (V): 6.240 -0.210 ----- -0.174 -1.186 0.929 RESID 7 (S): -2.084 -0.450 ----- -1.073 -2.318 -0.087 RESID 8 (I): 3.363 -0.567 ----- -0.047 -0.959 0.234 RESID 9 (S): 2.266 -0.070 ----- -1.843 0.620 0.315 RESID 10 (V): 5.621 0.181 ----- 0.812 -0.502 0.304 RESID 11 (S): -0.043 ----- ----- ----- 1.254 0.319 RESID 12 (P): ----- 0.268 ----- -1.795 1.982 ----- RESID 13 (T): -1.366 0.388 ----- -1.220 -1.026 0.309 RESID 14 (N): 0.091 -0.003 ----- 1.034 -1.299 0.038 RESID 15 (S): -3.390 0.074 ----- -1.148 -0.980 1.768 RESID 16 (T): -1.580 0.138 ----- -1.450 0.445 -0.141 RESID 17 (V): 1.012 -0.303 ----- 0.538 -0.371 -0.861 RESID 18 (A): 0.792 -0.168 ----- -1.009 -0.556 -0.471 RESID 19 (K): -2.543 -0.711 ----- 0.499 -0.445 -0.663 RESID 20 (G): 4.735 ----- ----- -1.726 ----- 0.094 RESID 21 (L): -0.003 -0.154 ----- 0.053 -4.950 -0.004 RESID 22 (Q): -0.035 0.008 ----- -0.680 -1.307 0.117 RESID 23 (E): -2.263 -0.090 ----- -2.690 -0.966 -0.447 RESID 24 (N): 4.258 -0.475 ----- -0.115 -1.113 0.786 RESID 25 (F): 0.948 -0.316 ----- 0.969 -2.034 -0.640 RESID 26 (K): -0.229 0.767 ----- -3.293 -1.370 0.573 RESID 27 (A): -1.239 -0.427 ----- -1.675 -1.193 0.391 RESID 28 (T): ----- 0.097 ----- -0.656 -0.969 0.664 RESID 29 (G): 2.251 ----- ----- 0.392 ----- 0.383 RESID 30 (I): -0.184 0.236 ----- -1.010 -4.937 -0.852 RESID 31 (F): 2.730 0.243 ----- -0.000 -1.044 -0.023 RESID 32 (T): -2.687 0.275 ----- -1.022 -0.452 0.496 RESID 33 (D): -0.145 -0.058 ----- -1.539 -0.869 -0.704 RESID 34 (N): -2.099 0.008 ----- -0.322 -0.258 0.377 RESID 35 (S): -0.015 -0.171 ----- 0.289 -0.150 -0.470 RESID 36 (N): -10.339 ----- ----- -2.322 1.515 -0.157 RESID 37 (S): -4.484 0.017 ----- -0.504 -2.044 -0.491 RESID 38 (D): 0.260 0.200 ----- 1.059 -1.079 0.265 RESID 39 (I): 0.535 1.061 ----- -2.362 1.122 0.446 RESID 40 (T): 6.757 0.287 ----- ----- -0.367 0.281 RESID 41 (D): -5.411 -1.138 ----- -0.501 -1.991 0.105 RESID 42 (Q): 0.424 0.031 ----- -0.416 3.201 0.114 RESID 43 (V): -12.533 0.161 ----- -4.562 -1.188 -1.420 RESID 44 (T): -10.399 -0.121 ----- -1.304 0.002 0.197 RESID 45 (W): 7.931 0.328 ----- 0.120 -0.923 2.221 RESID 46 (D): 0.584 -0.181 ----- -0.998 -0.473 0.942 RESID 47 (S): -4.462 -0.198 ----- -3.983 -1.351 -0.004 RESID 48 (S): 1.379 -0.236 ----- 0.010 -1.687 -0.064 RESID 49 (N): 0.093 0.453 ----- -1.614 -0.517 -0.488 RESID 50 (T): 2.991 0.063 ----- -0.698 -2.507 0.513 RESID 51 (D): -0.527 -0.156 ----- -0.316 -2.596 -0.167 RESID 52 (I): -1.422 -0.297 ----- -0.021 0.376 -0.484 RESID 53 (L): -3.906 -0.117 ----- -0.425 0.613 0.113 RESID 54 (S): 5.871 0.141 ----- -2.340 -1.427 -0.047 RESID 55 (I): 0.110 0.721 ----- 0.043 2.601 0.842 RESID 56 (S): -2.925 0.399 ----- -0.458 -1.949 -0.029 RESID 57 (N): 0.857 0.348 ----- -1.520 0.169 0.420 RESID 58 (A): 2.467 -0.371 ----- -1.771 -0.016 -0.090 RESID 59 (S): -0.125 0.526 ----- -0.695 -0.393 0.183 RESID 60 (D): -1.955 -0.014 ----- -2.369 -2.018 0.389 RESID 61 (S): -1.165 0.191 ----- -2.929 -1.644 -0.786 RESID 62 (H): -2.642 -0.325 ----- 1.408 -2.072 -0.093 RESID 63 (G): 5.583 ----- ----- -0.347 ----- 1.076 RESID 64 (L): -1.429 -0.875 ----- 0.592 -5.705 -0.074 RESID 65 (A): -13.159 0.733 ----- -2.092 -0.577 1.108 RESID 66 (S): -2.761 -0.291 ----- -0.202 -0.920 0.223 RESID 67 (T): -7.382 -0.087 ----- -1.209 -1.998 -0.165 RESID 68 (L): -1.373 -0.330 ----- 0.621 1.259 0.310 RESID 69 (N): -2.442 -0.307 ----- -0.003 2.185 0.352 RESID 70 (Q): -1.998 -0.707 ----- -0.003 0.266 -0.323 RESID 71 (G): -0.143 ----- ----- -1.212 ----- 0.785 RESID 72 (N): -2.546 0.165 ----- -0.501 -1.528 0.036 RESID 73 (V): -3.327 -0.070 ----- -1.460 0.906 0.020 RESID 74 (K): -3.457 0.573 ----- -1.027 1.182 0.011 RESID 75 (V): -0.126 -0.023 ----- -0.757 0.500 0.548 RESID 76 (T): -2.496 0.105 ----- -0.287 0.249 -0.282 RESID 77 (A): -1.787 -0.952 ----- -2.170 -1.808 -0.279 RESID 78 (S): -4.517 0.463 ----- -1.524 -0.292 -0.709 RESID 79 (I): -2.985 -0.320 ----- 1.469 -2.634 0.643 RESID 80 (G): 2.380 ----- ----- -0.579 ----- 0.174 RESID 81 (G): -0.292 ----- ----- -0.850 ----- 0.701 RESID 82 (I): 1.898 -0.027 ----- -0.644 -1.710 0.335 RESID 83 (Q): 1.528 0.763 ----- -1.091 -0.007 0.201 RESID 84 (G): 3.529 ----- ----- ----- ----- -0.088 RESID 85 (S): -1.954 0.583 ----- -0.897 1.169 0.389 RESID 86 (T): -0.681 0.206 ----- -1.052 -2.009 -0.185 RESID 87 (D): 2.128 0.517 ----- 0.531 -0.816 -0.363 RESID 88 (F): 0.297 -0.613 ----- 0.533 -1.143 0.386 RESID 89 (K): 3.126 0.050 ----- -1.591 -0.473 -1.194 RESID 90 (V): -3.787 -0.224 ----- -1.264 -2.258 0.344 RESID 91 (T): -1.922 -0.088 ----- -1.096 -1.304 0.479 DATA CS_STAT_INFO N RMS: 3.789 ppm Count: 87 Average Difference: 0.651 +/- 3.755 ppm DATA CS_STAT_INFO HA RMS: 0.446 ppm Count: 94 Average Difference: 0.046 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 87 Average Difference: 0.820 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 83 Average Difference: 0.808 +/- 1.497 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 88 Average Difference: -0.118 +/- 0.566 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.606 -0.329 RESID 2 (P): CA 61.221 61.221 62.984 -1.763 RESID 2 (P): CB 31.416 31.416 32.483 -1.067 RESID 3 (A): N 123.804 123.804 122.512 1.292 RESID 3 (A): HA 4.206 4.206 4.409 -0.203 RESID 3 (A): CA 51.395 51.395 52.136 -0.741 RESID 3 (A): CB 18.840 18.840 20.592 -1.752 RESID 3 (A): H 8.647 8.647 8.024 0.623 RESID 4 (A): N 124.058 124.058 124.524 -0.466 RESID 4 (A): HA 4.709 4.709 4.932 -0.223 RESID 4 (A): CA 50.022 50.022 50.913 -0.891 RESID 4 (A): CB 19.897 19.897 21.289 -1.392 RESID 4 (A): H 8.239 8.239 8.531 -0.292 RESID 5 (L): N 124.018 124.018 122.151 1.867 RESID 5 (L): HA 3.372 3.372 4.034 -0.662 RESID 5 (L): CA 55.008 55.008 56.577 -1.569 RESID 5 (L): CB 41.242 41.242 42.172 -0.930 RESID 5 (L): H 8.560 8.560 8.680 -0.120 RESID 6 (V): N 123.357 123.357 119.154 4.203 RESID 6 (V): HA 4.097 4.097 4.149 -0.052 RESID 6 (V): CA 62.340 62.340 62.768 -0.428 RESID 6 (V): CB 32.948 32.948 34.082 -1.134 RESID 6 (V): H 9.119 9.119 8.074 1.045 RESID 7 (S): N 112.137 112.137 113.511 -1.374 RESID 7 (S): HA 4.445 4.445 4.707 -0.262 RESID 7 (S): CA 56.349 56.349 57.943 -1.594 RESID 7 (S): CB 64.361 64.361 66.044 -1.683 RESID 7 (S): H 7.680 7.680 7.541 0.139 RESID 8 (I): N 118.674 118.674 115.914 2.760 RESID 8 (I): HA 4.673 4.673 5.226 -0.553 RESID 8 (I): CA 59.146 59.146 59.641 -0.495 RESID 8 (I): CB 41.674 41.674 42.611 -0.938 RESID 8 (I): H 8.354 8.354 8.079 0.275 RESID 9 (S): N 121.319 121.319 121.054 0.265 RESID 9 (S): HA 4.863 4.863 4.917 -0.054 RESID 9 (S): CA 55.381 55.381 57.950 -2.569 RESID 9 (S): CB 64.243 64.243 63.733 0.510 RESID 9 (S): H 9.028 9.028 8.646 0.382 RESID 10 (V): N 127.509 127.509 120.921 6.588 RESID 10 (V): HA 5.050 5.050 4.800 0.250 RESID 10 (V): CA 60.912 60.912 60.038 0.874 RESID 10 (V): CB 33.387 33.387 34.121 -0.734 RESID 10 (V): H 8.911 8.911 8.649 0.262 RESID 11 (S): N 121.860 121.860 122.197 -0.337 RESID 11 (S): CB 64.373 64.373 63.081 1.292 RESID 11 (S): H 9.206 9.206 8.731 0.475 RESID 12 (P): HA 4.704 4.704 4.275 0.429 RESID 12 (P): CA 60.899 60.899 62.584 -1.685 RESID 12 (P): CB 34.089 34.089 32.270 1.819 RESID 13 (T): N 116.137 116.137 117.044 -0.907 RESID 13 (T): HA 4.770 4.770 4.538 0.232 RESID 13 (T): CA 60.153 60.153 61.311 -1.158 RESID 13 (T): CB 69.426 69.426 70.804 -1.378 RESID 13 (T): H 8.679 8.679 8.256 0.423 RESID 14 (N): N 124.457 124.457 125.070 -0.613 RESID 14 (N): HA 4.695 4.695 5.095 -0.400 RESID 14 (N): CA 53.128 53.128 51.895 1.233 RESID 14 (N): CB 36.593 36.593 38.807 -2.214 RESID 14 (N): H 8.710 8.710 8.765 -0.055 RESID 15 (S): N 113.673 113.673 116.414 -2.741 RESID 15 (S): HA 4.648 4.648 4.471 0.177 RESID 15 (S): CA 55.644 55.644 57.051 -1.407 RESID 15 (S): CB 63.953 63.953 64.350 -0.397 RESID 15 (S): H 9.127 9.127 7.485 1.642 RESID 16 (T): N 113.579 113.579 115.664 -2.085 RESID 16 (T): HA 4.976 4.976 4.913 0.063 RESID 16 (T): CA 58.445 58.445 60.965 -2.520 RESID 16 (T): CB 70.534 70.534 69.993 0.541 RESID 16 (T): H 7.962 7.962 8.144 -0.182 RESID 17 (V): N 121.479 121.479 125.559 -4.080 RESID 17 (V): HA 4.320 4.320 4.466 -0.146 RESID 17 (V): CA 59.937 59.937 59.333 0.604 RESID 17 (V): CB 35.404 35.404 35.774 -0.370 RESID 17 (V): H 7.969 7.969 8.903 -0.934 RESID 18 (A): N 126.014 126.014 127.383 -1.369 RESID 18 (A): HA 4.175 4.175 4.762 -0.587 RESID 18 (A): CA 50.963 50.963 51.664 -0.701 RESID 18 (A): CB 18.922 18.922 19.775 -0.853 RESID 18 (A): H 7.756 7.756 8.272 -0.516 RESID 19 (K): N 119.741 119.741 122.529 -2.788 RESID 19 (K): HA 3.487 3.487 3.930 -0.443 RESID 19 (K): CA 57.772 57.772 57.523 0.249 RESID 19 (K): CB 31.602 31.602 32.788 -1.186 RESID 19 (K): H 7.892 7.892 8.157 -0.265 RESID 20 (G): N 116.709 116.709 114.663 2.046 RESID 20 (G): CA 43.763 43.763 45.252 -1.489 RESID 20 (G): H 8.615 8.615 8.644 -0.029 RESID 21 (L): N 123.004 123.004 123.566 -0.562 RESID 21 (L): HA 4.588 4.588 4.537 0.051 RESID 21 (L): CA 53.365 53.365 54.764 -1.399 RESID 21 (L): CB 40.962 40.962 45.951 -4.989 RESID 21 (L): H 8.013 8.013 7.820 0.193 RESID 22 (Q): N 117.503 117.503 120.168 -2.665 RESID 22 (Q): HA 5.128 5.128 5.210 -0.082 RESID 22 (Q): CA 53.669 53.669 54.415 -0.746 RESID 22 (Q): CB 30.914 30.914 31.465 -0.551 RESID 22 (Q): H 8.223 8.223 8.469 -0.246 RESID 23 (E): N 118.126 118.126 122.862 -4.736 RESID 23 (E): HA 4.563 4.563 4.515 0.048 RESID 23 (E): CA 52.867 52.867 54.167 -1.300 RESID 23 (E): CB 32.874 32.874 33.177 -0.303 RESID 23 (E): H 8.188 8.188 8.669 -0.481 RESID 24 (N): N 125.841 125.841 120.780 5.061 RESID 24 (N): HA 4.778 4.778 4.640 0.138 RESID 24 (N): CA 52.511 52.511 53.078 -0.567 RESID 24 (N): CB 39.746 39.746 39.674 0.072 RESID 24 (N): H 9.390 9.390 8.281 1.109 RESID 25 (F): N 122.824 122.824 120.281 2.543 RESID 25 (F): HA 4.651 4.651 4.674 -0.023 RESID 25 (F): CA 57.123 57.123 56.668 0.455 RESID 25 (F): CB 39.059 39.059 43.164 -4.105 RESID 25 (F): H 8.061 8.061 8.644 -0.583 RESID 26 (K): N 119.114 119.114 119.445 -0.331 RESID 26 (K): HA 5.244 5.244 4.760 0.484 RESID 26 (K): CA 52.976 52.976 56.039 -3.063 RESID 26 (K): CB 34.661 34.661 36.582 -1.921 RESID 26 (K): H 9.255 9.255 8.670 0.585 RESID 27 (A): N 125.583 125.583 125.233 0.350 RESID 27 (A): HA 5.262 5.262 5.546 -0.284 RESID 27 (A): CA 48.817 48.817 50.933 -2.116 RESID 27 (A): CB 21.160 21.160 22.493 -1.333 RESID 27 (A): H 9.120 9.120 8.735 0.385 RESID 28 (T): HA 4.837 4.837 4.738 0.099 RESID 28 (T): CA 60.566 60.566 61.654 -1.087 RESID 28 (T): CB 69.478 69.478 70.154 -0.676 RESID 28 (T): H 9.062 9.062 8.543 0.519 RESID 29 (G): N 115.789 115.789 113.909 1.880 RESID 29 (G): CA 44.316 44.316 43.958 0.358 RESID 29 (G): H 9.662 9.662 9.189 0.473 RESID 30 (I): N 123.084 123.084 122.024 1.060 RESID 30 (I): HA 4.778 4.778 4.462 0.316 RESID 30 (I): CA 59.388 59.388 58.378 1.010 RESID 30 (I): CB 36.883 36.883 40.316 -3.433 RESID 30 (I): H 7.914 7.914 8.322 -0.408 RESID 31 (F): N 125.209 125.209 120.974 4.235 RESID 31 (F): HA 5.370 5.370 5.203 0.167 RESID 31 (F): CA 56.487 56.487 56.971 -0.484 RESID 31 (F): CB 41.153 41.153 43.079 -1.926 RESID 31 (F): H 8.316 8.316 8.288 0.028 RESID 32 (T): N 113.842 113.842 116.976 -3.134 RESID 32 (T): HA 4.404 4.404 4.143 0.261 RESID 32 (T): CA 64.157 64.157 65.105 -0.948 RESID 32 (T): CB 68.540 68.540 69.028 -0.488 RESID 32 (T): H 9.335 9.335 8.945 0.390 RESID 33 (D): N 118.799 118.799 119.933 -1.134 RESID 33 (D): HA 4.621 4.621 4.733 -0.112 RESID 33 (D): CA 51.963 51.963 53.394 -1.431 RESID 33 (D): CB 38.494 38.494 40.432 -1.938 RESID 33 (D): H 7.689 7.689 8.373 -0.684 RESID 34 (N): N 112.993 112.993 113.694 -0.701 RESID 34 (N): HA 4.348 4.348 4.393 -0.045 RESID 34 (N): CA 54.346 54.346 54.395 -0.049 RESID 34 (N): CB 36.490 36.490 37.130 -0.640 RESID 34 (N): H 8.370 8.370 7.887 0.483 RESID 35 (S): N 115.543 115.543 114.724 0.819 RESID 35 (S): HA 4.413 4.413 4.619 -0.206 RESID 35 (S): CA 57.882 57.882 57.336 0.546 RESID 35 (S): CB 63.770 63.770 63.831 -0.061 RESID 35 (S): H 7.990 7.990 8.089 -0.099 RESID 36 (N): N 116.051 116.051 123.530 -7.479 RESID 36 (N): CA 50.674 50.674 52.815 -2.141 RESID 36 (N): CB 41.799 41.799 39.820 1.979 RESID 36 (N): H 8.518 8.518 8.553 -0.035 RESID 37 (S): N 113.191 113.191 116.301 -3.110 RESID 37 (S): HA 4.715 4.715 4.742 -0.027 RESID 37 (S): CA 56.801 56.801 57.381 -0.580 RESID 37 (S): CB 64.872 64.872 65.848 -0.976 RESID 37 (S): H 8.667 8.667 8.567 0.100 RESID 38 (D): N 123.961 123.961 121.844 2.117 RESID 38 (D): HA 4.987 4.987 4.782 0.205 RESID 38 (D): CA 54.201 54.201 53.750 0.451 RESID 38 (D): CB 39.929 39.929 41.420 -1.491 RESID 38 (D): H 8.848 8.848 8.561 0.287 RESID 39 (I): N 121.217 121.217 120.383 0.834 RESID 39 (I): HA 4.871 4.871 3.786 1.085 RESID 39 (I): CA 59.707 59.707 62.347 -2.640 RESID 39 (I): CB 37.086 37.086 35.756 1.330 RESID 39 (I): H 8.815 8.815 8.927 -0.112 RESID 40 (T): N 122.868 122.868 116.373 6.495 RESID 40 (T): HA 4.288 4.288 4.030 0.258 RESID 40 (T): CB 68.527 68.527 69.048 -0.521 RESID 40 (T): H 8.679 8.679 8.374 0.305 RESID 41 (D): N 114.082 114.082 118.756 -4.674 RESID 41 (D): HA 3.698 3.698 4.847 -1.149 RESID 41 (D): CA 53.478 53.478 54.172 -0.694 RESID 41 (D): CB 38.718 38.718 40.941 -2.223 RESID 41 (D): H 8.539 8.539 8.434 0.105 RESID 42 (Q): N 117.086 117.086 117.383 -0.297 RESID 42 (Q): HA 4.151 4.151 4.102 0.049 RESID 42 (Q): CA 55.536 55.536 56.026 -0.490 RESID 42 (Q): CB 30.216 30.216 27.543 2.673 RESID 42 (Q): H 7.718 7.718 7.503 0.215 RESID 43 (V): N 109.916 109.916 122.965 -13.049 RESID 43 (V): HA 4.089 4.089 3.903 0.186 RESID 43 (V): CA 58.840 58.840 62.492 -3.652 RESID 43 (V): CB 31.273 31.273 31.885 -0.612 RESID 43 (V): H 6.902 6.902 8.133 -1.231 RESID 44 (T): N 116.273 116.273 125.684 -9.411 RESID 44 (T): HA 4.315 4.315 4.470 -0.155 RESID 44 (T): CA 61.651 61.651 61.515 0.136 RESID 44 (T): CB 68.890 68.890 69.097 -0.207 RESID 44 (T): H 8.787 8.787 7.614 1.173 RESID 45 (W): N 132.098 132.098 126.761 5.337 RESID 45 (W): HA 5.245 5.245 4.679 0.566 RESID 45 (W): CA 55.387 55.387 56.226 -0.839 RESID 45 (W): CB 30.077 30.077 31.035 -0.958 RESID 45 (W): H 10.351 10.351 8.465 1.886 RESID 46 (D): N 121.897 121.897 122.407 -0.510 RESID 46 (D): HA 4.857 4.857 4.991 -0.134 RESID 46 (D): CA 52.797 52.797 53.664 -0.868 RESID 46 (D): CB 45.075 45.075 45.256 -0.181 RESID 46 (D): H 9.471 9.471 8.508 0.963 RESID 47 (S): N 113.803 113.803 116.132 -2.329 RESID 47 (S): HA 5.043 5.043 5.328 -0.285 RESID 47 (S): CA 53.059 53.059 57.246 -4.188 RESID 47 (S): CB 64.880 64.880 65.204 -0.324 RESID 47 (S): H 8.502 8.502 8.480 0.022 RESID 48 (S): N 119.614 119.614 121.119 -1.505 RESID 48 (S): HA 4.264 4.264 4.278 -0.014 RESID 48 (S): CA 59.404 59.404 60.554 -1.150 RESID 48 (S): CB 62.026 62.026 63.949 -1.923 RESID 48 (S): H 8.517 8.517 8.776 -0.259 RESID 49 (N): N 118.259 118.259 114.821 3.438 RESID 49 (N): HA 4.898 4.898 4.742 0.156 RESID 49 (N): CA 52.841 52.841 53.830 -0.989 RESID 49 (N): CB 37.720 37.720 40.387 -2.667 RESID 49 (N): H 7.816 7.816 8.263 -0.447 RESID 50 (T): N 119.289 119.289 112.282 7.007 RESID 50 (T): HA 4.541 4.541 4.558 -0.017 RESID 50 (T): CA 62.137 62.137 63.262 -1.125 RESID 50 (T): CB 67.100 67.100 69.209 -2.109 RESID 50 (T): H 9.049 9.049 8.328 0.721 RESID 51 (D): N 118.825 118.825 121.377 -2.552 RESID 51 (D): HA 4.586 4.586 4.866 -0.280 RESID 51 (D): CA 54.690 54.690 54.735 -0.045 RESID 51 (D): CB 39.658 39.658 44.559 -4.901 RESID 51 (D): H 8.251 8.251 8.967 -0.716 RESID 52 (I): N 118.411 118.411 120.024 -1.613 RESID 52 (I): HA 3.925 3.925 4.232 -0.307 RESID 52 (I): CA 61.681 61.681 61.935 -0.254 RESID 52 (I): CB 38.896 38.896 40.084 -1.188 RESID 52 (I): H 7.169 7.169 8.156 -0.987 RESID 53 (L): N 120.128 120.128 125.455 -5.327 RESID 53 (L): HA 5.021 5.021 5.028 -0.007 RESID 53 (L): CA 53.281 53.281 53.459 -0.178 RESID 53 (L): CB 46.405 46.405 44.754 1.651 RESID 53 (L): H 7.876 7.876 7.961 -0.085 RESID 54 (S): N 122.251 122.251 117.989 4.262 RESID 54 (S): HA 4.959 4.959 4.803 0.156 RESID 54 (S): CA 54.724 54.724 57.352 -2.628 RESID 54 (S): CB 64.417 64.417 66.168 -1.751 RESID 54 (S): H 8.650 8.650 8.619 0.031 RESID 55 (I): N 123.973 123.973 124.455 -0.482 RESID 55 (I): HA 4.901 4.901 4.282 0.619 RESID 55 (I): CA 58.868 58.868 59.971 -1.103 RESID 55 (I): CB 41.418 41.418 41.133 0.285 RESID 55 (I): H 9.082 9.082 8.565 0.517 RESID 56 (S): N 119.539 119.539 123.728 -4.189 RESID 56 (S): HA 4.387 4.387 4.859 -0.472 RESID 56 (S): CA 56.626 56.626 57.784 -1.158 RESID 56 (S): CB 63.106 63.106 64.944 -1.838 RESID 56 (S): H 7.905 7.905 8.240 -0.335 RESID 57 (N): N 124.209 124.209 122.255 1.954 RESID 57 (N): HA 5.019 5.019 5.202 -0.183 RESID 57 (N): CA 52.469 52.469 53.365 -0.896 RESID 57 (N): CB 40.090 40.090 40.323 -0.233 RESID 57 (N): H 8.945 8.945 9.039 -0.094 RESID 58 (A): N 124.300 124.300 121.115 3.185 RESID 58 (A): HA 4.133 4.133 4.657 -0.524 RESID 58 (A): CA 51.287 51.287 52.236 -0.949 RESID 58 (A): CB 18.354 18.354 19.401 -1.047 RESID 58 (A): H 8.150 8.150 7.886 0.264 RESID 59 (S): N 113.299 113.299 114.916 -1.617 RESID 59 (S): HA 4.698 4.698 4.309 0.389 RESID 59 (S): CA 60.003 60.003 60.204 -0.201 RESID 59 (S): CB 62.574 62.574 63.550 -0.976 RESID 59 (S): H 8.377 8.377 8.533 -0.156 RESID 60 (D): N 116.275 116.275 116.979 -0.704 RESID 60 (D): HA 4.662 4.662 4.721 -0.059 RESID 60 (D): CA 52.759 52.759 54.939 -2.180 RESID 60 (D): CB 39.712 39.712 41.332 -1.620 RESID 60 (D): H 8.311 8.311 7.845 0.466 RESID 61 (S): N 112.649 112.649 112.451 0.198 RESID 61 (S): HA 4.630 4.630 4.340 0.290 RESID 61 (S): CA 56.180 56.180 59.156 -2.976 RESID 61 (S): CB 61.843 61.843 62.617 -0.774 RESID 61 (S): H 7.588 7.588 8.290 -0.702 RESID 62 (H): N 119.790 119.790 118.178 1.612 RESID 62 (H): HA 4.047 4.047 4.767 -0.720 RESID 62 (H): CA 56.919 56.919 55.489 1.430 RESID 62 (H): CB 27.524 27.524 30.630 -3.106 RESID 62 (H): H 8.030 8.030 8.067 -0.037 RESID 63 (G): N 113.301 113.301 109.594 3.707 RESID 63 (G): CA 43.653 43.653 44.507 -0.854 RESID 63 (G): H 8.733 8.733 8.621 0.112 RESID 64 (L): N 120.664 120.664 124.104 -3.440 RESID 64 (L): HA 4.386 4.386 5.340 -0.954 RESID 64 (L): CA 54.893 54.893 53.210 1.683 RESID 64 (L): CB 41.463 41.463 46.478 -5.015 RESID 64 (L): H 7.679 7.679 7.386 0.293 RESID 65 (A): N 108.347 108.347 121.984 -13.637 RESID 65 (A): HA 5.402 5.402 4.667 0.735 RESID 65 (A): CA 49.267 49.267 51.197 -1.931 RESID 65 (A): CB 21.555 21.555 21.390 0.165 RESID 65 (A): H 9.874 9.874 8.685 1.189 RESID 66 (S): N 115.951 115.951 120.740 -4.789 RESID 66 (S): HA 4.909 4.909 5.088 -0.179 RESID 66 (S): CA 56.645 56.645 56.651 -0.006 RESID 66 (S): CB 63.823 63.823 64.320 -0.497 RESID 66 (S): H 8.938 8.938 8.763 0.175 RESID 67 (T): N 113.595 113.595 122.983 -9.388 RESID 67 (T): HA 4.649 4.649 4.550 0.099 RESID 67 (T): CA 59.216 59.216 61.039 -1.823 RESID 67 (T): CB 69.006 69.006 69.817 -0.811 RESID 67 (T): H 8.258 8.258 8.660 -0.402 RESID 68 (L): N 124.152 124.152 128.265 -4.113 RESID 68 (L): HA 4.356 4.356 4.731 -0.375 RESID 68 (L): CA 55.112 55.112 53.095 2.017 RESID 68 (L): CB 42.915 42.915 40.551 2.364 RESID 68 (L): H 8.616 8.616 8.071 0.545 RESID 69 (N): N 115.821 115.821 119.046 -3.225 RESID 69 (N): HA 4.644 4.644 4.812 -0.168 RESID 69 (N): CA 51.456 51.456 53.060 -1.604 RESID 69 (N): CB 42.306 42.306 40.260 2.046 RESID 69 (N): H 7.965 7.965 7.420 0.545 RESID 70 (Q): N 114.564 114.564 118.048 -3.484 RESID 70 (Q): HA 3.925 3.925 4.666 -0.741 RESID 70 (Q): CA 55.237 55.237 55.334 -0.097 RESID 70 (Q): CB 29.006 29.006 29.680 -0.674 RESID 70 (Q): H 8.287 8.287 8.611 -0.324 RESID 71 (G): N 108.006 108.006 108.153 -0.147 RESID 71 (G): CA 43.686 43.686 45.333 -1.647 RESID 71 (G): H 8.520 8.520 8.294 0.226 RESID 72 (N): N 117.784 117.784 119.491 -1.707 RESID 72 (N): HA 5.473 5.473 5.139 0.334 RESID 72 (N): CA 51.691 51.691 52.342 -0.651 RESID 72 (N): CB 39.896 39.896 41.472 -1.576 RESID 72 (N): H 8.420 8.420 8.138 0.282 RESID 73 (V): N 115.849 115.849 115.623 0.226 RESID 73 (V): HA 4.531 4.531 4.622 -0.091 RESID 73 (V): CA 58.975 58.975 59.851 -0.876 RESID 73 (V): CB 35.179 35.179 35.353 -0.174 RESID 73 (V): H 8.990 8.990 9.103 -0.113 RESID 74 (K): N 123.196 123.196 125.512 -2.316 RESID 74 (K): HA 5.156 5.156 4.595 0.561 RESID 74 (K): CA 53.881 53.881 55.007 -1.126 RESID 74 (K): CB 33.597 33.597 33.032 0.565 RESID 74 (K): H 8.716 8.716 8.616 0.100 RESID 75 (V): N 129.522 129.522 129.749 -0.227 RESID 75 (V): HA 4.542 4.542 4.473 0.069 RESID 75 (V): CA 60.816 60.816 62.644 -1.828 RESID 75 (V): CB 32.483 32.483 32.736 -0.253 RESID 75 (V): H 8.975 8.975 9.147 -0.172 RESID 76 (T): N 120.548 120.548 124.350 -3.802 RESID 76 (T): HA 5.066 5.066 4.848 0.218 RESID 76 (T): CA 59.783 59.783 61.227 -1.444 RESID 76 (T): CB 70.733 70.733 70.689 0.045 RESID 76 (T): H 8.650 8.650 8.898 -0.248 RESID 77 (A): N 126.454 126.454 129.142 -2.688 RESID 77 (A): HA 4.380 4.380 5.169 -0.789 RESID 77 (A): CA 48.430 48.430 50.281 -1.851 RESID 77 (A): CB 20.544 20.544 22.450 -1.906 RESID 77 (A): H 8.674 8.674 8.615 0.059 RESID 78 (S): N 113.568 113.568 114.488 -0.920 RESID 78 (S): HA 5.376 5.376 4.693 0.683 RESID 78 (S): CA 56.077 56.077 58.111 -2.034 RESID 78 (S): CB 65.730 65.730 66.219 -0.489 RESID 78 (S): H 8.117 8.117 7.935 0.182 RESID 79 (I): N 121.071 121.071 124.428 -3.357 RESID 79 (I): HA 4.141 4.141 4.356 -0.215 RESID 79 (I): CA 61.124 61.124 60.039 1.085 RESID 79 (I): CB 38.809 38.809 40.822 -2.013 RESID 79 (I): H 8.446 8.446 7.764 0.682 RESID 80 (G): N 117.157 117.157 115.017 2.140 RESID 80 (G): CA 46.006 46.006 46.569 -0.563 RESID 80 (G): H 8.899 8.899 8.649 0.250 RESID 81 (G): N 110.715 110.715 110.834 -0.119 RESID 81 (G): CA 44.378 44.378 44.946 -0.568 RESID 81 (G): H 8.742 8.742 8.151 0.591 RESID 82 (I): N 124.113 124.113 121.611 2.502 RESID 82 (I): HA 4.200 4.200 4.221 -0.021 RESID 82 (I): CA 59.033 59.033 59.904 -0.870 RESID 82 (I): CB 36.777 36.777 38.494 -1.717 RESID 82 (I): H 8.188 8.188 7.871 0.317 RESID 83 (Q): N 122.455 122.455 121.745 0.710 RESID 83 (Q): HA 5.395 5.395 4.854 0.541 RESID 83 (Q): CA 53.020 53.020 54.145 -1.125 RESID 83 (Q): CB 32.515 32.515 32.812 -0.297 RESID 83 (Q): H 8.423 8.423 8.152 0.271 RESID 84 (G): N 111.437 111.437 107.329 4.108 RESID 84 (G): H 8.931 8.931 8.030 0.901 RESID 85 (S): N 113.878 113.878 115.320 -1.442 RESID 85 (S): HA 5.841 5.841 5.478 0.363 RESID 85 (S): CA 56.264 56.264 56.939 -0.675 RESID 85 (S): CB 66.946 66.946 66.763 0.183 RESID 85 (S): H 8.710 8.710 8.416 0.294 RESID 86 (T): N 115.389 115.389 114.779 0.610 RESID 86 (T): HA 4.772 4.772 4.601 0.171 RESID 86 (T): CA 60.313 60.313 61.381 -1.068 RESID 86 (T): CB 69.852 69.852 71.486 -1.634 RESID 86 (T): H 8.854 8.854 8.912 -0.058 RESID 87 (D): N 124.623 124.623 122.225 2.398 RESID 87 (D): HA 5.436 5.436 4.912 0.524 RESID 87 (D): CA 53.796 53.796 53.652 0.144 RESID 87 (D): CB 42.010 42.010 42.494 -0.484 RESID 87 (D): H 7.953 7.953 8.557 -0.604 RESID 88 (F): N 123.574 123.574 125.693 -2.119 RESID 88 (F): HA 4.931 4.931 5.508 -0.577 RESID 88 (F): CA 56.968 56.968 56.616 0.352 RESID 88 (F): CB 42.884 42.884 43.976 -1.092 RESID 88 (F): H 9.094 9.094 8.728 0.366 RESID 89 (K): N 126.965 126.965 125.683 1.282 RESID 89 (K): HA 5.038 5.038 4.922 0.116 RESID 89 (K): CA 53.889 53.889 54.956 -1.067 RESID 89 (K): CB 34.669 34.669 34.905 -0.236 RESID 89 (K): H 7.269 7.269 8.396 -1.127 RESID 90 (V): N 126.148 126.148 126.939 -0.791 RESID 90 (V): HA 5.011 5.011 5.100 -0.089 RESID 90 (V): CA 59.547 59.547 61.129 -1.582 RESID 90 (V): CB 30.948 30.948 32.396 -1.448 RESID 90 (V): H 9.086 9.086 8.427 0.659 RESID 91 (T): N 120.505 120.505 123.148 -2.643 RESID 91 (T): HA 4.568 4.568 4.748 -0.180 RESID 91 (T): CA 59.348 59.348 60.617 -1.269 RESID 91 (T): CB 68.970 68.970 71.331 -2.361 RESID 91 (T): H 8.757 8.757 8.896 -0.139 N HA C CA CB H RESID 3 (A): 1.292 -0.203 ----- -0.741 -1.752 0.623 RESID 4 (A): -0.466 -0.223 ----- -0.891 -1.392 -0.292 RESID 5 (L): 1.867 -0.662 ----- -1.569 -0.930 -0.120 RESID 6 (V): 4.203 -0.052 ----- -0.428 -1.134 1.045 RESID 7 (S): -1.374 -0.262 ----- -1.594 -1.683 0.139 RESID 8 (I): 2.760 -0.553 ----- -0.495 -0.938 0.275 RESID 9 (S): 0.265 -0.054 ----- -2.569 0.510 0.382 RESID 10 (V): 6.588 0.250 ----- 0.874 -0.734 0.262 RESID 11 (S): -0.337 ----- ----- ----- 1.292 0.475 RESID 12 (P): ----- 0.429 ----- -1.685 1.819 ----- RESID 13 (T): -0.907 0.232 ----- -1.158 -1.378 0.423 RESID 14 (N): -0.613 -0.400 ----- 1.233 -2.214 -0.055 RESID 15 (S): -2.741 0.177 ----- -1.407 -0.397 1.642 RESID 16 (T): -2.085 0.063 ----- -2.520 0.541 -0.182 RESID 17 (V): -4.080 -0.146 ----- 0.604 -0.370 -0.934 RESID 18 (A): -1.369 -0.587 ----- -0.701 -0.853 -0.516 RESID 19 (K): -2.788 -0.443 ----- 0.249 -1.186 -0.265 RESID 20 (G): 2.046 ----- ----- -1.489 ----- -0.029 RESID 21 (L): -0.562 0.051 ----- -1.399 -4.989 0.193 RESID 22 (Q): -2.665 -0.082 ----- -0.746 -0.551 -0.246 RESID 23 (E): -4.736 0.048 ----- -1.300 -0.303 -0.481 RESID 24 (N): 5.061 0.138 ----- -0.567 0.072 1.109 RESID 25 (F): 2.543 -0.023 ----- 0.455 -4.105 -0.583 RESID 26 (K): -0.331 0.484 ----- -3.063 -1.921 0.585 RESID 27 (A): 0.350 -0.284 ----- -2.116 -1.333 0.385 RESID 28 (T): ----- 0.099 ----- -1.087 -0.676 0.519 RESID 29 (G): 1.880 ----- ----- 0.358 ----- 0.473 RESID 30 (I): 1.060 0.316 ----- 1.010 -3.433 -0.408 RESID 31 (F): 4.235 0.167 ----- -0.484 -1.926 0.028 RESID 32 (T): -3.134 0.261 ----- -0.948 -0.488 0.390 RESID 33 (D): -1.134 -0.112 ----- -1.431 -1.938 -0.684 RESID 34 (N): -0.701 -0.045 ----- -0.049 -0.640 0.483 RESID 35 (S): 0.819 -0.206 ----- 0.546 -0.061 -0.099 RESID 36 (N): -7.479 ----- ----- -2.141 1.979 -0.035 RESID 37 (S): -3.110 -0.027 ----- -0.580 -0.976 0.100 RESID 38 (D): 2.117 0.205 ----- 0.451 -1.491 0.287 RESID 39 (I): 0.834 1.085 ----- -2.640 1.330 -0.112 RESID 40 (T): 6.495 0.258 ----- ----- -0.521 0.305 RESID 41 (D): -4.674 -1.149 ----- -0.694 -2.223 0.105 RESID 42 (Q): -0.297 0.049 ----- -0.490 2.673 0.215 RESID 43 (V): -13.049 0.186 ----- -3.652 -0.612 -1.231 RESID 44 (T): -9.411 -0.155 ----- 0.136 -0.207 1.173 RESID 45 (W): 5.337 0.566 ----- -0.839 -0.958 1.886 RESID 46 (D): -0.510 -0.134 ----- -0.868 -0.181 0.963 RESID 47 (S): -2.329 -0.285 ----- -4.188 -0.324 0.022 RESID 48 (S): -1.505 -0.014 ----- -1.150 -1.923 -0.259 RESID 49 (N): 3.438 0.156 ----- -0.989 -2.667 -0.447 RESID 50 (T): 7.007 -0.017 ----- -1.125 -2.109 0.721 RESID 51 (D): -2.552 -0.280 ----- -0.045 -4.901 -0.716 RESID 52 (I): -1.613 -0.307 ----- -0.254 -1.188 -0.987 RESID 53 (L): -5.327 -0.007 ----- -0.178 1.651 -0.085 RESID 54 (S): 4.262 0.156 ----- -2.628 -1.751 0.031 RESID 55 (I): -0.482 0.619 ----- -1.103 0.285 0.517 RESID 56 (S): -4.189 -0.472 ----- -1.158 -1.838 -0.335 RESID 57 (N): 1.954 -0.183 ----- -0.896 -0.233 -0.094 RESID 58 (A): 3.185 -0.524 ----- -0.949 -1.047 0.264 RESID 59 (S): -1.617 0.389 ----- -0.201 -0.976 -0.156 RESID 60 (D): -0.704 -0.059 ----- -2.180 -1.620 0.466 RESID 61 (S): 0.198 0.290 ----- -2.976 -0.774 -0.702 RESID 62 (H): 1.612 -0.720 ----- 1.430 -3.106 -0.037 RESID 63 (G): 3.707 ----- ----- -0.854 ----- 0.112 RESID 64 (L): -3.440 -0.954 ----- 1.683 -5.015 0.293 RESID 65 (A): -13.637 0.735 ----- -1.931 0.165 1.189 RESID 66 (S): -4.789 -0.179 ----- -0.006 -0.497 0.175 RESID 67 (T): -9.388 0.099 ----- -1.823 -0.811 -0.402 RESID 68 (L): -4.113 -0.375 ----- 2.017 2.364 0.545 RESID 69 (N): -3.225 -0.168 ----- -1.604 2.046 0.545 RESID 70 (Q): -3.484 -0.741 ----- -0.097 -0.674 -0.324 RESID 71 (G): -0.147 ----- ----- -1.647 ----- 0.226 RESID 72 (N): -1.707 0.334 ----- -0.651 -1.576 0.282 RESID 73 (V): 0.226 -0.091 ----- -0.876 -0.174 -0.113 RESID 74 (K): -2.316 0.561 ----- -1.126 0.565 0.100 RESID 75 (V): -0.227 0.069 ----- -1.828 -0.253 -0.172 RESID 76 (T): -3.802 0.218 ----- -1.444 0.045 -0.248 RESID 77 (A): -2.688 -0.789 ----- -1.851 -1.906 0.059 RESID 78 (S): -0.920 0.683 ----- -2.034 -0.489 0.182 RESID 79 (I): -3.357 -0.215 ----- 1.085 -2.013 0.682 RESID 80 (G): 2.140 ----- ----- -0.563 ----- 0.250 RESID 81 (G): -0.119 ----- ----- -0.568 ----- 0.591 RESID 82 (I): 2.502 -0.021 ----- -0.870 -1.717 0.317 RESID 83 (Q): 0.710 0.541 ----- -1.125 -0.297 0.271 RESID 84 (G): 4.108 ----- ----- ----- ----- 0.901 RESID 85 (S): -1.442 0.363 ----- -0.675 0.183 0.294 RESID 86 (T): 0.610 0.171 ----- -1.068 -1.634 -0.058 RESID 87 (D): 2.398 0.524 ----- 0.144 -0.484 -0.604 RESID 88 (F): -2.119 -0.577 ----- 0.352 -1.092 0.366 RESID 89 (K): 1.282 0.116 ----- -1.067 -0.236 -1.127 RESID 90 (V): -0.791 -0.089 ----- -1.582 -1.448 0.659 RESID 91 (T): -2.643 -0.180 ----- -1.269 -2.361 -0.139 DATA CS_STAT_INFO N RMS: 3.799 ppm Count: 87 Average Difference: 0.737 +/- 3.748 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 94 Average Difference: 0.046 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 87 Average Difference: 0.897 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.718 ppm Count: 83 Average Difference: 0.906 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 88 Average Difference: -0.128 +/- 0.554 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.627 -0.350 RESID 2 (P): CA 61.221 61.221 62.596 -1.375 RESID 2 (P): CB 31.416 31.416 32.952 -1.536 RESID 3 (A): N 123.804 123.804 123.962 -0.158 RESID 3 (A): HA 4.206 4.206 4.354 -0.148 RESID 3 (A): CA 51.395 51.395 51.496 -0.101 RESID 3 (A): CB 18.840 18.840 18.998 -0.158 RESID 3 (A): H 8.647 8.647 8.232 0.415 RESID 4 (A): N 124.058 124.058 127.222 -3.164 RESID 4 (A): HA 4.709 4.709 4.802 -0.093 RESID 4 (A): CA 50.022 50.022 50.729 -0.707 RESID 4 (A): CB 19.897 19.897 20.222 -0.325 RESID 4 (A): H 8.239 8.239 8.559 -0.320 RESID 5 (L): N 124.018 124.018 124.871 -0.853 RESID 5 (L): HA 3.372 3.372 3.981 -0.609 RESID 5 (L): CA 55.008 55.008 56.601 -1.593 RESID 5 (L): CB 41.242 41.242 42.594 -1.352 RESID 5 (L): H 8.560 8.560 8.928 -0.368 RESID 6 (V): N 123.357 123.357 119.365 3.992 RESID 6 (V): HA 4.097 4.097 4.290 -0.193 RESID 6 (V): CA 62.340 62.340 62.761 -0.421 RESID 6 (V): CB 32.948 32.948 33.984 -1.036 RESID 6 (V): H 9.119 9.119 8.732 0.387 RESID 7 (S): N 112.137 112.137 112.971 -0.834 RESID 7 (S): HA 4.445 4.445 4.720 -0.275 RESID 7 (S): CA 56.349 56.349 57.068 -0.719 RESID 7 (S): CB 64.361 64.361 66.263 -1.902 RESID 7 (S): H 7.680 7.680 7.474 0.206 RESID 8 (I): N 118.674 118.674 115.150 3.524 RESID 8 (I): HA 4.673 4.673 5.209 -0.536 RESID 8 (I): CA 59.146 59.146 59.484 -0.338 RESID 8 (I): CB 41.674 41.674 42.316 -0.642 RESID 8 (I): H 8.354 8.354 8.118 0.236 RESID 9 (S): N 121.319 121.319 120.388 0.931 RESID 9 (S): HA 4.863 4.863 4.915 -0.052 RESID 9 (S): CA 55.381 55.381 57.335 -1.954 RESID 9 (S): CB 64.243 64.243 63.577 0.666 RESID 9 (S): H 9.028 9.028 8.506 0.522 RESID 10 (V): N 127.509 127.509 121.770 5.739 RESID 10 (V): HA 5.050 5.050 4.990 0.060 RESID 10 (V): CA 60.912 60.912 59.943 0.969 RESID 10 (V): CB 33.387 33.387 34.070 -0.683 RESID 10 (V): H 8.911 8.911 8.545 0.366 RESID 11 (S): N 121.860 121.860 122.002 -0.142 RESID 11 (S): CB 64.373 64.373 62.913 1.460 RESID 11 (S): H 9.206 9.206 8.697 0.509 RESID 12 (P): HA 4.704 4.704 4.777 -0.073 RESID 12 (P): CA 60.899 60.899 62.959 -2.060 RESID 12 (P): CB 34.089 34.089 32.474 1.615 RESID 13 (T): N 116.137 116.137 117.046 -0.909 RESID 13 (T): HA 4.770 4.770 4.418 0.352 RESID 13 (T): CA 60.153 60.153 61.644 -1.491 RESID 13 (T): CB 69.426 69.426 70.172 -0.746 RESID 13 (T): H 8.679 8.679 8.269 0.410 RESID 14 (N): N 124.457 124.457 126.514 -2.057 RESID 14 (N): HA 4.695 4.695 5.322 -0.627 RESID 14 (N): CA 53.128 53.128 52.471 0.657 RESID 14 (N): CB 36.593 36.593 37.950 -1.357 RESID 14 (N): H 8.710 8.710 8.927 -0.217 RESID 15 (S): N 113.673 113.673 115.333 -1.660 RESID 15 (S): HA 4.648 4.648 4.880 -0.232 RESID 15 (S): CA 55.644 55.644 57.316 -1.672 RESID 15 (S): CB 63.953 63.953 65.563 -1.610 RESID 15 (S): H 9.127 9.127 7.805 1.322 RESID 16 (T): N 113.579 113.579 114.015 -0.436 RESID 16 (T): HA 4.976 4.976 4.684 0.292 RESID 16 (T): CA 58.445 58.445 59.958 -1.513 RESID 16 (T): CB 70.534 70.534 69.980 0.554 RESID 16 (T): H 7.962 7.962 8.131 -0.169 RESID 17 (V): N 121.479 121.479 119.892 1.587 RESID 17 (V): HA 4.320 4.320 4.632 -0.312 RESID 17 (V): CA 59.937 59.937 59.133 0.804 RESID 17 (V): CB 35.404 35.404 35.624 -0.220 RESID 17 (V): H 7.969 7.969 8.862 -0.893 RESID 18 (A): N 126.014 126.014 123.586 2.428 RESID 18 (A): HA 4.175 4.175 4.944 -0.769 RESID 18 (A): CA 50.963 50.963 51.516 -0.553 RESID 18 (A): CB 18.922 18.922 19.735 -0.813 RESID 18 (A): H 7.756 7.756 8.277 -0.521 RESID 19 (K): N 119.741 119.741 121.775 -2.034 RESID 19 (K): HA 3.487 3.487 3.963 -0.476 RESID 19 (K): CA 57.772 57.772 57.057 0.715 RESID 19 (K): CB 31.602 31.602 32.119 -0.517 RESID 19 (K): H 7.892 7.892 8.241 -0.349 RESID 20 (G): N 116.709 116.709 112.812 3.897 RESID 20 (G): CA 43.763 43.763 45.447 -1.684 RESID 20 (G): H 8.615 8.615 8.733 -0.118 RESID 21 (L): N 123.004 123.004 124.102 -1.098 RESID 21 (L): HA 4.588 4.588 4.683 -0.095 RESID 21 (L): CA 53.365 53.365 54.394 -1.029 RESID 21 (L): CB 40.962 40.962 46.232 -5.270 RESID 21 (L): H 8.013 8.013 8.074 -0.061 RESID 22 (Q): N 117.503 117.503 117.048 0.455 RESID 22 (Q): HA 5.128 5.128 4.950 0.178 RESID 22 (Q): CA 53.669 53.669 55.025 -1.356 RESID 22 (Q): CB 30.914 30.914 31.740 -0.826 RESID 22 (Q): H 8.223 8.223 8.331 -0.108 RESID 23 (E): N 118.126 118.126 122.586 -4.460 RESID 23 (E): HA 4.563 4.563 4.579 -0.016 RESID 23 (E): CA 52.867 52.867 55.584 -2.717 RESID 23 (E): CB 32.874 32.874 33.016 -0.142 RESID 23 (E): H 8.188 8.188 8.791 -0.603 RESID 24 (N): N 125.841 125.841 124.372 1.469 RESID 24 (N): HA 4.778 4.778 5.008 -0.230 RESID 24 (N): CA 52.511 52.511 53.654 -1.143 RESID 24 (N): CB 39.746 39.746 39.384 0.362 RESID 24 (N): H 9.390 9.390 8.486 0.904 RESID 25 (F): N 122.824 122.824 122.194 0.630 RESID 25 (F): HA 4.651 4.651 4.563 0.088 RESID 25 (F): CA 57.123 57.123 56.972 0.151 RESID 25 (F): CB 39.059 39.059 43.023 -3.964 RESID 25 (F): H 8.061 8.061 8.884 -0.823 RESID 26 (K): N 119.114 119.114 122.388 -3.274 RESID 26 (K): HA 5.244 5.244 4.576 0.668 RESID 26 (K): CA 52.976 52.976 55.869 -2.893 RESID 26 (K): CB 34.661 34.661 36.471 -1.810 RESID 26 (K): H 9.255 9.255 8.850 0.405 RESID 27 (A): N 125.583 125.583 127.950 -2.367 RESID 27 (A): HA 5.262 5.262 5.519 -0.257 RESID 27 (A): CA 48.817 48.817 50.783 -1.966 RESID 27 (A): CB 21.160 21.160 22.177 -1.017 RESID 27 (A): H 9.120 9.120 8.549 0.571 RESID 28 (T): HA 4.837 4.837 4.837 -0.000 RESID 28 (T): CA 60.566 60.566 60.895 -0.329 RESID 28 (T): CB 69.478 69.478 70.576 -1.098 RESID 28 (T): H 9.062 9.062 8.407 0.655 RESID 29 (G): N 115.789 115.789 113.560 2.229 RESID 29 (G): CA 44.316 44.316 43.756 0.560 RESID 29 (G): H 9.662 9.662 9.035 0.627 RESID 30 (I): N 123.084 123.084 122.829 0.255 RESID 30 (I): HA 4.778 4.778 4.402 0.376 RESID 30 (I): CA 59.388 59.388 60.199 -0.811 RESID 30 (I): CB 36.883 36.883 41.690 -4.807 RESID 30 (I): H 7.914 7.914 8.660 -0.746 RESID 31 (F): N 125.209 125.209 123.137 2.072 RESID 31 (F): HA 5.370 5.370 5.049 0.321 RESID 31 (F): CA 56.487 56.487 57.135 -0.648 RESID 31 (F): CB 41.153 41.153 42.690 -1.537 RESID 31 (F): H 8.316 8.316 8.042 0.274 RESID 32 (T): N 113.842 113.842 116.065 -2.223 RESID 32 (T): HA 4.404 4.404 4.175 0.229 RESID 32 (T): CA 64.157 64.157 64.686 -0.529 RESID 32 (T): CB 68.540 68.540 69.006 -0.466 RESID 32 (T): H 9.335 9.335 8.905 0.430 RESID 33 (D): N 118.799 118.799 118.318 0.481 RESID 33 (D): HA 4.621 4.621 4.629 -0.008 RESID 33 (D): CA 51.963 51.963 53.568 -1.605 RESID 33 (D): CB 38.494 38.494 39.629 -1.135 RESID 33 (D): H 7.689 7.689 8.243 -0.554 RESID 34 (N): N 112.993 112.993 113.505 -0.512 RESID 34 (N): HA 4.348 4.348 4.278 0.070 RESID 34 (N): CA 54.346 54.346 55.060 -0.714 RESID 34 (N): CB 36.490 36.490 36.334 0.156 RESID 34 (N): H 8.370 8.370 8.153 0.217 RESID 35 (S): N 115.543 115.543 116.309 -0.766 RESID 35 (S): HA 4.413 4.413 4.634 -0.221 RESID 35 (S): CA 57.882 57.882 57.755 0.127 RESID 35 (S): CB 63.770 63.770 63.842 -0.072 RESID 35 (S): H 7.990 7.990 8.555 -0.565 RESID 36 (N): N 116.051 116.051 124.443 -8.392 RESID 36 (N): CA 50.674 50.674 53.404 -2.730 RESID 36 (N): CB 41.799 41.799 40.135 1.664 RESID 36 (N): H 8.518 8.518 8.680 -0.162 RESID 37 (S): N 113.191 113.191 116.240 -3.049 RESID 37 (S): HA 4.715 4.715 4.867 -0.152 RESID 37 (S): CA 56.801 56.801 56.734 0.067 RESID 37 (S): CB 64.872 64.872 65.935 -1.063 RESID 37 (S): H 8.667 8.667 8.924 -0.257 RESID 38 (D): N 123.961 123.961 120.941 3.020 RESID 38 (D): HA 4.987 4.987 4.735 0.252 RESID 38 (D): CA 54.201 54.201 53.628 0.573 RESID 38 (D): CB 39.929 39.929 40.868 -0.939 RESID 38 (D): H 8.848 8.848 8.560 0.288 RESID 39 (I): N 121.217 121.217 115.846 5.371 RESID 39 (I): HA 4.871 4.871 3.750 1.121 RESID 39 (I): CA 59.707 59.707 62.130 -2.423 RESID 39 (I): CB 37.086 37.086 35.360 1.726 RESID 39 (I): H 8.815 8.815 8.512 0.303 RESID 40 (T): N 122.868 122.868 116.116 6.752 RESID 40 (T): HA 4.288 4.288 4.050 0.238 RESID 40 (T): CB 68.527 68.527 68.962 -0.435 RESID 40 (T): H 8.679 8.679 8.343 0.336 RESID 41 (D): N 114.082 114.082 118.778 -4.696 RESID 41 (D): HA 3.698 3.698 4.811 -1.113 RESID 41 (D): CA 53.478 53.478 53.904 -0.426 RESID 41 (D): CB 38.718 38.718 40.519 -1.801 RESID 41 (D): H 8.539 8.539 8.376 0.163 RESID 42 (Q): N 117.086 117.086 117.470 -0.384 RESID 42 (Q): HA 4.151 4.151 4.071 0.080 RESID 42 (Q): CA 55.536 55.536 56.198 -0.662 RESID 42 (Q): CB 30.216 30.216 27.373 2.843 RESID 42 (Q): H 7.718 7.718 7.560 0.158 RESID 43 (V): N 109.916 109.916 124.494 -14.578 RESID 43 (V): HA 4.089 4.089 3.936 0.153 RESID 43 (V): CA 58.840 58.840 62.117 -3.277 RESID 43 (V): CB 31.273 31.273 31.763 -0.490 RESID 43 (V): H 6.902 6.902 8.217 -1.315 RESID 44 (T): N 116.273 116.273 126.375 -10.102 RESID 44 (T): HA 4.315 4.315 4.318 -0.003 RESID 44 (T): CA 61.651 61.651 64.020 -2.369 RESID 44 (T): CB 68.890 68.890 69.365 -0.475 RESID 44 (T): H 8.787 8.787 7.709 1.078 RESID 45 (W): N 132.098 132.098 126.619 5.479 RESID 45 (W): HA 5.245 5.245 4.571 0.674 RESID 45 (W): CA 55.387 55.387 56.782 -1.395 RESID 45 (W): CB 30.077 30.077 30.832 -0.755 RESID 45 (W): H 10.351 10.351 8.415 1.936 RESID 46 (D): N 121.897 121.897 121.672 0.225 RESID 46 (D): HA 4.857 4.857 4.858 -0.001 RESID 46 (D): CA 52.797 52.797 53.498 -0.701 RESID 46 (D): CB 45.075 45.075 44.506 0.569 RESID 46 (D): H 9.471 9.471 8.205 1.266 RESID 47 (S): N 113.803 113.803 117.905 -4.102 RESID 47 (S): HA 5.043 5.043 5.228 -0.185 RESID 47 (S): CA 53.059 53.059 56.534 -3.475 RESID 47 (S): CB 64.880 64.880 64.625 0.255 RESID 47 (S): H 8.502 8.502 8.463 0.039 RESID 48 (S): N 119.614 119.614 120.673 -1.059 RESID 48 (S): HA 4.264 4.264 4.320 -0.056 RESID 48 (S): CA 59.404 59.404 60.884 -1.480 RESID 48 (S): CB 62.026 62.026 63.440 -1.414 RESID 48 (S): H 8.517 8.517 8.750 -0.233 RESID 49 (N): N 118.259 118.259 118.218 0.041 RESID 49 (N): HA 4.898 4.898 4.543 0.355 RESID 49 (N): CA 52.841 52.841 54.167 -1.326 RESID 49 (N): CB 37.720 37.720 38.859 -1.139 RESID 49 (N): H 7.816 7.816 7.734 0.082 RESID 50 (T): N 119.289 119.289 117.220 2.069 RESID 50 (T): HA 4.541 4.541 4.433 0.108 RESID 50 (T): CA 62.137 62.137 62.877 -0.740 RESID 50 (T): CB 67.100 67.100 69.375 -2.275 RESID 50 (T): H 9.049 9.049 8.289 0.760 RESID 51 (D): N 118.825 118.825 118.909 -0.084 RESID 51 (D): HA 4.586 4.586 4.767 -0.181 RESID 51 (D): CA 54.690 54.690 55.108 -0.418 RESID 51 (D): CB 39.658 39.658 42.506 -2.848 RESID 51 (D): H 8.251 8.251 8.339 -0.088 RESID 52 (I): N 118.411 118.411 119.874 -1.463 RESID 52 (I): HA 3.925 3.925 4.293 -0.368 RESID 52 (I): CA 61.681 61.681 61.436 0.245 RESID 52 (I): CB 38.896 38.896 39.209 -0.313 RESID 52 (I): H 7.169 7.169 7.656 -0.487 RESID 53 (L): N 120.128 120.128 125.720 -5.592 RESID 53 (L): HA 5.021 5.021 4.998 0.023 RESID 53 (L): CA 53.281 53.281 54.170 -0.889 RESID 53 (L): CB 46.405 46.405 44.681 1.724 RESID 53 (L): H 7.876 7.876 8.151 -0.275 RESID 54 (S): N 122.251 122.251 116.575 5.676 RESID 54 (S): HA 4.959 4.959 4.879 0.080 RESID 54 (S): CA 54.724 54.724 56.984 -2.260 RESID 54 (S): CB 64.417 64.417 65.433 -1.016 RESID 54 (S): H 8.650 8.650 8.633 0.017 RESID 55 (I): N 123.973 123.973 121.993 1.980 RESID 55 (I): HA 4.901 4.901 4.705 0.196 RESID 55 (I): CA 58.868 58.868 59.704 -0.836 RESID 55 (I): CB 41.418 41.418 40.169 1.250 RESID 55 (I): H 9.082 9.082 8.381 0.701 RESID 56 (S): N 119.539 119.539 123.883 -4.344 RESID 56 (S): HA 4.387 4.387 4.823 -0.436 RESID 56 (S): CA 56.626 56.626 57.463 -0.837 RESID 56 (S): CB 63.106 63.106 64.679 -1.573 RESID 56 (S): H 7.905 7.905 8.416 -0.511 RESID 57 (N): N 124.209 124.209 124.631 -0.422 RESID 57 (N): HA 5.019 5.019 5.053 -0.034 RESID 57 (N): CA 52.469 52.469 53.536 -1.067 RESID 57 (N): CB 40.090 40.090 40.153 -0.063 RESID 57 (N): H 8.945 8.945 9.004 -0.059 RESID 58 (A): N 124.300 124.300 124.698 -0.398 RESID 58 (A): HA 4.133 4.133 4.536 -0.403 RESID 58 (A): CA 51.287 51.287 52.379 -1.092 RESID 58 (A): CB 18.354 18.354 19.173 -0.819 RESID 58 (A): H 8.150 8.150 8.379 -0.229 RESID 59 (S): N 113.299 113.299 115.328 -2.029 RESID 59 (S): HA 4.698 4.698 4.211 0.487 RESID 59 (S): CA 60.003 60.003 60.832 -0.829 RESID 59 (S): CB 62.574 62.574 63.293 -0.719 RESID 59 (S): H 8.377 8.377 8.420 -0.043 RESID 60 (D): N 116.275 116.275 116.964 -0.689 RESID 60 (D): HA 4.662 4.662 4.858 -0.196 RESID 60 (D): CA 52.759 52.759 54.729 -1.970 RESID 60 (D): CB 39.712 39.712 42.307 -2.595 RESID 60 (D): H 8.311 8.311 7.996 0.315 RESID 61 (S): N 112.649 112.649 113.074 -0.425 RESID 61 (S): HA 4.630 4.630 4.410 0.220 RESID 61 (S): CA 56.180 56.180 58.344 -2.164 RESID 61 (S): CB 61.843 61.843 63.209 -1.365 RESID 61 (S): H 7.588 7.588 7.937 -0.349 RESID 62 (H): N 119.790 119.790 123.238 -3.448 RESID 62 (H): HA 4.047 4.047 4.550 -0.503 RESID 62 (H): CA 56.919 56.919 57.447 -0.528 RESID 62 (H): CB 27.524 27.524 30.478 -2.954 RESID 62 (H): H 8.030 8.030 8.312 -0.282 RESID 63 (G): N 113.301 113.301 107.835 5.466 RESID 63 (G): CA 43.653 43.653 44.551 -0.898 RESID 63 (G): H 8.733 8.733 8.487 0.246 RESID 64 (L): N 120.664 120.664 124.830 -4.166 RESID 64 (L): HA 4.386 4.386 4.805 -0.419 RESID 64 (L): CA 54.893 54.893 55.156 -0.262 RESID 64 (L): CB 41.463 41.463 44.910 -3.447 RESID 64 (L): H 7.679 7.679 8.748 -1.069 RESID 65 (A): N 108.347 108.347 126.807 -18.460 RESID 65 (A): HA 5.402 5.402 4.703 0.699 RESID 65 (A): CA 49.267 49.267 50.394 -1.127 RESID 65 (A): CB 21.555 21.555 20.399 1.156 RESID 65 (A): H 9.874 9.874 8.877 0.997 RESID 66 (S): N 115.951 115.951 119.557 -3.606 RESID 66 (S): HA 4.909 4.909 5.212 -0.303 RESID 66 (S): CA 56.645 56.645 56.503 0.142 RESID 66 (S): CB 63.823 63.823 64.858 -1.035 RESID 66 (S): H 8.938 8.938 8.695 0.243 RESID 67 (T): N 113.595 113.595 119.402 -5.807 RESID 67 (T): HA 4.649 4.649 4.742 -0.093 RESID 67 (T): CA 59.216 59.216 61.505 -2.289 RESID 67 (T): CB 69.006 69.006 71.443 -2.437 RESID 67 (T): H 8.258 8.258 8.421 -0.163 RESID 68 (L): N 124.152 124.152 126.398 -2.246 RESID 68 (L): HA 4.356 4.356 4.762 -0.406 RESID 68 (L): CA 55.112 55.112 54.441 0.671 RESID 68 (L): CB 42.915 42.915 41.471 1.444 RESID 68 (L): H 8.616 8.616 8.363 0.253 RESID 69 (N): N 115.821 115.821 117.358 -1.537 RESID 69 (N): HA 4.644 4.644 4.929 -0.285 RESID 69 (N): CA 51.456 51.456 51.672 -0.216 RESID 69 (N): CB 42.306 42.306 40.373 1.933 RESID 69 (N): H 7.965 7.965 7.602 0.363 RESID 70 (Q): N 114.564 114.564 116.488 -1.924 RESID 70 (Q): HA 3.925 3.925 4.805 -0.880 RESID 70 (Q): CA 55.237 55.237 54.714 0.523 RESID 70 (Q): CB 29.006 29.006 29.101 -0.095 RESID 70 (Q): H 8.287 8.287 8.514 -0.227 RESID 71 (G): N 108.006 108.006 109.215 -1.209 RESID 71 (G): CA 43.686 43.686 45.377 -1.691 RESID 71 (G): H 8.520 8.520 8.166 0.354 RESID 72 (N): N 117.784 117.784 118.578 -0.794 RESID 72 (N): HA 5.473 5.473 4.839 0.634 RESID 72 (N): CA 51.691 51.691 51.935 -0.244 RESID 72 (N): CB 39.896 39.896 40.242 -0.346 RESID 72 (N): H 8.420 8.420 8.355 0.065 RESID 73 (V): N 115.849 115.849 118.710 -2.861 RESID 73 (V): HA 4.531 4.531 4.300 0.231 RESID 73 (V): CA 58.975 58.975 59.737 -0.762 RESID 73 (V): CB 35.179 35.179 34.728 0.451 RESID 73 (V): H 8.990 8.990 8.087 0.903 RESID 74 (K): N 123.196 123.196 122.569 0.627 RESID 74 (K): HA 5.156 5.156 4.723 0.433 RESID 74 (K): CA 53.881 53.881 54.713 -0.832 RESID 74 (K): CB 33.597 33.597 34.712 -1.115 RESID 74 (K): H 8.716 8.716 8.508 0.208 RESID 75 (V): N 129.522 129.522 127.497 2.025 RESID 75 (V): HA 4.542 4.542 5.187 -0.645 RESID 75 (V): CA 60.816 60.816 60.934 -0.118 RESID 75 (V): CB 32.483 32.483 33.268 -0.785 RESID 75 (V): H 8.975 8.975 9.362 -0.387 RESID 76 (T): N 120.548 120.548 121.847 -1.299 RESID 76 (T): HA 5.066 5.066 4.823 0.243 RESID 76 (T): CA 59.783 59.783 60.712 -0.929 RESID 76 (T): CB 70.733 70.733 71.091 -0.358 RESID 76 (T): H 8.650 8.650 9.114 -0.464 RESID 77 (A): N 126.454 126.454 126.866 -0.412 RESID 77 (A): HA 4.380 4.380 5.198 -0.818 RESID 77 (A): CA 48.430 48.430 49.797 -1.367 RESID 77 (A): CB 20.544 20.544 22.450 -1.906 RESID 77 (A): H 8.674 8.674 8.312 0.362 RESID 78 (S): N 113.568 113.568 114.220 -0.652 RESID 78 (S): HA 5.376 5.376 4.726 0.650 RESID 78 (S): CA 56.077 56.077 58.100 -2.023 RESID 78 (S): CB 65.730 65.730 66.236 -0.506 RESID 78 (S): H 8.117 8.117 7.992 0.125 RESID 79 (I): N 121.071 121.071 123.680 -2.609 RESID 79 (I): HA 4.141 4.141 4.360 -0.219 RESID 79 (I): CA 61.124 61.124 59.993 1.131 RESID 79 (I): CB 38.809 38.809 40.600 -1.791 RESID 79 (I): H 8.446 8.446 7.775 0.671 RESID 80 (G): N 117.157 117.157 116.278 0.879 RESID 80 (G): CA 46.006 46.006 46.599 -0.593 RESID 80 (G): H 8.899 8.899 8.886 0.013 RESID 81 (G): N 110.715 110.715 110.061 0.654 RESID 81 (G): CA 44.378 44.378 44.794 -0.416 RESID 81 (G): H 8.742 8.742 7.969 0.773 RESID 82 (I): N 124.113 124.113 121.064 3.049 RESID 82 (I): HA 4.200 4.200 4.159 0.041 RESID 82 (I): CA 59.033 59.033 59.395 -0.361 RESID 82 (I): CB 36.777 36.777 38.093 -1.316 RESID 82 (I): H 8.188 8.188 7.940 0.248 RESID 83 (Q): N 122.455 122.455 122.700 -0.245 RESID 83 (Q): HA 5.395 5.395 4.936 0.459 RESID 83 (Q): CA 53.020 53.020 54.267 -1.247 RESID 83 (Q): CB 32.515 32.515 32.144 0.371 RESID 83 (Q): H 8.423 8.423 8.174 0.249 RESID 84 (G): N 111.437 111.437 107.306 4.131 RESID 84 (G): H 8.931 8.931 8.288 0.643 RESID 85 (S): N 113.878 113.878 114.643 -0.765 RESID 85 (S): HA 5.841 5.841 5.240 0.601 RESID 85 (S): CA 56.264 56.264 57.451 -1.187 RESID 85 (S): CB 66.946 66.946 66.977 -0.031 RESID 85 (S): H 8.710 8.710 8.280 0.430 RESID 86 (T): N 115.389 115.389 117.006 -1.617 RESID 86 (T): HA 4.772 4.772 4.983 -0.211 RESID 86 (T): CA 60.313 60.313 61.961 -1.648 RESID 86 (T): CB 69.852 69.852 72.552 -2.700 RESID 86 (T): H 8.854 8.854 9.144 -0.290 RESID 87 (D): N 124.623 124.623 124.898 -0.275 RESID 87 (D): HA 5.436 5.436 5.221 0.215 RESID 87 (D): CA 53.796 53.796 52.953 0.843 RESID 87 (D): CB 42.010 42.010 43.461 -1.451 RESID 87 (D): H 7.953 7.953 8.847 -0.894 RESID 88 (F): N 123.574 123.574 122.324 1.250 RESID 88 (F): HA 4.931 4.931 5.914 -0.983 RESID 88 (F): CA 56.968 56.968 54.806 2.162 RESID 88 (F): CB 42.884 42.884 43.084 -0.200 RESID 88 (F): H 9.094 9.094 8.234 0.860 RESID 89 (K): N 126.965 126.965 123.804 3.161 RESID 89 (K): HA 5.038 5.038 4.602 0.436 RESID 89 (K): CA 53.889 53.889 54.985 -1.096 RESID 89 (K): CB 34.669 34.669 35.026 -0.357 RESID 89 (K): H 7.269 7.269 8.227 -0.958 RESID 90 (V): N 126.148 126.148 130.147 -3.999 RESID 90 (V): HA 5.011 5.011 4.820 0.191 RESID 90 (V): CA 59.547 59.547 61.838 -2.291 RESID 90 (V): CB 30.948 30.948 31.620 -0.673 RESID 90 (V): H 9.086 9.086 8.728 0.358 RESID 91 (T): N 120.505 120.505 121.328 -0.823 RESID 91 (T): HA 4.568 4.568 4.792 -0.224 RESID 91 (T): CA 59.348 59.348 59.335 0.013 RESID 91 (T): CB 68.970 68.970 71.594 -2.624 RESID 91 (T): H 8.757 8.757 8.715 0.042 N HA C CA CB H RESID 3 (A): -0.158 -0.148 ----- -0.101 -0.158 0.415 RESID 4 (A): -3.164 -0.093 ----- -0.707 -0.325 -0.320 RESID 5 (L): -0.853 -0.609 ----- -1.593 -1.352 -0.368 RESID 6 (V): 3.992 -0.193 ----- -0.421 -1.036 0.387 RESID 7 (S): -0.834 -0.275 ----- -0.719 -1.902 0.206 RESID 8 (I): 3.524 -0.536 ----- -0.338 -0.642 0.236 RESID 9 (S): 0.931 -0.052 ----- -1.954 0.666 0.522 RESID 10 (V): 5.739 0.060 ----- 0.969 -0.683 0.366 RESID 11 (S): -0.142 ----- ----- ----- 1.460 0.509 RESID 12 (P): ----- -0.073 ----- -2.060 1.615 ----- RESID 13 (T): -0.909 0.352 ----- -1.491 -0.746 0.410 RESID 14 (N): -2.057 -0.627 ----- 0.657 -1.357 -0.217 RESID 15 (S): -1.660 -0.232 ----- -1.672 -1.610 1.322 RESID 16 (T): -0.436 0.292 ----- -1.513 0.554 -0.169 RESID 17 (V): 1.587 -0.312 ----- 0.804 -0.220 -0.893 RESID 18 (A): 2.428 -0.769 ----- -0.553 -0.813 -0.521 RESID 19 (K): -2.034 -0.476 ----- 0.715 -0.517 -0.349 RESID 20 (G): 3.897 ----- ----- -1.684 ----- -0.118 RESID 21 (L): -1.098 -0.095 ----- -1.029 -5.270 -0.061 RESID 22 (Q): 0.455 0.178 ----- -1.356 -0.826 -0.108 RESID 23 (E): -4.460 -0.016 ----- -2.717 -0.142 -0.603 RESID 24 (N): 1.469 -0.230 ----- -1.143 0.362 0.904 RESID 25 (F): 0.630 0.088 ----- 0.151 -3.964 -0.823 RESID 26 (K): -3.274 0.668 ----- -2.893 -1.810 0.405 RESID 27 (A): -2.367 -0.257 ----- -1.966 -1.017 0.571 RESID 28 (T): ----- -0.000 ----- -0.329 -1.098 0.655 RESID 29 (G): 2.229 ----- ----- 0.560 ----- 0.627 RESID 30 (I): 0.255 0.376 ----- -0.811 -4.807 -0.746 RESID 31 (F): 2.072 0.321 ----- -0.648 -1.537 0.274 RESID 32 (T): -2.223 0.229 ----- -0.529 -0.466 0.430 RESID 33 (D): 0.481 -0.008 ----- -1.605 -1.135 -0.554 RESID 34 (N): -0.512 0.070 ----- -0.714 0.156 0.217 RESID 35 (S): -0.766 -0.221 ----- 0.127 -0.072 -0.565 RESID 36 (N): -8.392 ----- ----- -2.730 1.664 -0.162 RESID 37 (S): -3.049 -0.152 ----- 0.067 -1.063 -0.257 RESID 38 (D): 3.020 0.252 ----- 0.573 -0.939 0.288 RESID 39 (I): 5.371 1.121 ----- -2.423 1.726 0.303 RESID 40 (T): 6.752 0.238 ----- ----- -0.435 0.336 RESID 41 (D): -4.696 -1.113 ----- -0.426 -1.801 0.163 RESID 42 (Q): -0.384 0.080 ----- -0.662 2.843 0.158 RESID 43 (V): -14.578 0.153 ----- -3.277 -0.490 -1.315 RESID 44 (T): -10.102 -0.003 ----- -2.369 -0.475 1.078 RESID 45 (W): 5.479 0.674 ----- -1.395 -0.755 1.936 RESID 46 (D): 0.225 -0.001 ----- -0.701 0.569 1.266 RESID 47 (S): -4.102 -0.185 ----- -3.475 0.255 0.039 RESID 48 (S): -1.059 -0.056 ----- -1.480 -1.414 -0.233 RESID 49 (N): 0.041 0.355 ----- -1.326 -1.139 0.082 RESID 50 (T): 2.069 0.108 ----- -0.740 -2.275 0.760 RESID 51 (D): -0.084 -0.181 ----- -0.418 -2.848 -0.088 RESID 52 (I): -1.463 -0.368 ----- 0.245 -0.313 -0.487 RESID 53 (L): -5.592 0.023 ----- -0.889 1.724 -0.275 RESID 54 (S): 5.676 0.080 ----- -2.260 -1.016 0.017 RESID 55 (I): 1.980 0.196 ----- -0.836 1.250 0.701 RESID 56 (S): -4.344 -0.436 ----- -0.837 -1.573 -0.511 RESID 57 (N): -0.422 -0.034 ----- -1.067 -0.063 -0.059 RESID 58 (A): -0.398 -0.403 ----- -1.092 -0.819 -0.229 RESID 59 (S): -2.029 0.487 ----- -0.829 -0.719 -0.043 RESID 60 (D): -0.689 -0.196 ----- -1.970 -2.595 0.315 RESID 61 (S): -0.425 0.220 ----- -2.164 -1.365 -0.349 RESID 62 (H): -3.448 -0.503 ----- -0.528 -2.954 -0.282 RESID 63 (G): 5.466 ----- ----- -0.898 ----- 0.246 RESID 64 (L): -4.166 -0.419 ----- -0.262 -3.447 -1.069 RESID 65 (A): -18.460 0.699 ----- -1.127 1.156 0.997 RESID 66 (S): -3.606 -0.303 ----- 0.142 -1.035 0.243 RESID 67 (T): -5.807 -0.093 ----- -2.289 -2.437 -0.163 RESID 68 (L): -2.246 -0.406 ----- 0.671 1.444 0.253 RESID 69 (N): -1.537 -0.285 ----- -0.216 1.933 0.363 RESID 70 (Q): -1.924 -0.880 ----- 0.523 -0.095 -0.227 RESID 71 (G): -1.209 ----- ----- -1.691 ----- 0.354 RESID 72 (N): -0.794 0.634 ----- -0.244 -0.346 0.065 RESID 73 (V): -2.861 0.231 ----- -0.762 0.451 0.903 RESID 74 (K): 0.627 0.433 ----- -0.832 -1.115 0.208 RESID 75 (V): 2.025 -0.645 ----- -0.118 -0.785 -0.387 RESID 76 (T): -1.299 0.243 ----- -0.929 -0.358 -0.464 RESID 77 (A): -0.412 -0.818 ----- -1.367 -1.906 0.362 RESID 78 (S): -0.652 0.650 ----- -2.023 -0.506 0.125 RESID 79 (I): -2.609 -0.219 ----- 1.131 -1.791 0.671 RESID 80 (G): 0.879 ----- ----- -0.593 ----- 0.013 RESID 81 (G): 0.654 ----- ----- -0.416 ----- 0.773 RESID 82 (I): 3.049 0.041 ----- -0.361 -1.316 0.248 RESID 83 (Q): -0.245 0.459 ----- -1.247 0.371 0.249 RESID 84 (G): 4.131 ----- ----- ----- ----- 0.643 RESID 85 (S): -0.765 0.601 ----- -1.187 -0.031 0.430 RESID 86 (T): -1.617 -0.211 ----- -1.648 -2.700 -0.290 RESID 87 (D): -0.275 0.215 ----- 0.843 -1.451 -0.894 RESID 88 (F): 1.250 -0.983 ----- 2.162 -0.200 0.860 RESID 89 (K): 3.161 0.436 ----- -1.096 -0.357 -0.958 RESID 90 (V): -3.999 0.191 ----- -2.291 -0.673 0.358 RESID 91 (T): -0.823 -0.224 ----- 0.013 -2.624 0.042 DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 87 Average Difference: 0.758 +/- 3.890 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 94 Average Difference: 0.062 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 87 Average Difference: 0.886 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 83 Average Difference: 0.760 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 88 Average Difference: -0.104 +/- 0.562 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.482 -0.205 RESID 2 (P): CA 61.221 61.221 63.084 -1.863 RESID 2 (P): CB 31.416 31.416 32.099 -0.683 RESID 3 (A): N 123.804 123.804 122.236 1.568 RESID 3 (A): HA 4.206 4.206 4.003 0.203 RESID 3 (A): CA 51.395 51.395 52.412 -1.017 RESID 3 (A): CB 18.840 18.840 18.875 -0.035 RESID 3 (A): H 8.647 8.647 8.176 0.471 RESID 4 (A): N 124.058 124.058 121.656 2.402 RESID 4 (A): HA 4.709 4.709 4.547 0.162 RESID 4 (A): CA 50.022 50.022 51.103 -1.081 RESID 4 (A): CB 19.897 19.897 21.379 -1.482 RESID 4 (A): H 8.239 8.239 8.176 0.063 RESID 5 (L): N 124.018 124.018 123.100 0.918 RESID 5 (L): HA 3.372 3.372 4.605 -1.233 RESID 5 (L): CA 55.008 55.008 56.874 -1.866 RESID 5 (L): CB 41.242 41.242 42.102 -0.860 RESID 5 (L): H 8.560 8.560 8.822 -0.262 RESID 6 (V): N 123.357 123.357 121.940 1.417 RESID 6 (V): HA 4.097 4.097 4.347 -0.250 RESID 6 (V): CA 62.340 62.340 62.366 -0.026 RESID 6 (V): CB 32.948 32.948 33.783 -0.835 RESID 6 (V): H 9.119 9.119 8.709 0.410 RESID 7 (S): N 112.137 112.137 113.713 -1.576 RESID 7 (S): HA 4.445 4.445 4.892 -0.447 RESID 7 (S): CA 56.349 56.349 57.080 -0.731 RESID 7 (S): CB 64.361 64.361 66.326 -1.965 RESID 7 (S): H 7.680 7.680 7.867 -0.187 RESID 8 (I): N 118.674 118.674 115.662 3.012 RESID 8 (I): HA 4.673 4.673 5.095 -0.422 RESID 8 (I): CA 59.146 59.146 59.386 -0.240 RESID 8 (I): CB 41.674 41.674 42.442 -0.768 RESID 8 (I): H 8.354 8.354 8.136 0.218 RESID 9 (S): N 121.319 121.319 119.451 1.868 RESID 9 (S): HA 4.863 4.863 4.861 0.002 RESID 9 (S): CA 55.381 55.381 57.362 -1.981 RESID 9 (S): CB 64.243 64.243 63.422 0.821 RESID 9 (S): H 9.028 9.028 8.635 0.393 RESID 10 (V): N 127.509 127.509 121.867 5.642 RESID 10 (V): HA 5.050 5.050 5.043 0.007 RESID 10 (V): CA 60.912 60.912 59.798 1.114 RESID 10 (V): CB 33.387 33.387 34.120 -0.733 RESID 10 (V): H 8.911 8.911 8.575 0.336 RESID 11 (S): N 121.860 121.860 122.346 -0.486 RESID 11 (S): CB 64.373 64.373 63.069 1.304 RESID 11 (S): H 9.206 9.206 8.652 0.554 RESID 12 (P): HA 4.704 4.704 4.771 -0.067 RESID 12 (P): CA 60.899 60.899 62.884 -1.985 RESID 12 (P): CB 34.089 34.089 32.338 1.751 RESID 13 (T): N 116.137 116.137 117.773 -1.636 RESID 13 (T): HA 4.770 4.770 4.600 0.170 RESID 13 (T): CA 60.153 60.153 61.379 -1.226 RESID 13 (T): CB 69.426 69.426 70.442 -1.016 RESID 13 (T): H 8.679 8.679 8.593 0.086 RESID 14 (N): N 124.457 124.457 124.788 -0.331 RESID 14 (N): HA 4.695 4.695 5.402 -0.707 RESID 14 (N): CA 53.128 53.128 52.264 0.864 RESID 14 (N): CB 36.593 36.593 38.451 -1.858 RESID 14 (N): H 8.710 8.710 8.892 -0.182 RESID 15 (S): N 113.673 113.673 117.062 -3.389 RESID 15 (S): HA 4.648 4.648 4.723 -0.075 RESID 15 (S): CA 55.644 55.644 57.336 -1.692 RESID 15 (S): CB 63.953 63.953 64.867 -0.914 RESID 15 (S): H 9.127 9.127 8.133 0.994 RESID 16 (T): N 113.579 113.579 115.717 -2.138 RESID 16 (T): HA 4.976 4.976 4.956 0.020 RESID 16 (T): CA 58.445 58.445 60.620 -2.175 RESID 16 (T): CB 70.534 70.534 70.315 0.219 RESID 16 (T): H 7.962 7.962 8.307 -0.345 RESID 17 (V): N 121.479 121.479 120.338 1.141 RESID 17 (V): HA 4.320 4.320 4.557 -0.237 RESID 17 (V): CA 59.937 59.937 59.474 0.463 RESID 17 (V): CB 35.404 35.404 35.735 -0.331 RESID 17 (V): H 7.969 7.969 8.928 -0.959 RESID 18 (A): N 126.014 126.014 124.895 1.119 RESID 18 (A): HA 4.175 4.175 4.221 -0.046 RESID 18 (A): CA 50.963 50.963 51.670 -0.707 RESID 18 (A): CB 18.922 18.922 19.503 -0.581 RESID 18 (A): H 7.756 7.756 8.298 -0.542 RESID 19 (K): N 119.741 119.741 122.449 -2.708 RESID 19 (K): HA 3.487 3.487 3.918 -0.431 RESID 19 (K): CA 57.772 57.772 57.289 0.483 RESID 19 (K): CB 31.602 31.602 32.308 -0.706 RESID 19 (K): H 7.892 7.892 8.031 -0.139 RESID 20 (G): N 116.709 116.709 114.333 2.376 RESID 20 (G): CA 43.763 43.763 45.030 -1.267 RESID 20 (G): H 8.615 8.615 8.545 0.070 RESID 21 (L): N 123.004 123.004 123.087 -0.083 RESID 21 (L): HA 4.588 4.588 4.581 0.007 RESID 21 (L): CA 53.365 53.365 54.895 -1.530 RESID 21 (L): CB 40.962 40.962 45.536 -4.574 RESID 21 (L): H 8.013 8.013 7.964 0.049 RESID 22 (Q): N 117.503 117.503 120.242 -2.739 RESID 22 (Q): HA 5.128 5.128 5.284 -0.156 RESID 22 (Q): CA 53.669 53.669 53.823 -0.154 RESID 22 (Q): CB 30.914 30.914 31.740 -0.826 RESID 22 (Q): H 8.223 8.223 8.200 0.023 RESID 23 (E): N 118.126 118.126 121.535 -3.409 RESID 23 (E): HA 4.563 4.563 4.371 0.192 RESID 23 (E): CA 52.867 52.867 55.210 -2.343 RESID 23 (E): CB 32.874 32.874 32.614 0.260 RESID 23 (E): H 8.188 8.188 8.440 -0.252 RESID 24 (N): N 125.841 125.841 124.391 1.450 RESID 24 (N): HA 4.778 4.778 4.569 0.209 RESID 24 (N): CA 52.511 52.511 53.643 -1.132 RESID 24 (N): CB 39.746 39.746 39.127 0.619 RESID 24 (N): H 9.390 9.390 8.503 0.887 RESID 25 (F): N 122.824 122.824 123.664 -0.840 RESID 25 (F): HA 4.651 4.651 4.531 0.120 RESID 25 (F): CA 57.123 57.123 56.939 0.184 RESID 25 (F): CB 39.059 39.059 41.815 -2.756 RESID 25 (F): H 8.061 8.061 9.033 -0.972 RESID 26 (K): N 119.114 119.114 122.099 -2.985 RESID 26 (K): HA 5.244 5.244 4.390 0.854 RESID 26 (K): CA 52.976 52.976 55.110 -2.134 RESID 26 (K): CB 34.661 34.661 35.136 -0.475 RESID 26 (K): H 9.255 9.255 8.663 0.592 RESID 27 (A): N 125.583 125.583 129.379 -3.796 RESID 27 (A): HA 5.262 5.262 5.537 -0.275 RESID 27 (A): CA 48.817 48.817 51.123 -2.307 RESID 27 (A): CB 21.160 21.160 21.954 -0.794 RESID 27 (A): H 9.120 9.120 8.461 0.659 RESID 28 (T): HA 4.837 4.837 4.622 0.215 RESID 28 (T): CA 60.566 60.566 61.701 -1.135 RESID 28 (T): CB 69.478 69.478 70.959 -1.481 RESID 28 (T): H 9.062 9.062 8.370 0.692 RESID 29 (G): N 115.789 115.789 113.755 2.034 RESID 29 (G): CA 44.316 44.316 43.747 0.569 RESID 29 (G): H 9.662 9.662 8.987 0.675 RESID 30 (I): N 123.084 123.084 122.834 0.250 RESID 30 (I): HA 4.778 4.778 4.157 0.621 RESID 30 (I): CA 59.388 59.388 60.085 -0.697 RESID 30 (I): CB 36.883 36.883 41.701 -4.818 RESID 30 (I): H 7.914 7.914 8.488 -0.574 RESID 31 (F): N 125.209 125.209 123.717 1.492 RESID 31 (F): HA 5.370 5.370 5.234 0.136 RESID 31 (F): CA 56.487 56.487 55.330 1.157 RESID 31 (F): CB 41.153 41.153 41.656 -0.503 RESID 31 (F): H 8.316 8.316 7.938 0.378 RESID 32 (T): N 113.842 113.842 116.713 -2.871 RESID 32 (T): HA 4.404 4.404 4.266 0.138 RESID 32 (T): CA 64.157 64.157 65.113 -0.956 RESID 32 (T): CB 68.540 68.540 68.691 -0.151 RESID 32 (T): H 9.335 9.335 8.800 0.535 RESID 33 (D): N 118.799 118.799 120.009 -1.210 RESID 33 (D): HA 4.621 4.621 4.726 -0.105 RESID 33 (D): CA 51.963 51.963 53.255 -1.292 RESID 33 (D): CB 38.494 38.494 40.459 -1.965 RESID 33 (D): H 7.689 7.689 8.188 -0.499 RESID 34 (N): N 112.993 112.993 113.937 -0.944 RESID 34 (N): HA 4.348 4.348 4.345 0.003 RESID 34 (N): CA 54.346 54.346 54.741 -0.395 RESID 34 (N): CB 36.490 36.490 36.569 -0.079 RESID 34 (N): H 8.370 8.370 7.988 0.382 RESID 35 (S): N 115.543 115.543 115.437 0.106 RESID 35 (S): HA 4.413 4.413 4.682 -0.269 RESID 35 (S): CA 57.882 57.882 57.487 0.395 RESID 35 (S): CB 63.770 63.770 64.724 -0.954 RESID 35 (S): H 7.990 7.990 7.993 -0.003 RESID 36 (N): N 116.051 116.051 125.646 -9.595 RESID 36 (N): CA 50.674 50.674 53.128 -2.454 RESID 36 (N): CB 41.799 41.799 40.017 1.782 RESID 36 (N): H 8.518 8.518 8.661 -0.143 RESID 37 (S): N 113.191 113.191 117.145 -3.954 RESID 37 (S): HA 4.715 4.715 4.720 -0.005 RESID 37 (S): CA 56.801 56.801 56.879 -0.078 RESID 37 (S): CB 64.872 64.872 66.455 -1.583 RESID 37 (S): H 8.667 8.667 8.841 -0.174 RESID 38 (D): N 123.961 123.961 122.036 1.925 RESID 38 (D): HA 4.987 4.987 4.711 0.276 RESID 38 (D): CA 54.201 54.201 53.041 1.160 RESID 38 (D): CB 39.929 39.929 41.261 -1.332 RESID 38 (D): H 8.848 8.848 8.504 0.344 RESID 39 (I): N 121.217 121.217 116.009 5.208 RESID 39 (I): HA 4.871 4.871 3.758 1.113 RESID 39 (I): CA 59.707 59.707 61.763 -2.056 RESID 39 (I): CB 37.086 37.086 35.178 1.908 RESID 39 (I): H 8.815 8.815 8.281 0.534 RESID 40 (T): N 122.868 122.868 114.717 8.151 RESID 40 (T): HA 4.288 4.288 4.132 0.156 RESID 40 (T): CB 68.527 68.527 69.195 -0.668 RESID 40 (T): H 8.679 8.679 8.204 0.475 RESID 41 (D): N 114.082 114.082 118.809 -4.727 RESID 41 (D): HA 3.698 3.698 4.743 -1.045 RESID 41 (D): CA 53.478 53.478 54.256 -0.778 RESID 41 (D): CB 38.718 38.718 40.730 -2.012 RESID 41 (D): H 8.539 8.539 8.530 0.009 RESID 42 (Q): N 117.086 117.086 117.666 -0.580 RESID 42 (Q): HA 4.151 4.151 4.057 0.094 RESID 42 (Q): CA 55.536 55.536 55.873 -0.338 RESID 42 (Q): CB 30.216 30.216 26.945 3.271 RESID 42 (Q): H 7.718 7.718 7.276 0.442 RESID 43 (V): N 109.916 109.916 121.372 -11.456 RESID 43 (V): HA 4.089 4.089 3.861 0.228 RESID 43 (V): CA 58.840 58.840 63.001 -4.161 RESID 43 (V): CB 31.273 31.273 31.537 -0.264 RESID 43 (V): H 6.902 6.902 8.056 -1.154 RESID 44 (T): N 116.273 116.273 125.426 -9.153 RESID 44 (T): HA 4.315 4.315 4.548 -0.233 RESID 44 (T): CA 61.651 61.651 63.071 -1.420 RESID 44 (T): CB 68.890 68.890 69.388 -0.498 RESID 44 (T): H 8.787 8.787 7.693 1.094 RESID 45 (W): N 132.098 132.098 128.094 4.004 RESID 45 (W): HA 5.245 5.245 4.633 0.612 RESID 45 (W): CA 55.387 55.387 56.571 -1.184 RESID 45 (W): CB 30.077 30.077 31.264 -1.187 RESID 45 (W): H 10.351 10.351 8.627 1.724 RESID 46 (D): N 121.897 121.897 120.655 1.242 RESID 46 (D): HA 4.857 4.857 4.990 -0.133 RESID 46 (D): CA 52.797 52.797 53.465 -0.668 RESID 46 (D): CB 45.075 45.075 45.730 -0.654 RESID 46 (D): H 9.471 9.471 8.420 1.051 RESID 47 (S): N 113.803 113.803 116.220 -2.417 RESID 47 (S): HA 5.043 5.043 5.307 -0.264 RESID 47 (S): CA 53.059 53.059 56.762 -3.703 RESID 47 (S): CB 64.880 64.880 65.591 -0.711 RESID 47 (S): H 8.502 8.502 8.512 -0.010 RESID 48 (S): N 119.614 119.614 120.747 -1.133 RESID 48 (S): HA 4.264 4.264 4.367 -0.103 RESID 48 (S): CA 59.404 59.404 60.212 -0.808 RESID 48 (S): CB 62.026 62.026 64.022 -1.996 RESID 48 (S): H 8.517 8.517 8.840 -0.323 RESID 49 (N): N 118.259 118.259 113.173 5.086 RESID 49 (N): HA 4.898 4.898 4.740 0.158 RESID 49 (N): CA 52.841 52.841 53.549 -0.708 RESID 49 (N): CB 37.720 37.720 39.097 -1.377 RESID 49 (N): H 7.816 7.816 8.258 -0.442 RESID 50 (T): N 119.289 119.289 114.812 4.477 RESID 50 (T): HA 4.541 4.541 4.569 -0.028 RESID 50 (T): CA 62.137 62.137 62.729 -0.592 RESID 50 (T): CB 67.100 67.100 69.918 -2.818 RESID 50 (T): H 9.049 9.049 8.438 0.611 RESID 51 (D): N 118.825 118.825 120.623 -1.798 RESID 51 (D): HA 4.586 4.586 4.805 -0.219 RESID 51 (D): CA 54.690 54.690 54.558 0.132 RESID 51 (D): CB 39.658 39.658 43.385 -3.727 RESID 51 (D): H 8.251 8.251 8.097 0.154 RESID 52 (I): N 118.411 118.411 120.970 -2.559 RESID 52 (I): HA 3.925 3.925 4.380 -0.455 RESID 52 (I): CA 61.681 61.681 60.657 1.024 RESID 52 (I): CB 38.896 38.896 38.305 0.591 RESID 52 (I): H 7.169 7.169 7.963 -0.794 RESID 53 (L): N 120.128 120.128 123.009 -2.881 RESID 53 (L): HA 5.021 5.021 5.097 -0.076 RESID 53 (L): CA 53.281 53.281 53.652 -0.371 RESID 53 (L): CB 46.405 46.405 44.297 2.108 RESID 53 (L): H 7.876 7.876 7.906 -0.030 RESID 54 (S): N 122.251 122.251 118.496 3.755 RESID 54 (S): HA 4.959 4.959 4.804 0.155 RESID 54 (S): CA 54.724 54.724 57.847 -3.123 RESID 54 (S): CB 64.417 64.417 66.411 -1.994 RESID 54 (S): H 8.650 8.650 8.771 -0.121 RESID 55 (I): N 123.973 123.973 123.847 0.126 RESID 55 (I): HA 4.901 4.901 4.450 0.451 RESID 55 (I): CA 58.868 58.868 60.508 -1.640 RESID 55 (I): CB 41.418 41.418 40.918 0.500 RESID 55 (I): H 9.082 9.082 8.558 0.524 RESID 56 (S): N 119.539 119.539 123.857 -4.318 RESID 56 (S): HA 4.387 4.387 4.848 -0.462 RESID 56 (S): CA 56.626 56.626 57.506 -0.880 RESID 56 (S): CB 63.106 63.106 64.568 -1.462 RESID 56 (S): H 7.905 7.905 8.735 -0.830 RESID 57 (N): N 124.209 124.209 126.678 -2.469 RESID 57 (N): HA 5.019 5.019 5.028 -0.009 RESID 57 (N): CA 52.469 52.469 53.004 -0.535 RESID 57 (N): CB 40.090 40.090 39.498 0.591 RESID 57 (N): H 8.945 8.945 9.026 -0.081 RESID 58 (A): N 124.300 124.300 122.843 1.457 RESID 58 (A): HA 4.133 4.133 4.488 -0.355 RESID 58 (A): CA 51.287 51.287 52.314 -1.027 RESID 58 (A): CB 18.354 18.354 18.965 -0.611 RESID 58 (A): H 8.150 8.150 8.161 -0.011 RESID 59 (S): N 113.299 113.299 115.466 -2.167 RESID 59 (S): HA 4.698 4.698 4.278 0.420 RESID 59 (S): CA 60.003 60.003 59.861 0.142 RESID 59 (S): CB 62.574 62.574 63.681 -1.107 RESID 59 (S): H 8.377 8.377 8.571 -0.194 RESID 60 (D): N 116.275 116.275 115.688 0.587 RESID 60 (D): HA 4.662 4.662 4.654 0.008 RESID 60 (D): CA 52.759 52.759 54.705 -1.946 RESID 60 (D): CB 39.712 39.712 40.987 -1.275 RESID 60 (D): H 8.311 8.311 8.471 -0.160 RESID 61 (S): N 112.649 112.649 113.890 -1.241 RESID 61 (S): HA 4.630 4.630 4.465 0.165 RESID 61 (S): CA 56.180 56.180 59.254 -3.074 RESID 61 (S): CB 61.843 61.843 63.511 -1.668 RESID 61 (S): H 7.588 7.588 7.904 -0.316 RESID 62 (H): N 119.790 119.790 124.136 -4.346 RESID 62 (H): HA 4.047 4.047 4.804 -0.757 RESID 62 (H): CA 56.919 56.919 57.232 -0.313 RESID 62 (H): CB 27.524 27.524 30.929 -3.405 RESID 62 (H): H 8.030 8.030 7.818 0.212 RESID 63 (G): N 113.301 113.301 108.436 4.865 RESID 63 (G): CA 43.653 43.653 44.480 -0.827 RESID 63 (G): H 8.733 8.733 8.492 0.241 RESID 64 (L): N 120.664 120.664 125.783 -5.119 RESID 64 (L): HA 4.386 4.386 4.705 -0.319 RESID 64 (L): CA 54.893 54.893 53.642 1.251 RESID 64 (L): CB 41.463 41.463 46.136 -4.673 RESID 64 (L): H 7.679 7.679 8.972 -1.293 RESID 65 (A): N 108.347 108.347 123.784 -15.437 RESID 65 (A): HA 5.402 5.402 4.673 0.729 RESID 65 (A): CA 49.267 49.267 50.391 -1.124 RESID 65 (A): CB 21.555 21.555 20.589 0.966 RESID 65 (A): H 9.874 9.874 8.448 1.426 RESID 66 (S): N 115.951 115.951 120.230 -4.279 RESID 66 (S): HA 4.909 4.909 4.875 0.034 RESID 66 (S): CA 56.645 56.645 56.758 -0.113 RESID 66 (S): CB 63.823 63.823 64.434 -0.611 RESID 66 (S): H 8.938 8.938 8.791 0.147 RESID 67 (T): N 113.595 113.595 120.126 -6.531 RESID 67 (T): HA 4.649 4.649 4.862 -0.213 RESID 67 (T): CA 59.216 59.216 60.936 -1.720 RESID 67 (T): CB 69.006 69.006 70.465 -1.459 RESID 67 (T): H 8.258 8.258 8.915 -0.657 RESID 68 (L): N 124.152 124.152 122.928 1.224 RESID 68 (L): HA 4.356 4.356 4.697 -0.341 RESID 68 (L): CA 55.112 55.112 54.739 0.373 RESID 68 (L): CB 42.915 42.915 42.676 0.239 RESID 68 (L): H 8.616 8.616 8.366 0.250 RESID 69 (N): N 115.821 115.821 117.413 -1.592 RESID 69 (N): HA 4.644 4.644 4.833 -0.189 RESID 69 (N): CA 51.456 51.456 52.461 -1.005 RESID 69 (N): CB 42.306 42.306 39.561 2.745 RESID 69 (N): H 7.965 7.965 7.839 0.126 RESID 70 (Q): N 114.564 114.564 117.693 -3.129 RESID 70 (Q): HA 3.925 3.925 4.532 -0.607 RESID 70 (Q): CA 55.237 55.237 55.218 0.019 RESID 70 (Q): CB 29.006 29.006 28.878 0.129 RESID 70 (Q): H 8.287 8.287 8.653 -0.366 RESID 71 (G): N 108.006 108.006 108.883 -0.877 RESID 71 (G): CA 43.686 43.686 45.602 -1.917 RESID 71 (G): H 8.520 8.520 8.139 0.381 RESID 72 (N): N 117.784 117.784 119.539 -1.755 RESID 72 (N): HA 5.473 5.473 4.863 0.610 RESID 72 (N): CA 51.691 51.691 52.070 -0.379 RESID 72 (N): CB 39.896 39.896 41.062 -1.166 RESID 72 (N): H 8.420 8.420 8.283 0.137 RESID 73 (V): N 115.849 115.849 117.070 -1.221 RESID 73 (V): HA 4.531 4.531 4.314 0.217 RESID 73 (V): CA 58.975 58.975 59.609 -0.634 RESID 73 (V): CB 35.179 35.179 34.969 0.210 RESID 73 (V): H 8.990 8.990 8.185 0.805 RESID 74 (K): N 123.196 123.196 122.250 0.946 RESID 74 (K): HA 5.156 5.156 4.769 0.387 RESID 74 (K): CA 53.881 53.881 54.667 -0.786 RESID 74 (K): CB 33.597 33.597 35.144 -1.547 RESID 74 (K): H 8.716 8.716 8.548 0.168 RESID 75 (V): N 129.522 129.522 127.038 2.484 RESID 75 (V): HA 4.542 4.542 5.150 -0.608 RESID 75 (V): CA 60.816 60.816 61.440 -0.624 RESID 75 (V): CB 32.483 32.483 33.409 -0.926 RESID 75 (V): H 8.975 8.975 9.366 -0.391 RESID 76 (T): N 120.548 120.548 121.893 -1.345 RESID 76 (T): HA 5.066 5.066 4.782 0.284 RESID 76 (T): CA 59.783 59.783 61.190 -1.407 RESID 76 (T): CB 70.733 70.733 70.269 0.464 RESID 76 (T): H 8.650 8.650 9.062 -0.412 RESID 77 (A): N 126.454 126.454 128.993 -2.539 RESID 77 (A): HA 4.380 4.380 5.154 -0.774 RESID 77 (A): CA 48.430 48.430 49.648 -1.218 RESID 77 (A): CB 20.544 20.544 22.171 -1.627 RESID 77 (A): H 8.674 8.674 8.167 0.507 RESID 78 (S): N 113.568 113.568 114.182 -0.614 RESID 78 (S): HA 5.376 5.376 4.630 0.746 RESID 78 (S): CA 56.077 56.077 57.867 -1.790 RESID 78 (S): CB 65.730 65.730 65.899 -0.169 RESID 78 (S): H 8.117 8.117 7.914 0.203 RESID 79 (I): N 121.071 121.071 124.439 -3.368 RESID 79 (I): HA 4.141 4.141 4.394 -0.253 RESID 79 (I): CA 61.124 61.124 60.260 0.864 RESID 79 (I): CB 38.809 38.809 40.187 -1.378 RESID 79 (I): H 8.446 8.446 7.648 0.798 RESID 80 (G): N 117.157 117.157 117.113 0.044 RESID 80 (G): CA 46.006 46.006 46.520 -0.514 RESID 80 (G): H 8.899 8.899 8.877 0.022 RESID 81 (G): N 110.715 110.715 110.161 0.554 RESID 81 (G): CA 44.378 44.378 44.834 -0.456 RESID 81 (G): H 8.742 8.742 8.069 0.673 RESID 82 (I): N 124.113 124.113 122.621 1.492 RESID 82 (I): HA 4.200 4.200 4.113 0.087 RESID 82 (I): CA 59.033 59.033 60.193 -1.160 RESID 82 (I): CB 36.777 36.777 38.275 -1.498 RESID 82 (I): H 8.188 8.188 8.041 0.147 RESID 83 (Q): N 122.455 122.455 123.196 -0.741 RESID 83 (Q): HA 5.395 5.395 4.921 0.474 RESID 83 (Q): CA 53.020 53.020 53.853 -0.833 RESID 83 (Q): CB 32.515 32.515 32.204 0.311 RESID 83 (Q): H 8.423 8.423 8.226 0.197 RESID 84 (G): N 111.437 111.437 107.782 3.655 RESID 84 (G): H 8.931 8.931 8.484 0.447 RESID 85 (S): N 113.878 113.878 115.328 -1.450 RESID 85 (S): HA 5.841 5.841 5.143 0.698 RESID 85 (S): CA 56.264 56.264 57.005 -0.741 RESID 85 (S): CB 66.946 66.946 65.564 1.382 RESID 85 (S): H 8.710 8.710 8.273 0.437 RESID 86 (T): N 115.389 115.389 117.504 -2.115 RESID 86 (T): HA 4.772 4.772 4.722 0.050 RESID 86 (T): CA 60.313 60.313 61.871 -1.558 RESID 86 (T): CB 69.852 69.852 71.767 -1.915 RESID 86 (T): H 8.854 8.854 8.491 0.363 RESID 87 (D): N 124.623 124.623 123.675 0.948 RESID 87 (D): HA 5.436 5.436 5.252 0.184 RESID 87 (D): CA 53.796 53.796 53.042 0.754 RESID 87 (D): CB 42.010 42.010 43.457 -1.447 RESID 87 (D): H 7.953 7.953 8.656 -0.703 RESID 88 (F): N 123.574 123.574 122.365 1.209 RESID 88 (F): HA 4.931 4.931 5.856 -0.925 RESID 88 (F): CA 56.968 56.968 54.663 2.305 RESID 88 (F): CB 42.884 42.884 42.483 0.401 RESID 88 (F): H 9.094 9.094 8.255 0.839 RESID 89 (K): N 126.965 126.965 125.005 1.960 RESID 89 (K): HA 5.038 5.038 4.697 0.341 RESID 89 (K): CA 53.889 53.889 54.948 -1.059 RESID 89 (K): CB 34.669 34.669 34.730 -0.061 RESID 89 (K): H 7.269 7.269 8.335 -1.066 RESID 90 (V): N 126.148 126.148 129.987 -3.839 RESID 90 (V): HA 5.011 5.011 5.145 -0.134 RESID 90 (V): CA 59.547 59.547 61.632 -2.085 RESID 90 (V): CB 30.948 30.948 32.161 -1.213 RESID 90 (V): H 9.086 9.086 8.391 0.695 RESID 91 (T): N 120.505 120.505 122.054 -1.549 RESID 91 (T): HA 4.568 4.568 4.675 -0.107 RESID 91 (T): CA 59.348 59.348 60.372 -1.024 RESID 91 (T): CB 68.970 68.970 70.570 -1.600 RESID 91 (T): H 8.757 8.757 8.685 0.072 N HA C CA CB H RESID 3 (A): 1.568 0.203 ----- -1.017 -0.035 0.471 RESID 4 (A): 2.402 0.162 ----- -1.081 -1.482 0.063 RESID 5 (L): 0.918 -1.233 ----- -1.866 -0.860 -0.262 RESID 6 (V): 1.417 -0.250 ----- -0.026 -0.835 0.410 RESID 7 (S): -1.576 -0.447 ----- -0.731 -1.965 -0.187 RESID 8 (I): 3.012 -0.422 ----- -0.240 -0.768 0.218 RESID 9 (S): 1.868 0.002 ----- -1.981 0.821 0.393 RESID 10 (V): 5.642 0.007 ----- 1.114 -0.733 0.336 RESID 11 (S): -0.486 ----- ----- ----- 1.304 0.554 RESID 12 (P): ----- -0.067 ----- -1.985 1.751 ----- RESID 13 (T): -1.636 0.170 ----- -1.226 -1.016 0.086 RESID 14 (N): -0.331 -0.707 ----- 0.864 -1.858 -0.182 RESID 15 (S): -3.389 -0.075 ----- -1.692 -0.914 0.994 RESID 16 (T): -2.138 0.020 ----- -2.175 0.219 -0.345 RESID 17 (V): 1.141 -0.237 ----- 0.463 -0.331 -0.959 RESID 18 (A): 1.119 -0.046 ----- -0.707 -0.581 -0.542 RESID 19 (K): -2.708 -0.431 ----- 0.483 -0.706 -0.139 RESID 20 (G): 2.376 ----- ----- -1.267 ----- 0.070 RESID 21 (L): -0.083 0.007 ----- -1.530 -4.574 0.049 RESID 22 (Q): -2.739 -0.156 ----- -0.154 -0.826 0.023 RESID 23 (E): -3.409 0.192 ----- -2.343 0.260 -0.252 RESID 24 (N): 1.450 0.209 ----- -1.132 0.619 0.887 RESID 25 (F): -0.840 0.120 ----- 0.184 -2.756 -0.972 RESID 26 (K): -2.985 0.854 ----- -2.134 -0.475 0.592 RESID 27 (A): -3.796 -0.275 ----- -2.307 -0.794 0.659 RESID 28 (T): ----- 0.215 ----- -1.135 -1.481 0.692 RESID 29 (G): 2.034 ----- ----- 0.569 ----- 0.675 RESID 30 (I): 0.250 0.621 ----- -0.697 -4.818 -0.574 RESID 31 (F): 1.492 0.136 ----- 1.157 -0.503 0.378 RESID 32 (T): -2.871 0.138 ----- -0.956 -0.151 0.535 RESID 33 (D): -1.210 -0.105 ----- -1.292 -1.965 -0.499 RESID 34 (N): -0.944 0.003 ----- -0.395 -0.079 0.382 RESID 35 (S): 0.106 -0.269 ----- 0.395 -0.954 -0.003 RESID 36 (N): -9.595 ----- ----- -2.454 1.782 -0.143 RESID 37 (S): -3.954 -0.005 ----- -0.078 -1.583 -0.174 RESID 38 (D): 1.925 0.276 ----- 1.160 -1.332 0.344 RESID 39 (I): 5.208 1.113 ----- -2.056 1.908 0.534 RESID 40 (T): 8.151 0.156 ----- ----- -0.668 0.475 RESID 41 (D): -4.727 -1.045 ----- -0.778 -2.012 0.009 RESID 42 (Q): -0.580 0.094 ----- -0.338 3.271 0.442 RESID 43 (V): -11.456 0.228 ----- -4.161 -0.264 -1.154 RESID 44 (T): -9.153 -0.233 ----- -1.420 -0.498 1.094 RESID 45 (W): 4.004 0.612 ----- -1.184 -1.187 1.724 RESID 46 (D): 1.242 -0.133 ----- -0.668 -0.654 1.051 RESID 47 (S): -2.417 -0.264 ----- -3.703 -0.711 -0.010 RESID 48 (S): -1.133 -0.103 ----- -0.808 -1.996 -0.323 RESID 49 (N): 5.086 0.158 ----- -0.708 -1.377 -0.442 RESID 50 (T): 4.477 -0.028 ----- -0.592 -2.818 0.611 RESID 51 (D): -1.798 -0.219 ----- 0.132 -3.727 0.154 RESID 52 (I): -2.559 -0.455 ----- 1.024 0.591 -0.794 RESID 53 (L): -2.881 -0.076 ----- -0.371 2.108 -0.030 RESID 54 (S): 3.755 0.155 ----- -3.123 -1.994 -0.121 RESID 55 (I): 0.126 0.451 ----- -1.640 0.500 0.524 RESID 56 (S): -4.318 -0.462 ----- -0.880 -1.462 -0.830 RESID 57 (N): -2.469 -0.009 ----- -0.535 0.591 -0.081 RESID 58 (A): 1.457 -0.355 ----- -1.027 -0.611 -0.011 RESID 59 (S): -2.167 0.420 ----- 0.142 -1.107 -0.194 RESID 60 (D): 0.587 0.008 ----- -1.946 -1.275 -0.160 RESID 61 (S): -1.241 0.165 ----- -3.074 -1.668 -0.316 RESID 62 (H): -4.346 -0.757 ----- -0.313 -3.405 0.212 RESID 63 (G): 4.865 ----- ----- -0.827 ----- 0.241 RESID 64 (L): -5.119 -0.319 ----- 1.251 -4.673 -1.293 RESID 65 (A): -15.437 0.729 ----- -1.124 0.966 1.426 RESID 66 (S): -4.279 0.034 ----- -0.113 -0.611 0.147 RESID 67 (T): -6.531 -0.213 ----- -1.720 -1.459 -0.657 RESID 68 (L): 1.224 -0.341 ----- 0.373 0.239 0.250 RESID 69 (N): -1.592 -0.189 ----- -1.005 2.745 0.126 RESID 70 (Q): -3.129 -0.607 ----- 0.019 0.129 -0.366 RESID 71 (G): -0.877 ----- ----- -1.917 ----- 0.381 RESID 72 (N): -1.755 0.610 ----- -0.379 -1.166 0.137 RESID 73 (V): -1.221 0.217 ----- -0.634 0.210 0.805 RESID 74 (K): 0.946 0.387 ----- -0.786 -1.547 0.168 RESID 75 (V): 2.484 -0.608 ----- -0.624 -0.926 -0.391 RESID 76 (T): -1.345 0.284 ----- -1.407 0.464 -0.412 RESID 77 (A): -2.539 -0.774 ----- -1.218 -1.627 0.507 RESID 78 (S): -0.614 0.746 ----- -1.790 -0.169 0.203 RESID 79 (I): -3.368 -0.253 ----- 0.864 -1.378 0.798 RESID 80 (G): 0.044 ----- ----- -0.514 ----- 0.022 RESID 81 (G): 0.554 ----- ----- -0.456 ----- 0.673 RESID 82 (I): 1.492 0.087 ----- -1.160 -1.498 0.147 RESID 83 (Q): -0.741 0.474 ----- -0.833 0.311 0.197 RESID 84 (G): 3.655 ----- ----- ----- ----- 0.447 RESID 85 (S): -1.450 0.698 ----- -0.741 1.382 0.437 RESID 86 (T): -2.115 0.050 ----- -1.558 -1.915 0.363 RESID 87 (D): 0.948 0.184 ----- 0.754 -1.447 -0.703 RESID 88 (F): 1.209 -0.925 ----- 2.305 0.401 0.839 RESID 89 (K): 1.960 0.341 ----- -1.059 -0.061 -1.066 RESID 90 (V): -3.839 -0.134 ----- -2.085 -1.213 0.695 RESID 91 (T): -1.549 -0.107 ----- -1.024 -1.600 0.072 DATA CS_STAT_INFO N RMS: 3.705 ppm Count: 87 Average Difference: 0.819 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 94 Average Difference: 0.041 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 87 Average Difference: 0.845 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.643 ppm Count: 83 Average Difference: 0.737 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 88 Average Difference: -0.115 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.578 -0.301 RESID 2 (P): CA 61.221 61.221 63.047 -1.826 RESID 2 (P): CB 31.416 31.416 32.851 -1.435 RESID 3 (A): N 123.804 123.804 123.466 0.338 RESID 3 (A): HA 4.206 4.206 4.548 -0.342 RESID 3 (A): CA 51.395 51.395 51.667 -0.272 RESID 3 (A): CB 18.840 18.840 21.061 -2.221 RESID 3 (A): H 8.647 8.647 8.013 0.634 RESID 4 (A): N 124.058 124.058 124.490 -0.432 RESID 4 (A): HA 4.709 4.709 4.650 0.059 RESID 4 (A): CA 50.022 50.022 50.626 -0.604 RESID 4 (A): CB 19.897 19.897 20.929 -1.032 RESID 4 (A): H 8.239 8.239 8.246 -0.007 RESID 5 (L): N 124.018 124.018 122.447 1.571 RESID 5 (L): HA 3.372 3.372 4.564 -1.192 RESID 5 (L): CA 55.008 55.008 56.556 -1.548 RESID 5 (L): CB 41.242 41.242 41.942 -0.700 RESID 5 (L): H 8.560 8.560 8.840 -0.280 RESID 6 (V): N 123.357 123.357 121.882 1.475 RESID 6 (V): HA 4.097 4.097 4.223 -0.126 RESID 6 (V): CA 62.340 62.340 62.434 -0.094 RESID 6 (V): CB 32.948 32.948 33.656 -0.708 RESID 6 (V): H 9.119 9.119 8.205 0.914 RESID 7 (S): N 112.137 112.137 114.303 -2.166 RESID 7 (S): HA 4.445 4.445 4.854 -0.409 RESID 7 (S): CA 56.349 56.349 57.856 -1.507 RESID 7 (S): CB 64.361 64.361 66.665 -2.304 RESID 7 (S): H 7.680 7.680 7.684 -0.004 RESID 8 (I): N 118.674 118.674 115.608 3.066 RESID 8 (I): HA 4.673 4.673 5.204 -0.531 RESID 8 (I): CA 59.146 59.146 59.590 -0.444 RESID 8 (I): CB 41.674 41.674 42.593 -0.919 RESID 8 (I): H 8.354 8.354 8.210 0.144 RESID 9 (S): N 121.319 121.319 120.180 1.139 RESID 9 (S): HA 4.863 4.863 4.957 -0.094 RESID 9 (S): CA 55.381 55.381 57.176 -1.795 RESID 9 (S): CB 64.243 64.243 63.696 0.547 RESID 9 (S): H 9.028 9.028 8.703 0.325 RESID 10 (V): N 127.509 127.509 120.673 6.836 RESID 10 (V): HA 5.050 5.050 5.042 0.008 RESID 10 (V): CA 60.912 60.912 59.708 1.204 RESID 10 (V): CB 33.387 33.387 33.862 -0.475 RESID 10 (V): H 8.911 8.911 8.569 0.342 RESID 11 (S): N 121.860 121.860 121.636 0.224 RESID 11 (S): CB 64.373 64.373 63.181 1.192 RESID 11 (S): H 9.206 9.206 8.752 0.454 RESID 12 (P): HA 4.704 4.704 4.927 -0.223 RESID 12 (P): CA 60.899 60.899 62.928 -2.029 RESID 12 (P): CB 34.089 34.089 32.649 1.440 RESID 13 (T): N 116.137 116.137 118.270 -2.133 RESID 13 (T): HA 4.770 4.770 4.458 0.312 RESID 13 (T): CA 60.153 60.153 61.565 -1.412 RESID 13 (T): CB 69.426 69.426 70.224 -0.798 RESID 13 (T): H 8.679 8.679 8.584 0.095 RESID 14 (N): N 124.457 124.457 125.551 -1.094 RESID 14 (N): HA 4.695 4.695 4.817 -0.122 RESID 14 (N): CA 53.128 53.128 51.936 1.192 RESID 14 (N): CB 36.593 36.593 37.328 -0.735 RESID 14 (N): H 8.710 8.710 8.780 -0.070 RESID 15 (S): N 113.673 113.673 116.570 -2.897 RESID 15 (S): HA 4.648 4.648 4.685 -0.037 RESID 15 (S): CA 55.644 55.644 56.672 -1.028 RESID 15 (S): CB 63.953 63.953 65.194 -1.241 RESID 15 (S): H 9.127 9.127 7.388 1.739 RESID 16 (T): N 113.579 113.579 115.391 -1.812 RESID 16 (T): HA 4.976 4.976 4.720 0.256 RESID 16 (T): CA 58.445 58.445 60.782 -2.337 RESID 16 (T): CB 70.534 70.534 70.339 0.195 RESID 16 (T): H 7.962 7.962 8.215 -0.253 RESID 17 (V): N 121.479 121.479 125.426 -3.947 RESID 17 (V): HA 4.320 4.320 4.491 -0.171 RESID 17 (V): CA 59.937 59.937 59.601 0.336 RESID 17 (V): CB 35.404 35.404 35.498 -0.095 RESID 17 (V): H 7.969 7.969 8.575 -0.606 RESID 18 (A): N 126.014 126.014 128.061 -2.047 RESID 18 (A): HA 4.175 4.175 4.258 -0.083 RESID 18 (A): CA 50.963 50.963 52.150 -1.187 RESID 18 (A): CB 18.922 18.922 19.404 -0.482 RESID 18 (A): H 7.756 7.756 8.245 -0.489 RESID 19 (K): N 119.741 119.741 122.820 -3.079 RESID 19 (K): HA 3.487 3.487 4.095 -0.608 RESID 19 (K): CA 57.772 57.772 56.857 0.915 RESID 19 (K): CB 31.602 31.602 31.818 -0.216 RESID 19 (K): H 7.892 7.892 8.442 -0.550 RESID 20 (G): N 116.709 116.709 113.123 3.586 RESID 20 (G): CA 43.763 43.763 45.583 -1.820 RESID 20 (G): H 8.615 8.615 8.570 0.045 RESID 21 (L): N 123.004 123.004 124.344 -1.340 RESID 21 (L): HA 4.588 4.588 4.585 0.003 RESID 21 (L): CA 53.365 53.365 54.335 -0.970 RESID 21 (L): CB 40.962 40.962 45.911 -4.949 RESID 21 (L): H 8.013 8.013 8.199 -0.186 RESID 22 (Q): N 117.503 117.503 117.458 0.045 RESID 22 (Q): HA 5.128 5.128 5.051 0.077 RESID 22 (Q): CA 53.669 53.669 54.565 -0.896 RESID 22 (Q): CB 30.914 30.914 32.221 -1.307 RESID 22 (Q): H 8.223 8.223 8.278 -0.055 RESID 23 (E): N 118.126 118.126 120.789 -2.663 RESID 23 (E): HA 4.563 4.563 4.489 0.074 RESID 23 (E): CA 52.867 52.867 54.595 -1.728 RESID 23 (E): CB 32.874 32.874 33.912 -1.038 RESID 23 (E): H 8.188 8.188 8.622 -0.434 RESID 24 (N): N 125.841 125.841 120.821 5.020 RESID 24 (N): HA 4.778 4.778 4.684 0.094 RESID 24 (N): CA 52.511 52.511 53.071 -0.560 RESID 24 (N): CB 39.746 39.746 39.629 0.117 RESID 24 (N): H 9.390 9.390 8.340 1.050 RESID 25 (F): N 122.824 122.824 122.211 0.613 RESID 25 (F): HA 4.651 4.651 4.591 0.060 RESID 25 (F): CA 57.123 57.123 56.506 0.617 RESID 25 (F): CB 39.059 39.059 41.954 -2.895 RESID 25 (F): H 8.061 8.061 8.932 -0.871 RESID 26 (K): N 119.114 119.114 122.605 -3.491 RESID 26 (K): HA 5.244 5.244 4.716 0.528 RESID 26 (K): CA 52.976 52.976 55.534 -2.558 RESID 26 (K): CB 34.661 34.661 36.346 -1.685 RESID 26 (K): H 9.255 9.255 8.930 0.325 RESID 27 (A): N 125.583 125.583 128.023 -2.440 RESID 27 (A): HA 5.262 5.262 5.556 -0.294 RESID 27 (A): CA 48.817 48.817 51.110 -2.293 RESID 27 (A): CB 21.160 21.160 22.189 -1.029 RESID 27 (A): H 9.120 9.120 8.567 0.553 RESID 28 (T): HA 4.837 4.837 4.753 0.084 RESID 28 (T): CA 60.566 60.566 60.723 -0.157 RESID 28 (T): CB 69.478 69.478 70.645 -1.167 RESID 28 (T): H 9.062 9.062 8.450 0.612 RESID 29 (G): N 115.789 115.789 113.538 2.251 RESID 29 (G): CA 44.316 44.316 43.661 0.655 RESID 29 (G): H 9.662 9.662 9.066 0.596 RESID 30 (I): N 123.084 123.084 123.175 -0.091 RESID 30 (I): HA 4.778 4.778 4.229 0.549 RESID 30 (I): CA 59.388 59.388 58.365 1.023 RESID 30 (I): CB 36.883 36.883 39.995 -3.112 RESID 30 (I): H 7.914 7.914 8.751 -0.837 RESID 31 (F): N 125.209 125.209 121.268 3.941 RESID 31 (F): HA 5.370 5.370 5.202 0.168 RESID 31 (F): CA 56.487 56.487 55.915 0.572 RESID 31 (F): CB 41.153 41.153 42.483 -1.330 RESID 31 (F): H 8.316 8.316 7.849 0.467 RESID 32 (T): N 113.842 113.842 117.508 -3.666 RESID 32 (T): HA 4.404 4.404 4.229 0.175 RESID 32 (T): CA 64.157 64.157 65.760 -1.603 RESID 32 (T): CB 68.540 68.540 69.011 -0.471 RESID 32 (T): H 9.335 9.335 8.866 0.469 RESID 33 (D): N 118.799 118.799 120.071 -1.272 RESID 33 (D): HA 4.621 4.621 4.661 -0.040 RESID 33 (D): CA 51.963 51.963 53.402 -1.439 RESID 33 (D): CB 38.494 38.494 40.153 -1.659 RESID 33 (D): H 7.689 7.689 8.432 -0.743 RESID 34 (N): N 112.993 112.993 115.195 -2.202 RESID 34 (N): HA 4.348 4.348 4.437 -0.089 RESID 34 (N): CA 54.346 54.346 54.734 -0.388 RESID 34 (N): CB 36.490 36.490 36.260 0.230 RESID 34 (N): H 8.370 8.370 7.968 0.402 RESID 35 (S): N 115.543 115.543 115.022 0.521 RESID 35 (S): HA 4.413 4.413 4.636 -0.223 RESID 35 (S): CA 57.882 57.882 57.352 0.530 RESID 35 (S): CB 63.770 63.770 64.276 -0.506 RESID 35 (S): H 7.990 7.990 7.933 0.057 RESID 36 (N): N 116.051 116.051 125.717 -9.666 RESID 36 (N): CA 50.674 50.674 53.080 -2.406 RESID 36 (N): CB 41.799 41.799 39.905 1.894 RESID 36 (N): H 8.518 8.518 8.808 -0.290 RESID 37 (S): N 113.191 113.191 118.299 -5.108 RESID 37 (S): HA 4.715 4.715 4.800 -0.085 RESID 37 (S): CA 56.801 56.801 57.095 -0.294 RESID 37 (S): CB 64.872 64.872 66.136 -1.264 RESID 37 (S): H 8.667 8.667 8.948 -0.281 RESID 38 (D): N 123.961 123.961 121.189 2.772 RESID 38 (D): HA 4.987 4.987 4.683 0.304 RESID 38 (D): CA 54.201 54.201 53.389 0.812 RESID 38 (D): CB 39.929 39.929 40.942 -1.013 RESID 38 (D): H 8.848 8.848 8.540 0.308 RESID 39 (I): N 121.217 121.217 116.397 4.820 RESID 39 (I): HA 4.871 4.871 3.768 1.103 RESID 39 (I): CA 59.707 59.707 61.831 -2.124 RESID 39 (I): CB 37.086 37.086 34.907 2.179 RESID 39 (I): H 8.815 8.815 8.365 0.450 RESID 40 (T): N 122.868 122.868 116.474 6.394 RESID 40 (T): HA 4.288 4.288 4.041 0.247 RESID 40 (T): CB 68.527 68.527 68.977 -0.450 RESID 40 (T): H 8.679 8.679 8.354 0.325 RESID 41 (D): N 114.082 114.082 118.988 -4.906 RESID 41 (D): HA 3.698 3.698 4.886 -1.188 RESID 41 (D): CA 53.478 53.478 53.763 -0.285 RESID 41 (D): CB 38.718 38.718 40.591 -1.873 RESID 41 (D): H 8.539 8.539 8.425 0.114 RESID 42 (Q): N 117.086 117.086 116.718 0.368 RESID 42 (Q): HA 4.151 4.151 4.060 0.091 RESID 42 (Q): CA 55.536 55.536 56.214 -0.678 RESID 42 (Q): CB 30.216 30.216 27.049 3.167 RESID 42 (Q): H 7.718 7.718 7.567 0.151 RESID 43 (V): N 109.916 109.916 122.429 -12.513 RESID 43 (V): HA 4.089 4.089 3.933 0.156 RESID 43 (V): CA 58.840 58.840 63.548 -4.708 RESID 43 (V): CB 31.273 31.273 31.913 -0.640 RESID 43 (V): H 6.902 6.902 8.196 -1.294 RESID 44 (T): N 116.273 116.273 123.442 -7.169 RESID 44 (T): HA 4.315 4.315 4.698 -0.383 RESID 44 (T): CA 61.651 61.651 61.153 0.499 RESID 44 (T): CB 68.890 68.890 70.119 -1.229 RESID 44 (T): H 8.787 8.787 7.958 0.829 RESID 45 (W): N 132.098 132.098 127.231 4.867 RESID 45 (W): HA 5.245 5.245 5.068 0.177 RESID 45 (W): CA 55.387 55.387 56.143 -0.756 RESID 45 (W): CB 30.077 30.077 32.158 -2.081 RESID 45 (W): H 10.351 10.351 8.704 1.647 RESID 46 (D): N 121.897 121.897 119.653 2.244 RESID 46 (D): HA 4.857 4.857 5.073 -0.216 RESID 46 (D): CA 52.797 52.797 53.668 -0.871 RESID 46 (D): CB 45.075 45.075 45.590 -0.515 RESID 46 (D): H 9.471 9.471 8.879 0.592 RESID 47 (S): N 113.803 113.803 116.473 -2.670 RESID 47 (S): HA 5.043 5.043 5.277 -0.234 RESID 47 (S): CA 53.059 53.059 56.373 -3.313 RESID 47 (S): CB 64.880 64.880 65.033 -0.153 RESID 47 (S): H 8.502 8.502 8.479 0.023 RESID 48 (S): N 119.614 119.614 119.627 -0.013 RESID 48 (S): HA 4.264 4.264 4.304 -0.040 RESID 48 (S): CA 59.404 59.404 59.415 -0.011 RESID 48 (S): CB 62.026 62.026 63.336 -1.310 RESID 48 (S): H 8.517 8.517 8.568 -0.051 RESID 49 (N): N 118.259 118.259 117.841 0.418 RESID 49 (N): HA 4.898 4.898 4.559 0.339 RESID 49 (N): CA 52.841 52.841 53.541 -0.700 RESID 49 (N): CB 37.720 37.720 38.316 -0.596 RESID 49 (N): H 7.816 7.816 7.801 0.015 RESID 50 (T): N 119.289 119.289 119.180 0.109 RESID 50 (T): HA 4.541 4.541 4.308 0.233 RESID 50 (T): CA 62.137 62.137 63.802 -1.665 RESID 50 (T): CB 67.100 67.100 69.311 -2.211 RESID 50 (T): H 9.049 9.049 8.249 0.800 RESID 51 (D): N 118.825 118.825 119.385 -0.560 RESID 51 (D): HA 4.586 4.586 4.768 -0.182 RESID 51 (D): CA 54.690 54.690 53.858 0.832 RESID 51 (D): CB 39.658 39.658 44.031 -4.373 RESID 51 (D): H 8.251 8.251 8.164 0.087 RESID 52 (I): N 118.411 118.411 119.499 -1.088 RESID 52 (I): HA 3.925 3.925 4.266 -0.341 RESID 52 (I): CA 61.681 61.681 61.190 0.491 RESID 52 (I): CB 38.896 38.896 39.568 -0.672 RESID 52 (I): H 7.169 7.169 7.651 -0.482 RESID 53 (L): N 120.128 120.128 124.279 -4.151 RESID 53 (L): HA 5.021 5.021 4.920 0.101 RESID 53 (L): CA 53.281 53.281 53.275 0.006 RESID 53 (L): CB 46.405 46.405 44.855 1.550 RESID 53 (L): H 7.876 7.876 8.110 -0.234 RESID 54 (S): N 122.251 122.251 117.144 5.107 RESID 54 (S): HA 4.959 4.959 4.887 0.072 RESID 54 (S): CA 54.724 54.724 57.639 -2.914 RESID 54 (S): CB 64.417 64.417 65.789 -1.372 RESID 54 (S): H 8.650 8.650 8.700 -0.050 RESID 55 (I): N 123.973 123.973 121.127 2.846 RESID 55 (I): HA 4.901 4.901 4.475 0.426 RESID 55 (I): CA 58.868 58.868 60.096 -1.228 RESID 55 (I): CB 41.418 41.418 40.769 0.649 RESID 55 (I): H 9.082 9.082 8.243 0.839 RESID 56 (S): N 119.539 119.539 122.418 -2.879 RESID 56 (S): HA 4.387 4.387 4.867 -0.480 RESID 56 (S): CA 56.626 56.626 57.325 -0.699 RESID 56 (S): CB 63.106 63.106 64.544 -1.438 RESID 56 (S): H 7.905 7.905 8.241 -0.336 RESID 57 (N): N 124.209 124.209 124.525 -0.316 RESID 57 (N): HA 5.019 5.019 4.990 0.029 RESID 57 (N): CA 52.469 52.469 54.270 -1.800 RESID 57 (N): CB 40.090 40.090 40.163 -0.073 RESID 57 (N): H 8.945 8.945 8.903 0.042 RESID 58 (A): N 124.300 124.300 122.465 1.835 RESID 58 (A): HA 4.133 4.133 4.458 -0.325 RESID 58 (A): CA 51.287 51.287 52.762 -1.475 RESID 58 (A): CB 18.354 18.354 18.324 0.030 RESID 58 (A): H 8.150 8.150 8.230 -0.080 RESID 59 (S): N 113.299 113.299 113.233 0.066 RESID 59 (S): HA 4.698 4.698 4.202 0.496 RESID 59 (S): CA 60.003 60.003 60.513 -0.510 RESID 59 (S): CB 62.574 62.574 63.249 -0.675 RESID 59 (S): H 8.377 8.377 8.172 0.205 RESID 60 (D): N 116.275 116.275 115.081 1.194 RESID 60 (D): HA 4.662 4.662 4.555 0.107 RESID 60 (D): CA 52.759 52.759 54.646 -1.887 RESID 60 (D): CB 39.712 39.712 41.333 -1.621 RESID 60 (D): H 8.311 8.311 7.782 0.529 RESID 61 (S): N 112.649 112.649 113.455 -0.806 RESID 61 (S): HA 4.630 4.630 4.314 0.316 RESID 61 (S): CA 56.180 56.180 58.566 -2.386 RESID 61 (S): CB 61.843 61.843 63.702 -1.859 RESID 61 (S): H 7.588 7.588 7.786 -0.198 RESID 62 (H): N 119.790 119.790 121.412 -1.622 RESID 62 (H): HA 4.047 4.047 4.484 -0.437 RESID 62 (H): CA 56.919 56.919 56.258 0.661 RESID 62 (H): CB 27.524 27.524 29.937 -2.413 RESID 62 (H): H 8.030 8.030 7.656 0.374 RESID 63 (G): N 113.301 113.301 108.196 5.105 RESID 63 (G): CA 43.653 43.653 44.478 -0.825 RESID 63 (G): H 8.733 8.733 8.561 0.172 RESID 64 (L): N 120.664 120.664 125.530 -4.866 RESID 64 (L): HA 4.386 4.386 5.216 -0.830 RESID 64 (L): CA 54.893 54.893 52.990 1.903 RESID 64 (L): CB 41.463 41.463 46.723 -5.260 RESID 64 (L): H 7.679 7.679 7.855 -0.176 RESID 65 (A): N 108.347 108.347 122.496 -14.149 RESID 65 (A): HA 5.402 5.402 4.663 0.739 RESID 65 (A): CA 49.267 49.267 51.156 -1.889 RESID 65 (A): CB 21.555 21.555 21.939 -0.384 RESID 65 (A): H 9.874 9.874 8.592 1.282 RESID 66 (S): N 115.951 115.951 119.832 -3.881 RESID 66 (S): HA 4.909 4.909 5.305 -0.396 RESID 66 (S): CA 56.645 56.645 56.085 0.560 RESID 66 (S): CB 63.823 63.823 64.419 -0.596 RESID 66 (S): H 8.938 8.938 8.699 0.239 RESID 67 (T): N 113.595 113.595 123.523 -9.928 RESID 67 (T): HA 4.649 4.649 4.883 -0.234 RESID 67 (T): CA 59.216 59.216 61.697 -2.481 RESID 67 (T): CB 69.006 69.006 70.302 -1.296 RESID 67 (T): H 8.258 8.258 8.446 -0.188 RESID 68 (L): N 124.152 124.152 124.467 -0.315 RESID 68 (L): HA 4.356 4.356 4.687 -0.331 RESID 68 (L): CA 55.112 55.112 54.990 0.122 RESID 68 (L): CB 42.915 42.915 42.450 0.465 RESID 68 (L): H 8.616 8.616 8.018 0.598 RESID 69 (N): N 115.821 115.821 115.793 0.028 RESID 69 (N): HA 4.644 4.644 4.932 -0.288 RESID 69 (N): CA 51.456 51.456 51.471 -0.015 RESID 69 (N): CB 42.306 42.306 40.923 1.383 RESID 69 (N): H 7.965 7.965 7.716 0.249 RESID 70 (Q): N 114.564 114.564 116.758 -2.194 RESID 70 (Q): HA 3.925 3.925 4.705 -0.780 RESID 70 (Q): CA 55.237 55.237 54.982 0.255 RESID 70 (Q): CB 29.006 29.006 28.911 0.095 RESID 70 (Q): H 8.287 8.287 8.573 -0.286 RESID 71 (G): N 108.006 108.006 109.369 -1.363 RESID 71 (G): CA 43.686 43.686 45.270 -1.584 RESID 71 (G): H 8.520 8.520 8.104 0.416 RESID 72 (N): N 117.784 117.784 118.532 -0.748 RESID 72 (N): HA 5.473 5.473 5.170 0.303 RESID 72 (N): CA 51.691 51.691 52.391 -0.700 RESID 72 (N): CB 39.896 39.896 40.755 -0.859 RESID 72 (N): H 8.420 8.420 8.358 0.062 RESID 73 (V): N 115.849 115.849 116.438 -0.589 RESID 73 (V): HA 4.531 4.531 4.623 -0.092 RESID 73 (V): CA 58.975 58.975 59.473 -0.498 RESID 73 (V): CB 35.179 35.179 35.590 -0.411 RESID 73 (V): H 8.990 8.990 9.044 -0.054 RESID 74 (K): N 123.196 123.196 124.078 -0.882 RESID 74 (K): HA 5.156 5.156 4.650 0.506 RESID 74 (K): CA 53.881 53.881 54.685 -0.804 RESID 74 (K): CB 33.597 33.597 33.229 0.368 RESID 74 (K): H 8.716 8.716 8.630 0.086 RESID 75 (V): N 129.522 129.522 129.907 -0.385 RESID 75 (V): HA 4.542 4.542 4.822 -0.280 RESID 75 (V): CA 60.816 60.816 62.208 -1.392 RESID 75 (V): CB 32.483 32.483 31.975 0.508 RESID 75 (V): H 8.975 8.975 8.443 0.532 RESID 76 (T): N 120.548 120.548 122.979 -2.431 RESID 76 (T): HA 5.066 5.066 4.666 0.400 RESID 76 (T): CA 59.783 59.783 60.576 -0.793 RESID 76 (T): CB 70.733 70.733 71.326 -0.593 RESID 76 (T): H 8.650 8.650 9.223 -0.573 RESID 77 (A): N 126.454 126.454 126.412 0.042 RESID 77 (A): HA 4.380 4.380 5.127 -0.747 RESID 77 (A): CA 48.430 48.430 50.007 -1.577 RESID 77 (A): CB 20.544 20.544 21.958 -1.414 RESID 77 (A): H 8.674 8.674 8.027 0.647 RESID 78 (S): N 113.568 113.568 113.915 -0.347 RESID 78 (S): HA 5.376 5.376 4.674 0.702 RESID 78 (S): CA 56.077 56.077 57.959 -1.882 RESID 78 (S): CB 65.730 65.730 66.064 -0.334 RESID 78 (S): H 8.117 8.117 8.077 0.040 RESID 79 (I): N 121.071 121.071 124.237 -3.166 RESID 79 (I): HA 4.141 4.141 4.425 -0.284 RESID 79 (I): CA 61.124 61.124 59.344 1.780 RESID 79 (I): CB 38.809 38.809 41.324 -2.515 RESID 79 (I): H 8.446 8.446 7.668 0.778 RESID 80 (G): N 117.157 117.157 114.378 2.779 RESID 80 (G): CA 46.006 46.006 46.686 -0.680 RESID 80 (G): H 8.899 8.899 8.592 0.307 RESID 81 (G): N 110.715 110.715 110.949 -0.234 RESID 81 (G): CA 44.378 44.378 45.255 -0.877 RESID 81 (G): H 8.742 8.742 8.112 0.630 RESID 82 (I): N 124.113 124.113 122.047 2.066 RESID 82 (I): HA 4.200 4.200 4.272 -0.072 RESID 82 (I): CA 59.033 59.033 59.472 -0.439 RESID 82 (I): CB 36.777 36.777 38.631 -1.854 RESID 82 (I): H 8.188 8.188 7.829 0.359 RESID 83 (Q): N 122.455 122.455 121.585 0.870 RESID 83 (Q): HA 5.395 5.395 4.412 0.983 RESID 83 (Q): CA 53.020 53.020 54.166 -1.146 RESID 83 (Q): CB 32.515 32.515 32.140 0.375 RESID 83 (Q): H 8.423 8.423 8.195 0.228 RESID 84 (G): N 111.437 111.437 107.251 4.186 RESID 84 (G): H 8.931 8.931 8.200 0.731 RESID 85 (S): N 113.878 113.878 114.426 -0.548 RESID 85 (S): HA 5.841 5.841 5.098 0.743 RESID 85 (S): CA 56.264 56.264 57.255 -0.991 RESID 85 (S): CB 66.946 66.946 66.974 -0.028 RESID 85 (S): H 8.710 8.710 8.236 0.474 RESID 86 (T): N 115.389 115.389 115.886 -0.497 RESID 86 (T): HA 4.772 4.772 4.596 0.176 RESID 86 (T): CA 60.313 60.313 61.641 -1.328 RESID 86 (T): CB 69.852 69.852 71.670 -1.818 RESID 86 (T): H 8.854 8.854 8.843 0.011 RESID 87 (D): N 124.623 124.623 122.031 2.592 RESID 87 (D): HA 5.436 5.436 4.961 0.475 RESID 87 (D): CA 53.796 53.796 53.154 0.642 RESID 87 (D): CB 42.010 42.010 42.968 -0.958 RESID 87 (D): H 7.953 7.953 8.303 -0.350 RESID 88 (F): N 123.574 123.574 124.578 -1.004 RESID 88 (F): HA 4.931 4.931 5.610 -0.679 RESID 88 (F): CA 56.968 56.968 56.359 0.609 RESID 88 (F): CB 42.884 42.884 43.897 -1.013 RESID 88 (F): H 9.094 9.094 8.530 0.564 RESID 89 (K): N 126.965 126.965 123.572 3.393 RESID 89 (K): HA 5.038 5.038 4.968 0.070 RESID 89 (K): CA 53.889 53.889 55.386 -1.497 RESID 89 (K): CB 34.669 34.669 35.069 -0.400 RESID 89 (K): H 7.269 7.269 8.318 -1.049 RESID 90 (V): N 126.148 126.148 127.982 -1.834 RESID 90 (V): HA 5.011 5.011 5.065 -0.054 RESID 90 (V): CA 59.547 59.547 61.568 -2.021 RESID 90 (V): CB 30.948 30.948 32.321 -1.373 RESID 90 (V): H 9.086 9.086 8.662 0.424 RESID 91 (T): N 120.505 120.505 122.346 -1.841 RESID 91 (T): HA 4.568 4.568 4.667 -0.099 RESID 91 (T): CA 59.348 59.348 60.366 -1.018 RESID 91 (T): CB 68.970 68.970 70.595 -1.625 RESID 91 (T): H 8.757 8.757 8.281 0.476 N HA C CA CB H RESID 3 (A): 0.338 -0.342 ----- -0.272 -2.221 0.634 RESID 4 (A): -0.432 0.059 ----- -0.604 -1.032 -0.007 RESID 5 (L): 1.571 -1.192 ----- -1.548 -0.700 -0.280 RESID 6 (V): 1.475 -0.126 ----- -0.094 -0.708 0.914 RESID 7 (S): -2.166 -0.409 ----- -1.507 -2.304 -0.004 RESID 8 (I): 3.066 -0.531 ----- -0.444 -0.919 0.144 RESID 9 (S): 1.139 -0.094 ----- -1.795 0.547 0.325 RESID 10 (V): 6.836 0.008 ----- 1.204 -0.475 0.342 RESID 11 (S): 0.224 ----- ----- ----- 1.192 0.454 RESID 12 (P): ----- -0.223 ----- -2.029 1.440 ----- RESID 13 (T): -2.133 0.312 ----- -1.412 -0.798 0.095 RESID 14 (N): -1.094 -0.122 ----- 1.192 -0.735 -0.070 RESID 15 (S): -2.897 -0.037 ----- -1.028 -1.241 1.739 RESID 16 (T): -1.812 0.256 ----- -2.337 0.195 -0.253 RESID 17 (V): -3.947 -0.171 ----- 0.336 -0.095 -0.606 RESID 18 (A): -2.047 -0.083 ----- -1.187 -0.482 -0.489 RESID 19 (K): -3.079 -0.608 ----- 0.915 -0.216 -0.550 RESID 20 (G): 3.586 ----- ----- -1.820 ----- 0.045 RESID 21 (L): -1.340 0.003 ----- -0.970 -4.949 -0.186 RESID 22 (Q): 0.045 0.077 ----- -0.896 -1.307 -0.055 RESID 23 (E): -2.663 0.074 ----- -1.728 -1.038 -0.434 RESID 24 (N): 5.020 0.094 ----- -0.560 0.117 1.050 RESID 25 (F): 0.613 0.060 ----- 0.617 -2.895 -0.871 RESID 26 (K): -3.491 0.528 ----- -2.558 -1.685 0.325 RESID 27 (A): -2.440 -0.294 ----- -2.293 -1.029 0.553 RESID 28 (T): ----- 0.084 ----- -0.157 -1.167 0.612 RESID 29 (G): 2.251 ----- ----- 0.655 ----- 0.596 RESID 30 (I): -0.091 0.549 ----- 1.023 -3.112 -0.837 RESID 31 (F): 3.941 0.168 ----- 0.572 -1.330 0.467 RESID 32 (T): -3.666 0.175 ----- -1.603 -0.471 0.469 RESID 33 (D): -1.272 -0.040 ----- -1.439 -1.659 -0.743 RESID 34 (N): -2.202 -0.089 ----- -0.388 0.230 0.402 RESID 35 (S): 0.521 -0.223 ----- 0.530 -0.506 0.057 RESID 36 (N): -9.666 ----- ----- -2.406 1.894 -0.290 RESID 37 (S): -5.108 -0.085 ----- -0.294 -1.264 -0.281 RESID 38 (D): 2.772 0.304 ----- 0.812 -1.013 0.308 RESID 39 (I): 4.820 1.103 ----- -2.124 2.179 0.450 RESID 40 (T): 6.394 0.247 ----- ----- -0.450 0.325 RESID 41 (D): -4.906 -1.188 ----- -0.285 -1.873 0.114 RESID 42 (Q): 0.368 0.091 ----- -0.678 3.167 0.151 RESID 43 (V): -12.513 0.156 ----- -4.708 -0.640 -1.294 RESID 44 (T): -7.169 -0.383 ----- 0.499 -1.229 0.829 RESID 45 (W): 4.867 0.177 ----- -0.756 -2.081 1.647 RESID 46 (D): 2.244 -0.216 ----- -0.871 -0.515 0.592 RESID 47 (S): -2.670 -0.234 ----- -3.313 -0.153 0.023 RESID 48 (S): -0.013 -0.040 ----- -0.011 -1.310 -0.051 RESID 49 (N): 0.418 0.339 ----- -0.700 -0.596 0.015 RESID 50 (T): 0.109 0.233 ----- -1.665 -2.211 0.800 RESID 51 (D): -0.560 -0.182 ----- 0.832 -4.373 0.087 RESID 52 (I): -1.088 -0.341 ----- 0.491 -0.672 -0.482 RESID 53 (L): -4.151 0.101 ----- 0.006 1.550 -0.234 RESID 54 (S): 5.107 0.072 ----- -2.914 -1.372 -0.050 RESID 55 (I): 2.846 0.426 ----- -1.228 0.649 0.839 RESID 56 (S): -2.879 -0.480 ----- -0.699 -1.438 -0.336 RESID 57 (N): -0.316 0.029 ----- -1.800 -0.073 0.042 RESID 58 (A): 1.835 -0.325 ----- -1.475 0.030 -0.080 RESID 59 (S): 0.066 0.496 ----- -0.510 -0.675 0.205 RESID 60 (D): 1.194 0.107 ----- -1.887 -1.621 0.529 RESID 61 (S): -0.806 0.316 ----- -2.386 -1.859 -0.198 RESID 62 (H): -1.622 -0.437 ----- 0.661 -2.413 0.374 RESID 63 (G): 5.105 ----- ----- -0.825 ----- 0.172 RESID 64 (L): -4.866 -0.830 ----- 1.903 -5.260 -0.176 RESID 65 (A): -14.149 0.739 ----- -1.889 -0.384 1.282 RESID 66 (S): -3.881 -0.396 ----- 0.560 -0.596 0.239 RESID 67 (T): -9.928 -0.234 ----- -2.481 -1.296 -0.188 RESID 68 (L): -0.315 -0.331 ----- 0.122 0.465 0.598 RESID 69 (N): 0.028 -0.288 ----- -0.015 1.383 0.249 RESID 70 (Q): -2.194 -0.780 ----- 0.255 0.095 -0.286 RESID 71 (G): -1.363 ----- ----- -1.584 ----- 0.416 RESID 72 (N): -0.748 0.303 ----- -0.700 -0.859 0.062 RESID 73 (V): -0.589 -0.092 ----- -0.498 -0.411 -0.054 RESID 74 (K): -0.882 0.506 ----- -0.804 0.368 0.086 RESID 75 (V): -0.385 -0.280 ----- -1.392 0.508 0.532 RESID 76 (T): -2.431 0.400 ----- -0.793 -0.593 -0.573 RESID 77 (A): 0.042 -0.747 ----- -1.577 -1.414 0.647 RESID 78 (S): -0.347 0.702 ----- -1.882 -0.334 0.040 RESID 79 (I): -3.166 -0.284 ----- 1.780 -2.515 0.778 RESID 80 (G): 2.779 ----- ----- -0.680 ----- 0.307 RESID 81 (G): -0.234 ----- ----- -0.877 ----- 0.630 RESID 82 (I): 2.066 -0.072 ----- -0.439 -1.854 0.359 RESID 83 (Q): 0.870 0.983 ----- -1.146 0.375 0.228 RESID 84 (G): 4.186 ----- ----- ----- ----- 0.731 RESID 85 (S): -0.548 0.743 ----- -0.991 -0.028 0.474 RESID 86 (T): -0.497 0.176 ----- -1.328 -1.818 0.011 RESID 87 (D): 2.592 0.475 ----- 0.642 -0.958 -0.350 RESID 88 (F): -1.004 -0.679 ----- 0.609 -1.013 0.564 RESID 89 (K): 3.393 0.070 ----- -1.497 -0.400 -1.049 RESID 90 (V): -1.834 -0.054 ----- -2.021 -1.373 0.424 RESID 91 (T): -1.841 -0.099 ----- -1.018 -1.625 0.476 DATA CS_STAT_INFO N RMS: 3.705 ppm Count: 87 Average Difference: 0.652 +/- 3.668 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 94 Average Difference: 0.047 +/- 0.448 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 87 Average Difference: 0.798 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 83 Average Difference: 0.828 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 88 Average Difference: -0.165 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.638 -0.361 RESID 2 (P): CA 61.221 61.221 62.683 -1.462 RESID 2 (P): CB 31.416 31.416 32.802 -1.386 RESID 3 (A): N 123.804 123.804 124.283 -0.479 RESID 3 (A): HA 4.206 4.206 4.620 -0.414 RESID 3 (A): CA 51.395 51.395 51.359 0.036 RESID 3 (A): CB 18.840 18.840 20.370 -1.530 RESID 3 (A): H 8.647 8.647 8.354 0.293 RESID 4 (A): N 124.058 124.058 127.788 -3.730 RESID 4 (A): HA 4.709 4.709 4.895 -0.186 RESID 4 (A): CA 50.022 50.022 50.425 -0.403 RESID 4 (A): CB 19.897 19.897 20.774 -0.877 RESID 4 (A): H 8.239 8.239 8.813 -0.574 RESID 5 (L): N 124.018 124.018 120.374 3.644 RESID 5 (L): HA 3.372 3.372 4.092 -0.720 RESID 5 (L): CA 55.008 55.008 55.651 -0.643 RESID 5 (L): CB 41.242 41.242 41.345 -0.103 RESID 5 (L): H 8.560 8.560 8.495 0.065 RESID 6 (V): N 123.357 123.357 118.961 4.396 RESID 6 (V): HA 4.097 4.097 4.183 -0.086 RESID 6 (V): CA 62.340 62.340 63.024 -0.684 RESID 6 (V): CB 32.948 32.948 34.211 -1.263 RESID 6 (V): H 9.119 9.119 7.837 1.282 RESID 7 (S): N 112.137 112.137 113.898 -1.761 RESID 7 (S): HA 4.445 4.445 4.748 -0.303 RESID 7 (S): CA 56.349 56.349 57.947 -1.598 RESID 7 (S): CB 64.361 64.361 66.254 -1.893 RESID 7 (S): H 7.680 7.680 7.548 0.132 RESID 8 (I): N 118.674 118.674 116.039 2.635 RESID 8 (I): HA 4.673 4.673 5.249 -0.576 RESID 8 (I): CA 59.146 59.146 59.605 -0.459 RESID 8 (I): CB 41.674 41.674 42.548 -0.875 RESID 8 (I): H 8.354 8.354 8.172 0.182 RESID 9 (S): N 121.319 121.319 119.467 1.852 RESID 9 (S): HA 4.863 4.863 4.891 -0.028 RESID 9 (S): CA 55.381 55.381 57.055 -1.674 RESID 9 (S): CB 64.243 64.243 63.585 0.658 RESID 9 (S): H 9.028 9.028 8.604 0.424 RESID 10 (V): N 127.509 127.509 122.717 4.792 RESID 10 (V): HA 5.050 5.050 5.006 0.044 RESID 10 (V): CA 60.912 60.912 59.573 1.339 RESID 10 (V): CB 33.387 33.387 34.151 -0.764 RESID 10 (V): H 8.911 8.911 8.472 0.439 RESID 11 (S): N 121.860 121.860 121.501 0.359 RESID 11 (S): CB 64.373 64.373 63.072 1.301 RESID 11 (S): H 9.206 9.206 8.448 0.758 RESID 12 (P): HA 4.704 4.704 4.219 0.485 RESID 12 (P): CA 60.899 60.899 62.583 -1.684 RESID 12 (P): CB 34.089 34.089 32.542 1.547 RESID 13 (T): N 116.137 116.137 117.576 -1.439 RESID 13 (T): HA 4.770 4.770 4.386 0.384 RESID 13 (T): CA 60.153 60.153 61.590 -1.438 RESID 13 (T): CB 69.426 69.426 70.736 -1.310 RESID 13 (T): H 8.679 8.679 8.315 0.364 RESID 14 (N): N 124.457 124.457 126.142 -1.685 RESID 14 (N): HA 4.695 4.695 4.961 -0.266 RESID 14 (N): CA 53.128 53.128 52.992 0.136 RESID 14 (N): CB 36.593 36.593 38.657 -2.064 RESID 14 (N): H 8.710 8.710 8.667 0.043 RESID 15 (S): N 113.673 113.673 116.074 -2.401 RESID 15 (S): HA 4.648 4.648 4.594 0.054 RESID 15 (S): CA 55.644 55.644 56.690 -1.046 RESID 15 (S): CB 63.953 63.953 64.743 -0.791 RESID 15 (S): H 9.127 9.127 7.509 1.618 RESID 16 (T): N 113.579 113.579 115.612 -2.033 RESID 16 (T): HA 4.976 4.976 4.839 0.137 RESID 16 (T): CA 58.445 58.445 60.672 -2.227 RESID 16 (T): CB 70.534 70.534 69.975 0.559 RESID 16 (T): H 7.962 7.962 8.086 -0.124 RESID 17 (V): N 121.479 121.479 124.522 -3.043 RESID 17 (V): HA 4.320 4.320 4.556 -0.236 RESID 17 (V): CA 59.937 59.937 60.865 -0.928 RESID 17 (V): CB 35.404 35.404 35.908 -0.504 RESID 17 (V): H 7.969 7.969 8.822 -0.853 RESID 18 (A): N 126.014 126.014 127.169 -1.155 RESID 18 (A): HA 4.175 4.175 4.414 -0.239 RESID 18 (A): CA 50.963 50.963 52.458 -1.495 RESID 18 (A): CB 18.922 18.922 19.384 -0.462 RESID 18 (A): H 7.756 7.756 8.274 -0.518 RESID 19 (K): N 119.741 119.741 121.289 -1.548 RESID 19 (K): HA 3.487 3.487 4.050 -0.563 RESID 19 (K): CA 57.772 57.772 57.882 -0.110 RESID 19 (K): CB 31.602 31.602 32.409 -0.807 RESID 19 (K): H 7.892 7.892 8.187 -0.295 RESID 20 (G): N 116.709 116.709 112.697 4.012 RESID 20 (G): CA 43.763 43.763 45.374 -1.611 RESID 20 (G): H 8.615 8.615 8.696 -0.081 RESID 21 (L): N 123.004 123.004 123.474 -0.470 RESID 21 (L): HA 4.588 4.588 4.579 0.009 RESID 21 (L): CA 53.365 53.365 54.459 -1.094 RESID 21 (L): CB 40.962 40.962 46.570 -5.608 RESID 21 (L): H 8.013 8.013 7.825 0.188 RESID 22 (Q): N 117.503 117.503 120.094 -2.591 RESID 22 (Q): HA 5.128 5.128 5.237 -0.109 RESID 22 (Q): CA 53.669 53.669 53.879 -0.210 RESID 22 (Q): CB 30.914 30.914 31.745 -0.831 RESID 22 (Q): H 8.223 8.223 8.237 -0.014 RESID 23 (E): N 118.126 118.126 120.771 -2.645 RESID 23 (E): HA 4.563 4.563 4.727 -0.164 RESID 23 (E): CA 52.867 52.867 55.533 -2.666 RESID 23 (E): CB 32.874 32.874 34.243 -1.369 RESID 23 (E): H 8.188 8.188 8.719 -0.531 RESID 24 (N): N 125.841 125.841 120.757 5.084 RESID 24 (N): HA 4.778 4.778 5.239 -0.461 RESID 24 (N): CA 52.511 52.511 53.051 -0.540 RESID 24 (N): CB 39.746 39.746 39.974 -0.228 RESID 24 (N): H 9.390 9.390 8.703 0.688 RESID 25 (F): N 122.824 122.824 121.419 1.405 RESID 25 (F): HA 4.651 4.651 4.716 -0.065 RESID 25 (F): CA 57.123 57.123 56.643 0.480 RESID 25 (F): CB 39.059 39.059 42.766 -3.707 RESID 25 (F): H 8.061 8.061 8.938 -0.877 RESID 26 (K): N 119.114 119.114 120.112 -0.998 RESID 26 (K): HA 5.244 5.244 4.624 0.620 RESID 26 (K): CA 52.976 52.976 55.635 -2.659 RESID 26 (K): CB 34.661 34.661 34.995 -0.334 RESID 26 (K): H 9.255 9.255 8.616 0.639 RESID 27 (A): N 125.583 125.583 128.438 -2.855 RESID 27 (A): HA 5.262 5.262 5.388 -0.126 RESID 27 (A): CA 48.817 48.817 51.190 -2.373 RESID 27 (A): CB 21.160 21.160 22.116 -0.956 RESID 27 (A): H 9.120 9.120 8.436 0.684 RESID 28 (T): HA 4.837 4.837 4.701 0.136 RESID 28 (T): CA 60.566 60.566 61.264 -0.698 RESID 28 (T): CB 69.478 69.478 70.304 -0.826 RESID 28 (T): H 9.062 9.062 8.328 0.734 RESID 29 (G): N 115.789 115.789 114.403 1.386 RESID 29 (G): CA 44.316 44.316 44.149 0.167 RESID 29 (G): H 9.662 9.662 9.212 0.450 RESID 30 (I): N 123.084 123.084 122.819 0.265 RESID 30 (I): HA 4.778 4.778 4.646 0.132 RESID 30 (I): CA 59.388 59.388 58.982 0.406 RESID 30 (I): CB 36.883 36.883 40.857 -3.974 RESID 30 (I): H 7.914 7.914 8.596 -0.682 RESID 31 (F): N 125.209 125.209 121.223 3.986 RESID 31 (F): HA 5.370 5.370 5.018 0.352 RESID 31 (F): CA 56.487 56.487 56.595 -0.108 RESID 31 (F): CB 41.153 41.153 43.019 -1.866 RESID 31 (F): H 8.316 8.316 8.596 -0.280 RESID 32 (T): N 113.842 113.842 114.943 -1.101 RESID 32 (T): HA 4.404 4.404 4.217 0.187 RESID 32 (T): CA 64.157 64.157 65.209 -1.052 RESID 32 (T): CB 68.540 68.540 68.889 -0.349 RESID 32 (T): H 9.335 9.335 8.867 0.468 RESID 33 (D): N 118.799 118.799 119.590 -0.791 RESID 33 (D): HA 4.621 4.621 4.589 0.032 RESID 33 (D): CA 51.963 51.963 53.172 -1.209 RESID 33 (D): CB 38.494 38.494 39.703 -1.209 RESID 33 (D): H 7.689 7.689 8.335 -0.646 RESID 34 (N): N 112.993 112.993 114.358 -1.365 RESID 34 (N): HA 4.348 4.348 4.327 0.021 RESID 34 (N): CA 54.346 54.346 54.788 -0.442 RESID 34 (N): CB 36.490 36.490 36.318 0.172 RESID 34 (N): H 8.370 8.370 8.058 0.312 RESID 35 (S): N 115.543 115.543 116.094 -0.551 RESID 35 (S): HA 4.413 4.413 4.600 -0.187 RESID 35 (S): CA 57.882 57.882 57.415 0.467 RESID 35 (S): CB 63.770 63.770 64.077 -0.307 RESID 35 (S): H 7.990 7.990 8.409 -0.419 RESID 36 (N): N 116.051 116.051 125.039 -8.988 RESID 36 (N): CA 50.674 50.674 53.360 -2.686 RESID 36 (N): CB 41.799 41.799 40.094 1.705 RESID 36 (N): H 8.518 8.518 8.664 -0.146 RESID 37 (S): N 113.191 113.191 116.631 -3.440 RESID 37 (S): HA 4.715 4.715 4.910 -0.195 RESID 37 (S): CA 56.801 56.801 56.884 -0.083 RESID 37 (S): CB 64.872 64.872 66.376 -1.504 RESID 37 (S): H 8.667 8.667 8.803 -0.136 RESID 38 (D): N 123.961 123.961 120.732 3.229 RESID 38 (D): HA 4.987 4.987 4.828 0.159 RESID 38 (D): CA 54.201 54.201 53.232 0.969 RESID 38 (D): CB 39.929 39.929 41.297 -1.368 RESID 38 (D): H 8.848 8.848 8.502 0.346 RESID 39 (I): N 121.217 121.217 116.221 4.996 RESID 39 (I): HA 4.871 4.871 3.834 1.037 RESID 39 (I): CA 59.707 59.707 61.935 -2.228 RESID 39 (I): CB 37.086 37.086 35.247 1.839 RESID 39 (I): H 8.815 8.815 8.299 0.516 RESID 40 (T): N 122.868 122.868 114.087 8.781 RESID 40 (T): HA 4.288 4.288 4.180 0.108 RESID 40 (T): CB 68.527 68.527 69.227 -0.700 RESID 40 (T): H 8.679 8.679 8.194 0.485 RESID 41 (D): N 114.082 114.082 119.381 -5.299 RESID 41 (D): HA 3.698 3.698 4.867 -1.169 RESID 41 (D): CA 53.478 53.478 54.042 -0.564 RESID 41 (D): CB 38.718 38.718 40.714 -1.996 RESID 41 (D): H 8.539 8.539 8.452 0.087 RESID 42 (Q): N 117.086 117.086 116.617 0.469 RESID 42 (Q): HA 4.151 4.151 4.072 0.079 RESID 42 (Q): CA 55.536 55.536 56.130 -0.594 RESID 42 (Q): CB 30.216 30.216 26.964 3.252 RESID 42 (Q): H 7.718 7.718 7.238 0.480 RESID 43 (V): N 109.916 109.916 122.270 -12.354 RESID 43 (V): HA 4.089 4.089 4.121 -0.032 RESID 43 (V): CA 58.840 58.840 63.620 -4.780 RESID 43 (V): CB 31.273 31.273 31.819 -0.546 RESID 43 (V): H 6.902 6.902 8.442 -1.540 RESID 44 (T): N 116.273 116.273 124.101 -7.828 RESID 44 (T): HA 4.315 4.315 4.324 -0.009 RESID 44 (T): CA 61.651 61.651 62.977 -1.326 RESID 44 (T): CB 68.890 68.890 68.871 0.019 RESID 44 (T): H 8.787 8.787 8.762 0.025 RESID 45 (W): N 132.098 132.098 124.447 7.651 RESID 45 (W): HA 5.245 5.245 5.147 0.098 RESID 45 (W): CA 55.387 55.387 54.543 0.844 RESID 45 (W): CB 30.077 30.077 30.558 -0.482 RESID 45 (W): H 10.351 10.351 8.091 2.260 RESID 46 (D): N 121.897 121.897 122.187 -0.290 RESID 46 (D): HA 4.857 4.857 5.007 -0.150 RESID 46 (D): CA 52.797 52.797 53.666 -0.869 RESID 46 (D): CB 45.075 45.075 44.665 0.410 RESID 46 (D): H 9.471 9.471 8.254 1.217 RESID 47 (S): N 113.803 113.803 119.198 -5.395 RESID 47 (S): HA 5.043 5.043 5.586 -0.543 RESID 47 (S): CA 53.059 53.059 56.675 -3.616 RESID 47 (S): CB 64.880 64.880 66.064 -1.184 RESID 47 (S): H 8.502 8.502 8.441 0.061 RESID 48 (S): N 119.614 119.614 119.850 -0.236 RESID 48 (S): HA 4.264 4.264 4.360 -0.096 RESID 48 (S): CA 59.404 59.404 60.663 -1.259 RESID 48 (S): CB 62.026 62.026 63.512 -1.486 RESID 48 (S): H 8.517 8.517 8.547 -0.030 RESID 49 (N): N 118.259 118.259 115.804 2.455 RESID 49 (N): HA 4.898 4.898 4.453 0.445 RESID 49 (N): CA 52.841 52.841 54.221 -1.380 RESID 49 (N): CB 37.720 37.720 38.457 -0.737 RESID 49 (N): H 7.816 7.816 7.663 0.153 RESID 50 (T): N 119.289 119.289 112.925 6.364 RESID 50 (T): HA 4.541 4.541 4.500 0.041 RESID 50 (T): CA 62.137 62.137 62.319 -0.182 RESID 50 (T): CB 67.100 67.100 70.063 -2.963 RESID 50 (T): H 9.049 9.049 8.261 0.788 RESID 51 (D): N 118.825 118.825 120.021 -1.196 RESID 51 (D): HA 4.586 4.586 4.824 -0.238 RESID 51 (D): CA 54.690 54.690 53.955 0.735 RESID 51 (D): CB 39.658 39.658 44.059 -4.402 RESID 51 (D): H 8.251 8.251 8.195 0.056 RESID 52 (I): N 118.411 118.411 119.352 -0.941 RESID 52 (I): HA 3.925 3.925 4.281 -0.356 RESID 52 (I): CA 61.681 61.681 61.511 0.170 RESID 52 (I): CB 38.896 38.896 38.601 0.295 RESID 52 (I): H 7.169 7.169 7.555 -0.386 RESID 53 (L): N 120.128 120.128 124.635 -4.507 RESID 53 (L): HA 5.021 5.021 4.798 0.223 RESID 53 (L): CA 53.281 53.281 54.232 -0.951 RESID 53 (L): CB 46.405 46.405 45.518 0.887 RESID 53 (L): H 7.876 7.876 8.056 -0.180 RESID 54 (S): N 122.251 122.251 115.556 6.695 RESID 54 (S): HA 4.959 4.959 4.830 0.129 RESID 54 (S): CA 54.724 54.724 56.772 -2.048 RESID 54 (S): CB 64.417 64.417 66.107 -1.690 RESID 54 (S): H 8.650 8.650 8.402 0.248 RESID 55 (I): N 123.973 123.973 124.299 -0.326 RESID 55 (I): HA 4.901 4.901 4.174 0.727 RESID 55 (I): CA 58.868 58.868 59.174 -0.306 RESID 55 (I): CB 41.418 41.418 39.111 2.307 RESID 55 (I): H 9.082 9.082 8.313 0.769 RESID 56 (S): N 119.539 119.539 121.671 -2.132 RESID 56 (S): HA 4.387 4.387 3.900 0.487 RESID 56 (S): CA 56.626 56.626 56.777 -0.151 RESID 56 (S): CB 63.106 63.106 64.703 -1.597 RESID 56 (S): H 7.905 7.905 8.120 -0.215 RESID 57 (N): N 124.209 124.209 125.058 -0.849 RESID 57 (N): HA 5.019 5.019 4.693 0.326 RESID 57 (N): CA 52.469 52.469 53.859 -1.390 RESID 57 (N): CB 40.090 40.090 39.933 0.157 RESID 57 (N): H 8.945 8.945 8.361 0.584 RESID 58 (A): N 124.300 124.300 121.622 2.678 RESID 58 (A): HA 4.133 4.133 4.456 -0.323 RESID 58 (A): CA 51.287 51.287 52.571 -1.284 RESID 58 (A): CB 18.354 18.354 18.062 0.292 RESID 58 (A): H 8.150 8.150 8.074 0.076 RESID 59 (S): N 113.299 113.299 113.249 0.050 RESID 59 (S): HA 4.698 4.698 4.153 0.545 RESID 59 (S): CA 60.003 60.003 60.556 -0.553 RESID 59 (S): CB 62.574 62.574 63.191 -0.617 RESID 59 (S): H 8.377 8.377 8.275 0.102 RESID 60 (D): N 116.275 116.275 115.080 1.195 RESID 60 (D): HA 4.662 4.662 4.719 -0.057 RESID 60 (D): CA 52.759 52.759 55.084 -2.325 RESID 60 (D): CB 39.712 39.712 41.917 -2.205 RESID 60 (D): H 8.311 8.311 8.065 0.246 RESID 61 (S): N 112.649 112.649 114.166 -1.517 RESID 61 (S): HA 4.630 4.630 4.422 0.208 RESID 61 (S): CA 56.180 56.180 58.932 -2.752 RESID 61 (S): CB 61.843 61.843 63.203 -1.360 RESID 61 (S): H 7.588 7.588 8.160 -0.572 RESID 62 (H): N 119.790 119.790 120.543 -0.753 RESID 62 (H): HA 4.047 4.047 4.618 -0.571 RESID 62 (H): CA 56.919 56.919 55.673 1.246 RESID 62 (H): CB 27.524 27.524 29.880 -2.356 RESID 62 (H): H 8.030 8.030 8.322 -0.292 RESID 63 (G): N 113.301 113.301 107.831 5.470 RESID 63 (G): CA 43.653 43.653 44.439 -0.786 RESID 63 (G): H 8.733 8.733 8.262 0.471 RESID 64 (L): N 120.664 120.664 122.174 -1.510 RESID 64 (L): HA 4.386 4.386 5.107 -0.721 RESID 64 (L): CA 54.893 54.893 54.799 0.094 RESID 64 (L): CB 41.463 41.463 47.069 -5.606 RESID 64 (L): H 7.679 7.679 8.144 -0.465 RESID 65 (A): N 108.347 108.347 123.080 -14.733 RESID 65 (A): HA 5.402 5.402 4.594 0.808 RESID 65 (A): CA 49.267 49.267 51.095 -1.828 RESID 65 (A): CB 21.555 21.555 21.769 -0.214 RESID 65 (A): H 9.874 9.874 8.758 1.116 RESID 66 (S): N 115.951 115.951 119.165 -3.214 RESID 66 (S): HA 4.909 4.909 5.240 -0.331 RESID 66 (S): CA 56.645 56.645 56.354 0.291 RESID 66 (S): CB 63.823 63.823 65.125 -1.302 RESID 66 (S): H 8.938 8.938 8.681 0.257 RESID 67 (T): N 113.595 113.595 116.248 -2.653 RESID 67 (T): HA 4.649 4.649 4.673 -0.024 RESID 67 (T): CA 59.216 59.216 60.756 -1.540 RESID 67 (T): CB 69.006 69.006 71.284 -2.278 RESID 67 (T): H 8.258 8.258 8.297 -0.039 RESID 68 (L): N 124.152 124.152 121.800 2.352 RESID 68 (L): HA 4.356 4.356 4.688 -0.332 RESID 68 (L): CA 55.112 55.112 54.852 0.260 RESID 68 (L): CB 42.915 42.915 42.531 0.384 RESID 68 (L): H 8.616 8.616 8.231 0.385 RESID 69 (N): N 115.821 115.821 115.753 0.068 RESID 69 (N): HA 4.644 4.644 4.818 -0.174 RESID 69 (N): CA 51.456 51.456 51.259 0.197 RESID 69 (N): CB 42.306 42.306 40.591 1.715 RESID 69 (N): H 7.965 7.965 7.694 0.271 RESID 70 (Q): N 114.564 114.564 117.660 -3.096 RESID 70 (Q): HA 3.925 3.925 4.583 -0.658 RESID 70 (Q): CA 55.237 55.237 54.999 0.237 RESID 70 (Q): CB 29.006 29.006 28.637 0.368 RESID 70 (Q): H 8.287 8.287 8.681 -0.394 RESID 71 (G): N 108.006 108.006 108.437 -0.431 RESID 71 (G): CA 43.686 43.686 45.172 -1.486 RESID 71 (G): H 8.520 8.520 7.762 0.758 RESID 72 (N): N 117.784 117.784 120.285 -2.501 RESID 72 (N): HA 5.473 5.473 5.129 0.344 RESID 72 (N): CA 51.691 51.691 52.359 -0.668 RESID 72 (N): CB 39.896 39.896 41.772 -1.876 RESID 72 (N): H 8.420 8.420 8.261 0.159 RESID 73 (V): N 115.849 115.849 119.946 -4.097 RESID 73 (V): HA 4.531 4.531 4.672 -0.141 RESID 73 (V): CA 58.975 58.975 59.407 -0.432 RESID 73 (V): CB 35.179 35.179 34.977 0.202 RESID 73 (V): H 8.990 8.990 9.117 -0.127 RESID 74 (K): N 123.196 123.196 125.163 -1.967 RESID 74 (K): HA 5.156 5.156 4.860 0.296 RESID 74 (K): CA 53.881 53.881 55.009 -1.128 RESID 74 (K): CB 33.597 33.597 34.198 -0.601 RESID 74 (K): H 8.716 8.716 8.627 0.089 RESID 75 (V): N 129.522 129.522 128.550 0.972 RESID 75 (V): HA 4.542 4.542 4.883 -0.341 RESID 75 (V): CA 60.816 60.816 60.862 -0.046 RESID 75 (V): CB 32.483 32.483 33.173 -0.690 RESID 75 (V): H 8.975 8.975 8.641 0.334 RESID 76 (T): N 120.548 120.548 123.423 -2.875 RESID 76 (T): HA 5.066 5.066 4.825 0.241 RESID 76 (T): CA 59.783 59.783 60.501 -0.718 RESID 76 (T): CB 70.733 70.733 70.355 0.379 RESID 76 (T): H 8.650 8.650 8.623 0.027 RESID 77 (A): N 126.454 126.454 128.394 -1.940 RESID 77 (A): HA 4.380 4.380 5.673 -1.293 RESID 77 (A): CA 48.430 48.430 50.071 -1.641 RESID 77 (A): CB 20.544 20.544 22.334 -1.790 RESID 77 (A): H 8.674 8.674 8.188 0.486 RESID 78 (S): N 113.568 113.568 117.504 -3.936 RESID 78 (S): HA 5.376 5.376 4.916 0.460 RESID 78 (S): CA 56.077 56.077 57.326 -1.249 RESID 78 (S): CB 65.730 65.730 66.187 -0.457 RESID 78 (S): H 8.117 8.117 8.394 -0.277 RESID 79 (I): N 121.071 121.071 123.823 -2.752 RESID 79 (I): HA 4.141 4.141 4.524 -0.383 RESID 79 (I): CA 61.124 61.124 60.560 0.564 RESID 79 (I): CB 38.809 38.809 41.414 -2.605 RESID 79 (I): H 8.446 8.446 7.851 0.595 RESID 80 (G): N 117.157 117.157 116.116 1.041 RESID 80 (G): CA 46.006 46.006 46.518 -0.512 RESID 80 (G): H 8.899 8.899 8.894 0.005 RESID 81 (G): N 110.715 110.715 110.489 0.226 RESID 81 (G): CA 44.378 44.378 44.958 -0.580 RESID 81 (G): H 8.742 8.742 8.109 0.633 RESID 82 (I): N 124.113 124.113 122.112 2.001 RESID 82 (I): HA 4.200 4.200 4.301 -0.101 RESID 82 (I): CA 59.033 59.033 59.856 -0.823 RESID 82 (I): CB 36.777 36.777 38.651 -1.875 RESID 82 (I): H 8.188 8.188 8.046 0.142 RESID 83 (Q): N 122.455 122.455 121.678 0.777 RESID 83 (Q): HA 5.395 5.395 4.674 0.721 RESID 83 (Q): CA 53.020 53.020 54.272 -1.252 RESID 83 (Q): CB 32.515 32.515 33.026 -0.512 RESID 83 (Q): H 8.423 8.423 8.235 0.188 RESID 84 (G): N 111.437 111.437 107.397 4.040 RESID 84 (G): H 8.931 8.931 8.801 0.130 RESID 85 (S): N 113.878 113.878 113.730 0.148 RESID 85 (S): HA 5.841 5.841 5.239 0.602 RESID 85 (S): CA 56.264 56.264 57.142 -0.879 RESID 85 (S): CB 66.946 66.946 66.650 0.296 RESID 85 (S): H 8.710 8.710 8.319 0.391 RESID 86 (T): N 115.389 115.389 115.125 0.264 RESID 86 (T): HA 4.772 4.772 4.664 0.108 RESID 86 (T): CA 60.313 60.313 61.657 -1.344 RESID 86 (T): CB 69.852 69.852 71.808 -1.956 RESID 86 (T): H 8.854 8.854 8.545 0.309 RESID 87 (D): N 124.623 124.623 121.846 2.777 RESID 87 (D): HA 5.436 5.436 4.897 0.539 RESID 87 (D): CA 53.796 53.796 53.299 0.497 RESID 87 (D): CB 42.010 42.010 42.974 -0.964 RESID 87 (D): H 7.953 7.953 8.432 -0.479 RESID 88 (F): N 123.574 123.574 124.005 -0.431 RESID 88 (F): HA 4.931 4.931 5.663 -0.732 RESID 88 (F): CA 56.968 56.968 56.282 0.686 RESID 88 (F): CB 42.884 42.884 44.023 -1.139 RESID 88 (F): H 9.094 9.094 9.198 -0.104 RESID 89 (K): N 126.965 126.965 123.944 3.021 RESID 89 (K): HA 5.038 5.038 4.822 0.216 RESID 89 (K): CA 53.889 53.889 54.827 -0.938 RESID 89 (K): CB 34.669 34.669 34.226 0.443 RESID 89 (K): H 7.269 7.269 8.506 -1.237 RESID 90 (V): N 126.148 126.148 127.492 -1.344 RESID 90 (V): HA 5.011 5.011 5.142 -0.131 RESID 90 (V): CA 59.547 59.547 61.171 -1.624 RESID 90 (V): CB 30.948 30.948 32.601 -1.653 RESID 90 (V): H 9.086 9.086 8.449 0.637 RESID 91 (T): N 120.505 120.505 121.948 -1.443 RESID 91 (T): HA 4.568 4.568 4.741 -0.173 RESID 91 (T): CA 59.348 59.348 60.013 -0.665 RESID 91 (T): CB 68.970 68.970 71.150 -2.180 RESID 91 (T): H 8.757 8.757 8.188 0.569 N HA C CA CB H RESID 3 (A): -0.479 -0.414 ----- 0.036 -1.530 0.293 RESID 4 (A): -3.730 -0.186 ----- -0.403 -0.877 -0.574 RESID 5 (L): 3.644 -0.720 ----- -0.643 -0.103 0.065 RESID 6 (V): 4.396 -0.086 ----- -0.684 -1.263 1.282 RESID 7 (S): -1.761 -0.303 ----- -1.598 -1.893 0.132 RESID 8 (I): 2.635 -0.576 ----- -0.459 -0.875 0.182 RESID 9 (S): 1.852 -0.028 ----- -1.674 0.658 0.424 RESID 10 (V): 4.792 0.044 ----- 1.339 -0.764 0.439 RESID 11 (S): 0.359 ----- ----- ----- 1.301 0.758 RESID 12 (P): ----- 0.485 ----- -1.684 1.547 ----- RESID 13 (T): -1.439 0.384 ----- -1.438 -1.310 0.364 RESID 14 (N): -1.685 -0.266 ----- 0.136 -2.064 0.043 RESID 15 (S): -2.401 0.054 ----- -1.046 -0.791 1.618 RESID 16 (T): -2.033 0.137 ----- -2.227 0.559 -0.124 RESID 17 (V): -3.043 -0.236 ----- -0.928 -0.504 -0.853 RESID 18 (A): -1.155 -0.239 ----- -1.495 -0.462 -0.518 RESID 19 (K): -1.548 -0.563 ----- -0.110 -0.807 -0.295 RESID 20 (G): 4.012 ----- ----- -1.611 ----- -0.081 RESID 21 (L): -0.470 0.009 ----- -1.094 -5.608 0.188 RESID 22 (Q): -2.591 -0.109 ----- -0.210 -0.831 -0.014 RESID 23 (E): -2.645 -0.164 ----- -2.666 -1.369 -0.531 RESID 24 (N): 5.084 -0.461 ----- -0.540 -0.228 0.688 RESID 25 (F): 1.405 -0.065 ----- 0.480 -3.707 -0.877 RESID 26 (K): -0.998 0.620 ----- -2.659 -0.334 0.639 RESID 27 (A): -2.855 -0.126 ----- -2.373 -0.956 0.684 RESID 28 (T): ----- 0.136 ----- -0.698 -0.826 0.734 RESID 29 (G): 1.386 ----- ----- 0.167 ----- 0.450 RESID 30 (I): 0.265 0.132 ----- 0.406 -3.974 -0.682 RESID 31 (F): 3.986 0.352 ----- -0.108 -1.866 -0.280 RESID 32 (T): -1.101 0.187 ----- -1.052 -0.349 0.468 RESID 33 (D): -0.791 0.032 ----- -1.209 -1.209 -0.646 RESID 34 (N): -1.365 0.021 ----- -0.442 0.172 0.312 RESID 35 (S): -0.551 -0.187 ----- 0.467 -0.307 -0.419 RESID 36 (N): -8.988 ----- ----- -2.686 1.705 -0.146 RESID 37 (S): -3.440 -0.195 ----- -0.083 -1.504 -0.136 RESID 38 (D): 3.229 0.159 ----- 0.969 -1.368 0.346 RESID 39 (I): 4.996 1.037 ----- -2.228 1.839 0.516 RESID 40 (T): 8.781 0.108 ----- ----- -0.700 0.485 RESID 41 (D): -5.299 -1.169 ----- -0.564 -1.996 0.087 RESID 42 (Q): 0.469 0.079 ----- -0.594 3.252 0.480 RESID 43 (V): -12.354 -0.032 ----- -4.780 -0.546 -1.540 RESID 44 (T): -7.828 -0.009 ----- -1.326 0.019 0.025 RESID 45 (W): 7.651 0.098 ----- 0.844 -0.482 2.260 RESID 46 (D): -0.290 -0.150 ----- -0.869 0.410 1.217 RESID 47 (S): -5.395 -0.543 ----- -3.616 -1.184 0.061 RESID 48 (S): -0.236 -0.096 ----- -1.259 -1.486 -0.030 RESID 49 (N): 2.455 0.445 ----- -1.380 -0.737 0.153 RESID 50 (T): 6.364 0.041 ----- -0.182 -2.963 0.788 RESID 51 (D): -1.196 -0.238 ----- 0.735 -4.402 0.056 RESID 52 (I): -0.941 -0.356 ----- 0.170 0.295 -0.386 RESID 53 (L): -4.507 0.223 ----- -0.951 0.887 -0.180 RESID 54 (S): 6.695 0.129 ----- -2.048 -1.690 0.248 RESID 55 (I): -0.326 0.727 ----- -0.306 2.307 0.769 RESID 56 (S): -2.132 0.487 ----- -0.151 -1.597 -0.215 RESID 57 (N): -0.849 0.326 ----- -1.390 0.157 0.584 RESID 58 (A): 2.678 -0.323 ----- -1.284 0.292 0.076 RESID 59 (S): 0.050 0.545 ----- -0.553 -0.617 0.102 RESID 60 (D): 1.195 -0.057 ----- -2.325 -2.205 0.246 RESID 61 (S): -1.517 0.208 ----- -2.752 -1.360 -0.572 RESID 62 (H): -0.753 -0.571 ----- 1.246 -2.356 -0.292 RESID 63 (G): 5.470 ----- ----- -0.786 ----- 0.471 RESID 64 (L): -1.510 -0.721 ----- 0.094 -5.606 -0.465 RESID 65 (A): -14.733 0.808 ----- -1.828 -0.214 1.116 RESID 66 (S): -3.214 -0.331 ----- 0.291 -1.302 0.257 RESID 67 (T): -2.653 -0.024 ----- -1.540 -2.278 -0.039 RESID 68 (L): 2.352 -0.332 ----- 0.260 0.384 0.385 RESID 69 (N): 0.068 -0.174 ----- 0.197 1.715 0.271 RESID 70 (Q): -3.096 -0.658 ----- 0.237 0.368 -0.394 RESID 71 (G): -0.431 ----- ----- -1.486 ----- 0.758 RESID 72 (N): -2.501 0.344 ----- -0.668 -1.876 0.159 RESID 73 (V): -4.097 -0.141 ----- -0.432 0.202 -0.127 RESID 74 (K): -1.967 0.296 ----- -1.128 -0.601 0.089 RESID 75 (V): 0.972 -0.341 ----- -0.046 -0.690 0.334 RESID 76 (T): -2.875 0.241 ----- -0.718 0.379 0.027 RESID 77 (A): -1.940 -1.293 ----- -1.641 -1.790 0.486 RESID 78 (S): -3.936 0.460 ----- -1.249 -0.457 -0.277 RESID 79 (I): -2.752 -0.383 ----- 0.564 -2.605 0.595 RESID 80 (G): 1.041 ----- ----- -0.512 ----- 0.005 RESID 81 (G): 0.226 ----- ----- -0.580 ----- 0.633 RESID 82 (I): 2.001 -0.101 ----- -0.823 -1.875 0.142 RESID 83 (Q): 0.777 0.721 ----- -1.252 -0.512 0.188 RESID 84 (G): 4.040 ----- ----- ----- ----- 0.130 RESID 85 (S): 0.148 0.602 ----- -0.879 0.296 0.391 RESID 86 (T): 0.264 0.108 ----- -1.344 -1.956 0.309 RESID 87 (D): 2.777 0.539 ----- 0.497 -0.964 -0.479 RESID 88 (F): -0.431 -0.732 ----- 0.686 -1.139 -0.104 RESID 89 (K): 3.021 0.216 ----- -0.938 0.443 -1.237 RESID 90 (V): -1.344 -0.131 ----- -1.624 -1.653 0.637 RESID 91 (T): -1.443 -0.173 ----- -0.665 -2.180 0.569 DATA CS_STAT_INFO N RMS: 3.796 ppm Count: 87 Average Difference: 0.415 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 94 Average Difference: 0.058 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 87 Average Difference: 0.829 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 83 Average Difference: 0.866 +/- 1.519 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 88 Average Difference: -0.156 +/- 0.571 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.042 -0.765 RESID 2 (P): CA 61.221 61.221 62.838 -1.617 RESID 2 (P): CB 31.416 31.416 33.001 -1.585 RESID 3 (A): N 123.804 123.804 122.998 0.806 RESID 3 (A): HA 4.206 4.206 4.503 -0.297 RESID 3 (A): CA 51.395 51.395 51.386 0.009 RESID 3 (A): CB 18.840 18.840 20.775 -1.935 RESID 3 (A): H 8.647 8.647 8.135 0.512 RESID 4 (A): N 124.058 124.058 122.316 1.742 RESID 4 (A): HA 4.709 4.709 4.762 -0.053 RESID 4 (A): CA 50.022 50.022 51.195 -1.173 RESID 4 (A): CB 19.897 19.897 20.739 -0.842 RESID 4 (A): H 8.239 8.239 8.436 -0.197 RESID 5 (L): N 124.018 124.018 122.539 1.479 RESID 5 (L): HA 3.372 3.372 4.004 -0.632 RESID 5 (L): CA 55.008 55.008 56.532 -1.524 RESID 5 (L): CB 41.242 41.242 42.165 -0.923 RESID 5 (L): H 8.560 8.560 8.617 -0.057 RESID 6 (V): N 123.357 123.357 118.580 4.777 RESID 6 (V): HA 4.097 4.097 4.188 -0.091 RESID 6 (V): CA 62.340 62.340 62.750 -0.410 RESID 6 (V): CB 32.948 32.948 34.114 -1.166 RESID 6 (V): H 9.119 9.119 8.004 1.115 RESID 7 (S): N 112.137 112.137 113.968 -1.831 RESID 7 (S): HA 4.445 4.445 4.861 -0.416 RESID 7 (S): CA 56.349 56.349 57.866 -1.517 RESID 7 (S): CB 64.361 64.361 66.576 -2.215 RESID 7 (S): H 7.680 7.680 7.701 -0.021 RESID 8 (I): N 118.674 118.674 115.811 2.863 RESID 8 (I): HA 4.673 4.673 5.060 -0.387 RESID 8 (I): CA 59.146 59.146 59.590 -0.444 RESID 8 (I): CB 41.674 41.674 42.637 -0.963 RESID 8 (I): H 8.354 8.354 8.197 0.157 RESID 9 (S): N 121.319 121.319 119.690 1.629 RESID 9 (S): HA 4.863 4.863 4.846 0.017 RESID 9 (S): CA 55.381 55.381 57.213 -1.832 RESID 9 (S): CB 64.243 64.243 63.139 1.105 RESID 9 (S): H 9.028 9.028 8.756 0.272 RESID 10 (V): N 127.509 127.509 121.740 5.769 RESID 10 (V): HA 5.050 5.050 5.019 0.031 RESID 10 (V): CA 60.912 60.912 59.562 1.350 RESID 10 (V): CB 33.387 33.387 34.686 -1.299 RESID 10 (V): H 8.911 8.911 8.332 0.579 RESID 11 (S): N 121.860 121.860 121.280 0.580 RESID 11 (S): CB 64.373 64.373 63.222 1.151 RESID 11 (S): H 9.206 9.206 8.721 0.485 RESID 12 (P): HA 4.704 4.704 4.669 0.035 RESID 12 (P): CA 60.899 60.899 62.791 -1.892 RESID 12 (P): CB 34.089 34.089 32.359 1.730 RESID 13 (T): N 116.137 116.137 118.461 -2.324 RESID 13 (T): HA 4.770 4.770 4.493 0.277 RESID 13 (T): CA 60.153 60.153 61.411 -1.258 RESID 13 (T): CB 69.426 69.426 70.123 -0.697 RESID 13 (T): H 8.679 8.679 8.352 0.327 RESID 14 (N): N 124.457 124.457 124.031 0.426 RESID 14 (N): HA 4.695 4.695 4.821 -0.126 RESID 14 (N): CA 53.128 53.128 52.179 0.949 RESID 14 (N): CB 36.593 36.593 38.067 -1.474 RESID 14 (N): H 8.710 8.710 8.749 -0.039 RESID 15 (S): N 113.673 113.673 115.939 -2.266 RESID 15 (S): HA 4.648 4.648 4.667 -0.019 RESID 15 (S): CA 55.644 55.644 57.075 -1.431 RESID 15 (S): CB 63.953 63.953 65.362 -1.409 RESID 15 (S): H 9.127 9.127 7.541 1.586 RESID 16 (T): N 113.579 113.579 115.499 -1.920 RESID 16 (T): HA 4.976 4.976 4.952 0.024 RESID 16 (T): CA 58.445 58.445 60.376 -1.931 RESID 16 (T): CB 70.534 70.534 70.466 0.068 RESID 16 (T): H 7.962 7.962 8.315 -0.353 RESID 17 (V): N 121.479 121.479 123.133 -1.654 RESID 17 (V): HA 4.320 4.320 4.510 -0.190 RESID 17 (V): CA 59.937 59.937 60.665 -0.728 RESID 17 (V): CB 35.404 35.404 35.508 -0.104 RESID 17 (V): H 7.969 7.969 8.921 -0.952 RESID 18 (A): N 126.014 126.014 127.433 -1.419 RESID 18 (A): HA 4.175 4.175 4.293 -0.118 RESID 18 (A): CA 50.963 50.963 52.170 -1.207 RESID 18 (A): CB 18.922 18.922 19.479 -0.557 RESID 18 (A): H 7.756 7.756 8.286 -0.530 RESID 19 (K): N 119.741 119.741 121.343 -1.602 RESID 19 (K): HA 3.487 3.487 4.029 -0.542 RESID 19 (K): CA 57.772 57.772 57.502 0.270 RESID 19 (K): CB 31.602 31.602 32.451 -0.849 RESID 19 (K): H 7.892 7.892 8.139 -0.247 RESID 20 (G): N 116.709 116.709 113.759 2.950 RESID 20 (G): CA 43.763 43.763 45.568 -1.805 RESID 20 (G): H 8.615 8.615 8.747 -0.132 RESID 21 (L): N 123.004 123.004 123.606 -0.602 RESID 21 (L): HA 4.588 4.588 4.555 0.033 RESID 21 (L): CA 53.365 53.365 54.609 -1.244 RESID 21 (L): CB 40.962 40.962 45.917 -4.955 RESID 21 (L): H 8.013 8.013 7.763 0.250 RESID 22 (Q): N 117.503 117.503 119.718 -2.215 RESID 22 (Q): HA 5.128 5.128 5.150 -0.022 RESID 22 (Q): CA 53.669 53.669 53.880 -0.211 RESID 22 (Q): CB 30.914 30.914 31.706 -0.792 RESID 22 (Q): H 8.223 8.223 8.293 -0.070 RESID 23 (E): N 118.126 118.126 121.196 -3.070 RESID 23 (E): HA 4.563 4.563 4.576 -0.013 RESID 23 (E): CA 52.867 52.867 54.680 -1.813 RESID 23 (E): CB 32.874 32.874 33.181 -0.307 RESID 23 (E): H 8.188 8.188 8.575 -0.387 RESID 24 (N): N 125.841 125.841 123.410 2.431 RESID 24 (N): HA 4.778 4.778 4.783 -0.005 RESID 24 (N): CA 52.511 52.511 53.445 -0.934 RESID 24 (N): CB 39.746 39.746 39.263 0.483 RESID 24 (N): H 9.390 9.390 8.572 0.818 RESID 25 (F): N 122.824 122.824 124.171 -1.347 RESID 25 (F): HA 4.651 4.651 4.894 -0.243 RESID 25 (F): CA 57.123 57.123 57.296 -0.173 RESID 25 (F): CB 39.059 39.059 42.961 -3.901 RESID 25 (F): H 8.061 8.061 8.867 -0.806 RESID 26 (K): N 119.114 119.114 124.757 -5.643 RESID 26 (K): HA 5.244 5.244 4.201 1.043 RESID 26 (K): CA 52.976 52.976 54.114 -1.139 RESID 26 (K): CB 34.661 34.661 35.040 -0.379 RESID 26 (K): H 9.255 9.255 7.801 1.454 RESID 27 (A): N 125.583 125.583 128.093 -2.510 RESID 27 (A): HA 5.262 5.262 5.190 0.072 RESID 27 (A): CA 48.817 48.817 50.913 -2.096 RESID 27 (A): CB 21.160 21.160 21.614 -0.454 RESID 27 (A): H 9.120 9.120 8.223 0.897 RESID 28 (T): HA 4.837 4.837 4.621 0.216 RESID 28 (T): CA 60.566 60.566 61.081 -0.515 RESID 28 (T): CB 69.478 69.478 70.939 -1.462 RESID 28 (T): H 9.062 9.062 8.414 0.648 RESID 29 (G): N 115.789 115.789 113.927 1.862 RESID 29 (G): CA 44.316 44.316 43.776 0.540 RESID 29 (G): H 9.662 9.662 9.115 0.547 RESID 30 (I): N 123.084 123.084 122.717 0.367 RESID 30 (I): HA 4.778 4.778 4.695 0.083 RESID 30 (I): CA 59.388 59.388 58.814 0.574 RESID 30 (I): CB 36.883 36.883 41.028 -4.145 RESID 30 (I): H 7.914 7.914 8.558 -0.644 RESID 31 (F): N 125.209 125.209 122.091 3.118 RESID 31 (F): HA 5.370 5.370 4.988 0.382 RESID 31 (F): CA 56.487 56.487 56.570 -0.083 RESID 31 (F): CB 41.153 41.153 42.431 -1.278 RESID 31 (F): H 8.316 8.316 8.688 -0.372 RESID 32 (T): N 113.842 113.842 116.472 -2.630 RESID 32 (T): HA 4.404 4.404 4.110 0.294 RESID 32 (T): CA 64.157 64.157 65.184 -1.027 RESID 32 (T): CB 68.540 68.540 68.770 -0.230 RESID 32 (T): H 9.335 9.335 8.764 0.571 RESID 33 (D): N 118.799 118.799 119.872 -1.073 RESID 33 (D): HA 4.621 4.621 4.698 -0.077 RESID 33 (D): CA 51.963 51.963 53.799 -1.836 RESID 33 (D): CB 38.494 38.494 40.165 -1.671 RESID 33 (D): H 7.689 7.689 8.381 -0.692 RESID 34 (N): N 112.993 112.993 113.896 -0.903 RESID 34 (N): HA 4.348 4.348 4.373 -0.025 RESID 34 (N): CA 54.346 54.346 54.495 -0.149 RESID 34 (N): CB 36.490 36.490 36.727 -0.237 RESID 34 (N): H 8.370 8.370 7.974 0.396 RESID 35 (S): N 115.543 115.543 114.833 0.710 RESID 35 (S): HA 4.413 4.413 4.671 -0.258 RESID 35 (S): CA 57.882 57.882 57.230 0.652 RESID 35 (S): CB 63.770 63.770 64.098 -0.328 RESID 35 (S): H 7.990 7.990 7.998 -0.008 RESID 36 (N): N 116.051 116.051 125.021 -8.970 RESID 36 (N): CA 50.674 50.674 53.320 -2.646 RESID 36 (N): CB 41.799 41.799 39.844 1.955 RESID 36 (N): H 8.518 8.518 8.648 -0.130 RESID 37 (S): N 113.191 113.191 117.139 -3.948 RESID 37 (S): HA 4.715 4.715 4.715 0.000 RESID 37 (S): CA 56.801 56.801 57.200 -0.400 RESID 37 (S): CB 64.872 64.872 66.710 -1.839 RESID 37 (S): H 8.667 8.667 8.944 -0.277 RESID 38 (D): N 123.961 123.961 122.170 1.791 RESID 38 (D): HA 4.987 4.987 4.742 0.245 RESID 38 (D): CA 54.201 54.201 52.959 1.242 RESID 38 (D): CB 39.929 39.929 41.119 -1.190 RESID 38 (D): H 8.848 8.848 8.494 0.354 RESID 39 (I): N 121.217 121.217 116.125 5.092 RESID 39 (I): HA 4.871 4.871 3.777 1.094 RESID 39 (I): CA 59.707 59.707 61.846 -2.139 RESID 39 (I): CB 37.086 37.086 34.954 2.132 RESID 39 (I): H 8.815 8.815 8.387 0.428 RESID 40 (T): N 122.868 122.868 114.739 8.129 RESID 40 (T): HA 4.288 4.288 4.096 0.192 RESID 40 (T): CB 68.527 68.527 68.990 -0.463 RESID 40 (T): H 8.679 8.679 8.325 0.354 RESID 41 (D): N 114.082 114.082 119.166 -5.084 RESID 41 (D): HA 3.698 3.698 4.817 -1.119 RESID 41 (D): CA 53.478 53.478 54.267 -0.789 RESID 41 (D): CB 38.718 38.718 40.719 -2.001 RESID 41 (D): H 8.539 8.539 8.522 0.017 RESID 42 (Q): N 117.086 117.086 117.570 -0.484 RESID 42 (Q): HA 4.151 4.151 4.069 0.082 RESID 42 (Q): CA 55.536 55.536 56.157 -0.621 RESID 42 (Q): CB 30.216 30.216 27.239 2.977 RESID 42 (Q): H 7.718 7.718 7.258 0.460 RESID 43 (V): N 109.916 109.916 123.213 -13.297 RESID 43 (V): HA 4.089 4.089 4.073 0.016 RESID 43 (V): CA 58.840 58.840 63.609 -4.769 RESID 43 (V): CB 31.273 31.273 32.188 -0.915 RESID 43 (V): H 6.902 6.902 8.477 -1.575 RESID 44 (T): N 116.273 116.273 123.856 -7.583 RESID 44 (T): HA 4.315 4.315 4.311 0.004 RESID 44 (T): CA 61.651 61.651 62.655 -1.004 RESID 44 (T): CB 68.890 68.890 68.990 -0.100 RESID 44 (T): H 8.787 8.787 8.799 -0.012 RESID 45 (W): N 132.098 132.098 125.662 6.436 RESID 45 (W): HA 5.245 5.245 5.361 -0.116 RESID 45 (W): CA 55.387 55.387 54.978 0.409 RESID 45 (W): CB 30.077 30.077 30.407 -0.330 RESID 45 (W): H 10.351 10.351 8.007 2.344 RESID 46 (D): N 121.897 121.897 122.531 -0.634 RESID 46 (D): HA 4.857 4.857 5.016 -0.159 RESID 46 (D): CA 52.797 52.797 54.083 -1.286 RESID 46 (D): CB 45.075 45.075 45.633 -0.558 RESID 46 (D): H 9.471 9.471 8.154 1.317 RESID 47 (S): N 113.803 113.803 117.688 -3.885 RESID 47 (S): HA 5.043 5.043 5.374 -0.331 RESID 47 (S): CA 53.059 53.059 55.819 -2.760 RESID 47 (S): CB 64.880 64.880 65.239 -0.359 RESID 47 (S): H 8.502 8.502 8.524 -0.022 RESID 48 (S): N 119.614 119.614 119.931 -0.317 RESID 48 (S): HA 4.264 4.264 4.378 -0.114 RESID 48 (S): CA 59.404 59.404 59.747 -0.343 RESID 48 (S): CB 62.026 62.026 63.689 -1.663 RESID 48 (S): H 8.517 8.517 8.696 -0.179 RESID 49 (N): N 118.259 118.259 118.268 -0.009 RESID 49 (N): HA 4.898 4.898 4.541 0.357 RESID 49 (N): CA 52.841 52.841 54.107 -1.266 RESID 49 (N): CB 37.720 37.720 37.699 0.021 RESID 49 (N): H 7.816 7.816 8.224 -0.408 RESID 50 (T): N 119.289 119.289 115.171 4.118 RESID 50 (T): HA 4.541 4.541 4.267 0.274 RESID 50 (T): CA 62.137 62.137 65.727 -3.590 RESID 50 (T): CB 67.100 67.100 69.330 -2.230 RESID 50 (T): H 9.049 9.049 8.521 0.528 RESID 51 (D): N 118.825 118.825 117.298 1.527 RESID 51 (D): HA 4.586 4.586 4.770 -0.184 RESID 51 (D): CA 54.690 54.690 54.552 0.138 RESID 51 (D): CB 39.658 39.658 42.619 -2.961 RESID 51 (D): H 8.251 8.251 8.085 0.166 RESID 52 (I): N 118.411 118.411 120.748 -2.337 RESID 52 (I): HA 3.925 3.925 4.332 -0.407 RESID 52 (I): CA 61.681 61.681 61.274 0.407 RESID 52 (I): CB 38.896 38.896 39.550 -0.654 RESID 52 (I): H 7.169 7.169 7.777 -0.608 RESID 53 (L): N 120.128 120.128 124.681 -4.553 RESID 53 (L): HA 5.021 5.021 4.798 0.223 RESID 53 (L): CA 53.281 53.281 53.680 -0.399 RESID 53 (L): CB 46.405 46.405 45.966 0.439 RESID 53 (L): H 7.876 7.876 8.005 -0.129 RESID 54 (S): N 122.251 122.251 116.658 5.593 RESID 54 (S): HA 4.959 4.959 4.803 0.156 RESID 54 (S): CA 54.724 54.724 57.231 -2.507 RESID 54 (S): CB 64.417 64.417 65.977 -1.560 RESID 54 (S): H 8.650 8.650 8.671 -0.021 RESID 55 (I): N 123.973 123.973 122.600 1.373 RESID 55 (I): HA 4.901 4.901 4.282 0.619 RESID 55 (I): CA 58.868 58.868 59.214 -0.346 RESID 55 (I): CB 41.418 41.418 39.282 2.135 RESID 55 (I): H 9.082 9.082 8.396 0.686 RESID 56 (S): N 119.539 119.539 121.007 -1.468 RESID 56 (S): HA 4.387 4.387 3.914 0.473 RESID 56 (S): CA 56.626 56.626 56.660 -0.034 RESID 56 (S): CB 63.106 63.106 65.082 -1.976 RESID 56 (S): H 7.905 7.905 7.999 -0.094 RESID 57 (N): N 124.209 124.209 123.864 0.345 RESID 57 (N): HA 5.019 5.019 4.950 0.069 RESID 57 (N): CA 52.469 52.469 53.494 -1.025 RESID 57 (N): CB 40.090 40.090 40.184 -0.094 RESID 57 (N): H 8.945 8.945 8.703 0.242 RESID 58 (A): N 124.300 124.300 119.371 4.929 RESID 58 (A): HA 4.133 4.133 4.570 -0.437 RESID 58 (A): CA 51.287 51.287 52.060 -0.773 RESID 58 (A): CB 18.354 18.354 19.924 -1.570 RESID 58 (A): H 8.150 8.150 7.548 0.602 RESID 59 (S): N 113.299 113.299 115.343 -2.044 RESID 59 (S): HA 4.698 4.698 4.180 0.518 RESID 59 (S): CA 60.003 60.003 60.328 -0.325 RESID 59 (S): CB 62.574 62.574 63.245 -0.671 RESID 59 (S): H 8.377 8.377 8.550 -0.173 RESID 60 (D): N 116.275 116.275 116.272 0.003 RESID 60 (D): HA 4.662 4.662 4.762 -0.100 RESID 60 (D): CA 52.759 52.759 54.746 -1.987 RESID 60 (D): CB 39.712 39.712 41.527 -1.815 RESID 60 (D): H 8.311 8.311 8.534 -0.223 RESID 61 (S): N 112.649 112.649 112.775 -0.126 RESID 61 (S): HA 4.630 4.630 4.418 0.212 RESID 61 (S): CA 56.180 56.180 58.466 -2.286 RESID 61 (S): CB 61.843 61.843 63.367 -1.524 RESID 61 (S): H 7.588 7.588 7.720 -0.132 RESID 62 (H): N 119.790 119.790 124.428 -4.638 RESID 62 (H): HA 4.047 4.047 4.659 -0.612 RESID 62 (H): CA 56.919 56.919 57.810 -0.891 RESID 62 (H): CB 27.524 27.524 30.664 -3.140 RESID 62 (H): H 8.030 8.030 8.121 -0.091 RESID 63 (G): N 113.301 113.301 107.934 5.367 RESID 63 (G): CA 43.653 43.653 44.561 -0.908 RESID 63 (G): H 8.733 8.733 8.083 0.650 RESID 64 (L): N 120.664 120.664 115.222 5.442 RESID 64 (L): HA 4.386 4.386 5.150 -0.764 RESID 64 (L): CA 54.893 54.893 54.649 0.244 RESID 64 (L): CB 41.463 41.463 45.352 -3.889 RESID 64 (L): H 7.679 7.679 8.926 -1.247 RESID 65 (A): N 108.347 108.347 120.531 -12.184 RESID 65 (A): HA 5.402 5.402 4.660 0.742 RESID 65 (A): CA 49.267 49.267 51.475 -2.208 RESID 65 (A): CB 21.555 21.555 21.715 -0.160 RESID 65 (A): H 9.874 9.874 8.417 1.457 RESID 66 (S): N 115.951 115.951 118.844 -2.893 RESID 66 (S): HA 4.909 4.909 5.029 -0.120 RESID 66 (S): CA 56.645 56.645 55.983 0.662 RESID 66 (S): CB 63.823 63.823 65.828 -2.005 RESID 66 (S): H 8.938 8.938 8.643 0.295 RESID 67 (T): N 113.595 113.595 116.673 -3.078 RESID 67 (T): HA 4.649 4.649 4.666 -0.017 RESID 67 (T): CA 59.216 59.216 61.002 -1.786 RESID 67 (T): CB 69.006 69.006 71.413 -2.407 RESID 67 (T): H 8.258 8.258 8.264 -0.006 RESID 68 (L): N 124.152 124.152 122.312 1.840 RESID 68 (L): HA 4.356 4.356 4.612 -0.256 RESID 68 (L): CA 55.112 55.112 55.017 0.095 RESID 68 (L): CB 42.915 42.915 41.755 1.160 RESID 68 (L): H 8.616 8.616 8.770 -0.154 RESID 69 (N): N 115.821 115.821 115.770 0.051 RESID 69 (N): HA 4.644 4.644 4.844 -0.200 RESID 69 (N): CA 51.456 51.456 51.316 0.141 RESID 69 (N): CB 42.306 42.306 40.944 1.361 RESID 69 (N): H 7.965 7.965 7.738 0.227 RESID 70 (Q): N 114.564 114.564 116.917 -2.353 RESID 70 (Q): HA 3.925 3.925 4.653 -0.728 RESID 70 (Q): CA 55.237 55.237 55.000 0.237 RESID 70 (Q): CB 29.006 29.006 28.552 0.454 RESID 70 (Q): H 8.287 8.287 8.598 -0.311 RESID 71 (G): N 108.006 108.006 108.438 -0.432 RESID 71 (G): CA 43.686 43.686 44.828 -1.142 RESID 71 (G): H 8.520 8.520 7.900 0.620 RESID 72 (N): N 117.784 117.784 117.596 0.188 RESID 72 (N): HA 5.473 5.473 4.967 0.506 RESID 72 (N): CA 51.691 51.691 52.470 -0.779 RESID 72 (N): CB 39.896 39.896 41.202 -1.306 RESID 72 (N): H 8.420 8.420 8.366 0.054 RESID 73 (V): N 115.849 115.849 121.379 -5.530 RESID 73 (V): HA 4.531 4.531 4.465 0.066 RESID 73 (V): CA 58.975 58.975 59.565 -0.590 RESID 73 (V): CB 35.179 35.179 36.331 -1.152 RESID 73 (V): H 8.990 8.990 8.539 0.451 RESID 74 (K): N 123.196 123.196 124.803 -1.607 RESID 74 (K): HA 5.156 5.156 4.625 0.531 RESID 74 (K): CA 53.881 53.881 54.962 -1.081 RESID 74 (K): CB 33.597 33.597 33.635 -0.038 RESID 74 (K): H 8.716 8.716 8.477 0.239 RESID 75 (V): N 129.522 129.522 128.451 1.071 RESID 75 (V): HA 4.542 4.542 5.138 -0.596 RESID 75 (V): CA 60.816 60.816 60.703 0.113 RESID 75 (V): CB 32.483 32.483 33.751 -1.268 RESID 75 (V): H 8.975 8.975 8.692 0.283 RESID 76 (T): N 120.548 120.548 119.888 0.660 RESID 76 (T): HA 5.066 5.066 4.641 0.425 RESID 76 (T): CA 59.783 59.783 59.889 -0.106 RESID 76 (T): CB 70.733 70.733 70.805 -0.072 RESID 76 (T): H 8.650 8.650 8.398 0.252 RESID 77 (A): N 126.454 126.454 125.768 0.686 RESID 77 (A): HA 4.380 4.380 5.647 -1.267 RESID 77 (A): CA 48.430 48.430 50.357 -1.927 RESID 77 (A): CB 20.544 20.544 22.430 -1.886 RESID 77 (A): H 8.674 8.674 8.077 0.597 RESID 78 (S): N 113.568 113.568 117.404 -3.836 RESID 78 (S): HA 5.376 5.376 4.878 0.498 RESID 78 (S): CA 56.077 56.077 57.560 -1.483 RESID 78 (S): CB 65.730 65.730 66.256 -0.526 RESID 78 (S): H 8.117 8.117 8.356 -0.239 RESID 79 (I): N 121.071 121.071 124.042 -2.971 RESID 79 (I): HA 4.141 4.141 4.547 -0.406 RESID 79 (I): CA 61.124 61.124 60.522 0.602 RESID 79 (I): CB 38.809 38.809 41.325 -2.516 RESID 79 (I): H 8.446 8.446 7.743 0.703 RESID 80 (G): N 117.157 117.157 116.520 0.637 RESID 80 (G): CA 46.006 46.006 46.503 -0.497 RESID 80 (G): H 8.899 8.899 8.935 -0.036 RESID 81 (G): N 110.715 110.715 110.149 0.566 RESID 81 (G): CA 44.378 44.378 44.980 -0.602 RESID 81 (G): H 8.742 8.742 8.031 0.711 RESID 82 (I): N 124.113 124.113 122.419 1.694 RESID 82 (I): HA 4.200 4.200 4.117 0.083 RESID 82 (I): CA 59.033 59.033 60.495 -1.462 RESID 82 (I): CB 36.777 36.777 38.207 -1.430 RESID 82 (I): H 8.188 8.188 8.002 0.186 RESID 83 (Q): N 122.455 122.455 122.518 -0.063 RESID 83 (Q): HA 5.395 5.395 4.635 0.760 RESID 83 (Q): CA 53.020 53.020 54.215 -1.196 RESID 83 (Q): CB 32.515 32.515 33.071 -0.555 RESID 83 (Q): H 8.423 8.423 8.186 0.237 RESID 84 (G): N 111.437 111.437 107.472 3.965 RESID 84 (G): H 8.931 8.931 8.847 0.084 RESID 85 (S): N 113.878 113.878 114.034 -0.156 RESID 85 (S): HA 5.841 5.841 4.751 1.090 RESID 85 (S): CA 56.264 56.264 57.278 -1.014 RESID 85 (S): CB 66.946 66.946 66.064 0.882 RESID 85 (S): H 8.710 8.710 8.317 0.393 RESID 86 (T): N 115.389 115.389 115.419 -0.030 RESID 86 (T): HA 4.772 4.772 4.499 0.273 RESID 86 (T): CA 60.313 60.313 61.377 -1.064 RESID 86 (T): CB 69.852 69.852 71.630 -1.778 RESID 86 (T): H 8.854 8.854 8.634 0.220 RESID 87 (D): N 124.623 124.623 122.248 2.375 RESID 87 (D): HA 5.436 5.436 4.855 0.581 RESID 87 (D): CA 53.796 53.796 53.193 0.603 RESID 87 (D): CB 42.010 42.010 42.966 -0.956 RESID 87 (D): H 7.953 7.953 8.252 -0.299 RESID 88 (F): N 123.574 123.574 124.707 -1.133 RESID 88 (F): HA 4.931 4.931 5.352 -0.421 RESID 88 (F): CA 56.968 56.968 56.455 0.513 RESID 88 (F): CB 42.884 42.884 42.572 0.312 RESID 88 (F): H 9.094 9.094 8.456 0.638 RESID 89 (K): N 126.965 126.965 125.830 1.135 RESID 89 (K): HA 5.038 5.038 4.798 0.240 RESID 89 (K): CA 53.889 53.889 55.519 -1.630 RESID 89 (K): CB 34.669 34.669 34.588 0.081 RESID 89 (K): H 7.269 7.269 8.424 -1.155 RESID 90 (V): N 126.148 126.148 129.116 -2.968 RESID 90 (V): HA 5.011 5.011 5.317 -0.306 RESID 90 (V): CA 59.547 59.547 59.185 0.362 RESID 90 (V): CB 30.948 30.948 33.933 -2.985 RESID 90 (V): H 9.086 9.086 8.506 0.580 RESID 91 (T): N 120.505 120.505 121.806 -1.301 RESID 91 (T): HA 4.568 4.568 4.752 -0.184 RESID 91 (T): CA 59.348 59.348 59.941 -0.593 RESID 91 (T): CB 68.970 68.970 70.922 -1.952 RESID 91 (T): H 8.757 8.757 8.273 0.484 N HA C CA CB H RESID 3 (A): 0.806 -0.297 ----- 0.009 -1.935 0.512 RESID 4 (A): 1.742 -0.053 ----- -1.173 -0.842 -0.197 RESID 5 (L): 1.479 -0.632 ----- -1.524 -0.923 -0.057 RESID 6 (V): 4.777 -0.091 ----- -0.410 -1.166 1.115 RESID 7 (S): -1.831 -0.416 ----- -1.517 -2.215 -0.021 RESID 8 (I): 2.863 -0.387 ----- -0.444 -0.963 0.157 RESID 9 (S): 1.629 0.017 ----- -1.832 1.105 0.272 RESID 10 (V): 5.769 0.031 ----- 1.350 -1.299 0.579 RESID 11 (S): 0.580 ----- ----- ----- 1.151 0.485 RESID 12 (P): ----- 0.035 ----- -1.892 1.730 ----- RESID 13 (T): -2.324 0.277 ----- -1.258 -0.697 0.327 RESID 14 (N): 0.426 -0.126 ----- 0.949 -1.474 -0.039 RESID 15 (S): -2.266 -0.019 ----- -1.431 -1.409 1.586 RESID 16 (T): -1.920 0.024 ----- -1.931 0.068 -0.353 RESID 17 (V): -1.654 -0.190 ----- -0.728 -0.104 -0.952 RESID 18 (A): -1.419 -0.118 ----- -1.207 -0.557 -0.530 RESID 19 (K): -1.602 -0.542 ----- 0.270 -0.849 -0.247 RESID 20 (G): 2.950 ----- ----- -1.805 ----- -0.132 RESID 21 (L): -0.602 0.033 ----- -1.244 -4.955 0.250 RESID 22 (Q): -2.215 -0.022 ----- -0.211 -0.792 -0.070 RESID 23 (E): -3.070 -0.013 ----- -1.813 -0.307 -0.387 RESID 24 (N): 2.431 -0.005 ----- -0.934 0.483 0.818 RESID 25 (F): -1.347 -0.243 ----- -0.173 -3.901 -0.806 RESID 26 (K): -5.643 1.043 ----- -1.139 -0.379 1.454 RESID 27 (A): -2.510 0.072 ----- -2.096 -0.454 0.897 RESID 28 (T): ----- 0.216 ----- -0.515 -1.462 0.648 RESID 29 (G): 1.862 ----- ----- 0.540 ----- 0.547 RESID 30 (I): 0.367 0.083 ----- 0.574 -4.145 -0.644 RESID 31 (F): 3.118 0.382 ----- -0.083 -1.278 -0.372 RESID 32 (T): -2.630 0.294 ----- -1.027 -0.230 0.571 RESID 33 (D): -1.073 -0.077 ----- -1.836 -1.671 -0.692 RESID 34 (N): -0.903 -0.025 ----- -0.149 -0.237 0.396 RESID 35 (S): 0.710 -0.258 ----- 0.652 -0.328 -0.008 RESID 36 (N): -8.970 ----- ----- -2.646 1.955 -0.130 RESID 37 (S): -3.948 0.000 ----- -0.400 -1.839 -0.277 RESID 38 (D): 1.791 0.245 ----- 1.242 -1.190 0.354 RESID 39 (I): 5.092 1.094 ----- -2.139 2.132 0.428 RESID 40 (T): 8.129 0.192 ----- ----- -0.463 0.354 RESID 41 (D): -5.084 -1.119 ----- -0.789 -2.001 0.017 RESID 42 (Q): -0.484 0.082 ----- -0.621 2.977 0.460 RESID 43 (V): -13.297 0.016 ----- -4.769 -0.915 -1.575 RESID 44 (T): -7.583 0.004 ----- -1.004 -0.100 -0.012 RESID 45 (W): 6.436 -0.116 ----- 0.409 -0.330 2.344 RESID 46 (D): -0.634 -0.159 ----- -1.286 -0.558 1.317 RESID 47 (S): -3.885 -0.331 ----- -2.760 -0.359 -0.022 RESID 48 (S): -0.317 -0.114 ----- -0.343 -1.663 -0.179 RESID 49 (N): -0.009 0.357 ----- -1.266 0.021 -0.408 RESID 50 (T): 4.118 0.274 ----- -3.590 -2.230 0.528 RESID 51 (D): 1.527 -0.184 ----- 0.138 -2.961 0.166 RESID 52 (I): -2.337 -0.407 ----- 0.407 -0.654 -0.608 RESID 53 (L): -4.553 0.223 ----- -0.399 0.439 -0.129 RESID 54 (S): 5.593 0.156 ----- -2.507 -1.560 -0.021 RESID 55 (I): 1.373 0.619 ----- -0.346 2.135 0.686 RESID 56 (S): -1.468 0.473 ----- -0.034 -1.976 -0.094 RESID 57 (N): 0.345 0.069 ----- -1.025 -0.094 0.242 RESID 58 (A): 4.929 -0.437 ----- -0.773 -1.570 0.602 RESID 59 (S): -2.044 0.518 ----- -0.325 -0.671 -0.173 RESID 60 (D): 0.003 -0.100 ----- -1.987 -1.815 -0.223 RESID 61 (S): -0.126 0.212 ----- -2.286 -1.524 -0.132 RESID 62 (H): -4.638 -0.612 ----- -0.891 -3.140 -0.091 RESID 63 (G): 5.367 ----- ----- -0.908 ----- 0.650 RESID 64 (L): 5.442 -0.764 ----- 0.244 -3.889 -1.247 RESID 65 (A): -12.184 0.742 ----- -2.208 -0.160 1.457 RESID 66 (S): -2.893 -0.120 ----- 0.662 -2.005 0.295 RESID 67 (T): -3.078 -0.017 ----- -1.786 -2.407 -0.006 RESID 68 (L): 1.840 -0.256 ----- 0.095 1.160 -0.154 RESID 69 (N): 0.051 -0.200 ----- 0.141 1.361 0.227 RESID 70 (Q): -2.353 -0.728 ----- 0.237 0.454 -0.311 RESID 71 (G): -0.432 ----- ----- -1.142 ----- 0.620 RESID 72 (N): 0.188 0.506 ----- -0.779 -1.306 0.054 RESID 73 (V): -5.530 0.066 ----- -0.590 -1.152 0.451 RESID 74 (K): -1.607 0.531 ----- -1.081 -0.038 0.239 RESID 75 (V): 1.071 -0.596 ----- 0.113 -1.268 0.283 RESID 76 (T): 0.660 0.425 ----- -0.106 -0.072 0.252 RESID 77 (A): 0.686 -1.267 ----- -1.927 -1.886 0.597 RESID 78 (S): -3.836 0.498 ----- -1.483 -0.526 -0.239 RESID 79 (I): -2.971 -0.406 ----- 0.602 -2.516 0.703 RESID 80 (G): 0.637 ----- ----- -0.497 ----- -0.036 RESID 81 (G): 0.566 ----- ----- -0.602 ----- 0.711 RESID 82 (I): 1.694 0.083 ----- -1.462 -1.430 0.186 RESID 83 (Q): -0.063 0.760 ----- -1.196 -0.555 0.237 RESID 84 (G): 3.965 ----- ----- ----- ----- 0.084 RESID 85 (S): -0.156 1.090 ----- -1.014 0.882 0.393 RESID 86 (T): -0.030 0.273 ----- -1.064 -1.778 0.220 RESID 87 (D): 2.375 0.581 ----- 0.603 -0.956 -0.299 RESID 88 (F): -1.133 -0.421 ----- 0.513 0.312 0.638 RESID 89 (K): 1.135 0.240 ----- -1.630 0.081 -1.155 RESID 90 (V): -2.968 -0.306 ----- 0.362 -2.985 0.580 RESID 91 (T): -1.301 -0.184 ----- -0.593 -1.952 0.484 DATA CS_STAT_INFO N RMS: 3.652 ppm Count: 87 Average Difference: 0.418 +/- 3.649 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 94 Average Difference: 0.038 +/- 0.488 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 87 Average Difference: 0.829 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.666 ppm Count: 83 Average Difference: 0.870 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 88 Average Difference: -0.164 +/- 0.608 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.503 -0.226 RESID 2 (P): CA 61.221 61.221 62.764 -1.543 RESID 2 (P): CB 31.416 31.416 32.374 -0.958 RESID 3 (A): N 123.804 123.804 125.622 -1.818 RESID 3 (A): HA 4.206 4.206 4.328 -0.122 RESID 3 (A): CA 51.395 51.395 51.151 0.244 RESID 3 (A): CB 18.840 18.840 17.956 0.884 RESID 3 (A): H 8.647 8.647 8.119 0.528 RESID 4 (A): N 124.058 124.058 126.448 -2.390 RESID 4 (A): HA 4.709 4.709 4.546 0.163 RESID 4 (A): CA 50.022 50.022 50.871 -0.849 RESID 4 (A): CB 19.897 19.897 20.122 -0.225 RESID 4 (A): H 8.239 8.239 7.810 0.429 RESID 5 (L): N 124.018 124.018 121.622 2.396 RESID 5 (L): HA 3.372 3.372 4.493 -1.121 RESID 5 (L): CA 55.008 55.008 56.975 -1.967 RESID 5 (L): CB 41.242 41.242 41.786 -0.544 RESID 5 (L): H 8.560 8.560 8.715 -0.155 RESID 6 (V): N 123.357 123.357 120.432 2.925 RESID 6 (V): HA 4.097 4.097 4.209 -0.112 RESID 6 (V): CA 62.340 62.340 62.592 -0.252 RESID 6 (V): CB 32.948 32.948 33.724 -0.776 RESID 6 (V): H 9.119 9.119 8.306 0.813 RESID 7 (S): N 112.137 112.137 113.528 -1.391 RESID 7 (S): HA 4.445 4.445 4.764 -0.319 RESID 7 (S): CA 56.349 56.349 57.703 -1.353 RESID 7 (S): CB 64.361 64.361 66.034 -1.673 RESID 7 (S): H 7.680 7.680 7.772 -0.092 RESID 8 (I): N 118.674 118.674 117.259 1.415 RESID 8 (I): HA 4.673 4.673 5.165 -0.492 RESID 8 (I): CA 59.146 59.146 59.118 0.028 RESID 8 (I): CB 41.674 41.674 42.272 -0.598 RESID 8 (I): H 8.354 8.354 8.151 0.203 RESID 9 (S): N 121.319 121.319 119.754 1.565 RESID 9 (S): HA 4.863 4.863 4.826 0.037 RESID 9 (S): CA 55.381 55.381 57.619 -2.238 RESID 9 (S): CB 64.243 64.243 63.311 0.932 RESID 9 (S): H 9.028 9.028 8.664 0.364 RESID 10 (V): N 127.509 127.509 121.602 5.907 RESID 10 (V): HA 5.050 5.050 4.578 0.472 RESID 10 (V): CA 60.912 60.912 60.274 0.638 RESID 10 (V): CB 33.387 33.387 34.852 -1.465 RESID 10 (V): H 8.911 8.911 8.434 0.477 RESID 11 (S): N 121.860 121.860 121.036 0.824 RESID 11 (S): CB 64.373 64.373 62.546 1.827 RESID 11 (S): H 9.206 9.206 8.302 0.904 RESID 12 (P): HA 4.704 4.704 4.700 0.004 RESID 12 (P): CA 60.899 60.899 62.735 -1.836 RESID 12 (P): CB 34.089 34.089 32.439 1.650 RESID 13 (T): N 116.137 116.137 117.211 -1.074 RESID 13 (T): HA 4.770 4.770 4.376 0.394 RESID 13 (T): CA 60.153 60.153 61.355 -1.202 RESID 13 (T): CB 69.426 69.426 70.123 -0.697 RESID 13 (T): H 8.679 8.679 8.431 0.248 RESID 14 (N): N 124.457 124.457 126.621 -2.164 RESID 14 (N): HA 4.695 4.695 4.827 -0.132 RESID 14 (N): CA 53.128 53.128 52.591 0.537 RESID 14 (N): CB 36.593 36.593 38.129 -1.536 RESID 14 (N): H 8.710 8.710 8.734 -0.024 RESID 15 (S): N 113.673 113.673 115.992 -2.319 RESID 15 (S): HA 4.648 4.648 4.644 0.004 RESID 15 (S): CA 55.644 55.644 56.745 -1.101 RESID 15 (S): CB 63.953 63.953 64.867 -0.914 RESID 15 (S): H 9.127 9.127 7.386 1.741 RESID 16 (T): N 113.579 113.579 115.879 -2.300 RESID 16 (T): HA 4.976 4.976 4.939 0.037 RESID 16 (T): CA 58.445 58.445 60.867 -2.422 RESID 16 (T): CB 70.534 70.534 70.412 0.122 RESID 16 (T): H 7.962 7.962 8.224 -0.262 RESID 17 (V): N 121.479 121.479 124.167 -2.688 RESID 17 (V): HA 4.320 4.320 4.512 -0.192 RESID 17 (V): CA 59.937 59.937 59.514 0.423 RESID 17 (V): CB 35.404 35.404 35.742 -0.339 RESID 17 (V): H 7.969 7.969 8.650 -0.681 RESID 18 (A): N 126.014 126.014 126.791 -0.777 RESID 18 (A): HA 4.175 4.175 4.289 -0.114 RESID 18 (A): CA 50.963 50.963 52.000 -1.037 RESID 18 (A): CB 18.922 18.922 19.575 -0.653 RESID 18 (A): H 7.756 7.756 8.371 -0.615 RESID 19 (K): N 119.741 119.741 122.880 -3.139 RESID 19 (K): HA 3.487 3.487 3.955 -0.468 RESID 19 (K): CA 57.772 57.772 57.654 0.118 RESID 19 (K): CB 31.602 31.602 32.768 -1.166 RESID 19 (K): H 7.892 7.892 7.809 0.083 RESID 20 (G): N 116.709 116.709 112.988 3.721 RESID 20 (G): CA 43.763 43.763 45.233 -1.470 RESID 20 (G): H 8.615 8.615 8.606 0.009 RESID 21 (L): N 123.004 123.004 120.942 2.062 RESID 21 (L): HA 4.588 4.588 4.830 -0.242 RESID 21 (L): CA 53.365 53.365 53.694 -0.329 RESID 21 (L): CB 40.962 40.962 47.077 -6.115 RESID 21 (L): H 8.013 8.013 8.144 -0.131 RESID 22 (Q): N 117.503 117.503 120.337 -2.834 RESID 22 (Q): HA 5.128 5.128 5.178 -0.050 RESID 22 (Q): CA 53.669 53.669 54.461 -0.792 RESID 22 (Q): CB 30.914 30.914 31.720 -0.806 RESID 22 (Q): H 8.223 8.223 8.499 -0.276 RESID 23 (E): N 118.126 118.126 125.658 -7.532 RESID 23 (E): HA 4.563 4.563 4.656 -0.093 RESID 23 (E): CA 52.867 52.867 54.891 -2.024 RESID 23 (E): CB 32.874 32.874 32.036 0.838 RESID 23 (E): H 8.188 8.188 8.618 -0.430 RESID 24 (N): N 125.841 125.841 124.491 1.350 RESID 24 (N): HA 4.778 4.778 5.004 -0.226 RESID 24 (N): CA 52.511 52.511 53.473 -0.962 RESID 24 (N): CB 39.746 39.746 39.516 0.230 RESID 24 (N): H 9.390 9.390 8.799 0.591 RESID 25 (F): N 122.824 122.824 125.797 -2.973 RESID 25 (F): HA 4.651 4.651 4.722 -0.071 RESID 25 (F): CA 57.123 57.123 57.303 -0.180 RESID 25 (F): CB 39.059 39.059 42.486 -3.428 RESID 25 (F): H 8.061 8.061 8.794 -0.733 RESID 26 (K): N 119.114 119.114 123.077 -3.963 RESID 26 (K): HA 5.244 5.244 4.399 0.845 RESID 26 (K): CA 52.976 52.976 55.097 -2.121 RESID 26 (K): CB 34.661 34.661 36.366 -1.705 RESID 26 (K): H 9.255 9.255 7.355 1.900 RESID 27 (A): N 125.583 125.583 125.793 -0.210 RESID 27 (A): HA 5.262 5.262 5.315 -0.053 RESID 27 (A): CA 48.817 48.817 50.561 -1.744 RESID 27 (A): CB 21.160 21.160 22.372 -1.212 RESID 27 (A): H 9.120 9.120 8.275 0.845 RESID 28 (T): HA 4.837 4.837 4.630 0.207 RESID 28 (T): CA 60.566 60.566 60.985 -0.419 RESID 28 (T): CB 69.478 69.478 70.121 -0.643 RESID 28 (T): H 9.062 9.062 8.249 0.813 RESID 29 (G): N 115.789 115.789 113.472 2.317 RESID 29 (G): CA 44.316 44.316 43.826 0.490 RESID 29 (G): H 9.662 9.662 9.010 0.652 RESID 30 (I): N 123.084 123.084 121.771 1.313 RESID 30 (I): HA 4.778 4.778 4.213 0.565 RESID 30 (I): CA 59.388 59.388 58.375 1.013 RESID 30 (I): CB 36.883 36.883 40.296 -3.413 RESID 30 (I): H 7.914 7.914 8.430 -0.516 RESID 31 (F): N 125.209 125.209 120.969 4.240 RESID 31 (F): HA 5.370 5.370 5.204 0.166 RESID 31 (F): CA 56.487 56.487 55.779 0.708 RESID 31 (F): CB 41.153 41.153 42.150 -0.997 RESID 31 (F): H 8.316 8.316 8.227 0.089 RESID 32 (T): N 113.842 113.842 117.501 -3.659 RESID 32 (T): HA 4.404 4.404 4.220 0.184 RESID 32 (T): CA 64.157 64.157 65.652 -1.495 RESID 32 (T): CB 68.540 68.540 69.025 -0.485 RESID 32 (T): H 9.335 9.335 8.822 0.513 RESID 33 (D): N 118.799 118.799 120.172 -1.373 RESID 33 (D): HA 4.621 4.621 4.650 -0.029 RESID 33 (D): CA 51.963 51.963 53.340 -1.377 RESID 33 (D): CB 38.494 38.494 40.106 -1.612 RESID 33 (D): H 7.689 7.689 8.339 -0.650 RESID 34 (N): N 112.993 112.993 114.069 -1.076 RESID 34 (N): HA 4.348 4.348 4.342 0.006 RESID 34 (N): CA 54.346 54.346 54.717 -0.371 RESID 34 (N): CB 36.490 36.490 36.572 -0.082 RESID 34 (N): H 8.370 8.370 8.018 0.352 RESID 35 (S): N 115.543 115.543 115.298 0.245 RESID 35 (S): HA 4.413 4.413 4.644 -0.231 RESID 35 (S): CA 57.882 57.882 57.728 0.154 RESID 35 (S): CB 63.770 63.770 64.524 -0.754 RESID 35 (S): H 7.990 7.990 7.947 0.043 RESID 36 (N): N 116.051 116.051 124.027 -7.976 RESID 36 (N): CA 50.674 50.674 52.596 -1.922 RESID 36 (N): CB 41.799 41.799 39.663 2.136 RESID 36 (N): H 8.518 8.518 8.628 -0.110 RESID 37 (S): N 113.191 113.191 117.607 -4.416 RESID 37 (S): HA 4.715 4.715 4.694 0.021 RESID 37 (S): CA 56.801 56.801 57.358 -0.557 RESID 37 (S): CB 64.872 64.872 66.897 -2.025 RESID 37 (S): H 8.667 8.667 8.954 -0.287 RESID 38 (D): N 123.961 123.961 121.398 2.563 RESID 38 (D): HA 4.987 4.987 4.628 0.359 RESID 38 (D): CA 54.201 54.201 53.269 0.932 RESID 38 (D): CB 39.929 39.929 41.125 -1.196 RESID 38 (D): H 8.848 8.848 8.496 0.352 RESID 39 (I): N 121.217 121.217 115.700 5.517 RESID 39 (I): HA 4.871 4.871 3.793 1.078 RESID 39 (I): CA 59.707 59.707 61.895 -2.188 RESID 39 (I): CB 37.086 37.086 35.105 1.981 RESID 39 (I): H 8.815 8.815 8.401 0.414 RESID 40 (T): N 122.868 122.868 115.165 7.703 RESID 40 (T): HA 4.288 4.288 4.141 0.147 RESID 40 (T): CB 68.527 68.527 68.981 -0.454 RESID 40 (T): H 8.679 8.679 8.153 0.526 RESID 41 (D): N 114.082 114.082 119.323 -5.241 RESID 41 (D): HA 3.698 3.698 4.796 -1.098 RESID 41 (D): CA 53.478 53.478 54.559 -1.081 RESID 41 (D): CB 38.718 38.718 40.981 -2.263 RESID 41 (D): H 8.539 8.539 8.542 -0.003 RESID 42 (Q): N 117.086 117.086 117.241 -0.155 RESID 42 (Q): HA 4.151 4.151 4.073 0.078 RESID 42 (Q): CA 55.536 55.536 55.949 -0.413 RESID 42 (Q): CB 30.216 30.216 27.044 3.172 RESID 42 (Q): H 7.718 7.718 7.306 0.412 RESID 43 (V): N 109.916 109.916 122.331 -12.415 RESID 43 (V): HA 4.089 4.089 4.120 -0.030 RESID 43 (V): CA 58.840 58.840 63.182 -4.343 RESID 43 (V): CB 31.273 31.273 32.068 -0.795 RESID 43 (V): H 6.902 6.902 8.349 -1.447 RESID 44 (T): N 116.273 116.273 126.846 -10.573 RESID 44 (T): HA 4.315 4.315 4.686 -0.371 RESID 44 (T): CA 61.651 61.651 62.130 -0.479 RESID 44 (T): CB 68.890 68.890 69.143 -0.253 RESID 44 (T): H 8.787 8.787 8.450 0.337 RESID 45 (W): N 132.098 132.098 126.372 5.726 RESID 45 (W): HA 5.245 5.245 5.459 -0.214 RESID 45 (W): CA 55.387 55.387 54.316 1.071 RESID 45 (W): CB 30.077 30.077 31.102 -1.024 RESID 45 (W): H 10.351 10.351 8.462 1.889 RESID 46 (D): N 121.897 121.897 120.857 1.040 RESID 46 (D): HA 4.857 4.857 4.574 0.282 RESID 46 (D): CA 52.797 52.797 53.743 -0.946 RESID 46 (D): CB 45.075 45.075 44.657 0.418 RESID 46 (D): H 9.471 9.471 8.273 1.198 RESID 47 (S): N 113.803 113.803 116.580 -2.777 RESID 47 (S): HA 5.043 5.043 4.951 0.092 RESID 47 (S): CA 53.059 53.059 56.540 -3.481 RESID 47 (S): CB 64.880 64.880 64.289 0.591 RESID 47 (S): H 8.502 8.502 8.335 0.167 RESID 48 (S): N 119.614 119.614 119.941 -0.327 RESID 48 (S): HA 4.264 4.264 4.296 -0.032 RESID 48 (S): CA 59.404 59.404 59.667 -0.263 RESID 48 (S): CB 62.026 62.026 63.529 -1.503 RESID 48 (S): H 8.517 8.517 8.531 -0.014 RESID 49 (N): N 118.259 118.259 116.363 1.896 RESID 49 (N): HA 4.898 4.898 4.456 0.442 RESID 49 (N): CA 52.841 52.841 54.417 -1.576 RESID 49 (N): CB 37.720 37.720 38.516 -0.796 RESID 49 (N): H 7.816 7.816 7.681 0.135 RESID 50 (T): N 119.289 119.289 110.075 9.214 RESID 50 (T): HA 4.541 4.541 4.500 0.041 RESID 50 (T): CA 62.137 62.137 63.347 -1.210 RESID 50 (T): CB 67.100 67.100 70.345 -3.245 RESID 50 (T): H 9.049 9.049 8.440 0.609 RESID 51 (D): N 118.825 118.825 120.863 -2.038 RESID 51 (D): HA 4.586 4.586 4.776 -0.190 RESID 51 (D): CA 54.690 54.690 54.718 -0.028 RESID 51 (D): CB 39.658 39.658 44.052 -4.394 RESID 51 (D): H 8.251 8.251 8.016 0.235 RESID 52 (I): N 118.411 118.411 120.048 -1.637 RESID 52 (I): HA 3.925 3.925 4.279 -0.354 RESID 52 (I): CA 61.681 61.681 61.040 0.641 RESID 52 (I): CB 38.896 38.896 40.446 -1.550 RESID 52 (I): H 7.169 7.169 7.916 -0.747 RESID 53 (L): N 120.128 120.128 128.576 -8.448 RESID 53 (L): HA 5.021 5.021 4.935 0.086 RESID 53 (L): CA 53.281 53.281 54.159 -0.878 RESID 53 (L): CB 46.405 46.405 45.051 1.354 RESID 53 (L): H 7.876 7.876 8.015 -0.139 RESID 54 (S): N 122.251 122.251 119.536 2.715 RESID 54 (S): HA 4.959 4.959 4.855 0.104 RESID 54 (S): CA 54.724 54.724 57.175 -2.451 RESID 54 (S): CB 64.417 64.417 65.782 -1.365 RESID 54 (S): H 8.650 8.650 8.737 -0.087 RESID 55 (I): N 123.973 123.973 121.235 2.738 RESID 55 (I): HA 4.901 4.901 4.758 0.143 RESID 55 (I): CA 58.868 58.868 59.126 -0.258 RESID 55 (I): CB 41.418 41.418 40.250 1.168 RESID 55 (I): H 9.082 9.082 8.232 0.850 RESID 56 (S): N 119.539 119.539 122.960 -3.421 RESID 56 (S): HA 4.387 4.387 4.709 -0.322 RESID 56 (S): CA 56.626 56.626 57.190 -0.564 RESID 56 (S): CB 63.106 63.106 65.206 -2.100 RESID 56 (S): H 7.905 7.905 8.404 -0.499 RESID 57 (N): N 124.209 124.209 124.298 -0.089 RESID 57 (N): HA 5.019 5.019 5.269 -0.250 RESID 57 (N): CA 52.469 52.469 53.813 -1.344 RESID 57 (N): CB 40.090 40.090 39.245 0.845 RESID 57 (N): H 8.945 8.945 8.840 0.105 RESID 58 (A): N 124.300 124.300 126.139 -1.839 RESID 58 (A): HA 4.133 4.133 4.498 -0.365 RESID 58 (A): CA 51.287 51.287 52.798 -1.511 RESID 58 (A): CB 18.354 18.354 19.325 -0.971 RESID 58 (A): H 8.150 8.150 8.293 -0.143 RESID 59 (S): N 113.299 113.299 115.246 -1.947 RESID 59 (S): HA 4.698 4.698 4.192 0.506 RESID 59 (S): CA 60.003 60.003 60.921 -0.918 RESID 59 (S): CB 62.574 62.574 63.426 -0.852 RESID 59 (S): H 8.377 8.377 8.587 -0.210 RESID 60 (D): N 116.275 116.275 116.489 -0.214 RESID 60 (D): HA 4.662 4.662 4.694 -0.032 RESID 60 (D): CA 52.759 52.759 53.993 -1.234 RESID 60 (D): CB 39.712 39.712 42.106 -2.394 RESID 60 (D): H 8.311 8.311 8.003 0.308 RESID 61 (S): N 112.649 112.649 111.789 0.860 RESID 61 (S): HA 4.630 4.630 4.369 0.261 RESID 61 (S): CA 56.180 56.180 59.472 -3.292 RESID 61 (S): CB 61.843 61.843 61.434 0.409 RESID 61 (S): H 7.588 7.588 8.095 -0.507 RESID 62 (H): N 119.790 119.790 115.590 4.200 RESID 62 (H): HA 4.047 4.047 4.608 -0.561 RESID 62 (H): CA 56.919 56.919 55.553 1.365 RESID 62 (H): CB 27.524 27.524 30.410 -2.886 RESID 62 (H): H 8.030 8.030 7.709 0.321 RESID 63 (G): N 113.301 113.301 107.881 5.420 RESID 63 (G): CA 43.653 43.653 44.639 -0.986 RESID 63 (G): H 8.733 8.733 8.704 0.029 RESID 64 (L): N 120.664 120.664 126.347 -5.683 RESID 64 (L): HA 4.386 4.386 4.949 -0.563 RESID 64 (L): CA 54.893 54.893 55.167 -0.274 RESID 64 (L): CB 41.463 41.463 45.592 -4.129 RESID 64 (L): H 7.679 7.679 8.185 -0.506 RESID 65 (A): N 108.347 108.347 125.991 -17.644 RESID 65 (A): HA 5.402 5.402 4.687 0.715 RESID 65 (A): CA 49.267 49.267 50.572 -1.304 RESID 65 (A): CB 21.555 21.555 20.621 0.934 RESID 65 (A): H 9.874 9.874 8.927 0.947 RESID 66 (S): N 115.951 115.951 122.492 -6.541 RESID 66 (S): HA 4.909 4.909 5.046 -0.137 RESID 66 (S): CA 56.645 56.645 57.134 -0.489 RESID 66 (S): CB 63.823 63.823 64.101 -0.278 RESID 66 (S): H 8.938 8.938 8.696 0.242 RESID 67 (T): N 113.595 113.595 120.376 -6.781 RESID 67 (T): HA 4.649 4.649 4.703 -0.054 RESID 67 (T): CA 59.216 59.216 61.268 -2.052 RESID 67 (T): CB 69.006 69.006 70.540 -1.534 RESID 67 (T): H 8.258 8.258 8.951 -0.693 RESID 68 (L): N 124.152 124.152 123.045 1.107 RESID 68 (L): HA 4.356 4.356 4.617 -0.261 RESID 68 (L): CA 55.112 55.112 54.886 0.226 RESID 68 (L): CB 42.915 42.915 42.896 0.019 RESID 68 (L): H 8.616 8.616 8.012 0.604 RESID 69 (N): N 115.821 115.821 117.807 -1.986 RESID 69 (N): HA 4.644 4.644 4.771 -0.127 RESID 69 (N): CA 51.456 51.456 52.025 -0.569 RESID 69 (N): CB 42.306 42.306 39.455 2.851 RESID 69 (N): H 7.965 7.965 7.930 0.035 RESID 70 (Q): N 114.564 114.564 115.080 -0.516 RESID 70 (Q): HA 3.925 3.925 4.712 -0.786 RESID 70 (Q): CA 55.237 55.237 54.797 0.440 RESID 70 (Q): CB 29.006 29.006 29.351 -0.344 RESID 70 (Q): H 8.287 8.287 8.615 -0.328 RESID 71 (G): N 108.006 108.006 109.012 -1.006 RESID 71 (G): CA 43.686 43.686 45.296 -1.610 RESID 71 (G): H 8.520 8.520 8.195 0.325 RESID 72 (N): N 117.784 117.784 119.426 -1.642 RESID 72 (N): HA 5.473 5.473 5.124 0.349 RESID 72 (N): CA 51.691 51.691 52.443 -0.752 RESID 72 (N): CB 39.896 39.896 41.167 -1.271 RESID 72 (N): H 8.420 8.420 8.430 -0.010 RESID 73 (V): N 115.849 115.849 114.531 1.318 RESID 73 (V): HA 4.531 4.531 4.616 -0.085 RESID 73 (V): CA 58.975 58.975 59.877 -0.902 RESID 73 (V): CB 35.179 35.179 35.805 -0.626 RESID 73 (V): H 8.990 8.990 9.191 -0.201 RESID 74 (K): N 123.196 123.196 124.853 -1.657 RESID 74 (K): HA 5.156 5.156 4.610 0.546 RESID 74 (K): CA 53.881 53.881 54.918 -1.037 RESID 74 (K): CB 33.597 33.597 33.202 0.395 RESID 74 (K): H 8.716 8.716 8.593 0.123 RESID 75 (V): N 129.522 129.522 129.444 0.078 RESID 75 (V): HA 4.542 4.542 4.742 -0.200 RESID 75 (V): CA 60.816 60.816 61.317 -0.501 RESID 75 (V): CB 32.483 32.483 32.519 -0.036 RESID 75 (V): H 8.975 8.975 8.293 0.682 RESID 76 (T): N 120.548 120.548 122.208 -1.660 RESID 76 (T): HA 5.066 5.066 4.829 0.237 RESID 76 (T): CA 59.783 59.783 60.808 -1.025 RESID 76 (T): CB 70.733 70.733 70.583 0.150 RESID 76 (T): H 8.650 8.650 8.347 0.303 RESID 77 (A): N 126.454 126.454 126.612 -0.158 RESID 77 (A): HA 4.380 4.380 5.099 -0.719 RESID 77 (A): CA 48.430 48.430 50.693 -2.263 RESID 77 (A): CB 20.544 20.544 22.502 -1.958 RESID 77 (A): H 8.674 8.674 9.014 -0.340 RESID 78 (S): N 113.568 113.568 117.251 -3.683 RESID 78 (S): HA 5.376 5.376 4.982 0.394 RESID 78 (S): CA 56.077 56.077 57.946 -1.869 RESID 78 (S): CB 65.730 65.730 66.037 -0.307 RESID 78 (S): H 8.117 8.117 8.360 -0.243 RESID 79 (I): N 121.071 121.071 124.304 -3.233 RESID 79 (I): HA 4.141 4.141 4.537 -0.396 RESID 79 (I): CA 61.124 61.124 60.283 0.841 RESID 79 (I): CB 38.809 38.809 40.473 -1.664 RESID 79 (I): H 8.446 8.446 7.853 0.593 RESID 80 (G): N 117.157 117.157 116.912 0.245 RESID 80 (G): CA 46.006 46.006 46.417 -0.411 RESID 80 (G): H 8.899 8.899 8.951 -0.052 RESID 81 (G): N 110.715 110.715 110.634 0.081 RESID 81 (G): CA 44.378 44.378 44.865 -0.487 RESID 81 (G): H 8.742 8.742 8.099 0.643 RESID 82 (I): N 124.113 124.113 121.413 2.700 RESID 82 (I): HA 4.200 4.200 4.158 0.042 RESID 82 (I): CA 59.033 59.033 59.947 -0.914 RESID 82 (I): CB 36.777 36.777 37.932 -1.155 RESID 82 (I): H 8.188 8.188 8.116 0.072 RESID 83 (Q): N 122.455 122.455 121.330 1.125 RESID 83 (Q): HA 5.395 5.395 4.623 0.772 RESID 83 (Q): CA 53.020 53.020 54.220 -1.200 RESID 83 (Q): CB 32.515 32.515 33.035 -0.520 RESID 83 (Q): H 8.423 8.423 8.223 0.200 RESID 84 (G): N 111.437 111.437 108.241 3.196 RESID 84 (G): H 8.931 8.931 9.071 -0.140 RESID 85 (S): N 113.878 113.878 117.364 -3.486 RESID 85 (S): HA 5.841 5.841 5.101 0.740 RESID 85 (S): CA 56.264 56.264 57.135 -0.871 RESID 85 (S): CB 66.946 66.946 65.664 1.282 RESID 85 (S): H 8.710 8.710 8.442 0.268 RESID 86 (T): N 115.389 115.389 116.383 -0.994 RESID 86 (T): HA 4.772 4.772 4.925 -0.153 RESID 86 (T): CA 60.313 60.313 61.441 -1.127 RESID 86 (T): CB 69.852 69.852 72.061 -2.209 RESID 86 (T): H 8.854 8.854 8.420 0.434 RESID 87 (D): N 124.623 124.623 122.607 2.016 RESID 87 (D): HA 5.436 5.436 4.976 0.460 RESID 87 (D): CA 53.796 53.796 53.076 0.720 RESID 87 (D): CB 42.010 42.010 43.166 -1.156 RESID 87 (D): H 7.953 7.953 8.255 -0.302 RESID 88 (F): N 123.574 123.574 124.529 -0.955 RESID 88 (F): HA 4.931 4.931 5.427 -0.496 RESID 88 (F): CA 56.968 56.968 56.471 0.497 RESID 88 (F): CB 42.884 42.884 43.583 -0.699 RESID 88 (F): H 9.094 9.094 8.495 0.599 RESID 89 (K): N 126.965 126.965 124.082 2.883 RESID 89 (K): HA 5.038 5.038 4.990 0.048 RESID 89 (K): CA 53.889 53.889 55.328 -1.439 RESID 89 (K): CB 34.669 34.669 35.294 -0.625 RESID 89 (K): H 7.269 7.269 8.300 -1.031 RESID 90 (V): N 126.148 126.148 127.851 -1.703 RESID 90 (V): HA 5.011 5.011 5.119 -0.108 RESID 90 (V): CA 59.547 59.547 61.569 -2.022 RESID 90 (V): CB 30.948 30.948 32.197 -1.248 RESID 90 (V): H 9.086 9.086 8.687 0.399 RESID 91 (T): N 120.505 120.505 122.338 -1.833 RESID 91 (T): HA 4.568 4.568 4.643 -0.075 RESID 91 (T): CA 59.348 59.348 59.976 -0.628 RESID 91 (T): CB 68.970 68.970 70.226 -1.256 RESID 91 (T): H 8.757 8.757 8.562 0.195 N HA C CA CB H RESID 3 (A): -1.818 -0.122 ----- 0.244 0.884 0.528 RESID 4 (A): -2.390 0.163 ----- -0.849 -0.225 0.429 RESID 5 (L): 2.396 -1.121 ----- -1.967 -0.544 -0.155 RESID 6 (V): 2.925 -0.112 ----- -0.252 -0.776 0.813 RESID 7 (S): -1.391 -0.319 ----- -1.353 -1.673 -0.092 RESID 8 (I): 1.415 -0.492 ----- 0.028 -0.598 0.203 RESID 9 (S): 1.565 0.037 ----- -2.238 0.932 0.364 RESID 10 (V): 5.907 0.472 ----- 0.638 -1.465 0.477 RESID 11 (S): 0.824 ----- ----- ----- 1.827 0.904 RESID 12 (P): ----- 0.004 ----- -1.836 1.650 ----- RESID 13 (T): -1.074 0.394 ----- -1.202 -0.697 0.248 RESID 14 (N): -2.164 -0.132 ----- 0.537 -1.536 -0.024 RESID 15 (S): -2.319 0.004 ----- -1.101 -0.914 1.741 RESID 16 (T): -2.300 0.037 ----- -2.422 0.122 -0.262 RESID 17 (V): -2.688 -0.192 ----- 0.423 -0.339 -0.681 RESID 18 (A): -0.777 -0.114 ----- -1.037 -0.653 -0.615 RESID 19 (K): -3.139 -0.468 ----- 0.118 -1.166 0.083 RESID 20 (G): 3.721 ----- ----- -1.470 ----- 0.009 RESID 21 (L): 2.062 -0.242 ----- -0.329 -6.115 -0.131 RESID 22 (Q): -2.834 -0.050 ----- -0.792 -0.806 -0.276 RESID 23 (E): -7.532 -0.093 ----- -2.024 0.838 -0.430 RESID 24 (N): 1.350 -0.226 ----- -0.962 0.230 0.591 RESID 25 (F): -2.973 -0.071 ----- -0.180 -3.428 -0.733 RESID 26 (K): -3.963 0.845 ----- -2.121 -1.705 1.900 RESID 27 (A): -0.210 -0.053 ----- -1.744 -1.212 0.845 RESID 28 (T): ----- 0.207 ----- -0.419 -0.643 0.813 RESID 29 (G): 2.317 ----- ----- 0.490 ----- 0.652 RESID 30 (I): 1.313 0.565 ----- 1.013 -3.413 -0.516 RESID 31 (F): 4.240 0.166 ----- 0.708 -0.997 0.089 RESID 32 (T): -3.659 0.184 ----- -1.495 -0.485 0.513 RESID 33 (D): -1.373 -0.029 ----- -1.377 -1.612 -0.650 RESID 34 (N): -1.076 0.006 ----- -0.371 -0.082 0.352 RESID 35 (S): 0.245 -0.231 ----- 0.154 -0.754 0.043 RESID 36 (N): -7.976 ----- ----- -1.922 2.136 -0.110 RESID 37 (S): -4.416 0.021 ----- -0.557 -2.025 -0.287 RESID 38 (D): 2.563 0.359 ----- 0.932 -1.196 0.352 RESID 39 (I): 5.517 1.078 ----- -2.188 1.981 0.414 RESID 40 (T): 7.703 0.147 ----- ----- -0.454 0.526 RESID 41 (D): -5.241 -1.098 ----- -1.081 -2.263 -0.003 RESID 42 (Q): -0.155 0.078 ----- -0.413 3.172 0.412 RESID 43 (V): -12.415 -0.030 ----- -4.343 -0.795 -1.447 RESID 44 (T): -10.573 -0.371 ----- -0.479 -0.253 0.337 RESID 45 (W): 5.726 -0.214 ----- 1.071 -1.024 1.889 RESID 46 (D): 1.040 0.282 ----- -0.946 0.418 1.198 RESID 47 (S): -2.777 0.092 ----- -3.481 0.591 0.167 RESID 48 (S): -0.327 -0.032 ----- -0.263 -1.503 -0.014 RESID 49 (N): 1.896 0.442 ----- -1.576 -0.796 0.135 RESID 50 (T): 9.214 0.041 ----- -1.210 -3.245 0.609 RESID 51 (D): -2.038 -0.190 ----- -0.028 -4.394 0.235 RESID 52 (I): -1.637 -0.354 ----- 0.641 -1.550 -0.747 RESID 53 (L): -8.448 0.086 ----- -0.878 1.354 -0.139 RESID 54 (S): 2.715 0.104 ----- -2.451 -1.365 -0.087 RESID 55 (I): 2.738 0.143 ----- -0.258 1.168 0.850 RESID 56 (S): -3.421 -0.322 ----- -0.564 -2.100 -0.499 RESID 57 (N): -0.089 -0.250 ----- -1.344 0.845 0.105 RESID 58 (A): -1.839 -0.365 ----- -1.511 -0.971 -0.143 RESID 59 (S): -1.947 0.506 ----- -0.918 -0.852 -0.210 RESID 60 (D): -0.214 -0.032 ----- -1.234 -2.394 0.308 RESID 61 (S): 0.860 0.261 ----- -3.292 0.409 -0.507 RESID 62 (H): 4.200 -0.561 ----- 1.365 -2.886 0.321 RESID 63 (G): 5.420 ----- ----- -0.986 ----- 0.029 RESID 64 (L): -5.683 -0.563 ----- -0.274 -4.129 -0.506 RESID 65 (A): -17.644 0.715 ----- -1.304 0.934 0.947 RESID 66 (S): -6.541 -0.137 ----- -0.489 -0.278 0.242 RESID 67 (T): -6.781 -0.054 ----- -2.052 -1.534 -0.693 RESID 68 (L): 1.107 -0.261 ----- 0.226 0.019 0.604 RESID 69 (N): -1.986 -0.127 ----- -0.569 2.851 0.035 RESID 70 (Q): -0.516 -0.786 ----- 0.440 -0.344 -0.328 RESID 71 (G): -1.006 ----- ----- -1.610 ----- 0.325 RESID 72 (N): -1.642 0.349 ----- -0.752 -1.271 -0.010 RESID 73 (V): 1.318 -0.085 ----- -0.902 -0.626 -0.201 RESID 74 (K): -1.657 0.546 ----- -1.037 0.395 0.123 RESID 75 (V): 0.078 -0.200 ----- -0.501 -0.036 0.682 RESID 76 (T): -1.660 0.237 ----- -1.025 0.150 0.303 RESID 77 (A): -0.158 -0.719 ----- -2.263 -1.958 -0.340 RESID 78 (S): -3.683 0.394 ----- -1.869 -0.307 -0.243 RESID 79 (I): -3.233 -0.396 ----- 0.841 -1.664 0.593 RESID 80 (G): 0.245 ----- ----- -0.411 ----- -0.052 RESID 81 (G): 0.081 ----- ----- -0.487 ----- 0.643 RESID 82 (I): 2.700 0.042 ----- -0.914 -1.155 0.072 RESID 83 (Q): 1.125 0.772 ----- -1.200 -0.520 0.200 RESID 84 (G): 3.196 ----- ----- ----- ----- -0.140 RESID 85 (S): -3.486 0.740 ----- -0.871 1.282 0.268 RESID 86 (T): -0.994 -0.153 ----- -1.127 -2.209 0.434 RESID 87 (D): 2.016 0.460 ----- 0.720 -1.156 -0.302 RESID 88 (F): -0.955 -0.496 ----- 0.497 -0.699 0.599 RESID 89 (K): 2.883 0.048 ----- -1.439 -0.625 -1.031 RESID 90 (V): -1.703 -0.108 ----- -2.022 -1.248 0.399 RESID 91 (T): -1.833 -0.075 ----- -0.628 -1.256 0.195 DATA CS_STAT_INFO N RMS: 4.204 ppm Count: 87 Average Difference: 0.848 +/- 4.141 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 94 Average Difference: 0.051 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 87 Average Difference: 0.847 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 83 Average Difference: 0.719 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 88 Average Difference: -0.154 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.132 -0.855 RESID 2 (P): CA 61.221 61.221 62.586 -1.365 RESID 2 (P): CB 31.416 31.416 33.116 -1.700 RESID 3 (A): N 123.804 123.804 122.146 1.658 RESID 3 (A): HA 4.206 4.206 4.470 -0.264 RESID 3 (A): CA 51.395 51.395 51.443 -0.048 RESID 3 (A): CB 18.840 18.840 21.360 -2.519 RESID 3 (A): H 8.647 8.647 7.964 0.683 RESID 4 (A): N 124.058 124.058 122.474 1.584 RESID 4 (A): HA 4.709 4.709 4.900 -0.191 RESID 4 (A): CA 50.022 50.022 51.138 -1.116 RESID 4 (A): CB 19.897 19.897 21.582 -1.685 RESID 4 (A): H 8.239 8.239 8.505 -0.266 RESID 5 (L): N 124.018 124.018 122.801 1.217 RESID 5 (L): HA 3.372 3.372 3.924 -0.552 RESID 5 (L): CA 55.008 55.008 56.608 -1.600 RESID 5 (L): CB 41.242 41.242 41.896 -0.654 RESID 5 (L): H 8.560 8.560 8.696 -0.136 RESID 6 (V): N 123.357 123.357 118.553 4.804 RESID 6 (V): HA 4.097 4.097 4.217 -0.120 RESID 6 (V): CA 62.340 62.340 62.598 -0.258 RESID 6 (V): CB 32.948 32.948 33.870 -0.922 RESID 6 (V): H 9.119 9.119 8.251 0.868 RESID 7 (S): N 112.137 112.137 114.571 -2.434 RESID 7 (S): HA 4.445 4.445 4.938 -0.493 RESID 7 (S): CA 56.349 56.349 57.366 -1.017 RESID 7 (S): CB 64.361 64.361 66.332 -1.971 RESID 7 (S): H 7.680 7.680 7.884 -0.204 RESID 8 (I): N 118.674 118.674 115.510 3.164 RESID 8 (I): HA 4.673 4.673 5.176 -0.503 RESID 8 (I): CA 59.146 59.146 59.536 -0.390 RESID 8 (I): CB 41.674 41.674 42.660 -0.986 RESID 8 (I): H 8.354 8.354 8.199 0.155 RESID 9 (S): N 121.319 121.319 121.080 0.239 RESID 9 (S): HA 4.863 4.863 4.887 -0.024 RESID 9 (S): CA 55.381 55.381 57.557 -2.176 RESID 9 (S): CB 64.243 64.243 63.662 0.581 RESID 9 (S): H 9.028 9.028 8.841 0.187 RESID 10 (V): N 127.509 127.509 120.979 6.530 RESID 10 (V): HA 5.050 5.050 4.749 0.301 RESID 10 (V): CA 60.912 60.912 59.667 1.245 RESID 10 (V): CB 33.387 33.387 34.288 -0.900 RESID 10 (V): H 8.911 8.911 8.539 0.372 RESID 11 (S): N 121.860 121.860 121.298 0.562 RESID 11 (S): CB 64.373 64.373 62.938 1.435 RESID 11 (S): H 9.206 9.206 8.332 0.874 RESID 12 (P): HA 4.704 4.704 4.541 0.163 RESID 12 (P): CA 60.899 60.899 62.658 -1.759 RESID 12 (P): CB 34.089 34.089 32.279 1.810 RESID 13 (T): N 116.137 116.137 117.922 -1.785 RESID 13 (T): HA 4.770 4.770 4.528 0.242 RESID 13 (T): CA 60.153 60.153 61.828 -1.675 RESID 13 (T): CB 69.426 69.426 70.292 -0.866 RESID 13 (T): H 8.679 8.679 8.218 0.461 RESID 14 (N): N 124.457 124.457 124.021 0.436 RESID 14 (N): HA 4.695 4.695 5.337 -0.642 RESID 14 (N): CA 53.128 53.128 52.015 1.113 RESID 14 (N): CB 36.593 36.593 38.105 -1.512 RESID 14 (N): H 8.710 8.710 8.881 -0.171 RESID 15 (S): N 113.673 113.673 115.821 -2.148 RESID 15 (S): HA 4.648 4.648 4.574 0.074 RESID 15 (S): CA 55.644 55.644 56.656 -1.012 RESID 15 (S): CB 63.953 63.953 64.195 -0.242 RESID 15 (S): H 9.127 9.127 8.036 1.091 RESID 16 (T): N 113.579 113.579 115.535 -1.956 RESID 16 (T): HA 4.976 4.976 4.536 0.440 RESID 16 (T): CA 58.445 58.445 59.957 -1.512 RESID 16 (T): CB 70.534 70.534 69.815 0.719 RESID 16 (T): H 7.962 7.962 8.043 -0.081 RESID 17 (V): N 121.479 121.479 118.516 2.963 RESID 17 (V): HA 4.320 4.320 4.524 -0.204 RESID 17 (V): CA 59.937 59.937 59.550 0.387 RESID 17 (V): CB 35.404 35.404 35.585 -0.181 RESID 17 (V): H 7.969 7.969 8.164 -0.195 RESID 18 (A): N 126.014 126.014 125.085 0.929 RESID 18 (A): HA 4.175 4.175 4.463 -0.288 RESID 18 (A): CA 50.963 50.963 51.712 -0.749 RESID 18 (A): CB 18.922 18.922 19.642 -0.720 RESID 18 (A): H 7.756 7.756 8.240 -0.484 RESID 19 (K): N 119.741 119.741 121.998 -2.257 RESID 19 (K): HA 3.487 3.487 4.116 -0.629 RESID 19 (K): CA 57.772 57.772 57.262 0.510 RESID 19 (K): CB 31.602 31.602 32.043 -0.441 RESID 19 (K): H 7.892 7.892 8.151 -0.259 RESID 20 (G): N 116.709 116.709 113.790 2.919 RESID 20 (G): CA 43.763 43.763 45.462 -1.699 RESID 20 (G): H 8.615 8.615 8.634 -0.019 RESID 21 (L): N 123.004 123.004 123.812 -0.808 RESID 21 (L): HA 4.588 4.588 4.730 -0.142 RESID 21 (L): CA 53.365 53.365 54.449 -1.084 RESID 21 (L): CB 40.962 40.962 46.198 -5.236 RESID 21 (L): H 8.013 8.013 7.916 0.097 RESID 22 (Q): N 117.503 117.503 119.503 -2.000 RESID 22 (Q): HA 5.128 5.128 5.356 -0.228 RESID 22 (Q): CA 53.669 53.669 54.529 -0.860 RESID 22 (Q): CB 30.914 30.914 31.525 -0.611 RESID 22 (Q): H 8.223 8.223 8.495 -0.272 RESID 23 (E): N 118.126 118.126 125.169 -7.043 RESID 23 (E): HA 4.563 4.563 4.756 -0.193 RESID 23 (E): CA 52.867 52.867 55.710 -2.843 RESID 23 (E): CB 32.874 32.874 32.964 -0.090 RESID 23 (E): H 8.188 8.188 8.944 -0.756 RESID 24 (N): N 125.841 125.841 125.630 0.211 RESID 24 (N): HA 4.778 4.778 5.073 -0.295 RESID 24 (N): CA 52.511 52.511 54.271 -1.760 RESID 24 (N): CB 39.746 39.746 39.337 0.409 RESID 24 (N): H 9.390 9.390 8.744 0.646 RESID 25 (F): N 122.824 122.824 124.497 -1.673 RESID 25 (F): HA 4.651 4.651 4.601 0.050 RESID 25 (F): CA 57.123 57.123 56.555 0.568 RESID 25 (F): CB 39.059 39.059 42.288 -3.229 RESID 25 (F): H 8.061 8.061 8.620 -0.559 RESID 26 (K): N 119.114 119.114 123.417 -4.303 RESID 26 (K): HA 5.244 5.244 4.271 0.973 RESID 26 (K): CA 52.976 52.976 55.011 -2.035 RESID 26 (K): CB 34.661 34.661 36.614 -1.953 RESID 26 (K): H 9.255 9.255 7.553 1.702 RESID 27 (A): N 125.583 125.583 125.951 -0.368 RESID 27 (A): HA 5.262 5.262 5.112 0.150 RESID 27 (A): CA 48.817 48.817 50.642 -1.825 RESID 27 (A): CB 21.160 21.160 22.125 -0.965 RESID 27 (A): H 9.120 9.120 8.213 0.907 RESID 28 (T): HA 4.837 4.837 4.602 0.235 RESID 28 (T): CA 60.566 60.566 61.815 -1.249 RESID 28 (T): CB 69.478 69.478 70.394 -0.916 RESID 28 (T): H 9.062 9.062 8.493 0.569 RESID 29 (G): N 115.789 115.789 113.738 2.051 RESID 29 (G): CA 44.316 44.316 43.709 0.607 RESID 29 (G): H 9.662 9.662 8.839 0.823 RESID 30 (I): N 123.084 123.084 122.772 0.312 RESID 30 (I): HA 4.778 4.778 4.379 0.399 RESID 30 (I): CA 59.388 59.388 60.042 -0.654 RESID 30 (I): CB 36.883 36.883 41.631 -4.748 RESID 30 (I): H 7.914 7.914 8.612 -0.698 RESID 31 (F): N 125.209 125.209 123.022 2.187 RESID 31 (F): HA 5.370 5.370 5.127 0.243 RESID 31 (F): CA 56.487 56.487 57.137 -0.650 RESID 31 (F): CB 41.153 41.153 42.175 -1.022 RESID 31 (F): H 8.316 8.316 8.234 0.082 RESID 32 (T): N 113.842 113.842 116.114 -2.272 RESID 32 (T): HA 4.404 4.404 4.189 0.215 RESID 32 (T): CA 64.157 64.157 64.014 0.143 RESID 32 (T): CB 68.540 68.540 68.723 -0.183 RESID 32 (T): H 9.335 9.335 8.899 0.436 RESID 33 (D): N 118.799 118.799 119.622 -0.823 RESID 33 (D): HA 4.621 4.621 4.683 -0.062 RESID 33 (D): CA 51.963 51.963 53.804 -1.841 RESID 33 (D): CB 38.494 38.494 40.505 -2.011 RESID 33 (D): H 7.689 7.689 8.510 -0.821 RESID 34 (N): N 112.993 112.993 114.465 -1.472 RESID 34 (N): HA 4.348 4.348 4.363 -0.015 RESID 34 (N): CA 54.346 54.346 54.670 -0.324 RESID 34 (N): CB 36.490 36.490 36.481 0.009 RESID 34 (N): H 8.370 8.370 7.962 0.408 RESID 35 (S): N 115.543 115.543 115.874 -0.331 RESID 35 (S): HA 4.413 4.413 4.630 -0.217 RESID 35 (S): CA 57.882 57.882 57.553 0.329 RESID 35 (S): CB 63.770 63.770 64.478 -0.708 RESID 35 (S): H 7.990 7.990 7.970 0.020 RESID 36 (N): N 116.051 116.051 125.496 -9.445 RESID 36 (N): CA 50.674 50.674 53.049 -2.375 RESID 36 (N): CB 41.799 41.799 39.830 1.969 RESID 36 (N): H 8.518 8.518 8.849 -0.331 RESID 37 (S): N 113.191 113.191 116.835 -3.644 RESID 37 (S): HA 4.715 4.715 4.838 -0.123 RESID 37 (S): CA 56.801 56.801 57.402 -0.601 RESID 37 (S): CB 64.872 64.872 66.284 -1.413 RESID 37 (S): H 8.667 8.667 9.162 -0.495 RESID 38 (D): N 123.961 123.961 120.614 3.347 RESID 38 (D): HA 4.987 4.987 4.673 0.314 RESID 38 (D): CA 54.201 54.201 53.514 0.687 RESID 38 (D): CB 39.929 39.929 40.859 -0.930 RESID 38 (D): H 8.848 8.848 8.535 0.313 RESID 39 (I): N 121.217 121.217 116.000 5.217 RESID 39 (I): HA 4.871 4.871 3.671 1.200 RESID 39 (I): CA 59.707 59.707 62.218 -2.510 RESID 39 (I): CB 37.086 37.086 34.851 2.235 RESID 39 (I): H 8.815 8.815 8.259 0.556 RESID 40 (T): N 122.868 122.868 114.908 7.960 RESID 40 (T): HA 4.288 4.288 4.102 0.186 RESID 40 (T): CB 68.527 68.527 69.044 -0.517 RESID 40 (T): H 8.679 8.679 8.204 0.475 RESID 41 (D): N 114.082 114.082 119.170 -5.088 RESID 41 (D): HA 3.698 3.698 4.845 -1.147 RESID 41 (D): CA 53.478 53.478 53.902 -0.424 RESID 41 (D): CB 38.718 38.718 40.673 -1.955 RESID 41 (D): H 8.539 8.539 8.349 0.190 RESID 42 (Q): N 117.086 117.086 116.241 0.845 RESID 42 (Q): HA 4.151 4.151 3.999 0.152 RESID 42 (Q): CA 55.536 55.536 56.053 -0.517 RESID 42 (Q): CB 30.216 30.216 26.727 3.489 RESID 42 (Q): H 7.718 7.718 7.374 0.344 RESID 43 (V): N 109.916 109.916 121.001 -11.085 RESID 43 (V): HA 4.089 4.089 4.069 0.020 RESID 43 (V): CA 58.840 58.840 63.492 -4.652 RESID 43 (V): CB 31.273 31.273 32.424 -1.151 RESID 43 (V): H 6.902 6.902 8.205 -1.303 RESID 44 (T): N 116.273 116.273 127.123 -10.850 RESID 44 (T): HA 4.315 4.315 4.730 -0.415 RESID 44 (T): CA 61.651 61.651 62.464 -0.813 RESID 44 (T): CB 68.890 68.890 68.902 -0.012 RESID 44 (T): H 8.787 8.787 8.689 0.098 RESID 45 (W): N 132.098 132.098 126.913 5.185 RESID 45 (W): HA 5.245 5.245 5.400 -0.155 RESID 45 (W): CA 55.387 55.387 54.801 0.586 RESID 45 (W): CB 30.077 30.077 31.577 -1.500 RESID 45 (W): H 10.351 10.351 8.332 2.019 RESID 46 (D): N 121.897 121.897 122.693 -0.796 RESID 46 (D): HA 4.857 4.857 4.670 0.187 RESID 46 (D): CA 52.797 52.797 52.849 -0.051 RESID 46 (D): CB 45.075 45.075 44.409 0.666 RESID 46 (D): H 9.471 9.471 8.098 1.373 RESID 47 (S): N 113.803 113.803 114.339 -0.536 RESID 47 (S): HA 5.043 5.043 5.048 -0.005 RESID 47 (S): CA 53.059 53.059 56.351 -3.292 RESID 47 (S): CB 64.880 64.880 65.376 -0.496 RESID 47 (S): H 8.502 8.502 8.240 0.262 RESID 48 (S): N 119.614 119.614 118.935 0.679 RESID 48 (S): HA 4.264 4.264 4.212 0.052 RESID 48 (S): CA 59.404 59.404 60.588 -1.184 RESID 48 (S): CB 62.026 62.026 63.434 -1.407 RESID 48 (S): H 8.517 8.517 8.658 -0.141 RESID 49 (N): N 118.259 118.259 117.195 1.064 RESID 49 (N): HA 4.898 4.898 4.591 0.307 RESID 49 (N): CA 52.841 52.841 54.119 -1.278 RESID 49 (N): CB 37.720 37.720 38.533 -0.813 RESID 49 (N): H 7.816 7.816 8.278 -0.462 RESID 50 (T): N 119.289 119.289 116.121 3.168 RESID 50 (T): HA 4.541 4.541 4.403 0.138 RESID 50 (T): CA 62.137 62.137 64.683 -2.546 RESID 50 (T): CB 67.100 67.100 69.240 -2.140 RESID 50 (T): H 9.049 9.049 8.178 0.871 RESID 51 (D): N 118.825 118.825 118.867 -0.042 RESID 51 (D): HA 4.586 4.586 4.700 -0.114 RESID 51 (D): CA 54.690 54.690 54.963 -0.273 RESID 51 (D): CB 39.658 39.658 42.028 -2.370 RESID 51 (D): H 8.251 8.251 8.298 -0.047 RESID 52 (I): N 118.411 118.411 119.054 -0.643 RESID 52 (I): HA 3.925 3.925 4.243 -0.318 RESID 52 (I): CA 61.681 61.681 61.155 0.526 RESID 52 (I): CB 38.896 38.896 39.742 -0.846 RESID 52 (I): H 7.169 7.169 7.597 -0.428 RESID 53 (L): N 120.128 120.128 124.565 -4.437 RESID 53 (L): HA 5.021 5.021 5.151 -0.130 RESID 53 (L): CA 53.281 53.281 53.276 0.005 RESID 53 (L): CB 46.405 46.405 44.878 1.527 RESID 53 (L): H 7.876 7.876 8.020 -0.144 RESID 54 (S): N 122.251 122.251 116.441 5.810 RESID 54 (S): HA 4.959 4.959 4.797 0.162 RESID 54 (S): CA 54.724 54.724 57.300 -2.576 RESID 54 (S): CB 64.417 64.417 65.406 -0.989 RESID 54 (S): H 8.650 8.650 8.559 0.091 RESID 55 (I): N 123.973 123.973 124.635 -0.662 RESID 55 (I): HA 4.901 4.901 4.498 0.403 RESID 55 (I): CA 58.868 58.868 60.282 -1.414 RESID 55 (I): CB 41.418 41.418 40.787 0.631 RESID 55 (I): H 9.082 9.082 8.487 0.595 RESID 56 (S): N 119.539 119.539 123.247 -3.708 RESID 56 (S): HA 4.387 4.387 4.727 -0.340 RESID 56 (S): CA 56.626 56.626 57.654 -1.028 RESID 56 (S): CB 63.106 63.106 65.274 -2.168 RESID 56 (S): H 7.905 7.905 8.347 -0.442 RESID 57 (N): N 124.209 124.209 122.167 2.042 RESID 57 (N): HA 5.019 5.019 5.152 -0.133 RESID 57 (N): CA 52.469 52.469 53.552 -1.083 RESID 57 (N): CB 40.090 40.090 40.720 -0.630 RESID 57 (N): H 8.945 8.945 8.939 0.006 RESID 58 (A): N 124.300 124.300 121.572 2.728 RESID 58 (A): HA 4.133 4.133 4.573 -0.440 RESID 58 (A): CA 51.287 51.287 51.987 -0.700 RESID 58 (A): CB 18.354 18.354 19.954 -1.600 RESID 58 (A): H 8.150 8.150 7.665 0.485 RESID 59 (S): N 113.299 113.299 114.448 -1.149 RESID 59 (S): HA 4.698 4.698 4.162 0.536 RESID 59 (S): CA 60.003 60.003 60.963 -0.960 RESID 59 (S): CB 62.574 62.574 63.346 -0.772 RESID 59 (S): H 8.377 8.377 8.518 -0.141 RESID 60 (D): N 116.275 116.275 114.689 1.586 RESID 60 (D): HA 4.662 4.662 4.714 -0.052 RESID 60 (D): CA 52.759 52.759 54.855 -2.096 RESID 60 (D): CB 39.712 39.712 41.255 -1.543 RESID 60 (D): H 8.311 8.311 8.206 0.105 RESID 61 (S): N 112.649 112.649 112.270 0.379 RESID 61 (S): HA 4.630 4.630 4.350 0.280 RESID 61 (S): CA 56.180 56.180 58.402 -2.222 RESID 61 (S): CB 61.843 61.843 63.368 -1.525 RESID 61 (S): H 7.588 7.588 7.444 0.144 RESID 62 (H): N 119.790 119.790 121.965 -2.175 RESID 62 (H): HA 4.047 4.047 4.519 -0.472 RESID 62 (H): CA 56.919 56.919 56.310 0.609 RESID 62 (H): CB 27.524 27.524 29.970 -2.446 RESID 62 (H): H 8.030 8.030 7.910 0.120 RESID 63 (G): N 113.301 113.301 107.635 5.666 RESID 63 (G): CA 43.653 43.653 44.874 -1.221 RESID 63 (G): H 8.733 8.733 8.393 0.340 RESID 64 (L): N 120.664 120.664 115.634 5.030 RESID 64 (L): HA 4.386 4.386 5.602 -1.216 RESID 64 (L): CA 54.893 54.893 53.697 1.196 RESID 64 (L): CB 41.463 41.463 45.642 -4.179 RESID 64 (L): H 7.679 7.679 9.030 -1.351 RESID 65 (A): N 108.347 108.347 120.759 -12.412 RESID 65 (A): HA 5.402 5.402 4.635 0.767 RESID 65 (A): CA 49.267 49.267 50.761 -1.494 RESID 65 (A): CB 21.555 21.555 21.965 -0.410 RESID 65 (A): H 9.874 9.874 8.749 1.125 RESID 66 (S): N 115.951 115.951 119.898 -3.947 RESID 66 (S): HA 4.909 4.909 5.373 -0.464 RESID 66 (S): CA 56.645 56.645 57.071 -0.426 RESID 66 (S): CB 63.823 63.823 64.872 -1.049 RESID 66 (S): H 8.938 8.938 8.714 0.224 RESID 67 (T): N 113.595 113.595 121.435 -7.840 RESID 67 (T): HA 4.649 4.649 4.646 0.003 RESID 67 (T): CA 59.216 59.216 61.070 -1.854 RESID 67 (T): CB 69.006 69.006 69.904 -0.898 RESID 67 (T): H 8.258 8.258 8.382 -0.124 RESID 68 (L): N 124.152 124.152 124.157 -0.005 RESID 68 (L): HA 4.356 4.356 4.677 -0.321 RESID 68 (L): CA 55.112 55.112 54.325 0.787 RESID 68 (L): CB 42.915 42.915 40.925 1.990 RESID 68 (L): H 8.616 8.616 8.289 0.327 RESID 69 (N): N 115.821 115.821 116.901 -1.080 RESID 69 (N): HA 4.644 4.644 4.943 -0.299 RESID 69 (N): CA 51.456 51.456 52.290 -0.834 RESID 69 (N): CB 42.306 42.306 40.564 1.742 RESID 69 (N): H 7.965 7.965 7.533 0.432 RESID 70 (Q): N 114.564 114.564 115.950 -1.386 RESID 70 (Q): HA 3.925 3.925 4.726 -0.801 RESID 70 (Q): CA 55.237 55.237 54.540 0.697 RESID 70 (Q): CB 29.006 29.006 28.562 0.444 RESID 70 (Q): H 8.287 8.287 8.491 -0.204 RESID 71 (G): N 108.006 108.006 109.033 -1.027 RESID 71 (G): CA 43.686 43.686 45.132 -1.446 RESID 71 (G): H 8.520 8.520 8.286 0.234 RESID 72 (N): N 117.784 117.784 118.061 -0.277 RESID 72 (N): HA 5.473 5.473 4.968 0.505 RESID 72 (N): CA 51.691 51.691 52.292 -0.601 RESID 72 (N): CB 39.896 39.896 40.844 -0.948 RESID 72 (N): H 8.420 8.420 8.435 -0.015 RESID 73 (V): N 115.849 115.849 121.550 -5.701 RESID 73 (V): HA 4.531 4.531 4.340 0.191 RESID 73 (V): CA 58.975 58.975 58.878 0.097 RESID 73 (V): CB 35.179 35.179 36.345 -1.166 RESID 73 (V): H 8.990 8.990 9.292 -0.302 RESID 74 (K): N 123.196 123.196 126.173 -2.977 RESID 74 (K): HA 5.156 5.156 4.528 0.628 RESID 74 (K): CA 53.881 53.881 54.669 -0.788 RESID 74 (K): CB 33.597 33.597 33.510 0.087 RESID 74 (K): H 8.716 8.716 8.496 0.220 RESID 75 (V): N 129.522 129.522 128.869 0.653 RESID 75 (V): HA 4.542 4.542 4.785 -0.243 RESID 75 (V): CA 60.816 60.816 61.478 -0.662 RESID 75 (V): CB 32.483 32.483 32.205 0.278 RESID 75 (V): H 8.975 8.975 8.240 0.735 RESID 76 (T): N 120.548 120.548 121.195 -0.647 RESID 76 (T): HA 5.066 5.066 4.720 0.346 RESID 76 (T): CA 59.783 59.783 60.126 -0.342 RESID 76 (T): CB 70.733 70.733 70.793 -0.060 RESID 76 (T): H 8.650 8.650 8.730 -0.080 RESID 77 (A): N 126.454 126.454 126.559 -0.105 RESID 77 (A): HA 4.380 4.380 5.137 -0.757 RESID 77 (A): CA 48.430 48.430 50.588 -2.158 RESID 77 (A): CB 20.544 20.544 22.141 -1.597 RESID 77 (A): H 8.674 8.674 8.389 0.285 RESID 78 (S): N 113.568 113.568 117.306 -3.738 RESID 78 (S): HA 5.376 5.376 4.907 0.469 RESID 78 (S): CA 56.077 56.077 58.441 -2.365 RESID 78 (S): CB 65.730 65.730 66.741 -1.011 RESID 78 (S): H 8.117 8.117 8.526 -0.409 RESID 79 (I): N 121.071 121.071 123.402 -2.331 RESID 79 (I): HA 4.141 4.141 4.465 -0.324 RESID 79 (I): CA 61.124 61.124 60.194 0.930 RESID 79 (I): CB 38.809 38.809 40.491 -1.682 RESID 79 (I): H 8.446 8.446 7.809 0.637 RESID 80 (G): N 117.157 117.157 116.421 0.736 RESID 80 (G): CA 46.006 46.006 46.282 -0.277 RESID 80 (G): H 8.899 8.899 8.555 0.344 RESID 81 (G): N 110.715 110.715 111.455 -0.740 RESID 81 (G): CA 44.378 44.378 45.141 -0.763 RESID 81 (G): H 8.742 8.742 7.944 0.798 RESID 82 (I): N 124.113 124.113 122.636 1.477 RESID 82 (I): HA 4.200 4.200 4.058 0.142 RESID 82 (I): CA 59.033 59.033 61.027 -1.994 RESID 82 (I): CB 36.777 36.777 38.121 -1.344 RESID 82 (I): H 8.188 8.188 8.108 0.080 RESID 83 (Q): N 122.455 122.455 123.489 -1.034 RESID 83 (Q): HA 5.395 5.395 4.609 0.785 RESID 83 (Q): CA 53.020 53.020 54.197 -1.177 RESID 83 (Q): CB 32.515 32.515 32.997 -0.482 RESID 83 (Q): H 8.423 8.423 8.196 0.227 RESID 84 (G): N 111.437 111.437 107.400 4.037 RESID 84 (G): H 8.931 8.931 9.015 -0.084 RESID 85 (S): N 113.878 113.878 114.295 -0.417 RESID 85 (S): HA 5.841 5.841 5.046 0.795 RESID 85 (S): CA 56.264 56.264 57.050 -0.786 RESID 85 (S): CB 66.946 66.946 66.681 0.265 RESID 85 (S): H 8.710 8.710 8.288 0.422 RESID 86 (T): N 115.389 115.389 115.549 -0.160 RESID 86 (T): HA 4.772 4.772 4.617 0.155 RESID 86 (T): CA 60.313 60.313 61.621 -1.308 RESID 86 (T): CB 69.852 69.852 71.330 -1.478 RESID 86 (T): H 8.854 8.854 8.641 0.213 RESID 87 (D): N 124.623 124.623 122.346 2.277 RESID 87 (D): HA 5.436 5.436 4.902 0.534 RESID 87 (D): CA 53.796 53.796 53.507 0.289 RESID 87 (D): CB 42.010 42.010 43.044 -1.034 RESID 87 (D): H 7.953 7.953 8.546 -0.593 RESID 88 (F): N 123.574 123.574 126.151 -2.577 RESID 88 (F): HA 4.931 4.931 5.540 -0.609 RESID 88 (F): CA 56.968 56.968 56.005 0.963 RESID 88 (F): CB 42.884 42.884 43.851 -0.967 RESID 88 (F): H 9.094 9.094 8.517 0.577 RESID 89 (K): N 126.965 126.965 126.884 0.081 RESID 89 (K): HA 5.038 5.038 4.838 0.200 RESID 89 (K): CA 53.889 53.889 55.169 -1.280 RESID 89 (K): CB 34.669 34.669 35.737 -1.068 RESID 89 (K): H 7.269 7.269 8.121 -0.852 RESID 90 (V): N 126.148 126.148 129.105 -2.957 RESID 90 (V): HA 5.011 5.011 5.000 0.011 RESID 90 (V): CA 59.547 59.547 59.961 -0.414 RESID 90 (V): CB 30.948 30.948 33.100 -2.152 RESID 90 (V): H 9.086 9.086 8.290 0.796 RESID 91 (T): N 120.505 120.505 122.561 -2.056 RESID 91 (T): HA 4.568 4.568 4.667 -0.099 RESID 91 (T): CA 59.348 59.348 60.262 -0.914 RESID 91 (T): CB 68.970 68.970 71.368 -2.397 RESID 91 (T): H 8.757 8.757 8.623 0.134 N HA C CA CB H RESID 3 (A): 1.658 -0.264 ----- -0.048 -2.519 0.683 RESID 4 (A): 1.584 -0.191 ----- -1.116 -1.685 -0.266 RESID 5 (L): 1.217 -0.552 ----- -1.600 -0.654 -0.136 RESID 6 (V): 4.804 -0.120 ----- -0.258 -0.922 0.868 RESID 7 (S): -2.434 -0.493 ----- -1.017 -1.971 -0.204 RESID 8 (I): 3.164 -0.503 ----- -0.390 -0.986 0.155 RESID 9 (S): 0.239 -0.024 ----- -2.176 0.581 0.187 RESID 10 (V): 6.530 0.301 ----- 1.245 -0.900 0.372 RESID 11 (S): 0.562 ----- ----- ----- 1.435 0.874 RESID 12 (P): ----- 0.163 ----- -1.759 1.810 ----- RESID 13 (T): -1.785 0.242 ----- -1.675 -0.866 0.461 RESID 14 (N): 0.436 -0.642 ----- 1.113 -1.512 -0.171 RESID 15 (S): -2.148 0.074 ----- -1.012 -0.242 1.091 RESID 16 (T): -1.956 0.440 ----- -1.512 0.719 -0.081 RESID 17 (V): 2.963 -0.204 ----- 0.387 -0.181 -0.195 RESID 18 (A): 0.929 -0.288 ----- -0.749 -0.720 -0.484 RESID 19 (K): -2.257 -0.629 ----- 0.510 -0.441 -0.259 RESID 20 (G): 2.919 ----- ----- -1.699 ----- -0.019 RESID 21 (L): -0.808 -0.142 ----- -1.084 -5.236 0.097 RESID 22 (Q): -2.000 -0.228 ----- -0.860 -0.611 -0.272 RESID 23 (E): -7.043 -0.193 ----- -2.843 -0.090 -0.756 RESID 24 (N): 0.211 -0.295 ----- -1.760 0.409 0.646 RESID 25 (F): -1.673 0.050 ----- 0.568 -3.229 -0.559 RESID 26 (K): -4.303 0.973 ----- -2.035 -1.953 1.702 RESID 27 (A): -0.368 0.150 ----- -1.825 -0.965 0.907 RESID 28 (T): ----- 0.235 ----- -1.249 -0.916 0.569 RESID 29 (G): 2.051 ----- ----- 0.607 ----- 0.823 RESID 30 (I): 0.312 0.399 ----- -0.654 -4.748 -0.698 RESID 31 (F): 2.187 0.243 ----- -0.650 -1.022 0.082 RESID 32 (T): -2.272 0.215 ----- 0.143 -0.183 0.436 RESID 33 (D): -0.823 -0.062 ----- -1.841 -2.011 -0.821 RESID 34 (N): -1.472 -0.015 ----- -0.324 0.009 0.408 RESID 35 (S): -0.331 -0.217 ----- 0.329 -0.708 0.020 RESID 36 (N): -9.445 ----- ----- -2.375 1.969 -0.331 RESID 37 (S): -3.644 -0.123 ----- -0.601 -1.413 -0.495 RESID 38 (D): 3.347 0.314 ----- 0.687 -0.930 0.313 RESID 39 (I): 5.217 1.200 ----- -2.510 2.235 0.556 RESID 40 (T): 7.960 0.186 ----- ----- -0.517 0.475 RESID 41 (D): -5.088 -1.147 ----- -0.424 -1.955 0.190 RESID 42 (Q): 0.845 0.152 ----- -0.517 3.489 0.344 RESID 43 (V): -11.085 0.020 ----- -4.652 -1.151 -1.303 RESID 44 (T): -10.850 -0.415 ----- -0.813 -0.012 0.098 RESID 45 (W): 5.185 -0.155 ----- 0.586 -1.500 2.019 RESID 46 (D): -0.796 0.187 ----- -0.051 0.666 1.373 RESID 47 (S): -0.536 -0.005 ----- -3.292 -0.496 0.262 RESID 48 (S): 0.679 0.052 ----- -1.184 -1.407 -0.141 RESID 49 (N): 1.064 0.307 ----- -1.278 -0.813 -0.462 RESID 50 (T): 3.168 0.138 ----- -2.546 -2.140 0.871 RESID 51 (D): -0.042 -0.114 ----- -0.273 -2.370 -0.047 RESID 52 (I): -0.643 -0.318 ----- 0.526 -0.846 -0.428 RESID 53 (L): -4.437 -0.130 ----- 0.005 1.527 -0.144 RESID 54 (S): 5.810 0.162 ----- -2.576 -0.989 0.091 RESID 55 (I): -0.662 0.403 ----- -1.414 0.631 0.595 RESID 56 (S): -3.708 -0.340 ----- -1.028 -2.168 -0.442 RESID 57 (N): 2.042 -0.133 ----- -1.083 -0.630 0.006 RESID 58 (A): 2.728 -0.440 ----- -0.700 -1.600 0.485 RESID 59 (S): -1.149 0.536 ----- -0.960 -0.772 -0.141 RESID 60 (D): 1.586 -0.052 ----- -2.096 -1.543 0.105 RESID 61 (S): 0.379 0.280 ----- -2.222 -1.525 0.144 RESID 62 (H): -2.175 -0.472 ----- 0.609 -2.446 0.120 RESID 63 (G): 5.666 ----- ----- -1.221 ----- 0.340 RESID 64 (L): 5.030 -1.216 ----- 1.196 -4.179 -1.351 RESID 65 (A): -12.412 0.767 ----- -1.494 -0.410 1.125 RESID 66 (S): -3.947 -0.464 ----- -0.426 -1.049 0.224 RESID 67 (T): -7.840 0.003 ----- -1.854 -0.898 -0.124 RESID 68 (L): -0.005 -0.321 ----- 0.787 1.990 0.327 RESID 69 (N): -1.080 -0.299 ----- -0.834 1.742 0.432 RESID 70 (Q): -1.386 -0.801 ----- 0.697 0.444 -0.204 RESID 71 (G): -1.027 ----- ----- -1.446 ----- 0.234 RESID 72 (N): -0.277 0.505 ----- -0.601 -0.948 -0.015 RESID 73 (V): -5.701 0.191 ----- 0.097 -1.166 -0.302 RESID 74 (K): -2.977 0.628 ----- -0.788 0.087 0.220 RESID 75 (V): 0.653 -0.243 ----- -0.662 0.278 0.735 RESID 76 (T): -0.647 0.346 ----- -0.342 -0.060 -0.080 RESID 77 (A): -0.105 -0.757 ----- -2.158 -1.597 0.285 RESID 78 (S): -3.738 0.469 ----- -2.365 -1.011 -0.409 RESID 79 (I): -2.331 -0.324 ----- 0.930 -1.682 0.637 RESID 80 (G): 0.736 ----- ----- -0.277 ----- 0.344 RESID 81 (G): -0.740 ----- ----- -0.763 ----- 0.798 RESID 82 (I): 1.477 0.142 ----- -1.994 -1.344 0.080 RESID 83 (Q): -1.034 0.785 ----- -1.177 -0.482 0.227 RESID 84 (G): 4.037 ----- ----- ----- ----- -0.084 RESID 85 (S): -0.417 0.795 ----- -0.786 0.265 0.422 RESID 86 (T): -0.160 0.155 ----- -1.308 -1.478 0.213 RESID 87 (D): 2.277 0.534 ----- 0.289 -1.034 -0.593 RESID 88 (F): -2.577 -0.609 ----- 0.963 -0.967 0.577 RESID 89 (K): 0.081 0.200 ----- -1.280 -1.068 -0.852 RESID 90 (V): -2.957 0.011 ----- -0.414 -2.152 0.796 RESID 91 (T): -2.056 -0.099 ----- -0.914 -2.397 0.134 DATA CS_STAT_INFO N RMS: 3.739 ppm Count: 87 Average Difference: 0.547 +/- 3.720 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 94 Average Difference: 0.058 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 87 Average Difference: 0.861 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 83 Average Difference: 0.817 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 88 Average Difference: -0.156 +/- 0.574 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.007 -0.730 RESID 2 (P): CA 61.221 61.221 62.712 -1.491 RESID 2 (P): CB 31.416 31.416 33.325 -1.909 RESID 3 (A): N 123.804 123.804 123.017 0.787 RESID 3 (A): HA 4.206 4.206 4.547 -0.341 RESID 3 (A): CA 51.395 51.395 51.157 0.238 RESID 3 (A): CB 18.840 18.840 21.158 -2.318 RESID 3 (A): H 8.647 8.647 8.147 0.500 RESID 4 (A): N 124.058 124.058 123.209 0.849 RESID 4 (A): HA 4.709 4.709 4.857 -0.148 RESID 4 (A): CA 50.022 50.022 51.265 -1.243 RESID 4 (A): CB 19.897 19.897 20.559 -0.662 RESID 4 (A): H 8.239 8.239 8.678 -0.439 RESID 5 (L): N 124.018 124.018 123.758 0.260 RESID 5 (L): HA 3.372 3.372 2.544 0.828 RESID 5 (L): CA 55.008 55.008 56.026 -1.018 RESID 5 (L): CB 41.242 41.242 42.063 -0.821 RESID 5 (L): H 8.560 8.560 8.664 -0.104 RESID 6 (V): N 123.357 123.357 117.880 5.477 RESID 6 (V): HA 4.097 4.097 4.143 -0.046 RESID 6 (V): CA 62.340 62.340 62.668 -0.328 RESID 6 (V): CB 32.948 32.948 33.865 -0.917 RESID 6 (V): H 9.119 9.119 7.878 1.241 RESID 7 (S): N 112.137 112.137 114.011 -1.874 RESID 7 (S): HA 4.445 4.445 4.772 -0.327 RESID 7 (S): CA 56.349 56.349 58.035 -1.686 RESID 7 (S): CB 64.361 64.361 66.271 -1.910 RESID 7 (S): H 7.680 7.680 7.650 0.030 RESID 8 (I): N 118.674 118.674 115.693 2.981 RESID 8 (I): HA 4.673 4.673 5.038 -0.365 RESID 8 (I): CA 59.146 59.146 59.644 -0.498 RESID 8 (I): CB 41.674 41.674 42.374 -0.701 RESID 8 (I): H 8.354 8.354 8.251 0.103 RESID 9 (S): N 121.319 121.319 120.608 0.711 RESID 9 (S): HA 4.863 4.863 4.899 -0.036 RESID 9 (S): CA 55.381 55.381 57.539 -2.158 RESID 9 (S): CB 64.243 64.243 63.342 0.901 RESID 9 (S): H 9.028 9.028 8.659 0.369 RESID 10 (V): N 127.509 127.509 121.000 6.509 RESID 10 (V): HA 5.050 5.050 4.621 0.429 RESID 10 (V): CA 60.912 60.912 59.466 1.446 RESID 10 (V): CB 33.387 33.387 34.118 -0.731 RESID 10 (V): H 8.911 8.911 8.559 0.352 RESID 11 (S): N 121.860 121.860 121.619 0.241 RESID 11 (S): CB 64.373 64.373 62.987 1.386 RESID 11 (S): H 9.206 9.206 8.346 0.860 RESID 12 (P): HA 4.704 4.704 4.671 0.033 RESID 12 (P): CA 60.899 60.899 62.877 -1.978 RESID 12 (P): CB 34.089 34.089 32.407 1.681 RESID 13 (T): N 116.137 116.137 118.554 -2.417 RESID 13 (T): HA 4.770 4.770 4.562 0.208 RESID 13 (T): CA 60.153 60.153 61.794 -1.641 RESID 13 (T): CB 69.426 69.426 70.252 -0.826 RESID 13 (T): H 8.679 8.679 8.565 0.114 RESID 14 (N): N 124.457 124.457 125.581 -1.124 RESID 14 (N): HA 4.695 4.695 5.220 -0.525 RESID 14 (N): CA 53.128 53.128 52.105 1.023 RESID 14 (N): CB 36.593 36.593 37.559 -0.966 RESID 14 (N): H 8.710 8.710 8.967 -0.257 RESID 15 (S): N 113.673 113.673 116.352 -2.679 RESID 15 (S): HA 4.648 4.648 4.748 -0.100 RESID 15 (S): CA 55.644 55.644 57.498 -1.854 RESID 15 (S): CB 63.953 63.953 65.447 -1.494 RESID 15 (S): H 9.127 9.127 7.732 1.395 RESID 16 (T): N 113.579 113.579 115.061 -1.482 RESID 16 (T): HA 4.976 4.976 5.009 -0.033 RESID 16 (T): CA 58.445 58.445 60.842 -2.397 RESID 16 (T): CB 70.534 70.534 70.376 0.158 RESID 16 (T): H 7.962 7.962 8.277 -0.315 RESID 17 (V): N 121.479 121.479 123.330 -1.851 RESID 17 (V): HA 4.320 4.320 4.467 -0.147 RESID 17 (V): CA 59.937 59.937 59.717 0.220 RESID 17 (V): CB 35.404 35.404 36.006 -0.602 RESID 17 (V): H 7.969 7.969 9.048 -1.079 RESID 18 (A): N 126.014 126.014 127.902 -1.888 RESID 18 (A): HA 4.175 4.175 4.288 -0.113 RESID 18 (A): CA 50.963 50.963 52.151 -1.188 RESID 18 (A): CB 18.922 18.922 19.241 -0.319 RESID 18 (A): H 7.756 7.756 8.172 -0.416 RESID 19 (K): N 119.741 119.741 122.422 -2.681 RESID 19 (K): HA 3.487 3.487 4.193 -0.706 RESID 19 (K): CA 57.772 57.772 57.391 0.381 RESID 19 (K): CB 31.602 31.602 32.779 -1.177 RESID 19 (K): H 7.892 7.892 8.206 -0.314 RESID 20 (G): N 116.709 116.709 111.688 5.021 RESID 20 (G): CA 43.763 43.763 45.758 -1.995 RESID 20 (G): H 8.615 8.615 8.592 0.023 RESID 21 (L): N 123.004 123.004 123.415 -0.411 RESID 21 (L): HA 4.588 4.588 4.628 -0.040 RESID 21 (L): CA 53.365 53.365 54.068 -0.703 RESID 21 (L): CB 40.962 40.962 45.910 -4.947 RESID 21 (L): H 8.013 8.013 7.807 0.206 RESID 22 (Q): N 117.503 117.503 117.572 -0.069 RESID 22 (Q): HA 5.128 5.128 5.037 0.091 RESID 22 (Q): CA 53.669 53.669 54.724 -1.055 RESID 22 (Q): CB 30.914 30.914 32.116 -1.202 RESID 22 (Q): H 8.223 8.223 8.208 0.015 RESID 23 (E): N 118.126 118.126 123.126 -5.000 RESID 23 (E): HA 4.563 4.563 4.621 -0.058 RESID 23 (E): CA 52.867 52.867 55.050 -2.183 RESID 23 (E): CB 32.874 32.874 32.745 0.129 RESID 23 (E): H 8.188 8.188 8.652 -0.465 RESID 24 (N): N 125.841 125.841 124.630 1.211 RESID 24 (N): HA 4.778 4.778 5.287 -0.509 RESID 24 (N): CA 52.511 52.511 53.533 -1.022 RESID 24 (N): CB 39.746 39.746 39.801 -0.056 RESID 24 (N): H 9.390 9.390 8.760 0.630 RESID 25 (F): N 122.824 122.824 122.135 0.689 RESID 25 (F): HA 4.651 4.651 4.906 -0.255 RESID 25 (F): CA 57.123 57.123 57.495 -0.372 RESID 25 (F): CB 39.059 39.059 43.045 -3.986 RESID 25 (F): H 8.061 8.061 8.889 -0.828 RESID 26 (K): N 119.114 119.114 124.844 -5.730 RESID 26 (K): HA 5.244 5.244 4.295 0.949 RESID 26 (K): CA 52.976 52.976 54.864 -1.888 RESID 26 (K): CB 34.661 34.661 36.395 -1.734 RESID 26 (K): H 9.255 9.255 7.709 1.546 RESID 27 (A): N 125.583 125.583 124.705 0.878 RESID 27 (A): HA 5.262 5.262 5.144 0.118 RESID 27 (A): CA 48.817 48.817 50.098 -1.281 RESID 27 (A): CB 21.160 21.160 21.825 -0.665 RESID 27 (A): H 9.120 9.120 8.313 0.807 RESID 28 (T): HA 4.837 4.837 4.539 0.298 RESID 28 (T): CA 60.566 60.566 61.565 -0.998 RESID 28 (T): CB 69.478 69.478 69.634 -0.156 RESID 28 (T): H 9.062 9.062 8.588 0.474 RESID 29 (G): N 115.789 115.789 113.559 2.230 RESID 29 (G): CA 44.316 44.316 44.025 0.291 RESID 29 (G): H 9.662 9.662 9.091 0.571 RESID 30 (I): N 123.084 123.084 125.034 -1.950 RESID 30 (I): HA 4.778 4.778 4.445 0.333 RESID 30 (I): CA 59.388 59.388 61.017 -1.629 RESID 30 (I): CB 36.883 36.883 40.633 -3.750 RESID 30 (I): H 7.914 7.914 8.607 -0.693 RESID 31 (F): N 125.209 125.209 126.740 -1.531 RESID 31 (F): HA 5.370 5.370 4.916 0.454 RESID 31 (F): CA 56.487 56.487 57.452 -0.965 RESID 31 (F): CB 41.153 41.153 43.330 -2.177 RESID 31 (F): H 8.316 8.316 9.022 -0.706 RESID 32 (T): N 113.842 113.842 116.361 -2.519 RESID 32 (T): HA 4.404 4.404 4.188 0.216 RESID 32 (T): CA 64.157 64.157 65.022 -0.865 RESID 32 (T): CB 68.540 68.540 68.976 -0.436 RESID 32 (T): H 9.335 9.335 8.878 0.457 RESID 33 (D): N 118.799 118.799 118.366 0.433 RESID 33 (D): HA 4.621 4.621 4.788 -0.167 RESID 33 (D): CA 51.963 51.963 54.896 -2.933 RESID 33 (D): CB 38.494 38.494 41.408 -2.914 RESID 33 (D): H 7.689 7.689 8.599 -0.910 RESID 34 (N): N 112.993 112.993 116.673 -3.680 RESID 34 (N): HA 4.348 4.348 4.890 -0.542 RESID 34 (N): CA 54.346 54.346 53.062 1.284 RESID 34 (N): CB 36.490 36.490 40.437 -3.947 RESID 34 (N): H 8.370 8.370 7.564 0.806 RESID 35 (S): N 115.543 115.543 115.382 0.161 RESID 35 (S): HA 4.413 4.413 4.029 0.384 RESID 35 (S): CA 57.882 57.882 61.296 -3.414 RESID 35 (S): CB 63.770 63.770 62.581 1.189 RESID 35 (S): H 7.990 7.990 8.616 -0.626 RESID 36 (N): N 116.051 116.051 119.989 -3.938 RESID 36 (N): CA 50.674 50.674 53.317 -2.643 RESID 36 (N): CB 41.799 41.799 41.675 0.124 RESID 36 (N): H 8.518 8.518 8.380 0.138 RESID 37 (S): N 113.191 113.191 118.938 -5.747 RESID 37 (S): HA 4.715 4.715 4.800 -0.085 RESID 37 (S): CA 56.801 56.801 57.370 -0.569 RESID 37 (S): CB 64.872 64.872 65.945 -1.073 RESID 37 (S): H 8.667 8.667 9.108 -0.441 RESID 38 (D): N 123.961 123.961 123.948 0.013 RESID 38 (D): HA 4.987 4.987 4.768 0.219 RESID 38 (D): CA 54.201 54.201 53.507 0.695 RESID 38 (D): CB 39.929 39.929 41.005 -1.076 RESID 38 (D): H 8.848 8.848 8.671 0.177 RESID 39 (I): N 121.217 121.217 115.207 6.010 RESID 39 (I): HA 4.871 4.871 3.759 1.112 RESID 39 (I): CA 59.707 59.707 62.365 -2.658 RESID 39 (I): CB 37.086 37.086 35.474 1.612 RESID 39 (I): H 8.815 8.815 8.103 0.712 RESID 40 (T): N 122.868 122.868 115.694 7.174 RESID 40 (T): HA 4.288 4.288 4.094 0.194 RESID 40 (T): CB 68.527 68.527 68.673 -0.146 RESID 40 (T): H 8.679 8.679 8.320 0.359 RESID 41 (D): N 114.082 114.082 118.998 -4.916 RESID 41 (D): HA 3.698 3.698 4.752 -1.054 RESID 41 (D): CA 53.478 53.478 54.166 -0.688 RESID 41 (D): CB 38.718 38.718 40.779 -2.061 RESID 41 (D): H 8.539 8.539 8.395 0.144 RESID 42 (Q): N 117.086 117.086 117.439 -0.353 RESID 42 (Q): HA 4.151 4.151 3.998 0.153 RESID 42 (Q): CA 55.536 55.536 55.939 -0.403 RESID 42 (Q): CB 30.216 30.216 27.005 3.211 RESID 42 (Q): H 7.718 7.718 7.471 0.247 RESID 43 (V): N 109.916 109.916 121.217 -11.301 RESID 43 (V): HA 4.089 4.089 4.165 -0.076 RESID 43 (V): CA 58.840 58.840 63.277 -4.437 RESID 43 (V): CB 31.273 31.273 32.515 -1.242 RESID 43 (V): H 6.902 6.902 8.421 -1.519 RESID 44 (T): N 116.273 116.273 125.176 -8.903 RESID 44 (T): HA 4.315 4.315 4.455 -0.140 RESID 44 (T): CA 61.651 61.651 62.190 -0.539 RESID 44 (T): CB 68.890 68.890 68.828 0.062 RESID 44 (T): H 8.787 8.787 8.772 0.015 RESID 45 (W): N 132.098 132.098 125.728 6.370 RESID 45 (W): HA 5.245 5.245 5.110 0.135 RESID 45 (W): CA 55.387 55.387 54.966 0.421 RESID 45 (W): CB 30.077 30.077 30.914 -0.837 RESID 45 (W): H 10.351 10.351 8.151 2.200 RESID 46 (D): N 121.897 121.897 122.830 -0.933 RESID 46 (D): HA 4.857 4.857 5.031 -0.174 RESID 46 (D): CA 52.797 52.797 53.572 -0.775 RESID 46 (D): CB 45.075 45.075 45.004 0.071 RESID 46 (D): H 9.471 9.471 8.463 1.008 RESID 47 (S): N 113.803 113.803 118.678 -4.875 RESID 47 (S): HA 5.043 5.043 5.256 -0.213 RESID 47 (S): CA 53.059 53.059 57.330 -4.271 RESID 47 (S): CB 64.880 64.880 66.892 -2.012 RESID 47 (S): H 8.502 8.502 8.520 -0.018 RESID 48 (S): N 119.614 119.614 118.319 1.295 RESID 48 (S): HA 4.264 4.264 4.266 -0.002 RESID 48 (S): CA 59.404 59.404 60.226 -0.822 RESID 48 (S): CB 62.026 62.026 63.300 -1.274 RESID 48 (S): H 8.517 8.517 8.523 -0.006 RESID 49 (N): N 118.259 118.259 116.718 1.541 RESID 49 (N): HA 4.898 4.898 4.579 0.319 RESID 49 (N): CA 52.841 52.841 54.330 -1.489 RESID 49 (N): CB 37.720 37.720 38.615 -0.895 RESID 49 (N): H 7.816 7.816 8.256 -0.440 RESID 50 (T): N 119.289 119.289 114.949 4.340 RESID 50 (T): HA 4.541 4.541 4.507 0.034 RESID 50 (T): CA 62.137 62.137 63.002 -0.865 RESID 50 (T): CB 67.100 67.100 69.931 -2.831 RESID 50 (T): H 9.049 9.049 8.407 0.642 RESID 51 (D): N 118.825 118.825 119.669 -0.844 RESID 51 (D): HA 4.586 4.586 4.792 -0.206 RESID 51 (D): CA 54.690 54.690 55.370 -0.680 RESID 51 (D): CB 39.658 39.658 42.442 -2.784 RESID 51 (D): H 8.251 8.251 8.427 -0.176 RESID 52 (I): N 118.411 118.411 119.575 -1.164 RESID 52 (I): HA 3.925 3.925 4.274 -0.349 RESID 52 (I): CA 61.681 61.681 61.679 0.002 RESID 52 (I): CB 38.896 38.896 38.855 0.042 RESID 52 (I): H 7.169 7.169 7.715 -0.546 RESID 53 (L): N 120.128 120.128 123.617 -3.489 RESID 53 (L): HA 5.021 5.021 5.318 -0.297 RESID 53 (L): CA 53.281 53.281 53.810 -0.529 RESID 53 (L): CB 46.405 46.405 45.541 0.864 RESID 53 (L): H 7.876 7.876 7.815 0.061 RESID 54 (S): N 122.251 122.251 116.709 5.542 RESID 54 (S): HA 4.959 4.959 4.915 0.044 RESID 54 (S): CA 54.724 54.724 57.280 -2.556 RESID 54 (S): CB 64.417 64.417 65.808 -1.391 RESID 54 (S): H 8.650 8.650 8.686 -0.036 RESID 55 (I): N 123.973 123.973 126.092 -2.119 RESID 55 (I): HA 4.901 4.901 4.545 0.356 RESID 55 (I): CA 58.868 58.868 60.119 -1.251 RESID 55 (I): CB 41.418 41.418 40.467 0.951 RESID 55 (I): H 9.082 9.082 8.580 0.502 RESID 56 (S): N 119.539 119.539 122.647 -3.108 RESID 56 (S): HA 4.387 4.387 4.016 0.371 RESID 56 (S): CA 56.626 56.626 57.063 -0.437 RESID 56 (S): CB 63.106 63.106 65.032 -1.926 RESID 56 (S): H 7.905 7.905 8.516 -0.611 RESID 57 (N): N 124.209 124.209 123.821 0.388 RESID 57 (N): HA 5.019 5.019 4.837 0.182 RESID 57 (N): CA 52.469 52.469 53.232 -0.763 RESID 57 (N): CB 40.090 40.090 39.166 0.924 RESID 57 (N): H 8.945 8.945 8.369 0.576 RESID 58 (A): N 124.300 124.300 126.582 -2.282 RESID 58 (A): HA 4.133 4.133 4.442 -0.309 RESID 58 (A): CA 51.287 51.287 52.712 -1.425 RESID 58 (A): CB 18.354 18.354 18.971 -0.617 RESID 58 (A): H 8.150 8.150 8.162 -0.012 RESID 59 (S): N 113.299 113.299 115.123 -1.824 RESID 59 (S): HA 4.698 4.698 4.228 0.470 RESID 59 (S): CA 60.003 60.003 60.846 -0.843 RESID 59 (S): CB 62.574 62.574 63.187 -0.613 RESID 59 (S): H 8.377 8.377 8.295 0.082 RESID 60 (D): N 116.275 116.275 119.036 -2.761 RESID 60 (D): HA 4.662 4.662 4.646 0.016 RESID 60 (D): CA 52.759 52.759 55.023 -2.264 RESID 60 (D): CB 39.712 39.712 41.876 -2.164 RESID 60 (D): H 8.311 8.311 8.146 0.165 RESID 61 (S): N 112.649 112.649 113.662 -1.013 RESID 61 (S): HA 4.630 4.630 4.406 0.224 RESID 61 (S): CA 56.180 56.180 58.468 -2.288 RESID 61 (S): CB 61.843 61.843 63.074 -1.231 RESID 61 (S): H 7.588 7.588 8.180 -0.592 RESID 62 (H): N 119.790 119.790 124.388 -4.598 RESID 62 (H): HA 4.047 4.047 4.524 -0.476 RESID 62 (H): CA 56.919 56.919 57.840 -0.921 RESID 62 (H): CB 27.524 27.524 30.811 -3.287 RESID 62 (H): H 8.030 8.030 8.231 -0.201 RESID 63 (G): N 113.301 113.301 109.642 3.659 RESID 63 (G): CA 43.653 43.653 44.822 -1.169 RESID 63 (G): H 8.733 8.733 8.312 0.421 RESID 64 (L): N 120.664 120.664 123.410 -2.746 RESID 64 (L): HA 4.386 4.386 5.031 -0.645 RESID 64 (L): CA 54.893 54.893 54.698 0.195 RESID 64 (L): CB 41.463 41.463 45.786 -4.323 RESID 64 (L): H 7.679 7.679 7.720 -0.041 RESID 65 (A): N 108.347 108.347 125.429 -17.082 RESID 65 (A): HA 5.402 5.402 4.749 0.653 RESID 65 (A): CA 49.267 49.267 50.340 -1.073 RESID 65 (A): CB 21.555 21.555 21.064 0.491 RESID 65 (A): H 9.874 9.874 8.894 0.980 RESID 66 (S): N 115.951 115.951 120.380 -4.429 RESID 66 (S): HA 4.909 4.909 5.256 -0.347 RESID 66 (S): CA 56.645 56.645 56.681 -0.036 RESID 66 (S): CB 63.823 63.823 64.726 -0.903 RESID 66 (S): H 8.938 8.938 8.688 0.250 RESID 67 (T): N 113.595 113.595 120.890 -7.295 RESID 67 (T): HA 4.649 4.649 4.798 -0.149 RESID 67 (T): CA 59.216 59.216 60.472 -1.256 RESID 67 (T): CB 69.006 69.006 70.540 -1.534 RESID 67 (T): H 8.258 8.258 8.235 0.023 RESID 68 (L): N 124.152 124.152 125.583 -1.431 RESID 68 (L): HA 4.356 4.356 4.728 -0.372 RESID 68 (L): CA 55.112 55.112 54.250 0.862 RESID 68 (L): CB 42.915 42.915 41.716 1.199 RESID 68 (L): H 8.616 8.616 8.402 0.214 RESID 69 (N): N 115.821 115.821 118.047 -2.226 RESID 69 (N): HA 4.644 4.644 4.938 -0.294 RESID 69 (N): CA 51.456 51.456 52.156 -0.700 RESID 69 (N): CB 42.306 42.306 40.803 1.503 RESID 69 (N): H 7.965 7.965 7.692 0.273 RESID 70 (Q): N 114.564 114.564 115.754 -1.190 RESID 70 (Q): HA 3.925 3.925 4.750 -0.825 RESID 70 (Q): CA 55.237 55.237 54.950 0.287 RESID 70 (Q): CB 29.006 29.006 28.957 0.049 RESID 70 (Q): H 8.287 8.287 8.622 -0.335 RESID 71 (G): N 108.006 108.006 109.247 -1.241 RESID 71 (G): CA 43.686 43.686 44.226 -0.540 RESID 71 (G): H 8.520 8.520 8.509 0.011 RESID 72 (N): N 117.784 117.784 117.104 0.680 RESID 72 (N): HA 5.473 5.473 4.870 0.603 RESID 72 (N): CA 51.691 51.691 52.255 -0.564 RESID 72 (N): CB 39.896 39.896 41.007 -1.111 RESID 72 (N): H 8.420 8.420 8.402 0.018 RESID 73 (V): N 115.849 115.849 118.243 -2.394 RESID 73 (V): HA 4.531 4.531 4.230 0.301 RESID 73 (V): CA 58.975 58.975 59.532 -0.557 RESID 73 (V): CB 35.179 35.179 34.992 0.187 RESID 73 (V): H 8.990 8.990 8.154 0.836 RESID 74 (K): N 123.196 123.196 123.597 -0.401 RESID 74 (K): HA 5.156 5.156 4.612 0.544 RESID 74 (K): CA 53.881 53.881 55.061 -1.180 RESID 74 (K): CB 33.597 33.597 33.602 -0.005 RESID 74 (K): H 8.716 8.716 8.489 0.227 RESID 75 (V): N 129.522 129.522 128.634 0.888 RESID 75 (V): HA 4.542 4.542 4.990 -0.448 RESID 75 (V): CA 60.816 60.816 61.133 -0.317 RESID 75 (V): CB 32.483 32.483 34.140 -1.657 RESID 75 (V): H 8.975 8.975 9.179 -0.204 RESID 76 (T): N 120.548 120.548 121.599 -1.051 RESID 76 (T): HA 5.066 5.066 4.645 0.421 RESID 76 (T): CA 59.783 59.783 60.593 -0.809 RESID 76 (T): CB 70.733 70.733 70.988 -0.255 RESID 76 (T): H 8.650 8.650 8.938 -0.288 RESID 77 (A): N 126.454 126.454 127.121 -0.667 RESID 77 (A): HA 4.380 4.380 5.625 -1.245 RESID 77 (A): CA 48.430 48.430 50.107 -1.677 RESID 77 (A): CB 20.544 20.544 22.737 -2.193 RESID 77 (A): H 8.674 8.674 8.179 0.495 RESID 78 (S): N 113.568 113.568 117.744 -4.176 RESID 78 (S): HA 5.376 5.376 4.980 0.396 RESID 78 (S): CA 56.077 56.077 57.528 -1.451 RESID 78 (S): CB 65.730 65.730 65.952 -0.222 RESID 78 (S): H 8.117 8.117 8.263 -0.146 RESID 79 (I): N 121.071 121.071 125.746 -4.675 RESID 79 (I): HA 4.141 4.141 4.549 -0.408 RESID 79 (I): CA 61.124 61.124 60.432 0.692 RESID 79 (I): CB 38.809 38.809 40.835 -2.026 RESID 79 (I): H 8.446 8.446 7.816 0.630 RESID 80 (G): N 117.157 117.157 116.715 0.442 RESID 80 (G): CA 46.006 46.006 46.607 -0.601 RESID 80 (G): H 8.899 8.899 8.973 -0.074 RESID 81 (G): N 110.715 110.715 110.392 0.323 RESID 81 (G): CA 44.378 44.378 45.008 -0.631 RESID 81 (G): H 8.742 8.742 8.107 0.635 RESID 82 (I): N 124.113 124.113 122.603 1.510 RESID 82 (I): HA 4.200 4.200 4.122 0.078 RESID 82 (I): CA 59.033 59.033 60.641 -1.608 RESID 82 (I): CB 36.777 36.777 38.229 -1.452 RESID 82 (I): H 8.188 8.188 8.027 0.161 RESID 83 (Q): N 122.455 122.455 123.272 -0.817 RESID 83 (Q): HA 5.395 5.395 4.642 0.753 RESID 83 (Q): CA 53.020 53.020 54.159 -1.139 RESID 83 (Q): CB 32.515 32.515 33.028 -0.513 RESID 83 (Q): H 8.423 8.423 8.191 0.232 RESID 84 (G): N 111.437 111.437 107.679 3.758 RESID 84 (G): H 8.931 8.931 8.983 -0.052 RESID 85 (S): N 113.878 113.878 114.393 -0.515 RESID 85 (S): HA 5.841 5.841 4.757 1.084 RESID 85 (S): CA 56.264 56.264 57.588 -1.324 RESID 85 (S): CB 66.946 66.946 66.675 0.271 RESID 85 (S): H 8.710 8.710 8.236 0.474 RESID 86 (T): N 115.389 115.389 116.771 -1.382 RESID 86 (T): HA 4.772 4.772 4.552 0.220 RESID 86 (T): CA 60.313 60.313 62.019 -1.706 RESID 86 (T): CB 69.852 69.852 72.008 -2.156 RESID 86 (T): H 8.854 8.854 8.997 -0.143 RESID 87 (D): N 124.623 124.623 126.630 -2.007 RESID 87 (D): HA 5.436 5.436 4.991 0.445 RESID 87 (D): CA 53.796 53.796 52.975 0.821 RESID 87 (D): CB 42.010 42.010 43.343 -1.333 RESID 87 (D): H 7.953 7.953 8.598 -0.645 RESID 88 (F): N 123.574 123.574 122.418 1.156 RESID 88 (F): HA 4.931 4.931 5.834 -0.903 RESID 88 (F): CA 56.968 56.968 55.349 1.619 RESID 88 (F): CB 42.884 42.884 42.876 0.008 RESID 88 (F): H 9.094 9.094 8.149 0.945 RESID 89 (K): N 126.965 126.965 124.895 2.070 RESID 89 (K): HA 5.038 5.038 4.495 0.543 RESID 89 (K): CA 53.889 53.889 55.037 -1.148 RESID 89 (K): CB 34.669 34.669 35.620 -0.951 RESID 89 (K): H 7.269 7.269 8.436 -1.167 RESID 90 (V): N 126.148 126.148 129.258 -3.110 RESID 90 (V): HA 5.011 5.011 5.344 -0.333 RESID 90 (V): CA 59.547 59.547 59.068 0.479 RESID 90 (V): CB 30.948 30.948 34.376 -3.428 RESID 90 (V): H 9.086 9.086 8.713 0.373 RESID 91 (T): N 120.505 120.505 123.315 -2.810 RESID 91 (T): HA 4.568 4.568 4.682 -0.114 RESID 91 (T): CA 59.348 59.348 61.423 -2.075 RESID 91 (T): CB 68.970 68.970 70.456 -1.486 RESID 91 (T): H 8.757 8.757 8.070 0.687 N HA C CA CB H RESID 3 (A): 0.787 -0.341 ----- 0.238 -2.318 0.500 RESID 4 (A): 0.849 -0.148 ----- -1.243 -0.662 -0.439 RESID 5 (L): 0.260 0.828 ----- -1.018 -0.821 -0.104 RESID 6 (V): 5.477 -0.046 ----- -0.328 -0.917 1.241 RESID 7 (S): -1.874 -0.327 ----- -1.686 -1.910 0.030 RESID 8 (I): 2.981 -0.365 ----- -0.498 -0.701 0.103 RESID 9 (S): 0.711 -0.036 ----- -2.158 0.901 0.369 RESID 10 (V): 6.509 0.429 ----- 1.446 -0.731 0.352 RESID 11 (S): 0.241 ----- ----- ----- 1.386 0.860 RESID 12 (P): ----- 0.033 ----- -1.978 1.681 ----- RESID 13 (T): -2.417 0.208 ----- -1.641 -0.826 0.114 RESID 14 (N): -1.124 -0.525 ----- 1.023 -0.966 -0.257 RESID 15 (S): -2.679 -0.100 ----- -1.854 -1.494 1.395 RESID 16 (T): -1.482 -0.033 ----- -2.397 0.158 -0.315 RESID 17 (V): -1.851 -0.147 ----- 0.220 -0.602 -1.079 RESID 18 (A): -1.888 -0.113 ----- -1.188 -0.319 -0.416 RESID 19 (K): -2.681 -0.706 ----- 0.381 -1.177 -0.314 RESID 20 (G): 5.021 ----- ----- -1.995 ----- 0.023 RESID 21 (L): -0.411 -0.040 ----- -0.703 -4.947 0.206 RESID 22 (Q): -0.069 0.091 ----- -1.055 -1.202 0.015 RESID 23 (E): -5.000 -0.058 ----- -2.183 0.129 -0.465 RESID 24 (N): 1.211 -0.509 ----- -1.022 -0.056 0.630 RESID 25 (F): 0.689 -0.255 ----- -0.372 -3.986 -0.828 RESID 26 (K): -5.730 0.949 ----- -1.888 -1.734 1.546 RESID 27 (A): 0.878 0.118 ----- -1.281 -0.665 0.807 RESID 28 (T): ----- 0.298 ----- -0.998 -0.156 0.474 RESID 29 (G): 2.230 ----- ----- 0.291 ----- 0.571 RESID 30 (I): -1.950 0.333 ----- -1.629 -3.750 -0.693 RESID 31 (F): -1.531 0.454 ----- -0.965 -2.177 -0.706 RESID 32 (T): -2.519 0.216 ----- -0.865 -0.436 0.457 RESID 33 (D): 0.433 -0.167 ----- -2.933 -2.914 -0.910 RESID 34 (N): -3.680 -0.542 ----- 1.284 -3.947 0.806 RESID 35 (S): 0.161 0.384 ----- -3.414 1.189 -0.626 RESID 36 (N): -3.938 ----- ----- -2.643 0.124 0.138 RESID 37 (S): -5.747 -0.085 ----- -0.569 -1.073 -0.441 RESID 38 (D): 0.013 0.219 ----- 0.695 -1.076 0.177 RESID 39 (I): 6.010 1.112 ----- -2.658 1.612 0.712 RESID 40 (T): 7.174 0.194 ----- ----- -0.146 0.359 RESID 41 (D): -4.916 -1.054 ----- -0.688 -2.061 0.144 RESID 42 (Q): -0.353 0.153 ----- -0.403 3.211 0.247 RESID 43 (V): -11.301 -0.076 ----- -4.437 -1.242 -1.519 RESID 44 (T): -8.903 -0.140 ----- -0.539 0.062 0.015 RESID 45 (W): 6.370 0.135 ----- 0.421 -0.837 2.200 RESID 46 (D): -0.933 -0.174 ----- -0.775 0.071 1.008 RESID 47 (S): -4.875 -0.213 ----- -4.271 -2.012 -0.018 RESID 48 (S): 1.295 -0.002 ----- -0.822 -1.274 -0.006 RESID 49 (N): 1.541 0.319 ----- -1.489 -0.895 -0.440 RESID 50 (T): 4.340 0.034 ----- -0.865 -2.831 0.642 RESID 51 (D): -0.844 -0.206 ----- -0.680 -2.784 -0.176 RESID 52 (I): -1.164 -0.349 ----- 0.002 0.042 -0.546 RESID 53 (L): -3.489 -0.297 ----- -0.529 0.864 0.061 RESID 54 (S): 5.542 0.044 ----- -2.556 -1.391 -0.036 RESID 55 (I): -2.119 0.356 ----- -1.251 0.951 0.502 RESID 56 (S): -3.108 0.371 ----- -0.437 -1.926 -0.611 RESID 57 (N): 0.388 0.182 ----- -0.763 0.924 0.576 RESID 58 (A): -2.282 -0.309 ----- -1.425 -0.617 -0.012 RESID 59 (S): -1.824 0.470 ----- -0.843 -0.613 0.082 RESID 60 (D): -2.761 0.016 ----- -2.264 -2.164 0.165 RESID 61 (S): -1.013 0.224 ----- -2.288 -1.231 -0.592 RESID 62 (H): -4.598 -0.476 ----- -0.921 -3.287 -0.201 RESID 63 (G): 3.659 ----- ----- -1.169 ----- 0.421 RESID 64 (L): -2.746 -0.645 ----- 0.195 -4.323 -0.041 RESID 65 (A): -17.082 0.653 ----- -1.073 0.491 0.980 RESID 66 (S): -4.429 -0.347 ----- -0.036 -0.903 0.250 RESID 67 (T): -7.295 -0.149 ----- -1.256 -1.534 0.023 RESID 68 (L): -1.431 -0.372 ----- 0.862 1.199 0.214 RESID 69 (N): -2.226 -0.294 ----- -0.700 1.503 0.273 RESID 70 (Q): -1.190 -0.825 ----- 0.287 0.049 -0.335 RESID 71 (G): -1.241 ----- ----- -0.540 ----- 0.011 RESID 72 (N): 0.680 0.603 ----- -0.564 -1.111 0.018 RESID 73 (V): -2.394 0.301 ----- -0.557 0.187 0.836 RESID 74 (K): -0.401 0.544 ----- -1.180 -0.005 0.227 RESID 75 (V): 0.888 -0.448 ----- -0.317 -1.657 -0.204 RESID 76 (T): -1.051 0.421 ----- -0.809 -0.255 -0.288 RESID 77 (A): -0.667 -1.245 ----- -1.677 -2.193 0.495 RESID 78 (S): -4.176 0.396 ----- -1.451 -0.222 -0.146 RESID 79 (I): -4.675 -0.408 ----- 0.692 -2.026 0.630 RESID 80 (G): 0.442 ----- ----- -0.601 ----- -0.074 RESID 81 (G): 0.323 ----- ----- -0.631 ----- 0.635 RESID 82 (I): 1.510 0.078 ----- -1.608 -1.452 0.161 RESID 83 (Q): -0.817 0.753 ----- -1.139 -0.513 0.232 RESID 84 (G): 3.758 ----- ----- ----- ----- -0.052 RESID 85 (S): -0.515 1.084 ----- -1.324 0.271 0.474 RESID 86 (T): -1.382 0.220 ----- -1.706 -2.156 -0.143 RESID 87 (D): -2.007 0.445 ----- 0.821 -1.333 -0.645 RESID 88 (F): 1.156 -0.903 ----- 1.619 0.008 0.945 RESID 89 (K): 2.070 0.543 ----- -1.148 -0.951 -1.167 RESID 90 (V): -3.110 -0.333 ----- 0.479 -3.428 0.373 RESID 91 (T): -2.810 -0.114 ----- -2.075 -1.486 0.687 DATA CS_STAT_INFO N RMS: 3.833 ppm Count: 87 Average Difference: 1.001 +/- 3.721 ppm DATA CS_STAT_INFO HA RMS: 0.485 ppm Count: 94 Average Difference: 0.039 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 87 Average Difference: 0.960 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.733 ppm Count: 83 Average Difference: 0.932 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 88 Average Difference: -0.120 +/- 0.604 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.073 -0.796 RESID 2 (P): CA 61.221 61.221 62.823 -1.602 RESID 2 (P): CB 31.416 31.416 33.184 -1.768 RESID 3 (A): N 123.804 123.804 122.888 0.916 RESID 3 (A): HA 4.206 4.206 4.317 -0.111 RESID 3 (A): CA 51.395 51.395 50.970 0.425 RESID 3 (A): CB 18.840 18.840 20.799 -1.960 RESID 3 (A): H 8.647 8.647 7.928 0.719 RESID 4 (A): N 124.058 124.058 122.421 1.637 RESID 4 (A): HA 4.709 4.709 4.711 -0.002 RESID 4 (A): CA 50.022 50.022 51.040 -1.018 RESID 4 (A): CB 19.897 19.897 20.796 -0.899 RESID 4 (A): H 8.239 8.239 8.301 -0.062 RESID 5 (L): N 124.018 124.018 123.610 0.408 RESID 5 (L): HA 3.372 3.372 4.421 -1.049 RESID 5 (L): CA 55.008 55.008 57.064 -2.056 RESID 5 (L): CB 41.242 41.242 42.098 -0.856 RESID 5 (L): H 8.560 8.560 8.817 -0.257 RESID 6 (V): N 123.357 123.357 121.807 1.550 RESID 6 (V): HA 4.097 4.097 4.180 -0.083 RESID 6 (V): CA 62.340 62.340 62.588 -0.248 RESID 6 (V): CB 32.948 32.948 34.041 -1.093 RESID 6 (V): H 9.119 9.119 8.513 0.606 RESID 7 (S): N 112.137 112.137 114.295 -2.158 RESID 7 (S): HA 4.445 4.445 4.936 -0.491 RESID 7 (S): CA 56.349 56.349 57.567 -1.218 RESID 7 (S): CB 64.361 64.361 66.001 -1.640 RESID 7 (S): H 7.680 7.680 7.816 -0.136 RESID 8 (I): N 118.674 118.674 115.792 2.882 RESID 8 (I): HA 4.673 4.673 4.978 -0.305 RESID 8 (I): CA 59.146 59.146 59.742 -0.596 RESID 8 (I): CB 41.674 41.674 42.529 -0.855 RESID 8 (I): H 8.354 8.354 8.107 0.247 RESID 9 (S): N 121.319 121.319 119.415 1.904 RESID 9 (S): HA 4.863 4.863 4.827 0.036 RESID 9 (S): CA 55.381 55.381 57.265 -1.884 RESID 9 (S): CB 64.243 64.243 63.137 1.106 RESID 9 (S): H 9.028 9.028 8.658 0.370 RESID 10 (V): N 127.509 127.509 121.602 5.907 RESID 10 (V): HA 5.050 5.050 4.806 0.244 RESID 10 (V): CA 60.912 60.912 59.749 1.163 RESID 10 (V): CB 33.387 33.387 34.618 -1.231 RESID 10 (V): H 8.911 8.911 8.401 0.510 RESID 11 (S): N 121.860 121.860 121.161 0.699 RESID 11 (S): CB 64.373 64.373 63.125 1.248 RESID 11 (S): H 9.206 9.206 8.443 0.763 RESID 12 (P): HA 4.704 4.704 4.642 0.062 RESID 12 (P): CA 60.899 60.899 63.121 -2.222 RESID 12 (P): CB 34.089 34.089 31.920 2.169 RESID 13 (T): N 116.137 116.137 119.380 -3.243 RESID 13 (T): HA 4.770 4.770 4.443 0.327 RESID 13 (T): CA 60.153 60.153 60.945 -0.792 RESID 13 (T): CB 69.426 69.426 70.351 -0.925 RESID 13 (T): H 8.679 8.679 8.396 0.283 RESID 14 (N): N 124.457 124.457 124.901 -0.444 RESID 14 (N): HA 4.695 4.695 4.999 -0.304 RESID 14 (N): CA 53.128 53.128 52.370 0.758 RESID 14 (N): CB 36.593 36.593 38.924 -2.331 RESID 14 (N): H 8.710 8.710 8.643 0.067 RESID 15 (S): N 113.673 113.673 118.051 -4.378 RESID 15 (S): HA 4.648 4.648 4.590 0.058 RESID 15 (S): CA 55.644 55.644 58.231 -2.587 RESID 15 (S): CB 63.953 63.953 64.754 -0.801 RESID 15 (S): H 9.127 9.127 7.758 1.369 RESID 16 (T): N 113.579 113.579 116.493 -2.914 RESID 16 (T): HA 4.976 4.976 4.905 0.071 RESID 16 (T): CA 58.445 58.445 60.216 -1.771 RESID 16 (T): CB 70.534 70.534 70.175 0.359 RESID 16 (T): H 7.962 7.962 8.190 -0.228 RESID 17 (V): N 121.479 121.479 124.686 -3.207 RESID 17 (V): HA 4.320 4.320 4.613 -0.293 RESID 17 (V): CA 59.937 59.937 60.205 -0.267 RESID 17 (V): CB 35.404 35.404 35.712 -0.307 RESID 17 (V): H 7.969 7.969 9.102 -1.133 RESID 18 (A): N 126.014 126.014 127.142 -1.128 RESID 18 (A): HA 4.175 4.175 4.291 -0.116 RESID 18 (A): CA 50.963 50.963 51.718 -0.755 RESID 18 (A): CB 18.922 18.922 19.544 -0.622 RESID 18 (A): H 7.756 7.756 8.264 -0.508 RESID 19 (K): N 119.741 119.741 121.351 -1.610 RESID 19 (K): HA 3.487 3.487 3.929 -0.442 RESID 19 (K): CA 57.772 57.772 57.361 0.410 RESID 19 (K): CB 31.602 31.602 32.476 -0.874 RESID 19 (K): H 7.892 7.892 8.494 -0.602 RESID 20 (G): N 116.709 116.709 115.454 1.255 RESID 20 (G): CA 43.763 43.763 45.041 -1.278 RESID 20 (G): H 8.615 8.615 8.551 0.064 RESID 21 (L): N 123.004 123.004 121.678 1.326 RESID 21 (L): HA 4.588 4.588 4.669 -0.081 RESID 21 (L): CA 53.365 53.365 54.781 -1.416 RESID 21 (L): CB 40.962 40.962 45.893 -4.931 RESID 21 (L): H 8.013 8.013 7.766 0.247 RESID 22 (Q): N 117.503 117.503 120.257 -2.754 RESID 22 (Q): HA 5.128 5.128 5.185 -0.057 RESID 22 (Q): CA 53.669 53.669 53.780 -0.111 RESID 22 (Q): CB 30.914 30.914 32.011 -1.097 RESID 22 (Q): H 8.223 8.223 8.389 -0.167 RESID 23 (E): N 118.126 118.126 122.090 -3.964 RESID 23 (E): HA 4.563 4.563 4.630 -0.067 RESID 23 (E): CA 52.867 52.867 54.931 -2.064 RESID 23 (E): CB 32.874 32.874 32.093 0.781 RESID 23 (E): H 8.188 8.188 8.352 -0.164 RESID 24 (N): N 125.841 125.841 125.627 0.214 RESID 24 (N): HA 4.778 4.778 5.052 -0.274 RESID 24 (N): CA 52.511 52.511 53.592 -1.081 RESID 24 (N): CB 39.746 39.746 39.596 0.150 RESID 24 (N): H 9.390 9.390 8.872 0.518 RESID 25 (F): N 122.824 122.824 126.091 -3.267 RESID 25 (F): HA 4.651 4.651 4.780 -0.129 RESID 25 (F): CA 57.123 57.123 57.492 -0.369 RESID 25 (F): CB 39.059 39.059 42.895 -3.837 RESID 25 (F): H 8.061 8.061 8.428 -0.367 RESID 26 (K): N 119.114 119.114 123.448 -4.334 RESID 26 (K): HA 5.244 5.244 4.473 0.771 RESID 26 (K): CA 52.976 52.976 54.769 -1.793 RESID 26 (K): CB 34.661 34.661 35.666 -1.005 RESID 26 (K): H 9.255 9.255 7.572 1.683 RESID 27 (A): N 125.583 125.583 126.387 -0.804 RESID 27 (A): HA 5.262 5.262 5.417 -0.155 RESID 27 (A): CA 48.817 48.817 50.801 -1.984 RESID 27 (A): CB 21.160 21.160 22.349 -1.189 RESID 27 (A): H 9.120 9.120 8.376 0.744 RESID 28 (T): HA 4.837 4.837 4.609 0.228 RESID 28 (T): CA 60.566 60.566 61.227 -0.661 RESID 28 (T): CB 69.478 69.478 70.519 -1.041 RESID 28 (T): H 9.062 9.062 8.415 0.647 RESID 29 (G): N 115.789 115.789 113.484 2.305 RESID 29 (G): CA 44.316 44.316 43.872 0.444 RESID 29 (G): H 9.662 9.662 9.018 0.644 RESID 30 (I): N 123.084 123.084 122.132 0.952 RESID 30 (I): HA 4.778 4.778 4.217 0.561 RESID 30 (I): CA 59.388 59.388 58.261 1.127 RESID 30 (I): CB 36.883 36.883 40.863 -3.980 RESID 30 (I): H 7.914 7.914 8.310 -0.396 RESID 31 (F): N 125.209 125.209 121.544 3.665 RESID 31 (F): HA 5.370 5.370 5.325 0.045 RESID 31 (F): CA 56.487 56.487 55.512 0.975 RESID 31 (F): CB 41.153 41.153 41.668 -0.515 RESID 31 (F): H 8.316 8.316 8.026 0.290 RESID 32 (T): N 113.842 113.842 116.038 -2.196 RESID 32 (T): HA 4.404 4.404 4.212 0.192 RESID 32 (T): CA 64.157 64.157 64.499 -0.341 RESID 32 (T): CB 68.540 68.540 69.027 -0.487 RESID 32 (T): H 9.335 9.335 8.971 0.364 RESID 33 (D): N 118.799 118.799 119.985 -1.186 RESID 33 (D): HA 4.621 4.621 4.756 -0.135 RESID 33 (D): CA 51.963 51.963 53.379 -1.416 RESID 33 (D): CB 38.494 38.494 40.648 -2.154 RESID 33 (D): H 7.689 7.689 8.473 -0.784 RESID 34 (N): N 112.993 112.993 115.280 -2.287 RESID 34 (N): HA 4.348 4.348 4.441 -0.093 RESID 34 (N): CA 54.346 54.346 54.761 -0.415 RESID 34 (N): CB 36.490 36.490 36.451 0.039 RESID 34 (N): H 8.370 8.370 7.939 0.431 RESID 35 (S): N 115.543 115.543 115.791 -0.248 RESID 35 (S): HA 4.413 4.413 4.694 -0.281 RESID 35 (S): CA 57.882 57.882 57.807 0.075 RESID 35 (S): CB 63.770 63.770 64.395 -0.625 RESID 35 (S): H 7.990 7.990 7.983 0.007 RESID 36 (N): N 116.051 116.051 125.391 -9.340 RESID 36 (N): CA 50.674 50.674 53.165 -2.491 RESID 36 (N): CB 41.799 41.799 40.203 1.596 RESID 36 (N): H 8.518 8.518 8.680 -0.162 RESID 37 (S): N 113.191 113.191 117.897 -4.706 RESID 37 (S): HA 4.715 4.715 4.747 -0.032 RESID 37 (S): CA 56.801 56.801 57.592 -0.791 RESID 37 (S): CB 64.872 64.872 66.832 -1.960 RESID 37 (S): H 8.667 8.667 8.804 -0.137 RESID 38 (D): N 123.961 123.961 121.667 2.294 RESID 38 (D): HA 4.987 4.987 4.699 0.288 RESID 38 (D): CA 54.201 54.201 53.408 0.793 RESID 38 (D): CB 39.929 39.929 40.992 -1.063 RESID 38 (D): H 8.848 8.848 8.559 0.289 RESID 39 (I): N 121.217 121.217 116.356 4.861 RESID 39 (I): HA 4.871 4.871 3.835 1.036 RESID 39 (I): CA 59.707 59.707 61.947 -2.240 RESID 39 (I): CB 37.086 37.086 35.466 1.620 RESID 39 (I): H 8.815 8.815 8.462 0.353 RESID 40 (T): N 122.868 122.868 116.204 6.664 RESID 40 (T): HA 4.288 4.288 4.136 0.152 RESID 40 (T): CB 68.527 68.527 68.802 -0.275 RESID 40 (T): H 8.679 8.679 8.351 0.328 RESID 41 (D): N 114.082 114.082 119.150 -5.068 RESID 41 (D): HA 3.698 3.698 4.721 -1.023 RESID 41 (D): CA 53.478 53.478 54.310 -0.832 RESID 41 (D): CB 38.718 38.718 40.881 -2.163 RESID 41 (D): H 8.539 8.539 8.510 0.029 RESID 42 (Q): N 117.086 117.086 117.352 -0.266 RESID 42 (Q): HA 4.151 4.151 4.028 0.123 RESID 42 (Q): CA 55.536 55.536 55.813 -0.278 RESID 42 (Q): CB 30.216 30.216 26.889 3.328 RESID 42 (Q): H 7.718 7.718 7.366 0.352 RESID 43 (V): N 109.916 109.916 120.951 -11.035 RESID 43 (V): HA 4.089 4.089 4.140 -0.051 RESID 43 (V): CA 58.840 58.840 63.293 -4.453 RESID 43 (V): CB 31.273 31.273 32.409 -1.136 RESID 43 (V): H 6.902 6.902 7.993 -1.091 RESID 44 (T): N 116.273 116.273 125.814 -9.541 RESID 44 (T): HA 4.315 4.315 4.517 -0.202 RESID 44 (T): CA 61.651 61.651 61.177 0.474 RESID 44 (T): CB 68.890 68.890 69.748 -0.858 RESID 44 (T): H 8.787 8.787 7.958 0.829 RESID 45 (W): N 132.098 132.098 128.260 3.838 RESID 45 (W): HA 5.245 5.245 4.952 0.293 RESID 45 (W): CA 55.387 55.387 54.367 1.020 RESID 45 (W): CB 30.077 30.077 30.433 -0.357 RESID 45 (W): H 10.351 10.351 8.415 1.936 RESID 46 (D): N 121.897 121.897 120.698 1.199 RESID 46 (D): HA 4.857 4.857 4.852 0.005 RESID 46 (D): CA 52.797 52.797 53.371 -0.574 RESID 46 (D): CB 45.075 45.075 44.152 0.923 RESID 46 (D): H 9.471 9.471 8.573 0.898 RESID 47 (S): N 113.803 113.803 119.029 -5.226 RESID 47 (S): HA 5.043 5.043 5.327 -0.283 RESID 47 (S): CA 53.059 53.059 56.289 -3.230 RESID 47 (S): CB 64.880 64.880 64.553 0.327 RESID 47 (S): H 8.502 8.502 8.450 0.052 RESID 48 (S): N 119.614 119.614 120.954 -1.340 RESID 48 (S): HA 4.264 4.264 4.251 0.013 RESID 48 (S): CA 59.404 59.404 59.576 -0.172 RESID 48 (S): CB 62.026 62.026 63.588 -1.562 RESID 48 (S): H 8.517 8.517 8.619 -0.102 RESID 49 (N): N 118.259 118.259 115.002 3.257 RESID 49 (N): HA 4.898 4.898 4.530 0.368 RESID 49 (N): CA 52.841 52.841 54.220 -1.379 RESID 49 (N): CB 37.720 37.720 38.732 -1.012 RESID 49 (N): H 7.816 7.816 8.196 -0.380 RESID 50 (T): N 119.289 119.289 111.807 7.482 RESID 50 (T): HA 4.541 4.541 4.489 0.052 RESID 50 (T): CA 62.137 62.137 62.028 0.109 RESID 50 (T): CB 67.100 67.100 70.016 -2.916 RESID 50 (T): H 9.049 9.049 8.356 0.693 RESID 51 (D): N 118.825 118.825 120.871 -2.046 RESID 51 (D): HA 4.586 4.586 4.731 -0.145 RESID 51 (D): CA 54.690 54.690 54.511 0.179 RESID 51 (D): CB 39.658 39.658 42.768 -3.110 RESID 51 (D): H 8.251 8.251 8.141 0.110 RESID 52 (I): N 118.411 118.411 119.060 -0.649 RESID 52 (I): HA 3.925 3.925 4.320 -0.395 RESID 52 (I): CA 61.681 61.681 61.046 0.635 RESID 52 (I): CB 38.896 38.896 38.796 0.100 RESID 52 (I): H 7.169 7.169 7.508 -0.339 RESID 53 (L): N 120.128 120.128 124.406 -4.278 RESID 53 (L): HA 5.021 5.021 4.804 0.217 RESID 53 (L): CA 53.281 53.281 53.705 -0.424 RESID 53 (L): CB 46.405 46.405 45.036 1.369 RESID 53 (L): H 7.876 7.876 8.162 -0.286 RESID 54 (S): N 122.251 122.251 117.668 4.583 RESID 54 (S): HA 4.959 4.959 4.809 0.150 RESID 54 (S): CA 54.724 54.724 57.781 -3.057 RESID 54 (S): CB 64.417 64.417 65.552 -1.135 RESID 54 (S): H 8.650 8.650 8.556 0.094 RESID 55 (I): N 123.973 123.973 124.451 -0.478 RESID 55 (I): HA 4.901 4.901 4.890 0.011 RESID 55 (I): CA 58.868 58.868 59.133 -0.265 RESID 55 (I): CB 41.418 41.418 39.453 1.965 RESID 55 (I): H 9.082 9.082 8.572 0.510 RESID 56 (S): N 119.539 119.539 120.844 -1.305 RESID 56 (S): HA 4.387 4.387 4.696 -0.309 RESID 56 (S): CA 56.626 56.626 57.056 -0.430 RESID 56 (S): CB 63.106 63.106 64.933 -1.827 RESID 56 (S): H 7.905 7.905 8.602 -0.697 RESID 57 (N): N 124.209 124.209 122.010 2.199 RESID 57 (N): HA 5.019 5.019 4.786 0.233 RESID 57 (N): CA 52.469 52.469 52.877 -0.408 RESID 57 (N): CB 40.090 40.090 38.895 1.194 RESID 57 (N): H 8.945 8.945 8.648 0.297 RESID 58 (A): N 124.300 124.300 120.816 3.484 RESID 58 (A): HA 4.133 4.133 4.495 -0.362 RESID 58 (A): CA 51.287 51.287 51.827 -0.540 RESID 58 (A): CB 18.354 18.354 19.625 -1.271 RESID 58 (A): H 8.150 8.150 7.921 0.229 RESID 59 (S): N 113.299 113.299 114.935 -1.636 RESID 59 (S): HA 4.698 4.698 4.163 0.535 RESID 59 (S): CA 60.003 60.003 61.184 -1.181 RESID 59 (S): CB 62.574 62.574 63.424 -0.850 RESID 59 (S): H 8.377 8.377 8.496 -0.119 RESID 60 (D): N 116.275 116.275 115.007 1.268 RESID 60 (D): HA 4.662 4.662 4.726 -0.064 RESID 60 (D): CA 52.759 52.759 54.926 -2.167 RESID 60 (D): CB 39.712 39.712 41.231 -1.519 RESID 60 (D): H 8.311 8.311 8.316 -0.005 RESID 61 (S): N 112.649 112.649 112.780 -0.131 RESID 61 (S): HA 4.630 4.630 4.369 0.261 RESID 61 (S): CA 56.180 56.180 58.327 -2.147 RESID 61 (S): CB 61.843 61.843 63.109 -1.266 RESID 61 (S): H 7.588 7.588 7.672 -0.084 RESID 62 (H): N 119.790 119.790 124.720 -4.930 RESID 62 (H): HA 4.047 4.047 4.460 -0.413 RESID 62 (H): CA 56.919 56.919 57.161 -0.242 RESID 62 (H): CB 27.524 27.524 30.493 -2.969 RESID 62 (H): H 8.030 8.030 8.178 -0.148 RESID 63 (G): N 113.301 113.301 107.756 5.545 RESID 63 (G): CA 43.653 43.653 44.306 -0.653 RESID 63 (G): H 8.733 8.733 8.297 0.436 RESID 64 (L): N 120.664 120.664 120.579 0.085 RESID 64 (L): HA 4.386 4.386 5.126 -0.740 RESID 64 (L): CA 54.893 54.893 55.006 -0.113 RESID 64 (L): CB 41.463 41.463 47.001 -5.538 RESID 64 (L): H 7.679 7.679 8.922 -1.243 RESID 65 (A): N 108.347 108.347 124.292 -15.945 RESID 65 (A): HA 5.402 5.402 4.808 0.594 RESID 65 (A): CA 49.267 49.267 50.676 -1.409 RESID 65 (A): CB 21.555 21.555 19.548 2.007 RESID 65 (A): H 9.874 9.874 8.740 1.134 RESID 66 (S): N 115.951 115.951 121.385 -5.434 RESID 66 (S): HA 4.909 4.909 5.371 -0.462 RESID 66 (S): CA 56.645 56.645 56.756 -0.111 RESID 66 (S): CB 63.823 63.823 64.567 -0.744 RESID 66 (S): H 8.938 8.938 8.587 0.351 RESID 67 (T): N 113.595 113.595 116.988 -3.393 RESID 67 (T): HA 4.649 4.649 4.728 -0.079 RESID 67 (T): CA 59.216 59.216 61.241 -2.025 RESID 67 (T): CB 69.006 69.006 71.767 -2.761 RESID 67 (T): H 8.258 8.258 8.680 -0.422 RESID 68 (L): N 124.152 124.152 122.761 1.391 RESID 68 (L): HA 4.356 4.356 4.710 -0.354 RESID 68 (L): CA 55.112 55.112 54.548 0.564 RESID 68 (L): CB 42.915 42.915 41.940 0.975 RESID 68 (L): H 8.616 8.616 8.346 0.270 RESID 69 (N): N 115.821 115.821 114.526 1.295 RESID 69 (N): HA 4.644 4.644 4.775 -0.131 RESID 69 (N): CA 51.456 51.456 51.437 0.019 RESID 69 (N): CB 42.306 42.306 40.109 2.197 RESID 69 (N): H 7.965 7.965 7.679 0.286 RESID 70 (Q): N 114.564 114.564 116.664 -2.100 RESID 70 (Q): HA 3.925 3.925 4.595 -0.670 RESID 70 (Q): CA 55.237 55.237 54.998 0.239 RESID 70 (Q): CB 29.006 29.006 28.652 0.354 RESID 70 (Q): H 8.287 8.287 8.596 -0.309 RESID 71 (G): N 108.006 108.006 108.301 -0.295 RESID 71 (G): CA 43.686 43.686 45.067 -1.381 RESID 71 (G): H 8.520 8.520 7.772 0.748 RESID 72 (N): N 117.784 117.784 120.441 -2.657 RESID 72 (N): HA 5.473 5.473 5.079 0.394 RESID 72 (N): CA 51.691 51.691 52.285 -0.594 RESID 72 (N): CB 39.896 39.896 41.807 -1.911 RESID 72 (N): H 8.420 8.420 8.384 0.036 RESID 73 (V): N 115.849 115.849 117.124 -1.275 RESID 73 (V): HA 4.531 4.531 4.569 -0.038 RESID 73 (V): CA 58.975 58.975 60.494 -1.519 RESID 73 (V): CB 35.179 35.179 34.692 0.487 RESID 73 (V): H 8.990 8.990 9.115 -0.125 RESID 74 (K): N 123.196 123.196 125.499 -2.303 RESID 74 (K): HA 5.156 5.156 4.671 0.485 RESID 74 (K): CA 53.881 53.881 54.708 -0.827 RESID 74 (K): CB 33.597 33.597 33.781 -0.184 RESID 74 (K): H 8.716 8.716 8.613 0.103 RESID 75 (V): N 129.522 129.522 128.945 0.577 RESID 75 (V): HA 4.542 4.542 4.674 -0.132 RESID 75 (V): CA 60.816 60.816 61.431 -0.615 RESID 75 (V): CB 32.483 32.483 31.654 0.829 RESID 75 (V): H 8.975 8.975 8.694 0.281 RESID 76 (T): N 120.548 120.548 124.034 -3.486 RESID 76 (T): HA 5.066 5.066 4.903 0.163 RESID 76 (T): CA 59.783 59.783 60.878 -1.095 RESID 76 (T): CB 70.733 70.733 70.354 0.379 RESID 76 (T): H 8.650 8.650 8.984 -0.334 RESID 77 (A): N 126.454 126.454 128.501 -2.047 RESID 77 (A): HA 4.380 4.380 5.436 -1.056 RESID 77 (A): CA 48.430 48.430 50.201 -1.771 RESID 77 (A): CB 20.544 20.544 23.271 -2.728 RESID 77 (A): H 8.674 8.674 8.667 0.007 RESID 78 (S): N 113.568 113.568 114.556 -0.988 RESID 78 (S): HA 5.376 5.376 4.909 0.467 RESID 78 (S): CA 56.077 56.077 58.442 -2.365 RESID 78 (S): CB 65.730 65.730 66.674 -0.944 RESID 78 (S): H 8.117 8.117 8.260 -0.143 RESID 79 (I): N 121.071 121.071 124.278 -3.207 RESID 79 (I): HA 4.141 4.141 4.468 -0.327 RESID 79 (I): CA 61.124 61.124 60.229 0.895 RESID 79 (I): CB 38.809 38.809 40.237 -1.428 RESID 79 (I): H 8.446 8.446 7.802 0.644 RESID 80 (G): N 117.157 117.157 116.723 0.434 RESID 80 (G): CA 46.006 46.006 46.554 -0.548 RESID 80 (G): H 8.899 8.899 8.562 0.337 RESID 81 (G): N 110.715 110.715 109.920 0.795 RESID 81 (G): CA 44.378 44.378 44.536 -0.158 RESID 81 (G): H 8.742 8.742 8.086 0.656 RESID 82 (I): N 124.113 124.113 120.506 3.607 RESID 82 (I): HA 4.200 4.200 4.028 0.172 RESID 82 (I): CA 59.033 59.033 60.832 -1.799 RESID 82 (I): CB 36.777 36.777 37.614 -0.837 RESID 82 (I): H 8.188 8.188 8.048 0.140 RESID 83 (Q): N 122.455 122.455 121.792 0.663 RESID 83 (Q): HA 5.395 5.395 4.533 0.862 RESID 83 (Q): CA 53.020 53.020 54.161 -1.141 RESID 83 (Q): CB 32.515 32.515 32.419 0.096 RESID 83 (Q): H 8.423 8.423 8.192 0.231 RESID 84 (G): N 111.437 111.437 107.777 3.660 RESID 84 (G): H 8.931 8.931 8.444 0.487 RESID 85 (S): N 113.878 113.878 116.188 -2.310 RESID 85 (S): HA 5.841 5.841 5.488 0.353 RESID 85 (S): CA 56.264 56.264 56.884 -0.620 RESID 85 (S): CB 66.946 66.946 66.229 0.717 RESID 85 (S): H 8.710 8.710 8.299 0.411 RESID 86 (T): N 115.389 115.389 115.684 -0.295 RESID 86 (T): HA 4.772 4.772 4.606 0.166 RESID 86 (T): CA 60.313 60.313 61.433 -1.120 RESID 86 (T): CB 69.852 69.852 71.900 -2.048 RESID 86 (T): H 8.854 8.854 8.945 -0.091 RESID 87 (D): N 124.623 124.623 122.067 2.556 RESID 87 (D): HA 5.436 5.436 4.892 0.544 RESID 87 (D): CA 53.796 53.796 53.603 0.193 RESID 87 (D): CB 42.010 42.010 42.901 -0.891 RESID 87 (D): H 7.953 7.953 8.492 -0.539 RESID 88 (F): N 123.574 123.574 123.697 -0.123 RESID 88 (F): HA 4.931 4.931 5.479 -0.548 RESID 88 (F): CA 56.968 56.968 56.140 0.828 RESID 88 (F): CB 42.884 42.884 43.683 -0.799 RESID 88 (F): H 9.094 9.094 9.087 0.007 RESID 89 (K): N 126.965 126.965 123.237 3.728 RESID 89 (K): HA 5.038 5.038 4.768 0.270 RESID 89 (K): CA 53.889 53.889 54.560 -0.671 RESID 89 (K): CB 34.669 34.669 34.878 -0.209 RESID 89 (K): H 7.269 7.269 8.498 -1.229 RESID 90 (V): N 126.148 126.148 127.463 -1.315 RESID 90 (V): HA 5.011 5.011 5.228 -0.217 RESID 90 (V): CA 59.547 59.547 60.938 -1.391 RESID 90 (V): CB 30.948 30.948 32.787 -1.839 RESID 90 (V): H 9.086 9.086 8.730 0.356 RESID 91 (T): N 120.505 120.505 120.882 -0.377 RESID 91 (T): HA 4.568 4.568 4.590 -0.022 RESID 91 (T): CA 59.348 59.348 60.191 -0.843 RESID 91 (T): CB 68.970 68.970 71.043 -2.072 RESID 91 (T): H 8.757 8.757 8.138 0.619 N HA C CA CB H RESID 3 (A): 0.916 -0.111 ----- 0.425 -1.960 0.719 RESID 4 (A): 1.637 -0.002 ----- -1.018 -0.899 -0.062 RESID 5 (L): 0.408 -1.049 ----- -2.056 -0.856 -0.257 RESID 6 (V): 1.550 -0.083 ----- -0.248 -1.093 0.606 RESID 7 (S): -2.158 -0.491 ----- -1.218 -1.640 -0.136 RESID 8 (I): 2.882 -0.305 ----- -0.596 -0.855 0.247 RESID 9 (S): 1.904 0.036 ----- -1.884 1.106 0.370 RESID 10 (V): 5.907 0.244 ----- 1.163 -1.231 0.510 RESID 11 (S): 0.699 ----- ----- ----- 1.248 0.763 RESID 12 (P): ----- 0.062 ----- -2.222 2.169 ----- RESID 13 (T): -3.243 0.327 ----- -0.792 -0.925 0.283 RESID 14 (N): -0.444 -0.304 ----- 0.758 -2.331 0.067 RESID 15 (S): -4.378 0.058 ----- -2.587 -0.801 1.369 RESID 16 (T): -2.914 0.071 ----- -1.771 0.359 -0.228 RESID 17 (V): -3.207 -0.293 ----- -0.267 -0.307 -1.133 RESID 18 (A): -1.128 -0.116 ----- -0.755 -0.622 -0.508 RESID 19 (K): -1.610 -0.442 ----- 0.410 -0.874 -0.602 RESID 20 (G): 1.255 ----- ----- -1.278 ----- 0.064 RESID 21 (L): 1.326 -0.081 ----- -1.416 -4.931 0.247 RESID 22 (Q): -2.754 -0.057 ----- -0.111 -1.097 -0.167 RESID 23 (E): -3.964 -0.067 ----- -2.064 0.781 -0.164 RESID 24 (N): 0.214 -0.274 ----- -1.081 0.150 0.518 RESID 25 (F): -3.267 -0.129 ----- -0.369 -3.837 -0.367 RESID 26 (K): -4.334 0.771 ----- -1.793 -1.005 1.683 RESID 27 (A): -0.804 -0.155 ----- -1.984 -1.189 0.744 RESID 28 (T): ----- 0.228 ----- -0.661 -1.041 0.647 RESID 29 (G): 2.305 ----- ----- 0.444 ----- 0.644 RESID 30 (I): 0.952 0.561 ----- 1.127 -3.980 -0.396 RESID 31 (F): 3.665 0.045 ----- 0.975 -0.515 0.290 RESID 32 (T): -2.196 0.192 ----- -0.341 -0.487 0.364 RESID 33 (D): -1.186 -0.135 ----- -1.416 -2.154 -0.784 RESID 34 (N): -2.287 -0.093 ----- -0.415 0.039 0.431 RESID 35 (S): -0.248 -0.281 ----- 0.075 -0.625 0.007 RESID 36 (N): -9.340 ----- ----- -2.491 1.596 -0.162 RESID 37 (S): -4.706 -0.032 ----- -0.791 -1.960 -0.137 RESID 38 (D): 2.294 0.288 ----- 0.793 -1.063 0.289 RESID 39 (I): 4.861 1.036 ----- -2.240 1.620 0.353 RESID 40 (T): 6.664 0.152 ----- ----- -0.275 0.328 RESID 41 (D): -5.068 -1.023 ----- -0.832 -2.163 0.029 RESID 42 (Q): -0.266 0.123 ----- -0.278 3.328 0.352 RESID 43 (V): -11.035 -0.051 ----- -4.453 -1.136 -1.091 RESID 44 (T): -9.541 -0.202 ----- 0.474 -0.858 0.829 RESID 45 (W): 3.838 0.293 ----- 1.020 -0.357 1.936 RESID 46 (D): 1.199 0.005 ----- -0.574 0.923 0.898 RESID 47 (S): -5.226 -0.283 ----- -3.230 0.327 0.052 RESID 48 (S): -1.340 0.013 ----- -0.172 -1.562 -0.102 RESID 49 (N): 3.257 0.368 ----- -1.379 -1.012 -0.380 RESID 50 (T): 7.482 0.052 ----- 0.109 -2.916 0.693 RESID 51 (D): -2.046 -0.145 ----- 0.179 -3.110 0.110 RESID 52 (I): -0.649 -0.395 ----- 0.635 0.100 -0.339 RESID 53 (L): -4.278 0.217 ----- -0.424 1.369 -0.286 RESID 54 (S): 4.583 0.150 ----- -3.057 -1.135 0.094 RESID 55 (I): -0.478 0.011 ----- -0.265 1.965 0.510 RESID 56 (S): -1.305 -0.309 ----- -0.430 -1.827 -0.697 RESID 57 (N): 2.199 0.233 ----- -0.408 1.194 0.297 RESID 58 (A): 3.484 -0.362 ----- -0.540 -1.271 0.229 RESID 59 (S): -1.636 0.535 ----- -1.181 -0.850 -0.119 RESID 60 (D): 1.268 -0.064 ----- -2.167 -1.519 -0.005 RESID 61 (S): -0.131 0.261 ----- -2.147 -1.266 -0.084 RESID 62 (H): -4.930 -0.413 ----- -0.242 -2.969 -0.148 RESID 63 (G): 5.545 ----- ----- -0.653 ----- 0.436 RESID 64 (L): 0.085 -0.740 ----- -0.113 -5.538 -1.243 RESID 65 (A): -15.945 0.594 ----- -1.409 2.007 1.134 RESID 66 (S): -5.434 -0.462 ----- -0.111 -0.744 0.351 RESID 67 (T): -3.393 -0.079 ----- -2.025 -2.761 -0.422 RESID 68 (L): 1.391 -0.354 ----- 0.564 0.975 0.270 RESID 69 (N): 1.295 -0.131 ----- 0.019 2.197 0.286 RESID 70 (Q): -2.100 -0.670 ----- 0.239 0.354 -0.309 RESID 71 (G): -0.295 ----- ----- -1.381 ----- 0.748 RESID 72 (N): -2.657 0.394 ----- -0.594 -1.911 0.036 RESID 73 (V): -1.275 -0.038 ----- -1.519 0.487 -0.125 RESID 74 (K): -2.303 0.485 ----- -0.827 -0.184 0.103 RESID 75 (V): 0.577 -0.132 ----- -0.615 0.829 0.281 RESID 76 (T): -3.486 0.163 ----- -1.095 0.379 -0.334 RESID 77 (A): -2.047 -1.056 ----- -1.771 -2.728 0.007 RESID 78 (S): -0.988 0.467 ----- -2.365 -0.944 -0.143 RESID 79 (I): -3.207 -0.327 ----- 0.895 -1.428 0.644 RESID 80 (G): 0.434 ----- ----- -0.548 ----- 0.337 RESID 81 (G): 0.795 ----- ----- -0.158 ----- 0.656 RESID 82 (I): 3.607 0.172 ----- -1.799 -0.837 0.140 RESID 83 (Q): 0.663 0.862 ----- -1.141 0.096 0.231 RESID 84 (G): 3.660 ----- ----- ----- ----- 0.487 RESID 85 (S): -2.310 0.353 ----- -0.620 0.717 0.411 RESID 86 (T): -0.295 0.166 ----- -1.120 -2.048 -0.091 RESID 87 (D): 2.556 0.544 ----- 0.193 -0.891 -0.539 RESID 88 (F): -0.123 -0.548 ----- 0.828 -0.799 0.007 RESID 89 (K): 3.728 0.270 ----- -0.671 -0.209 -1.229 RESID 90 (V): -1.315 -0.217 ----- -1.391 -1.839 0.356 RESID 91 (T): -0.377 -0.022 ----- -0.843 -2.072 0.619 DATA CS_STAT_INFO N RMS: 3.797 ppm Count: 87 Average Difference: 0.673 +/- 3.759 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 94 Average Difference: 0.054 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 87 Average Difference: 0.790 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.743 ppm Count: 83 Average Difference: 0.758 +/- 1.580 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 88 Average Difference: -0.140 +/- 0.557 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.481 -0.204 RESID 2 (P): CA 61.221 61.221 63.041 -1.820 RESID 2 (P): CB 31.416 31.416 32.668 -1.252 RESID 3 (A): N 123.804 123.804 122.682 1.122 RESID 3 (A): HA 4.206 4.206 4.353 -0.147 RESID 3 (A): CA 51.395 51.395 52.086 -0.691 RESID 3 (A): CB 18.840 18.840 19.792 -0.952 RESID 3 (A): H 8.647 8.647 7.981 0.666 RESID 4 (A): N 124.058 124.058 125.191 -1.133 RESID 4 (A): HA 4.709 4.709 4.766 -0.057 RESID 4 (A): CA 50.022 50.022 50.489 -0.467 RESID 4 (A): CB 19.897 19.897 21.491 -1.594 RESID 4 (A): H 8.239 8.239 8.281 -0.042 RESID 5 (L): N 124.018 124.018 119.789 4.229 RESID 5 (L): HA 3.372 3.372 4.317 -0.945 RESID 5 (L): CA 55.008 55.008 56.276 -1.268 RESID 5 (L): CB 41.242 41.242 42.133 -0.891 RESID 5 (L): H 8.560 8.560 8.731 -0.171 RESID 6 (V): N 123.357 123.357 120.161 3.196 RESID 6 (V): HA 4.097 4.097 4.277 -0.180 RESID 6 (V): CA 62.340 62.340 62.688 -0.348 RESID 6 (V): CB 32.948 32.948 33.935 -0.987 RESID 6 (V): H 9.119 9.119 8.296 0.823 RESID 7 (S): N 112.137 112.137 113.344 -1.207 RESID 7 (S): HA 4.445 4.445 4.679 -0.234 RESID 7 (S): CA 56.349 56.349 58.236 -1.887 RESID 7 (S): CB 64.361 64.361 65.002 -0.641 RESID 7 (S): H 7.680 7.680 7.569 0.111 RESID 8 (I): N 118.674 118.674 117.056 1.618 RESID 8 (I): HA 4.673 4.673 5.145 -0.472 RESID 8 (I): CA 59.146 59.146 59.510 -0.364 RESID 8 (I): CB 41.674 41.674 42.345 -0.671 RESID 8 (I): H 8.354 8.354 8.156 0.198 RESID 9 (S): N 121.319 121.319 119.277 2.042 RESID 9 (S): HA 4.863 4.863 4.897 -0.034 RESID 9 (S): CA 55.381 55.381 57.397 -2.016 RESID 9 (S): CB 64.243 64.243 63.852 0.391 RESID 9 (S): H 9.028 9.028 8.762 0.266 RESID 10 (V): N 127.509 127.509 127.332 0.177 RESID 10 (V): HA 5.050 5.050 4.446 0.604 RESID 10 (V): CA 60.912 60.912 61.514 -0.602 RESID 10 (V): CB 33.387 33.387 34.655 -1.268 RESID 10 (V): H 8.911 8.911 8.647 0.264 RESID 11 (S): N 121.860 121.860 122.176 -0.316 RESID 11 (S): CB 64.373 64.373 63.008 1.365 RESID 11 (S): H 9.206 9.206 8.811 0.395 RESID 12 (P): HA 4.704 4.704 4.095 0.609 RESID 12 (P): CA 60.899 60.899 62.432 -1.533 RESID 12 (P): CB 34.089 34.089 32.211 1.878 RESID 13 (T): N 116.137 116.137 116.936 -0.799 RESID 13 (T): HA 4.770 4.770 4.301 0.469 RESID 13 (T): CA 60.153 60.153 61.305 -1.152 RESID 13 (T): CB 69.426 69.426 70.105 -0.679 RESID 13 (T): H 8.679 8.679 7.803 0.876 RESID 14 (N): N 124.457 124.457 123.555 0.902 RESID 14 (N): HA 4.695 4.695 4.658 0.037 RESID 14 (N): CA 53.128 53.128 52.345 0.783 RESID 14 (N): CB 36.593 36.593 39.111 -2.518 RESID 14 (N): H 8.710 8.710 8.343 0.367 RESID 15 (S): N 113.673 113.673 112.889 0.784 RESID 15 (S): HA 4.648 4.648 4.198 0.450 RESID 15 (S): CA 55.644 55.644 58.909 -3.265 RESID 15 (S): CB 63.953 63.953 62.962 0.992 RESID 15 (S): H 9.127 9.127 8.370 0.757 RESID 16 (T): N 113.579 113.579 112.792 0.787 RESID 16 (T): HA 4.976 4.976 4.809 0.167 RESID 16 (T): CA 58.445 58.445 61.384 -2.939 RESID 16 (T): CB 70.534 70.534 70.425 0.109 RESID 16 (T): H 7.962 7.962 8.205 -0.243 RESID 17 (V): N 121.479 121.479 121.191 0.288 RESID 17 (V): HA 4.320 4.320 4.487 -0.167 RESID 17 (V): CA 59.937 59.937 59.710 0.227 RESID 17 (V): CB 35.404 35.404 35.947 -0.543 RESID 17 (V): H 7.969 7.969 8.871 -0.902 RESID 18 (A): N 126.014 126.014 127.994 -1.980 RESID 18 (A): HA 4.175 4.175 4.320 -0.145 RESID 18 (A): CA 50.963 50.963 52.198 -1.235 RESID 18 (A): CB 18.922 18.922 19.195 -0.273 RESID 18 (A): H 7.756 7.756 8.231 -0.475 RESID 19 (K): N 119.741 119.741 123.131 -3.390 RESID 19 (K): HA 3.487 3.487 4.055 -0.568 RESID 19 (K): CA 57.772 57.772 57.394 0.378 RESID 19 (K): CB 31.602 31.602 32.150 -0.548 RESID 19 (K): H 7.892 7.892 8.228 -0.336 RESID 20 (G): N 116.709 116.709 111.747 4.962 RESID 20 (G): CA 43.763 43.763 45.407 -1.644 RESID 20 (G): H 8.615 8.615 8.483 0.132 RESID 21 (L): N 123.004 123.004 123.912 -0.908 RESID 21 (L): HA 4.588 4.588 4.531 0.057 RESID 21 (L): CA 53.365 53.365 54.904 -1.539 RESID 21 (L): CB 40.962 40.962 46.364 -5.402 RESID 21 (L): H 8.013 8.013 8.059 -0.046 RESID 22 (Q): N 117.503 117.503 120.048 -2.545 RESID 22 (Q): HA 5.128 5.128 5.142 -0.014 RESID 22 (Q): CA 53.669 53.669 54.178 -0.509 RESID 22 (Q): CB 30.914 30.914 31.625 -0.711 RESID 22 (Q): H 8.223 8.223 8.357 -0.134 RESID 23 (E): N 118.126 118.126 124.274 -6.148 RESID 23 (E): HA 4.563 4.563 4.460 0.103 RESID 23 (E): CA 52.867 52.867 54.827 -1.960 RESID 23 (E): CB 32.874 32.874 33.295 -0.421 RESID 23 (E): H 8.188 8.188 8.613 -0.425 RESID 24 (N): N 125.841 125.841 118.683 7.158 RESID 24 (N): HA 4.778 4.778 4.908 -0.130 RESID 24 (N): CA 52.511 52.511 52.339 0.172 RESID 24 (N): CB 39.746 39.746 40.065 -0.319 RESID 24 (N): H 9.390 9.390 8.068 1.322 RESID 25 (F): N 122.824 122.824 121.852 0.972 RESID 25 (F): HA 4.651 4.651 4.884 -0.233 RESID 25 (F): CA 57.123 57.123 56.233 0.890 RESID 25 (F): CB 39.059 39.059 43.410 -4.351 RESID 25 (F): H 8.061 8.061 8.850 -0.789 RESID 26 (K): N 119.114 119.114 118.440 0.674 RESID 26 (K): HA 5.244 5.244 4.786 0.458 RESID 26 (K): CA 52.976 52.976 55.771 -2.795 RESID 26 (K): CB 34.661 34.661 37.116 -2.455 RESID 26 (K): H 9.255 9.255 8.736 0.519 RESID 27 (A): N 125.583 125.583 124.389 1.194 RESID 27 (A): HA 5.262 5.262 5.464 -0.202 RESID 27 (A): CA 48.817 48.817 51.008 -2.191 RESID 27 (A): CB 21.160 21.160 22.437 -1.277 RESID 27 (A): H 9.120 9.120 8.604 0.516 RESID 28 (T): HA 4.837 4.837 4.701 0.136 RESID 28 (T): CA 60.566 60.566 60.369 0.197 RESID 28 (T): CB 69.478 69.478 70.112 -0.634 RESID 28 (T): H 9.062 9.062 8.503 0.559 RESID 29 (G): N 115.789 115.789 113.181 2.608 RESID 29 (G): CA 44.316 44.316 43.606 0.710 RESID 29 (G): H 9.662 9.662 9.216 0.446 RESID 30 (I): N 123.084 123.084 123.713 -0.629 RESID 30 (I): HA 4.778 4.778 4.310 0.468 RESID 30 (I): CA 59.388 59.388 58.336 1.052 RESID 30 (I): CB 36.883 36.883 39.491 -2.608 RESID 30 (I): H 7.914 7.914 8.822 -0.908 RESID 31 (F): N 125.209 125.209 121.193 4.016 RESID 31 (F): HA 5.370 5.370 5.223 0.147 RESID 31 (F): CA 56.487 56.487 55.849 0.638 RESID 31 (F): CB 41.153 41.153 42.501 -1.348 RESID 31 (F): H 8.316 8.316 7.961 0.355 RESID 32 (T): N 113.842 113.842 117.300 -3.458 RESID 32 (T): HA 4.404 4.404 4.190 0.214 RESID 32 (T): CA 64.157 64.157 65.639 -1.482 RESID 32 (T): CB 68.540 68.540 69.028 -0.489 RESID 32 (T): H 9.335 9.335 8.778 0.557 RESID 33 (D): N 118.799 118.799 118.880 -0.081 RESID 33 (D): HA 4.621 4.621 4.619 0.002 RESID 33 (D): CA 51.963 51.963 53.195 -1.232 RESID 33 (D): CB 38.494 38.494 39.587 -1.093 RESID 33 (D): H 7.689 7.689 8.271 -0.582 RESID 34 (N): N 112.993 112.993 113.916 -0.923 RESID 34 (N): HA 4.348 4.348 4.290 0.058 RESID 34 (N): CA 54.346 54.346 54.804 -0.458 RESID 34 (N): CB 36.490 36.490 36.312 0.178 RESID 34 (N): H 8.370 8.370 8.079 0.291 RESID 35 (S): N 115.543 115.543 115.652 -0.109 RESID 35 (S): HA 4.413 4.413 4.606 -0.193 RESID 35 (S): CA 57.882 57.882 57.265 0.617 RESID 35 (S): CB 63.770 63.770 64.433 -0.663 RESID 35 (S): H 7.990 7.990 8.600 -0.610 RESID 36 (N): N 116.051 116.051 126.083 -10.032 RESID 36 (N): CA 50.674 50.674 52.908 -2.234 RESID 36 (N): CB 41.799 41.799 39.810 1.989 RESID 36 (N): H 8.518 8.518 8.757 -0.239 RESID 37 (S): N 113.191 113.191 120.208 -7.017 RESID 37 (S): HA 4.715 4.715 4.863 -0.148 RESID 37 (S): CA 56.801 56.801 57.252 -0.451 RESID 37 (S): CB 64.872 64.872 66.553 -1.681 RESID 37 (S): H 8.667 8.667 9.049 -0.382 RESID 38 (D): N 123.961 123.961 123.656 0.305 RESID 38 (D): HA 4.987 4.987 4.780 0.207 RESID 38 (D): CA 54.201 54.201 53.338 0.863 RESID 38 (D): CB 39.929 39.929 41.344 -1.415 RESID 38 (D): H 8.848 8.848 8.600 0.248 RESID 39 (I): N 121.217 121.217 116.090 5.127 RESID 39 (I): HA 4.871 4.871 3.745 1.126 RESID 39 (I): CA 59.707 59.707 62.117 -2.410 RESID 39 (I): CB 37.086 37.086 35.479 1.607 RESID 39 (I): H 8.815 8.815 8.311 0.504 RESID 40 (T): N 122.868 122.868 114.985 7.883 RESID 40 (T): HA 4.288 4.288 4.069 0.219 RESID 40 (T): CB 68.527 68.527 68.969 -0.442 RESID 40 (T): H 8.679 8.679 8.121 0.558 RESID 41 (D): N 114.082 114.082 119.129 -5.047 RESID 41 (D): HA 3.698 3.698 4.837 -1.139 RESID 41 (D): CA 53.478 53.478 53.810 -0.332 RESID 41 (D): CB 38.718 38.718 40.568 -1.850 RESID 41 (D): H 8.539 8.539 8.404 0.135 RESID 42 (Q): N 117.086 117.086 116.436 0.650 RESID 42 (Q): HA 4.151 4.151 4.025 0.126 RESID 42 (Q): CA 55.536 55.536 56.077 -0.541 RESID 42 (Q): CB 30.216 30.216 26.849 3.367 RESID 42 (Q): H 7.718 7.718 7.243 0.475 RESID 43 (V): N 109.916 109.916 121.639 -11.723 RESID 43 (V): HA 4.089 4.089 3.883 0.206 RESID 43 (V): CA 58.840 58.840 63.610 -4.770 RESID 43 (V): CB 31.273 31.273 31.149 0.124 RESID 43 (V): H 6.902 6.902 8.239 -1.337 RESID 44 (T): N 116.273 116.273 123.826 -7.553 RESID 44 (T): HA 4.315 4.315 4.553 -0.238 RESID 44 (T): CA 61.651 61.651 62.568 -0.917 RESID 44 (T): CB 68.890 68.890 68.968 -0.078 RESID 44 (T): H 8.787 8.787 7.700 1.087 RESID 45 (W): N 132.098 132.098 128.233 3.865 RESID 45 (W): HA 5.245 5.245 5.119 0.126 RESID 45 (W): CA 55.387 55.387 56.498 -1.111 RESID 45 (W): CB 30.077 30.077 31.188 -1.111 RESID 45 (W): H 10.351 10.351 8.349 2.002 RESID 46 (D): N 121.897 121.897 121.907 -0.010 RESID 46 (D): HA 4.857 4.857 5.071 -0.214 RESID 46 (D): CA 52.797 52.797 53.485 -0.688 RESID 46 (D): CB 45.075 45.075 45.717 -0.642 RESID 46 (D): H 9.471 9.471 9.128 0.343 RESID 47 (S): N 113.803 113.803 117.182 -3.379 RESID 47 (S): HA 5.043 5.043 5.129 -0.086 RESID 47 (S): CA 53.059 53.059 56.443 -3.384 RESID 47 (S): CB 64.880 64.880 64.704 0.176 RESID 47 (S): H 8.502 8.502 8.559 -0.057 RESID 48 (S): N 119.614 119.614 121.813 -2.199 RESID 48 (S): HA 4.264 4.264 4.277 -0.013 RESID 48 (S): CA 59.404 59.404 59.966 -0.562 RESID 48 (S): CB 62.026 62.026 63.444 -1.418 RESID 48 (S): H 8.517 8.517 8.581 -0.064 RESID 49 (N): N 118.259 118.259 115.218 3.041 RESID 49 (N): HA 4.898 4.898 4.513 0.385 RESID 49 (N): CA 52.841 52.841 54.242 -1.401 RESID 49 (N): CB 37.720 37.720 38.720 -1.000 RESID 49 (N): H 7.816 7.816 7.713 0.103 RESID 50 (T): N 119.289 119.289 114.823 4.466 RESID 50 (T): HA 4.541 4.541 4.524 0.017 RESID 50 (T): CA 62.137 62.137 63.399 -1.262 RESID 50 (T): CB 67.100 67.100 69.597 -2.497 RESID 50 (T): H 9.049 9.049 8.500 0.549 RESID 51 (D): N 118.825 118.825 119.747 -0.922 RESID 51 (D): HA 4.586 4.586 4.801 -0.215 RESID 51 (D): CA 54.690 54.690 54.148 0.542 RESID 51 (D): CB 39.658 39.658 43.315 -3.657 RESID 51 (D): H 8.251 8.251 8.104 0.147 RESID 52 (I): N 118.411 118.411 119.714 -1.303 RESID 52 (I): HA 3.925 3.925 4.200 -0.275 RESID 52 (I): CA 61.681 61.681 61.552 0.129 RESID 52 (I): CB 38.896 38.896 39.794 -0.898 RESID 52 (I): H 7.169 7.169 7.462 -0.293 RESID 53 (L): N 120.128 120.128 125.204 -5.076 RESID 53 (L): HA 5.021 5.021 4.935 0.086 RESID 53 (L): CA 53.281 53.281 54.025 -0.744 RESID 53 (L): CB 46.405 46.405 44.666 1.739 RESID 53 (L): H 7.876 7.876 8.043 -0.167 RESID 54 (S): N 122.251 122.251 116.287 5.964 RESID 54 (S): HA 4.959 4.959 4.827 0.132 RESID 54 (S): CA 54.724 54.724 56.706 -1.982 RESID 54 (S): CB 64.417 64.417 65.833 -1.416 RESID 54 (S): H 8.650 8.650 8.691 -0.041 RESID 55 (I): N 123.973 123.973 124.124 -0.151 RESID 55 (I): HA 4.901 4.901 4.237 0.664 RESID 55 (I): CA 58.868 58.868 60.438 -1.570 RESID 55 (I): CB 41.418 41.418 40.505 0.913 RESID 55 (I): H 9.082 9.082 8.477 0.605 RESID 56 (S): N 119.539 119.539 123.935 -4.396 RESID 56 (S): HA 4.387 4.387 4.737 -0.350 RESID 56 (S): CA 56.626 56.626 57.238 -0.612 RESID 56 (S): CB 63.106 63.106 64.708 -1.602 RESID 56 (S): H 7.905 7.905 8.195 -0.290 RESID 57 (N): N 124.209 124.209 126.190 -1.981 RESID 57 (N): HA 5.019 5.019 4.924 0.095 RESID 57 (N): CA 52.469 52.469 53.290 -0.821 RESID 57 (N): CB 40.090 40.090 39.533 0.557 RESID 57 (N): H 8.945 8.945 8.966 -0.021 RESID 58 (A): N 124.300 124.300 121.687 2.613 RESID 58 (A): HA 4.133 4.133 4.476 -0.343 RESID 58 (A): CA 51.287 51.287 52.165 -0.878 RESID 58 (A): CB 18.354 18.354 19.232 -0.878 RESID 58 (A): H 8.150 8.150 8.112 0.038 RESID 59 (S): N 113.299 113.299 115.141 -1.842 RESID 59 (S): HA 4.698 4.698 4.309 0.389 RESID 59 (S): CA 60.003 60.003 60.359 -0.356 RESID 59 (S): CB 62.574 62.574 63.531 -0.957 RESID 59 (S): H 8.377 8.377 8.700 -0.323 RESID 60 (D): N 116.275 116.275 116.356 -0.081 RESID 60 (D): HA 4.662 4.662 4.765 -0.103 RESID 60 (D): CA 52.759 52.759 55.224 -2.465 RESID 60 (D): CB 39.712 39.712 41.434 -1.722 RESID 60 (D): H 8.311 8.311 8.311 -0.000 RESID 61 (S): N 112.649 112.649 112.351 0.298 RESID 61 (S): HA 4.630 4.630 4.462 0.168 RESID 61 (S): CA 56.180 56.180 58.449 -2.269 RESID 61 (S): CB 61.843 61.843 63.762 -1.919 RESID 61 (S): H 7.588 7.588 7.772 -0.184 RESID 62 (H): N 119.790 119.790 122.017 -2.227 RESID 62 (H): HA 4.047 4.047 4.624 -0.577 RESID 62 (H): CA 56.919 56.919 55.598 1.321 RESID 62 (H): CB 27.524 27.524 29.907 -2.383 RESID 62 (H): H 8.030 8.030 8.150 -0.120 RESID 63 (G): N 113.301 113.301 107.821 5.480 RESID 63 (G): CA 43.653 43.653 44.271 -0.618 RESID 63 (G): H 8.733 8.733 8.137 0.596 RESID 64 (L): N 120.664 120.664 122.610 -1.946 RESID 64 (L): HA 4.386 4.386 5.124 -0.738 RESID 64 (L): CA 54.893 54.893 52.885 2.008 RESID 64 (L): CB 41.463 41.463 47.017 -5.554 RESID 64 (L): H 7.679 7.679 8.653 -0.974 RESID 65 (A): N 108.347 108.347 120.888 -12.541 RESID 65 (A): HA 5.402 5.402 4.597 0.805 RESID 65 (A): CA 49.267 49.267 51.629 -2.362 RESID 65 (A): CB 21.555 21.555 21.608 -0.053 RESID 65 (A): H 9.874 9.874 8.444 1.430 RESID 66 (S): N 115.951 115.951 119.485 -3.534 RESID 66 (S): HA 4.909 4.909 5.614 -0.705 RESID 66 (S): CA 56.645 56.645 56.621 0.024 RESID 66 (S): CB 63.823 63.823 65.179 -1.356 RESID 66 (S): H 8.938 8.938 8.780 0.158 RESID 67 (T): N 113.595 113.595 116.164 -2.569 RESID 67 (T): HA 4.649 4.649 4.704 -0.055 RESID 67 (T): CA 59.216 59.216 60.515 -1.299 RESID 67 (T): CB 69.006 69.006 70.841 -1.835 RESID 67 (T): H 8.258 8.258 8.530 -0.272 RESID 68 (L): N 124.152 124.152 123.348 0.804 RESID 68 (L): HA 4.356 4.356 4.785 -0.429 RESID 68 (L): CA 55.112 55.112 54.508 0.604 RESID 68 (L): CB 42.915 42.915 42.025 0.890 RESID 68 (L): H 8.616 8.616 7.934 0.682 RESID 69 (N): N 115.821 115.821 115.577 0.244 RESID 69 (N): HA 4.644 4.644 4.833 -0.189 RESID 69 (N): CA 51.456 51.456 51.389 0.067 RESID 69 (N): CB 42.306 42.306 40.258 2.048 RESID 69 (N): H 7.965 7.965 7.566 0.399 RESID 70 (Q): N 114.564 114.564 115.563 -0.999 RESID 70 (Q): HA 3.925 3.925 4.668 -0.743 RESID 70 (Q): CA 55.237 55.237 54.813 0.424 RESID 70 (Q): CB 29.006 29.006 28.489 0.517 RESID 70 (Q): H 8.287 8.287 8.577 -0.290 RESID 71 (G): N 108.006 108.006 108.874 -0.868 RESID 71 (G): CA 43.686 43.686 45.258 -1.572 RESID 71 (G): H 8.520 8.520 8.180 0.340 RESID 72 (N): N 117.784 117.784 118.319 -0.535 RESID 72 (N): HA 5.473 5.473 5.087 0.386 RESID 72 (N): CA 51.691 51.691 52.128 -0.437 RESID 72 (N): CB 39.896 39.896 40.477 -0.581 RESID 72 (N): H 8.420 8.420 8.353 0.067 RESID 73 (V): N 115.849 115.849 116.983 -1.134 RESID 73 (V): HA 4.531 4.531 4.600 -0.069 RESID 73 (V): CA 58.975 58.975 59.452 -0.477 RESID 73 (V): CB 35.179 35.179 35.460 -0.281 RESID 73 (V): H 8.990 8.990 9.043 -0.053 RESID 74 (K): N 123.196 123.196 122.694 0.502 RESID 74 (K): HA 5.156 5.156 4.640 0.516 RESID 74 (K): CA 53.881 53.881 54.950 -1.069 RESID 74 (K): CB 33.597 33.597 33.568 0.029 RESID 74 (K): H 8.716 8.716 8.504 0.212 RESID 75 (V): N 129.522 129.522 130.358 -0.836 RESID 75 (V): HA 4.542 4.542 5.152 -0.610 RESID 75 (V): CA 60.816 60.816 61.879 -1.063 RESID 75 (V): CB 32.483 32.483 32.317 0.166 RESID 75 (V): H 8.975 8.975 8.287 0.688 RESID 76 (T): N 120.548 120.548 123.446 -2.898 RESID 76 (T): HA 5.066 5.066 5.040 0.026 RESID 76 (T): CA 59.783 59.783 60.960 -1.177 RESID 76 (T): CB 70.733 70.733 71.988 -1.255 RESID 76 (T): H 8.650 8.650 8.903 -0.253 RESID 77 (A): N 126.454 126.454 125.177 1.277 RESID 77 (A): HA 4.380 4.380 5.276 -0.896 RESID 77 (A): CA 48.430 48.430 50.409 -1.979 RESID 77 (A): CB 20.544 20.544 22.264 -1.720 RESID 77 (A): H 8.674 8.674 8.633 0.041 RESID 78 (S): N 113.568 113.568 113.860 -0.292 RESID 78 (S): HA 5.376 5.376 4.698 0.678 RESID 78 (S): CA 56.077 56.077 58.440 -2.363 RESID 78 (S): CB 65.730 65.730 66.252 -0.522 RESID 78 (S): H 8.117 8.117 7.947 0.170 RESID 79 (I): N 121.071 121.071 125.384 -4.313 RESID 79 (I): HA 4.141 4.141 4.361 -0.220 RESID 79 (I): CA 61.124 61.124 60.176 0.948 RESID 79 (I): CB 38.809 38.809 40.269 -1.460 RESID 79 (I): H 8.446 8.446 7.791 0.655 RESID 80 (G): N 117.157 117.157 116.962 0.195 RESID 80 (G): CA 46.006 46.006 46.262 -0.256 RESID 80 (G): H 8.899 8.899 8.307 0.592 RESID 81 (G): N 110.715 110.715 110.315 0.400 RESID 81 (G): CA 44.378 44.378 43.926 0.452 RESID 81 (G): H 8.742 8.742 7.906 0.836 RESID 82 (I): N 124.113 124.113 117.480 6.633 RESID 82 (I): HA 4.200 4.200 3.752 0.448 RESID 82 (I): CA 59.033 59.033 61.372 -2.339 RESID 82 (I): CB 36.777 36.777 38.184 -1.407 RESID 82 (I): H 8.188 8.188 8.287 -0.099 RESID 83 (Q): N 122.455 122.455 120.212 2.243 RESID 83 (Q): HA 5.395 5.395 4.434 0.961 RESID 83 (Q): CA 53.020 53.020 54.306 -1.286 RESID 83 (Q): CB 32.515 32.515 31.366 1.149 RESID 83 (Q): H 8.423 8.423 8.208 0.215 RESID 84 (G): N 111.437 111.437 108.129 3.308 RESID 84 (G): H 8.931 8.931 8.377 0.554 RESID 85 (S): N 113.878 113.878 117.103 -3.225 RESID 85 (S): HA 5.841 5.841 5.112 0.729 RESID 85 (S): CA 56.264 56.264 56.900 -0.636 RESID 85 (S): CB 66.946 66.946 66.167 0.779 RESID 85 (S): H 8.710 8.710 8.383 0.327 RESID 86 (T): N 115.389 115.389 116.368 -0.979 RESID 86 (T): HA 4.772 4.772 4.603 0.169 RESID 86 (T): CA 60.313 60.313 61.514 -1.201 RESID 86 (T): CB 69.852 69.852 72.044 -2.192 RESID 86 (T): H 8.854 8.854 8.938 -0.084 RESID 87 (D): N 124.623 124.623 122.725 1.898 RESID 87 (D): HA 5.436 5.436 4.921 0.515 RESID 87 (D): CA 53.796 53.796 53.030 0.766 RESID 87 (D): CB 42.010 42.010 42.944 -0.934 RESID 87 (D): H 7.953 7.953 8.298 -0.345 RESID 88 (F): N 123.574 123.574 124.432 -0.858 RESID 88 (F): HA 4.931 4.931 5.405 -0.474 RESID 88 (F): CA 56.968 56.968 56.361 0.607 RESID 88 (F): CB 42.884 42.884 44.069 -1.185 RESID 88 (F): H 9.094 9.094 8.085 1.009 RESID 89 (K): N 126.965 126.965 124.904 2.061 RESID 89 (K): HA 5.038 5.038 4.954 0.084 RESID 89 (K): CA 53.889 53.889 55.472 -1.583 RESID 89 (K): CB 34.669 34.669 35.304 -0.635 RESID 89 (K): H 7.269 7.269 8.536 -1.267 RESID 90 (V): N 126.148 126.148 129.490 -3.342 RESID 90 (V): HA 5.011 5.011 5.020 -0.009 RESID 90 (V): CA 59.547 59.547 61.517 -1.970 RESID 90 (V): CB 30.948 30.948 32.197 -1.249 RESID 90 (V): H 9.086 9.086 8.574 0.512 RESID 91 (T): N 120.505 120.505 122.346 -1.841 RESID 91 (T): HA 4.568 4.568 4.631 -0.063 RESID 91 (T): CA 59.348 59.348 61.312 -1.964 RESID 91 (T): CB 68.970 68.970 70.547 -1.577 RESID 91 (T): H 8.757 8.757 8.074 0.683 N HA C CA CB H RESID 3 (A): 1.122 -0.147 ----- -0.691 -0.952 0.666 RESID 4 (A): -1.133 -0.057 ----- -0.467 -1.594 -0.042 RESID 5 (L): 4.229 -0.945 ----- -1.268 -0.891 -0.171 RESID 6 (V): 3.196 -0.180 ----- -0.348 -0.987 0.823 RESID 7 (S): -1.207 -0.234 ----- -1.887 -0.641 0.111 RESID 8 (I): 1.618 -0.472 ----- -0.364 -0.671 0.198 RESID 9 (S): 2.042 -0.034 ----- -2.016 0.391 0.266 RESID 10 (V): 0.177 0.604 ----- -0.602 -1.268 0.264 RESID 11 (S): -0.316 ----- ----- ----- 1.365 0.395 RESID 12 (P): ----- 0.609 ----- -1.533 1.878 ----- RESID 13 (T): -0.799 0.469 ----- -1.152 -0.679 0.876 RESID 14 (N): 0.902 0.037 ----- 0.783 -2.518 0.367 RESID 15 (S): 0.784 0.450 ----- -3.265 0.992 0.757 RESID 16 (T): 0.787 0.167 ----- -2.939 0.109 -0.243 RESID 17 (V): 0.288 -0.167 ----- 0.227 -0.543 -0.902 RESID 18 (A): -1.980 -0.145 ----- -1.235 -0.273 -0.475 RESID 19 (K): -3.390 -0.568 ----- 0.378 -0.548 -0.336 RESID 20 (G): 4.962 ----- ----- -1.644 ----- 0.132 RESID 21 (L): -0.908 0.057 ----- -1.539 -5.402 -0.046 RESID 22 (Q): -2.545 -0.014 ----- -0.509 -0.711 -0.134 RESID 23 (E): -6.148 0.103 ----- -1.960 -0.421 -0.425 RESID 24 (N): 7.158 -0.130 ----- 0.172 -0.319 1.322 RESID 25 (F): 0.972 -0.233 ----- 0.890 -4.351 -0.789 RESID 26 (K): 0.674 0.458 ----- -2.795 -2.455 0.519 RESID 27 (A): 1.194 -0.202 ----- -2.191 -1.277 0.516 RESID 28 (T): ----- 0.136 ----- 0.197 -0.634 0.559 RESID 29 (G): 2.608 ----- ----- 0.710 ----- 0.446 RESID 30 (I): -0.629 0.468 ----- 1.052 -2.608 -0.908 RESID 31 (F): 4.016 0.147 ----- 0.638 -1.348 0.355 RESID 32 (T): -3.458 0.214 ----- -1.482 -0.489 0.557 RESID 33 (D): -0.081 0.002 ----- -1.232 -1.093 -0.582 RESID 34 (N): -0.923 0.058 ----- -0.458 0.178 0.291 RESID 35 (S): -0.109 -0.193 ----- 0.617 -0.663 -0.610 RESID 36 (N): -10.032 ----- ----- -2.234 1.989 -0.239 RESID 37 (S): -7.017 -0.148 ----- -0.451 -1.681 -0.382 RESID 38 (D): 0.305 0.207 ----- 0.863 -1.415 0.248 RESID 39 (I): 5.127 1.126 ----- -2.410 1.607 0.504 RESID 40 (T): 7.883 0.219 ----- ----- -0.442 0.558 RESID 41 (D): -5.047 -1.139 ----- -0.332 -1.850 0.135 RESID 42 (Q): 0.650 0.126 ----- -0.541 3.367 0.475 RESID 43 (V): -11.723 0.206 ----- -4.770 0.124 -1.337 RESID 44 (T): -7.553 -0.238 ----- -0.917 -0.078 1.087 RESID 45 (W): 3.865 0.126 ----- -1.111 -1.111 2.002 RESID 46 (D): -0.010 -0.214 ----- -0.688 -0.642 0.343 RESID 47 (S): -3.379 -0.086 ----- -3.384 0.176 -0.057 RESID 48 (S): -2.199 -0.013 ----- -0.562 -1.418 -0.064 RESID 49 (N): 3.041 0.385 ----- -1.401 -1.000 0.103 RESID 50 (T): 4.466 0.017 ----- -1.262 -2.497 0.549 RESID 51 (D): -0.922 -0.215 ----- 0.542 -3.657 0.147 RESID 52 (I): -1.303 -0.275 ----- 0.129 -0.898 -0.293 RESID 53 (L): -5.076 0.086 ----- -0.744 1.739 -0.167 RESID 54 (S): 5.964 0.132 ----- -1.982 -1.416 -0.041 RESID 55 (I): -0.151 0.664 ----- -1.570 0.913 0.605 RESID 56 (S): -4.396 -0.350 ----- -0.612 -1.602 -0.290 RESID 57 (N): -1.981 0.095 ----- -0.821 0.557 -0.021 RESID 58 (A): 2.613 -0.343 ----- -0.878 -0.878 0.038 RESID 59 (S): -1.842 0.389 ----- -0.356 -0.957 -0.323 RESID 60 (D): -0.081 -0.103 ----- -2.465 -1.722 -0.000 RESID 61 (S): 0.298 0.168 ----- -2.269 -1.919 -0.184 RESID 62 (H): -2.227 -0.577 ----- 1.321 -2.383 -0.120 RESID 63 (G): 5.480 ----- ----- -0.618 ----- 0.596 RESID 64 (L): -1.946 -0.738 ----- 2.008 -5.554 -0.974 RESID 65 (A): -12.541 0.805 ----- -2.362 -0.053 1.430 RESID 66 (S): -3.534 -0.705 ----- 0.024 -1.356 0.158 RESID 67 (T): -2.569 -0.055 ----- -1.299 -1.835 -0.272 RESID 68 (L): 0.804 -0.429 ----- 0.604 0.890 0.682 RESID 69 (N): 0.244 -0.189 ----- 0.067 2.048 0.399 RESID 70 (Q): -0.999 -0.743 ----- 0.424 0.517 -0.290 RESID 71 (G): -0.868 ----- ----- -1.572 ----- 0.340 RESID 72 (N): -0.535 0.386 ----- -0.437 -0.581 0.067 RESID 73 (V): -1.134 -0.069 ----- -0.477 -0.281 -0.053 RESID 74 (K): 0.502 0.516 ----- -1.069 0.029 0.212 RESID 75 (V): -0.836 -0.610 ----- -1.063 0.166 0.688 RESID 76 (T): -2.898 0.026 ----- -1.177 -1.255 -0.253 RESID 77 (A): 1.277 -0.896 ----- -1.979 -1.720 0.041 RESID 78 (S): -0.292 0.678 ----- -2.363 -0.522 0.170 RESID 79 (I): -4.313 -0.220 ----- 0.948 -1.460 0.655 RESID 80 (G): 0.195 ----- ----- -0.256 ----- 0.592 RESID 81 (G): 0.400 ----- ----- 0.452 ----- 0.836 RESID 82 (I): 6.633 0.448 ----- -2.339 -1.407 -0.099 RESID 83 (Q): 2.243 0.961 ----- -1.286 1.149 0.215 RESID 84 (G): 3.308 ----- ----- ----- ----- 0.554 RESID 85 (S): -3.225 0.729 ----- -0.636 0.779 0.327 RESID 86 (T): -0.979 0.169 ----- -1.201 -2.192 -0.084 RESID 87 (D): 1.898 0.515 ----- 0.766 -0.934 -0.345 RESID 88 (F): -0.858 -0.474 ----- 0.607 -1.185 1.009 RESID 89 (K): 2.061 0.084 ----- -1.583 -0.635 -1.267 RESID 90 (V): -3.342 -0.009 ----- -1.970 -1.249 0.512 RESID 91 (T): -1.841 -0.063 ----- -1.964 -1.577 0.683 DATA CS_STAT_INFO N RMS: 3.679 ppm Count: 87 Average Difference: 0.406 +/- 3.677 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 94 Average Difference: 0.022 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.488 ppm Count: 87 Average Difference: 0.878 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.661 ppm Count: 83 Average Difference: 0.783 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 88 Average Difference: -0.154 +/- 0.561 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.117 -0.840 RESID 2 (P): CA 61.221 61.221 62.799 -1.578 RESID 2 (P): CB 31.416 31.416 33.646 -2.230 RESID 3 (A): N 123.804 123.804 122.354 1.450 RESID 3 (A): HA 4.206 4.206 4.438 -0.232 RESID 3 (A): CA 51.395 51.395 51.748 -0.353 RESID 3 (A): CB 18.840 18.840 21.113 -2.273 RESID 3 (A): H 8.647 8.647 8.132 0.515 RESID 4 (A): N 124.058 124.058 123.745 0.313 RESID 4 (A): HA 4.709 4.709 5.035 -0.326 RESID 4 (A): CA 50.022 50.022 50.751 -0.729 RESID 4 (A): CB 19.897 19.897 21.262 -1.365 RESID 4 (A): H 8.239 8.239 8.528 -0.289 RESID 5 (L): N 124.018 124.018 119.421 4.597 RESID 5 (L): HA 3.372 3.372 3.738 -0.366 RESID 5 (L): CA 55.008 55.008 56.032 -1.024 RESID 5 (L): CB 41.242 41.242 41.916 -0.674 RESID 5 (L): H 8.560 8.560 8.473 0.087 RESID 6 (V): N 123.357 123.357 117.503 5.854 RESID 6 (V): HA 4.097 4.097 4.239 -0.142 RESID 6 (V): CA 62.340 62.340 62.492 -0.152 RESID 6 (V): CB 32.948 32.948 33.913 -0.966 RESID 6 (V): H 9.119 9.119 7.993 1.126 RESID 7 (S): N 112.137 112.137 113.412 -1.275 RESID 7 (S): HA 4.445 4.445 4.554 -0.109 RESID 7 (S): CA 56.349 56.349 57.676 -1.327 RESID 7 (S): CB 64.361 64.361 66.212 -1.851 RESID 7 (S): H 7.680 7.680 7.554 0.126 RESID 8 (I): N 118.674 118.674 121.239 -2.565 RESID 8 (I): HA 4.673 4.673 5.038 -0.365 RESID 8 (I): CA 59.146 59.146 58.939 0.207 RESID 8 (I): CB 41.674 41.674 42.235 -0.561 RESID 8 (I): H 8.354 8.354 8.357 -0.003 RESID 9 (S): N 121.319 121.319 124.624 -3.305 RESID 9 (S): HA 4.863 4.863 4.854 0.009 RESID 9 (S): CA 55.381 55.381 57.803 -2.422 RESID 9 (S): CB 64.243 64.243 63.164 1.079 RESID 9 (S): H 9.028 9.028 8.816 0.212 RESID 10 (V): N 127.509 127.509 121.520 5.989 RESID 10 (V): HA 5.050 5.050 4.947 0.103 RESID 10 (V): CA 60.912 60.912 60.267 0.645 RESID 10 (V): CB 33.387 33.387 34.392 -1.005 RESID 10 (V): H 8.911 8.911 8.422 0.489 RESID 11 (S): N 121.860 121.860 121.557 0.303 RESID 11 (S): CB 64.373 64.373 62.854 1.519 RESID 11 (S): H 9.206 9.206 8.543 0.663 RESID 12 (P): HA 4.704 4.704 4.099 0.605 RESID 12 (P): CA 60.899 60.899 62.365 -1.466 RESID 12 (P): CB 34.089 34.089 32.493 1.596 RESID 13 (T): N 116.137 116.137 118.804 -2.667 RESID 13 (T): HA 4.770 4.770 4.347 0.423 RESID 13 (T): CA 60.153 60.153 61.212 -1.059 RESID 13 (T): CB 69.426 69.426 70.064 -0.638 RESID 13 (T): H 8.679 8.679 8.416 0.263 RESID 14 (N): N 124.457 124.457 125.004 -0.547 RESID 14 (N): HA 4.695 4.695 4.671 0.024 RESID 14 (N): CA 53.128 53.128 52.054 1.074 RESID 14 (N): CB 36.593 36.593 37.484 -0.891 RESID 14 (N): H 8.710 8.710 8.775 -0.065 RESID 15 (S): N 113.673 113.673 116.467 -2.794 RESID 15 (S): HA 4.648 4.648 4.629 0.019 RESID 15 (S): CA 55.644 55.644 56.651 -1.007 RESID 15 (S): CB 63.953 63.953 64.586 -0.633 RESID 15 (S): H 9.127 9.127 7.373 1.754 RESID 16 (T): N 113.579 113.579 115.870 -2.291 RESID 16 (T): HA 4.976 4.976 4.962 0.014 RESID 16 (T): CA 58.445 58.445 60.754 -2.309 RESID 16 (T): CB 70.534 70.534 70.049 0.485 RESID 16 (T): H 7.962 7.962 8.246 -0.284 RESID 17 (V): N 121.479 121.479 123.366 -1.887 RESID 17 (V): HA 4.320 4.320 4.554 -0.234 RESID 17 (V): CA 59.937 59.937 60.715 -0.778 RESID 17 (V): CB 35.404 35.404 35.816 -0.412 RESID 17 (V): H 7.969 7.969 8.765 -0.796 RESID 18 (A): N 126.014 126.014 125.646 0.368 RESID 18 (A): HA 4.175 4.175 4.835 -0.660 RESID 18 (A): CA 50.963 50.963 51.623 -0.660 RESID 18 (A): CB 18.922 18.922 19.584 -0.662 RESID 18 (A): H 7.756 7.756 8.337 -0.581 RESID 19 (K): N 119.741 119.741 123.188 -3.447 RESID 19 (K): HA 3.487 3.487 3.914 -0.427 RESID 19 (K): CA 57.772 57.772 56.808 0.964 RESID 19 (K): CB 31.602 31.602 32.228 -0.626 RESID 19 (K): H 7.892 7.892 7.759 0.133 RESID 20 (G): N 116.709 116.709 111.877 4.832 RESID 20 (G): CA 43.763 43.763 45.235 -1.472 RESID 20 (G): H 8.615 8.615 8.712 -0.097 RESID 21 (L): N 123.004 123.004 120.735 2.269 RESID 21 (L): HA 4.588 4.588 4.727 -0.139 RESID 21 (L): CA 53.365 53.365 53.825 -0.460 RESID 21 (L): CB 40.962 40.962 46.156 -5.194 RESID 21 (L): H 8.013 8.013 7.649 0.364 RESID 22 (Q): N 117.503 117.503 116.576 0.927 RESID 22 (Q): HA 5.128 5.128 5.053 0.075 RESID 22 (Q): CA 53.669 53.669 54.465 -0.796 RESID 22 (Q): CB 30.914 30.914 32.179 -1.265 RESID 22 (Q): H 8.223 8.223 8.161 0.062 RESID 23 (E): N 118.126 118.126 119.722 -1.596 RESID 23 (E): HA 4.563 4.563 4.610 -0.047 RESID 23 (E): CA 52.867 52.867 55.318 -2.451 RESID 23 (E): CB 32.874 32.874 33.823 -0.949 RESID 23 (E): H 8.188 8.188 8.498 -0.310 RESID 24 (N): N 125.841 125.841 121.090 4.751 RESID 24 (N): HA 4.778 4.778 5.129 -0.351 RESID 24 (N): CA 52.511 52.511 52.899 -0.388 RESID 24 (N): CB 39.746 39.746 40.222 -0.476 RESID 24 (N): H 9.390 9.390 8.639 0.751 RESID 25 (F): N 122.824 122.824 121.628 1.196 RESID 25 (F): HA 4.651 4.651 4.736 -0.085 RESID 25 (F): CA 57.123 57.123 56.842 0.281 RESID 25 (F): CB 39.059 39.059 42.011 -2.952 RESID 25 (F): H 8.061 8.061 8.703 -0.642 RESID 26 (K): N 119.114 119.114 119.998 -0.884 RESID 26 (K): HA 5.244 5.244 4.605 0.639 RESID 26 (K): CA 52.976 52.976 55.761 -2.785 RESID 26 (K): CB 34.661 34.661 34.953 -0.292 RESID 26 (K): H 9.255 9.255 8.575 0.680 RESID 27 (A): N 125.583 125.583 128.405 -2.822 RESID 27 (A): HA 5.262 5.262 5.339 -0.077 RESID 27 (A): CA 48.817 48.817 51.430 -2.613 RESID 27 (A): CB 21.160 21.160 21.867 -0.707 RESID 27 (A): H 9.120 9.120 8.551 0.569 RESID 28 (T): HA 4.837 4.837 4.704 0.133 RESID 28 (T): CA 60.566 60.566 61.749 -1.183 RESID 28 (T): CB 69.478 69.478 70.587 -1.109 RESID 28 (T): H 9.062 9.062 8.356 0.706 RESID 29 (G): N 115.789 115.789 114.993 0.796 RESID 29 (G): CA 44.316 44.316 44.186 0.130 RESID 29 (G): H 9.662 9.662 9.078 0.584 RESID 30 (I): N 123.084 123.084 123.405 -0.321 RESID 30 (I): HA 4.778 4.778 4.511 0.267 RESID 30 (I): CA 59.388 59.388 60.317 -0.929 RESID 30 (I): CB 36.883 36.883 41.833 -4.950 RESID 30 (I): H 7.914 7.914 8.969 -1.055 RESID 31 (F): N 125.209 125.209 122.259 2.950 RESID 31 (F): HA 5.370 5.370 5.175 0.195 RESID 31 (F): CA 56.487 56.487 56.350 0.137 RESID 31 (F): CB 41.153 41.153 42.210 -1.057 RESID 31 (F): H 8.316 8.316 8.356 -0.040 RESID 32 (T): N 113.842 113.842 116.510 -2.668 RESID 32 (T): HA 4.404 4.404 4.082 0.322 RESID 32 (T): CA 64.157 64.157 65.522 -1.365 RESID 32 (T): CB 68.540 68.540 68.759 -0.219 RESID 32 (T): H 9.335 9.335 8.845 0.490 RESID 33 (D): N 118.799 118.799 120.376 -1.577 RESID 33 (D): HA 4.621 4.621 4.715 -0.094 RESID 33 (D): CA 51.963 51.963 53.422 -1.459 RESID 33 (D): CB 38.494 38.494 40.493 -1.999 RESID 33 (D): H 7.689 7.689 8.283 -0.594 RESID 34 (N): N 112.993 112.993 113.946 -0.953 RESID 34 (N): HA 4.348 4.348 4.350 -0.002 RESID 34 (N): CA 54.346 54.346 54.002 0.344 RESID 34 (N): CB 36.490 36.490 37.381 -0.891 RESID 34 (N): H 8.370 8.370 7.937 0.433 RESID 35 (S): N 115.543 115.543 114.835 0.708 RESID 35 (S): HA 4.413 4.413 4.611 -0.198 RESID 35 (S): CA 57.882 57.882 57.431 0.451 RESID 35 (S): CB 63.770 63.770 64.520 -0.750 RESID 35 (S): H 7.990 7.990 7.998 -0.008 RESID 36 (N): N 116.051 116.051 125.669 -9.618 RESID 36 (N): CA 50.674 50.674 53.491 -2.817 RESID 36 (N): CB 41.799 41.799 40.294 1.506 RESID 36 (N): H 8.518 8.518 8.793 -0.275 RESID 37 (S): N 113.191 113.191 116.269 -3.078 RESID 37 (S): HA 4.715 4.715 4.840 -0.125 RESID 37 (S): CA 56.801 56.801 57.401 -0.600 RESID 37 (S): CB 64.872 64.872 66.282 -1.410 RESID 37 (S): H 8.667 8.667 9.095 -0.428 RESID 38 (D): N 123.961 123.961 120.322 3.639 RESID 38 (D): HA 4.987 4.987 4.754 0.233 RESID 38 (D): CA 54.201 54.201 53.307 0.894 RESID 38 (D): CB 39.929 39.929 41.132 -1.203 RESID 38 (D): H 8.848 8.848 8.491 0.357 RESID 39 (I): N 121.217 121.217 116.397 4.820 RESID 39 (I): HA 4.871 4.871 3.822 1.049 RESID 39 (I): CA 59.707 59.707 61.909 -2.202 RESID 39 (I): CB 37.086 37.086 35.315 1.771 RESID 39 (I): H 8.815 8.815 8.220 0.595 RESID 40 (T): N 122.868 122.868 114.283 8.585 RESID 40 (T): HA 4.288 4.288 4.197 0.091 RESID 40 (T): CB 68.527 68.527 69.245 -0.718 RESID 40 (T): H 8.679 8.679 8.246 0.433 RESID 41 (D): N 114.082 114.082 119.313 -5.231 RESID 41 (D): HA 3.698 3.698 4.827 -1.129 RESID 41 (D): CA 53.478 53.478 53.755 -0.278 RESID 41 (D): CB 38.718 38.718 40.114 -1.396 RESID 41 (D): H 8.539 8.539 8.472 0.067 RESID 42 (Q): N 117.086 117.086 116.156 0.930 RESID 42 (Q): HA 4.151 4.151 4.005 0.146 RESID 42 (Q): CA 55.536 55.536 55.804 -0.268 RESID 42 (Q): CB 30.216 30.216 27.014 3.202 RESID 42 (Q): H 7.718 7.718 7.366 0.352 RESID 43 (V): N 109.916 109.916 121.021 -11.105 RESID 43 (V): HA 4.089 4.089 3.871 0.218 RESID 43 (V): CA 58.840 58.840 63.480 -4.639 RESID 43 (V): CB 31.273 31.273 32.465 -1.192 RESID 43 (V): H 6.902 6.902 8.188 -1.286 RESID 44 (T): N 116.273 116.273 126.767 -10.494 RESID 44 (T): HA 4.315 4.315 4.411 -0.096 RESID 44 (T): CA 61.651 61.651 62.382 -0.731 RESID 44 (T): CB 68.890 68.890 68.888 0.002 RESID 44 (T): H 8.787 8.787 7.971 0.816 RESID 45 (W): N 132.098 132.098 124.660 7.438 RESID 45 (W): HA 5.245 5.245 4.882 0.363 RESID 45 (W): CA 55.387 55.387 54.917 0.470 RESID 45 (W): CB 30.077 30.077 31.333 -1.256 RESID 45 (W): H 10.351 10.351 7.868 2.483 RESID 46 (D): N 121.897 121.897 121.864 0.033 RESID 46 (D): HA 4.857 4.857 4.981 -0.124 RESID 46 (D): CA 52.797 52.797 53.468 -0.671 RESID 46 (D): CB 45.075 45.075 44.478 0.597 RESID 46 (D): H 9.471 9.471 8.443 1.028 RESID 47 (S): N 113.803 113.803 118.616 -4.813 RESID 47 (S): HA 5.043 5.043 5.438 -0.395 RESID 47 (S): CA 53.059 53.059 56.696 -3.637 RESID 47 (S): CB 64.880 64.880 65.217 -0.337 RESID 47 (S): H 8.502 8.502 8.541 -0.039 RESID 48 (S): N 119.614 119.614 118.424 1.190 RESID 48 (S): HA 4.264 4.264 4.396 -0.132 RESID 48 (S): CA 59.404 59.404 59.549 -0.145 RESID 48 (S): CB 62.026 62.026 63.670 -1.644 RESID 48 (S): H 8.517 8.517 8.718 -0.201 RESID 49 (N): N 118.259 118.259 116.353 1.906 RESID 49 (N): HA 4.898 4.898 4.546 0.352 RESID 49 (N): CA 52.841 52.841 54.117 -1.276 RESID 49 (N): CB 37.720 37.720 38.991 -1.271 RESID 49 (N): H 7.816 7.816 8.067 -0.251 RESID 50 (T): N 119.289 119.289 116.256 3.033 RESID 50 (T): HA 4.541 4.541 4.519 0.022 RESID 50 (T): CA 62.137 62.137 63.012 -0.875 RESID 50 (T): CB 67.100 67.100 70.079 -2.979 RESID 50 (T): H 9.049 9.049 7.961 1.088 RESID 51 (D): N 118.825 118.825 119.694 -0.869 RESID 51 (D): HA 4.586 4.586 4.710 -0.124 RESID 51 (D): CA 54.690 54.690 54.655 0.035 RESID 51 (D): CB 39.658 39.658 42.934 -3.276 RESID 51 (D): H 8.251 8.251 7.901 0.350 RESID 52 (I): N 118.411 118.411 119.912 -1.501 RESID 52 (I): HA 3.925 3.925 4.362 -0.437 RESID 52 (I): CA 61.681 61.681 60.977 0.704 RESID 52 (I): CB 38.896 38.896 39.135 -0.239 RESID 52 (I): H 7.169 7.169 7.674 -0.505 RESID 53 (L): N 120.128 120.128 123.437 -3.309 RESID 53 (L): HA 5.021 5.021 4.914 0.107 RESID 53 (L): CA 53.281 53.281 53.360 -0.079 RESID 53 (L): CB 46.405 46.405 45.208 1.197 RESID 53 (L): H 7.876 7.876 7.992 -0.117 RESID 54 (S): N 122.251 122.251 116.884 5.367 RESID 54 (S): HA 4.959 4.959 4.778 0.181 RESID 54 (S): CA 54.724 54.724 56.972 -2.248 RESID 54 (S): CB 64.417 64.417 65.767 -1.350 RESID 54 (S): H 8.650 8.650 8.662 -0.012 RESID 55 (I): N 123.973 123.973 124.503 -0.530 RESID 55 (I): HA 4.901 4.901 4.185 0.716 RESID 55 (I): CA 58.868 58.868 59.117 -0.249 RESID 55 (I): CB 41.418 41.418 38.782 2.636 RESID 55 (I): H 9.082 9.082 8.365 0.717 RESID 56 (S): N 119.539 119.539 121.905 -2.366 RESID 56 (S): HA 4.387 4.387 4.078 0.309 RESID 56 (S): CA 56.626 56.626 57.493 -0.867 RESID 56 (S): CB 63.106 63.106 65.445 -2.339 RESID 56 (S): H 7.905 7.905 8.368 -0.463 RESID 57 (N): N 124.209 124.209 123.454 0.755 RESID 57 (N): HA 5.019 5.019 4.890 0.129 RESID 57 (N): CA 52.469 52.469 54.534 -2.065 RESID 57 (N): CB 40.090 40.090 39.549 0.541 RESID 57 (N): H 8.945 8.945 8.374 0.571 RESID 58 (A): N 124.300 124.300 123.041 1.259 RESID 58 (A): HA 4.133 4.133 4.339 -0.206 RESID 58 (A): CA 51.287 51.287 53.752 -2.465 RESID 58 (A): CB 18.354 18.354 18.373 -0.020 RESID 58 (A): H 8.150 8.150 8.480 -0.330 RESID 59 (S): N 113.299 113.299 112.543 0.756 RESID 59 (S): HA 4.698 4.698 4.208 0.490 RESID 59 (S): CA 60.003 60.003 60.745 -0.742 RESID 59 (S): CB 62.574 62.574 63.353 -0.779 RESID 59 (S): H 8.377 8.377 8.202 0.175 RESID 60 (D): N 116.275 116.275 115.693 0.582 RESID 60 (D): HA 4.662 4.662 4.729 -0.067 RESID 60 (D): CA 52.759 52.759 55.113 -2.354 RESID 60 (D): CB 39.712 39.712 43.084 -3.372 RESID 60 (D): H 8.311 8.311 7.665 0.646 RESID 61 (S): N 112.649 112.649 112.265 0.384 RESID 61 (S): HA 4.630 4.630 4.350 0.280 RESID 61 (S): CA 56.180 56.180 58.710 -2.530 RESID 61 (S): CB 61.843 61.843 63.599 -1.756 RESID 61 (S): H 7.588 7.588 7.724 -0.136 RESID 62 (H): N 119.790 119.790 121.658 -1.868 RESID 62 (H): HA 4.047 4.047 4.537 -0.490 RESID 62 (H): CA 56.919 56.919 55.073 1.846 RESID 62 (H): CB 27.524 27.524 29.245 -1.721 RESID 62 (H): H 8.030 8.030 7.628 0.402 RESID 63 (G): N 113.301 113.301 107.409 5.892 RESID 63 (G): CA 43.653 43.653 44.767 -1.115 RESID 63 (G): H 8.733 8.733 8.409 0.324 RESID 64 (L): N 120.664 120.664 124.004 -3.340 RESID 64 (L): HA 4.386 4.386 4.961 -0.575 RESID 64 (L): CA 54.893 54.893 54.786 0.107 RESID 64 (L): CB 41.463 41.463 46.801 -5.338 RESID 64 (L): H 7.679 7.679 8.125 -0.446 RESID 65 (A): N 108.347 108.347 123.763 -15.416 RESID 65 (A): HA 5.402 5.402 4.645 0.757 RESID 65 (A): CA 49.267 49.267 50.926 -1.659 RESID 65 (A): CB 21.555 21.555 21.515 0.040 RESID 65 (A): H 9.874 9.874 8.766 1.108 RESID 66 (S): N 115.951 115.951 119.299 -3.348 RESID 66 (S): HA 4.909 4.909 5.346 -0.437 RESID 66 (S): CA 56.645 56.645 56.042 0.603 RESID 66 (S): CB 63.823 63.823 64.942 -1.119 RESID 66 (S): H 8.938 8.938 8.759 0.179 RESID 67 (T): N 113.595 113.595 115.794 -2.199 RESID 67 (T): HA 4.649 4.649 4.703 -0.054 RESID 67 (T): CA 59.216 59.216 61.002 -1.786 RESID 67 (T): CB 69.006 69.006 71.833 -2.827 RESID 67 (T): H 8.258 8.258 8.656 -0.398 RESID 68 (L): N 124.152 124.152 120.737 3.415 RESID 68 (L): HA 4.356 4.356 4.636 -0.280 RESID 68 (L): CA 55.112 55.112 55.280 -0.168 RESID 68 (L): CB 42.915 42.915 42.194 0.722 RESID 68 (L): H 8.616 8.616 8.533 0.083 RESID 69 (N): N 115.821 115.821 114.722 1.099 RESID 69 (N): HA 4.644 4.644 4.868 -0.224 RESID 69 (N): CA 51.456 51.456 51.614 -0.158 RESID 69 (N): CB 42.306 42.306 41.028 1.278 RESID 69 (N): H 7.965 7.965 7.808 0.157 RESID 70 (Q): N 114.564 114.564 119.236 -4.672 RESID 70 (Q): HA 3.925 3.925 4.872 -0.947 RESID 70 (Q): CA 55.237 55.237 55.727 -0.490 RESID 70 (Q): CB 29.006 29.006 29.106 -0.100 RESID 70 (Q): H 8.287 8.287 8.715 -0.428 RESID 71 (G): N 108.006 108.006 108.721 -0.715 RESID 71 (G): CA 43.686 43.686 43.929 -0.243 RESID 71 (G): H 8.520 8.520 7.703 0.817 RESID 72 (N): N 117.784 117.784 118.985 -1.201 RESID 72 (N): HA 5.473 5.473 4.933 0.540 RESID 72 (N): CA 51.691 51.691 52.497 -0.806 RESID 72 (N): CB 39.896 39.896 40.895 -0.999 RESID 72 (N): H 8.420 8.420 8.263 0.157 RESID 73 (V): N 115.849 115.849 122.695 -6.846 RESID 73 (V): HA 4.531 4.531 4.306 0.225 RESID 73 (V): CA 58.975 58.975 61.221 -2.246 RESID 73 (V): CB 35.179 35.179 34.861 0.319 RESID 73 (V): H 8.990 8.990 9.163 -0.173 RESID 74 (K): N 123.196 123.196 126.970 -3.774 RESID 74 (K): HA 5.156 5.156 4.608 0.548 RESID 74 (K): CA 53.881 53.881 54.946 -1.065 RESID 74 (K): CB 33.597 33.597 32.853 0.744 RESID 74 (K): H 8.716 8.716 8.686 0.030 RESID 75 (V): N 129.522 129.522 129.720 -0.198 RESID 75 (V): HA 4.542 4.542 4.726 -0.184 RESID 75 (V): CA 60.816 60.816 61.879 -1.062 RESID 75 (V): CB 32.483 32.483 32.301 0.182 RESID 75 (V): H 8.975 8.975 8.331 0.644 RESID 76 (T): N 120.548 120.548 124.794 -4.246 RESID 76 (T): HA 5.066 5.066 4.739 0.327 RESID 76 (T): CA 59.783 59.783 61.427 -1.644 RESID 76 (T): CB 70.733 70.733 71.083 -0.350 RESID 76 (T): H 8.650 8.650 8.686 -0.036 RESID 77 (A): N 126.454 126.454 128.641 -2.187 RESID 77 (A): HA 4.380 4.380 5.259 -0.879 RESID 77 (A): CA 48.430 48.430 50.119 -1.689 RESID 77 (A): CB 20.544 20.544 22.823 -2.279 RESID 77 (A): H 8.674 8.674 8.629 0.045 RESID 78 (S): N 113.568 113.568 115.059 -1.491 RESID 78 (S): HA 5.376 5.376 5.016 0.360 RESID 78 (S): CA 56.077 56.077 57.396 -1.319 RESID 78 (S): CB 65.730 65.730 65.441 0.289 RESID 78 (S): H 8.117 8.117 8.218 -0.101 RESID 79 (I): N 121.071 121.071 124.163 -3.092 RESID 79 (I): HA 4.141 4.141 4.431 -0.290 RESID 79 (I): CA 61.124 61.124 59.240 1.884 RESID 79 (I): CB 38.809 38.809 41.837 -3.028 RESID 79 (I): H 8.446 8.446 7.567 0.879 RESID 80 (G): N 117.157 117.157 112.739 4.418 RESID 80 (G): CA 46.006 46.006 47.096 -1.090 RESID 80 (G): H 8.899 8.899 8.716 0.183 RESID 81 (G): N 110.715 110.715 109.627 1.088 RESID 81 (G): CA 44.378 44.378 45.612 -1.234 RESID 81 (G): H 8.742 8.742 7.803 0.939 RESID 82 (I): N 124.113 124.113 116.778 7.335 RESID 82 (I): HA 4.200 4.200 4.272 -0.072 RESID 82 (I): CA 59.033 59.033 60.274 -1.241 RESID 82 (I): CB 36.777 36.777 41.249 -4.472 RESID 82 (I): H 8.188 8.188 7.528 0.660 RESID 83 (Q): N 122.455 122.455 121.290 1.165 RESID 83 (Q): HA 5.395 5.395 4.565 0.830 RESID 83 (Q): CA 53.020 53.020 54.267 -1.247 RESID 83 (Q): CB 32.515 32.515 31.990 0.525 RESID 83 (Q): H 8.423 8.423 8.359 0.064 RESID 84 (G): N 111.437 111.437 107.396 4.041 RESID 84 (G): H 8.931 8.931 8.545 0.386 RESID 85 (S): N 113.878 113.878 114.182 -0.304 RESID 85 (S): HA 5.841 5.841 5.346 0.495 RESID 85 (S): CA 56.264 56.264 57.074 -0.810 RESID 85 (S): CB 66.946 66.946 66.893 0.053 RESID 85 (S): H 8.710 8.710 8.351 0.359 RESID 86 (T): N 115.389 115.389 114.989 0.400 RESID 86 (T): HA 4.772 4.772 4.604 0.168 RESID 86 (T): CA 60.313 60.313 61.691 -1.378 RESID 86 (T): CB 69.852 69.852 71.271 -1.419 RESID 86 (T): H 8.854 8.854 9.029 -0.175 RESID 87 (D): N 124.623 124.623 121.873 2.750 RESID 87 (D): HA 5.436 5.436 4.852 0.584 RESID 87 (D): CA 53.796 53.796 53.336 0.460 RESID 87 (D): CB 42.010 42.010 42.583 -0.573 RESID 87 (D): H 7.953 7.953 8.356 -0.403 RESID 88 (F): N 123.574 123.574 125.808 -2.234 RESID 88 (F): HA 4.931 4.931 5.416 -0.485 RESID 88 (F): CA 56.968 56.968 56.525 0.443 RESID 88 (F): CB 42.884 42.884 42.900 -0.016 RESID 88 (F): H 9.094 9.094 8.761 0.333 RESID 89 (K): N 126.965 126.965 126.636 0.329 RESID 89 (K): HA 5.038 5.038 4.703 0.335 RESID 89 (K): CA 53.889 53.889 55.218 -1.329 RESID 89 (K): CB 34.669 34.669 34.044 0.625 RESID 89 (K): H 7.269 7.269 8.482 -1.213 RESID 90 (V): N 126.148 126.148 129.490 -3.342 RESID 90 (V): HA 5.011 5.011 5.202 -0.191 RESID 90 (V): CA 59.547 59.547 60.196 -0.649 RESID 90 (V): CB 30.948 30.948 32.880 -1.932 RESID 90 (V): H 9.086 9.086 8.245 0.841 RESID 91 (T): N 120.505 120.505 125.220 -4.715 RESID 91 (T): HA 4.568 4.568 4.794 -0.226 RESID 91 (T): CA 59.348 59.348 60.817 -1.469 RESID 91 (T): CB 68.970 68.970 72.255 -3.285 RESID 91 (T): H 8.757 8.757 8.695 0.062 N HA C CA CB H RESID 3 (A): 1.450 -0.232 ----- -0.353 -2.273 0.515 RESID 4 (A): 0.313 -0.326 ----- -0.729 -1.365 -0.289 RESID 5 (L): 4.597 -0.366 ----- -1.024 -0.674 0.087 RESID 6 (V): 5.854 -0.142 ----- -0.152 -0.966 1.126 RESID 7 (S): -1.275 -0.109 ----- -1.327 -1.851 0.126 RESID 8 (I): -2.565 -0.365 ----- 0.207 -0.561 -0.003 RESID 9 (S): -3.305 0.009 ----- -2.422 1.079 0.212 RESID 10 (V): 5.989 0.103 ----- 0.645 -1.005 0.489 RESID 11 (S): 0.303 ----- ----- ----- 1.519 0.663 RESID 12 (P): ----- 0.605 ----- -1.466 1.596 ----- RESID 13 (T): -2.667 0.423 ----- -1.059 -0.638 0.263 RESID 14 (N): -0.547 0.024 ----- 1.074 -0.891 -0.065 RESID 15 (S): -2.794 0.019 ----- -1.007 -0.633 1.754 RESID 16 (T): -2.291 0.014 ----- -2.309 0.485 -0.284 RESID 17 (V): -1.887 -0.234 ----- -0.778 -0.412 -0.796 RESID 18 (A): 0.368 -0.660 ----- -0.660 -0.662 -0.581 RESID 19 (K): -3.447 -0.427 ----- 0.964 -0.626 0.133 RESID 20 (G): 4.832 ----- ----- -1.472 ----- -0.097 RESID 21 (L): 2.269 -0.139 ----- -0.460 -5.194 0.364 RESID 22 (Q): 0.927 0.075 ----- -0.796 -1.265 0.062 RESID 23 (E): -1.596 -0.047 ----- -2.451 -0.949 -0.310 RESID 24 (N): 4.751 -0.351 ----- -0.388 -0.476 0.751 RESID 25 (F): 1.196 -0.085 ----- 0.281 -2.952 -0.642 RESID 26 (K): -0.884 0.639 ----- -2.785 -0.292 0.680 RESID 27 (A): -2.822 -0.077 ----- -2.613 -0.707 0.569 RESID 28 (T): ----- 0.133 ----- -1.183 -1.109 0.706 RESID 29 (G): 0.796 ----- ----- 0.130 ----- 0.584 RESID 30 (I): -0.321 0.267 ----- -0.929 -4.950 -1.055 RESID 31 (F): 2.950 0.195 ----- 0.137 -1.057 -0.040 RESID 32 (T): -2.668 0.322 ----- -1.365 -0.219 0.490 RESID 33 (D): -1.577 -0.094 ----- -1.459 -1.999 -0.594 RESID 34 (N): -0.953 -0.002 ----- 0.344 -0.891 0.433 RESID 35 (S): 0.708 -0.198 ----- 0.451 -0.750 -0.008 RESID 36 (N): -9.618 ----- ----- -2.817 1.506 -0.275 RESID 37 (S): -3.078 -0.125 ----- -0.600 -1.410 -0.428 RESID 38 (D): 3.639 0.233 ----- 0.894 -1.203 0.357 RESID 39 (I): 4.820 1.049 ----- -2.202 1.771 0.595 RESID 40 (T): 8.585 0.091 ----- ----- -0.718 0.433 RESID 41 (D): -5.231 -1.129 ----- -0.278 -1.396 0.067 RESID 42 (Q): 0.930 0.146 ----- -0.268 3.202 0.352 RESID 43 (V): -11.105 0.218 ----- -4.639 -1.192 -1.286 RESID 44 (T): -10.494 -0.096 ----- -0.731 0.002 0.816 RESID 45 (W): 7.438 0.363 ----- 0.470 -1.256 2.483 RESID 46 (D): 0.033 -0.124 ----- -0.671 0.597 1.028 RESID 47 (S): -4.813 -0.395 ----- -3.637 -0.337 -0.039 RESID 48 (S): 1.190 -0.132 ----- -0.145 -1.644 -0.201 RESID 49 (N): 1.906 0.352 ----- -1.276 -1.271 -0.251 RESID 50 (T): 3.033 0.022 ----- -0.875 -2.979 1.088 RESID 51 (D): -0.869 -0.124 ----- 0.035 -3.276 0.350 RESID 52 (I): -1.501 -0.437 ----- 0.704 -0.239 -0.505 RESID 53 (L): -3.309 0.107 ----- -0.079 1.197 -0.117 RESID 54 (S): 5.367 0.181 ----- -2.248 -1.350 -0.012 RESID 55 (I): -0.530 0.716 ----- -0.249 2.636 0.717 RESID 56 (S): -2.366 0.309 ----- -0.867 -2.339 -0.463 RESID 57 (N): 0.755 0.129 ----- -2.065 0.541 0.571 RESID 58 (A): 1.259 -0.206 ----- -2.465 -0.020 -0.330 RESID 59 (S): 0.756 0.490 ----- -0.742 -0.779 0.175 RESID 60 (D): 0.582 -0.067 ----- -2.354 -3.372 0.646 RESID 61 (S): 0.384 0.280 ----- -2.530 -1.756 -0.136 RESID 62 (H): -1.868 -0.490 ----- 1.846 -1.721 0.402 RESID 63 (G): 5.892 ----- ----- -1.115 ----- 0.324 RESID 64 (L): -3.340 -0.575 ----- 0.107 -5.338 -0.446 RESID 65 (A): -15.416 0.757 ----- -1.659 0.040 1.108 RESID 66 (S): -3.348 -0.437 ----- 0.603 -1.119 0.179 RESID 67 (T): -2.199 -0.054 ----- -1.786 -2.827 -0.398 RESID 68 (L): 3.415 -0.280 ----- -0.168 0.722 0.083 RESID 69 (N): 1.099 -0.224 ----- -0.158 1.278 0.157 RESID 70 (Q): -4.672 -0.947 ----- -0.490 -0.100 -0.428 RESID 71 (G): -0.715 ----- ----- -0.243 ----- 0.817 RESID 72 (N): -1.201 0.540 ----- -0.806 -0.999 0.157 RESID 73 (V): -6.846 0.225 ----- -2.246 0.319 -0.173 RESID 74 (K): -3.774 0.548 ----- -1.065 0.744 0.030 RESID 75 (V): -0.198 -0.184 ----- -1.062 0.182 0.644 RESID 76 (T): -4.246 0.327 ----- -1.644 -0.350 -0.036 RESID 77 (A): -2.187 -0.879 ----- -1.689 -2.279 0.045 RESID 78 (S): -1.491 0.360 ----- -1.319 0.289 -0.101 RESID 79 (I): -3.092 -0.290 ----- 1.884 -3.028 0.879 RESID 80 (G): 4.418 ----- ----- -1.090 ----- 0.183 RESID 81 (G): 1.088 ----- ----- -1.234 ----- 0.939 RESID 82 (I): 7.335 -0.072 ----- -1.241 -4.472 0.660 RESID 83 (Q): 1.165 0.830 ----- -1.247 0.525 0.064 RESID 84 (G): 4.041 ----- ----- ----- ----- 0.386 RESID 85 (S): -0.304 0.495 ----- -0.810 0.053 0.359 RESID 86 (T): 0.400 0.168 ----- -1.378 -1.419 -0.175 RESID 87 (D): 2.750 0.584 ----- 0.460 -0.573 -0.403 RESID 88 (F): -2.234 -0.485 ----- 0.443 -0.016 0.333 RESID 89 (K): 0.329 0.335 ----- -1.329 0.625 -1.213 RESID 90 (V): -3.342 -0.191 ----- -0.649 -1.932 0.841 RESID 91 (T): -4.715 -0.226 ----- -1.469 -3.285 0.062 DATA CS_STAT_INFO N RMS: 4.049 ppm Count: 87 Average Difference: 0.457 +/- 4.046 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 94 Average Difference: 0.025 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 87 Average Difference: 0.882 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.820 ppm Count: 83 Average Difference: 0.876 +/- 1.605 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 88 Average Difference: -0.184 +/- 0.591 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.198 -0.921 RESID 2 (P): CA 61.221 61.221 62.699 -1.478 RESID 2 (P): CB 31.416 31.416 33.081 -1.665 RESID 3 (A): N 123.804 123.804 122.658 1.146 RESID 3 (A): HA 4.206 4.206 4.470 -0.264 RESID 3 (A): CA 51.395 51.395 51.863 -0.468 RESID 3 (A): CB 18.840 18.840 20.252 -1.412 RESID 3 (A): H 8.647 8.647 7.986 0.661 RESID 4 (A): N 124.058 124.058 122.477 1.581 RESID 4 (A): HA 4.709 4.709 4.957 -0.248 RESID 4 (A): CA 50.022 50.022 51.042 -1.020 RESID 4 (A): CB 19.897 19.897 20.430 -0.533 RESID 4 (A): H 8.239 8.239 8.454 -0.215 RESID 5 (L): N 124.018 124.018 121.069 2.949 RESID 5 (L): HA 3.372 3.372 4.236 -0.864 RESID 5 (L): CA 55.008 55.008 55.567 -0.559 RESID 5 (L): CB 41.242 41.242 41.176 0.066 RESID 5 (L): H 8.560 8.560 8.505 0.055 RESID 6 (V): N 123.357 123.357 118.865 4.492 RESID 6 (V): HA 4.097 4.097 4.144 -0.047 RESID 6 (V): CA 62.340 62.340 63.187 -0.847 RESID 6 (V): CB 32.948 32.948 34.044 -1.096 RESID 6 (V): H 9.119 9.119 8.310 0.809 RESID 7 (S): N 112.137 112.137 113.881 -1.744 RESID 7 (S): HA 4.445 4.445 5.075 -0.630 RESID 7 (S): CA 56.349 56.349 57.076 -0.727 RESID 7 (S): CB 64.361 64.361 66.013 -1.652 RESID 7 (S): H 7.680 7.680 7.790 -0.110 RESID 8 (I): N 118.674 118.674 115.319 3.355 RESID 8 (I): HA 4.673 4.673 5.246 -0.573 RESID 8 (I): CA 59.146 59.146 59.637 -0.491 RESID 8 (I): CB 41.674 41.674 42.437 -0.763 RESID 8 (I): H 8.354 8.354 8.116 0.238 RESID 9 (S): N 121.319 121.319 120.708 0.611 RESID 9 (S): HA 4.863 4.863 4.943 -0.080 RESID 9 (S): CA 55.381 55.381 57.476 -2.095 RESID 9 (S): CB 64.243 64.243 63.931 0.312 RESID 9 (S): H 9.028 9.028 8.569 0.459 RESID 10 (V): N 127.509 127.509 120.952 6.557 RESID 10 (V): HA 5.050 5.050 5.080 -0.030 RESID 10 (V): CA 60.912 60.912 59.744 1.168 RESID 10 (V): CB 33.387 33.387 34.003 -0.616 RESID 10 (V): H 8.911 8.911 8.587 0.324 RESID 11 (S): N 121.860 121.860 121.105 0.755 RESID 11 (S): CB 64.373 64.373 62.910 1.463 RESID 11 (S): H 9.206 9.206 8.380 0.826 RESID 12 (P): HA 4.704 4.704 3.980 0.724 RESID 12 (P): CA 60.899 60.899 62.413 -1.514 RESID 12 (P): CB 34.089 34.089 32.431 1.658 RESID 13 (T): N 116.137 116.137 117.384 -1.247 RESID 13 (T): HA 4.770 4.770 4.393 0.377 RESID 13 (T): CA 60.153 60.153 61.353 -1.200 RESID 13 (T): CB 69.426 69.426 69.739 -0.313 RESID 13 (T): H 8.679 8.679 8.191 0.488 RESID 14 (N): N 124.457 124.457 125.621 -1.164 RESID 14 (N): HA 4.695 4.695 5.181 -0.486 RESID 14 (N): CA 53.128 53.128 52.208 0.920 RESID 14 (N): CB 36.593 36.593 37.433 -0.840 RESID 14 (N): H 8.710 8.710 8.918 -0.208 RESID 15 (S): N 113.673 113.673 116.802 -3.129 RESID 15 (S): HA 4.648 4.648 4.639 0.009 RESID 15 (S): CA 55.644 55.644 57.534 -1.890 RESID 15 (S): CB 63.953 63.953 64.922 -0.969 RESID 15 (S): H 9.127 9.127 7.779 1.348 RESID 16 (T): N 113.579 113.579 114.498 -0.919 RESID 16 (T): HA 4.976 4.976 5.138 -0.162 RESID 16 (T): CA 58.445 58.445 60.759 -2.314 RESID 16 (T): CB 70.534 70.534 70.388 0.146 RESID 16 (T): H 7.962 7.962 8.281 -0.319 RESID 17 (V): N 121.479 121.479 124.343 -2.864 RESID 17 (V): HA 4.320 4.320 4.585 -0.265 RESID 17 (V): CA 59.937 59.937 60.742 -0.805 RESID 17 (V): CB 35.404 35.404 35.791 -0.387 RESID 17 (V): H 7.969 7.969 8.298 -0.329 RESID 18 (A): N 126.014 126.014 127.258 -1.244 RESID 18 (A): HA 4.175 4.175 4.472 -0.297 RESID 18 (A): CA 50.963 50.963 52.585 -1.622 RESID 18 (A): CB 18.922 18.922 19.523 -0.601 RESID 18 (A): H 7.756 7.756 8.330 -0.574 RESID 19 (K): N 119.741 119.741 122.336 -2.595 RESID 19 (K): HA 3.487 3.487 4.073 -0.586 RESID 19 (K): CA 57.772 57.772 57.581 0.191 RESID 19 (K): CB 31.602 31.602 32.636 -1.034 RESID 19 (K): H 7.892 7.892 8.099 -0.207 RESID 20 (G): N 116.709 116.709 113.105 3.604 RESID 20 (G): CA 43.763 43.763 45.259 -1.496 RESID 20 (G): H 8.615 8.615 8.778 -0.163 RESID 21 (L): N 123.004 123.004 122.812 0.192 RESID 21 (L): HA 4.588 4.588 4.526 0.062 RESID 21 (L): CA 53.365 53.365 54.432 -1.067 RESID 21 (L): CB 40.962 40.962 45.894 -4.932 RESID 21 (L): H 8.013 8.013 7.809 0.204 RESID 22 (Q): N 117.503 117.503 118.093 -0.590 RESID 22 (Q): HA 5.128 5.128 5.244 -0.116 RESID 22 (Q): CA 53.669 53.669 54.579 -0.910 RESID 22 (Q): CB 30.914 30.914 31.296 -0.382 RESID 22 (Q): H 8.223 8.223 8.404 -0.181 RESID 23 (E): N 118.126 118.126 120.322 -2.196 RESID 23 (E): HA 4.563 4.563 4.666 -0.103 RESID 23 (E): CA 52.867 52.867 55.492 -2.625 RESID 23 (E): CB 32.874 32.874 34.157 -1.283 RESID 23 (E): H 8.188 8.188 8.827 -0.639 RESID 24 (N): N 125.841 125.841 121.172 4.669 RESID 24 (N): HA 4.778 4.778 5.541 -0.763 RESID 24 (N): CA 52.511 52.511 52.825 -0.314 RESID 24 (N): CB 39.746 39.746 40.405 -0.659 RESID 24 (N): H 9.390 9.390 8.561 0.829 RESID 25 (F): N 122.824 122.824 123.946 -1.122 RESID 25 (F): HA 4.651 4.651 4.570 0.081 RESID 25 (F): CA 57.123 57.123 56.715 0.409 RESID 25 (F): CB 39.059 39.059 42.223 -3.164 RESID 25 (F): H 8.061 8.061 8.891 -0.830 RESID 26 (K): N 119.114 119.114 126.889 -7.775 RESID 26 (K): HA 5.244 5.244 4.805 0.439 RESID 26 (K): CA 52.976 52.976 54.643 -1.667 RESID 26 (K): CB 34.661 34.661 36.115 -1.454 RESID 26 (K): H 9.255 9.255 8.537 0.718 RESID 27 (A): N 125.583 125.583 127.478 -1.895 RESID 27 (A): HA 5.262 5.262 5.484 -0.222 RESID 27 (A): CA 48.817 48.817 51.009 -2.192 RESID 27 (A): CB 21.160 21.160 22.226 -1.066 RESID 27 (A): H 9.120 9.120 8.580 0.540 RESID 28 (T): HA 4.837 4.837 4.713 0.124 RESID 28 (T): CA 60.566 60.566 61.458 -0.892 RESID 28 (T): CB 69.478 69.478 70.490 -1.012 RESID 28 (T): H 9.062 9.062 8.418 0.644 RESID 29 (G): N 115.789 115.789 113.774 2.015 RESID 29 (G): CA 44.316 44.316 43.988 0.328 RESID 29 (G): H 9.662 9.662 8.902 0.760 RESID 30 (I): N 123.084 123.084 122.075 1.009 RESID 30 (I): HA 4.778 4.778 4.553 0.225 RESID 30 (I): CA 59.388 59.388 58.227 1.161 RESID 30 (I): CB 36.883 36.883 40.849 -3.966 RESID 30 (I): H 7.914 7.914 8.667 -0.753 RESID 31 (F): N 125.209 125.209 121.503 3.706 RESID 31 (F): HA 5.370 5.370 5.044 0.326 RESID 31 (F): CA 56.487 56.487 57.032 -0.545 RESID 31 (F): CB 41.153 41.153 42.520 -1.367 RESID 31 (F): H 8.316 8.316 8.317 -0.001 RESID 32 (T): N 113.842 113.842 115.959 -2.117 RESID 32 (T): HA 4.404 4.404 4.187 0.217 RESID 32 (T): CA 64.157 64.157 64.564 -0.407 RESID 32 (T): CB 68.540 68.540 69.005 -0.465 RESID 32 (T): H 9.335 9.335 9.059 0.276 RESID 33 (D): N 118.799 118.799 120.022 -1.223 RESID 33 (D): HA 4.621 4.621 4.740 -0.119 RESID 33 (D): CA 51.963 51.963 53.604 -1.641 RESID 33 (D): CB 38.494 38.494 40.679 -2.185 RESID 33 (D): H 7.689 7.689 8.509 -0.820 RESID 34 (N): N 112.993 112.993 114.535 -1.542 RESID 34 (N): HA 4.348 4.348 4.416 -0.068 RESID 34 (N): CA 54.346 54.346 54.670 -0.324 RESID 34 (N): CB 36.490 36.490 36.294 0.196 RESID 34 (N): H 8.370 8.370 7.940 0.430 RESID 35 (S): N 115.543 115.543 115.311 0.232 RESID 35 (S): HA 4.413 4.413 4.630 -0.217 RESID 35 (S): CA 57.882 57.882 56.751 1.131 RESID 35 (S): CB 63.770 63.770 64.051 -0.281 RESID 35 (S): H 7.990 7.990 7.871 0.119 RESID 36 (N): N 116.051 116.051 125.766 -9.715 RESID 36 (N): CA 50.674 50.674 53.477 -2.803 RESID 36 (N): CB 41.799 41.799 40.184 1.615 RESID 36 (N): H 8.518 8.518 8.878 -0.360 RESID 37 (S): N 113.191 113.191 116.606 -3.415 RESID 37 (S): HA 4.715 4.715 4.862 -0.147 RESID 37 (S): CA 56.801 56.801 57.056 -0.255 RESID 37 (S): CB 64.872 64.872 66.482 -1.610 RESID 37 (S): H 8.667 8.667 9.046 -0.379 RESID 38 (D): N 123.961 123.961 120.956 3.005 RESID 38 (D): HA 4.987 4.987 4.744 0.243 RESID 38 (D): CA 54.201 54.201 53.475 0.726 RESID 38 (D): CB 39.929 39.929 41.034 -1.105 RESID 38 (D): H 8.848 8.848 8.499 0.349 RESID 39 (I): N 121.217 121.217 116.272 4.945 RESID 39 (I): HA 4.871 4.871 3.797 1.074 RESID 39 (I): CA 59.707 59.707 61.745 -2.038 RESID 39 (I): CB 37.086 37.086 35.057 2.029 RESID 39 (I): H 8.815 8.815 8.326 0.489 RESID 40 (T): N 122.868 122.868 115.038 7.830 RESID 40 (T): HA 4.288 4.288 4.150 0.138 RESID 40 (T): CB 68.527 68.527 69.359 -0.832 RESID 40 (T): H 8.679 8.679 8.355 0.324 RESID 41 (D): N 114.082 114.082 118.678 -4.596 RESID 41 (D): HA 3.698 3.698 4.827 -1.129 RESID 41 (D): CA 53.478 53.478 54.219 -0.741 RESID 41 (D): CB 38.718 38.718 40.780 -2.062 RESID 41 (D): H 8.539 8.539 8.476 0.063 RESID 42 (Q): N 117.086 117.086 116.263 0.823 RESID 42 (Q): HA 4.151 4.151 4.021 0.130 RESID 42 (Q): CA 55.536 55.536 56.197 -0.661 RESID 42 (Q): CB 30.216 30.216 27.571 2.645 RESID 42 (Q): H 7.718 7.718 7.289 0.429 RESID 43 (V): N 109.916 109.916 124.509 -14.593 RESID 43 (V): HA 4.089 4.089 4.184 -0.095 RESID 43 (V): CA 58.840 58.840 62.465 -3.626 RESID 43 (V): CB 31.273 31.273 32.346 -1.073 RESID 43 (V): H 6.902 6.902 8.416 -1.514 RESID 44 (T): N 116.273 116.273 126.965 -10.692 RESID 44 (T): HA 4.315 4.315 4.661 -0.346 RESID 44 (T): CA 61.651 61.651 62.135 -0.484 RESID 44 (T): CB 68.890 68.890 69.107 -0.217 RESID 44 (T): H 8.787 8.787 8.731 0.056 RESID 45 (W): N 132.098 132.098 126.992 5.106 RESID 45 (W): HA 5.245 5.245 5.422 -0.177 RESID 45 (W): CA 55.387 55.387 54.204 1.183 RESID 45 (W): CB 30.077 30.077 30.705 -0.628 RESID 45 (W): H 10.351 10.351 8.250 2.101 RESID 46 (D): N 121.897 121.897 122.370 -0.473 RESID 46 (D): HA 4.857 4.857 4.768 0.089 RESID 46 (D): CA 52.797 52.797 53.117 -0.320 RESID 46 (D): CB 45.075 45.075 45.406 -0.331 RESID 46 (D): H 9.471 9.471 8.140 1.331 RESID 47 (S): N 113.803 113.803 115.969 -2.166 RESID 47 (S): HA 5.043 5.043 5.106 -0.063 RESID 47 (S): CA 53.059 53.059 56.870 -3.811 RESID 47 (S): CB 64.880 64.880 64.576 0.304 RESID 47 (S): H 8.502 8.502 8.355 0.147 RESID 48 (S): N 119.614 119.614 119.758 -0.144 RESID 48 (S): HA 4.264 4.264 4.313 -0.049 RESID 48 (S): CA 59.404 59.404 59.796 -0.392 RESID 48 (S): CB 62.026 62.026 63.420 -1.394 RESID 48 (S): H 8.517 8.517 8.611 -0.094 RESID 49 (N): N 118.259 118.259 116.899 1.360 RESID 49 (N): HA 4.898 4.898 4.500 0.398 RESID 49 (N): CA 52.841 52.841 54.432 -1.591 RESID 49 (N): CB 37.720 37.720 38.631 -0.911 RESID 49 (N): H 7.816 7.816 8.168 -0.352 RESID 50 (T): N 119.289 119.289 114.029 5.260 RESID 50 (T): HA 4.541 4.541 4.568 -0.027 RESID 50 (T): CA 62.137 62.137 63.080 -0.943 RESID 50 (T): CB 67.100 67.100 69.353 -2.253 RESID 50 (T): H 9.049 9.049 8.356 0.693 RESID 51 (D): N 118.825 118.825 119.281 -0.456 RESID 51 (D): HA 4.586 4.586 4.784 -0.198 RESID 51 (D): CA 54.690 54.690 54.900 -0.210 RESID 51 (D): CB 39.658 39.658 42.260 -2.602 RESID 51 (D): H 8.251 8.251 8.299 -0.048 RESID 52 (I): N 118.411 118.411 118.708 -0.297 RESID 52 (I): HA 3.925 3.925 4.252 -0.327 RESID 52 (I): CA 61.681 61.681 61.433 0.248 RESID 52 (I): CB 38.896 38.896 39.458 -0.562 RESID 52 (I): H 7.169 7.169 7.585 -0.416 RESID 53 (L): N 120.128 120.128 124.037 -3.909 RESID 53 (L): HA 5.021 5.021 5.044 -0.023 RESID 53 (L): CA 53.281 53.281 53.663 -0.382 RESID 53 (L): CB 46.405 46.405 45.439 0.966 RESID 53 (L): H 7.876 7.876 8.091 -0.215 RESID 54 (S): N 122.251 122.251 116.234 6.017 RESID 54 (S): HA 4.959 4.959 4.847 0.112 RESID 54 (S): CA 54.724 54.724 57.011 -2.287 RESID 54 (S): CB 64.417 64.417 65.995 -1.578 RESID 54 (S): H 8.650 8.650 8.652 -0.002 RESID 55 (I): N 123.973 123.973 121.749 2.224 RESID 55 (I): HA 4.901 4.901 4.343 0.558 RESID 55 (I): CA 58.868 58.868 59.875 -1.007 RESID 55 (I): CB 41.418 41.418 39.672 1.746 RESID 55 (I): H 9.082 9.082 8.263 0.819 RESID 56 (S): N 119.539 119.539 122.880 -3.341 RESID 56 (S): HA 4.387 4.387 4.692 -0.305 RESID 56 (S): CA 56.626 56.626 57.528 -0.902 RESID 56 (S): CB 63.106 63.106 64.602 -1.496 RESID 56 (S): H 7.905 7.905 8.736 -0.831 RESID 57 (N): N 124.209 124.209 124.696 -0.487 RESID 57 (N): HA 5.019 5.019 4.922 0.097 RESID 57 (N): CA 52.469 52.469 52.693 -0.224 RESID 57 (N): CB 40.090 40.090 38.576 1.514 RESID 57 (N): H 8.945 8.945 8.852 0.093 RESID 58 (A): N 124.300 124.300 121.302 2.998 RESID 58 (A): HA 4.133 4.133 4.375 -0.242 RESID 58 (A): CA 51.287 51.287 52.210 -0.923 RESID 58 (A): CB 18.354 18.354 19.803 -1.449 RESID 58 (A): H 8.150 8.150 7.852 0.298 RESID 59 (S): N 113.299 113.299 114.855 -1.556 RESID 59 (S): HA 4.698 4.698 4.298 0.400 RESID 59 (S): CA 60.003 60.003 60.593 -0.591 RESID 59 (S): CB 62.574 62.574 63.531 -0.957 RESID 59 (S): H 8.377 8.377 8.671 -0.294 RESID 60 (D): N 116.275 116.275 116.139 0.136 RESID 60 (D): HA 4.662 4.662 4.692 -0.030 RESID 60 (D): CA 52.759 52.759 55.146 -2.387 RESID 60 (D): CB 39.712 39.712 41.212 -1.500 RESID 60 (D): H 8.311 8.311 8.279 0.032 RESID 61 (S): N 112.649 112.649 111.612 1.037 RESID 61 (S): HA 4.630 4.630 4.379 0.251 RESID 61 (S): CA 56.180 56.180 58.664 -2.484 RESID 61 (S): CB 61.843 61.843 63.789 -1.946 RESID 61 (S): H 7.588 7.588 7.513 0.075 RESID 62 (H): N 119.790 119.790 122.338 -2.548 RESID 62 (H): HA 4.047 4.047 4.814 -0.767 RESID 62 (H): CA 56.919 56.919 55.332 1.587 RESID 62 (H): CB 27.524 27.524 29.979 -2.455 RESID 62 (H): H 8.030 8.030 7.675 0.355 RESID 63 (G): N 113.301 113.301 108.003 5.298 RESID 63 (G): CA 43.653 43.653 44.978 -1.325 RESID 63 (G): H 8.733 8.733 8.324 0.409 RESID 64 (L): N 120.664 120.664 123.298 -2.634 RESID 64 (L): HA 4.386 4.386 5.805 -1.419 RESID 64 (L): CA 54.893 54.893 54.653 0.240 RESID 64 (L): CB 41.463 41.463 46.781 -5.318 RESID 64 (L): H 7.679 7.679 8.512 -0.833 RESID 65 (A): N 108.347 108.347 122.331 -13.984 RESID 65 (A): HA 5.402 5.402 4.789 0.613 RESID 65 (A): CA 49.267 49.267 50.694 -1.427 RESID 65 (A): CB 21.555 21.555 22.616 -1.061 RESID 65 (A): H 9.874 9.874 9.103 0.771 RESID 66 (S): N 115.951 115.951 116.166 -0.215 RESID 66 (S): HA 4.909 4.909 5.166 -0.257 RESID 66 (S): CA 56.645 56.645 57.254 -0.609 RESID 66 (S): CB 63.823 63.823 65.338 -1.515 RESID 66 (S): H 8.938 8.938 8.820 0.118 RESID 67 (T): N 113.595 113.595 120.063 -6.468 RESID 67 (T): HA 4.649 4.649 4.759 -0.110 RESID 67 (T): CA 59.216 59.216 60.798 -1.582 RESID 67 (T): CB 69.006 69.006 70.579 -1.573 RESID 67 (T): H 8.258 8.258 8.728 -0.470 RESID 68 (L): N 124.152 124.152 124.822 -0.670 RESID 68 (L): HA 4.356 4.356 4.661 -0.305 RESID 68 (L): CA 55.112 55.112 54.346 0.765 RESID 68 (L): CB 42.915 42.915 42.039 0.876 RESID 68 (L): H 8.616 8.616 8.233 0.383 RESID 69 (N): N 115.821 115.821 117.933 -2.112 RESID 69 (N): HA 4.644 4.644 4.904 -0.260 RESID 69 (N): CA 51.456 51.456 51.901 -0.445 RESID 69 (N): CB 42.306 42.306 40.355 1.951 RESID 69 (N): H 7.965 7.965 7.724 0.241 RESID 70 (Q): N 114.564 114.564 117.378 -2.814 RESID 70 (Q): HA 3.925 3.925 4.747 -0.822 RESID 70 (Q): CA 55.237 55.237 55.213 0.024 RESID 70 (Q): CB 29.006 29.006 29.590 -0.584 RESID 70 (Q): H 8.287 8.287 8.707 -0.420 RESID 71 (G): N 108.006 108.006 108.407 -0.401 RESID 71 (G): CA 43.686 43.686 44.865 -1.179 RESID 71 (G): H 8.520 8.520 8.002 0.518 RESID 72 (N): N 117.784 117.784 117.979 -0.195 RESID 72 (N): HA 5.473 5.473 4.784 0.689 RESID 72 (N): CA 51.691 51.691 52.395 -0.704 RESID 72 (N): CB 39.896 39.896 40.804 -0.908 RESID 72 (N): H 8.420 8.420 8.386 0.034 RESID 73 (V): N 115.849 115.849 118.819 -2.970 RESID 73 (V): HA 4.531 4.531 4.336 0.195 RESID 73 (V): CA 58.975 58.975 59.334 -0.359 RESID 73 (V): CB 35.179 35.179 35.803 -0.624 RESID 73 (V): H 8.990 8.990 8.769 0.221 RESID 74 (K): N 123.196 123.196 123.113 0.083 RESID 74 (K): HA 5.156 5.156 4.628 0.528 RESID 74 (K): CA 53.881 53.881 55.086 -1.205 RESID 74 (K): CB 33.597 33.597 34.016 -0.419 RESID 74 (K): H 8.716 8.716 8.633 0.083 RESID 75 (V): N 129.522 129.522 128.566 0.956 RESID 75 (V): HA 4.542 4.542 4.726 -0.184 RESID 75 (V): CA 60.816 60.816 61.655 -0.839 RESID 75 (V): CB 32.483 32.483 33.486 -1.003 RESID 75 (V): H 8.975 8.975 8.495 0.480 RESID 76 (T): N 120.548 120.548 122.488 -1.940 RESID 76 (T): HA 5.066 5.066 4.849 0.217 RESID 76 (T): CA 59.783 59.783 60.431 -0.648 RESID 76 (T): CB 70.733 70.733 70.873 -0.140 RESID 76 (T): H 8.650 8.650 8.237 0.413 RESID 77 (A): N 126.454 126.454 126.906 -0.452 RESID 77 (A): HA 4.380 4.380 4.990 -0.610 RESID 77 (A): CA 48.430 48.430 50.611 -2.180 RESID 77 (A): CB 20.544 20.544 22.009 -1.465 RESID 77 (A): H 8.674 8.674 8.669 0.005 RESID 78 (S): N 113.568 113.568 116.994 -3.426 RESID 78 (S): HA 5.376 5.376 4.823 0.553 RESID 78 (S): CA 56.077 56.077 58.525 -2.448 RESID 78 (S): CB 65.730 65.730 66.847 -1.116 RESID 78 (S): H 8.117 8.117 8.309 -0.192 RESID 79 (I): N 121.071 121.071 124.098 -3.027 RESID 79 (I): HA 4.141 4.141 4.468 -0.327 RESID 79 (I): CA 61.124 61.124 60.196 0.928 RESID 79 (I): CB 38.809 38.809 40.080 -1.271 RESID 79 (I): H 8.446 8.446 7.772 0.674 RESID 80 (G): N 117.157 117.157 116.791 0.366 RESID 80 (G): CA 46.006 46.006 46.436 -0.430 RESID 80 (G): H 8.899 8.899 8.748 0.151 RESID 81 (G): N 110.715 110.715 111.603 -0.888 RESID 81 (G): CA 44.378 44.378 45.042 -0.664 RESID 81 (G): H 8.742 8.742 7.940 0.802 RESID 82 (I): N 124.113 124.113 122.693 1.420 RESID 82 (I): HA 4.200 4.200 4.011 0.189 RESID 82 (I): CA 59.033 59.033 61.481 -2.448 RESID 82 (I): CB 36.777 36.777 38.096 -1.319 RESID 82 (I): H 8.188 8.188 8.215 -0.027 RESID 83 (Q): N 122.455 122.455 122.945 -0.490 RESID 83 (Q): HA 5.395 5.395 4.538 0.857 RESID 83 (Q): CA 53.020 53.020 54.362 -1.342 RESID 83 (Q): CB 32.515 32.515 32.956 -0.442 RESID 83 (Q): H 8.423 8.423 8.195 0.228 RESID 84 (G): N 111.437 111.437 107.286 4.151 RESID 84 (G): H 8.931 8.931 8.690 0.241 RESID 85 (S): N 113.878 113.878 115.329 -1.451 RESID 85 (S): HA 5.841 5.841 5.256 0.585 RESID 85 (S): CA 56.264 56.264 56.953 -0.689 RESID 85 (S): CB 66.946 66.946 66.480 0.466 RESID 85 (S): H 8.710 8.710 8.454 0.256 RESID 86 (T): N 115.389 115.389 115.476 -0.087 RESID 86 (T): HA 4.772 4.772 4.682 0.090 RESID 86 (T): CA 60.313 60.313 61.571 -1.258 RESID 86 (T): CB 69.852 69.852 71.576 -1.724 RESID 86 (T): H 8.854 8.854 8.918 -0.064 RESID 87 (D): N 124.623 124.623 122.647 1.976 RESID 87 (D): HA 5.436 5.436 4.863 0.573 RESID 87 (D): CA 53.796 53.796 53.549 0.247 RESID 87 (D): CB 42.010 42.010 42.644 -0.634 RESID 87 (D): H 7.953 7.953 8.600 -0.647 RESID 88 (F): N 123.574 123.574 127.200 -3.626 RESID 88 (F): HA 4.931 4.931 5.515 -0.584 RESID 88 (F): CA 56.968 56.968 55.698 1.270 RESID 88 (F): CB 42.884 42.884 43.081 -0.197 RESID 88 (F): H 9.094 9.094 8.348 0.746 RESID 89 (K): N 126.965 126.965 129.742 -2.777 RESID 89 (K): HA 5.038 5.038 4.378 0.660 RESID 89 (K): CA 53.889 53.889 54.858 -0.969 RESID 89 (K): CB 34.669 34.669 35.978 -1.309 RESID 89 (K): H 7.269 7.269 8.195 -0.926 RESID 90 (V): N 126.148 126.148 128.652 -2.504 RESID 90 (V): HA 5.011 5.011 5.241 -0.230 RESID 90 (V): CA 59.547 59.547 59.070 0.477 RESID 90 (V): CB 30.948 30.948 34.403 -3.454 RESID 90 (V): H 9.086 9.086 8.149 0.937 RESID 91 (T): N 120.505 120.505 123.488 -2.983 RESID 91 (T): HA 4.568 4.568 4.700 -0.132 RESID 91 (T): CA 59.348 59.348 61.267 -1.919 RESID 91 (T): CB 68.970 68.970 70.432 -1.462 RESID 91 (T): H 8.757 8.757 8.301 0.456 N HA C CA CB H RESID 3 (A): 1.146 -0.264 ----- -0.468 -1.412 0.661 RESID 4 (A): 1.581 -0.248 ----- -1.020 -0.533 -0.215 RESID 5 (L): 2.949 -0.864 ----- -0.559 0.066 0.055 RESID 6 (V): 4.492 -0.047 ----- -0.847 -1.096 0.809 RESID 7 (S): -1.744 -0.630 ----- -0.727 -1.652 -0.110 RESID 8 (I): 3.355 -0.573 ----- -0.491 -0.763 0.238 RESID 9 (S): 0.611 -0.080 ----- -2.095 0.312 0.459 RESID 10 (V): 6.557 -0.030 ----- 1.168 -0.616 0.324 RESID 11 (S): 0.755 ----- ----- ----- 1.463 0.826 RESID 12 (P): ----- 0.724 ----- -1.514 1.658 ----- RESID 13 (T): -1.247 0.377 ----- -1.200 -0.313 0.488 RESID 14 (N): -1.164 -0.486 ----- 0.920 -0.840 -0.208 RESID 15 (S): -3.129 0.009 ----- -1.890 -0.969 1.348 RESID 16 (T): -0.919 -0.162 ----- -2.314 0.146 -0.319 RESID 17 (V): -2.864 -0.265 ----- -0.805 -0.387 -0.329 RESID 18 (A): -1.244 -0.297 ----- -1.622 -0.601 -0.574 RESID 19 (K): -2.595 -0.586 ----- 0.191 -1.034 -0.207 RESID 20 (G): 3.604 ----- ----- -1.496 ----- -0.163 RESID 21 (L): 0.192 0.062 ----- -1.067 -4.932 0.204 RESID 22 (Q): -0.590 -0.116 ----- -0.910 -0.382 -0.181 RESID 23 (E): -2.196 -0.103 ----- -2.625 -1.283 -0.639 RESID 24 (N): 4.669 -0.763 ----- -0.314 -0.659 0.829 RESID 25 (F): -1.122 0.081 ----- 0.409 -3.164 -0.830 RESID 26 (K): -7.775 0.439 ----- -1.667 -1.454 0.718 RESID 27 (A): -1.895 -0.222 ----- -2.192 -1.066 0.540 RESID 28 (T): ----- 0.124 ----- -0.892 -1.012 0.644 RESID 29 (G): 2.015 ----- ----- 0.328 ----- 0.760 RESID 30 (I): 1.009 0.225 ----- 1.161 -3.966 -0.753 RESID 31 (F): 3.706 0.326 ----- -0.545 -1.367 -0.001 RESID 32 (T): -2.117 0.217 ----- -0.407 -0.465 0.276 RESID 33 (D): -1.223 -0.119 ----- -1.641 -2.185 -0.820 RESID 34 (N): -1.542 -0.068 ----- -0.324 0.196 0.430 RESID 35 (S): 0.232 -0.217 ----- 1.131 -0.281 0.119 RESID 36 (N): -9.715 ----- ----- -2.803 1.615 -0.360 RESID 37 (S): -3.415 -0.147 ----- -0.255 -1.610 -0.379 RESID 38 (D): 3.005 0.243 ----- 0.726 -1.105 0.349 RESID 39 (I): 4.945 1.074 ----- -2.038 2.029 0.489 RESID 40 (T): 7.830 0.138 ----- ----- -0.832 0.324 RESID 41 (D): -4.596 -1.129 ----- -0.741 -2.062 0.063 RESID 42 (Q): 0.823 0.130 ----- -0.661 2.645 0.429 RESID 43 (V): -14.593 -0.095 ----- -3.626 -1.073 -1.514 RESID 44 (T): -10.692 -0.346 ----- -0.484 -0.217 0.056 RESID 45 (W): 5.106 -0.177 ----- 1.183 -0.628 2.101 RESID 46 (D): -0.473 0.089 ----- -0.320 -0.331 1.331 RESID 47 (S): -2.166 -0.063 ----- -3.811 0.304 0.147 RESID 48 (S): -0.144 -0.049 ----- -0.392 -1.394 -0.094 RESID 49 (N): 1.360 0.398 ----- -1.591 -0.911 -0.352 RESID 50 (T): 5.260 -0.027 ----- -0.943 -2.253 0.693 RESID 51 (D): -0.456 -0.198 ----- -0.210 -2.602 -0.048 RESID 52 (I): -0.297 -0.327 ----- 0.248 -0.562 -0.416 RESID 53 (L): -3.909 -0.023 ----- -0.382 0.966 -0.215 RESID 54 (S): 6.017 0.112 ----- -2.287 -1.578 -0.002 RESID 55 (I): 2.224 0.558 ----- -1.007 1.746 0.819 RESID 56 (S): -3.341 -0.305 ----- -0.902 -1.496 -0.831 RESID 57 (N): -0.487 0.097 ----- -0.224 1.514 0.093 RESID 58 (A): 2.998 -0.242 ----- -0.923 -1.449 0.298 RESID 59 (S): -1.556 0.400 ----- -0.591 -0.957 -0.294 RESID 60 (D): 0.136 -0.030 ----- -2.387 -1.500 0.032 RESID 61 (S): 1.037 0.251 ----- -2.484 -1.946 0.075 RESID 62 (H): -2.548 -0.767 ----- 1.587 -2.455 0.355 RESID 63 (G): 5.298 ----- ----- -1.325 ----- 0.409 RESID 64 (L): -2.634 -1.419 ----- 0.240 -5.318 -0.833 RESID 65 (A): -13.984 0.613 ----- -1.427 -1.061 0.771 RESID 66 (S): -0.215 -0.257 ----- -0.609 -1.515 0.118 RESID 67 (T): -6.468 -0.110 ----- -1.582 -1.573 -0.470 RESID 68 (L): -0.670 -0.305 ----- 0.765 0.876 0.383 RESID 69 (N): -2.112 -0.260 ----- -0.445 1.951 0.241 RESID 70 (Q): -2.814 -0.822 ----- 0.024 -0.584 -0.420 RESID 71 (G): -0.401 ----- ----- -1.179 ----- 0.518 RESID 72 (N): -0.195 0.689 ----- -0.704 -0.908 0.034 RESID 73 (V): -2.970 0.195 ----- -0.359 -0.624 0.221 RESID 74 (K): 0.083 0.528 ----- -1.205 -0.419 0.083 RESID 75 (V): 0.956 -0.184 ----- -0.839 -1.003 0.480 RESID 76 (T): -1.940 0.217 ----- -0.648 -0.140 0.413 RESID 77 (A): -0.452 -0.610 ----- -2.180 -1.465 0.005 RESID 78 (S): -3.426 0.553 ----- -2.448 -1.116 -0.192 RESID 79 (I): -3.027 -0.327 ----- 0.928 -1.271 0.674 RESID 80 (G): 0.366 ----- ----- -0.430 ----- 0.151 RESID 81 (G): -0.888 ----- ----- -0.664 ----- 0.802 RESID 82 (I): 1.420 0.189 ----- -2.448 -1.319 -0.027 RESID 83 (Q): -0.490 0.857 ----- -1.342 -0.442 0.228 RESID 84 (G): 4.151 ----- ----- ----- ----- 0.241 RESID 85 (S): -1.451 0.585 ----- -0.689 0.466 0.256 RESID 86 (T): -0.087 0.090 ----- -1.258 -1.724 -0.064 RESID 87 (D): 1.976 0.573 ----- 0.247 -0.634 -0.647 RESID 88 (F): -3.626 -0.584 ----- 1.270 -0.197 0.746 RESID 89 (K): -2.777 0.660 ----- -0.969 -1.309 -0.926 RESID 90 (V): -2.504 -0.230 ----- 0.477 -3.454 0.937 RESID 91 (T): -2.983 -0.132 ----- -1.919 -1.462 0.456 DATA CS_STAT_INFO N RMS: 3.915 ppm Count: 87 Average Difference: 0.644 +/- 3.884 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 94 Average Difference: 0.072 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 87 Average Difference: 0.826 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 83 Average Difference: 0.851 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 88 Average Difference: -0.138 +/- 0.561 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.626 -0.349 RESID 2 (P): CA 61.221 61.221 62.730 -1.509 RESID 2 (P): CB 31.416 31.416 32.962 -1.546 RESID 3 (A): N 123.804 123.804 124.205 -0.401 RESID 3 (A): HA 4.206 4.206 4.525 -0.319 RESID 3 (A): CA 51.395 51.395 51.509 -0.114 RESID 3 (A): CB 18.840 18.840 19.503 -0.663 RESID 3 (A): H 8.647 8.647 8.342 0.305 RESID 4 (A): N 124.058 124.058 127.415 -3.357 RESID 4 (A): HA 4.709 4.709 4.828 -0.119 RESID 4 (A): CA 50.022 50.022 50.513 -0.491 RESID 4 (A): CB 19.897 19.897 21.897 -2.000 RESID 4 (A): H 8.239 8.239 8.835 -0.596 RESID 5 (L): N 124.018 124.018 122.256 1.762 RESID 5 (L): HA 3.372 3.372 3.751 -0.379 RESID 5 (L): CA 55.008 55.008 56.843 -1.835 RESID 5 (L): CB 41.242 41.242 41.803 -0.561 RESID 5 (L): H 8.560 8.560 8.517 0.043 RESID 6 (V): N 123.357 123.357 121.420 1.937 RESID 6 (V): HA 4.097 4.097 4.133 -0.036 RESID 6 (V): CA 62.340 62.340 62.752 -0.412 RESID 6 (V): CB 32.948 32.948 33.884 -0.936 RESID 6 (V): H 9.119 9.119 8.382 0.737 RESID 7 (S): N 112.137 112.137 113.824 -1.687 RESID 7 (S): HA 4.445 4.445 4.790 -0.345 RESID 7 (S): CA 56.349 56.349 58.015 -1.666 RESID 7 (S): CB 64.361 64.361 66.789 -2.428 RESID 7 (S): H 7.680 7.680 7.816 -0.136 RESID 8 (I): N 118.674 118.674 117.322 1.352 RESID 8 (I): HA 4.673 4.673 5.167 -0.494 RESID 8 (I): CA 59.146 59.146 58.893 0.253 RESID 8 (I): CB 41.674 41.674 42.417 -0.743 RESID 8 (I): H 8.354 8.354 8.227 0.127 RESID 9 (S): N 121.319 121.319 118.936 2.383 RESID 9 (S): HA 4.863 4.863 4.861 0.002 RESID 9 (S): CA 55.381 55.381 57.097 -1.716 RESID 9 (S): CB 64.243 64.243 63.134 1.109 RESID 9 (S): H 9.028 9.028 8.646 0.382 RESID 10 (V): N 127.509 127.509 122.343 5.166 RESID 10 (V): HA 5.050 5.050 5.045 0.005 RESID 10 (V): CA 60.912 60.912 60.210 0.702 RESID 10 (V): CB 33.387 33.387 34.943 -1.556 RESID 10 (V): H 8.911 8.911 8.400 0.511 RESID 11 (S): N 121.860 121.860 121.302 0.558 RESID 11 (S): CB 64.373 64.373 62.611 1.762 RESID 11 (S): H 9.206 9.206 8.762 0.444 RESID 12 (P): HA 4.704 4.704 4.768 -0.064 RESID 12 (P): CA 60.899 60.899 63.124 -2.225 RESID 12 (P): CB 34.089 34.089 32.150 1.939 RESID 13 (T): N 116.137 116.137 119.043 -2.906 RESID 13 (T): HA 4.770 4.770 4.451 0.319 RESID 13 (T): CA 60.153 60.153 61.695 -1.542 RESID 13 (T): CB 69.426 69.426 70.593 -1.167 RESID 13 (T): H 8.679 8.679 8.342 0.337 RESID 14 (N): N 124.457 124.457 126.931 -2.474 RESID 14 (N): HA 4.695 4.695 5.313 -0.618 RESID 14 (N): CA 53.128 53.128 52.535 0.593 RESID 14 (N): CB 36.593 36.593 37.758 -1.165 RESID 14 (N): H 8.710 8.710 8.890 -0.180 RESID 15 (S): N 113.673 113.673 117.048 -3.375 RESID 15 (S): HA 4.648 4.648 4.852 -0.204 RESID 15 (S): CA 55.644 55.644 57.657 -2.013 RESID 15 (S): CB 63.953 63.953 65.537 -1.584 RESID 15 (S): H 9.127 9.127 7.911 1.216 RESID 16 (T): N 113.579 113.579 115.328 -1.749 RESID 16 (T): HA 4.976 4.976 4.870 0.106 RESID 16 (T): CA 58.445 58.445 60.477 -2.032 RESID 16 (T): CB 70.534 70.534 70.276 0.258 RESID 16 (T): H 7.962 7.962 8.288 -0.326 RESID 17 (V): N 121.479 121.479 119.070 2.409 RESID 17 (V): HA 4.320 4.320 4.642 -0.322 RESID 17 (V): CA 59.937 59.937 59.321 0.616 RESID 17 (V): CB 35.404 35.404 35.539 -0.136 RESID 17 (V): H 7.969 7.969 9.018 -1.049 RESID 18 (A): N 126.014 126.014 124.187 1.827 RESID 18 (A): HA 4.175 4.175 4.398 -0.223 RESID 18 (A): CA 50.963 50.963 51.368 -0.405 RESID 18 (A): CB 18.922 18.922 19.910 -0.988 RESID 18 (A): H 7.756 7.756 8.231 -0.475 RESID 19 (K): N 119.741 119.741 121.274 -1.533 RESID 19 (K): HA 3.487 3.487 3.957 -0.470 RESID 19 (K): CA 57.772 57.772 57.233 0.539 RESID 19 (K): CB 31.602 31.602 32.693 -1.091 RESID 19 (K): H 7.892 7.892 8.101 -0.209 RESID 20 (G): N 116.709 116.709 113.183 3.526 RESID 20 (G): CA 43.763 43.763 45.912 -2.149 RESID 20 (G): H 8.615 8.615 8.717 -0.102 RESID 21 (L): N 123.004 123.004 121.432 1.572 RESID 21 (L): HA 4.588 4.588 4.662 -0.074 RESID 21 (L): CA 53.365 53.365 53.170 0.195 RESID 21 (L): CB 40.962 40.962 45.592 -4.630 RESID 21 (L): H 8.013 8.013 7.631 0.382 RESID 22 (Q): N 117.503 117.503 118.262 -0.759 RESID 22 (Q): HA 5.128 5.128 5.120 0.008 RESID 22 (Q): CA 53.669 53.669 54.127 -0.459 RESID 22 (Q): CB 30.914 30.914 32.273 -1.359 RESID 22 (Q): H 8.223 8.223 8.158 0.065 RESID 23 (E): N 118.126 118.126 119.471 -1.345 RESID 23 (E): HA 4.563 4.563 4.610 -0.047 RESID 23 (E): CA 52.867 52.867 55.360 -2.493 RESID 23 (E): CB 32.874 32.874 34.230 -1.356 RESID 23 (E): H 8.188 8.188 8.561 -0.373 RESID 24 (N): N 125.841 125.841 121.111 4.730 RESID 24 (N): HA 4.778 4.778 5.055 -0.277 RESID 24 (N): CA 52.511 52.511 53.499 -0.988 RESID 24 (N): CB 39.746 39.746 39.880 -0.134 RESID 24 (N): H 9.390 9.390 8.515 0.875 RESID 25 (F): N 122.824 122.824 122.187 0.637 RESID 25 (F): HA 4.651 4.651 4.740 -0.089 RESID 25 (F): CA 57.123 57.123 57.164 -0.041 RESID 25 (F): CB 39.059 39.059 43.026 -3.967 RESID 25 (F): H 8.061 8.061 9.122 -1.061 RESID 26 (K): N 119.114 119.114 121.396 -2.282 RESID 26 (K): HA 5.244 5.244 4.705 0.539 RESID 26 (K): CA 52.976 52.976 55.813 -2.837 RESID 26 (K): CB 34.661 34.661 35.964 -1.303 RESID 26 (K): H 9.255 9.255 8.749 0.506 RESID 27 (A): N 125.583 125.583 128.668 -3.085 RESID 27 (A): HA 5.262 5.262 5.517 -0.255 RESID 27 (A): CA 48.817 48.817 50.968 -2.151 RESID 27 (A): CB 21.160 21.160 22.227 -1.067 RESID 27 (A): H 9.120 9.120 8.524 0.596 RESID 28 (T): HA 4.837 4.837 4.715 0.122 RESID 28 (T): CA 60.566 60.566 60.566 0.001 RESID 28 (T): CB 69.478 69.478 70.630 -1.152 RESID 28 (T): H 9.062 9.062 8.209 0.853 RESID 29 (G): N 115.789 115.789 113.635 2.154 RESID 29 (G): CA 44.316 44.316 44.039 0.277 RESID 29 (G): H 9.662 9.662 8.923 0.739 RESID 30 (I): N 123.084 123.084 122.296 0.788 RESID 30 (I): HA 4.778 4.778 4.697 0.081 RESID 30 (I): CA 59.388 59.388 58.439 0.949 RESID 30 (I): CB 36.883 36.883 40.768 -3.885 RESID 30 (I): H 7.914 7.914 8.696 -0.782 RESID 31 (F): N 125.209 125.209 121.691 3.518 RESID 31 (F): HA 5.370 5.370 5.102 0.268 RESID 31 (F): CA 56.487 56.487 56.422 0.065 RESID 31 (F): CB 41.153 41.153 42.816 -1.663 RESID 31 (F): H 8.316 8.316 8.347 -0.031 RESID 32 (T): N 113.842 113.842 116.514 -2.672 RESID 32 (T): HA 4.404 4.404 4.163 0.241 RESID 32 (T): CA 64.157 64.157 65.588 -1.431 RESID 32 (T): CB 68.540 68.540 68.579 -0.039 RESID 32 (T): H 9.335 9.335 8.676 0.659 RESID 33 (D): N 118.799 118.799 120.807 -2.008 RESID 33 (D): HA 4.621 4.621 4.677 -0.056 RESID 33 (D): CA 51.963 51.963 53.236 -1.273 RESID 33 (D): CB 38.494 38.494 40.413 -1.919 RESID 33 (D): H 7.689 7.689 8.190 -0.501 RESID 34 (N): N 112.993 112.993 115.126 -2.133 RESID 34 (N): HA 4.348 4.348 4.393 -0.045 RESID 34 (N): CA 54.346 54.346 54.243 0.103 RESID 34 (N): CB 36.490 36.490 36.907 -0.417 RESID 34 (N): H 8.370 8.370 7.947 0.423 RESID 35 (S): N 115.543 115.543 114.646 0.897 RESID 35 (S): HA 4.413 4.413 4.458 -0.045 RESID 35 (S): CA 57.882 57.882 58.016 -0.133 RESID 35 (S): CB 63.770 63.770 63.892 -0.122 RESID 35 (S): H 7.990 7.990 8.003 -0.013 RESID 36 (N): N 116.051 116.051 124.035 -7.984 RESID 36 (N): CA 50.674 50.674 52.651 -1.977 RESID 36 (N): CB 41.799 41.799 40.564 1.235 RESID 36 (N): H 8.518 8.518 8.683 -0.165 RESID 37 (S): N 113.191 113.191 120.218 -7.027 RESID 37 (S): HA 4.715 4.715 4.773 -0.058 RESID 37 (S): CA 56.801 56.801 57.260 -0.459 RESID 37 (S): CB 64.872 64.872 66.523 -1.651 RESID 37 (S): H 8.667 8.667 9.276 -0.609 RESID 38 (D): N 123.961 123.961 124.227 -0.266 RESID 38 (D): HA 4.987 4.987 4.772 0.215 RESID 38 (D): CA 54.201 54.201 53.045 1.156 RESID 38 (D): CB 39.929 39.929 41.098 -1.169 RESID 38 (D): H 8.848 8.848 8.614 0.234 RESID 39 (I): N 121.217 121.217 116.982 4.235 RESID 39 (I): HA 4.871 4.871 3.774 1.097 RESID 39 (I): CA 59.707 59.707 61.820 -2.113 RESID 39 (I): CB 37.086 37.086 35.099 1.987 RESID 39 (I): H 8.815 8.815 8.614 0.201 RESID 40 (T): N 122.868 122.868 114.770 8.098 RESID 40 (T): HA 4.288 4.288 4.095 0.193 RESID 40 (T): CB 68.527 68.527 69.017 -0.490 RESID 40 (T): H 8.679 8.679 8.315 0.364 RESID 41 (D): N 114.082 114.082 119.154 -5.072 RESID 41 (D): HA 3.698 3.698 4.882 -1.184 RESID 41 (D): CA 53.478 53.478 53.844 -0.366 RESID 41 (D): CB 38.718 38.718 40.542 -1.824 RESID 41 (D): H 8.539 8.539 8.466 0.073 RESID 42 (Q): N 117.086 117.086 117.435 -0.349 RESID 42 (Q): HA 4.151 4.151 4.078 0.073 RESID 42 (Q): CA 55.536 55.536 56.144 -0.608 RESID 42 (Q): CB 30.216 30.216 27.340 2.876 RESID 42 (Q): H 7.718 7.718 7.451 0.267 RESID 43 (V): N 109.916 109.916 123.283 -13.367 RESID 43 (V): HA 4.089 4.089 4.217 -0.128 RESID 43 (V): CA 58.840 58.840 62.862 -4.022 RESID 43 (V): CB 31.273 31.273 32.796 -1.523 RESID 43 (V): H 6.902 6.902 8.306 -1.404 RESID 44 (T): N 116.273 116.273 124.069 -7.796 RESID 44 (T): HA 4.315 4.315 4.505 -0.190 RESID 44 (T): CA 61.651 61.651 61.805 -0.154 RESID 44 (T): CB 68.890 68.890 69.362 -0.472 RESID 44 (T): H 8.787 8.787 8.725 0.062 RESID 45 (W): N 132.098 132.098 124.995 7.103 RESID 45 (W): HA 5.245 5.245 5.034 0.211 RESID 45 (W): CA 55.387 55.387 55.371 0.016 RESID 45 (W): CB 30.077 30.077 30.142 -0.065 RESID 45 (W): H 10.351 10.351 8.151 2.200 RESID 46 (D): N 121.897 121.897 123.621 -1.724 RESID 46 (D): HA 4.857 4.857 4.980 -0.123 RESID 46 (D): CA 52.797 52.797 54.287 -1.490 RESID 46 (D): CB 45.075 45.075 44.630 0.445 RESID 46 (D): H 9.471 9.471 7.978 1.493 RESID 47 (S): N 113.803 113.803 117.743 -3.940 RESID 47 (S): HA 5.043 5.043 5.388 -0.345 RESID 47 (S): CA 53.059 53.059 56.785 -3.726 RESID 47 (S): CB 64.880 64.880 66.776 -1.896 RESID 47 (S): H 8.502 8.502 8.413 0.089 RESID 48 (S): N 119.614 119.614 117.585 2.029 RESID 48 (S): HA 4.264 4.264 4.288 -0.024 RESID 48 (S): CA 59.404 59.404 60.036 -0.632 RESID 48 (S): CB 62.026 62.026 63.586 -1.560 RESID 48 (S): H 8.517 8.517 8.474 0.043 RESID 49 (N): N 118.259 118.259 115.538 2.721 RESID 49 (N): HA 4.898 4.898 4.496 0.402 RESID 49 (N): CA 52.841 52.841 54.271 -1.430 RESID 49 (N): CB 37.720 37.720 38.529 -0.809 RESID 49 (N): H 7.816 7.816 7.577 0.239 RESID 50 (T): N 119.289 119.289 113.396 5.893 RESID 50 (T): HA 4.541 4.541 4.462 0.079 RESID 50 (T): CA 62.137 62.137 62.526 -0.389 RESID 50 (T): CB 67.100 67.100 69.753 -2.653 RESID 50 (T): H 9.049 9.049 8.334 0.715 RESID 51 (D): N 118.825 118.825 119.828 -1.003 RESID 51 (D): HA 4.586 4.586 4.796 -0.210 RESID 51 (D): CA 54.690 54.690 54.750 -0.060 RESID 51 (D): CB 39.658 39.658 43.295 -3.637 RESID 51 (D): H 8.251 8.251 8.005 0.246 RESID 52 (I): N 118.411 118.411 120.025 -1.614 RESID 52 (I): HA 3.925 3.925 4.300 -0.375 RESID 52 (I): CA 61.681 61.681 61.795 -0.114 RESID 52 (I): CB 38.896 38.896 38.874 0.022 RESID 52 (I): H 7.169 7.169 7.614 -0.445 RESID 53 (L): N 120.128 120.128 123.320 -3.192 RESID 53 (L): HA 5.021 5.021 5.174 -0.153 RESID 53 (L): CA 53.281 53.281 53.961 -0.680 RESID 53 (L): CB 46.405 46.405 45.816 0.589 RESID 53 (L): H 7.876 7.876 7.929 -0.053 RESID 54 (S): N 122.251 122.251 116.289 5.962 RESID 54 (S): HA 4.959 4.959 4.819 0.140 RESID 54 (S): CA 54.724 54.724 57.368 -2.644 RESID 54 (S): CB 64.417 64.417 66.207 -1.790 RESID 54 (S): H 8.650 8.650 8.561 0.089 RESID 55 (I): N 123.973 123.973 123.236 0.737 RESID 55 (I): HA 4.901 4.901 4.391 0.510 RESID 55 (I): CA 58.868 58.868 58.816 0.053 RESID 55 (I): CB 41.418 41.418 39.166 2.252 RESID 55 (I): H 9.082 9.082 8.370 0.712 RESID 56 (S): N 119.539 119.539 121.904 -2.365 RESID 56 (S): HA 4.387 4.387 3.901 0.486 RESID 56 (S): CA 56.626 56.626 57.276 -0.650 RESID 56 (S): CB 63.106 63.106 65.418 -2.312 RESID 56 (S): H 7.905 7.905 7.924 -0.019 RESID 57 (N): N 124.209 124.209 123.700 0.509 RESID 57 (N): HA 5.019 5.019 4.863 0.156 RESID 57 (N): CA 52.469 52.469 53.039 -0.570 RESID 57 (N): CB 40.090 40.090 39.917 0.173 RESID 57 (N): H 8.945 8.945 8.629 0.316 RESID 58 (A): N 124.300 124.300 119.940 4.360 RESID 58 (A): HA 4.133 4.133 4.551 -0.418 RESID 58 (A): CA 51.287 51.287 51.984 -0.697 RESID 58 (A): CB 18.354 18.354 19.927 -1.573 RESID 58 (A): H 8.150 8.150 7.549 0.601 RESID 59 (S): N 113.299 113.299 114.842 -1.543 RESID 59 (S): HA 4.698 4.698 4.211 0.487 RESID 59 (S): CA 60.003 60.003 60.842 -0.839 RESID 59 (S): CB 62.574 62.574 63.397 -0.823 RESID 59 (S): H 8.377 8.377 8.550 -0.173 RESID 60 (D): N 116.275 116.275 115.088 1.187 RESID 60 (D): HA 4.662 4.662 4.751 -0.089 RESID 60 (D): CA 52.759 52.759 54.895 -2.136 RESID 60 (D): CB 39.712 39.712 41.261 -1.549 RESID 60 (D): H 8.311 8.311 8.370 -0.059 RESID 61 (S): N 112.649 112.649 112.877 -0.228 RESID 61 (S): HA 4.630 4.630 4.467 0.163 RESID 61 (S): CA 56.180 56.180 58.526 -2.346 RESID 61 (S): CB 61.843 61.843 63.752 -1.909 RESID 61 (S): H 7.588 7.588 7.797 -0.209 RESID 62 (H): N 119.790 119.790 122.524 -2.734 RESID 62 (H): HA 4.047 4.047 4.635 -0.588 RESID 62 (H): CA 56.919 56.919 55.883 1.036 RESID 62 (H): CB 27.524 27.524 30.186 -2.662 RESID 62 (H): H 8.030 8.030 8.283 -0.253 RESID 63 (G): N 113.301 113.301 107.256 6.045 RESID 63 (G): CA 43.653 43.653 43.888 -0.235 RESID 63 (G): H 8.733 8.733 8.297 0.436 RESID 64 (L): N 120.664 120.664 115.691 4.973 RESID 64 (L): HA 4.386 4.386 5.482 -1.096 RESID 64 (L): CA 54.893 54.893 53.232 1.661 RESID 64 (L): CB 41.463 41.463 45.148 -3.684 RESID 64 (L): H 7.679 7.679 8.706 -1.027 RESID 65 (A): N 108.347 108.347 119.930 -11.583 RESID 65 (A): HA 5.402 5.402 4.711 0.691 RESID 65 (A): CA 49.267 49.267 51.418 -2.151 RESID 65 (A): CB 21.555 21.555 21.876 -0.321 RESID 65 (A): H 9.874 9.874 8.518 1.356 RESID 66 (S): N 115.951 115.951 118.869 -2.918 RESID 66 (S): HA 4.909 4.909 5.003 -0.094 RESID 66 (S): CA 56.645 56.645 56.393 0.252 RESID 66 (S): CB 63.823 63.823 64.754 -0.931 RESID 66 (S): H 8.938 8.938 8.860 0.078 RESID 67 (T): N 113.595 113.595 119.950 -6.355 RESID 67 (T): HA 4.649 4.649 4.881 -0.232 RESID 67 (T): CA 59.216 59.216 60.964 -1.748 RESID 67 (T): CB 69.006 69.006 71.560 -2.554 RESID 67 (T): H 8.258 8.258 8.728 -0.470 RESID 68 (L): N 124.152 124.152 122.281 1.871 RESID 68 (L): HA 4.356 4.356 4.619 -0.263 RESID 68 (L): CA 55.112 55.112 55.068 0.044 RESID 68 (L): CB 42.915 42.915 41.468 1.447 RESID 68 (L): H 8.616 8.616 8.679 -0.063 RESID 69 (N): N 115.821 115.821 115.710 0.111 RESID 69 (N): HA 4.644 4.644 4.846 -0.202 RESID 69 (N): CA 51.456 51.456 51.397 0.059 RESID 69 (N): CB 42.306 42.306 40.518 1.788 RESID 69 (N): H 7.965 7.965 7.915 0.050 RESID 70 (Q): N 114.564 114.564 118.035 -3.471 RESID 70 (Q): HA 3.925 3.925 4.753 -0.828 RESID 70 (Q): CA 55.237 55.237 55.236 0.001 RESID 70 (Q): CB 29.006 29.006 28.680 0.326 RESID 70 (Q): H 8.287 8.287 8.619 -0.332 RESID 71 (G): N 108.006 108.006 109.578 -1.572 RESID 71 (G): CA 43.686 43.686 43.750 -0.064 RESID 71 (G): H 8.520 8.520 8.578 -0.058 RESID 72 (N): N 117.784 117.784 117.446 0.338 RESID 72 (N): HA 5.473 5.473 4.815 0.658 RESID 72 (N): CA 51.691 51.691 52.026 -0.335 RESID 72 (N): CB 39.896 39.896 41.071 -1.175 RESID 72 (N): H 8.420 8.420 8.303 0.117 RESID 73 (V): N 115.849 115.849 117.307 -1.458 RESID 73 (V): HA 4.531 4.531 4.209 0.322 RESID 73 (V): CA 58.975 58.975 59.522 -0.547 RESID 73 (V): CB 35.179 35.179 35.195 -0.016 RESID 73 (V): H 8.990 8.990 8.198 0.792 RESID 74 (K): N 123.196 123.196 122.083 1.113 RESID 74 (K): HA 5.156 5.156 4.660 0.496 RESID 74 (K): CA 53.881 53.881 55.030 -1.149 RESID 74 (K): CB 33.597 33.597 33.693 -0.096 RESID 74 (K): H 8.716 8.716 8.378 0.338 RESID 75 (V): N 129.522 129.522 129.083 0.439 RESID 75 (V): HA 4.542 4.542 4.705 -0.163 RESID 75 (V): CA 60.816 60.816 62.087 -1.271 RESID 75 (V): CB 32.483 32.483 33.560 -1.077 RESID 75 (V): H 8.975 8.975 9.077 -0.102 RESID 76 (T): N 120.548 120.548 122.209 -1.661 RESID 76 (T): HA 5.066 5.066 4.718 0.348 RESID 76 (T): CA 59.783 59.783 60.782 -0.999 RESID 76 (T): CB 70.733 70.733 70.398 0.335 RESID 76 (T): H 8.650 8.650 8.801 -0.151 RESID 77 (A): N 126.454 126.454 128.769 -2.315 RESID 77 (A): HA 4.380 4.380 5.626 -1.246 RESID 77 (A): CA 48.430 48.430 50.023 -1.593 RESID 77 (A): CB 20.544 20.544 22.391 -1.847 RESID 77 (A): H 8.674 8.674 8.048 0.626 RESID 78 (S): N 113.568 113.568 117.284 -3.716 RESID 78 (S): HA 5.376 5.376 4.820 0.556 RESID 78 (S): CA 56.077 56.077 57.260 -1.183 RESID 78 (S): CB 65.730 65.730 66.076 -0.346 RESID 78 (S): H 8.117 8.117 8.316 -0.199 RESID 79 (I): N 121.071 121.071 124.633 -3.562 RESID 79 (I): HA 4.141 4.141 4.501 -0.360 RESID 79 (I): CA 61.124 61.124 60.006 1.118 RESID 79 (I): CB 38.809 38.809 41.362 -2.554 RESID 79 (I): H 8.446 8.446 7.661 0.785 RESID 80 (G): N 117.157 117.157 116.822 0.335 RESID 80 (G): CA 46.006 46.006 46.393 -0.387 RESID 80 (G): H 8.899 8.899 8.823 0.076 RESID 81 (G): N 110.715 110.715 110.194 0.521 RESID 81 (G): CA 44.378 44.378 45.016 -0.638 RESID 81 (G): H 8.742 8.742 8.054 0.688 RESID 82 (I): N 124.113 124.113 122.226 1.887 RESID 82 (I): HA 4.200 4.200 4.235 -0.035 RESID 82 (I): CA 59.033 59.033 59.931 -0.898 RESID 82 (I): CB 36.777 36.777 38.472 -1.695 RESID 82 (I): H 8.188 8.188 8.007 0.181 RESID 83 (Q): N 122.455 122.455 122.074 0.381 RESID 83 (Q): HA 5.395 5.395 4.589 0.806 RESID 83 (Q): CA 53.020 53.020 54.229 -1.209 RESID 83 (Q): CB 32.515 32.515 32.920 -0.405 RESID 83 (Q): H 8.423 8.423 8.171 0.252 RESID 84 (G): N 111.437 111.437 108.287 3.150 RESID 84 (G): H 8.931 8.931 8.929 0.002 RESID 85 (S): N 113.878 113.878 114.242 -0.364 RESID 85 (S): HA 5.841 5.841 5.185 0.656 RESID 85 (S): CA 56.264 56.264 57.395 -1.131 RESID 85 (S): CB 66.946 66.946 66.615 0.331 RESID 85 (S): H 8.710 8.710 8.392 0.318 RESID 86 (T): N 115.389 115.389 117.351 -1.962 RESID 86 (T): HA 4.772 4.772 4.961 -0.189 RESID 86 (T): CA 60.313 60.313 61.650 -1.337 RESID 86 (T): CB 69.852 69.852 72.301 -2.449 RESID 86 (T): H 8.854 8.854 9.091 -0.237 RESID 87 (D): N 124.623 124.623 124.107 0.516 RESID 87 (D): HA 5.436 5.436 5.183 0.253 RESID 87 (D): CA 53.796 53.796 52.998 0.798 RESID 87 (D): CB 42.010 42.010 43.977 -1.967 RESID 87 (D): H 7.953 7.953 8.479 -0.526 RESID 88 (F): N 123.574 123.574 122.299 1.275 RESID 88 (F): HA 4.931 4.931 5.875 -0.944 RESID 88 (F): CA 56.968 56.968 55.438 1.530 RESID 88 (F): CB 42.884 42.884 42.924 -0.040 RESID 88 (F): H 9.094 9.094 8.124 0.970 RESID 89 (K): N 126.965 126.965 125.280 1.685 RESID 89 (K): HA 5.038 5.038 4.529 0.509 RESID 89 (K): CA 53.889 53.889 55.098 -1.209 RESID 89 (K): CB 34.669 34.669 35.673 -1.004 RESID 89 (K): H 7.269 7.269 8.344 -1.075 RESID 90 (V): N 126.148 126.148 129.279 -3.131 RESID 90 (V): HA 5.011 5.011 5.322 -0.311 RESID 90 (V): CA 59.547 59.547 60.153 -0.605 RESID 90 (V): CB 30.948 30.948 34.753 -3.805 RESID 90 (V): H 9.086 9.086 8.795 0.291 RESID 91 (T): N 120.505 120.505 122.767 -2.262 RESID 91 (T): HA 4.568 4.568 4.742 -0.174 RESID 91 (T): CA 59.348 59.348 60.574 -1.226 RESID 91 (T): CB 68.970 68.970 72.585 -3.615 RESID 91 (T): H 8.757 8.757 8.315 0.442 N HA C CA CB H RESID 3 (A): -0.401 -0.319 ----- -0.114 -0.663 0.305 RESID 4 (A): -3.357 -0.119 ----- -0.491 -2.000 -0.596 RESID 5 (L): 1.762 -0.379 ----- -1.835 -0.561 0.043 RESID 6 (V): 1.937 -0.036 ----- -0.412 -0.936 0.737 RESID 7 (S): -1.687 -0.345 ----- -1.666 -2.428 -0.136 RESID 8 (I): 1.352 -0.494 ----- 0.253 -0.743 0.127 RESID 9 (S): 2.383 0.002 ----- -1.716 1.109 0.382 RESID 10 (V): 5.166 0.005 ----- 0.702 -1.556 0.511 RESID 11 (S): 0.558 ----- ----- ----- 1.762 0.444 RESID 12 (P): ----- -0.064 ----- -2.225 1.939 ----- RESID 13 (T): -2.906 0.319 ----- -1.542 -1.167 0.337 RESID 14 (N): -2.474 -0.618 ----- 0.593 -1.165 -0.180 RESID 15 (S): -3.375 -0.204 ----- -2.013 -1.584 1.216 RESID 16 (T): -1.749 0.106 ----- -2.032 0.258 -0.326 RESID 17 (V): 2.409 -0.322 ----- 0.616 -0.136 -1.049 RESID 18 (A): 1.827 -0.223 ----- -0.405 -0.988 -0.475 RESID 19 (K): -1.533 -0.470 ----- 0.539 -1.091 -0.209 RESID 20 (G): 3.526 ----- ----- -2.149 ----- -0.102 RESID 21 (L): 1.572 -0.074 ----- 0.195 -4.630 0.382 RESID 22 (Q): -0.759 0.008 ----- -0.459 -1.359 0.065 RESID 23 (E): -1.345 -0.047 ----- -2.493 -1.356 -0.373 RESID 24 (N): 4.730 -0.277 ----- -0.988 -0.134 0.875 RESID 25 (F): 0.637 -0.089 ----- -0.041 -3.967 -1.061 RESID 26 (K): -2.282 0.539 ----- -2.837 -1.303 0.506 RESID 27 (A): -3.085 -0.255 ----- -2.151 -1.067 0.596 RESID 28 (T): ----- 0.122 ----- 0.001 -1.152 0.853 RESID 29 (G): 2.154 ----- ----- 0.277 ----- 0.739 RESID 30 (I): 0.788 0.081 ----- 0.949 -3.885 -0.782 RESID 31 (F): 3.518 0.268 ----- 0.065 -1.663 -0.031 RESID 32 (T): -2.672 0.241 ----- -1.431 -0.039 0.659 RESID 33 (D): -2.008 -0.056 ----- -1.273 -1.919 -0.501 RESID 34 (N): -2.133 -0.045 ----- 0.103 -0.417 0.423 RESID 35 (S): 0.897 -0.045 ----- -0.133 -0.122 -0.013 RESID 36 (N): -7.984 ----- ----- -1.977 1.235 -0.165 RESID 37 (S): -7.027 -0.058 ----- -0.459 -1.651 -0.609 RESID 38 (D): -0.266 0.215 ----- 1.156 -1.169 0.234 RESID 39 (I): 4.235 1.097 ----- -2.113 1.987 0.201 RESID 40 (T): 8.098 0.193 ----- ----- -0.490 0.364 RESID 41 (D): -5.072 -1.184 ----- -0.366 -1.824 0.073 RESID 42 (Q): -0.349 0.073 ----- -0.608 2.876 0.267 RESID 43 (V): -13.367 -0.128 ----- -4.022 -1.523 -1.404 RESID 44 (T): -7.796 -0.190 ----- -0.154 -0.472 0.062 RESID 45 (W): 7.103 0.211 ----- 0.016 -0.065 2.200 RESID 46 (D): -1.724 -0.123 ----- -1.490 0.445 1.493 RESID 47 (S): -3.940 -0.345 ----- -3.726 -1.896 0.089 RESID 48 (S): 2.029 -0.024 ----- -0.632 -1.560 0.043 RESID 49 (N): 2.721 0.402 ----- -1.430 -0.809 0.239 RESID 50 (T): 5.893 0.079 ----- -0.389 -2.653 0.715 RESID 51 (D): -1.003 -0.210 ----- -0.060 -3.637 0.246 RESID 52 (I): -1.614 -0.375 ----- -0.114 0.022 -0.445 RESID 53 (L): -3.192 -0.153 ----- -0.680 0.589 -0.053 RESID 54 (S): 5.962 0.140 ----- -2.644 -1.790 0.089 RESID 55 (I): 0.737 0.510 ----- 0.053 2.252 0.712 RESID 56 (S): -2.365 0.486 ----- -0.650 -2.312 -0.019 RESID 57 (N): 0.509 0.156 ----- -0.570 0.173 0.316 RESID 58 (A): 4.360 -0.418 ----- -0.697 -1.573 0.601 RESID 59 (S): -1.543 0.487 ----- -0.839 -0.823 -0.173 RESID 60 (D): 1.187 -0.089 ----- -2.136 -1.549 -0.059 RESID 61 (S): -0.228 0.163 ----- -2.346 -1.909 -0.209 RESID 62 (H): -2.734 -0.588 ----- 1.036 -2.662 -0.253 RESID 63 (G): 6.045 ----- ----- -0.235 ----- 0.436 RESID 64 (L): 4.973 -1.096 ----- 1.661 -3.684 -1.027 RESID 65 (A): -11.583 0.691 ----- -2.151 -0.321 1.356 RESID 66 (S): -2.918 -0.094 ----- 0.252 -0.931 0.078 RESID 67 (T): -6.355 -0.232 ----- -1.748 -2.554 -0.470 RESID 68 (L): 1.871 -0.263 ----- 0.044 1.447 -0.063 RESID 69 (N): 0.111 -0.202 ----- 0.059 1.788 0.050 RESID 70 (Q): -3.471 -0.828 ----- 0.001 0.326 -0.332 RESID 71 (G): -1.572 ----- ----- -0.064 ----- -0.058 RESID 72 (N): 0.338 0.658 ----- -0.335 -1.175 0.117 RESID 73 (V): -1.458 0.322 ----- -0.547 -0.016 0.792 RESID 74 (K): 1.113 0.496 ----- -1.149 -0.096 0.338 RESID 75 (V): 0.439 -0.163 ----- -1.271 -1.077 -0.102 RESID 76 (T): -1.661 0.348 ----- -0.999 0.335 -0.151 RESID 77 (A): -2.315 -1.246 ----- -1.593 -1.847 0.626 RESID 78 (S): -3.716 0.556 ----- -1.183 -0.346 -0.199 RESID 79 (I): -3.562 -0.360 ----- 1.118 -2.554 0.785 RESID 80 (G): 0.335 ----- ----- -0.387 ----- 0.076 RESID 81 (G): 0.521 ----- ----- -0.638 ----- 0.688 RESID 82 (I): 1.887 -0.035 ----- -0.898 -1.695 0.181 RESID 83 (Q): 0.381 0.806 ----- -1.209 -0.405 0.252 RESID 84 (G): 3.150 ----- ----- ----- ----- 0.002 RESID 85 (S): -0.364 0.656 ----- -1.131 0.331 0.318 RESID 86 (T): -1.962 -0.189 ----- -1.337 -2.449 -0.237 RESID 87 (D): 0.516 0.253 ----- 0.798 -1.967 -0.526 RESID 88 (F): 1.275 -0.944 ----- 1.530 -0.040 0.970 RESID 89 (K): 1.685 0.509 ----- -1.209 -1.004 -1.075 RESID 90 (V): -3.131 -0.311 ----- -0.605 -3.805 0.291 RESID 91 (T): -2.262 -0.174 ----- -1.226 -3.615 0.442 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 87 Average Difference: 0.409 +/- 3.692 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 94 Average Difference: 0.080 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 87 Average Difference: 0.758 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.775 ppm Count: 83 Average Difference: 0.972 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 88 Average Difference: -0.130 +/- 0.579 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 5.125 -0.848 RESID 2 (P): CA 61.221 61.221 62.856 -1.635 RESID 2 (P): CB 31.416 31.416 33.575 -2.159 RESID 3 (A): N 123.804 123.804 122.664 1.140 RESID 3 (A): HA 4.206 4.206 4.243 -0.037 RESID 3 (A): CA 51.395 51.395 51.499 -0.104 RESID 3 (A): CB 18.840 18.840 20.511 -1.671 RESID 3 (A): H 8.647 8.647 7.977 0.670 RESID 4 (A): N 124.058 124.058 123.391 0.667 RESID 4 (A): HA 4.709 4.709 4.845 -0.136 RESID 4 (A): CA 50.022 50.022 50.693 -0.671 RESID 4 (A): CB 19.897 19.897 21.265 -1.368 RESID 4 (A): H 8.239 8.239 8.334 -0.095 RESID 5 (L): N 124.018 124.018 120.762 3.256 RESID 5 (L): HA 3.372 3.372 4.474 -1.102 RESID 5 (L): CA 55.008 55.008 56.677 -1.669 RESID 5 (L): CB 41.242 41.242 42.041 -0.799 RESID 5 (L): H 8.560 8.560 8.687 -0.127 RESID 6 (V): N 123.357 123.357 119.569 3.788 RESID 6 (V): HA 4.097 4.097 4.352 -0.255 RESID 6 (V): CA 62.340 62.340 62.367 -0.027 RESID 6 (V): CB 32.948 32.948 34.267 -1.319 RESID 6 (V): H 9.119 9.119 8.430 0.689 RESID 7 (S): N 112.137 112.137 113.154 -1.017 RESID 7 (S): HA 4.445 4.445 4.654 -0.209 RESID 7 (S): CA 56.349 56.349 58.261 -1.912 RESID 7 (S): CB 64.361 64.361 65.555 -1.194 RESID 7 (S): H 7.680 7.680 7.605 0.075 RESID 8 (I): N 118.674 118.674 119.896 -1.222 RESID 8 (I): HA 4.673 4.673 4.883 -0.210 RESID 8 (I): CA 59.146 59.146 60.535 -1.389 RESID 8 (I): CB 41.674 41.674 42.228 -0.554 RESID 8 (I): H 8.354 8.354 8.210 0.144 RESID 9 (S): N 121.319 121.319 123.285 -1.966 RESID 9 (S): HA 4.863 4.863 4.833 0.030 RESID 9 (S): CA 55.381 55.381 57.534 -2.153 RESID 9 (S): CB 64.243 64.243 63.070 1.173 RESID 9 (S): H 9.028 9.028 8.213 0.815 RESID 10 (V): N 127.509 127.509 122.446 5.063 RESID 10 (V): HA 5.050 5.050 4.713 0.337 RESID 10 (V): CA 60.912 60.912 59.636 1.276 RESID 10 (V): CB 33.387 33.387 33.548 -0.161 RESID 10 (V): H 8.911 8.911 8.375 0.536 RESID 11 (S): N 121.860 121.860 122.465 -0.605 RESID 11 (S): CB 64.373 64.373 63.001 1.372 RESID 11 (S): H 9.206 9.206 8.595 0.611 RESID 12 (P): HA 4.704 4.704 4.743 -0.039 RESID 12 (P): CA 60.899 60.899 62.718 -1.819 RESID 12 (P): CB 34.089 34.089 32.417 1.671 RESID 13 (T): N 116.137 116.137 117.602 -1.465 RESID 13 (T): HA 4.770 4.770 4.504 0.266 RESID 13 (T): CA 60.153 60.153 61.769 -1.616 RESID 13 (T): CB 69.426 69.426 70.152 -0.726 RESID 13 (T): H 8.679 8.679 8.553 0.126 RESID 14 (N): N 124.457 124.457 124.808 -0.351 RESID 14 (N): HA 4.695 4.695 4.742 -0.047 RESID 14 (N): CA 53.128 53.128 52.000 1.128 RESID 14 (N): CB 36.593 36.593 37.659 -1.066 RESID 14 (N): H 8.710 8.710 8.717 -0.007 RESID 15 (S): N 113.673 113.673 116.583 -2.910 RESID 15 (S): HA 4.648 4.648 4.613 0.035 RESID 15 (S): CA 55.644 55.644 56.864 -1.220 RESID 15 (S): CB 63.953 63.953 65.313 -1.360 RESID 15 (S): H 9.127 9.127 7.148 1.979 RESID 16 (T): N 113.579 113.579 114.730 -1.151 RESID 16 (T): HA 4.976 4.976 4.758 0.218 RESID 16 (T): CA 58.445 58.445 60.428 -1.983 RESID 16 (T): CB 70.534 70.534 70.216 0.318 RESID 16 (T): H 7.962 7.962 8.150 -0.188 RESID 17 (V): N 121.479 121.479 123.153 -1.674 RESID 17 (V): HA 4.320 4.320 4.522 -0.202 RESID 17 (V): CA 59.937 59.937 60.236 -0.299 RESID 17 (V): CB 35.404 35.404 35.328 0.076 RESID 17 (V): H 7.969 7.969 9.168 -1.199 RESID 18 (A): N 126.014 126.014 127.927 -1.913 RESID 18 (A): HA 4.175 4.175 4.325 -0.150 RESID 18 (A): CA 50.963 50.963 51.790 -0.827 RESID 18 (A): CB 18.922 18.922 19.437 -0.515 RESID 18 (A): H 7.756 7.756 8.246 -0.490 RESID 19 (K): N 119.741 119.741 121.770 -2.029 RESID 19 (K): HA 3.487 3.487 4.135 -0.648 RESID 19 (K): CA 57.772 57.772 57.376 0.396 RESID 19 (K): CB 31.602 31.602 32.057 -0.456 RESID 19 (K): H 7.892 7.892 8.327 -0.435 RESID 20 (G): N 116.709 116.709 114.083 2.626 RESID 20 (G): CA 43.763 43.763 45.240 -1.477 RESID 20 (G): H 8.615 8.615 8.710 -0.095 RESID 21 (L): N 123.004 123.004 124.341 -1.337 RESID 21 (L): HA 4.588 4.588 4.632 -0.044 RESID 21 (L): CA 53.365 53.365 54.513 -1.148 RESID 21 (L): CB 40.962 40.962 46.248 -5.286 RESID 21 (L): H 8.013 8.013 7.935 0.078 RESID 22 (Q): N 117.503 117.503 116.215 1.288 RESID 22 (Q): HA 5.128 5.128 5.096 0.032 RESID 22 (Q): CA 53.669 53.669 54.463 -0.794 RESID 22 (Q): CB 30.914 30.914 31.911 -0.997 RESID 22 (Q): H 8.223 8.223 8.174 0.049 RESID 23 (E): N 118.126 118.126 120.400 -2.274 RESID 23 (E): HA 4.563 4.563 4.781 -0.218 RESID 23 (E): CA 52.867 52.867 54.930 -2.063 RESID 23 (E): CB 32.874 32.874 33.972 -1.098 RESID 23 (E): H 8.188 8.188 8.629 -0.441 RESID 24 (N): N 125.841 125.841 121.954 3.887 RESID 24 (N): HA 4.778 4.778 5.258 -0.480 RESID 24 (N): CA 52.511 52.511 53.050 -0.539 RESID 24 (N): CB 39.746 39.746 40.282 -0.537 RESID 24 (N): H 9.390 9.390 8.676 0.714 RESID 25 (F): N 122.824 122.824 124.224 -1.400 RESID 25 (F): HA 4.651 4.651 4.960 -0.309 RESID 25 (F): CA 57.123 57.123 56.960 0.163 RESID 25 (F): CB 39.059 39.059 43.419 -4.360 RESID 25 (F): H 8.061 8.061 8.723 -0.662 RESID 26 (K): N 119.114 119.114 124.487 -5.373 RESID 26 (K): HA 5.244 5.244 4.357 0.887 RESID 26 (K): CA 52.976 52.976 55.190 -2.214 RESID 26 (K): CB 34.661 34.661 35.695 -1.034 RESID 26 (K): H 9.255 9.255 7.813 1.442 RESID 27 (A): N 125.583 125.583 127.120 -1.537 RESID 27 (A): HA 5.262 5.262 5.016 0.246 RESID 27 (A): CA 48.817 48.817 50.870 -2.053 RESID 27 (A): CB 21.160 21.160 22.084 -0.924 RESID 27 (A): H 9.120 9.120 8.320 0.800 RESID 28 (T): HA 4.837 4.837 4.629 0.208 RESID 28 (T): CA 60.566 60.566 61.541 -0.975 RESID 28 (T): CB 69.478 69.478 69.942 -0.464 RESID 28 (T): H 9.062 9.062 8.009 1.053 RESID 29 (G): N 115.789 115.789 113.963 1.826 RESID 29 (G): CA 44.316 44.316 44.121 0.195 RESID 29 (G): H 9.662 9.662 8.972 0.690 RESID 30 (I): N 123.084 123.084 125.069 -1.985 RESID 30 (I): HA 4.778 4.778 4.323 0.455 RESID 30 (I): CA 59.388 59.388 60.030 -0.642 RESID 30 (I): CB 36.883 36.883 40.783 -3.900 RESID 30 (I): H 7.914 7.914 8.866 -0.952 RESID 31 (F): N 125.209 125.209 122.439 2.770 RESID 31 (F): HA 5.370 5.370 5.319 0.051 RESID 31 (F): CA 56.487 56.487 55.684 0.802 RESID 31 (F): CB 41.153 41.153 42.028 -0.875 RESID 31 (F): H 8.316 8.316 7.802 0.514 RESID 32 (T): N 113.842 113.842 117.455 -3.613 RESID 32 (T): HA 4.404 4.404 4.216 0.188 RESID 32 (T): CA 64.157 64.157 65.775 -1.617 RESID 32 (T): CB 68.540 68.540 69.041 -0.501 RESID 32 (T): H 9.335 9.335 8.935 0.400 RESID 33 (D): N 118.799 118.799 120.075 -1.276 RESID 33 (D): HA 4.621 4.621 4.704 -0.083 RESID 33 (D): CA 51.963 51.963 53.019 -1.056 RESID 33 (D): CB 38.494 38.494 40.239 -1.745 RESID 33 (D): H 7.689 7.689 8.297 -0.608 RESID 34 (N): N 112.993 112.993 113.970 -0.977 RESID 34 (N): HA 4.348 4.348 4.354 -0.006 RESID 34 (N): CA 54.346 54.346 54.654 -0.308 RESID 34 (N): CB 36.490 36.490 36.575 -0.085 RESID 34 (N): H 8.370 8.370 8.011 0.359 RESID 35 (S): N 115.543 115.543 115.405 0.138 RESID 35 (S): HA 4.413 4.413 4.629 -0.216 RESID 35 (S): CA 57.882 57.882 57.488 0.394 RESID 35 (S): CB 63.770 63.770 64.192 -0.422 RESID 35 (S): H 7.990 7.990 7.997 -0.007 RESID 36 (N): N 116.051 116.051 124.676 -8.625 RESID 36 (N): CA 50.674 50.674 53.275 -2.601 RESID 36 (N): CB 41.799 41.799 39.962 1.837 RESID 36 (N): H 8.518 8.518 8.726 -0.208 RESID 37 (S): N 113.191 113.191 116.310 -3.119 RESID 37 (S): HA 4.715 4.715 4.803 -0.088 RESID 37 (S): CA 56.801 56.801 57.130 -0.329 RESID 37 (S): CB 64.872 64.872 65.802 -0.930 RESID 37 (S): H 8.667 8.667 8.724 -0.057 RESID 38 (D): N 123.961 123.961 120.874 3.087 RESID 38 (D): HA 4.987 4.987 4.892 0.095 RESID 38 (D): CA 54.201 54.201 53.148 1.053 RESID 38 (D): CB 39.929 39.929 41.105 -1.176 RESID 38 (D): H 8.848 8.848 8.467 0.381 RESID 39 (I): N 121.217 121.217 115.926 5.291 RESID 39 (I): HA 4.871 4.871 3.794 1.077 RESID 39 (I): CA 59.707 59.707 61.865 -2.158 RESID 39 (I): CB 37.086 37.086 34.933 2.153 RESID 39 (I): H 8.815 8.815 8.375 0.440 RESID 40 (T): N 122.868 122.868 115.624 7.244 RESID 40 (T): HA 4.288 4.288 4.123 0.165 RESID 40 (T): CB 68.527 68.527 68.804 -0.277 RESID 40 (T): H 8.679 8.679 8.316 0.363 RESID 41 (D): N 114.082 114.082 119.348 -5.266 RESID 41 (D): HA 3.698 3.698 4.822 -1.124 RESID 41 (D): CA 53.478 53.478 54.497 -1.019 RESID 41 (D): CB 38.718 38.718 40.707 -1.989 RESID 41 (D): H 8.539 8.539 8.477 0.062 RESID 42 (Q): N 117.086 117.086 116.338 0.748 RESID 42 (Q): HA 4.151 4.151 4.013 0.138 RESID 42 (Q): CA 55.536 55.536 55.835 -0.299 RESID 42 (Q): CB 30.216 30.216 27.036 3.180 RESID 42 (Q): H 7.718 7.718 7.567 0.151 RESID 43 (V): N 109.916 109.916 119.492 -9.576 RESID 43 (V): HA 4.089 4.089 3.889 0.200 RESID 43 (V): CA 58.840 58.840 63.758 -4.918 RESID 43 (V): CB 31.273 31.273 32.539 -1.266 RESID 43 (V): H 6.902 6.902 8.136 -1.234 RESID 44 (T): N 116.273 116.273 126.545 -10.272 RESID 44 (T): HA 4.315 4.315 4.371 -0.056 RESID 44 (T): CA 61.651 61.651 62.854 -1.203 RESID 44 (T): CB 68.890 68.890 68.777 0.113 RESID 44 (T): H 8.787 8.787 8.756 0.031 RESID 45 (W): N 132.098 132.098 123.916 8.182 RESID 45 (W): HA 5.245 5.245 4.826 0.419 RESID 45 (W): CA 55.387 55.387 55.109 0.278 RESID 45 (W): CB 30.077 30.077 30.815 -0.738 RESID 45 (W): H 10.351 10.351 7.971 2.380 RESID 46 (D): N 121.897 121.897 121.276 0.621 RESID 46 (D): HA 4.857 4.857 4.934 -0.077 RESID 46 (D): CA 52.797 52.797 53.439 -0.642 RESID 46 (D): CB 45.075 45.075 44.106 0.969 RESID 46 (D): H 9.471 9.471 8.313 1.158 RESID 47 (S): N 113.803 113.803 118.837 -5.034 RESID 47 (S): HA 5.043 5.043 5.393 -0.350 RESID 47 (S): CA 53.059 53.059 56.640 -3.581 RESID 47 (S): CB 64.880 64.880 66.653 -1.774 RESID 47 (S): H 8.502 8.502 8.443 0.059 RESID 48 (S): N 119.614 119.614 119.204 0.410 RESID 48 (S): HA 4.264 4.264 4.257 0.007 RESID 48 (S): CA 59.404 59.404 60.219 -0.816 RESID 48 (S): CB 62.026 62.026 63.592 -1.566 RESID 48 (S): H 8.517 8.517 8.579 -0.062 RESID 49 (N): N 118.259 118.259 116.299 1.960 RESID 49 (N): HA 4.898 4.898 4.558 0.340 RESID 49 (N): CA 52.841 52.841 54.266 -1.425 RESID 49 (N): CB 37.720 37.720 38.510 -0.790 RESID 49 (N): H 7.816 7.816 8.488 -0.672 RESID 50 (T): N 119.289 119.289 115.628 3.661 RESID 50 (T): HA 4.541 4.541 4.475 0.066 RESID 50 (T): CA 62.137 62.137 62.670 -0.533 RESID 50 (T): CB 67.100 67.100 69.977 -2.877 RESID 50 (T): H 9.049 9.049 8.359 0.690 RESID 51 (D): N 118.825 118.825 119.703 -0.878 RESID 51 (D): HA 4.586 4.586 4.686 -0.100 RESID 51 (D): CA 54.690 54.690 55.054 -0.364 RESID 51 (D): CB 39.658 39.658 42.009 -2.351 RESID 51 (D): H 8.251 8.251 8.287 -0.036 RESID 52 (I): N 118.411 118.411 119.435 -1.024 RESID 52 (I): HA 3.925 3.925 4.227 -0.302 RESID 52 (I): CA 61.681 61.681 61.745 -0.064 RESID 52 (I): CB 38.896 38.896 37.899 0.997 RESID 52 (I): H 7.169 7.169 7.823 -0.654 RESID 53 (L): N 120.128 120.128 122.597 -2.469 RESID 53 (L): HA 5.021 5.021 5.059 -0.038 RESID 53 (L): CA 53.281 53.281 53.718 -0.437 RESID 53 (L): CB 46.405 46.405 44.893 1.512 RESID 53 (L): H 7.876 7.876 7.706 0.170 RESID 54 (S): N 122.251 122.251 116.402 5.849 RESID 54 (S): HA 4.959 4.959 4.820 0.139 RESID 54 (S): CA 54.724 54.724 57.648 -2.924 RESID 54 (S): CB 64.417 64.417 66.927 -2.510 RESID 54 (S): H 8.650 8.650 8.494 0.156 RESID 55 (I): N 123.973 123.973 123.518 0.455 RESID 55 (I): HA 4.901 4.901 4.122 0.779 RESID 55 (I): CA 58.868 58.868 60.281 -1.413 RESID 55 (I): CB 41.418 41.418 39.850 1.568 RESID 55 (I): H 9.082 9.082 8.375 0.707 RESID 56 (S): N 119.539 119.539 123.079 -3.540 RESID 56 (S): HA 4.387 4.387 4.276 0.111 RESID 56 (S): CA 56.626 56.626 56.966 -0.340 RESID 56 (S): CB 63.106 63.106 64.161 -1.055 RESID 56 (S): H 7.905 7.905 8.455 -0.550 RESID 57 (N): N 124.209 124.209 124.554 -0.345 RESID 57 (N): HA 5.019 5.019 4.790 0.229 RESID 57 (N): CA 52.469 52.469 54.028 -1.559 RESID 57 (N): CB 40.090 40.090 39.317 0.773 RESID 57 (N): H 8.945 8.945 8.539 0.406 RESID 58 (A): N 124.300 124.300 122.830 1.470 RESID 58 (A): HA 4.133 4.133 4.376 -0.243 RESID 58 (A): CA 51.287 51.287 53.448 -2.161 RESID 58 (A): CB 18.354 18.354 18.207 0.147 RESID 58 (A): H 8.150 8.150 8.348 -0.198 RESID 59 (S): N 113.299 113.299 113.708 -0.409 RESID 59 (S): HA 4.698 4.698 4.232 0.466 RESID 59 (S): CA 60.003 60.003 60.696 -0.693 RESID 59 (S): CB 62.574 62.574 63.411 -0.837 RESID 59 (S): H 8.377 8.377 8.269 0.108 RESID 60 (D): N 116.275 116.275 117.140 -0.865 RESID 60 (D): HA 4.662 4.662 4.818 -0.156 RESID 60 (D): CA 52.759 52.759 54.480 -1.721 RESID 60 (D): CB 39.712 39.712 41.414 -1.702 RESID 60 (D): H 8.311 8.311 7.729 0.582 RESID 61 (S): N 112.649 112.649 113.144 -0.495 RESID 61 (S): HA 4.630 4.630 4.091 0.539 RESID 61 (S): CA 56.180 56.180 61.182 -5.002 RESID 61 (S): CB 61.843 61.843 61.763 0.080 RESID 61 (S): H 7.588 7.588 8.486 -0.898 RESID 62 (H): N 119.790 119.790 125.857 -6.067 RESID 62 (H): HA 4.047 4.047 4.352 -0.305 RESID 62 (H): CA 56.919 56.919 57.795 -0.876 RESID 62 (H): CB 27.524 27.524 30.492 -2.968 RESID 62 (H): H 8.030 8.030 8.112 -0.082 RESID 63 (G): N 113.301 113.301 110.510 2.791 RESID 63 (G): CA 43.653 43.653 44.357 -0.704 RESID 63 (G): H 8.733 8.733 7.945 0.788 RESID 64 (L): N 120.664 120.664 124.244 -3.580 RESID 64 (L): HA 4.386 4.386 5.079 -0.693 RESID 64 (L): CA 54.893 54.893 54.425 0.468 RESID 64 (L): CB 41.463 41.463 45.998 -4.535 RESID 64 (L): H 7.679 7.679 7.791 -0.112 RESID 65 (A): N 108.347 108.347 123.789 -15.442 RESID 65 (A): HA 5.402 5.402 4.570 0.832 RESID 65 (A): CA 49.267 49.267 50.467 -1.200 RESID 65 (A): CB 21.555 21.555 21.625 -0.070 RESID 65 (A): H 9.874 9.874 8.841 1.033 RESID 66 (S): N 115.951 115.951 118.778 -2.827 RESID 66 (S): HA 4.909 4.909 5.077 -0.168 RESID 66 (S): CA 56.645 56.645 57.050 -0.405 RESID 66 (S): CB 63.823 63.823 65.044 -1.221 RESID 66 (S): H 8.938 8.938 8.523 0.415 RESID 67 (T): N 113.595 113.595 121.516 -7.921 RESID 67 (T): HA 4.649 4.649 4.663 -0.014 RESID 67 (T): CA 59.216 59.216 60.727 -1.511 RESID 67 (T): CB 69.006 69.006 70.434 -1.428 RESID 67 (T): H 8.258 8.258 8.284 -0.026 RESID 68 (L): N 124.152 124.152 127.095 -2.943 RESID 68 (L): HA 4.356 4.356 4.585 -0.229 RESID 68 (L): CA 55.112 55.112 54.320 0.792 RESID 68 (L): CB 42.915 42.915 42.032 0.883 RESID 68 (L): H 8.616 8.616 8.592 0.024 RESID 69 (N): N 115.821 115.821 117.713 -1.892 RESID 69 (N): HA 4.644 4.644 4.960 -0.316 RESID 69 (N): CA 51.456 51.456 52.018 -0.562 RESID 69 (N): CB 42.306 42.306 40.691 1.615 RESID 69 (N): H 7.965 7.965 7.594 0.371 RESID 70 (Q): N 114.564 114.564 118.255 -3.691 RESID 70 (Q): HA 3.925 3.925 4.592 -0.667 RESID 70 (Q): CA 55.237 55.237 55.117 0.120 RESID 70 (Q): CB 29.006 29.006 28.803 0.203 RESID 70 (Q): H 8.287 8.287 8.651 -0.364 RESID 71 (G): N 108.006 108.006 108.570 -0.564 RESID 71 (G): CA 43.686 43.686 44.734 -1.048 RESID 71 (G): H 8.520 8.520 7.755 0.765 RESID 72 (N): N 117.784 117.784 118.144 -0.360 RESID 72 (N): HA 5.473 5.473 5.156 0.317 RESID 72 (N): CA 51.691 51.691 52.685 -0.994 RESID 72 (N): CB 39.896 39.896 40.136 -0.240 RESID 72 (N): H 8.420 8.420 8.430 -0.010 RESID 73 (V): N 115.849 115.849 116.374 -0.525 RESID 73 (V): HA 4.531 4.531 4.531 -0.000 RESID 73 (V): CA 58.975 58.975 59.254 -0.279 RESID 73 (V): CB 35.179 35.179 35.013 0.166 RESID 73 (V): H 8.990 8.990 8.707 0.283 RESID 74 (K): N 123.196 123.196 124.714 -1.518 RESID 74 (K): HA 5.156 5.156 4.753 0.403 RESID 74 (K): CA 53.881 53.881 54.651 -0.770 RESID 74 (K): CB 33.597 33.597 34.752 -1.155 RESID 74 (K): H 8.716 8.716 8.532 0.184 RESID 75 (V): N 129.522 129.522 128.398 1.124 RESID 75 (V): HA 4.542 4.542 4.513 0.028 RESID 75 (V): CA 60.816 60.816 62.188 -1.372 RESID 75 (V): CB 32.483 32.483 31.898 0.585 RESID 75 (V): H 8.975 8.975 8.400 0.575 RESID 76 (T): N 120.548 120.548 122.554 -2.006 RESID 76 (T): HA 5.066 5.066 4.770 0.296 RESID 76 (T): CA 59.783 59.783 60.482 -0.699 RESID 76 (T): CB 70.733 70.733 70.834 -0.101 RESID 76 (T): H 8.650 8.650 8.993 -0.343 RESID 77 (A): N 126.454 126.454 127.501 -1.047 RESID 77 (A): HA 4.380 4.380 5.321 -0.941 RESID 77 (A): CA 48.430 48.430 50.251 -1.821 RESID 77 (A): CB 20.544 20.544 22.833 -2.289 RESID 77 (A): H 8.674 8.674 8.027 0.647 RESID 78 (S): N 113.568 113.568 114.461 -0.893 RESID 78 (S): HA 5.376 5.376 4.897 0.479 RESID 78 (S): CA 56.077 56.077 57.449 -1.372 RESID 78 (S): CB 65.730 65.730 65.993 -0.263 RESID 78 (S): H 8.117 8.117 8.643 -0.526 RESID 79 (I): N 121.071 121.071 123.741 -2.670 RESID 79 (I): HA 4.141 4.141 4.495 -0.354 RESID 79 (I): CA 61.124 61.124 59.536 1.588 RESID 79 (I): CB 38.809 38.809 41.999 -3.190 RESID 79 (I): H 8.446 8.446 7.905 0.541 RESID 80 (G): N 117.157 117.157 110.829 6.328 RESID 80 (G): CA 46.006 46.006 47.112 -1.106 RESID 80 (G): H 8.899 8.899 8.645 0.254 RESID 81 (G): N 110.715 110.715 109.990 0.725 RESID 81 (G): CA 44.378 44.378 45.087 -0.709 RESID 81 (G): H 8.742 8.742 7.935 0.807 RESID 82 (I): N 124.113 124.113 118.715 5.398 RESID 82 (I): HA 4.200 4.200 4.294 -0.094 RESID 82 (I): CA 59.033 59.033 60.106 -1.073 RESID 82 (I): CB 36.777 36.777 40.671 -3.894 RESID 82 (I): H 8.188 8.188 7.723 0.465 RESID 83 (Q): N 122.455 122.455 123.716 -1.261 RESID 83 (Q): HA 5.395 5.395 5.011 0.384 RESID 83 (Q): CA 53.020 53.020 54.418 -1.398 RESID 83 (Q): CB 32.515 32.515 31.887 0.628 RESID 83 (Q): H 8.423 8.423 8.442 -0.019 RESID 84 (G): N 111.437 111.437 107.877 3.560 RESID 84 (G): H 8.931 8.931 8.049 0.882 RESID 85 (S): N 113.878 113.878 113.615 0.263 RESID 85 (S): HA 5.841 5.841 5.370 0.471 RESID 85 (S): CA 56.264 56.264 57.136 -0.872 RESID 85 (S): CB 66.946 66.946 66.671 0.275 RESID 85 (S): H 8.710 8.710 8.344 0.366 RESID 86 (T): N 115.389 115.389 114.623 0.766 RESID 86 (T): HA 4.772 4.772 4.561 0.211 RESID 86 (T): CA 60.313 60.313 61.333 -1.020 RESID 86 (T): CB 69.852 69.852 71.473 -1.621 RESID 86 (T): H 8.854 8.854 8.580 0.274 RESID 87 (D): N 124.623 124.623 122.155 2.468 RESID 87 (D): HA 5.436 5.436 4.951 0.485 RESID 87 (D): CA 53.796 53.796 53.305 0.491 RESID 87 (D): CB 42.010 42.010 42.750 -0.740 RESID 87 (D): H 7.953 7.953 8.426 -0.473 RESID 88 (F): N 123.574 123.574 124.780 -1.206 RESID 88 (F): HA 4.931 4.931 5.611 -0.680 RESID 88 (F): CA 56.968 56.968 56.390 0.578 RESID 88 (F): CB 42.884 42.884 44.053 -1.169 RESID 88 (F): H 9.094 9.094 9.171 -0.077 RESID 89 (K): N 126.965 126.965 124.038 2.927 RESID 89 (K): HA 5.038 5.038 4.787 0.251 RESID 89 (K): CA 53.889 53.889 54.738 -0.849 RESID 89 (K): CB 34.669 34.669 35.312 -0.643 RESID 89 (K): H 7.269 7.269 8.444 -1.175 RESID 90 (V): N 126.148 126.148 128.848 -2.700 RESID 90 (V): HA 5.011 5.011 5.418 -0.407 RESID 90 (V): CA 59.547 59.547 58.876 0.671 RESID 90 (V): CB 30.948 30.948 34.694 -3.747 RESID 90 (V): H 9.086 9.086 8.709 0.377 RESID 91 (T): N 120.505 120.505 122.176 -1.671 RESID 91 (T): HA 4.568 4.568 4.671 -0.103 RESID 91 (T): CA 59.348 59.348 60.448 -1.100 RESID 91 (T): CB 68.970 68.970 70.793 -1.823 RESID 91 (T): H 8.757 8.757 7.983 0.774 N HA C CA CB H RESID 3 (A): 1.140 -0.037 ----- -0.104 -1.671 0.670 RESID 4 (A): 0.667 -0.136 ----- -0.671 -1.368 -0.095 RESID 5 (L): 3.256 -1.102 ----- -1.669 -0.799 -0.127 RESID 6 (V): 3.788 -0.255 ----- -0.027 -1.319 0.689 RESID 7 (S): -1.017 -0.209 ----- -1.912 -1.194 0.075 RESID 8 (I): -1.222 -0.210 ----- -1.389 -0.554 0.144 RESID 9 (S): -1.966 0.030 ----- -2.153 1.173 0.815 RESID 10 (V): 5.063 0.337 ----- 1.276 -0.161 0.536 RESID 11 (S): -0.605 ----- ----- ----- 1.372 0.611 RESID 12 (P): ----- -0.039 ----- -1.819 1.671 ----- RESID 13 (T): -1.465 0.266 ----- -1.616 -0.726 0.126 RESID 14 (N): -0.351 -0.047 ----- 1.128 -1.066 -0.007 RESID 15 (S): -2.910 0.035 ----- -1.220 -1.360 1.979 RESID 16 (T): -1.151 0.218 ----- -1.983 0.318 -0.188 RESID 17 (V): -1.674 -0.202 ----- -0.299 0.076 -1.199 RESID 18 (A): -1.913 -0.150 ----- -0.827 -0.515 -0.490 RESID 19 (K): -2.029 -0.648 ----- 0.396 -0.456 -0.435 RESID 20 (G): 2.626 ----- ----- -1.477 ----- -0.095 RESID 21 (L): -1.337 -0.044 ----- -1.148 -5.286 0.078 RESID 22 (Q): 1.288 0.032 ----- -0.794 -0.997 0.049 RESID 23 (E): -2.274 -0.218 ----- -2.063 -1.098 -0.441 RESID 24 (N): 3.887 -0.480 ----- -0.539 -0.537 0.714 RESID 25 (F): -1.400 -0.309 ----- 0.163 -4.360 -0.662 RESID 26 (K): -5.373 0.887 ----- -2.214 -1.034 1.442 RESID 27 (A): -1.537 0.246 ----- -2.053 -0.924 0.800 RESID 28 (T): ----- 0.208 ----- -0.975 -0.464 1.053 RESID 29 (G): 1.826 ----- ----- 0.195 ----- 0.690 RESID 30 (I): -1.985 0.455 ----- -0.642 -3.900 -0.952 RESID 31 (F): 2.770 0.051 ----- 0.802 -0.875 0.514 RESID 32 (T): -3.613 0.188 ----- -1.617 -0.501 0.400 RESID 33 (D): -1.276 -0.083 ----- -1.056 -1.745 -0.608 RESID 34 (N): -0.977 -0.006 ----- -0.308 -0.085 0.359 RESID 35 (S): 0.138 -0.216 ----- 0.394 -0.422 -0.007 RESID 36 (N): -8.625 ----- ----- -2.601 1.837 -0.208 RESID 37 (S): -3.119 -0.088 ----- -0.329 -0.930 -0.057 RESID 38 (D): 3.087 0.095 ----- 1.053 -1.176 0.381 RESID 39 (I): 5.291 1.077 ----- -2.158 2.153 0.440 RESID 40 (T): 7.244 0.165 ----- ----- -0.277 0.363 RESID 41 (D): -5.266 -1.124 ----- -1.019 -1.989 0.062 RESID 42 (Q): 0.748 0.138 ----- -0.299 3.180 0.151 RESID 43 (V): -9.576 0.200 ----- -4.918 -1.266 -1.234 RESID 44 (T): -10.272 -0.056 ----- -1.203 0.113 0.031 RESID 45 (W): 8.182 0.419 ----- 0.278 -0.738 2.380 RESID 46 (D): 0.621 -0.077 ----- -0.642 0.969 1.158 RESID 47 (S): -5.034 -0.350 ----- -3.581 -1.774 0.059 RESID 48 (S): 0.410 0.007 ----- -0.816 -1.566 -0.062 RESID 49 (N): 1.960 0.340 ----- -1.425 -0.790 -0.672 RESID 50 (T): 3.661 0.066 ----- -0.533 -2.877 0.690 RESID 51 (D): -0.878 -0.100 ----- -0.364 -2.351 -0.036 RESID 52 (I): -1.024 -0.302 ----- -0.064 0.997 -0.654 RESID 53 (L): -2.469 -0.038 ----- -0.437 1.512 0.170 RESID 54 (S): 5.849 0.139 ----- -2.924 -2.510 0.156 RESID 55 (I): 0.455 0.779 ----- -1.413 1.568 0.707 RESID 56 (S): -3.540 0.111 ----- -0.340 -1.055 -0.550 RESID 57 (N): -0.345 0.229 ----- -1.559 0.773 0.406 RESID 58 (A): 1.470 -0.243 ----- -2.161 0.147 -0.198 RESID 59 (S): -0.409 0.466 ----- -0.693 -0.837 0.108 RESID 60 (D): -0.865 -0.156 ----- -1.721 -1.702 0.582 RESID 61 (S): -0.495 0.539 ----- -5.002 0.080 -0.898 RESID 62 (H): -6.067 -0.305 ----- -0.876 -2.968 -0.082 RESID 63 (G): 2.791 ----- ----- -0.704 ----- 0.788 RESID 64 (L): -3.580 -0.693 ----- 0.468 -4.535 -0.112 RESID 65 (A): -15.442 0.832 ----- -1.200 -0.070 1.033 RESID 66 (S): -2.827 -0.168 ----- -0.405 -1.221 0.415 RESID 67 (T): -7.921 -0.014 ----- -1.511 -1.428 -0.026 RESID 68 (L): -2.943 -0.229 ----- 0.792 0.883 0.024 RESID 69 (N): -1.892 -0.316 ----- -0.562 1.615 0.371 RESID 70 (Q): -3.691 -0.667 ----- 0.120 0.203 -0.364 RESID 71 (G): -0.564 ----- ----- -1.048 ----- 0.765 RESID 72 (N): -0.360 0.317 ----- -0.994 -0.240 -0.010 RESID 73 (V): -0.525 -0.000 ----- -0.279 0.166 0.283 RESID 74 (K): -1.518 0.403 ----- -0.770 -1.155 0.184 RESID 75 (V): 1.124 0.028 ----- -1.372 0.585 0.575 RESID 76 (T): -2.006 0.296 ----- -0.699 -0.101 -0.343 RESID 77 (A): -1.047 -0.941 ----- -1.821 -2.289 0.647 RESID 78 (S): -0.893 0.479 ----- -1.372 -0.263 -0.526 RESID 79 (I): -2.670 -0.354 ----- 1.588 -3.190 0.541 RESID 80 (G): 6.328 ----- ----- -1.106 ----- 0.254 RESID 81 (G): 0.725 ----- ----- -0.709 ----- 0.807 RESID 82 (I): 5.398 -0.094 ----- -1.073 -3.894 0.465 RESID 83 (Q): -1.261 0.384 ----- -1.398 0.628 -0.019 RESID 84 (G): 3.560 ----- ----- ----- ----- 0.882 RESID 85 (S): 0.263 0.471 ----- -0.872 0.275 0.366 RESID 86 (T): 0.766 0.211 ----- -1.020 -1.621 0.274 RESID 87 (D): 2.468 0.485 ----- 0.491 -0.740 -0.473 RESID 88 (F): -1.206 -0.680 ----- 0.578 -1.169 -0.077 RESID 89 (K): 2.927 0.251 ----- -0.849 -0.643 -1.175 RESID 90 (V): -2.700 -0.407 ----- 0.671 -3.747 0.377 RESID 91 (T): -1.671 -0.103 ----- -1.100 -1.823 0.774 DATA CS_STAT_INFO N RMS: 3.813 ppm Count: 87 Average Difference: 0.655 +/- 3.778 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 94 Average Difference: 0.028 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 87 Average Difference: 0.917 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 83 Average Difference: 0.798 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 88 Average Difference: -0.186 +/- 0.622 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.277 4.277 4.602 -0.325 RESID 2 (P): CA 61.221 61.221 62.821 -1.600 RESID 2 (P): CB 31.416 31.416 32.561 -1.145 RESID 3 (A): N 123.804 123.804 124.502 -0.698 RESID 3 (A): HA 4.206 4.206 4.696 -0.490 RESID 3 (A): CA 51.395 51.395 51.269 0.126 RESID 3 (A): CB 18.840 18.840 20.895 -2.055 RESID 3 (A): H 8.647 8.647 8.215 0.432 RESID 4 (A): N 124.058 124.058 124.999 -0.941 RESID 4 (A): HA 4.709 4.709 4.806 -0.097 RESID 4 (A): CA 50.022 50.022 50.804 -0.782 RESID 4 (A): CB 19.897 19.897 21.008 -1.111 RESID 4 (A): H 8.239 8.239 8.437 -0.198 RESID 5 (L): N 124.018 124.018 122.388 1.630 RESID 5 (L): HA 3.372 3.372 3.976 -0.604 RESID 5 (L): CA 55.008 55.008 56.377 -1.369 RESID 5 (L): CB 41.242 41.242 41.739 -0.497 RESID 5 (L): H 8.560 8.560 8.753 -0.193 RESID 6 (V): N 123.357 123.357 122.131 1.226 RESID 6 (V): HA 4.097 4.097 4.181 -0.084 RESID 6 (V): CA 62.340 62.340 62.931 -0.591 RESID 6 (V): CB 32.948 32.948 33.810 -0.862 RESID 6 (V): H 9.119 9.119 8.311 0.808 RESID 7 (S): N 112.137 112.137 113.512 -1.375 RESID 7 (S): HA 4.445 4.445 4.803 -0.358 RESID 7 (S): CA 56.349 56.349 57.715 -1.366 RESID 7 (S): CB 64.361 64.361 66.433 -2.072 RESID 7 (S): H 7.680 7.680 7.572 0.108 RESID 8 (I): N 118.674 118.674 115.360 3.314 RESID 8 (I): HA 4.673 4.673 5.209 -0.536 RESID 8 (I): CA 59.146 59.146 59.526 -0.380 RESID 8 (I): CB 41.674 41.674 42.603 -0.929 RESID 8 (I): H 8.354 8.354 8.199 0.155 RESID 9 (S): N 121.319 121.319 120.490 0.829 RESID 9 (S): HA 4.863 4.863 4.934 -0.071 RESID 9 (S): CA 55.381 55.381 57.700 -2.319 RESID 9 (S): CB 64.243 64.243 63.407 0.836 RESID 9 (S): H 9.028 9.028 8.818 0.210 RESID 10 (V): N 127.509 127.509 120.431 7.078 RESID 10 (V): HA 5.050 5.050 4.948 0.102 RESID 10 (V): CA 60.912 60.912 59.776 1.136 RESID 10 (V): CB 33.387 33.387 34.442 -1.055 RESID 10 (V): H 8.911 8.911 8.600 0.311 RESID 11 (S): N 121.860 121.860 120.830 1.030 RESID 11 (S): CB 64.373 64.373 62.104 2.269 RESID 11 (S): H 9.206 9.206 8.524 0.682 RESID 12 (P): HA 4.704 4.704 4.318 0.386 RESID 12 (P): CA 60.899 60.899 62.824 -1.925 RESID 12 (P): CB 34.089 34.089 32.337 1.752 RESID 13 (T): N 116.137 116.137 118.576 -2.439 RESID 13 (T): HA 4.770 4.770 4.382 0.388 RESID 13 (T): CA 60.153 60.153 61.628 -1.475 RESID 13 (T): CB 69.426 69.426 70.385 -0.959 RESID 13 (T): H 8.679 8.679 8.414 0.265 RESID 14 (N): N 124.457 124.457 125.140 -0.683 RESID 14 (N): HA 4.695 4.695 4.866 -0.171 RESID 14 (N): CA 53.128 53.128 51.591 1.537 RESID 14 (N): CB 36.593 36.593 37.987 -1.394 RESID 14 (N): H 8.710 8.710 8.616 0.094 RESID 15 (S): N 113.673 113.673 116.288 -2.615 RESID 15 (S): HA 4.648 4.648 4.556 0.092 RESID 15 (S): CA 55.644 55.644 57.307 -1.663 RESID 15 (S): CB 63.953 63.953 65.602 -1.649 RESID 15 (S): H 9.127 9.127 7.314 1.813 RESID 16 (T): N 113.579 113.579 115.728 -2.149 RESID 16 (T): HA 4.976 4.976 4.843 0.133 RESID 16 (T): CA 58.445 58.445 60.279 -1.835 RESID 16 (T): CB 70.534 70.534 70.131 0.403 RESID 16 (T): H 7.962 7.962 8.178 -0.216 RESID 17 (V): N 121.479 121.479 120.423 1.056 RESID 17 (V): HA 4.320 4.320 4.634 -0.314 RESID 17 (V): CA 59.937 59.937 59.167 0.770 RESID 17 (V): CB 35.404 35.404 35.125 0.279 RESID 17 (V): H 7.969 7.969 8.769 -0.800 RESID 18 (A): N 126.014 126.014 125.012 1.002 RESID 18 (A): HA 4.175 4.175 4.305 -0.130 RESID 18 (A): CA 50.963 50.963 52.126 -1.163 RESID 18 (A): CB 18.922 18.922 19.381 -0.459 RESID 18 (A): H 7.756 7.756 8.372 -0.616 RESID 19 (K): N 119.741 119.741 121.043 -1.302 RESID 19 (K): HA 3.487 3.487 4.070 -0.583 RESID 19 (K): CA 57.772 57.772 57.630 0.142 RESID 19 (K): CB 31.602 31.602 32.477 -0.875 RESID 19 (K): H 7.892 7.892 8.152 -0.260 RESID 20 (G): N 116.709 116.709 114.821 1.888 RESID 20 (G): CA 43.763 43.763 45.447 -1.684 RESID 20 (G): H 8.615 8.615 8.761 -0.146 RESID 21 (L): N 123.004 123.004 119.890 3.114 RESID 21 (L): HA 4.588 4.588 4.864 -0.276 RESID 21 (L): CA 53.365 53.365 53.559 -0.194 RESID 21 (L): CB 40.962 40.962 44.290 -3.328 RESID 21 (L): H 8.013 8.013 7.915 0.098 RESID 22 (Q): N 117.503 117.503 116.010 1.493 RESID 22 (Q): HA 5.128 5.128 5.222 -0.094 RESID 22 (Q): CA 53.669 53.669 54.523 -0.854 RESID 22 (Q): CB 30.914 30.914 32.231 -1.317 RESID 22 (Q): H 8.223 8.223 8.149 0.074 RESID 23 (E): N 118.126 118.126 120.951 -2.825 RESID 23 (E): HA 4.563 4.563 4.716 -0.153 RESID 23 (E): CA 52.867 52.867 55.139 -2.272 RESID 23 (E): CB 32.874 32.874 34.239 -1.365 RESID 23 (E): H 8.188 8.188 8.595 -0.407 RESID 24 (N): N 125.841 125.841 120.457 5.384 RESID 24 (N): HA 4.778 4.778 5.079 -0.301 RESID 24 (N): CA 52.511 52.511 53.275 -0.764 RESID 24 (N): CB 39.746 39.746 40.113 -0.367 RESID 24 (N): H 9.390 9.390 8.620 0.770 RESID 25 (F): N 122.824 122.824 122.303 0.521 RESID 25 (F): HA 4.651 4.651 4.617 0.034 RESID 25 (F): CA 57.123 57.123 56.487 0.636 RESID 25 (F): CB 39.059 39.059 42.733 -3.674 RESID 25 (F): H 8.061 8.061 8.672 -0.611 RESID 26 (K): N 119.114 119.114 120.858 -1.744 RESID 26 (K): HA 5.244 5.244 4.864 0.380 RESID 26 (K): CA 52.976 52.976 55.890 -2.914 RESID 26 (K): CB 34.661 34.661 36.665 -2.004 RESID 26 (K): H 9.255 9.255 8.463 0.792 RESID 27 (A): N 125.583 125.583 127.144 -1.561 RESID 27 (A): HA 5.262 5.262 5.602 -0.340 RESID 27 (A): CA 48.817 48.817 51.041 -2.224 RESID 27 (A): CB 21.160 21.160 22.611 -1.451 RESID 27 (A): H 9.120 9.120 9.000 0.120 RESID 28 (T): HA 4.837 4.837 4.893 -0.056 RESID 28 (T): CA 60.566 60.566 61.369 -0.803 RESID 28 (T): CB 69.478 69.478 70.545 -1.067 RESID 28 (T): H 9.062 9.062 8.514 0.548 RESID 29 (G): N 115.789 115.789 113.584 2.205 RESID 29 (G): CA 44.316 44.316 43.831 0.485 RESID 29 (G): H 9.662 9.662 9.218 0.444 RESID 30 (I): N 123.084 123.084 122.859 0.225 RESID 30 (I): HA 4.778 4.778 4.510 0.268 RESID 30 (I): CA 59.388 59.388 60.220 -0.832 RESID 30 (I): CB 36.883 36.883 41.168 -4.285 RESID 30 (I): H 7.914 7.914 8.609 -0.695 RESID 31 (F): N 125.209 125.209 123.427 1.782 RESID 31 (F): HA 5.370 5.370 5.228 0.142 RESID 31 (F): CA 56.487 56.487 56.808 -0.321 RESID 31 (F): CB 41.153 41.153 42.791 -1.638 RESID 31 (F): H 8.316 8.316 8.290 0.026 RESID 32 (T): N 113.842 113.842 117.450 -3.608 RESID 32 (T): HA 4.404 4.404 4.212 0.192 RESID 32 (T): CA 64.157 64.157 65.689 -1.532 RESID 32 (T): CB 68.540 68.540 69.033 -0.493 RESID 32 (T): H 9.335 9.335 8.996 0.339 RESID 33 (D): N 118.799 118.799 120.012 -1.213 RESID 33 (D): HA 4.621 4.621 4.653 -0.032 RESID 33 (D): CA 51.963 51.963 53.264 -1.301 RESID 33 (D): CB 38.494 38.494 40.185 -1.692 RESID 33 (D): H 7.689 7.689 8.353 -0.664 RESID 34 (N): N 112.993 112.993 114.116 -1.123 RESID 34 (N): HA 4.348 4.348 4.367 -0.019 RESID 34 (N): CA 54.346 54.346 54.729 -0.383 RESID 34 (N): CB 36.490 36.490 36.612 -0.122 RESID 34 (N): H 8.370 8.370 8.052 0.318 RESID 35 (S): N 115.543 115.543 115.225 0.318 RESID 35 (S): HA 4.413 4.413 4.635 -0.222 RESID 35 (S): CA 57.882 57.882 57.588 0.294 RESID 35 (S): CB 63.770 63.770 64.043 -0.273 RESID 35 (S): H 7.990 7.990 8.012 -0.022 RESID 36 (N): N 116.051 116.051 123.660 -7.609 RESID 36 (N): CA 50.674 50.674 52.746 -2.072 RESID 36 (N): CB 41.799 41.799 39.894 1.905 RESID 36 (N): H 8.518 8.518 8.533 -0.015 RESID 37 (S): N 113.191 113.191 116.260 -3.069 RESID 37 (S): HA 4.715 4.715 4.763 -0.048 RESID 37 (S): CA 56.801 56.801 57.594 -0.793 RESID 37 (S): CB 64.872 64.872 66.099 -1.227 RESID 37 (S): H 8.667 8.667 8.832 -0.165 RESID 38 (D): N 123.961 123.961 121.792 2.169 RESID 38 (D): HA 4.987 4.987 4.757 0.230 RESID 38 (D): CA 54.201 54.201 53.840 0.360 RESID 38 (D): CB 39.929 39.929 41.283 -1.354 RESID 38 (D): H 8.848 8.848 8.576 0.272 RESID 39 (I): N 121.217 121.217 120.070 1.147 RESID 39 (I): HA 4.871 4.871 3.762 1.109 RESID 39 (I): CA 59.707 59.707 62.162 -2.455 RESID 39 (I): CB 37.086 37.086 35.848 1.238 RESID 39 (I): H 8.815 8.815 8.727 0.088 RESID 40 (T): N 122.868 122.868 116.444 6.424 RESID 40 (T): HA 4.288 4.288 4.048 0.240 RESID 40 (T): CB 68.527 68.527 69.077 -0.550 RESID 40 (T): H 8.679 8.679 8.227 0.452 RESID 41 (D): N 114.082 114.082 118.658 -4.576 RESID 41 (D): HA 3.698 3.698 4.693 -0.995 RESID 41 (D): CA 53.478 53.478 54.167 -0.689 RESID 41 (D): CB 38.718 38.718 40.720 -2.002 RESID 41 (D): H 8.539 8.539 8.506 0.033 RESID 42 (Q): N 117.086 117.086 117.263 -0.177 RESID 42 (Q): HA 4.151 4.151 3.994 0.157 RESID 42 (Q): CA 55.536 55.536 55.640 -0.104 RESID 42 (Q): CB 30.216 30.216 26.629 3.587 RESID 42 (Q): H 7.718 7.718 7.783 -0.065 RESID 43 (V): N 109.916 109.916 120.668 -10.752 RESID 43 (V): HA 4.089 4.089 3.895 0.194 RESID 43 (V): CA 58.840 58.840 63.251 -4.411 RESID 43 (V): CB 31.273 31.273 31.514 -0.241 RESID 43 (V): H 6.902 6.902 8.048 -1.146 RESID 44 (T): N 116.273 116.273 126.222 -9.949 RESID 44 (T): HA 4.315 4.315 4.083 0.232 RESID 44 (T): CA 61.651 61.651 61.716 -0.065 RESID 44 (T): CB 68.890 68.890 69.328 -0.438 RESID 44 (T): H 8.787 8.787 7.733 1.054 RESID 45 (W): N 132.098 132.098 125.969 6.129 RESID 45 (W): HA 5.245 5.245 5.350 -0.105 RESID 45 (W): CA 55.387 55.387 54.242 1.145 RESID 45 (W): CB 30.077 30.077 31.078 -1.001 RESID 45 (W): H 10.351 10.351 7.847 2.504 RESID 46 (D): N 121.897 121.897 124.059 -2.162 RESID 46 (D): HA 4.857 4.857 5.072 -0.215 RESID 46 (D): CA 52.797 52.797 53.259 -0.462 RESID 46 (D): CB 45.075 45.075 44.740 0.335 RESID 46 (D): H 9.471 9.471 8.856 0.615 RESID 47 (S): N 113.803 113.803 118.219 -4.416 RESID 47 (S): HA 5.043 5.043 5.145 -0.102 RESID 47 (S): CA 53.059 53.059 56.842 -3.783 RESID 47 (S): CB 64.880 64.880 65.602 -0.722 RESID 47 (S): H 8.502 8.502 8.441 0.061 RESID 48 (S): N 119.614 119.614 118.580 1.034 RESID 48 (S): HA 4.264 4.264 4.307 -0.043 RESID 48 (S): CA 59.404 59.404 59.871 -0.467 RESID 48 (S): CB 62.026 62.026 63.612 -1.586 RESID 48 (S): H 8.517 8.517 8.646 -0.129 RESID 49 (N): N 118.259 118.259 115.395 2.864 RESID 49 (N): HA 4.898 4.898 4.541 0.357 RESID 49 (N): CA 52.841 52.841 54.359 -1.518 RESID 49 (N): CB 37.720 37.720 38.639 -0.919 RESID 49 (N): H 7.816 7.816 7.777 0.039 RESID 50 (T): N 119.289 119.289 111.757 7.532 RESID 50 (T): HA 4.541 4.541 4.490 0.051 RESID 50 (T): CA 62.137 62.137 63.413 -1.276 RESID 50 (T): CB 67.100 67.100 69.994 -2.894 RESID 50 (T): H 9.049 9.049 8.433 0.616 RESID 51 (D): N 118.825 118.825 120.220 -1.395 RESID 51 (D): HA 4.586 4.586 4.729 -0.143 RESID 51 (D): CA 54.690 54.690 54.685 0.005 RESID 51 (D): CB 39.658 39.658 43.941 -4.283 RESID 51 (D): H 8.251 8.251 7.915 0.336 RESID 52 (I): N 118.411 118.411 120.174 -1.763 RESID 52 (I): HA 3.925 3.925 4.270 -0.345 RESID 52 (I): CA 61.681 61.681 61.456 0.225 RESID 52 (I): CB 38.896 38.896 40.725 -1.829 RESID 52 (I): H 7.169 7.169 7.691 -0.522 RESID 53 (L): N 120.128 120.128 128.284 -8.156 RESID 53 (L): HA 5.021 5.021 4.928 0.093 RESID 53 (L): CA 53.281 53.281 54.045 -0.764 RESID 53 (L): CB 46.405 46.405 45.740 0.665 RESID 53 (L): H 7.876 7.876 8.162 -0.286 RESID 54 (S): N 122.251 122.251 120.232 2.019 RESID 54 (S): HA 4.959 4.959 4.867 0.092 RESID 54 (S): CA 54.724 54.724 57.272 -2.548 RESID 54 (S): CB 64.417 64.417 66.377 -1.960 RESID 54 (S): H 8.650 8.650 8.670 -0.020 RESID 55 (I): N 123.973 123.973 124.632 -0.659 RESID 55 (I): HA 4.901 4.901 4.447 0.454 RESID 55 (I): CA 58.868 58.868 60.021 -1.153 RESID 55 (I): CB 41.418 41.418 40.907 0.511 RESID 55 (I): H 9.082 9.082 8.549 0.533 RESID 56 (S): N 119.539 119.539 125.315 -5.776 RESID 56 (S): HA 4.387 4.387 4.853 -0.466 RESID 56 (S): CA 56.626 56.626 57.569 -0.943 RESID 56 (S): CB 63.106 63.106 65.359 -2.252 RESID 56 (S): H 7.905 7.905 8.506 -0.601 RESID 57 (N): N 124.209 124.209 122.669 1.540 RESID 57 (N): HA 5.019 5.019 4.928 0.091 RESID 57 (N): CA 52.469 52.469 53.819 -1.350 RESID 57 (N): CB 40.090 40.090 39.479 0.611 RESID 57 (N): H 8.945 8.945 9.085 -0.140 RESID 58 (A): N 124.300 124.300 121.542 2.758 RESID 58 (A): HA 4.133 4.133 4.517 -0.384 RESID 58 (A): CA 51.287 51.287 52.047 -0.760 RESID 58 (A): CB 18.354 18.354 19.470 -1.115 RESID 58 (A): H 8.150 8.150 8.142 0.008 RESID 59 (S): N 113.299 113.299 115.160 -1.861 RESID 59 (S): HA 4.698 4.698 4.335 0.363 RESID 59 (S): CA 60.003 60.003 60.363 -0.360 RESID 59 (S): CB 62.574 62.574 63.561 -0.987 RESID 59 (S): H 8.377 8.377 8.775 -0.398 RESID 60 (D): N 116.275 116.275 116.218 0.057 RESID 60 (D): HA 4.662 4.662 4.766 -0.104 RESID 60 (D): CA 52.759 52.759 55.206 -2.447 RESID 60 (D): CB 39.712 39.712 41.448 -1.736 RESID 60 (D): H 8.311 8.311 8.280 0.031 RESID 61 (S): N 112.649 112.649 111.815 0.834 RESID 61 (S): HA 4.630 4.630 4.446 0.184 RESID 61 (S): CA 56.180 56.180 58.559 -2.380 RESID 61 (S): CB 61.843 61.843 63.854 -2.011 RESID 61 (S): H 7.588 7.588 7.778 -0.190 RESID 62 (H): N 119.790 119.790 122.224 -2.434 RESID 62 (H): HA 4.047 4.047 4.654 -0.607 RESID 62 (H): CA 56.919 56.919 56.190 0.729 RESID 62 (H): CB 27.524 27.524 30.122 -2.598 RESID 62 (H): H 8.030 8.030 8.233 -0.203 RESID 63 (G): N 113.301 113.301 107.397 5.904 RESID 63 (G): CA 43.653 43.653 44.148 -0.495 RESID 63 (G): H 8.733 8.733 8.584 0.149 RESID 64 (L): N 120.664 120.664 115.036 5.628 RESID 64 (L): HA 4.386 4.386 5.036 -0.650 RESID 64 (L): CA 54.893 54.893 53.066 1.827 RESID 64 (L): CB 41.463 41.463 45.148 -3.685 RESID 64 (L): H 7.679 7.679 9.272 -1.593 RESID 65 (A): N 108.347 108.347 119.976 -11.629 RESID 65 (A): HA 5.402 5.402 4.653 0.749 RESID 65 (A): CA 49.267 49.267 50.991 -1.724 RESID 65 (A): CB 21.555 21.555 22.035 -0.480 RESID 65 (A): H 9.874 9.874 8.561 1.313 RESID 66 (S): N 115.951 115.951 119.142 -3.191 RESID 66 (S): HA 4.909 4.909 5.324 -0.415 RESID 66 (S): CA 56.645 56.645 56.453 0.192 RESID 66 (S): CB 63.823 63.823 64.489 -0.666 RESID 66 (S): H 8.938 8.938 8.818 0.120 RESID 67 (T): N 113.595 113.595 124.008 -10.413 RESID 67 (T): HA 4.649 4.649 4.484 0.165 RESID 67 (T): CA 59.216 59.216 62.596 -3.380 RESID 67 (T): CB 69.006 69.006 70.167 -1.161 RESID 67 (T): H 8.258 8.258 8.357 -0.099 RESID 68 (L): N 124.152 124.152 121.029 3.123 RESID 68 (L): HA 4.356 4.356 4.520 -0.164 RESID 68 (L): CA 55.112 55.112 54.652 0.460 RESID 68 (L): CB 42.915 42.915 42.813 0.102 RESID 68 (L): H 8.616 8.616 8.055 0.561 RESID 69 (N): N 115.821 115.821 114.838 0.983 RESID 69 (N): HA 4.644 4.644 4.809 -0.165 RESID 69 (N): CA 51.456 51.456 51.537 -0.081 RESID 69 (N): CB 42.306 42.306 39.927 2.379 RESID 69 (N): H 7.965 7.965 7.664 0.301 RESID 70 (Q): N 114.564 114.564 116.530 -1.966 RESID 70 (Q): HA 3.925 3.925 4.652 -0.727 RESID 70 (Q): CA 55.237 55.237 54.782 0.454 RESID 70 (Q): CB 29.006 29.006 28.730 0.276 RESID 70 (Q): H 8.287 8.287 8.426 -0.139 RESID 71 (G): N 108.006 108.006 109.864 -1.858 RESID 71 (G): CA 43.686 43.686 44.248 -0.562 RESID 71 (G): H 8.520 8.520 7.802 0.718 RESID 72 (N): N 117.784 117.784 119.202 -1.418 RESID 72 (N): HA 5.473 5.473 4.980 0.493 RESID 72 (N): CA 51.691 51.691 52.594 -0.903 RESID 72 (N): CB 39.896 39.896 40.611 -0.715 RESID 72 (N): H 8.420 8.420 8.279 0.141 RESID 73 (V): N 115.849 115.849 122.030 -6.181 RESID 73 (V): HA 4.531 4.531 4.253 0.278 RESID 73 (V): CA 58.975 58.975 60.330 -1.355 RESID 73 (V): CB 35.179 35.179 35.434 -0.255 RESID 73 (V): H 8.990 8.990 8.948 0.042 RESID 74 (K): N 123.196 123.196 126.582 -3.386 RESID 74 (K): HA 5.156 5.156 4.559 0.597 RESID 74 (K): CA 53.881 53.881 54.952 -1.071 RESID 74 (K): CB 33.597 33.597 33.516 0.081 RESID 74 (K): H 8.716 8.716 8.642 0.074 RESID 75 (V): N 129.522 129.522 128.944 0.578 RESID 75 (V): HA 4.542 4.542 4.612 -0.070 RESID 75 (V): CA 60.816 60.816 61.415 -0.599 RESID 75 (V): CB 32.483 32.483 31.787 0.696 RESID 75 (V): H 8.975 8.975 8.296 0.679 RESID 76 (T): N 120.548 120.548 120.299 0.249 RESID 76 (T): HA 5.066 5.066 4.918 0.148 RESID 76 (T): CA 59.783 59.783 60.754 -0.971 RESID 76 (T): CB 70.733 70.733 71.376 -0.643 RESID 76 (T): H 8.650 8.650 8.385 0.265 RESID 77 (A): N 126.454 126.454 126.873 -0.419 RESID 77 (A): HA 4.380 4.380 5.559 -1.179 RESID 77 (A): CA 48.430 48.430 50.485 -2.055 RESID 77 (A): CB 20.544 20.544 23.327 -2.783 RESID 77 (A): H 8.674 8.674 8.369 0.305 RESID 78 (S): N 113.568 113.568 114.091 -0.523 RESID 78 (S): HA 5.376 5.376 4.893 0.483 RESID 78 (S): CA 56.077 56.077 58.422 -2.345 RESID 78 (S): CB 65.730 65.730 66.441 -0.711 RESID 78 (S): H 8.117 8.117 8.144 -0.027 RESID 79 (I): N 121.071 121.071 124.016 -2.945 RESID 79 (I): HA 4.141 4.141 4.402 -0.261 RESID 79 (I): CA 61.124 61.124 60.306 0.818 RESID 79 (I): CB 38.809 38.809 40.331 -1.522 RESID 79 (I): H 8.446 8.446 7.762 0.684 RESID 80 (G): N 117.157 117.157 115.388 1.769 RESID 80 (G): CA 46.006 46.006 46.249 -0.243 RESID 80 (G): H 8.899 8.899 8.592 0.307 RESID 81 (G): N 110.715 110.715 111.112 -0.397 RESID 81 (G): CA 44.378 44.378 44.965 -0.587 RESID 81 (G): H 8.742 8.742 8.111 0.631 RESID 82 (I): N 124.113 124.113 121.258 2.855 RESID 82 (I): HA 4.200 4.200 4.208 -0.008 RESID 82 (I): CA 59.033 59.033 59.665 -0.632 RESID 82 (I): CB 36.777 36.777 38.066 -1.289 RESID 82 (I): H 8.188 8.188 8.015 0.173 RESID 83 (Q): N 122.455 122.455 121.953 0.502 RESID 83 (Q): HA 5.395 5.395 4.543 0.852 RESID 83 (Q): CA 53.020 53.020 54.303 -1.283 RESID 83 (Q): CB 32.515 32.515 32.488 0.027 RESID 83 (Q): H 8.423 8.423 8.242 0.181 RESID 84 (G): N 111.437 111.437 107.570 3.867 RESID 84 (G): H 8.931 8.931 8.271 0.660 RESID 85 (S): N 113.878 113.878 115.031 -1.153 RESID 85 (S): HA 5.841 5.841 5.392 0.449 RESID 85 (S): CA 56.264 56.264 57.203 -0.939 RESID 85 (S): CB 66.946 66.946 66.429 0.517 RESID 85 (S): H 8.710 8.710 8.451 0.259 RESID 86 (T): N 115.389 115.389 115.434 -0.045 RESID 86 (T): HA 4.772 4.772 4.633 0.139 RESID 86 (T): CA 60.313 60.313 61.432 -1.119 RESID 86 (T): CB 69.852 69.852 71.599 -1.747 RESID 86 (T): H 8.854 8.854 9.025 -0.171 RESID 87 (D): N 124.623 124.623 122.178 2.445 RESID 87 (D): HA 5.436 5.436 4.929 0.507 RESID 87 (D): CA 53.796 53.796 53.374 0.422 RESID 87 (D): CB 42.010 42.010 42.905 -0.895 RESID 87 (D): H 7.953 7.953 8.437 -0.484 RESID 88 (F): N 123.574 123.574 124.544 -0.970 RESID 88 (F): HA 4.931 4.931 5.586 -0.655 RESID 88 (F): CA 56.968 56.968 56.463 0.505 RESID 88 (F): CB 42.884 42.884 43.984 -1.100 RESID 88 (F): H 9.094 9.094 8.586 0.508 RESID 89 (K): N 126.965 126.965 124.207 2.758 RESID 89 (K): HA 5.038 5.038 4.790 0.248 RESID 89 (K): CA 53.889 53.889 55.373 -1.484 RESID 89 (K): CB 34.669 34.669 34.737 -0.068 RESID 89 (K): H 7.269 7.269 8.489 -1.220 RESID 90 (V): N 126.148 126.148 129.462 -3.314 RESID 90 (V): HA 5.011 5.011 5.088 -0.077 RESID 90 (V): CA 59.547 59.547 61.277 -1.730 RESID 90 (V): CB 30.948 30.948 32.529 -1.581 RESID 90 (V): H 9.086 9.086 8.656 0.430 RESID 91 (T): N 120.505 120.505 121.869 -1.364 RESID 91 (T): HA 4.568 4.568 4.632 -0.064 RESID 91 (T): CA 59.348 59.348 60.355 -1.007 RESID 91 (T): CB 68.970 68.970 71.004 -2.034 RESID 91 (T): H 8.757 8.757 8.654 0.103 N HA C CA CB H RESID 3 (A): -0.698 -0.490 ----- 0.126 -2.055 0.432 RESID 4 (A): -0.941 -0.097 ----- -0.782 -1.111 -0.198 RESID 5 (L): 1.630 -0.604 ----- -1.369 -0.497 -0.193 RESID 6 (V): 1.226 -0.084 ----- -0.591 -0.862 0.808 RESID 7 (S): -1.375 -0.358 ----- -1.366 -2.072 0.108 RESID 8 (I): 3.314 -0.536 ----- -0.380 -0.929 0.155 RESID 9 (S): 0.829 -0.071 ----- -2.319 0.836 0.210 RESID 10 (V): 7.078 0.102 ----- 1.136 -1.055 0.311 RESID 11 (S): 1.030 ----- ----- ----- 2.269 0.682 RESID 12 (P): ----- 0.386 ----- -1.925 1.752 ----- RESID 13 (T): -2.439 0.388 ----- -1.475 -0.959 0.265 RESID 14 (N): -0.683 -0.171 ----- 1.537 -1.394 0.094 RESID 15 (S): -2.615 0.092 ----- -1.663 -1.649 1.813 RESID 16 (T): -2.149 0.133 ----- -1.835 0.403 -0.216 RESID 17 (V): 1.056 -0.314 ----- 0.770 0.279 -0.800 RESID 18 (A): 1.002 -0.130 ----- -1.163 -0.459 -0.616 RESID 19 (K): -1.302 -0.583 ----- 0.142 -0.875 -0.260 RESID 20 (G): 1.888 ----- ----- -1.684 ----- -0.146 RESID 21 (L): 3.114 -0.276 ----- -0.194 -3.328 0.098 RESID 22 (Q): 1.493 -0.094 ----- -0.854 -1.317 0.074 RESID 23 (E): -2.825 -0.153 ----- -2.272 -1.365 -0.407 RESID 24 (N): 5.384 -0.301 ----- -0.764 -0.367 0.770 RESID 25 (F): 0.521 0.034 ----- 0.636 -3.674 -0.611 RESID 26 (K): -1.744 0.380 ----- -2.914 -2.004 0.792 RESID 27 (A): -1.561 -0.340 ----- -2.224 -1.451 0.120 RESID 28 (T): ----- -0.056 ----- -0.803 -1.067 0.548 RESID 29 (G): 2.205 ----- ----- 0.485 ----- 0.444 RESID 30 (I): 0.225 0.268 ----- -0.832 -4.285 -0.695 RESID 31 (F): 1.782 0.142 ----- -0.321 -1.638 0.026 RESID 32 (T): -3.608 0.192 ----- -1.532 -0.493 0.339 RESID 33 (D): -1.213 -0.032 ----- -1.301 -1.692 -0.664 RESID 34 (N): -1.123 -0.019 ----- -0.383 -0.122 0.318 RESID 35 (S): 0.318 -0.222 ----- 0.294 -0.273 -0.022 RESID 36 (N): -7.609 ----- ----- -2.072 1.905 -0.015 RESID 37 (S): -3.069 -0.048 ----- -0.793 -1.227 -0.165 RESID 38 (D): 2.169 0.230 ----- 0.360 -1.354 0.272 RESID 39 (I): 1.147 1.109 ----- -2.455 1.238 0.088 RESID 40 (T): 6.424 0.240 ----- ----- -0.550 0.452 RESID 41 (D): -4.576 -0.995 ----- -0.689 -2.002 0.033 RESID 42 (Q): -0.177 0.157 ----- -0.104 3.587 -0.065 RESID 43 (V): -10.752 0.194 ----- -4.411 -0.241 -1.146 RESID 44 (T): -9.949 0.232 ----- -0.065 -0.438 1.054 RESID 45 (W): 6.129 -0.105 ----- 1.145 -1.001 2.504 RESID 46 (D): -2.162 -0.215 ----- -0.462 0.335 0.615 RESID 47 (S): -4.416 -0.102 ----- -3.783 -0.722 0.061 RESID 48 (S): 1.034 -0.043 ----- -0.467 -1.586 -0.129 RESID 49 (N): 2.864 0.357 ----- -1.518 -0.919 0.039 RESID 50 (T): 7.532 0.051 ----- -1.276 -2.894 0.616 RESID 51 (D): -1.395 -0.143 ----- 0.005 -4.283 0.336 RESID 52 (I): -1.763 -0.345 ----- 0.225 -1.829 -0.522 RESID 53 (L): -8.156 0.093 ----- -0.764 0.665 -0.286 RESID 54 (S): 2.019 0.092 ----- -2.548 -1.960 -0.020 RESID 55 (I): -0.659 0.454 ----- -1.153 0.511 0.533 RESID 56 (S): -5.776 -0.466 ----- -0.943 -2.252 -0.601 RESID 57 (N): 1.540 0.091 ----- -1.350 0.611 -0.140 RESID 58 (A): 2.758 -0.384 ----- -0.760 -1.115 0.008 RESID 59 (S): -1.861 0.363 ----- -0.360 -0.987 -0.398 RESID 60 (D): 0.057 -0.104 ----- -2.447 -1.736 0.031 RESID 61 (S): 0.834 0.184 ----- -2.380 -2.011 -0.190 RESID 62 (H): -2.434 -0.607 ----- 0.729 -2.598 -0.203 RESID 63 (G): 5.904 ----- ----- -0.495 ----- 0.149 RESID 64 (L): 5.628 -0.650 ----- 1.827 -3.685 -1.593 RESID 65 (A): -11.629 0.749 ----- -1.724 -0.480 1.313 RESID 66 (S): -3.191 -0.415 ----- 0.192 -0.666 0.120 RESID 67 (T): -10.413 0.165 ----- -3.380 -1.161 -0.099 RESID 68 (L): 3.123 -0.164 ----- 0.460 0.102 0.561 RESID 69 (N): 0.983 -0.165 ----- -0.081 2.379 0.301 RESID 70 (Q): -1.966 -0.727 ----- 0.454 0.276 -0.139 RESID 71 (G): -1.858 ----- ----- -0.562 ----- 0.718 RESID 72 (N): -1.418 0.493 ----- -0.903 -0.715 0.141 RESID 73 (V): -6.181 0.278 ----- -1.355 -0.255 0.042 RESID 74 (K): -3.386 0.597 ----- -1.071 0.081 0.074 RESID 75 (V): 0.578 -0.070 ----- -0.599 0.696 0.679 RESID 76 (T): 0.249 0.148 ----- -0.971 -0.643 0.265 RESID 77 (A): -0.419 -1.179 ----- -2.055 -2.783 0.305 RESID 78 (S): -0.523 0.483 ----- -2.345 -0.711 -0.027 RESID 79 (I): -2.945 -0.261 ----- 0.818 -1.522 0.684 RESID 80 (G): 1.769 ----- ----- -0.243 ----- 0.307 RESID 81 (G): -0.397 ----- ----- -0.587 ----- 0.631 RESID 82 (I): 2.855 -0.008 ----- -0.632 -1.289 0.173 RESID 83 (Q): 0.502 0.852 ----- -1.283 0.027 0.181 RESID 84 (G): 3.867 ----- ----- ----- ----- 0.660 RESID 85 (S): -1.153 0.449 ----- -0.939 0.517 0.259 RESID 86 (T): -0.045 0.139 ----- -1.119 -1.747 -0.171 RESID 87 (D): 2.445 0.507 ----- 0.422 -0.895 -0.484 RESID 88 (F): -0.970 -0.655 ----- 0.505 -1.100 0.508 RESID 89 (K): 2.758 0.248 ----- -1.484 -0.068 -1.220 RESID 90 (V): -3.314 -0.077 ----- -1.730 -1.581 0.430 RESID 91 (T): -1.364 -0.064 ----- -1.007 -2.034 0.103 DATA CS_STAT_INFO N RMS: 3.770 ppm Count: 87 Average Difference: 0.471 +/- 3.762 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 94 Average Difference: 0.059 +/- 0.458 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 87 Average Difference: 0.869 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 83 Average Difference: 0.876 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 88 Average Difference: -0.127 +/- 0.576 ppm