For BMRB entry 25510: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 119.691 0.077 RESID 2 (E): HA 4.020 4.020 4.068 -0.048 RESID 2 (E): C 178.535 178.535 178.314 0.221 RESID 2 (E): CA 60.749 60.749 59.158 1.591 RESID 2 (E): CB 29.107 29.107 29.354 -0.247 RESID 2 (E): H 8.426 8.426 8.857 -0.431 RESID 3 (S): N 113.553 113.553 115.092 -1.539 RESID 3 (S): HA 4.235 4.235 4.242 -0.007 RESID 3 (S): C 176.578 176.578 176.505 0.073 RESID 3 (S): CA 61.448 61.448 61.252 0.196 RESID 3 (S): CB 62.746 62.746 62.579 0.167 RESID 3 (S): H 8.151 8.151 8.471 -0.320 RESID 4 (E): N 122.599 122.599 120.196 2.403 RESID 4 (E): HA 4.077 4.077 4.117 -0.040 RESID 4 (E): CA 59.416 59.416 59.105 0.311 RESID 4 (E): CB 28.261 28.261 29.389 -1.128 RESID 4 (E): H 8.051 8.051 7.730 0.321 RESID 5 (Y): N 119.991 119.991 120.593 -0.602 RESID 5 (Y): HA 4.472 4.472 4.231 0.241 RESID 5 (Y): CA 60.913 60.913 60.910 0.003 RESID 5 (Y): CB 37.953 37.953 38.489 -0.536 RESID 5 (Y): H 8.339 8.339 7.392 0.947 RESID 6 (R): N 120.010 120.010 118.278 1.732 RESID 6 (R): HA 3.759 3.759 3.823 -0.064 RESID 6 (R): C 177.365 177.365 178.006 -0.641 RESID 6 (R): CA 60.661 60.661 59.097 1.564 RESID 6 (R): CB 30.338 30.338 29.652 0.686 RESID 6 (R): H 8.202 8.202 7.938 0.264 RESID 7 (E): N 116.287 116.287 120.713 -4.426 RESID 7 (E): HA 4.050 4.050 3.979 0.071 RESID 7 (E): C 178.544 178.544 178.467 0.077 RESID 7 (E): CA 59.414 59.414 59.181 0.233 RESID 7 (E): CB 29.023 29.023 29.644 -0.621 RESID 7 (E): H 8.165 8.165 8.016 0.149 RESID 8 (M): N 116.181 116.181 119.279 -3.098 RESID 8 (M): HA 4.411 4.411 4.129 0.282 RESID 8 (M): C 177.616 177.616 177.632 -0.016 RESID 8 (M): CA 59.067 59.067 57.464 1.603 RESID 8 (M): CB 32.089 32.089 32.290 -0.201 RESID 8 (M): H 8.168 8.168 7.594 0.574 RESID 9 (L): N 122.056 122.056 118.950 3.106 RESID 9 (L): HA 3.981 3.981 3.862 0.119 RESID 9 (L): C 177.211 177.211 178.269 -1.058 RESID 9 (L): CA 58.501 58.501 57.255 1.246 RESID 9 (L): CB 42.298 42.298 41.484 0.814 RESID 9 (L): H 7.883 7.883 7.261 0.622 RESID 10 (L): N 117.952 117.952 117.777 0.175 RESID 10 (L): HA 3.954 3.954 3.832 0.122 RESID 10 (L): C 176.132 176.132 179.002 -2.870 RESID 10 (L): CA 58.392 58.392 57.398 0.994 RESID 10 (L): CB 43.732 43.732 42.088 1.644 RESID 10 (L): H 8.011 8.011 7.341 0.670 RESID 11 (L): N 116.301 116.301 117.827 -1.526 RESID 11 (L): HA 4.150 4.150 3.897 0.253 RESID 11 (L): C 179.384 179.384 178.515 0.869 RESID 11 (L): CA 57.940 57.940 58.025 -0.085 RESID 11 (L): CB 41.667 41.667 40.524 1.143 RESID 11 (L): H 8.916 8.916 7.875 1.041 RESID 12 (T): N 112.429 112.429 116.365 -3.936 RESID 12 (T): HA 4.148 4.148 3.707 0.441 RESID 12 (T): C 174.055 174.055 175.728 -1.673 RESID 12 (T): CA 65.127 65.127 66.616 -1.489 RESID 12 (T): CB 68.421 68.421 68.258 0.163 RESID 12 (T): H 7.753 7.753 7.721 0.032 RESID 13 (G): N 124.320 124.320 108.232 16.088 RESID 13 (G): C 173.259 173.259 176.065 -2.806 RESID 13 (G): CA 46.434 46.434 45.544 0.890 RESID 13 (G): H 7.019 7.019 7.675 -0.656 RESID 14 (L): N 121.922 121.922 121.834 0.088 RESID 14 (L): HA 3.916 3.916 4.090 -0.174 RESID 14 (L): C 178.842 178.842 178.576 0.266 RESID 14 (L): CA 58.050 58.050 57.311 0.739 RESID 14 (L): CB 41.826 41.826 40.819 1.007 RESID 14 (L): H 8.941 8.941 7.586 1.355 RESID 15 (D): N 115.417 115.417 116.437 -1.020 RESID 15 (D): HA 4.499 4.499 4.600 -0.101 RESID 15 (D): C 175.905 175.905 176.937 -1.032 RESID 15 (D): CA 54.805 54.805 55.391 -0.586 RESID 15 (D): CB 37.826 37.826 41.164 -3.338 RESID 15 (D): H 9.012 9.012 7.898 1.114 RESID 16 (H): N 114.840 114.840 115.850 -1.010 RESID 16 (H): HA 4.734 4.734 4.580 0.154 RESID 16 (H): CA 55.572 55.572 55.544 0.028 RESID 16 (H): CB 29.222 29.222 31.787 -2.565 RESID 16 (H): H 7.807 7.807 7.765 0.042 RESID 17 (I): N 111.347 111.347 116.905 -5.558 RESID 17 (I): HA 4.961 4.961 4.717 0.244 RESID 17 (I): C 176.154 176.154 175.329 0.825 RESID 17 (I): CA 59.512 59.512 59.697 -0.185 RESID 17 (I): CB 39.674 39.674 40.095 -0.421 RESID 17 (I): H 7.041 7.041 7.629 -0.588 RESID 18 (T): N 114.804 114.804 112.569 2.235 RESID 18 (T): HA 4.384 4.384 4.643 -0.259 RESID 18 (T): C 174.991 174.991 175.632 -0.641 RESID 18 (T): CA 61.063 61.063 60.356 0.707 RESID 18 (T): CB 71.227 71.227 70.717 0.510 RESID 18 (T): H 8.672 8.672 8.110 0.562 RESID 19 (E): N 119.385 119.385 121.035 -1.650 RESID 19 (E): HA 4.032 4.032 3.987 0.045 RESID 19 (E): CA 59.872 59.872 59.484 0.388 RESID 19 (E): CB 28.951 28.951 28.932 0.019 RESID 19 (E): H 8.886 8.886 8.900 -0.014 RESID 20 (E): HA 4.090 4.090 4.126 -0.036 RESID 20 (E): C 179.664 179.664 179.252 0.412 RESID 20 (E): CA 59.595 59.595 58.785 0.810 RESID 20 (E): CB 29.043 29.043 29.124 -0.081 RESID 21 (E): N 120.346 120.346 119.879 0.467 RESID 21 (E): HA 4.270 4.270 4.168 0.102 RESID 21 (E): C 179.079 179.079 178.694 0.385 RESID 21 (E): CA 58.518 58.518 57.806 0.712 RESID 21 (E): CB 29.885 29.885 29.187 0.698 RESID 21 (E): H 7.611 7.611 7.681 -0.070 RESID 22 (L): N 122.508 122.508 122.322 0.186 RESID 22 (L): HA 4.132 4.132 4.114 0.018 RESID 22 (L): C 178.698 178.698 178.254 0.444 RESID 22 (L): CA 57.861 57.861 58.346 -0.485 RESID 22 (L): CB 41.720 41.720 41.977 -0.257 RESID 22 (L): H 9.016 9.016 8.107 0.909 RESID 23 (K): N 119.162 119.162 117.556 1.606 RESID 23 (K): HA 3.986 3.986 4.008 -0.022 RESID 23 (K): C 179.624 179.624 179.292 0.332 RESID 23 (K): CA 60.691 60.691 59.770 0.921 RESID 23 (K): CB 32.394 32.394 32.026 0.368 RESID 23 (K): H 7.777 7.777 7.696 0.081 RESID 24 (R): N 119.502 119.502 119.578 -0.076 RESID 24 (R): HA 4.201 4.201 4.264 -0.063 RESID 24 (R): C 178.260 178.260 178.708 -0.448 RESID 24 (R): CA 59.232 59.232 58.807 0.425 RESID 24 (R): CB 29.794 29.794 29.882 -0.088 RESID 24 (R): H 7.397 7.397 7.731 -0.334 RESID 25 (F): N 120.567 120.567 121.280 -0.713 RESID 25 (F): HA 3.868 3.868 4.289 -0.421 RESID 25 (F): C 177.302 177.302 177.211 0.091 RESID 25 (F): CA 62.181 62.181 61.637 0.544 RESID 25 (F): CB 39.543 39.543 39.163 0.380 RESID 25 (F): H 8.798 8.798 7.921 0.877 RESID 26 (K): N 117.901 117.901 118.758 -0.857 RESID 26 (K): HA 3.674 3.674 3.860 -0.186 RESID 26 (K): C 177.118 177.118 179.045 -1.927 RESID 26 (K): CA 60.962 60.962 59.183 1.779 RESID 26 (K): CB 33.039 33.039 31.922 1.117 RESID 26 (K): H 8.841 8.841 8.046 0.795 RESID 27 (Y): N 118.480 118.480 120.747 -2.267 RESID 27 (Y): HA 4.156 4.156 4.266 -0.110 RESID 27 (Y): C 178.460 178.460 177.545 0.915 RESID 27 (Y): CA 61.457 61.457 60.960 0.497 RESID 27 (Y): CB 37.747 37.747 38.696 -0.949 RESID 27 (Y): H 7.645 7.645 7.753 -0.108 RESID 28 (F): N 117.525 117.525 119.174 -1.649 RESID 28 (F): HA 4.246 4.246 4.121 0.125 RESID 28 (F): C 178.827 178.827 176.315 2.512 RESID 28 (F): CA 60.802 60.802 60.593 0.209 RESID 28 (F): CB 40.077 40.077 39.711 0.366 RESID 28 (F): H 7.741 7.741 7.876 -0.135 RESID 29 (A): N 123.372 123.372 120.301 3.071 RESID 29 (A): HA 3.973 3.973 4.267 -0.294 RESID 29 (A): C 178.340 178.340 178.007 0.333 RESID 29 (A): CA 55.322 55.322 53.699 1.623 RESID 29 (A): CB 17.204 17.204 19.312 -2.108 RESID 29 (A): H 8.840 8.840 7.964 0.876 RESID 30 (L): N 117.039 117.039 120.015 -2.976 RESID 30 (L): HA 4.039 4.039 4.911 -0.872 RESID 30 (L): C 178.373 178.373 176.761 1.612 RESID 30 (L): CA 58.344 58.344 53.679 4.665 RESID 30 (L): CB 41.927 41.927 39.263 2.664 RESID 30 (L): H 7.443 7.443 7.690 -0.247 RESID 31 (T): N 125.874 125.874 113.634 12.240 RESID 31 (T): HA 4.228 4.228 4.035 0.193 RESID 31 (T): C 176.282 176.282 175.114 1.168 RESID 31 (T): CA 63.328 63.328 63.536 -0.208 RESID 31 (T): CB 69.170 69.170 69.498 -0.328 RESID 31 (T): H 7.014 7.014 7.833 -0.819 RESID 32 (E): N 120.558 120.558 119.076 1.482 RESID 32 (E): HA 4.152 4.152 4.107 0.045 RESID 32 (E): C 175.968 175.968 176.291 -0.323 RESID 32 (E): CA 57.781 57.781 57.294 0.487 RESID 32 (E): CB 31.061 31.061 28.965 2.096 RESID 32 (E): H 7.808 7.808 8.493 -0.685 RESID 33 (F): N 114.045 114.045 118.578 -4.533 RESID 33 (F): HA 4.470 4.470 4.588 -0.118 RESID 33 (F): CA 57.498 57.498 57.592 -0.094 RESID 33 (F): CB 40.543 40.543 39.208 1.335 RESID 33 (F): H 8.390 8.390 7.438 0.952 RESID 34 (Q): HA 4.270 4.270 3.956 0.314 RESID 34 (Q): C 174.516 174.516 175.190 -0.674 RESID 34 (Q): CA 56.154 56.154 55.946 0.208 RESID 34 (Q): CB 26.321 26.321 26.227 0.094 RESID 34 (Q): H 7.968 7.968 8.248 -0.280 RESID 35 (I): N 119.653 119.653 119.748 -0.095 RESID 35 (I): HA 4.371 4.371 3.831 0.540 RESID 35 (I): C 173.592 173.592 176.511 -2.919 RESID 35 (I): CA 59.410 59.410 61.908 -2.498 RESID 35 (I): CB 41.757 41.757 38.219 3.538 RESID 35 (I): H 7.455 7.455 8.185 -0.730 RESID 36 (A): N 126.668 126.668 129.838 -3.170 RESID 36 (A): HA 4.268 4.268 4.290 -0.022 RESID 36 (A): C 178.784 178.784 178.233 0.551 RESID 36 (A): CA 52.182 52.182 52.592 -0.410 RESID 36 (A): CB 19.265 19.265 19.773 -0.508 RESID 36 (A): H 8.238 8.238 8.571 -0.333 RESID 37 (R): N 123.068 123.068 122.519 0.549 RESID 37 (R): HA 3.816 3.816 4.057 -0.241 RESID 37 (R): CA 59.838 59.838 58.577 1.261 RESID 37 (R): CB 29.932 29.932 29.911 0.021 RESID 37 (R): H 8.820 8.820 8.709 0.111 RESID 38 (S): N 112.348 112.348 115.791 -3.443 RESID 38 (S): HA 4.178 4.178 4.368 -0.190 RESID 38 (S): C 178.315 178.315 175.922 2.393 RESID 38 (S): CA 60.772 60.772 60.727 0.045 RESID 38 (S): CB 62.061 62.061 62.224 -0.163 RESID 38 (S): H 8.517 8.517 8.376 0.141 RESID 39 (T): N 117.311 117.311 113.113 4.198 RESID 39 (T): HA 4.025 4.025 4.174 -0.149 RESID 39 (T): C 175.203 175.203 176.152 -0.949 RESID 39 (T): CA 64.904 64.904 63.850 1.054 RESID 39 (T): CB 68.726 68.726 68.448 0.278 RESID 39 (T): H 7.231 7.231 8.140 -0.909 RESID 40 (L): N 118.713 118.713 120.816 -2.103 RESID 40 (L): HA 4.031 4.031 3.923 0.108 RESID 40 (L): C 177.743 177.743 178.324 -0.581 RESID 40 (L): CA 56.063 56.063 56.946 -0.882 RESID 40 (L): CB 42.294 42.294 41.378 0.916 RESID 40 (L): H 7.552 7.552 7.314 0.238 RESID 41 (D): N 119.468 119.468 119.160 0.308 RESID 41 (D): HA 4.497 4.497 4.433 0.064 RESID 41 (D): C 177.111 177.111 177.812 -0.701 RESID 41 (D): CA 56.594 56.594 57.151 -0.557 RESID 41 (D): CB 39.954 39.954 41.296 -1.342 RESID 41 (D): H 8.153 8.153 7.689 0.464 RESID 42 (V): N 111.960 111.960 113.358 -1.398 RESID 42 (V): HA 4.328 4.328 4.523 -0.195 RESID 42 (V): C 175.994 175.994 175.972 0.022 RESID 42 (V): CA 60.742 60.742 60.865 -0.123 RESID 42 (V): CB 32.741 32.741 30.936 1.805 RESID 42 (V): H 7.293 7.293 7.682 -0.389 RESID 43 (A): N 124.575 124.575 124.889 -0.314 RESID 43 (A): HA 4.326 4.326 4.060 0.266 RESID 43 (A): C 177.972 177.972 179.015 -1.043 RESID 43 (A): CA 53.078 53.078 55.500 -2.422 RESID 43 (A): CB 19.451 19.451 18.500 0.951 RESID 43 (A): H 7.626 7.626 7.688 -0.062 RESID 44 (D): N 119.810 119.810 117.314 2.496 RESID 44 (D): HA 4.060 4.060 4.241 -0.181 RESID 44 (D): C 179.346 179.346 177.666 1.680 RESID 44 (D): CA 58.324 58.324 56.898 1.426 RESID 44 (D): CB 31.932 31.932 40.081 -8.149 RESID 44 (D): H 8.002 8.002 8.748 -0.746 RESID 45 (R): N 123.564 123.564 118.042 5.522 RESID 45 (R): HA 3.769 3.769 4.232 -0.463 RESID 45 (R): C 177.492 177.492 177.857 -0.365 RESID 45 (R): CA 60.809 60.809 58.047 2.763 RESID 45 (R): CB 33.014 33.014 30.299 2.715 RESID 45 (R): H 8.611 8.611 7.544 1.067 RESID 46 (T): N 118.315 118.315 110.533 7.782 RESID 46 (T): HA 4.051 4.051 4.296 -0.245 RESID 46 (T): C 179.947 179.947 176.187 3.760 RESID 46 (T): CA 59.605 59.605 64.230 -4.625 RESID 46 (T): CB 32.375 32.375 69.872 -37.497 RESID 46 (T): H 8.182 8.182 7.761 0.421 RESID 47 (E): N 118.691 118.691 122.047 -3.356 RESID 47 (E): HA 4.022 4.022 4.159 -0.137 RESID 47 (E): C 179.758 179.758 178.921 0.837 RESID 47 (E): CB 29.199 29.199 29.617 -0.418 RESID 47 (E): H 8.117 8.117 7.531 0.586 RESID 48 (L): N 120.020 120.020 119.887 0.133 RESID 48 (L): HA 3.759 3.759 3.949 -0.190 RESID 48 (L): C 177.474 177.474 179.131 -1.657 RESID 48 (L): CA 58.574 58.574 57.980 0.594 RESID 48 (L): CB 41.602 41.602 41.572 0.030 RESID 48 (L): H 8.355 8.355 8.535 -0.180 RESID 49 (A): N 120.164 120.164 121.814 -1.650 RESID 49 (A): HA 3.689 3.689 3.911 -0.222 RESID 49 (A): C 178.552 178.552 179.425 -0.873 RESID 49 (A): CA 56.129 56.129 55.105 1.024 RESID 49 (A): CB 17.636 17.636 18.102 -0.466 RESID 49 (A): H 8.224 8.224 8.113 0.111 RESID 50 (D): N 115.824 115.824 118.001 -2.177 RESID 50 (D): HA 4.418 4.418 4.354 0.064 RESID 50 (D): C 179.108 179.108 178.460 0.648 RESID 50 (D): CA 57.921 57.921 58.076 -0.155 RESID 50 (D): CB 39.763 39.763 40.928 -1.165 RESID 50 (D): H 8.041 8.041 7.839 0.202 RESID 51 (H): N 117.866 117.866 120.252 -2.386 RESID 51 (H): HA 4.465 4.465 4.129 0.336 RESID 51 (H): CA 58.490 58.490 59.778 -1.288 RESID 51 (H): CB 28.065 28.065 30.051 -1.986 RESID 51 (H): H 8.541 8.541 8.253 0.288 RESID 52 (L): N 120.279 120.279 118.220 2.059 RESID 52 (L): HA 3.626 3.626 3.920 -0.294 RESID 52 (L): C 178.488 178.488 178.284 0.204 RESID 52 (L): CA 58.380 58.380 58.079 0.301 RESID 52 (L): CB 39.431 39.431 40.838 -1.407 RESID 52 (L): H 8.529 8.529 7.776 0.753 RESID 53 (I): N 119.478 119.478 118.616 0.862 RESID 53 (I): HA 3.439 3.439 3.799 -0.360 RESID 53 (I): C 178.798 178.798 178.500 0.298 RESID 53 (I): CA 64.985 64.985 64.376 0.609 RESID 53 (I): CB 37.653 37.653 37.322 0.331 RESID 53 (I): H 8.069 8.069 7.510 0.559 RESID 54 (Q): N 119.904 119.904 118.399 1.505 RESID 54 (Q): HA 4.020 4.020 4.065 -0.045 RESID 54 (Q): C 177.668 177.668 177.385 0.283 RESID 54 (Q): CA 58.660 58.660 58.102 0.558 RESID 54 (Q): CB 28.489 28.489 28.208 0.281 RESID 54 (Q): H 8.382 8.382 7.693 0.689 RESID 55 (S): N 110.647 110.647 114.382 -3.735 RESID 55 (S): HA 4.353 4.353 4.264 0.089 RESID 55 (S): C 175.910 175.910 175.380 0.530 RESID 55 (S): CA 61.019 61.019 59.951 1.068 RESID 55 (S): CB 63.997 63.997 63.561 0.436 RESID 55 (S): H 7.623 7.623 7.477 0.146 RESID 56 (A): N 118.590 118.590 119.822 -1.232 RESID 56 (A): HA 4.725 4.725 4.734 -0.009 RESID 56 (A): C 178.537 178.537 177.061 1.476 RESID 56 (A): CA 52.712 52.712 52.134 0.578 RESID 56 (A): CB 21.762 21.762 21.278 0.484 RESID 56 (A): H 7.908 7.908 7.654 0.254 RESID 57 (G): N 109.060 109.060 107.334 1.726 RESID 57 (G): C 174.410 174.410 173.844 0.566 RESID 57 (G): CA 44.231 44.231 44.678 -0.447 RESID 57 (G): H 7.996 7.996 7.490 0.506 RESID 58 (A): N 123.460 123.460 123.485 -0.025 RESID 58 (A): HA 4.006 4.006 4.112 -0.106 RESID 58 (A): C 177.285 177.285 178.973 -1.688 RESID 58 (A): CA 57.081 57.081 54.447 2.634 RESID 58 (A): CB 19.206 19.206 19.005 0.201 RESID 58 (A): H 8.710 8.710 8.583 0.127 RESID 59 (A): N 118.918 118.918 120.257 -1.339 RESID 59 (A): HA 2.947 2.947 4.121 -1.174 RESID 59 (A): C 181.017 181.017 179.507 1.510 RESID 59 (A): CA 55.393 55.393 55.086 0.307 RESID 59 (A): CB 18.030 18.030 18.128 -0.098 RESID 59 (A): H 8.272 8.272 8.792 -0.520 RESID 60 (S): N 112.905 112.905 115.334 -2.429 RESID 60 (S): HA 4.130 4.130 4.101 0.029 RESID 60 (S): C 176.246 176.246 176.288 -0.042 RESID 60 (S): CA 60.601 60.601 62.341 -1.740 RESID 60 (S): CB 62.796 62.796 62.565 0.231 RESID 60 (S): H 8.218 8.218 8.430 -0.212 RESID 61 (A): N 121.207 121.207 123.495 -2.288 RESID 61 (A): HA 4.156 4.156 4.076 0.080 RESID 61 (A): C 179.639 179.639 179.193 0.446 RESID 61 (A): CA 55.655 55.655 54.778 0.877 RESID 61 (A): CB 18.550 18.550 18.344 0.206 RESID 61 (A): H 8.583 8.583 7.403 1.180 RESID 62 (V): N 116.024 116.024 117.643 -1.619 RESID 62 (V): HA 3.673 3.673 3.589 0.084 RESID 62 (V): C 177.567 177.567 178.278 -0.711 RESID 62 (V): CA 67.903 67.903 66.746 1.157 RESID 62 (V): CB 31.553 31.553 31.169 0.384 RESID 62 (V): H 7.517 7.517 7.721 -0.204 RESID 63 (T): N 117.797 117.797 115.907 1.890 RESID 63 (T): HA 4.318 4.318 4.163 0.155 RESID 63 (T): C 176.800 176.800 176.912 -0.112 RESID 63 (T): CA 68.590 68.590 66.410 2.180 RESID 63 (T): CB 67.818 67.818 68.815 -0.997 RESID 63 (T): H 8.007 8.007 8.034 -0.027 RESID 64 (K): N 121.300 121.300 121.458 -0.158 RESID 64 (K): HA 3.897 3.897 4.540 -0.643 RESID 64 (K): C 178.721 178.721 178.537 0.184 RESID 64 (K): CA 59.942 59.942 58.895 1.047 RESID 64 (K): CB 34.238 34.238 31.857 2.381 RESID 64 (K): H 8.771 8.771 7.585 1.186 RESID 65 (A): N 121.115 121.115 122.639 -1.524 RESID 65 (A): HA 4.052 4.052 4.221 -0.169 RESID 65 (A): C 178.759 178.759 179.589 -0.830 RESID 65 (A): CA 56.050 56.050 55.077 0.973 RESID 65 (A): CB 18.244 18.244 18.255 -0.011 RESID 65 (A): H 8.598 8.598 8.370 0.228 RESID 66 (I): N 118.735 118.735 118.209 0.526 RESID 66 (I): HA 3.649 3.649 3.855 -0.206 RESID 66 (I): C 177.252 177.252 177.867 -0.615 RESID 66 (I): CA 67.959 67.959 63.748 4.212 RESID 66 (I): CB 38.049 38.049 37.159 0.890 RESID 66 (I): H 8.657 8.657 7.674 0.983 RESID 67 (N): N 117.463 117.463 118.866 -1.403 RESID 67 (N): HA 4.407 4.407 4.751 -0.344 RESID 67 (N): C 178.095 178.095 178.293 -0.198 RESID 67 (N): CA 56.569 56.569 56.827 -0.258 RESID 67 (N): CB 38.381 38.381 38.286 0.095 RESID 67 (N): H 7.525 7.525 7.747 -0.222 RESID 68 (I): N 120.886 120.886 120.641 0.245 RESID 68 (I): HA 3.246 3.246 3.683 -0.437 RESID 68 (I): C 177.540 177.540 177.506 0.034 RESID 68 (I): CA 66.216 66.216 65.071 1.145 RESID 68 (I): CB 37.416 37.416 38.209 -0.793 RESID 68 (I): H 8.170 8.170 7.735 0.435 RESID 69 (F): N 117.836 117.836 120.074 -2.238 RESID 69 (F): HA 4.398 4.398 4.241 0.157 RESID 69 (F): C 178.279 178.279 177.037 1.242 RESID 69 (F): CA 62.837 62.837 61.738 1.099 RESID 69 (F): CB 37.994 37.994 39.403 -1.409 RESID 69 (F): H 8.963 8.963 8.335 0.628 RESID 70 (Q): N 118.145 118.145 118.765 -0.620 RESID 70 (Q): HA 4.142 4.142 3.818 0.324 RESID 70 (Q): C 180.057 180.057 178.042 2.015 RESID 70 (Q): CA 59.786 59.786 58.825 0.961 RESID 70 (Q): CB 27.673 27.673 28.383 -0.710 RESID 70 (Q): H 8.480 8.480 8.666 -0.186 RESID 71 (K): N 123.368 123.368 117.756 5.612 RESID 71 (K): HA 3.925 3.925 4.077 -0.152 RESID 71 (K): C 178.755 178.755 177.354 1.401 RESID 71 (K): CA 59.502 59.502 58.171 1.331 RESID 71 (K): CB 32.028 32.028 32.266 -0.238 RESID 71 (K): H 8.099 8.099 7.501 0.598 RESID 72 (L): N 117.830 117.830 118.074 -0.244 RESID 72 (L): HA 3.992 3.992 4.154 -0.162 RESID 72 (L): C 175.462 175.462 177.627 -2.165 RESID 72 (L): CA 55.069 55.069 56.511 -1.442 RESID 72 (L): CB 42.155 42.155 42.894 -0.739 RESID 72 (L): H 7.866 7.866 7.228 0.638 RESID 73 (N): N 113.996 113.996 114.691 -0.695 RESID 73 (N): HA 4.339 4.339 4.386 -0.047 RESID 73 (N): C 175.753 175.753 174.692 1.061 RESID 73 (N): CA 54.474 54.474 53.648 0.826 RESID 73 (N): CB 37.479 37.479 41.170 -3.691 RESID 73 (N): H 8.026 8.026 7.762 0.264 RESID 74 (Y): N 122.244 122.244 119.130 3.114 RESID 74 (Y): HA 5.277 5.277 4.895 0.382 RESID 74 (Y): C 177.548 177.548 175.184 2.364 RESID 74 (Y): CA 54.059 54.059 56.555 -2.496 RESID 74 (Y): CB 35.376 35.376 37.917 -2.541 RESID 74 (Y): H 8.613 8.613 7.189 1.424 RESID 75 (M): N 117.619 117.619 120.881 -3.262 RESID 75 (M): HA 4.275 4.275 4.050 0.225 RESID 75 (M): C 178.716 178.716 176.188 2.528 RESID 75 (M): CA 57.231 57.231 59.487 -2.256 RESID 75 (M): CB 30.304 30.304 32.228 -1.924 RESID 75 (M): H 7.722 7.722 7.950 -0.228 RESID 76 (H): N 117.559 117.559 119.132 -1.573 RESID 76 (H): HA 4.467 4.467 4.496 -0.029 RESID 76 (H): CA 58.997 58.997 59.001 -0.004 RESID 76 (H): CB 27.437 27.437 29.922 -2.485 RESID 76 (H): H 8.865 8.865 8.225 0.640 RESID 77 (I): N 119.750 119.750 119.523 0.227 RESID 77 (I): HA 3.584 3.584 3.806 -0.222 RESID 77 (I): C 177.168 177.168 178.018 -0.850 RESID 77 (I): CA 64.204 64.204 64.058 0.146 RESID 77 (I): CB 37.800 37.800 37.995 -0.195 RESID 77 (I): H 7.356 7.356 7.509 -0.153 RESID 78 (A): N 120.662 120.662 122.253 -1.591 RESID 78 (A): HA 3.930 3.930 3.987 -0.057 RESID 78 (A): C 178.936 178.936 178.576 0.360 RESID 78 (A): CA 56.421 56.421 55.618 0.803 RESID 78 (A): CB 18.987 18.987 18.206 0.781 RESID 78 (A): H 8.054 8.054 8.605 -0.551 RESID 79 (N): N 114.176 114.176 117.148 -2.972 RESID 79 (N): HA 4.444 4.444 4.687 -0.243 RESID 79 (N): C 177.625 177.625 177.368 0.257 RESID 79 (N): CA 56.051 56.051 55.695 0.356 RESID 79 (N): CB 38.224 38.224 38.089 0.135 RESID 79 (N): H 8.531 8.531 7.916 0.615 RESID 80 (A): N 123.670 123.670 121.509 2.161 RESID 80 (A): HA 4.128 4.128 4.214 -0.086 RESID 80 (A): C 180.727 180.727 179.645 1.082 RESID 80 (A): CA 55.162 55.162 54.580 0.582 RESID 80 (A): CB 18.262 18.262 18.580 -0.318 RESID 80 (A): H 7.822 7.822 7.821 0.001 RESID 81 (L): N 120.065 120.065 119.342 0.723 RESID 81 (L): HA 3.992 3.992 4.092 -0.100 RESID 81 (L): C 177.550 177.550 179.407 -1.857 RESID 81 (L): CA 57.873 57.873 57.147 0.726 RESID 81 (L): CB 42.339 42.339 41.123 1.216 RESID 81 (L): H 8.526 8.526 7.710 0.816 RESID 82 (E): N 119.844 119.844 118.527 1.317 RESID 82 (E): HA 3.995 3.995 4.020 -0.025 RESID 82 (E): C 178.510 178.510 178.680 -0.170 RESID 82 (E): CA 59.671 59.671 59.073 0.598 RESID 82 (E): CB 28.804 28.804 28.652 0.152 RESID 82 (E): H 8.429 8.429 8.336 0.092 RESID 83 (E): N 118.585 118.585 120.015 -1.430 RESID 83 (E): HA 4.054 4.054 4.128 -0.074 RESID 83 (E): C 179.516 179.516 178.767 0.749 RESID 83 (E): CA 59.904 59.904 58.494 1.410 RESID 83 (E): CB 28.959 28.959 29.710 -0.751 RESID 83 (E): H 8.138 8.138 7.918 0.220 RESID 84 (K): N 119.135 119.135 120.127 -0.992 RESID 84 (K): HA 4.120 4.120 4.112 0.008 RESID 84 (K): CA 59.708 59.708 58.566 1.141 RESID 84 (K): H 8.690 8.690 7.870 0.820 RESID 85 (K): N 118.012 118.012 118.246 -0.234 RESID 85 (K): HA 4.457 4.457 3.927 0.530 RESID 85 (K): H 8.109 8.109 7.648 0.461 RESID 86 (K): N 119.839 119.839 117.631 2.208 RESID 86 (K): HA 3.918 3.918 3.956 -0.038 RESID 86 (K): CA 63.298 63.298 59.470 3.828 RESID 86 (K): H 8.577 8.577 7.669 0.908 RESID 87 (E): N 119.674 119.674 119.737 -0.063 RESID 87 (E): HA 3.991 3.991 4.087 -0.096 RESID 87 (E): CA 59.239 59.239 58.622 0.617 RESID 87 (E): CB 29.112 29.112 29.495 -0.383 RESID 87 (E): H 8.402 8.402 7.832 0.570 RESID 88 (A): N 121.869 121.869 122.049 -0.180 RESID 88 (A): HA 4.082 4.082 3.921 0.161 RESID 88 (A): C 179.999 179.999 179.557 0.442 RESID 88 (A): CA 54.938 54.938 54.676 0.262 RESID 88 (A): CB 18.417 18.417 17.508 0.909 RESID 88 (A): H 8.043 8.043 7.558 0.485 RESID 89 (E): N 115.931 115.931 117.831 -1.900 RESID 89 (E): HA 4.004 4.004 3.903 0.101 RESID 89 (E): C 178.454 178.454 179.630 -1.176 RESID 89 (E): CA 58.394 58.394 59.340 -0.946 RESID 89 (E): CB 29.144 29.144 29.044 0.100 RESID 89 (E): H 8.058 8.058 7.804 0.254 RESID 90 (R): N 119.607 119.607 116.938 2.669 RESID 90 (R): HA 4.183 4.183 4.188 -0.005 RESID 90 (R): C 177.870 177.870 178.227 -0.357 RESID 90 (R): CA 58.265 58.265 58.501 -0.236 RESID 90 (R): CB 30.249 30.249 29.543 0.706 RESID 90 (R): H 7.791 7.791 7.926 -0.135 RESID 91 (K): N 118.638 118.638 119.042 -0.404 RESID 91 (K): HA 4.197 4.197 4.150 0.047 RESID 91 (K): C 177.087 177.087 177.433 -0.346 RESID 91 (K): CA 57.606 57.606 58.403 -0.797 RESID 91 (K): CB 32.620 32.620 32.006 0.614 RESID 91 (K): H 7.709 7.709 7.266 0.443 RESID 92 (L): N 119.640 119.640 117.307 2.333 RESID 92 (L): HA 4.329 4.329 4.355 -0.026 RESID 92 (L): C 177.464 177.464 177.354 0.110 RESID 92 (L): CA 55.618 55.618 54.863 0.755 RESID 92 (L): CB 42.355 42.355 42.633 -0.278 RESID 92 (L): H 7.766 7.766 7.208 0.558 RESID 93 (M): N 119.121 119.121 117.724 1.397 RESID 93 (M): HA 4.570 4.570 4.523 0.047 RESID 93 (M): C 176.224 176.224 176.264 -0.040 RESID 93 (M): CA 55.648 55.648 55.880 -0.232 RESID 93 (M): CB 32.978 32.978 33.114 -0.136 RESID 93 (M): H 7.973 7.973 7.425 0.548 RESID 94 (T): N 114.125 114.125 112.249 1.876 RESID 94 (T): HA 4.375 4.375 4.585 -0.210 RESID 94 (T): C 173.550 173.550 173.675 -0.125 RESID 94 (T): CA 61.682 61.682 60.106 1.575 RESID 94 (T): CB 70.027 70.027 71.195 -1.168 RESID 94 (T): H 8.025 8.025 7.359 0.666 N HA C CA CB H RESID 3 (S): -1.539 -0.007 0.073 0.196 0.167 -0.320 RESID 4 (E): 2.403 -0.040 ----- 0.311 -1.128 0.321 RESID 5 (Y): -0.602 0.241 ----- 0.003 -0.536 0.947 RESID 6 (R): 1.732 -0.064 -0.641 1.564 0.686 0.264 RESID 7 (E): -4.426 0.071 0.077 0.233 -0.621 0.149 RESID 8 (M): -3.098 0.282 -0.016 1.603 -0.201 0.574 RESID 9 (L): 3.106 0.119 -1.058 1.246 0.814 0.622 RESID 10 (L): 0.175 0.122 -2.870 0.994 1.644 0.670 RESID 11 (L): -1.526 0.253 0.869 -0.085 1.143 1.041 RESID 12 (T): -3.936 0.441 -1.673 -1.489 0.163 0.032 RESID 13 (G): 16.088 ----- -2.806 0.890 ----- -0.656 RESID 14 (L): 0.088 -0.174 0.266 0.739 1.007 1.355 RESID 15 (D): -1.020 -0.101 -1.032 -0.586 -3.338 1.114 RESID 16 (H): -1.010 0.154 ----- 0.028 -2.565 0.042 RESID 17 (I): -5.558 0.244 0.825 -0.185 -0.421 -0.588 RESID 18 (T): 2.235 -0.259 -0.641 0.707 0.510 0.562 RESID 19 (E): -1.650 0.045 ----- 0.388 0.019 -0.014 RESID 20 (E): ----- -0.036 0.412 0.810 -0.081 ----- RESID 21 (E): 0.467 0.102 0.385 0.712 0.698 -0.070 RESID 22 (L): 0.186 0.018 0.444 -0.485 -0.257 0.909 RESID 23 (K): 1.606 -0.022 0.332 0.921 0.368 0.081 RESID 24 (R): -0.076 -0.063 -0.448 0.425 -0.088 -0.334 RESID 25 (F): -0.713 -0.421 0.091 0.544 0.380 0.877 RESID 26 (K): -0.857 -0.186 -1.927 1.779 1.117 0.795 RESID 27 (Y): -2.267 -0.110 0.915 0.497 -0.949 -0.108 RESID 28 (F): -1.649 0.125 2.512 0.209 0.366 -0.135 RESID 29 (A): 3.071 -0.294 0.333 1.623 -2.108 0.876 RESID 30 (L): -2.976 -0.872 1.612 4.665 2.664 -0.247 RESID 31 (T): 12.240 0.193 1.168 -0.208 -0.328 -0.819 RESID 32 (E): 1.482 0.045 -0.323 0.487 2.096 -0.685 RESID 33 (F): -4.533 -0.118 ----- -0.094 1.335 0.952 RESID 34 (Q): ----- 0.314 -0.674 0.208 0.094 -0.280 RESID 35 (I): -0.095 0.540 -2.919 -2.498 3.538 -0.730 RESID 36 (A): -3.170 -0.022 0.551 -0.410 -0.508 -0.333 RESID 37 (R): 0.549 -0.241 ----- 1.261 0.021 0.111 RESID 38 (S): -3.443 -0.190 2.393 0.045 -0.163 0.141 RESID 39 (T): 4.198 -0.149 -0.949 1.054 0.278 -0.909 RESID 40 (L): -2.103 0.108 -0.581 -0.882 0.916 0.238 RESID 41 (D): 0.308 0.064 -0.701 -0.557 -1.342 0.464 RESID 42 (V): -1.398 -0.195 0.022 -0.123 1.805 -0.389 RESID 43 (A): -0.314 0.266 -1.043 -2.422 0.951 -0.062 RESID 44 (D): 2.496 -0.181 1.680 1.426 -8.149 -0.746 RESID 45 (R): 5.522 -0.463 -0.365 2.763 2.715 1.067 RESID 46 (T): 7.782 -0.245 3.760 -4.625 -37.497 0.421 RESID 47 (E): -3.356 -0.137 0.837 ----- -0.418 0.586 RESID 48 (L): 0.133 -0.190 -1.657 0.594 0.030 -0.180 RESID 49 (A): -1.650 -0.222 -0.873 1.024 -0.466 0.111 RESID 50 (D): -2.177 0.064 0.648 -0.155 -1.165 0.202 RESID 51 (H): -2.386 0.336 ----- -1.288 -1.986 0.288 RESID 52 (L): 2.059 -0.294 0.204 0.301 -1.407 0.753 RESID 53 (I): 0.862 -0.360 0.298 0.609 0.331 0.559 RESID 54 (Q): 1.505 -0.045 0.283 0.558 0.281 0.689 RESID 55 (S): -3.735 0.089 0.530 1.068 0.436 0.146 RESID 56 (A): -1.232 -0.009 1.476 0.578 0.484 0.254 RESID 57 (G): 1.726 ----- 0.566 -0.447 ----- 0.506 RESID 58 (A): -0.025 -0.106 -1.688 2.634 0.201 0.127 RESID 59 (A): -1.339 -1.174 1.510 0.307 -0.098 -0.520 RESID 60 (S): -2.429 0.029 -0.042 -1.740 0.231 -0.212 RESID 61 (A): -2.288 0.080 0.446 0.877 0.206 1.180 RESID 62 (V): -1.619 0.084 -0.711 1.157 0.384 -0.204 RESID 63 (T): 1.890 0.155 -0.112 2.180 -0.997 -0.027 RESID 64 (K): -0.158 -0.643 0.184 1.047 2.381 1.186 RESID 65 (A): -1.524 -0.169 -0.830 0.973 -0.011 0.228 RESID 66 (I): 0.526 -0.206 -0.615 4.212 0.890 0.983 RESID 67 (N): -1.403 -0.344 -0.198 -0.258 0.095 -0.222 RESID 68 (I): 0.245 -0.437 0.034 1.145 -0.793 0.435 RESID 69 (F): -2.238 0.157 1.242 1.099 -1.409 0.628 RESID 70 (Q): -0.620 0.324 2.015 0.961 -0.710 -0.186 RESID 71 (K): 5.612 -0.152 1.401 1.331 -0.238 0.598 RESID 72 (L): -0.244 -0.162 -2.165 -1.442 -0.739 0.638 RESID 73 (N): -0.695 -0.047 1.061 0.826 -3.691 0.264 RESID 74 (Y): 3.114 0.382 2.364 -2.496 -2.541 1.424 RESID 75 (M): -3.262 0.225 2.528 -2.256 -1.924 -0.228 RESID 76 (H): -1.573 -0.029 ----- -0.004 -2.485 0.640 RESID 77 (I): 0.227 -0.222 -0.850 0.146 -0.195 -0.153 RESID 78 (A): -1.591 -0.057 0.360 0.803 0.781 -0.551 RESID 79 (N): -2.972 -0.243 0.257 0.356 0.135 0.615 RESID 80 (A): 2.161 -0.086 1.082 0.582 -0.318 0.001 RESID 81 (L): 0.723 -0.100 -1.857 0.726 1.216 0.816 RESID 82 (E): 1.317 -0.025 -0.170 0.598 0.152 0.092 RESID 83 (E): -1.430 -0.074 0.749 1.410 -0.751 0.220 RESID 84 (K): -0.992 0.008 ----- 1.141 ----- 0.820 RESID 85 (K): -0.234 0.530 ----- ----- ----- 0.461 RESID 86 (K): 2.208 -0.038 ----- 3.828 ----- 0.908 RESID 87 (E): -0.063 -0.096 ----- 0.617 -0.383 0.570 RESID 88 (A): -0.180 0.161 0.442 0.262 0.909 0.485 RESID 89 (E): -1.900 0.101 -1.176 -0.946 0.100 0.254 RESID 90 (R): 2.669 -0.005 -0.357 -0.236 0.706 -0.135 RESID 91 (K): -0.404 0.047 -0.346 -0.797 0.614 0.443 RESID 92 (L): 2.333 -0.026 0.110 0.755 -0.278 0.558 RESID 93 (M): 1.397 0.047 -0.040 -0.232 -0.136 0.548 RESID 94 (T): 1.876 -0.210 -0.125 1.575 -1.168 0.666 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 91 Average Difference: -0.074 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 95 Average Difference: 0.037 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 81 Average Difference: -0.063 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 91 Average Difference: -0.431 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 4.268 ppm Count: 88 Average Difference: 0.554 +/- 4.256 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 92 Average Difference: -0.261 +/- 0.535 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 119.924 -0.156 RESID 2 (E): HA 4.020 4.020 4.162 -0.142 RESID 2 (E): C 178.535 178.535 177.747 0.788 RESID 2 (E): CA 60.749 60.749 59.255 1.494 RESID 2 (E): CB 29.107 29.107 29.529 -0.421 RESID 2 (E): H 8.426 8.426 8.864 -0.438 RESID 3 (S): N 113.553 113.553 116.239 -2.686 RESID 3 (S): HA 4.235 4.235 4.193 0.042 RESID 3 (S): C 176.578 176.578 176.390 0.188 RESID 3 (S): CA 61.448 61.448 62.043 -0.595 RESID 3 (S): CB 62.746 62.746 62.597 0.149 RESID 3 (S): H 8.151 8.151 8.468 -0.317 RESID 4 (E): N 122.599 122.599 122.379 0.220 RESID 4 (E): HA 4.077 4.077 4.137 -0.060 RESID 4 (E): CA 59.416 59.416 58.660 0.756 RESID 4 (E): CB 28.261 28.261 29.473 -1.212 RESID 4 (E): H 8.051 8.051 7.744 0.307 RESID 5 (Y): N 119.991 119.991 120.432 -0.441 RESID 5 (Y): HA 4.472 4.472 4.237 0.235 RESID 5 (Y): CA 60.913 60.913 61.379 -0.466 RESID 5 (Y): CB 37.953 37.953 38.741 -0.788 RESID 5 (Y): H 8.339 8.339 7.613 0.726 RESID 6 (R): N 120.010 120.010 118.333 1.677 RESID 6 (R): HA 3.759 3.759 3.906 -0.147 RESID 6 (R): C 177.365 177.365 178.006 -0.641 RESID 6 (R): CA 60.661 60.661 59.317 1.344 RESID 6 (R): CB 30.338 30.338 29.650 0.688 RESID 6 (R): H 8.202 8.202 8.205 -0.003 RESID 7 (E): N 116.287 116.287 120.979 -4.692 RESID 7 (E): HA 4.050 4.050 3.998 0.052 RESID 7 (E): C 178.544 178.544 178.397 0.147 RESID 7 (E): CA 59.414 59.414 59.252 0.162 RESID 7 (E): CB 29.023 29.023 29.609 -0.586 RESID 7 (E): H 8.165 8.165 7.963 0.202 RESID 8 (M): N 116.181 116.181 118.892 -2.711 RESID 8 (M): HA 4.411 4.411 4.124 0.287 RESID 8 (M): C 177.616 177.616 178.029 -0.413 RESID 8 (M): CA 59.067 59.067 58.844 0.223 RESID 8 (M): CB 32.089 32.089 32.703 -0.614 RESID 8 (M): H 8.168 8.168 7.631 0.537 RESID 9 (L): N 122.056 122.056 119.555 2.501 RESID 9 (L): HA 3.981 3.981 3.843 0.138 RESID 9 (L): C 177.211 177.211 178.282 -1.071 RESID 9 (L): CA 58.501 58.501 57.308 1.193 RESID 9 (L): CB 42.298 42.298 41.635 0.663 RESID 9 (L): H 7.883 7.883 7.243 0.640 RESID 10 (L): N 117.952 117.952 117.619 0.333 RESID 10 (L): HA 3.954 3.954 3.710 0.244 RESID 10 (L): C 176.132 176.132 179.113 -2.981 RESID 10 (L): CA 58.392 58.392 57.598 0.794 RESID 10 (L): CB 43.732 43.732 41.751 1.981 RESID 10 (L): H 8.011 8.011 7.451 0.560 RESID 11 (L): N 116.301 116.301 117.439 -1.138 RESID 11 (L): HA 4.150 4.150 3.933 0.217 RESID 11 (L): C 179.384 179.384 178.696 0.688 RESID 11 (L): CA 57.940 57.940 58.002 -0.062 RESID 11 (L): CB 41.667 41.667 40.603 1.064 RESID 11 (L): H 8.916 8.916 7.766 1.150 RESID 12 (T): N 112.429 112.429 116.965 -4.536 RESID 12 (T): HA 4.148 4.148 3.951 0.197 RESID 12 (T): C 174.055 174.055 176.008 -1.953 RESID 12 (T): CA 65.127 65.127 66.753 -1.626 RESID 12 (T): CB 68.421 68.421 68.282 0.139 RESID 12 (T): H 7.753 7.753 7.773 -0.020 RESID 13 (G): N 124.320 124.320 107.514 16.806 RESID 13 (G): C 173.259 173.259 176.025 -2.766 RESID 13 (G): CA 46.434 46.434 45.284 1.150 RESID 13 (G): H 7.019 7.019 7.828 -0.809 RESID 14 (L): N 121.922 121.922 122.799 -0.877 RESID 14 (L): HA 3.916 3.916 3.949 -0.033 RESID 14 (L): C 178.842 178.842 178.373 0.469 RESID 14 (L): CA 58.050 58.050 57.831 0.219 RESID 14 (L): CB 41.826 41.826 41.141 0.685 RESID 14 (L): H 8.941 8.941 7.633 1.308 RESID 15 (D): N 115.417 115.417 115.314 0.103 RESID 15 (D): HA 4.499 4.499 4.570 -0.071 RESID 15 (D): C 175.905 175.905 176.061 -0.156 RESID 15 (D): CA 54.805 54.805 54.826 -0.021 RESID 15 (D): CB 37.826 37.826 40.807 -2.981 RESID 15 (D): H 9.012 9.012 7.832 1.180 RESID 16 (H): N 114.840 114.840 117.277 -2.437 RESID 16 (H): HA 4.734 4.734 4.772 -0.038 RESID 16 (H): CA 55.572 55.572 55.392 0.179 RESID 16 (H): CB 29.222 29.222 29.910 -0.688 RESID 16 (H): H 7.807 7.807 7.822 -0.015 RESID 17 (I): N 111.347 111.347 113.200 -1.853 RESID 17 (I): HA 4.961 4.961 4.923 0.038 RESID 17 (I): C 176.154 176.154 174.954 1.200 RESID 17 (I): CA 59.512 59.512 59.350 0.162 RESID 17 (I): CB 39.674 39.674 41.112 -1.438 RESID 17 (I): H 7.041 7.041 7.300 -0.259 RESID 18 (T): N 114.804 114.804 112.567 2.237 RESID 18 (T): HA 4.384 4.384 4.375 0.009 RESID 18 (T): C 174.991 174.991 175.822 -0.831 RESID 18 (T): CA 61.063 61.063 61.362 -0.299 RESID 18 (T): CB 71.227 71.227 70.210 1.017 RESID 18 (T): H 8.672 8.672 8.357 0.315 RESID 19 (E): N 119.385 119.385 121.189 -1.804 RESID 19 (E): HA 4.032 4.032 4.045 -0.013 RESID 19 (E): CA 59.872 59.872 59.760 0.112 RESID 19 (E): CB 28.951 28.951 29.200 -0.249 RESID 19 (E): H 8.886 8.886 8.894 -0.008 RESID 20 (E): HA 4.090 4.090 4.094 -0.004 RESID 20 (E): C 179.664 179.664 179.064 0.600 RESID 20 (E): CA 59.595 59.595 59.103 0.492 RESID 20 (E): CB 29.043 29.043 29.050 -0.007 RESID 21 (E): N 120.346 120.346 118.957 1.389 RESID 21 (E): HA 4.270 4.270 4.233 0.037 RESID 21 (E): C 179.079 179.079 178.931 0.148 RESID 21 (E): CA 58.518 58.518 57.643 0.875 RESID 21 (E): CB 29.885 29.885 29.336 0.549 RESID 21 (E): H 7.611 7.611 7.656 -0.045 RESID 22 (L): N 122.508 122.508 121.756 0.752 RESID 22 (L): HA 4.132 4.132 4.080 0.052 RESID 22 (L): C 178.698 178.698 178.443 0.255 RESID 22 (L): CA 57.861 57.861 58.397 -0.535 RESID 22 (L): CB 41.720 41.720 42.028 -0.308 RESID 22 (L): H 9.016 9.016 7.941 1.075 RESID 23 (K): N 119.162 119.162 117.167 1.995 RESID 23 (K): HA 3.986 3.986 4.147 -0.161 RESID 23 (K): C 179.624 179.624 179.093 0.531 RESID 23 (K): CA 60.691 60.691 59.288 1.403 RESID 23 (K): CB 32.394 32.394 32.175 0.219 RESID 23 (K): H 7.777 7.777 7.620 0.157 RESID 24 (R): N 119.502 119.502 120.852 -1.350 RESID 24 (R): HA 4.201 4.201 4.241 -0.040 RESID 24 (R): C 178.260 178.260 178.480 -0.220 RESID 24 (R): CA 59.232 59.232 59.484 -0.252 RESID 24 (R): CB 29.794 29.794 30.270 -0.476 RESID 24 (R): H 7.397 7.397 7.523 -0.126 RESID 25 (F): N 120.567 120.567 119.866 0.701 RESID 25 (F): HA 3.868 3.868 4.263 -0.395 RESID 25 (F): C 177.302 177.302 177.100 0.202 RESID 25 (F): CA 62.181 62.181 62.042 0.139 RESID 25 (F): CB 39.543 39.543 39.208 0.335 RESID 25 (F): H 8.798 8.798 8.345 0.453 RESID 26 (K): N 117.901 117.901 118.725 -0.824 RESID 26 (K): HA 3.674 3.674 3.847 -0.173 RESID 26 (K): C 177.118 177.118 179.184 -2.066 RESID 26 (K): CA 60.962 60.962 59.586 1.376 RESID 26 (K): CB 33.039 33.039 32.272 0.767 RESID 26 (K): H 8.841 8.841 7.973 0.868 RESID 27 (Y): N 118.480 118.480 121.222 -2.742 RESID 27 (Y): HA 4.156 4.156 4.263 -0.107 RESID 27 (Y): C 178.460 178.460 177.108 1.352 RESID 27 (Y): CA 61.457 61.457 60.878 0.579 RESID 27 (Y): CB 37.747 37.747 38.612 -0.865 RESID 27 (Y): H 7.645 7.645 7.682 -0.037 RESID 28 (F): N 117.525 117.525 117.722 -0.197 RESID 28 (F): HA 4.246 4.246 3.964 0.282 RESID 28 (F): C 178.827 178.827 176.959 1.868 RESID 28 (F): CA 60.802 60.802 61.075 -0.273 RESID 28 (F): CB 40.077 40.077 39.206 0.871 RESID 28 (F): H 7.741 7.741 7.850 -0.109 RESID 29 (A): N 123.372 123.372 120.109 3.263 RESID 29 (A): HA 3.973 3.973 4.115 -0.142 RESID 29 (A): C 178.340 178.340 178.091 0.249 RESID 29 (A): CA 55.322 55.322 53.821 1.501 RESID 29 (A): CB 17.204 17.204 19.056 -1.852 RESID 29 (A): H 8.840 8.840 7.926 0.914 RESID 30 (L): N 117.039 117.039 119.946 -2.907 RESID 30 (L): HA 4.039 4.039 4.906 -0.867 RESID 30 (L): C 178.373 178.373 176.811 1.562 RESID 30 (L): CA 58.344 58.344 53.756 4.588 RESID 30 (L): CB 41.927 41.927 39.458 2.469 RESID 30 (L): H 7.443 7.443 7.621 -0.178 RESID 31 (T): N 125.874 125.874 114.064 11.810 RESID 31 (T): HA 4.228 4.228 4.110 0.118 RESID 31 (T): C 176.282 176.282 175.371 0.911 RESID 31 (T): CA 63.328 63.328 63.343 -0.014 RESID 31 (T): CB 69.170 69.170 69.628 -0.458 RESID 31 (T): H 7.014 7.014 7.825 -0.811 RESID 32 (E): N 120.558 120.558 119.272 1.286 RESID 32 (E): HA 4.152 4.152 4.196 -0.044 RESID 32 (E): C 175.968 175.968 176.463 -0.495 RESID 32 (E): CA 57.781 57.781 57.623 0.158 RESID 32 (E): CB 31.061 31.061 29.221 1.840 RESID 32 (E): H 7.808 7.808 8.499 -0.691 RESID 33 (F): N 114.045 114.045 117.187 -3.142 RESID 33 (F): HA 4.470 4.470 4.458 0.012 RESID 33 (F): CA 57.498 57.498 59.245 -1.747 RESID 33 (F): CB 40.543 40.543 39.171 1.372 RESID 33 (F): H 8.390 8.390 7.615 0.775 RESID 34 (Q): HA 4.270 4.270 3.984 0.286 RESID 34 (Q): C 174.516 174.516 175.165 -0.649 RESID 34 (Q): CA 56.154 56.154 56.217 -0.063 RESID 34 (Q): CB 26.321 26.321 26.281 0.040 RESID 34 (Q): H 7.968 7.968 8.181 -0.213 RESID 35 (I): N 119.653 119.653 119.233 0.420 RESID 35 (I): HA 4.371 4.371 3.970 0.401 RESID 35 (I): C 173.592 173.592 175.859 -2.267 RESID 35 (I): CA 59.410 59.410 61.293 -1.883 RESID 35 (I): CB 41.757 41.757 38.610 3.147 RESID 35 (I): H 7.455 7.455 8.125 -0.670 RESID 36 (A): N 126.668 126.668 130.444 -3.776 RESID 36 (A): HA 4.268 4.268 4.284 -0.016 RESID 36 (A): C 178.784 178.784 178.120 0.664 RESID 36 (A): CA 52.182 52.182 52.760 -0.578 RESID 36 (A): CB 19.265 19.265 19.393 -0.128 RESID 36 (A): H 8.238 8.238 8.305 -0.067 RESID 37 (R): N 123.068 123.068 124.273 -1.205 RESID 37 (R): HA 3.816 3.816 4.028 -0.212 RESID 37 (R): CA 59.838 59.838 59.001 0.837 RESID 37 (R): CB 29.932 29.932 30.398 -0.466 RESID 37 (R): H 8.820 8.820 8.944 -0.124 RESID 38 (S): N 112.348 112.348 113.663 -1.315 RESID 38 (S): HA 4.178 4.178 4.313 -0.135 RESID 38 (S): C 178.315 178.315 176.179 2.136 RESID 38 (S): CA 60.772 60.772 61.217 -0.445 RESID 38 (S): CB 62.061 62.061 61.674 0.387 RESID 38 (S): H 8.517 8.517 8.406 0.111 RESID 39 (T): N 117.311 117.311 115.539 1.772 RESID 39 (T): HA 4.025 4.025 4.108 -0.083 RESID 39 (T): C 175.203 175.203 175.787 -0.584 RESID 39 (T): CA 64.904 64.904 64.468 0.436 RESID 39 (T): CB 68.726 68.726 68.166 0.560 RESID 39 (T): H 7.231 7.231 7.582 -0.351 RESID 40 (L): N 118.713 118.713 121.466 -2.753 RESID 40 (L): HA 4.031 4.031 3.919 0.112 RESID 40 (L): C 177.743 177.743 178.204 -0.461 RESID 40 (L): CA 56.063 56.063 56.929 -0.866 RESID 40 (L): CB 42.294 42.294 41.400 0.894 RESID 40 (L): H 7.552 7.552 7.570 -0.018 RESID 41 (D): N 119.468 119.468 118.840 0.628 RESID 41 (D): HA 4.497 4.497 4.405 0.092 RESID 41 (D): C 177.111 177.111 177.504 -0.393 RESID 41 (D): CA 56.594 56.594 56.805 -0.211 RESID 41 (D): CB 39.954 39.954 41.392 -1.438 RESID 41 (D): H 8.153 8.153 7.669 0.484 RESID 42 (V): N 111.960 111.960 110.464 1.496 RESID 42 (V): HA 4.328 4.328 4.589 -0.261 RESID 42 (V): C 175.994 175.994 175.996 -0.002 RESID 42 (V): CA 60.742 60.742 60.873 -0.131 RESID 42 (V): CB 32.741 32.741 32.436 0.305 RESID 42 (V): H 7.293 7.293 7.876 -0.583 RESID 43 (A): N 124.575 124.575 125.422 -0.847 RESID 43 (A): HA 4.326 4.326 3.940 0.386 RESID 43 (A): C 177.972 177.972 178.973 -1.001 RESID 43 (A): CA 53.078 53.078 56.097 -3.019 RESID 43 (A): CB 19.451 19.451 18.514 0.937 RESID 43 (A): H 7.626 7.626 8.124 -0.498 RESID 44 (D): N 119.810 119.810 117.116 2.694 RESID 44 (D): HA 4.060 4.060 4.228 -0.168 RESID 44 (D): C 179.346 179.346 178.018 1.328 RESID 44 (D): CA 58.324 58.324 56.854 1.470 RESID 44 (D): CB 31.932 31.932 40.096 -8.164 RESID 44 (D): H 8.002 8.002 8.807 -0.805 RESID 45 (R): N 123.564 123.564 118.614 4.950 RESID 45 (R): HA 3.769 3.769 4.296 -0.527 RESID 45 (R): C 177.492 177.492 178.774 -1.282 RESID 45 (R): CA 60.809 60.809 58.144 2.665 RESID 45 (R): CB 33.014 33.014 30.260 2.754 RESID 45 (R): H 8.611 8.611 7.558 1.053 RESID 46 (T): N 118.315 118.315 111.985 6.330 RESID 46 (T): HA 4.051 4.051 4.316 -0.265 RESID 46 (T): C 179.947 179.947 176.311 3.636 RESID 46 (T): CA 59.605 59.605 65.041 -5.436 RESID 46 (T): CB 32.375 32.375 69.217 -36.842 RESID 46 (T): H 8.182 8.182 7.849 0.333 RESID 47 (E): N 118.691 118.691 122.036 -3.345 RESID 47 (E): HA 4.022 4.022 4.242 -0.220 RESID 47 (E): C 179.758 179.758 178.973 0.785 RESID 47 (E): CB 29.199 29.199 29.229 -0.030 RESID 47 (E): H 8.117 8.117 7.667 0.450 RESID 48 (L): N 120.020 120.020 121.159 -1.139 RESID 48 (L): HA 3.759 3.759 3.991 -0.232 RESID 48 (L): C 177.474 177.474 178.661 -1.187 RESID 48 (L): CA 58.574 58.574 57.786 0.788 RESID 48 (L): CB 41.602 41.602 41.661 -0.059 RESID 48 (L): H 8.355 8.355 8.284 0.071 RESID 49 (A): N 120.164 120.164 121.305 -1.141 RESID 49 (A): HA 3.689 3.689 3.915 -0.226 RESID 49 (A): C 178.552 178.552 179.072 -0.520 RESID 49 (A): CA 56.129 56.129 55.309 0.820 RESID 49 (A): CB 17.636 17.636 17.932 -0.296 RESID 49 (A): H 8.224 8.224 7.787 0.437 RESID 50 (D): N 115.824 115.824 118.512 -2.688 RESID 50 (D): HA 4.418 4.418 4.364 0.054 RESID 50 (D): C 179.108 179.108 178.248 0.860 RESID 50 (D): CA 57.921 57.921 56.980 0.941 RESID 50 (D): CB 39.763 39.763 41.133 -1.370 RESID 50 (D): H 8.041 8.041 7.641 0.400 RESID 51 (H): N 117.866 117.866 119.984 -2.118 RESID 51 (H): HA 4.465 4.465 4.219 0.246 RESID 51 (H): CA 58.490 58.490 59.862 -1.372 RESID 51 (H): CB 28.065 28.065 30.135 -2.070 RESID 51 (H): H 8.541 8.541 8.215 0.326 RESID 52 (L): N 120.279 120.279 117.867 2.412 RESID 52 (L): HA 3.626 3.626 4.044 -0.418 RESID 52 (L): C 178.488 178.488 178.334 0.154 RESID 52 (L): CA 58.380 58.380 57.969 0.410 RESID 52 (L): CB 39.431 39.431 40.818 -1.387 RESID 52 (L): H 8.529 8.529 7.834 0.695 RESID 53 (I): N 119.478 119.478 118.287 1.191 RESID 53 (I): HA 3.439 3.439 3.780 -0.341 RESID 53 (I): C 178.798 178.798 178.407 0.391 RESID 53 (I): CA 64.985 64.985 64.588 0.397 RESID 53 (I): CB 37.653 37.653 37.168 0.485 RESID 53 (I): H 8.069 8.069 7.440 0.629 RESID 54 (Q): N 119.904 119.904 118.760 1.144 RESID 54 (Q): HA 4.020 4.020 4.060 -0.040 RESID 54 (Q): C 177.668 177.668 177.142 0.526 RESID 54 (Q): CA 58.660 58.660 58.371 0.289 RESID 54 (Q): CB 28.489 28.489 28.702 -0.213 RESID 54 (Q): H 8.382 8.382 7.945 0.437 RESID 55 (S): N 110.647 110.647 114.299 -3.652 RESID 55 (S): HA 4.353 4.353 4.235 0.118 RESID 55 (S): C 175.910 175.910 175.754 0.156 RESID 55 (S): CA 61.019 61.019 59.696 1.323 RESID 55 (S): CB 63.997 63.997 64.119 -0.122 RESID 55 (S): H 7.623 7.623 7.526 0.097 RESID 56 (A): N 118.590 118.590 122.245 -3.655 RESID 56 (A): HA 4.725 4.725 4.644 0.081 RESID 56 (A): C 178.537 178.537 176.865 1.672 RESID 56 (A): CA 52.712 52.712 52.216 0.496 RESID 56 (A): CB 21.762 21.762 21.127 0.635 RESID 56 (A): H 7.908 7.908 7.825 0.083 RESID 57 (G): N 109.060 109.060 106.797 2.263 RESID 57 (G): C 174.410 174.410 173.971 0.439 RESID 57 (G): CA 44.231 44.231 44.635 -0.404 RESID 57 (G): H 7.996 7.996 7.517 0.479 RESID 58 (A): N 123.460 123.460 123.716 -0.256 RESID 58 (A): HA 4.006 4.006 4.106 -0.100 RESID 58 (A): C 177.285 177.285 179.012 -1.727 RESID 58 (A): CA 57.081 57.081 54.557 2.524 RESID 58 (A): CB 19.206 19.206 18.977 0.229 RESID 58 (A): H 8.710 8.710 8.610 0.100 RESID 59 (A): N 118.918 118.918 119.804 -0.886 RESID 59 (A): HA 2.947 2.947 4.081 -1.134 RESID 59 (A): C 181.017 181.017 179.337 1.680 RESID 59 (A): CA 55.393 55.393 54.772 0.622 RESID 59 (A): CB 18.030 18.030 17.915 0.115 RESID 59 (A): H 8.272 8.272 8.713 -0.441 RESID 60 (S): N 112.905 112.905 113.786 -0.881 RESID 60 (S): HA 4.130 4.130 4.187 -0.057 RESID 60 (S): C 176.246 176.246 176.446 -0.200 RESID 60 (S): CA 60.601 60.601 61.240 -0.639 RESID 60 (S): CB 62.796 62.796 62.727 0.069 RESID 60 (S): H 8.218 8.218 8.110 0.108 RESID 61 (A): N 121.207 121.207 124.441 -3.234 RESID 61 (A): HA 4.156 4.156 4.195 -0.039 RESID 61 (A): C 179.639 179.639 179.679 -0.040 RESID 61 (A): CA 55.655 55.655 54.846 0.808 RESID 61 (A): CB 18.550 18.550 18.498 0.052 RESID 61 (A): H 8.583 8.583 7.435 1.148 RESID 62 (V): N 116.024 116.024 117.607 -1.583 RESID 62 (V): HA 3.673 3.673 3.626 0.047 RESID 62 (V): C 177.567 177.567 177.963 -0.396 RESID 62 (V): CA 67.903 67.903 66.290 1.613 RESID 62 (V): CB 31.553 31.553 31.842 -0.289 RESID 62 (V): H 7.517 7.517 7.980 -0.463 RESID 63 (T): N 117.797 117.797 112.755 5.042 RESID 63 (T): HA 4.318 4.318 4.270 0.048 RESID 63 (T): C 176.800 176.800 176.583 0.217 RESID 63 (T): CA 68.590 68.590 65.285 3.305 RESID 63 (T): CB 67.818 67.818 68.856 -1.038 RESID 63 (T): H 8.007 8.007 7.700 0.307 RESID 64 (K): N 121.300 121.300 121.679 -0.379 RESID 64 (K): HA 3.897 3.897 4.174 -0.277 RESID 64 (K): C 178.721 178.721 178.521 0.200 RESID 64 (K): CA 59.942 59.942 58.437 1.505 RESID 64 (K): CB 34.238 34.238 31.215 3.023 RESID 64 (K): H 8.771 8.771 7.665 1.106 RESID 65 (A): N 121.115 121.115 122.437 -1.322 RESID 65 (A): HA 4.052 4.052 4.250 -0.198 RESID 65 (A): C 178.759 178.759 179.424 -0.665 RESID 65 (A): CA 56.050 56.050 54.981 1.069 RESID 65 (A): CB 18.244 18.244 18.294 -0.050 RESID 65 (A): H 8.598 8.598 8.349 0.249 RESID 66 (I): N 118.735 118.735 118.444 0.291 RESID 66 (I): HA 3.649 3.649 3.835 -0.186 RESID 66 (I): C 177.252 177.252 177.678 -0.426 RESID 66 (I): CA 67.959 67.959 64.140 3.819 RESID 66 (I): CB 38.049 38.049 36.948 1.101 RESID 66 (I): H 8.657 8.657 7.642 1.015 RESID 67 (N): N 117.463 117.463 118.822 -1.359 RESID 67 (N): HA 4.407 4.407 4.744 -0.337 RESID 67 (N): C 178.095 178.095 178.232 -0.137 RESID 67 (N): CA 56.569 56.569 56.592 -0.023 RESID 67 (N): CB 38.381 38.381 38.471 -0.090 RESID 67 (N): H 7.525 7.525 7.753 -0.228 RESID 68 (I): N 120.886 120.886 119.932 0.954 RESID 68 (I): HA 3.246 3.246 3.783 -0.537 RESID 68 (I): C 177.540 177.540 177.798 -0.258 RESID 68 (I): CA 66.216 66.216 64.794 1.422 RESID 68 (I): CB 37.416 37.416 38.132 -0.716 RESID 68 (I): H 8.170 8.170 7.496 0.674 RESID 69 (F): N 117.836 117.836 119.941 -2.105 RESID 69 (F): HA 4.398 4.398 4.273 0.125 RESID 69 (F): C 178.279 178.279 177.396 0.883 RESID 69 (F): CA 62.837 62.837 61.754 1.083 RESID 69 (F): CB 37.994 37.994 39.372 -1.378 RESID 69 (F): H 8.963 8.963 8.413 0.550 RESID 70 (Q): N 118.145 118.145 118.771 -0.626 RESID 70 (Q): HA 4.142 4.142 3.881 0.261 RESID 70 (Q): C 180.057 180.057 177.982 2.075 RESID 70 (Q): CA 59.786 59.786 58.711 1.075 RESID 70 (Q): CB 27.673 27.673 28.388 -0.715 RESID 70 (Q): H 8.480 8.480 8.526 -0.046 RESID 71 (K): N 123.368 123.368 117.792 5.576 RESID 71 (K): HA 3.925 3.925 4.026 -0.101 RESID 71 (K): C 178.755 178.755 177.471 1.284 RESID 71 (K): CA 59.502 59.502 58.415 1.087 RESID 71 (K): CB 32.028 32.028 32.127 -0.099 RESID 71 (K): H 8.099 8.099 7.566 0.533 RESID 72 (L): N 117.830 117.830 117.630 0.200 RESID 72 (L): HA 3.992 3.992 4.174 -0.182 RESID 72 (L): C 175.462 175.462 176.450 -0.988 RESID 72 (L): CA 55.069 55.069 55.541 -0.472 RESID 72 (L): CB 42.155 42.155 42.875 -0.720 RESID 72 (L): H 7.866 7.866 7.388 0.478 RESID 73 (N): N 113.996 113.996 113.481 0.515 RESID 73 (N): HA 4.339 4.339 4.550 -0.211 RESID 73 (N): C 175.753 175.753 174.924 0.829 RESID 73 (N): CA 54.474 54.474 53.566 0.908 RESID 73 (N): CB 37.479 37.479 40.925 -3.446 RESID 73 (N): H 8.026 8.026 7.729 0.297 RESID 74 (Y): N 122.244 122.244 119.050 3.194 RESID 74 (Y): HA 5.277 5.277 4.775 0.502 RESID 74 (Y): C 177.548 177.548 174.858 2.690 RESID 74 (Y): CA 54.059 54.059 56.699 -2.640 RESID 74 (Y): CB 35.376 35.376 37.988 -2.612 RESID 74 (Y): H 8.613 8.613 7.296 1.317 RESID 75 (M): N 117.619 117.619 122.330 -4.711 RESID 75 (M): HA 4.275 4.275 3.955 0.320 RESID 75 (M): C 178.716 178.716 176.032 2.684 RESID 75 (M): CA 57.231 57.231 59.306 -2.075 RESID 75 (M): CB 30.304 30.304 32.435 -2.131 RESID 75 (M): H 7.722 7.722 8.121 -0.399 RESID 76 (H): N 117.559 117.559 117.400 0.159 RESID 76 (H): HA 4.467 4.467 4.427 0.040 RESID 76 (H): CA 58.997 58.997 59.205 -0.208 RESID 76 (H): CB 27.437 27.437 29.693 -2.256 RESID 76 (H): H 8.865 8.865 8.544 0.321 RESID 77 (I): N 119.750 119.750 120.406 -0.656 RESID 77 (I): HA 3.584 3.584 3.744 -0.160 RESID 77 (I): C 177.168 177.168 177.944 -0.776 RESID 77 (I): CA 64.204 64.204 63.940 0.264 RESID 77 (I): CB 37.800 37.800 37.771 0.029 RESID 77 (I): H 7.356 7.356 7.899 -0.543 RESID 78 (A): N 120.662 120.662 121.975 -1.313 RESID 78 (A): HA 3.930 3.930 3.914 0.016 RESID 78 (A): C 178.936 178.936 178.589 0.347 RESID 78 (A): CA 56.421 56.421 55.538 0.883 RESID 78 (A): CB 18.987 18.987 18.226 0.761 RESID 78 (A): H 8.054 8.054 8.495 -0.441 RESID 79 (N): N 114.176 114.176 116.622 -2.446 RESID 79 (N): HA 4.444 4.444 4.596 -0.152 RESID 79 (N): C 177.625 177.625 177.362 0.263 RESID 79 (N): CA 56.051 56.051 56.343 -0.292 RESID 79 (N): CB 38.224 38.224 38.326 -0.102 RESID 79 (N): H 8.531 8.531 7.793 0.738 RESID 80 (A): N 123.670 123.670 121.324 2.346 RESID 80 (A): HA 4.128 4.128 4.129 -0.001 RESID 80 (A): C 180.727 180.727 179.429 1.298 RESID 80 (A): CA 55.162 55.162 54.435 0.727 RESID 80 (A): CB 18.262 18.262 18.445 -0.183 RESID 80 (A): H 7.822 7.822 7.555 0.267 RESID 81 (L): N 120.065 120.065 119.403 0.662 RESID 81 (L): HA 3.992 3.992 4.070 -0.078 RESID 81 (L): C 177.550 177.550 178.791 -1.241 RESID 81 (L): CA 57.873 57.873 57.371 0.502 RESID 81 (L): CB 42.339 42.339 42.024 0.315 RESID 81 (L): H 8.526 8.526 7.353 1.173 RESID 82 (E): N 119.844 119.844 118.658 1.186 RESID 82 (E): HA 3.995 3.995 3.966 0.029 RESID 82 (E): C 178.510 178.510 178.899 -0.389 RESID 82 (E): CA 59.671 59.671 59.088 0.583 RESID 82 (E): CB 28.804 28.804 28.784 0.020 RESID 82 (E): H 8.429 8.429 8.753 -0.324 RESID 83 (E): N 118.585 118.585 120.994 -2.409 RESID 83 (E): HA 4.054 4.054 4.088 -0.034 RESID 83 (E): C 179.516 179.516 178.511 1.005 RESID 83 (E): CA 59.904 59.904 58.495 1.409 RESID 83 (E): CB 28.959 28.959 29.240 -0.281 RESID 83 (E): H 8.138 8.138 8.004 0.134 RESID 84 (K): N 119.135 119.135 119.094 0.041 RESID 84 (K): HA 4.120 4.120 4.062 0.058 RESID 84 (K): CA 59.708 59.708 58.834 0.875 RESID 84 (K): H 8.690 8.690 7.749 0.941 RESID 85 (K): N 118.012 118.012 119.756 -1.744 RESID 85 (K): HA 4.457 4.457 4.058 0.399 RESID 85 (K): H 8.109 8.109 7.756 0.353 RESID 86 (K): N 119.839 119.839 116.789 3.050 RESID 86 (K): HA 3.918 3.918 4.146 -0.228 RESID 86 (K): CA 63.298 63.298 58.956 4.342 RESID 86 (K): H 8.577 8.577 7.630 0.947 RESID 87 (E): N 119.674 119.674 119.381 0.293 RESID 87 (E): HA 3.991 3.991 4.152 -0.161 RESID 87 (E): CA 59.239 59.239 58.108 1.131 RESID 87 (E): CB 29.112 29.112 29.790 -0.678 RESID 87 (E): H 8.402 8.402 7.884 0.518 RESID 88 (A): N 121.869 121.869 122.308 -0.439 RESID 88 (A): HA 4.082 4.082 3.810 0.272 RESID 88 (A): C 179.999 179.999 179.439 0.560 RESID 88 (A): CA 54.938 54.938 54.741 0.197 RESID 88 (A): CB 18.417 18.417 17.594 0.823 RESID 88 (A): H 8.043 8.043 7.425 0.618 RESID 89 (E): N 115.931 115.931 117.921 -1.990 RESID 89 (E): HA 4.004 4.004 3.809 0.195 RESID 89 (E): C 178.454 178.454 179.181 -0.727 RESID 89 (E): CA 58.394 58.394 59.453 -1.059 RESID 89 (E): CB 29.144 29.144 29.340 -0.197 RESID 89 (E): H 8.058 8.058 7.837 0.221 RESID 90 (R): N 119.607 119.607 117.977 1.630 RESID 90 (R): HA 4.183 4.183 4.102 0.081 RESID 90 (R): C 177.870 177.870 178.526 -0.656 RESID 90 (R): CA 58.265 58.265 58.382 -0.117 RESID 90 (R): CB 30.249 30.249 29.720 0.529 RESID 90 (R): H 7.791 7.791 7.685 0.106 RESID 91 (K): N 118.638 118.638 118.276 0.362 RESID 91 (K): HA 4.197 4.197 4.045 0.152 RESID 91 (K): C 177.087 177.087 177.461 -0.374 RESID 91 (K): CA 57.606 57.606 58.832 -1.226 RESID 91 (K): CB 32.620 32.620 32.222 0.398 RESID 91 (K): H 7.709 7.709 7.430 0.279 RESID 92 (L): N 119.640 119.640 115.912 3.728 RESID 92 (L): HA 4.329 4.329 4.355 -0.026 RESID 92 (L): C 177.464 177.464 177.505 -0.041 RESID 92 (L): CA 55.618 55.618 54.456 1.162 RESID 92 (L): CB 42.355 42.355 42.687 -0.332 RESID 92 (L): H 7.766 7.766 7.241 0.525 RESID 93 (M): N 119.121 119.121 117.412 1.709 RESID 93 (M): HA 4.570 4.570 4.466 0.104 RESID 93 (M): C 176.224 176.224 176.871 -0.647 RESID 93 (M): CA 55.648 55.648 55.395 0.253 RESID 93 (M): CB 32.978 32.978 33.553 -0.575 RESID 93 (M): H 7.973 7.973 7.499 0.474 RESID 94 (T): N 114.125 114.125 116.149 -2.024 RESID 94 (T): HA 4.375 4.375 4.175 0.200 RESID 94 (T): C 173.550 173.550 173.870 -0.320 RESID 94 (T): CA 61.682 61.682 62.586 -0.904 RESID 94 (T): CB 70.027 70.027 69.619 0.408 RESID 94 (T): H 8.025 8.025 7.784 0.241 N HA C CA CB H RESID 3 (S): -2.686 0.042 0.188 -0.595 0.149 -0.317 RESID 4 (E): 0.220 -0.060 ----- 0.756 -1.212 0.307 RESID 5 (Y): -0.441 0.235 ----- -0.466 -0.788 0.726 RESID 6 (R): 1.677 -0.147 -0.641 1.344 0.688 -0.003 RESID 7 (E): -4.692 0.052 0.147 0.162 -0.586 0.202 RESID 8 (M): -2.711 0.287 -0.413 0.223 -0.614 0.537 RESID 9 (L): 2.501 0.138 -1.071 1.193 0.663 0.640 RESID 10 (L): 0.333 0.244 -2.981 0.794 1.981 0.560 RESID 11 (L): -1.138 0.217 0.688 -0.062 1.064 1.150 RESID 12 (T): -4.536 0.197 -1.953 -1.626 0.139 -0.020 RESID 13 (G): 16.806 ----- -2.766 1.150 ----- -0.809 RESID 14 (L): -0.877 -0.033 0.469 0.219 0.685 1.308 RESID 15 (D): 0.103 -0.071 -0.156 -0.021 -2.981 1.180 RESID 16 (H): -2.437 -0.038 ----- 0.179 -0.688 -0.015 RESID 17 (I): -1.853 0.038 1.200 0.162 -1.438 -0.259 RESID 18 (T): 2.237 0.009 -0.831 -0.299 1.017 0.315 RESID 19 (E): -1.804 -0.013 ----- 0.112 -0.249 -0.008 RESID 20 (E): ----- -0.004 0.600 0.492 -0.007 ----- RESID 21 (E): 1.389 0.037 0.148 0.875 0.549 -0.045 RESID 22 (L): 0.752 0.052 0.255 -0.535 -0.308 1.075 RESID 23 (K): 1.995 -0.161 0.531 1.403 0.219 0.157 RESID 24 (R): -1.350 -0.040 -0.220 -0.252 -0.476 -0.126 RESID 25 (F): 0.701 -0.395 0.202 0.139 0.335 0.453 RESID 26 (K): -0.824 -0.173 -2.066 1.376 0.767 0.868 RESID 27 (Y): -2.742 -0.107 1.352 0.579 -0.865 -0.037 RESID 28 (F): -0.197 0.282 1.868 -0.273 0.871 -0.109 RESID 29 (A): 3.263 -0.142 0.249 1.501 -1.852 0.914 RESID 30 (L): -2.907 -0.867 1.562 4.588 2.469 -0.178 RESID 31 (T): 11.810 0.118 0.911 -0.014 -0.458 -0.811 RESID 32 (E): 1.286 -0.044 -0.495 0.158 1.840 -0.691 RESID 33 (F): -3.142 0.012 ----- -1.747 1.372 0.775 RESID 34 (Q): ----- 0.286 -0.649 -0.063 0.040 -0.213 RESID 35 (I): 0.420 0.401 -2.267 -1.883 3.147 -0.670 RESID 36 (A): -3.776 -0.016 0.664 -0.578 -0.128 -0.067 RESID 37 (R): -1.205 -0.212 ----- 0.837 -0.466 -0.124 RESID 38 (S): -1.315 -0.135 2.136 -0.445 0.387 0.111 RESID 39 (T): 1.772 -0.083 -0.584 0.436 0.560 -0.351 RESID 40 (L): -2.753 0.112 -0.461 -0.866 0.894 -0.018 RESID 41 (D): 0.628 0.092 -0.393 -0.211 -1.438 0.484 RESID 42 (V): 1.496 -0.261 -0.002 -0.131 0.305 -0.583 RESID 43 (A): -0.847 0.386 -1.001 -3.019 0.937 -0.498 RESID 44 (D): 2.694 -0.168 1.328 1.470 -8.164 -0.805 RESID 45 (R): 4.950 -0.527 -1.282 2.665 2.754 1.053 RESID 46 (T): 6.330 -0.265 3.636 -5.436 -36.842 0.333 RESID 47 (E): -3.345 -0.220 0.785 ----- -0.030 0.450 RESID 48 (L): -1.139 -0.232 -1.187 0.788 -0.059 0.071 RESID 49 (A): -1.141 -0.226 -0.520 0.820 -0.296 0.437 RESID 50 (D): -2.688 0.054 0.860 0.941 -1.370 0.400 RESID 51 (H): -2.118 0.246 ----- -1.372 -2.070 0.326 RESID 52 (L): 2.412 -0.418 0.154 0.410 -1.387 0.695 RESID 53 (I): 1.191 -0.341 0.391 0.397 0.485 0.629 RESID 54 (Q): 1.144 -0.040 0.526 0.289 -0.213 0.437 RESID 55 (S): -3.652 0.118 0.156 1.323 -0.122 0.097 RESID 56 (A): -3.655 0.081 1.672 0.496 0.635 0.083 RESID 57 (G): 2.263 ----- 0.439 -0.404 ----- 0.479 RESID 58 (A): -0.256 -0.100 -1.727 2.524 0.229 0.100 RESID 59 (A): -0.886 -1.134 1.680 0.622 0.115 -0.441 RESID 60 (S): -0.881 -0.057 -0.200 -0.639 0.069 0.108 RESID 61 (A): -3.234 -0.039 -0.040 0.808 0.052 1.148 RESID 62 (V): -1.583 0.047 -0.396 1.613 -0.289 -0.463 RESID 63 (T): 5.042 0.048 0.217 3.305 -1.038 0.307 RESID 64 (K): -0.379 -0.277 0.200 1.505 3.023 1.106 RESID 65 (A): -1.322 -0.198 -0.665 1.069 -0.050 0.249 RESID 66 (I): 0.291 -0.186 -0.426 3.819 1.101 1.015 RESID 67 (N): -1.359 -0.337 -0.137 -0.023 -0.090 -0.228 RESID 68 (I): 0.954 -0.537 -0.258 1.422 -0.716 0.674 RESID 69 (F): -2.105 0.125 0.883 1.083 -1.378 0.550 RESID 70 (Q): -0.626 0.261 2.075 1.075 -0.715 -0.046 RESID 71 (K): 5.576 -0.101 1.284 1.087 -0.099 0.533 RESID 72 (L): 0.200 -0.182 -0.988 -0.472 -0.720 0.478 RESID 73 (N): 0.515 -0.211 0.829 0.908 -3.446 0.297 RESID 74 (Y): 3.194 0.502 2.690 -2.640 -2.612 1.317 RESID 75 (M): -4.711 0.320 2.684 -2.075 -2.131 -0.399 RESID 76 (H): 0.159 0.040 ----- -0.208 -2.256 0.321 RESID 77 (I): -0.656 -0.160 -0.776 0.264 0.029 -0.543 RESID 78 (A): -1.313 0.016 0.347 0.883 0.761 -0.441 RESID 79 (N): -2.446 -0.152 0.263 -0.292 -0.102 0.738 RESID 80 (A): 2.346 -0.001 1.298 0.727 -0.183 0.267 RESID 81 (L): 0.662 -0.078 -1.241 0.502 0.315 1.173 RESID 82 (E): 1.186 0.029 -0.389 0.583 0.020 -0.324 RESID 83 (E): -2.409 -0.034 1.005 1.409 -0.281 0.134 RESID 84 (K): 0.041 0.058 ----- 0.875 ----- 0.941 RESID 85 (K): -1.744 0.399 ----- ----- ----- 0.353 RESID 86 (K): 3.050 -0.228 ----- 4.342 ----- 0.947 RESID 87 (E): 0.293 -0.161 ----- 1.131 -0.678 0.518 RESID 88 (A): -0.439 0.272 0.560 0.197 0.823 0.618 RESID 89 (E): -1.990 0.195 -0.727 -1.059 -0.197 0.221 RESID 90 (R): 1.630 0.081 -0.656 -0.117 0.529 0.106 RESID 91 (K): 0.362 0.152 -0.374 -1.226 0.398 0.279 RESID 92 (L): 3.728 -0.026 -0.041 1.162 -0.332 0.525 RESID 93 (M): 1.709 0.104 -0.647 0.253 -0.575 0.474 RESID 94 (T): -2.024 0.200 -0.320 -0.904 0.408 0.241 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 91 Average Difference: -0.097 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 95 Average Difference: 0.033 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 81 Average Difference: -0.098 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.449 ppm Count: 91 Average Difference: -0.362 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 4.185 ppm Count: 88 Average Difference: 0.575 +/- 4.169 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 92 Average Difference: -0.249 +/- 0.524 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 122.529 -2.761 RESID 2 (E): HA 4.020 4.020 4.137 -0.117 RESID 2 (E): C 178.535 178.535 177.840 0.695 RESID 2 (E): CA 60.749 60.749 59.526 1.222 RESID 2 (E): CB 29.107 29.107 29.081 0.026 RESID 2 (E): H 8.426 8.426 8.964 -0.538 RESID 3 (S): N 113.553 113.553 116.111 -2.558 RESID 3 (S): HA 4.235 4.235 4.210 0.025 RESID 3 (S): C 176.578 176.578 176.567 0.011 RESID 3 (S): CA 61.448 61.448 61.989 -0.541 RESID 3 (S): CB 62.746 62.746 62.590 0.156 RESID 3 (S): H 8.151 8.151 8.453 -0.302 RESID 4 (E): N 122.599 122.599 121.613 0.986 RESID 4 (E): HA 4.077 4.077 4.108 -0.031 RESID 4 (E): CA 59.416 59.416 59.051 0.365 RESID 4 (E): CB 28.261 28.261 29.604 -1.343 RESID 4 (E): H 8.051 8.051 7.788 0.263 RESID 5 (Y): N 119.991 119.991 120.175 -0.184 RESID 5 (Y): HA 4.472 4.472 4.211 0.261 RESID 5 (Y): CA 60.913 60.913 60.914 -0.001 RESID 5 (Y): CB 37.953 37.953 38.371 -0.418 RESID 5 (Y): H 8.339 8.339 7.427 0.912 RESID 6 (R): N 120.010 120.010 117.519 2.491 RESID 6 (R): HA 3.759 3.759 3.839 -0.080 RESID 6 (R): C 177.365 177.365 178.145 -0.780 RESID 6 (R): CA 60.661 60.661 58.991 1.670 RESID 6 (R): CB 30.338 30.338 29.703 0.634 RESID 6 (R): H 8.202 8.202 8.003 0.199 RESID 7 (E): N 116.287 116.287 121.241 -4.954 RESID 7 (E): HA 4.050 4.050 4.061 -0.011 RESID 7 (E): C 178.544 178.544 178.400 0.144 RESID 7 (E): CA 59.414 59.414 59.007 0.407 RESID 7 (E): CB 29.023 29.023 29.785 -0.762 RESID 7 (E): H 8.165 8.165 8.071 0.094 RESID 8 (M): N 116.181 116.181 119.847 -3.666 RESID 8 (M): HA 4.411 4.411 4.169 0.242 RESID 8 (M): C 177.616 177.616 177.610 0.006 RESID 8 (M): CA 59.067 59.067 57.544 1.523 RESID 8 (M): CB 32.089 32.089 32.436 -0.347 RESID 8 (M): H 8.168 8.168 7.963 0.205 RESID 9 (L): N 122.056 122.056 118.945 3.111 RESID 9 (L): HA 3.981 3.981 3.922 0.059 RESID 9 (L): C 177.211 177.211 178.288 -1.077 RESID 9 (L): CA 58.501 58.501 57.342 1.159 RESID 9 (L): CB 42.298 42.298 41.595 0.703 RESID 9 (L): H 7.883 7.883 7.350 0.533 RESID 10 (L): N 117.952 117.952 118.245 -0.293 RESID 10 (L): HA 3.954 3.954 3.927 0.027 RESID 10 (L): C 176.132 176.132 178.909 -2.777 RESID 10 (L): CA 58.392 58.392 57.233 1.159 RESID 10 (L): CB 43.732 43.732 41.441 2.291 RESID 10 (L): H 8.011 8.011 7.297 0.714 RESID 11 (L): N 116.301 116.301 119.147 -2.846 RESID 11 (L): HA 4.150 4.150 3.917 0.233 RESID 11 (L): C 179.384 179.384 178.624 0.760 RESID 11 (L): CA 57.940 57.940 57.912 0.028 RESID 11 (L): CB 41.667 41.667 41.600 0.067 RESID 11 (L): H 8.916 8.916 7.893 1.023 RESID 12 (T): N 112.429 112.429 115.803 -3.374 RESID 12 (T): HA 4.148 4.148 3.952 0.196 RESID 12 (T): C 174.055 174.055 175.890 -1.835 RESID 12 (T): CA 65.127 65.127 66.331 -1.204 RESID 12 (T): CB 68.421 68.421 68.369 0.052 RESID 12 (T): H 7.753 7.753 8.140 -0.387 RESID 13 (G): N 124.320 124.320 108.178 16.142 RESID 13 (G): C 173.259 173.259 175.660 -2.401 RESID 13 (G): CA 46.434 46.434 45.456 0.978 RESID 13 (G): H 7.019 7.019 7.494 -0.475 RESID 14 (L): N 121.922 121.922 121.276 0.646 RESID 14 (L): HA 3.916 3.916 4.085 -0.169 RESID 14 (L): C 178.842 178.842 178.660 0.182 RESID 14 (L): CA 58.050 58.050 57.748 0.302 RESID 14 (L): CB 41.826 41.826 41.227 0.599 RESID 14 (L): H 8.941 8.941 7.418 1.523 RESID 15 (D): N 115.417 115.417 115.425 -0.008 RESID 15 (D): HA 4.499 4.499 4.589 -0.090 RESID 15 (D): C 175.905 175.905 176.488 -0.583 RESID 15 (D): CA 54.805 54.805 55.436 -0.631 RESID 15 (D): CB 37.826 37.826 41.003 -3.177 RESID 15 (D): H 9.012 9.012 7.887 1.125 RESID 16 (H): N 114.840 114.840 116.994 -2.154 RESID 16 (H): HA 4.734 4.734 4.653 0.081 RESID 16 (H): CA 55.572 55.572 56.572 -1.000 RESID 16 (H): CB 29.222 29.222 32.530 -3.308 RESID 16 (H): H 7.807 7.807 7.833 -0.026 RESID 17 (I): N 111.347 111.347 117.445 -6.098 RESID 17 (I): HA 4.961 4.961 4.561 0.400 RESID 17 (I): C 176.154 176.154 176.204 -0.050 RESID 17 (I): CA 59.512 59.512 60.112 -0.600 RESID 17 (I): CB 39.674 39.674 39.520 0.154 RESID 17 (I): H 7.041 7.041 7.846 -0.805 RESID 18 (T): N 114.804 114.804 112.633 2.171 RESID 18 (T): HA 4.384 4.384 4.484 -0.100 RESID 18 (T): C 174.991 174.991 175.713 -0.722 RESID 18 (T): CA 61.063 61.063 60.618 0.445 RESID 18 (T): CB 71.227 71.227 70.859 0.368 RESID 18 (T): H 8.672 8.672 8.513 0.159 RESID 19 (E): N 119.385 119.385 121.367 -1.982 RESID 19 (E): HA 4.032 4.032 3.981 0.051 RESID 19 (E): CA 59.872 59.872 59.635 0.237 RESID 19 (E): CB 28.951 28.951 28.902 0.049 RESID 19 (E): H 8.886 8.886 8.884 0.002 RESID 20 (E): HA 4.090 4.090 4.073 0.017 RESID 20 (E): C 179.664 179.664 179.099 0.565 RESID 20 (E): CA 59.595 59.595 58.929 0.666 RESID 20 (E): CB 29.043 29.043 28.983 0.060 RESID 21 (E): N 120.346 120.346 119.792 0.554 RESID 21 (E): HA 4.270 4.270 4.136 0.134 RESID 21 (E): C 179.079 179.079 178.851 0.228 RESID 21 (E): CA 58.518 58.518 58.167 0.351 RESID 21 (E): CB 29.885 29.885 29.742 0.143 RESID 21 (E): H 7.611 7.611 7.601 0.010 RESID 22 (L): N 122.508 122.508 121.655 0.853 RESID 22 (L): HA 4.132 4.132 4.056 0.076 RESID 22 (L): C 178.698 178.698 178.143 0.555 RESID 22 (L): CA 57.861 57.861 58.407 -0.546 RESID 22 (L): CB 41.720 41.720 42.053 -0.333 RESID 22 (L): H 9.016 9.016 8.044 0.972 RESID 23 (K): N 119.162 119.162 117.422 1.740 RESID 23 (K): HA 3.986 3.986 4.037 -0.051 RESID 23 (K): C 179.624 179.624 179.364 0.260 RESID 23 (K): CA 60.691 60.691 59.731 0.960 RESID 23 (K): CB 32.394 32.394 32.053 0.341 RESID 23 (K): H 7.777 7.777 7.647 0.130 RESID 24 (R): N 119.502 119.502 119.119 0.383 RESID 24 (R): HA 4.201 4.201 4.135 0.066 RESID 24 (R): C 178.260 178.260 178.825 -0.565 RESID 24 (R): CA 59.232 59.232 59.098 0.134 RESID 24 (R): CB 29.794 29.794 30.035 -0.241 RESID 24 (R): H 7.397 7.397 7.518 -0.121 RESID 25 (F): N 120.567 120.567 121.875 -1.308 RESID 25 (F): HA 3.868 3.868 4.312 -0.444 RESID 25 (F): C 177.302 177.302 177.032 0.270 RESID 25 (F): CA 62.181 62.181 61.602 0.579 RESID 25 (F): CB 39.543 39.543 39.079 0.464 RESID 25 (F): H 8.798 8.798 8.003 0.795 RESID 26 (K): N 117.901 117.901 118.735 -0.834 RESID 26 (K): HA 3.674 3.674 3.803 -0.129 RESID 26 (K): C 177.118 177.118 179.171 -2.053 RESID 26 (K): CA 60.962 60.962 58.898 2.064 RESID 26 (K): CB 33.039 33.039 31.888 1.151 RESID 26 (K): H 8.841 8.841 7.886 0.955 RESID 27 (Y): N 118.480 118.480 121.233 -2.753 RESID 27 (Y): HA 4.156 4.156 4.238 -0.082 RESID 27 (Y): C 178.460 178.460 177.370 1.090 RESID 27 (Y): CA 61.457 61.457 61.318 0.139 RESID 27 (Y): CB 37.747 37.747 38.682 -0.935 RESID 27 (Y): H 7.645 7.645 7.771 -0.126 RESID 28 (F): N 117.525 117.525 118.833 -1.308 RESID 28 (F): HA 4.246 4.246 4.105 0.141 RESID 28 (F): C 178.827 178.827 176.374 2.453 RESID 28 (F): CA 60.802 60.802 60.494 0.308 RESID 28 (F): CB 40.077 40.077 39.784 0.293 RESID 28 (F): H 7.741 7.741 7.770 -0.029 RESID 29 (A): N 123.372 123.372 120.151 3.221 RESID 29 (A): HA 3.973 3.973 4.221 -0.248 RESID 29 (A): C 178.340 178.340 177.953 0.387 RESID 29 (A): CA 55.322 55.322 53.696 1.626 RESID 29 (A): CB 17.204 17.204 19.209 -2.005 RESID 29 (A): H 8.840 8.840 8.022 0.818 RESID 30 (L): N 117.039 117.039 119.728 -2.689 RESID 30 (L): HA 4.039 4.039 4.908 -0.869 RESID 30 (L): C 178.373 178.373 176.793 1.580 RESID 30 (L): CA 58.344 58.344 53.380 4.964 RESID 30 (L): CB 41.927 41.927 39.317 2.610 RESID 30 (L): H 7.443 7.443 7.639 -0.196 RESID 31 (T): N 125.874 125.874 114.442 11.432 RESID 31 (T): HA 4.228 4.228 4.140 0.088 RESID 31 (T): C 176.282 176.282 175.531 0.751 RESID 31 (T): CA 63.328 63.328 63.184 0.145 RESID 31 (T): CB 69.170 69.170 69.583 -0.413 RESID 31 (T): H 7.014 7.014 7.930 -0.916 RESID 32 (E): N 120.558 120.558 120.147 0.411 RESID 32 (E): HA 4.152 4.152 4.142 0.010 RESID 32 (E): C 175.968 175.968 176.559 -0.591 RESID 32 (E): CA 57.781 57.781 57.744 0.037 RESID 32 (E): CB 31.061 31.061 29.093 1.968 RESID 32 (E): H 7.808 7.808 8.632 -0.824 RESID 33 (F): N 114.045 114.045 117.909 -3.864 RESID 33 (F): HA 4.470 4.470 4.583 -0.113 RESID 33 (F): CA 57.498 57.498 58.269 -0.770 RESID 33 (F): CB 40.543 40.543 39.033 1.510 RESID 33 (F): H 8.390 8.390 7.520 0.870 RESID 34 (Q): HA 4.270 4.270 3.953 0.317 RESID 34 (Q): C 174.516 174.516 175.072 -0.556 RESID 34 (Q): CA 56.154 56.154 56.070 0.084 RESID 34 (Q): CB 26.321 26.321 26.703 -0.382 RESID 34 (Q): H 7.968 7.968 8.170 -0.202 RESID 35 (I): N 119.653 119.653 122.097 -2.444 RESID 35 (I): HA 4.371 4.371 3.892 0.479 RESID 35 (I): C 173.592 173.592 176.280 -2.688 RESID 35 (I): CA 59.410 59.410 61.602 -2.192 RESID 35 (I): CB 41.757 41.757 38.368 3.389 RESID 35 (I): H 7.455 7.455 8.188 -0.733 RESID 36 (A): N 126.668 126.668 129.295 -2.627 RESID 36 (A): HA 4.268 4.268 4.311 -0.043 RESID 36 (A): C 178.784 178.784 178.359 0.425 RESID 36 (A): CA 52.182 52.182 52.396 -0.214 RESID 36 (A): CB 19.265 19.265 19.687 -0.422 RESID 36 (A): H 8.238 8.238 8.270 -0.032 RESID 37 (R): N 123.068 123.068 122.596 0.472 RESID 37 (R): HA 3.816 3.816 4.125 -0.309 RESID 37 (R): CA 59.838 59.838 58.376 1.462 RESID 37 (R): CB 29.932 29.932 30.300 -0.368 RESID 37 (R): H 8.820 8.820 8.817 0.003 RESID 38 (S): N 112.348 112.348 114.401 -2.053 RESID 38 (S): HA 4.178 4.178 4.450 -0.272 RESID 38 (S): C 178.315 178.315 175.750 2.565 RESID 38 (S): CA 60.772 60.772 60.873 -0.101 RESID 38 (S): CB 62.061 62.061 62.749 -0.688 RESID 38 (S): H 8.517 8.517 8.357 0.160 RESID 39 (T): N 117.311 117.311 116.400 0.911 RESID 39 (T): HA 4.025 4.025 4.161 -0.136 RESID 39 (T): C 175.203 175.203 175.779 -0.576 RESID 39 (T): CA 64.904 64.904 64.194 0.710 RESID 39 (T): CB 68.726 68.726 68.447 0.279 RESID 39 (T): H 7.231 7.231 7.723 -0.492 RESID 40 (L): N 118.713 118.713 120.425 -1.712 RESID 40 (L): HA 4.031 4.031 3.999 0.032 RESID 40 (L): C 177.743 177.743 178.149 -0.406 RESID 40 (L): CA 56.063 56.063 56.946 -0.883 RESID 40 (L): CB 42.294 42.294 41.161 1.133 RESID 40 (L): H 7.552 7.552 7.312 0.240 RESID 41 (D): N 119.468 119.468 119.084 0.384 RESID 41 (D): HA 4.497 4.497 4.459 0.038 RESID 41 (D): C 177.111 177.111 177.537 -0.426 RESID 41 (D): CA 56.594 56.594 56.851 -0.257 RESID 41 (D): CB 39.954 39.954 41.436 -1.482 RESID 41 (D): H 8.153 8.153 7.665 0.488 RESID 42 (V): N 111.960 111.960 112.103 -0.143 RESID 42 (V): HA 4.328 4.328 4.746 -0.418 RESID 42 (V): C 175.994 175.994 176.117 -0.123 RESID 42 (V): CA 60.742 60.742 60.770 -0.028 RESID 42 (V): CB 32.741 32.741 32.261 0.480 RESID 42 (V): H 7.293 7.293 7.747 -0.454 RESID 43 (A): N 124.575 124.575 124.639 -0.064 RESID 43 (A): HA 4.326 4.326 3.937 0.389 RESID 43 (A): C 177.972 177.972 178.955 -0.983 RESID 43 (A): CA 53.078 53.078 55.732 -2.654 RESID 43 (A): CB 19.451 19.451 18.213 1.238 RESID 43 (A): H 7.626 7.626 8.027 -0.401 RESID 44 (D): N 119.810 119.810 117.195 2.615 RESID 44 (D): HA 4.060 4.060 4.262 -0.202 RESID 44 (D): C 179.346 179.346 178.107 1.239 RESID 44 (D): CA 58.324 58.324 56.903 1.421 RESID 44 (D): CB 31.932 31.932 40.094 -8.162 RESID 44 (D): H 8.002 8.002 8.846 -0.844 RESID 45 (R): N 123.564 123.564 118.619 4.945 RESID 45 (R): HA 3.769 3.769 4.286 -0.517 RESID 45 (R): C 177.492 177.492 178.667 -1.175 RESID 45 (R): CA 60.809 60.809 58.026 2.783 RESID 45 (R): CB 33.014 33.014 29.870 3.144 RESID 45 (R): H 8.611 8.611 7.559 1.052 RESID 46 (T): N 118.315 118.315 113.087 5.228 RESID 46 (T): HA 4.051 4.051 4.241 -0.190 RESID 46 (T): C 179.947 179.947 176.498 3.449 RESID 46 (T): CA 59.605 59.605 64.803 -5.198 RESID 46 (T): CB 32.375 32.375 69.062 -36.688 RESID 46 (T): H 8.182 8.182 7.673 0.509 RESID 47 (E): N 118.691 118.691 121.643 -2.952 RESID 47 (E): HA 4.022 4.022 4.200 -0.178 RESID 47 (E): C 179.758 179.758 179.050 0.708 RESID 47 (E): CB 29.199 29.199 29.551 -0.352 RESID 47 (E): H 8.117 8.117 7.700 0.417 RESID 48 (L): N 120.020 120.020 120.635 -0.615 RESID 48 (L): HA 3.759 3.759 3.901 -0.142 RESID 48 (L): C 177.474 177.474 178.983 -1.509 RESID 48 (L): CA 58.574 58.574 58.345 0.229 RESID 48 (L): CB 41.602 41.602 41.697 -0.095 RESID 48 (L): H 8.355 8.355 8.495 -0.140 RESID 49 (A): N 120.164 120.164 120.841 -0.677 RESID 49 (A): HA 3.689 3.689 3.831 -0.142 RESID 49 (A): C 178.552 178.552 179.252 -0.700 RESID 49 (A): CA 56.129 56.129 55.362 0.767 RESID 49 (A): CB 17.636 17.636 17.855 -0.219 RESID 49 (A): H 8.224 8.224 7.942 0.282 RESID 50 (D): N 115.824 115.824 117.744 -1.920 RESID 50 (D): HA 4.418 4.418 4.347 0.071 RESID 50 (D): C 179.108 179.108 177.795 1.313 RESID 50 (D): CA 57.921 57.921 56.835 1.086 RESID 50 (D): CB 39.763 39.763 40.881 -1.118 RESID 50 (D): H 8.041 8.041 7.667 0.374 RESID 51 (H): N 117.866 117.866 120.031 -2.165 RESID 51 (H): HA 4.465 4.465 4.241 0.224 RESID 51 (H): CA 58.490 58.490 59.776 -1.286 RESID 51 (H): CB 28.065 28.065 30.180 -2.115 RESID 51 (H): H 8.541 8.541 8.018 0.523 RESID 52 (L): N 120.279 120.279 118.518 1.761 RESID 52 (L): HA 3.626 3.626 3.822 -0.196 RESID 52 (L): C 178.488 178.488 178.364 0.124 RESID 52 (L): CA 58.380 58.380 58.150 0.230 RESID 52 (L): CB 39.431 39.431 40.709 -1.278 RESID 52 (L): H 8.529 8.529 8.226 0.303 RESID 53 (I): N 119.478 119.478 118.396 1.082 RESID 53 (I): HA 3.439 3.439 3.872 -0.433 RESID 53 (I): C 178.798 178.798 178.613 0.185 RESID 53 (I): CA 64.985 64.985 64.311 0.674 RESID 53 (I): CB 37.653 37.653 37.389 0.265 RESID 53 (I): H 8.069 8.069 7.395 0.674 RESID 54 (Q): N 119.904 119.904 116.577 3.327 RESID 54 (Q): HA 4.020 4.020 4.034 -0.014 RESID 54 (Q): C 177.668 177.668 177.702 -0.034 RESID 54 (Q): CA 58.660 58.660 57.694 0.966 RESID 54 (Q): CB 28.489 28.489 27.906 0.583 RESID 54 (Q): H 8.382 8.382 7.843 0.539 RESID 55 (S): N 110.647 110.647 114.572 -3.925 RESID 55 (S): HA 4.353 4.353 4.359 -0.006 RESID 55 (S): C 175.910 175.910 174.984 0.926 RESID 55 (S): CA 61.019 61.019 60.486 0.533 RESID 55 (S): CB 63.997 63.997 63.607 0.390 RESID 55 (S): H 7.623 7.623 7.564 0.059 RESID 56 (A): N 118.590 118.590 119.698 -1.108 RESID 56 (A): HA 4.725 4.725 4.493 0.232 RESID 56 (A): C 178.537 178.537 176.239 2.298 RESID 56 (A): CA 52.712 52.712 52.319 0.393 RESID 56 (A): CB 21.762 21.762 21.044 0.718 RESID 56 (A): H 7.908 7.908 7.431 0.477 RESID 57 (G): N 109.060 109.060 106.381 2.679 RESID 57 (G): C 174.410 174.410 174.044 0.366 RESID 57 (G): CA 44.231 44.231 45.192 -0.961 RESID 57 (G): H 7.996 7.996 7.365 0.631 RESID 58 (A): N 123.460 123.460 123.282 0.178 RESID 58 (A): HA 4.006 4.006 4.105 -0.099 RESID 58 (A): C 177.285 177.285 179.389 -2.104 RESID 58 (A): CA 57.081 57.081 54.766 2.315 RESID 58 (A): CB 19.206 19.206 18.919 0.287 RESID 58 (A): H 8.710 8.710 8.469 0.241 RESID 59 (A): N 118.918 118.918 120.173 -1.255 RESID 59 (A): HA 2.947 2.947 4.336 -1.389 RESID 59 (A): C 181.017 181.017 179.837 1.180 RESID 59 (A): CA 55.393 55.393 54.696 0.697 RESID 59 (A): CB 18.030 18.030 18.346 -0.316 RESID 59 (A): H 8.272 8.272 8.463 -0.191 RESID 60 (S): N 112.905 112.905 114.115 -1.210 RESID 60 (S): HA 4.130 4.130 4.225 -0.095 RESID 60 (S): C 176.246 176.246 176.422 -0.176 RESID 60 (S): CA 60.601 60.601 61.401 -0.799 RESID 60 (S): CB 62.796 62.796 63.064 -0.268 RESID 60 (S): H 8.218 8.218 8.378 -0.160 RESID 61 (A): N 121.207 121.207 123.834 -2.627 RESID 61 (A): HA 4.156 4.156 4.088 0.068 RESID 61 (A): C 179.639 179.639 179.342 0.297 RESID 61 (A): CA 55.655 55.655 54.788 0.867 RESID 61 (A): CB 18.550 18.550 18.587 -0.037 RESID 61 (A): H 8.583 8.583 7.439 1.144 RESID 62 (V): N 116.024 116.024 117.538 -1.514 RESID 62 (V): HA 3.673 3.673 3.567 0.106 RESID 62 (V): C 177.567 177.567 177.953 -0.386 RESID 62 (V): CA 67.903 67.903 66.184 1.719 RESID 62 (V): CB 31.553 31.553 31.684 -0.131 RESID 62 (V): H 7.517 7.517 7.746 -0.229 RESID 63 (T): N 117.797 117.797 112.883 4.914 RESID 63 (T): HA 4.318 4.318 4.235 0.083 RESID 63 (T): C 176.800 176.800 176.574 0.226 RESID 63 (T): CA 68.590 68.590 65.239 3.351 RESID 63 (T): CB 67.818 67.818 68.913 -1.095 RESID 63 (T): H 8.007 8.007 7.674 0.333 RESID 64 (K): N 121.300 121.300 122.054 -0.754 RESID 64 (K): HA 3.897 3.897 4.244 -0.347 RESID 64 (K): C 178.721 178.721 178.442 0.279 RESID 64 (K): CA 59.942 59.942 58.427 1.515 RESID 64 (K): CB 34.238 34.238 31.137 3.101 RESID 64 (K): H 8.771 8.771 7.579 1.192 RESID 65 (A): N 121.115 121.115 122.478 -1.363 RESID 65 (A): HA 4.052 4.052 4.246 -0.194 RESID 65 (A): C 178.759 178.759 179.457 -0.698 RESID 65 (A): CA 56.050 56.050 54.955 1.095 RESID 65 (A): CB 18.244 18.244 18.234 0.010 RESID 65 (A): H 8.598 8.598 8.252 0.346 RESID 66 (I): N 118.735 118.735 118.002 0.733 RESID 66 (I): HA 3.649 3.649 3.825 -0.176 RESID 66 (I): C 177.252 177.252 177.927 -0.675 RESID 66 (I): CA 67.959 67.959 63.996 3.963 RESID 66 (I): CB 38.049 38.049 37.155 0.894 RESID 66 (I): H 8.657 8.657 7.796 0.860 RESID 67 (N): N 117.463 117.463 118.401 -0.938 RESID 67 (N): HA 4.407 4.407 4.765 -0.358 RESID 67 (N): C 178.095 178.095 178.194 -0.099 RESID 67 (N): CA 56.569 56.569 56.845 -0.276 RESID 67 (N): CB 38.381 38.381 38.392 -0.011 RESID 67 (N): H 7.525 7.525 7.731 -0.206 RESID 68 (I): N 120.886 120.886 120.838 0.048 RESID 68 (I): HA 3.246 3.246 3.753 -0.507 RESID 68 (I): C 177.540 177.540 177.582 -0.042 RESID 68 (I): CA 66.216 66.216 65.101 1.115 RESID 68 (I): CB 37.416 37.416 38.259 -0.843 RESID 68 (I): H 8.170 8.170 7.569 0.601 RESID 69 (F): N 117.836 117.836 119.768 -1.932 RESID 69 (F): HA 4.398 4.398 4.286 0.112 RESID 69 (F): C 178.279 178.279 177.188 1.091 RESID 69 (F): CA 62.837 62.837 61.724 1.113 RESID 69 (F): CB 37.994 37.994 39.486 -1.492 RESID 69 (F): H 8.963 8.963 8.436 0.527 RESID 70 (Q): N 118.145 118.145 118.511 -0.366 RESID 70 (Q): HA 4.142 4.142 3.754 0.388 RESID 70 (Q): C 180.057 180.057 177.792 2.265 RESID 70 (Q): CA 59.786 59.786 58.487 1.299 RESID 70 (Q): CB 27.673 27.673 28.290 -0.617 RESID 70 (Q): H 8.480 8.480 8.315 0.165 RESID 71 (K): N 123.368 123.368 119.319 4.049 RESID 71 (K): HA 3.925 3.925 4.059 -0.134 RESID 71 (K): C 178.755 178.755 177.470 1.285 RESID 71 (K): CA 59.502 59.502 58.433 1.069 RESID 71 (K): CB 32.028 32.028 32.268 -0.240 RESID 71 (K): H 8.099 8.099 7.490 0.609 RESID 72 (L): N 117.830 117.830 117.341 0.489 RESID 72 (L): HA 3.992 3.992 4.129 -0.137 RESID 72 (L): C 175.462 175.462 177.484 -2.022 RESID 72 (L): CA 55.069 55.069 56.183 -1.114 RESID 72 (L): CB 42.155 42.155 42.257 -0.102 RESID 72 (L): H 7.866 7.866 7.109 0.757 RESID 73 (N): N 113.996 113.996 113.698 0.298 RESID 73 (N): HA 4.339 4.339 4.535 -0.196 RESID 73 (N): C 175.753 175.753 174.797 0.956 RESID 73 (N): CA 54.474 54.474 53.635 0.839 RESID 73 (N): CB 37.479 37.479 41.178 -3.699 RESID 73 (N): H 8.026 8.026 7.499 0.527 RESID 74 (Y): N 122.244 122.244 118.968 3.276 RESID 74 (Y): HA 5.277 5.277 4.906 0.371 RESID 74 (Y): C 177.548 177.548 175.240 2.308 RESID 74 (Y): CA 54.059 54.059 56.767 -2.708 RESID 74 (Y): CB 35.376 35.376 38.108 -2.732 RESID 74 (Y): H 8.613 8.613 7.168 1.445 RESID 75 (M): N 117.619 117.619 119.916 -2.297 RESID 75 (M): HA 4.275 4.275 4.064 0.211 RESID 75 (M): C 178.716 178.716 175.919 2.797 RESID 75 (M): CA 57.231 57.231 58.918 -1.687 RESID 75 (M): CB 30.304 30.304 32.133 -1.829 RESID 75 (M): H 7.722 7.722 8.042 -0.320 RESID 76 (H): N 117.559 117.559 119.275 -1.716 RESID 76 (H): HA 4.467 4.467 4.467 -0.000 RESID 76 (H): CA 58.997 58.997 58.852 0.145 RESID 76 (H): CB 27.437 27.437 30.277 -2.840 RESID 76 (H): H 8.865 8.865 7.900 0.965 RESID 77 (I): N 119.750 119.750 120.278 -0.528 RESID 77 (I): HA 3.584 3.584 3.702 -0.118 RESID 77 (I): C 177.168 177.168 177.266 -0.098 RESID 77 (I): CA 64.204 64.204 63.485 0.719 RESID 77 (I): CB 37.800 37.800 37.933 -0.133 RESID 77 (I): H 7.356 7.356 7.667 -0.311 RESID 78 (A): N 120.662 120.662 121.320 -0.658 RESID 78 (A): HA 3.930 3.930 3.921 0.009 RESID 78 (A): C 178.936 178.936 178.748 0.188 RESID 78 (A): CA 56.421 56.421 55.335 1.086 RESID 78 (A): CB 18.987 18.987 18.226 0.761 RESID 78 (A): H 8.054 8.054 7.979 0.075 RESID 79 (N): N 114.176 114.176 116.988 -2.812 RESID 79 (N): HA 4.444 4.444 4.499 -0.055 RESID 79 (N): C 177.625 177.625 176.848 0.777 RESID 79 (N): CA 56.051 56.051 55.937 0.114 RESID 79 (N): CB 38.224 38.224 37.887 0.337 RESID 79 (N): H 8.531 8.531 7.879 0.652 RESID 80 (A): N 123.670 123.670 120.785 2.885 RESID 80 (A): HA 4.128 4.128 4.436 -0.308 RESID 80 (A): C 180.727 180.727 180.010 0.717 RESID 80 (A): CA 55.162 55.162 53.922 1.240 RESID 80 (A): CB 18.262 18.262 18.725 -0.463 RESID 80 (A): H 7.822 7.822 7.357 0.465 RESID 81 (L): N 120.065 120.065 120.560 -0.495 RESID 81 (L): HA 3.992 3.992 3.993 -0.001 RESID 81 (L): C 177.550 177.550 178.533 -0.983 RESID 81 (L): CA 57.873 57.873 57.546 0.327 RESID 81 (L): CB 42.339 42.339 41.874 0.465 RESID 81 (L): H 8.526 8.526 7.481 1.045 RESID 82 (E): N 119.844 119.844 118.405 1.439 RESID 82 (E): HA 3.995 3.995 3.970 0.024 RESID 82 (E): C 178.510 178.510 178.623 -0.113 RESID 82 (E): CA 59.671 59.671 59.168 0.503 RESID 82 (E): CB 28.804 28.804 28.783 0.021 RESID 82 (E): H 8.429 8.429 8.136 0.292 RESID 83 (E): N 118.585 118.585 120.480 -1.895 RESID 83 (E): HA 4.054 4.054 4.088 -0.034 RESID 83 (E): C 179.516 179.516 178.817 0.699 RESID 83 (E): CA 59.904 59.904 58.704 1.200 RESID 83 (E): CB 28.959 28.959 28.983 -0.024 RESID 83 (E): H 8.138 8.138 7.810 0.328 RESID 84 (K): N 119.135 119.135 119.868 -0.733 RESID 84 (K): HA 4.120 4.120 4.039 0.081 RESID 84 (K): CA 59.708 59.708 58.526 1.182 RESID 84 (K): H 8.690 8.690 7.842 0.848 RESID 85 (K): N 118.012 118.012 118.644 -0.632 RESID 85 (K): HA 4.457 4.457 3.968 0.489 RESID 85 (K): H 8.109 8.109 7.759 0.350 RESID 86 (K): N 119.839 119.839 117.950 1.889 RESID 86 (K): HA 3.918 3.918 4.120 -0.202 RESID 86 (K): CA 63.298 63.298 58.837 4.461 RESID 86 (K): H 8.577 8.577 7.808 0.769 RESID 87 (E): N 119.674 119.674 118.264 1.410 RESID 87 (E): HA 3.991 3.991 4.153 -0.162 RESID 87 (E): CA 59.239 59.239 58.274 0.965 RESID 87 (E): CB 29.112 29.112 29.400 -0.288 RESID 87 (E): H 8.402 8.402 7.656 0.746 RESID 88 (A): N 121.869 121.869 122.487 -0.618 RESID 88 (A): HA 4.082 4.082 3.859 0.223 RESID 88 (A): C 179.999 179.999 179.157 0.842 RESID 88 (A): CA 54.938 54.938 54.564 0.374 RESID 88 (A): CB 18.417 18.417 17.567 0.850 RESID 88 (A): H 8.043 8.043 7.649 0.394 RESID 89 (E): N 115.931 115.931 117.803 -1.872 RESID 89 (E): HA 4.004 4.004 3.836 0.168 RESID 89 (E): C 178.454 178.454 179.578 -1.124 RESID 89 (E): CA 58.394 58.394 59.237 -0.843 RESID 89 (E): CB 29.144 29.144 29.295 -0.151 RESID 89 (E): H 8.058 8.058 7.834 0.224 RESID 90 (R): N 119.607 119.607 117.265 2.342 RESID 90 (R): HA 4.183 4.183 4.186 -0.003 RESID 90 (R): C 177.870 177.870 178.453 -0.583 RESID 90 (R): CA 58.265 58.265 58.314 -0.049 RESID 90 (R): CB 30.249 30.249 29.840 0.409 RESID 90 (R): H 7.791 7.791 7.766 0.025 RESID 91 (K): N 118.638 118.638 119.024 -0.386 RESID 91 (K): HA 4.197 4.197 4.134 0.063 RESID 91 (K): C 177.087 177.087 176.688 0.399 RESID 91 (K): CA 57.606 57.606 58.027 -0.421 RESID 91 (K): CB 32.620 32.620 32.287 0.333 RESID 91 (K): H 7.709 7.709 7.677 0.032 RESID 92 (L): N 119.640 119.640 117.842 1.798 RESID 92 (L): HA 4.329 4.329 4.374 -0.045 RESID 92 (L): C 177.464 177.464 177.231 0.233 RESID 92 (L): CA 55.618 55.618 54.340 1.278 RESID 92 (L): CB 42.355 42.355 42.113 0.242 RESID 92 (L): H 7.766 7.766 7.221 0.545 RESID 93 (M): N 119.121 119.121 116.485 2.636 RESID 93 (M): HA 4.570 4.570 4.565 0.005 RESID 93 (M): C 176.224 176.224 176.573 -0.349 RESID 93 (M): CA 55.648 55.648 54.348 1.300 RESID 93 (M): CB 32.978 32.978 33.468 -0.490 RESID 93 (M): H 7.973 7.973 7.401 0.572 RESID 94 (T): N 114.125 114.125 115.691 -1.566 RESID 94 (T): HA 4.375 4.375 4.253 0.122 RESID 94 (T): C 173.550 173.550 174.666 -1.116 RESID 94 (T): CA 61.682 61.682 62.206 -0.524 RESID 94 (T): CB 70.027 70.027 69.467 0.560 RESID 94 (T): H 8.025 8.025 7.840 0.185 N HA C CA CB H RESID 3 (S): -2.558 0.025 0.011 -0.541 0.156 -0.302 RESID 4 (E): 0.986 -0.031 ----- 0.365 -1.343 0.263 RESID 5 (Y): -0.184 0.261 ----- -0.001 -0.418 0.912 RESID 6 (R): 2.491 -0.080 -0.780 1.670 0.634 0.199 RESID 7 (E): -4.954 -0.011 0.144 0.407 -0.762 0.094 RESID 8 (M): -3.666 0.242 0.006 1.523 -0.347 0.205 RESID 9 (L): 3.111 0.059 -1.077 1.159 0.703 0.533 RESID 10 (L): -0.293 0.027 -2.777 1.159 2.291 0.714 RESID 11 (L): -2.846 0.233 0.760 0.028 0.067 1.023 RESID 12 (T): -3.374 0.196 -1.835 -1.204 0.052 -0.387 RESID 13 (G): 16.142 ----- -2.401 0.978 ----- -0.475 RESID 14 (L): 0.646 -0.169 0.182 0.302 0.599 1.523 RESID 15 (D): -0.008 -0.090 -0.583 -0.631 -3.177 1.125 RESID 16 (H): -2.154 0.081 ----- -1.000 -3.308 -0.026 RESID 17 (I): -6.098 0.400 -0.050 -0.600 0.154 -0.805 RESID 18 (T): 2.171 -0.100 -0.722 0.445 0.368 0.159 RESID 19 (E): -1.982 0.051 ----- 0.237 0.049 0.002 RESID 20 (E): ----- 0.017 0.565 0.666 0.060 ----- RESID 21 (E): 0.554 0.134 0.228 0.351 0.143 0.010 RESID 22 (L): 0.853 0.076 0.555 -0.546 -0.333 0.972 RESID 23 (K): 1.740 -0.051 0.260 0.960 0.341 0.130 RESID 24 (R): 0.383 0.066 -0.565 0.134 -0.241 -0.121 RESID 25 (F): -1.308 -0.444 0.270 0.579 0.464 0.795 RESID 26 (K): -0.834 -0.129 -2.053 2.064 1.151 0.955 RESID 27 (Y): -2.753 -0.082 1.090 0.139 -0.935 -0.126 RESID 28 (F): -1.308 0.141 2.453 0.308 0.293 -0.029 RESID 29 (A): 3.221 -0.248 0.387 1.626 -2.005 0.818 RESID 30 (L): -2.689 -0.869 1.580 4.964 2.610 -0.196 RESID 31 (T): 11.432 0.088 0.751 0.145 -0.413 -0.916 RESID 32 (E): 0.411 0.010 -0.591 0.037 1.968 -0.824 RESID 33 (F): -3.864 -0.113 ----- -0.770 1.510 0.870 RESID 34 (Q): ----- 0.317 -0.556 0.084 -0.382 -0.202 RESID 35 (I): -2.444 0.479 -2.688 -2.192 3.389 -0.733 RESID 36 (A): -2.627 -0.043 0.425 -0.214 -0.422 -0.032 RESID 37 (R): 0.472 -0.309 ----- 1.462 -0.368 0.003 RESID 38 (S): -2.053 -0.272 2.565 -0.101 -0.688 0.160 RESID 39 (T): 0.911 -0.136 -0.576 0.710 0.279 -0.492 RESID 40 (L): -1.712 0.032 -0.406 -0.883 1.133 0.240 RESID 41 (D): 0.384 0.038 -0.426 -0.257 -1.482 0.488 RESID 42 (V): -0.143 -0.418 -0.123 -0.028 0.480 -0.454 RESID 43 (A): -0.064 0.389 -0.983 -2.654 1.238 -0.401 RESID 44 (D): 2.615 -0.202 1.239 1.421 -8.162 -0.844 RESID 45 (R): 4.945 -0.517 -1.175 2.783 3.144 1.052 RESID 46 (T): 5.228 -0.190 3.449 -5.198 -36.688 0.509 RESID 47 (E): -2.952 -0.178 0.708 ----- -0.352 0.417 RESID 48 (L): -0.615 -0.142 -1.509 0.229 -0.095 -0.140 RESID 49 (A): -0.677 -0.142 -0.700 0.767 -0.219 0.282 RESID 50 (D): -1.920 0.071 1.313 1.086 -1.118 0.374 RESID 51 (H): -2.165 0.224 ----- -1.286 -2.115 0.523 RESID 52 (L): 1.761 -0.196 0.124 0.230 -1.278 0.303 RESID 53 (I): 1.082 -0.433 0.185 0.674 0.265 0.674 RESID 54 (Q): 3.327 -0.014 -0.034 0.966 0.583 0.539 RESID 55 (S): -3.925 -0.006 0.926 0.533 0.390 0.059 RESID 56 (A): -1.108 0.232 2.298 0.393 0.718 0.477 RESID 57 (G): 2.679 ----- 0.366 -0.961 ----- 0.631 RESID 58 (A): 0.178 -0.099 -2.104 2.315 0.287 0.241 RESID 59 (A): -1.255 -1.389 1.180 0.697 -0.316 -0.191 RESID 60 (S): -1.210 -0.095 -0.176 -0.799 -0.268 -0.160 RESID 61 (A): -2.627 0.068 0.297 0.867 -0.037 1.144 RESID 62 (V): -1.514 0.106 -0.386 1.719 -0.131 -0.229 RESID 63 (T): 4.914 0.083 0.226 3.351 -1.095 0.333 RESID 64 (K): -0.754 -0.347 0.279 1.515 3.101 1.192 RESID 65 (A): -1.363 -0.194 -0.698 1.095 0.010 0.346 RESID 66 (I): 0.733 -0.176 -0.675 3.963 0.894 0.860 RESID 67 (N): -0.938 -0.358 -0.099 -0.276 -0.011 -0.206 RESID 68 (I): 0.048 -0.507 -0.042 1.115 -0.843 0.601 RESID 69 (F): -1.932 0.112 1.091 1.113 -1.492 0.527 RESID 70 (Q): -0.366 0.388 2.265 1.299 -0.617 0.165 RESID 71 (K): 4.049 -0.134 1.285 1.069 -0.240 0.609 RESID 72 (L): 0.489 -0.137 -2.022 -1.114 -0.102 0.757 RESID 73 (N): 0.298 -0.196 0.956 0.839 -3.699 0.527 RESID 74 (Y): 3.276 0.371 2.308 -2.708 -2.732 1.445 RESID 75 (M): -2.297 0.211 2.797 -1.687 -1.829 -0.320 RESID 76 (H): -1.716 -0.000 ----- 0.145 -2.840 0.965 RESID 77 (I): -0.528 -0.118 -0.098 0.719 -0.133 -0.311 RESID 78 (A): -0.658 0.009 0.188 1.086 0.761 0.075 RESID 79 (N): -2.812 -0.055 0.777 0.114 0.337 0.652 RESID 80 (A): 2.885 -0.308 0.717 1.240 -0.463 0.465 RESID 81 (L): -0.495 -0.001 -0.983 0.327 0.465 1.045 RESID 82 (E): 1.439 0.024 -0.113 0.503 0.021 0.292 RESID 83 (E): -1.895 -0.034 0.699 1.200 -0.024 0.328 RESID 84 (K): -0.733 0.081 ----- 1.182 ----- 0.848 RESID 85 (K): -0.632 0.489 ----- ----- ----- 0.350 RESID 86 (K): 1.889 -0.202 ----- 4.461 ----- 0.769 RESID 87 (E): 1.410 -0.162 ----- 0.965 -0.288 0.746 RESID 88 (A): -0.618 0.223 0.842 0.374 0.850 0.394 RESID 89 (E): -1.872 0.168 -1.124 -0.843 -0.151 0.224 RESID 90 (R): 2.342 -0.003 -0.583 -0.049 0.409 0.025 RESID 91 (K): -0.386 0.063 0.399 -0.421 0.333 0.032 RESID 92 (L): 1.798 -0.045 0.233 1.278 0.242 0.545 RESID 93 (M): 2.636 0.005 -0.349 1.300 -0.490 0.572 RESID 94 (T): -1.566 0.122 -1.116 -0.524 0.560 0.185 DATA CS_STAT_INFO N RMS: 3.052 ppm Count: 91 Average Difference: -0.019 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 95 Average Difference: 0.035 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 81 Average Difference: -0.085 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.473 ppm Count: 91 Average Difference: -0.452 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 4.197 ppm Count: 88 Average Difference: 0.579 +/- 4.180 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 92 Average Difference: -0.281 +/- 0.531 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 122.674 -2.906 RESID 2 (E): HA 4.020 4.020 4.102 -0.082 RESID 2 (E): C 178.535 178.535 178.420 0.115 RESID 2 (E): CA 60.749 60.749 59.490 1.259 RESID 2 (E): CB 29.107 29.107 29.305 -0.198 RESID 2 (E): H 8.426 8.426 8.807 -0.381 RESID 3 (S): N 113.553 113.553 113.849 -0.296 RESID 3 (S): HA 4.235 4.235 4.236 -0.001 RESID 3 (S): C 176.578 176.578 176.676 -0.098 RESID 3 (S): CA 61.448 61.448 61.318 0.130 RESID 3 (S): CB 62.746 62.746 62.501 0.245 RESID 3 (S): H 8.151 8.151 8.429 -0.278 RESID 4 (E): N 122.599 122.599 121.163 1.436 RESID 4 (E): HA 4.077 4.077 4.134 -0.057 RESID 4 (E): CA 59.416 59.416 59.109 0.307 RESID 4 (E): CB 28.261 28.261 29.441 -1.180 RESID 4 (E): H 8.051 8.051 7.916 0.135 RESID 5 (Y): N 119.991 119.991 120.875 -0.884 RESID 5 (Y): HA 4.472 4.472 4.197 0.275 RESID 5 (Y): CA 60.913 60.913 61.262 -0.349 RESID 5 (Y): CB 37.953 37.953 38.679 -0.727 RESID 5 (Y): H 8.339 8.339 7.906 0.433 RESID 6 (R): N 120.010 120.010 118.345 1.665 RESID 6 (R): HA 3.759 3.759 3.829 -0.070 RESID 6 (R): C 177.365 177.365 178.033 -0.668 RESID 6 (R): CA 60.661 60.661 59.183 1.478 RESID 6 (R): CB 30.338 30.338 29.659 0.679 RESID 6 (R): H 8.202 8.202 8.248 -0.046 RESID 7 (E): N 116.287 116.287 120.860 -4.573 RESID 7 (E): HA 4.050 4.050 3.996 0.054 RESID 7 (E): C 178.544 178.544 178.568 -0.024 RESID 7 (E): CA 59.414 59.414 59.184 0.230 RESID 7 (E): CB 29.023 29.023 29.644 -0.621 RESID 7 (E): H 8.165 8.165 8.081 0.084 RESID 8 (M): N 116.181 116.181 118.950 -2.769 RESID 8 (M): HA 4.411 4.411 4.178 0.233 RESID 8 (M): C 177.616 177.616 178.096 -0.480 RESID 8 (M): CA 59.067 59.067 57.846 1.221 RESID 8 (M): CB 32.089 32.089 32.293 -0.204 RESID 8 (M): H 8.168 8.168 7.764 0.404 RESID 9 (L): N 122.056 122.056 119.980 2.076 RESID 9 (L): HA 3.981 3.981 3.971 0.010 RESID 9 (L): C 177.211 177.211 178.773 -1.562 RESID 9 (L): CA 58.501 58.501 57.634 0.867 RESID 9 (L): CB 42.298 42.298 41.258 1.040 RESID 9 (L): H 7.883 7.883 7.412 0.471 RESID 10 (L): N 117.952 117.952 118.566 -0.614 RESID 10 (L): HA 3.954 3.954 3.887 0.067 RESID 10 (L): C 176.132 176.132 179.327 -3.195 RESID 10 (L): CA 58.392 58.392 57.232 1.160 RESID 10 (L): CB 43.732 43.732 41.083 2.649 RESID 10 (L): H 8.011 8.011 7.637 0.374 RESID 11 (L): N 116.301 116.301 118.112 -1.811 RESID 11 (L): HA 4.150 4.150 4.224 -0.074 RESID 11 (L): C 179.384 179.384 178.917 0.467 RESID 11 (L): CA 57.940 57.940 57.779 0.161 RESID 11 (L): CB 41.667 41.667 41.188 0.479 RESID 11 (L): H 8.916 8.916 8.266 0.650 RESID 12 (T): N 112.429 112.429 111.037 1.392 RESID 12 (T): HA 4.148 4.148 4.038 0.110 RESID 12 (T): C 174.055 174.055 175.384 -1.329 RESID 12 (T): CA 65.127 65.127 64.654 0.473 RESID 12 (T): CB 68.421 68.421 68.213 0.208 RESID 12 (T): H 7.753 7.753 8.006 -0.253 RESID 13 (G): N 124.320 124.320 108.851 15.469 RESID 13 (G): C 173.259 173.259 175.344 -2.085 RESID 13 (G): CA 46.434 46.434 44.935 1.499 RESID 13 (G): H 7.019 7.019 7.811 -0.792 RESID 14 (L): N 121.922 121.922 121.163 0.759 RESID 14 (L): HA 3.916 3.916 4.249 -0.333 RESID 14 (L): C 178.842 178.842 178.006 0.836 RESID 14 (L): CA 58.050 58.050 57.383 0.667 RESID 14 (L): CB 41.826 41.826 41.412 0.414 RESID 14 (L): H 8.941 8.941 7.735 1.206 RESID 15 (D): N 115.417 115.417 115.644 -0.227 RESID 15 (D): HA 4.499 4.499 4.628 -0.129 RESID 15 (D): C 175.905 175.905 176.415 -0.510 RESID 15 (D): CA 54.805 54.805 55.714 -0.909 RESID 15 (D): CB 37.826 37.826 40.858 -3.032 RESID 15 (D): H 9.012 9.012 7.854 1.158 RESID 16 (H): N 114.840 114.840 118.148 -3.308 RESID 16 (H): HA 4.734 4.734 4.697 0.037 RESID 16 (H): CA 55.572 55.572 56.929 -1.357 RESID 16 (H): CB 29.222 29.222 32.218 -2.996 RESID 16 (H): H 7.807 7.807 7.471 0.336 RESID 17 (I): N 111.347 111.347 115.574 -4.227 RESID 17 (I): HA 4.961 4.961 4.582 0.379 RESID 17 (I): C 176.154 176.154 176.071 0.083 RESID 17 (I): CA 59.512 59.512 60.325 -0.813 RESID 17 (I): CB 39.674 39.674 39.968 -0.294 RESID 17 (I): H 7.041 7.041 7.603 -0.562 RESID 18 (T): N 114.804 114.804 112.667 2.137 RESID 18 (T): HA 4.384 4.384 4.389 -0.005 RESID 18 (T): C 174.991 174.991 176.043 -1.052 RESID 18 (T): CA 61.063 61.063 60.886 0.177 RESID 18 (T): CB 71.227 71.227 70.479 0.748 RESID 18 (T): H 8.672 8.672 8.578 0.094 RESID 19 (E): N 119.385 119.385 121.569 -2.184 RESID 19 (E): HA 4.032 4.032 4.022 0.010 RESID 19 (E): CA 59.872 59.872 60.319 -0.447 RESID 19 (E): CB 28.951 28.951 29.056 -0.105 RESID 19 (E): H 8.886 8.886 8.902 -0.016 RESID 20 (E): HA 4.090 4.090 4.111 -0.021 RESID 20 (E): C 179.664 179.664 179.405 0.259 RESID 20 (E): CA 59.595 59.595 59.048 0.547 RESID 20 (E): CB 29.043 29.043 28.869 0.174 RESID 21 (E): N 120.346 120.346 120.532 -0.186 RESID 21 (E): HA 4.270 4.270 4.208 0.062 RESID 21 (E): C 179.079 179.079 178.756 0.323 RESID 21 (E): CA 58.518 58.518 58.269 0.249 RESID 21 (E): CB 29.885 29.885 29.483 0.402 RESID 21 (E): H 7.611 7.611 7.581 0.030 RESID 22 (L): N 122.508 122.508 120.201 2.307 RESID 22 (L): HA 4.132 4.132 4.049 0.083 RESID 22 (L): C 178.698 178.698 178.849 -0.151 RESID 22 (L): CA 57.861 57.861 58.331 -0.470 RESID 22 (L): CB 41.720 41.720 41.661 0.059 RESID 22 (L): H 9.016 9.016 7.876 1.140 RESID 23 (K): N 119.162 119.162 117.128 2.034 RESID 23 (K): HA 3.986 3.986 4.115 -0.129 RESID 23 (K): C 179.624 179.624 178.852 0.772 RESID 23 (K): CA 60.691 60.691 59.280 1.411 RESID 23 (K): CB 32.394 32.394 31.896 0.498 RESID 23 (K): H 7.777 7.777 7.661 0.116 RESID 24 (R): N 119.502 119.502 120.189 -0.687 RESID 24 (R): HA 4.201 4.201 4.117 0.084 RESID 24 (R): C 178.260 178.260 179.164 -0.904 RESID 24 (R): CA 59.232 59.232 59.205 0.027 RESID 24 (R): CB 29.794 29.794 30.130 -0.336 RESID 24 (R): H 7.397 7.397 7.465 -0.068 RESID 25 (F): N 120.567 120.567 120.551 0.016 RESID 25 (F): HA 3.868 3.868 4.446 -0.578 RESID 25 (F): C 177.302 177.302 176.924 0.378 RESID 25 (F): CA 62.181 62.181 60.390 1.791 RESID 25 (F): CB 39.543 39.543 39.253 0.290 RESID 25 (F): H 8.798 8.798 8.334 0.464 RESID 26 (K): N 117.901 117.901 120.268 -2.367 RESID 26 (K): HA 3.674 3.674 3.712 -0.038 RESID 26 (K): C 177.118 177.118 178.779 -1.661 RESID 26 (K): CA 60.962 60.962 58.966 1.996 RESID 26 (K): CB 33.039 33.039 31.995 1.044 RESID 26 (K): H 8.841 8.841 8.037 0.804 RESID 27 (Y): N 118.480 118.480 119.922 -1.442 RESID 27 (Y): HA 4.156 4.156 4.286 -0.130 RESID 27 (Y): C 178.460 178.460 177.122 1.338 RESID 27 (Y): CA 61.457 61.457 61.105 0.353 RESID 27 (Y): CB 37.747 37.747 38.629 -0.882 RESID 27 (Y): H 7.645 7.645 8.179 -0.534 RESID 28 (F): N 117.525 117.525 118.417 -0.892 RESID 28 (F): HA 4.246 4.246 4.092 0.154 RESID 28 (F): C 178.827 178.827 176.235 2.592 RESID 28 (F): CA 60.802 60.802 60.291 0.511 RESID 28 (F): CB 40.077 40.077 39.553 0.524 RESID 28 (F): H 7.741 7.741 7.427 0.314 RESID 29 (A): N 123.372 123.372 120.224 3.148 RESID 29 (A): HA 3.973 3.973 4.216 -0.243 RESID 29 (A): C 178.340 178.340 178.130 0.210 RESID 29 (A): CA 55.322 55.322 53.814 1.508 RESID 29 (A): CB 17.204 17.204 19.186 -1.982 RESID 29 (A): H 8.840 8.840 7.908 0.932 RESID 30 (L): N 117.039 117.039 119.974 -2.935 RESID 30 (L): HA 4.039 4.039 4.831 -0.792 RESID 30 (L): C 178.373 178.373 176.585 1.788 RESID 30 (L): CA 58.344 58.344 53.272 5.072 RESID 30 (L): CB 41.927 41.927 39.359 2.568 RESID 30 (L): H 7.443 7.443 7.696 -0.253 RESID 31 (T): N 125.874 125.874 114.352 11.522 RESID 31 (T): HA 4.228 4.228 3.998 0.230 RESID 31 (T): C 176.282 176.282 175.525 0.757 RESID 31 (T): CA 63.328 63.328 63.501 -0.173 RESID 31 (T): CB 69.170 69.170 69.341 -0.171 RESID 31 (T): H 7.014 7.014 7.840 -0.826 RESID 32 (E): N 120.558 120.558 120.293 0.265 RESID 32 (E): HA 4.152 4.152 4.114 0.038 RESID 32 (E): C 175.968 175.968 176.665 -0.697 RESID 32 (E): CA 57.781 57.781 57.071 0.710 RESID 32 (E): CB 31.061 31.061 29.113 1.948 RESID 32 (E): H 7.808 7.808 8.332 -0.524 RESID 33 (F): N 114.045 114.045 117.222 -3.177 RESID 33 (F): HA 4.470 4.470 4.531 -0.061 RESID 33 (F): CA 57.498 57.498 58.683 -1.185 RESID 33 (F): CB 40.543 40.543 39.030 1.513 RESID 33 (F): H 8.390 8.390 7.402 0.988 RESID 34 (Q): HA 4.270 4.270 3.933 0.337 RESID 34 (Q): C 174.516 174.516 175.010 -0.494 RESID 34 (Q): CA 56.154 56.154 56.105 0.049 RESID 34 (Q): CB 26.321 26.321 26.733 -0.412 RESID 34 (Q): H 7.968 7.968 8.080 -0.112 RESID 35 (I): N 119.653 119.653 120.903 -1.250 RESID 35 (I): HA 4.371 4.371 3.880 0.491 RESID 35 (I): C 173.592 173.592 176.255 -2.663 RESID 35 (I): CA 59.410 59.410 61.590 -2.180 RESID 35 (I): CB 41.757 41.757 38.173 3.584 RESID 35 (I): H 7.455 7.455 8.142 -0.687 RESID 36 (A): N 126.668 126.668 129.480 -2.812 RESID 36 (A): HA 4.268 4.268 4.259 0.009 RESID 36 (A): C 178.784 178.784 178.333 0.451 RESID 36 (A): CA 52.182 52.182 52.866 -0.684 RESID 36 (A): CB 19.265 19.265 19.609 -0.344 RESID 36 (A): H 8.238 8.238 8.490 -0.252 RESID 37 (R): N 123.068 123.068 122.558 0.510 RESID 37 (R): HA 3.816 3.816 4.031 -0.215 RESID 37 (R): CA 59.838 59.838 58.749 1.089 RESID 37 (R): CB 29.932 29.932 29.953 -0.021 RESID 37 (R): H 8.820 8.820 8.733 0.087 RESID 38 (S): N 112.348 112.348 115.918 -3.570 RESID 38 (S): HA 4.178 4.178 4.313 -0.135 RESID 38 (S): C 178.315 178.315 176.376 1.939 RESID 38 (S): CA 60.772 60.772 61.025 -0.253 RESID 38 (S): CB 62.061 62.061 62.477 -0.416 RESID 38 (S): H 8.517 8.517 8.499 0.018 RESID 39 (T): N 117.311 117.311 119.822 -2.511 RESID 39 (T): HA 4.025 4.025 4.044 -0.019 RESID 39 (T): C 175.203 175.203 175.476 -0.273 RESID 39 (T): CA 64.904 64.904 65.434 -0.530 RESID 39 (T): CB 68.726 68.726 68.468 0.258 RESID 39 (T): H 7.231 7.231 7.417 -0.186 RESID 40 (L): N 118.713 118.713 120.442 -1.729 RESID 40 (L): HA 4.031 4.031 3.995 0.036 RESID 40 (L): C 177.743 177.743 177.837 -0.094 RESID 40 (L): CA 56.063 56.063 56.584 -0.520 RESID 40 (L): CB 42.294 42.294 41.429 0.865 RESID 40 (L): H 7.552 7.552 7.588 -0.036 RESID 41 (D): N 119.468 119.468 118.715 0.753 RESID 41 (D): HA 4.497 4.497 4.415 0.082 RESID 41 (D): C 177.111 177.111 177.520 -0.409 RESID 41 (D): CA 56.594 56.594 56.707 -0.113 RESID 41 (D): CB 39.954 39.954 41.545 -1.591 RESID 41 (D): H 8.153 8.153 7.818 0.335 RESID 42 (V): N 111.960 111.960 109.475 2.485 RESID 42 (V): HA 4.328 4.328 4.639 -0.311 RESID 42 (V): C 175.994 175.994 175.782 0.212 RESID 42 (V): CA 60.742 60.742 61.642 -0.900 RESID 42 (V): CB 32.741 32.741 32.990 -0.249 RESID 42 (V): H 7.293 7.293 7.584 -0.291 RESID 43 (A): N 124.575 124.575 124.498 0.077 RESID 43 (A): HA 4.326 4.326 3.912 0.414 RESID 43 (A): C 177.972 177.972 178.977 -1.005 RESID 43 (A): CA 53.078 53.078 55.965 -2.887 RESID 43 (A): CB 19.451 19.451 18.189 1.262 RESID 43 (A): H 7.626 7.626 8.093 -0.467 RESID 44 (D): N 119.810 119.810 117.334 2.476 RESID 44 (D): HA 4.060 4.060 4.301 -0.241 RESID 44 (D): C 179.346 179.346 177.564 1.782 RESID 44 (D): CA 58.324 58.324 56.741 1.583 RESID 44 (D): CB 31.932 31.932 40.077 -8.145 RESID 44 (D): H 8.002 8.002 8.882 -0.880 RESID 45 (R): N 123.564 123.564 118.481 5.083 RESID 45 (R): HA 3.769 3.769 4.311 -0.542 RESID 45 (R): C 177.492 177.492 178.387 -0.895 RESID 45 (R): CA 60.809 60.809 57.764 3.045 RESID 45 (R): CB 33.014 33.014 30.226 2.788 RESID 45 (R): H 8.611 8.611 7.580 1.031 RESID 46 (T): N 118.315 118.315 113.182 5.133 RESID 46 (T): HA 4.051 4.051 4.234 -0.183 RESID 46 (T): C 179.947 179.947 176.278 3.669 RESID 46 (T): CA 59.605 59.605 65.035 -5.430 RESID 46 (T): CB 32.375 32.375 69.166 -36.791 RESID 46 (T): H 8.182 8.182 7.589 0.593 RESID 47 (E): N 118.691 118.691 121.600 -2.909 RESID 47 (E): HA 4.022 4.022 4.188 -0.166 RESID 47 (E): C 179.758 179.758 179.021 0.737 RESID 47 (E): CB 29.199 29.199 29.380 -0.181 RESID 47 (E): H 8.117 8.117 7.650 0.467 RESID 48 (L): N 120.020 120.020 121.193 -1.173 RESID 48 (L): HA 3.759 3.759 3.973 -0.214 RESID 48 (L): C 177.474 177.474 178.898 -1.424 RESID 48 (L): CA 58.574 58.574 57.821 0.753 RESID 48 (L): CB 41.602 41.602 41.743 -0.141 RESID 48 (L): H 8.355 8.355 8.431 -0.076 RESID 49 (A): N 120.164 120.164 120.879 -0.715 RESID 49 (A): HA 3.689 3.689 3.881 -0.192 RESID 49 (A): C 178.552 178.552 179.131 -0.579 RESID 49 (A): CA 56.129 56.129 55.282 0.847 RESID 49 (A): CB 17.636 17.636 17.893 -0.257 RESID 49 (A): H 8.224 8.224 7.772 0.452 RESID 50 (D): N 115.824 115.824 118.546 -2.722 RESID 50 (D): HA 4.418 4.418 4.343 0.075 RESID 50 (D): C 179.108 179.108 178.107 1.001 RESID 50 (D): CA 57.921 57.921 57.062 0.859 RESID 50 (D): CB 39.763 39.763 41.056 -1.294 RESID 50 (D): H 8.041 8.041 7.622 0.419 RESID 51 (H): N 117.866 117.866 120.422 -2.556 RESID 51 (H): HA 4.465 4.465 4.183 0.282 RESID 51 (H): CA 58.490 58.490 59.702 -1.212 RESID 51 (H): CB 28.065 28.065 30.249 -2.184 RESID 51 (H): H 8.541 8.541 8.255 0.286 RESID 52 (L): N 120.279 120.279 116.998 3.281 RESID 52 (L): HA 3.626 3.626 4.051 -0.425 RESID 52 (L): C 178.488 178.488 178.517 -0.029 RESID 52 (L): CA 58.380 58.380 57.842 0.538 RESID 52 (L): CB 39.431 39.431 40.800 -1.369 RESID 52 (L): H 8.529 8.529 7.808 0.721 RESID 53 (I): N 119.478 119.478 118.453 1.025 RESID 53 (I): HA 3.439 3.439 3.840 -0.401 RESID 53 (I): C 178.798 178.798 178.447 0.351 RESID 53 (I): CA 64.985 64.985 64.502 0.483 RESID 53 (I): CB 37.653 37.653 37.343 0.310 RESID 53 (I): H 8.069 8.069 7.337 0.732 RESID 54 (Q): N 119.904 119.904 116.997 2.907 RESID 54 (Q): HA 4.020 4.020 4.018 0.002 RESID 54 (Q): C 177.668 177.668 177.389 0.279 RESID 54 (Q): CA 58.660 58.660 57.736 0.924 RESID 54 (Q): CB 28.489 28.489 28.301 0.188 RESID 54 (Q): H 8.382 8.382 7.694 0.688 RESID 55 (S): N 110.647 110.647 115.060 -4.413 RESID 55 (S): HA 4.353 4.353 4.203 0.150 RESID 55 (S): C 175.910 175.910 174.885 1.025 RESID 55 (S): CA 61.019 61.019 60.586 0.433 RESID 55 (S): CB 63.997 63.997 63.178 0.819 RESID 55 (S): H 7.623 7.623 7.232 0.391 RESID 56 (A): N 118.590 118.590 119.652 -1.062 RESID 56 (A): HA 4.725 4.725 4.489 0.236 RESID 56 (A): C 178.537 178.537 176.398 2.139 RESID 56 (A): CA 52.712 52.712 52.247 0.465 RESID 56 (A): CB 21.762 21.762 20.777 0.985 RESID 56 (A): H 7.908 7.908 7.532 0.376 RESID 57 (G): N 109.060 109.060 106.348 2.712 RESID 57 (G): C 174.410 174.410 173.830 0.580 RESID 57 (G): CA 44.231 44.231 45.332 -1.101 RESID 57 (G): H 7.996 7.996 7.392 0.604 RESID 58 (A): N 123.460 123.460 123.118 0.342 RESID 58 (A): HA 4.006 4.006 4.133 -0.127 RESID 58 (A): C 177.285 177.285 179.415 -2.130 RESID 58 (A): CA 57.081 57.081 54.750 2.331 RESID 58 (A): CB 19.206 19.206 18.961 0.245 RESID 58 (A): H 8.710 8.710 8.488 0.222 RESID 59 (A): N 118.918 118.918 120.125 -1.207 RESID 59 (A): HA 2.947 2.947 4.253 -1.306 RESID 59 (A): C 181.017 181.017 179.832 1.185 RESID 59 (A): CA 55.393 55.393 54.481 0.912 RESID 59 (A): CB 18.030 18.030 17.962 0.068 RESID 59 (A): H 8.272 8.272 8.474 -0.202 RESID 60 (S): N 112.905 112.905 114.274 -1.369 RESID 60 (S): HA 4.130 4.130 4.240 -0.110 RESID 60 (S): C 176.246 176.246 176.803 -0.557 RESID 60 (S): CA 60.601 60.601 61.868 -1.267 RESID 60 (S): CB 62.796 62.796 62.842 -0.046 RESID 60 (S): H 8.218 8.218 8.310 -0.092 RESID 61 (A): N 121.207 121.207 124.131 -2.924 RESID 61 (A): HA 4.156 4.156 4.157 -0.001 RESID 61 (A): C 179.639 179.639 179.864 -0.225 RESID 61 (A): CA 55.655 55.655 54.979 0.676 RESID 61 (A): CB 18.550 18.550 18.347 0.203 RESID 61 (A): H 8.583 8.583 7.410 1.173 RESID 62 (V): N 116.024 116.024 116.850 -0.826 RESID 62 (V): HA 3.673 3.673 3.610 0.063 RESID 62 (V): C 177.567 177.567 177.705 -0.138 RESID 62 (V): CA 67.903 67.903 66.002 1.901 RESID 62 (V): CB 31.553 31.553 31.652 -0.099 RESID 62 (V): H 7.517 7.517 7.712 -0.195 RESID 63 (T): N 117.797 117.797 112.199 5.598 RESID 63 (T): HA 4.318 4.318 4.276 0.042 RESID 63 (T): C 176.800 176.800 176.674 0.126 RESID 63 (T): CA 68.590 68.590 65.218 3.372 RESID 63 (T): CB 67.818 67.818 69.298 -1.480 RESID 63 (T): H 8.007 8.007 7.667 0.340 RESID 64 (K): N 121.300 121.300 121.967 -0.667 RESID 64 (K): HA 3.897 3.897 4.108 -0.211 RESID 64 (K): C 178.721 178.721 178.533 0.188 RESID 64 (K): CA 59.942 59.942 59.106 0.836 RESID 64 (K): CB 34.238 34.238 31.636 2.602 RESID 64 (K): H 8.771 8.771 8.050 0.721 RESID 65 (A): N 121.115 121.115 122.577 -1.462 RESID 65 (A): HA 4.052 4.052 4.256 -0.204 RESID 65 (A): C 178.759 178.759 179.707 -0.948 RESID 65 (A): CA 56.050 56.050 55.017 1.033 RESID 65 (A): CB 18.244 18.244 18.249 -0.005 RESID 65 (A): H 8.598 8.598 8.222 0.376 RESID 66 (I): N 118.735 118.735 116.918 1.817 RESID 66 (I): HA 3.649 3.649 3.832 -0.183 RESID 66 (I): C 177.252 177.252 177.707 -0.455 RESID 66 (I): CA 67.959 67.959 63.385 4.574 RESID 66 (I): CB 38.049 38.049 36.883 1.166 RESID 66 (I): H 8.657 8.657 7.899 0.758 RESID 67 (N): N 117.463 117.463 119.196 -1.733 RESID 67 (N): HA 4.407 4.407 4.801 -0.394 RESID 67 (N): C 178.095 178.095 178.347 -0.252 RESID 67 (N): CA 56.569 56.569 56.128 0.441 RESID 67 (N): CB 38.381 38.381 38.059 0.321 RESID 67 (N): H 7.525 7.525 7.863 -0.338 RESID 68 (I): N 120.886 120.886 120.479 0.407 RESID 68 (I): HA 3.246 3.246 3.845 -0.599 RESID 68 (I): C 177.540 177.540 177.743 -0.203 RESID 68 (I): CA 66.216 66.216 65.012 1.204 RESID 68 (I): CB 37.416 37.416 38.386 -0.970 RESID 68 (I): H 8.170 8.170 7.628 0.542 RESID 69 (F): N 117.836 117.836 119.773 -1.937 RESID 69 (F): HA 4.398 4.398 3.898 0.500 RESID 69 (F): C 178.279 178.279 177.179 1.100 RESID 69 (F): CA 62.837 62.837 61.321 1.516 RESID 69 (F): CB 37.994 37.994 39.028 -1.034 RESID 69 (F): H 8.963 8.963 8.259 0.704 RESID 70 (Q): N 118.145 118.145 118.581 -0.436 RESID 70 (Q): HA 4.142 4.142 3.794 0.348 RESID 70 (Q): C 180.057 180.057 177.707 2.350 RESID 70 (Q): CA 59.786 59.786 58.444 1.342 RESID 70 (Q): CB 27.673 27.673 28.215 -0.542 RESID 70 (Q): H 8.480 8.480 8.338 0.142 RESID 71 (K): N 123.368 123.368 118.393 4.975 RESID 71 (K): HA 3.925 3.925 4.092 -0.167 RESID 71 (K): C 178.755 178.755 177.757 0.998 RESID 71 (K): CA 59.502 59.502 58.389 1.113 RESID 71 (K): CB 32.028 32.028 32.252 -0.224 RESID 71 (K): H 8.099 8.099 7.417 0.682 RESID 72 (L): N 117.830 117.830 118.081 -0.251 RESID 72 (L): HA 3.992 3.992 4.207 -0.215 RESID 72 (L): C 175.462 175.462 177.180 -1.718 RESID 72 (L): CA 55.069 55.069 56.042 -0.973 RESID 72 (L): CB 42.155 42.155 42.419 -0.264 RESID 72 (L): H 7.866 7.866 7.363 0.503 RESID 73 (N): N 113.996 113.996 114.582 -0.586 RESID 73 (N): HA 4.339 4.339 4.452 -0.113 RESID 73 (N): C 175.753 175.753 174.405 1.348 RESID 73 (N): CA 54.474 54.474 53.668 0.806 RESID 73 (N): CB 37.479 37.479 41.075 -3.596 RESID 73 (N): H 8.026 8.026 7.522 0.504 RESID 74 (Y): N 122.244 122.244 119.912 2.332 RESID 74 (Y): HA 5.277 5.277 4.822 0.455 RESID 74 (Y): C 177.548 177.548 175.504 2.044 RESID 74 (Y): CA 54.059 54.059 56.615 -2.556 RESID 74 (Y): CB 35.376 35.376 38.338 -2.962 RESID 74 (Y): H 8.613 8.613 7.211 1.402 RESID 75 (M): N 117.619 117.619 120.684 -3.065 RESID 75 (M): HA 4.275 4.275 4.024 0.251 RESID 75 (M): C 178.716 178.716 175.973 2.743 RESID 75 (M): CA 57.231 57.231 59.438 -2.207 RESID 75 (M): CB 30.304 30.304 32.102 -1.798 RESID 75 (M): H 7.722 7.722 7.983 -0.261 RESID 76 (H): N 117.559 117.559 120.109 -2.550 RESID 76 (H): HA 4.467 4.467 4.626 -0.159 RESID 76 (H): CA 58.997 58.997 59.003 -0.006 RESID 76 (H): CB 27.437 27.437 30.183 -2.746 RESID 76 (H): H 8.865 8.865 8.140 0.725 RESID 77 (I): N 119.750 119.750 119.883 -0.133 RESID 77 (I): HA 3.584 3.584 3.494 0.090 RESID 77 (I): C 177.168 177.168 177.751 -0.583 RESID 77 (I): CA 64.204 64.204 63.859 0.345 RESID 77 (I): CB 37.800 37.800 37.583 0.217 RESID 77 (I): H 7.356 7.356 7.430 -0.074 RESID 78 (A): N 120.662 120.662 121.451 -0.789 RESID 78 (A): HA 3.930 3.930 3.857 0.073 RESID 78 (A): C 178.936 178.936 178.796 0.140 RESID 78 (A): CA 56.421 56.421 55.486 0.935 RESID 78 (A): CB 18.987 18.987 18.306 0.681 RESID 78 (A): H 8.054 8.054 8.411 -0.357 RESID 79 (N): N 114.176 114.176 116.483 -2.307 RESID 79 (N): HA 4.444 4.444 4.604 -0.160 RESID 79 (N): C 177.625 177.625 177.577 0.048 RESID 79 (N): CA 56.051 56.051 56.146 -0.095 RESID 79 (N): CB 38.224 38.224 38.227 -0.003 RESID 79 (N): H 8.531 8.531 7.636 0.895 RESID 80 (A): N 123.670 123.670 121.519 2.151 RESID 80 (A): HA 4.128 4.128 4.362 -0.234 RESID 80 (A): C 180.727 180.727 178.576 2.151 RESID 80 (A): CA 55.162 55.162 54.035 1.127 RESID 80 (A): CB 18.262 18.262 18.700 -0.438 RESID 80 (A): H 7.822 7.822 7.458 0.364 RESID 81 (L): N 120.065 120.065 118.471 1.594 RESID 81 (L): HA 3.992 3.992 3.958 0.034 RESID 81 (L): C 177.550 177.550 179.238 -1.688 RESID 81 (L): CA 57.873 57.873 57.377 0.497 RESID 81 (L): CB 42.339 42.339 41.864 0.475 RESID 81 (L): H 8.526 8.526 7.303 1.223 RESID 82 (E): N 119.844 119.844 119.010 0.834 RESID 82 (E): HA 3.995 3.995 3.967 0.028 RESID 82 (E): C 178.510 178.510 178.726 -0.216 RESID 82 (E): CA 59.671 59.671 59.282 0.389 RESID 82 (E): CB 28.804 28.804 28.774 0.030 RESID 82 (E): H 8.429 8.429 8.630 -0.201 RESID 83 (E): N 118.585 118.585 120.515 -1.930 RESID 83 (E): HA 4.054 4.054 4.049 0.005 RESID 83 (E): C 179.516 179.516 178.768 0.748 RESID 83 (E): CA 59.904 59.904 58.846 1.058 RESID 83 (E): CB 28.959 28.959 28.924 0.035 RESID 83 (E): H 8.138 8.138 7.948 0.190 RESID 84 (K): N 119.135 119.135 119.827 -0.692 RESID 84 (K): HA 4.120 4.120 4.041 0.079 RESID 84 (K): CA 59.708 59.708 59.016 0.692 RESID 84 (K): H 8.690 8.690 8.012 0.678 RESID 85 (K): N 118.012 118.012 119.221 -1.209 RESID 85 (K): HA 4.457 4.457 4.030 0.427 RESID 85 (K): H 8.109 8.109 7.874 0.235 RESID 86 (K): N 119.839 119.839 117.230 2.609 RESID 86 (K): HA 3.918 3.918 3.977 -0.059 RESID 86 (K): CA 63.298 63.298 59.253 4.045 RESID 86 (K): H 8.577 8.577 7.710 0.867 RESID 87 (E): N 119.674 119.674 119.037 0.637 RESID 87 (E): HA 3.991 3.991 4.142 -0.151 RESID 87 (E): CA 59.239 59.239 58.333 0.906 RESID 87 (E): CB 29.112 29.112 29.768 -0.656 RESID 87 (E): H 8.402 8.402 7.702 0.700 RESID 88 (A): N 121.869 121.869 122.479 -0.610 RESID 88 (A): HA 4.082 4.082 3.848 0.234 RESID 88 (A): C 179.999 179.999 179.492 0.507 RESID 88 (A): CA 54.938 54.938 54.844 0.094 RESID 88 (A): CB 18.417 18.417 17.382 1.035 RESID 88 (A): H 8.043 8.043 7.654 0.389 RESID 89 (E): N 115.931 115.931 118.120 -2.189 RESID 89 (E): HA 4.004 4.004 3.872 0.132 RESID 89 (E): C 178.454 178.454 178.944 -0.490 RESID 89 (E): CA 58.394 58.394 59.334 -0.940 RESID 89 (E): CB 29.144 29.144 29.045 0.099 RESID 89 (E): H 8.058 8.058 7.844 0.214 RESID 90 (R): N 119.607 119.607 115.690 3.917 RESID 90 (R): HA 4.183 4.183 4.144 0.039 RESID 90 (R): C 177.870 177.870 178.119 -0.249 RESID 90 (R): CA 58.265 58.265 57.875 0.390 RESID 90 (R): CB 30.249 30.249 29.808 0.442 RESID 90 (R): H 7.791 7.791 7.617 0.174 RESID 91 (K): N 118.638 118.638 118.965 -0.327 RESID 91 (K): HA 4.197 4.197 4.119 0.078 RESID 91 (K): C 177.087 177.087 178.110 -1.023 RESID 91 (K): CA 57.606 57.606 58.942 -1.336 RESID 91 (K): CB 32.620 32.620 32.590 0.030 RESID 91 (K): H 7.709 7.709 7.211 0.498 RESID 92 (L): N 119.640 119.640 118.497 1.143 RESID 92 (L): HA 4.329 4.329 4.300 0.029 RESID 92 (L): C 177.464 177.464 178.264 -0.800 RESID 92 (L): CA 55.618 55.618 56.130 -0.512 RESID 92 (L): CB 42.355 42.355 41.965 0.390 RESID 92 (L): H 7.766 7.766 8.265 -0.499 RESID 93 (M): N 119.121 119.121 118.497 0.624 RESID 93 (M): HA 4.570 4.570 4.349 0.221 RESID 93 (M): C 176.224 176.224 175.969 0.255 RESID 93 (M): CA 55.648 55.648 57.137 -1.489 RESID 93 (M): CB 32.978 32.978 33.315 -0.337 RESID 93 (M): H 7.973 7.973 7.785 0.188 RESID 94 (T): N 114.125 114.125 111.843 2.282 RESID 94 (T): HA 4.375 4.375 4.498 -0.123 RESID 94 (T): C 173.550 173.550 173.972 -0.422 RESID 94 (T): CA 61.682 61.682 60.810 0.872 RESID 94 (T): CB 70.027 70.027 70.876 -0.850 RESID 94 (T): H 8.025 8.025 7.446 0.579 N HA C CA CB H RESID 3 (S): -0.296 -0.001 -0.098 0.130 0.245 -0.278 RESID 4 (E): 1.436 -0.057 ----- 0.307 -1.180 0.135 RESID 5 (Y): -0.884 0.275 ----- -0.349 -0.727 0.433 RESID 6 (R): 1.665 -0.070 -0.668 1.478 0.679 -0.046 RESID 7 (E): -4.573 0.054 -0.024 0.230 -0.621 0.084 RESID 8 (M): -2.769 0.233 -0.480 1.221 -0.204 0.404 RESID 9 (L): 2.076 0.010 -1.562 0.867 1.040 0.471 RESID 10 (L): -0.614 0.067 -3.195 1.160 2.649 0.374 RESID 11 (L): -1.811 -0.074 0.467 0.161 0.479 0.650 RESID 12 (T): 1.392 0.110 -1.329 0.473 0.208 -0.253 RESID 13 (G): 15.469 ----- -2.085 1.499 ----- -0.792 RESID 14 (L): 0.759 -0.333 0.836 0.667 0.414 1.206 RESID 15 (D): -0.227 -0.129 -0.510 -0.909 -3.032 1.158 RESID 16 (H): -3.308 0.037 ----- -1.357 -2.996 0.336 RESID 17 (I): -4.227 0.379 0.083 -0.813 -0.294 -0.562 RESID 18 (T): 2.137 -0.005 -1.052 0.177 0.748 0.094 RESID 19 (E): -2.184 0.010 ----- -0.447 -0.105 -0.016 RESID 20 (E): ----- -0.021 0.259 0.547 0.174 ----- RESID 21 (E): -0.186 0.062 0.323 0.249 0.402 0.030 RESID 22 (L): 2.307 0.083 -0.151 -0.470 0.059 1.140 RESID 23 (K): 2.034 -0.129 0.772 1.411 0.498 0.116 RESID 24 (R): -0.687 0.084 -0.904 0.027 -0.336 -0.068 RESID 25 (F): 0.016 -0.578 0.378 1.791 0.290 0.464 RESID 26 (K): -2.367 -0.038 -1.661 1.996 1.044 0.804 RESID 27 (Y): -1.442 -0.130 1.338 0.353 -0.882 -0.534 RESID 28 (F): -0.892 0.154 2.592 0.511 0.524 0.314 RESID 29 (A): 3.148 -0.243 0.210 1.508 -1.982 0.932 RESID 30 (L): -2.935 -0.792 1.788 5.072 2.568 -0.253 RESID 31 (T): 11.522 0.230 0.757 -0.173 -0.171 -0.826 RESID 32 (E): 0.265 0.038 -0.697 0.710 1.948 -0.524 RESID 33 (F): -3.177 -0.061 ----- -1.185 1.513 0.988 RESID 34 (Q): ----- 0.337 -0.494 0.049 -0.412 -0.112 RESID 35 (I): -1.250 0.491 -2.663 -2.180 3.584 -0.687 RESID 36 (A): -2.812 0.009 0.451 -0.684 -0.344 -0.252 RESID 37 (R): 0.510 -0.215 ----- 1.089 -0.021 0.087 RESID 38 (S): -3.570 -0.135 1.939 -0.253 -0.416 0.018 RESID 39 (T): -2.511 -0.019 -0.273 -0.530 0.258 -0.186 RESID 40 (L): -1.729 0.036 -0.094 -0.520 0.865 -0.036 RESID 41 (D): 0.753 0.082 -0.409 -0.113 -1.591 0.335 RESID 42 (V): 2.485 -0.311 0.212 -0.900 -0.249 -0.291 RESID 43 (A): 0.077 0.414 -1.005 -2.887 1.262 -0.467 RESID 44 (D): 2.476 -0.241 1.782 1.583 -8.145 -0.880 RESID 45 (R): 5.083 -0.542 -0.895 3.045 2.788 1.031 RESID 46 (T): 5.133 -0.183 3.669 -5.430 -36.791 0.593 RESID 47 (E): -2.909 -0.166 0.737 ----- -0.181 0.467 RESID 48 (L): -1.173 -0.214 -1.424 0.753 -0.141 -0.076 RESID 49 (A): -0.715 -0.192 -0.579 0.847 -0.257 0.452 RESID 50 (D): -2.722 0.075 1.001 0.859 -1.294 0.419 RESID 51 (H): -2.556 0.282 ----- -1.212 -2.184 0.286 RESID 52 (L): 3.281 -0.425 -0.029 0.538 -1.369 0.721 RESID 53 (I): 1.025 -0.401 0.351 0.483 0.310 0.732 RESID 54 (Q): 2.907 0.002 0.279 0.924 0.188 0.688 RESID 55 (S): -4.413 0.150 1.025 0.433 0.819 0.391 RESID 56 (A): -1.062 0.236 2.139 0.465 0.985 0.376 RESID 57 (G): 2.712 ----- 0.580 -1.101 ----- 0.604 RESID 58 (A): 0.342 -0.127 -2.130 2.331 0.245 0.222 RESID 59 (A): -1.207 -1.306 1.185 0.912 0.068 -0.202 RESID 60 (S): -1.369 -0.110 -0.557 -1.267 -0.046 -0.092 RESID 61 (A): -2.924 -0.001 -0.225 0.676 0.203 1.173 RESID 62 (V): -0.826 0.063 -0.138 1.901 -0.099 -0.195 RESID 63 (T): 5.598 0.042 0.126 3.372 -1.480 0.340 RESID 64 (K): -0.667 -0.211 0.188 0.836 2.602 0.721 RESID 65 (A): -1.462 -0.204 -0.948 1.033 -0.005 0.376 RESID 66 (I): 1.817 -0.183 -0.455 4.574 1.166 0.758 RESID 67 (N): -1.733 -0.394 -0.252 0.441 0.321 -0.338 RESID 68 (I): 0.407 -0.599 -0.203 1.204 -0.970 0.542 RESID 69 (F): -1.937 0.500 1.100 1.516 -1.034 0.704 RESID 70 (Q): -0.436 0.348 2.350 1.342 -0.542 0.142 RESID 71 (K): 4.975 -0.167 0.998 1.113 -0.224 0.682 RESID 72 (L): -0.251 -0.215 -1.718 -0.973 -0.264 0.503 RESID 73 (N): -0.586 -0.113 1.348 0.806 -3.596 0.504 RESID 74 (Y): 2.332 0.455 2.044 -2.556 -2.962 1.402 RESID 75 (M): -3.065 0.251 2.743 -2.207 -1.798 -0.261 RESID 76 (H): -2.550 -0.159 ----- -0.006 -2.746 0.725 RESID 77 (I): -0.133 0.090 -0.583 0.345 0.217 -0.074 RESID 78 (A): -0.789 0.073 0.140 0.935 0.681 -0.357 RESID 79 (N): -2.307 -0.160 0.048 -0.095 -0.003 0.895 RESID 80 (A): 2.151 -0.234 2.151 1.127 -0.438 0.364 RESID 81 (L): 1.594 0.034 -1.688 0.497 0.475 1.223 RESID 82 (E): 0.834 0.028 -0.216 0.389 0.030 -0.201 RESID 83 (E): -1.930 0.005 0.748 1.058 0.035 0.190 RESID 84 (K): -0.692 0.079 ----- 0.692 ----- 0.678 RESID 85 (K): -1.209 0.427 ----- ----- ----- 0.235 RESID 86 (K): 2.609 -0.059 ----- 4.045 ----- 0.867 RESID 87 (E): 0.637 -0.151 ----- 0.906 -0.656 0.700 RESID 88 (A): -0.610 0.234 0.507 0.094 1.035 0.389 RESID 89 (E): -2.189 0.132 -0.490 -0.940 0.099 0.214 RESID 90 (R): 3.917 0.039 -0.249 0.390 0.442 0.174 RESID 91 (K): -0.327 0.078 -1.023 -1.336 0.030 0.498 RESID 92 (L): 1.143 0.029 -0.800 -0.512 0.390 -0.499 RESID 93 (M): 0.624 0.221 0.255 -1.489 -0.337 0.188 RESID 94 (T): 2.282 -0.123 -0.422 0.872 -0.850 0.579 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 91 Average Difference: -0.108 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 95 Average Difference: 0.031 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 81 Average Difference: -0.070 +/- 1.232 ppm DATA CS_STAT_INFO CA RMS: 1.525 ppm Count: 91 Average Difference: -0.389 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 4.204 ppm Count: 88 Average Difference: 0.564 +/- 4.189 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 92 Average Difference: -0.256 +/- 0.509 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 123.543 -3.775 RESID 2 (E): HA 4.020 4.020 4.086 -0.066 RESID 2 (E): C 178.535 178.535 177.939 0.596 RESID 2 (E): CA 60.749 60.749 59.486 1.263 RESID 2 (E): CB 29.107 29.107 29.120 -0.013 RESID 2 (E): H 8.426 8.426 8.961 -0.535 RESID 3 (S): N 113.553 113.553 116.191 -2.638 RESID 3 (S): HA 4.235 4.235 4.224 0.011 RESID 3 (S): C 176.578 176.578 176.525 0.053 RESID 3 (S): CA 61.448 61.448 62.081 -0.633 RESID 3 (S): CB 62.746 62.746 62.635 0.111 RESID 3 (S): H 8.151 8.151 8.449 -0.298 RESID 4 (E): N 122.599 122.599 122.508 0.091 RESID 4 (E): HA 4.077 4.077 4.130 -0.053 RESID 4 (E): CA 59.416 59.416 58.659 0.757 RESID 4 (E): CB 28.261 28.261 29.505 -1.244 RESID 4 (E): H 8.051 8.051 7.710 0.341 RESID 5 (Y): N 119.991 119.991 120.516 -0.525 RESID 5 (Y): HA 4.472 4.472 4.241 0.231 RESID 5 (Y): CA 60.913 60.913 61.420 -0.507 RESID 5 (Y): CB 37.953 37.953 38.737 -0.784 RESID 5 (Y): H 8.339 8.339 7.582 0.757 RESID 6 (R): N 120.010 120.010 118.107 1.903 RESID 6 (R): HA 3.759 3.759 3.948 -0.189 RESID 6 (R): C 177.365 177.365 178.067 -0.702 RESID 6 (R): CA 60.661 60.661 59.151 1.510 RESID 6 (R): CB 30.338 30.338 29.754 0.584 RESID 6 (R): H 8.202 8.202 8.162 0.040 RESID 7 (E): N 116.287 116.287 120.956 -4.669 RESID 7 (E): HA 4.050 4.050 4.052 -0.002 RESID 7 (E): C 178.544 178.544 178.428 0.116 RESID 7 (E): CA 59.414 59.414 59.122 0.292 RESID 7 (E): CB 29.023 29.023 29.724 -0.701 RESID 7 (E): H 8.165 8.165 8.181 -0.016 RESID 8 (M): N 116.181 116.181 119.191 -3.010 RESID 8 (M): HA 4.411 4.411 4.141 0.270 RESID 8 (M): C 177.616 177.616 177.764 -0.148 RESID 8 (M): CA 59.067 59.067 57.660 1.407 RESID 8 (M): CB 32.089 32.089 32.215 -0.126 RESID 8 (M): H 8.168 8.168 7.816 0.352 RESID 9 (L): N 122.056 122.056 119.266 2.790 RESID 9 (L): HA 3.981 3.981 3.893 0.088 RESID 9 (L): C 177.211 177.211 178.533 -1.322 RESID 9 (L): CA 58.501 58.501 57.676 0.825 RESID 9 (L): CB 42.298 42.298 40.852 1.446 RESID 9 (L): H 7.883 7.883 7.305 0.578 RESID 10 (L): N 117.952 117.952 117.965 -0.013 RESID 10 (L): HA 3.954 3.954 3.927 0.027 RESID 10 (L): C 176.132 176.132 179.637 -3.505 RESID 10 (L): CA 58.392 58.392 57.606 0.786 RESID 10 (L): CB 43.732 43.732 41.346 2.386 RESID 10 (L): H 8.011 8.011 7.487 0.524 RESID 11 (L): N 116.301 116.301 117.083 -0.782 RESID 11 (L): HA 4.150 4.150 4.162 -0.012 RESID 11 (L): C 179.384 179.384 179.032 0.352 RESID 11 (L): CA 57.940 57.940 57.657 0.283 RESID 11 (L): CB 41.667 41.667 40.767 0.901 RESID 11 (L): H 8.916 8.916 8.065 0.851 RESID 12 (T): N 112.429 112.429 116.426 -3.997 RESID 12 (T): HA 4.148 4.148 3.945 0.203 RESID 12 (T): C 174.055 174.055 175.729 -1.674 RESID 12 (T): CA 65.127 65.127 66.764 -1.637 RESID 12 (T): CB 68.421 68.421 68.314 0.107 RESID 12 (T): H 7.753 7.753 7.935 -0.182 RESID 13 (G): N 124.320 124.320 107.681 16.639 RESID 13 (G): C 173.259 173.259 175.862 -2.603 RESID 13 (G): CA 46.434 46.434 45.271 1.163 RESID 13 (G): H 7.019 7.019 7.582 -0.563 RESID 14 (L): N 121.922 121.922 122.844 -0.922 RESID 14 (L): HA 3.916 3.916 4.085 -0.169 RESID 14 (L): C 178.842 178.842 178.771 0.071 RESID 14 (L): CA 58.050 58.050 57.752 0.298 RESID 14 (L): CB 41.826 41.826 41.236 0.590 RESID 14 (L): H 8.941 8.941 7.487 1.454 RESID 15 (D): N 115.417 115.417 116.120 -0.703 RESID 15 (D): HA 4.499 4.499 4.625 -0.126 RESID 15 (D): C 175.905 175.905 176.366 -0.461 RESID 15 (D): CA 54.805 54.805 55.679 -0.874 RESID 15 (D): CB 37.826 37.826 40.710 -2.884 RESID 15 (D): H 9.012 9.012 8.092 0.920 RESID 16 (H): N 114.840 114.840 116.268 -1.428 RESID 16 (H): HA 4.734 4.734 4.738 -0.004 RESID 16 (H): CA 55.572 55.572 55.934 -0.362 RESID 16 (H): CB 29.222 29.222 30.750 -1.528 RESID 16 (H): H 7.807 7.807 7.930 -0.123 RESID 17 (I): N 111.347 111.347 115.809 -4.462 RESID 17 (I): HA 4.961 4.961 4.750 0.211 RESID 17 (I): C 176.154 176.154 175.019 1.135 RESID 17 (I): CA 59.512 59.512 58.851 0.661 RESID 17 (I): CB 39.674 39.674 40.922 -1.248 RESID 17 (I): H 7.041 7.041 7.399 -0.358 RESID 18 (T): N 114.804 114.804 113.067 1.737 RESID 18 (T): HA 4.384 4.384 4.501 -0.117 RESID 18 (T): C 174.991 174.991 175.719 -0.728 RESID 18 (T): CA 61.063 61.063 60.224 0.839 RESID 18 (T): CB 71.227 71.227 70.592 0.635 RESID 18 (T): H 8.672 8.672 8.521 0.151 RESID 19 (E): N 119.385 119.385 121.518 -2.133 RESID 19 (E): HA 4.032 4.032 4.022 0.010 RESID 19 (E): CA 59.872 59.872 60.280 -0.408 RESID 19 (E): CB 28.951 28.951 29.130 -0.179 RESID 19 (E): H 8.886 8.886 8.886 0.000 RESID 20 (E): HA 4.090 4.090 4.072 0.018 RESID 20 (E): C 179.664 179.664 179.007 0.657 RESID 20 (E): CA 59.595 59.595 59.187 0.408 RESID 20 (E): CB 29.043 29.043 28.930 0.113 RESID 21 (E): N 120.346 120.346 120.079 0.267 RESID 21 (E): HA 4.270 4.270 4.144 0.126 RESID 21 (E): C 179.079 179.079 179.128 -0.049 RESID 21 (E): CA 58.518 58.518 58.324 0.194 RESID 21 (E): CB 29.885 29.885 29.549 0.336 RESID 21 (E): H 7.611 7.611 7.629 -0.018 RESID 22 (L): N 122.508 122.508 121.987 0.521 RESID 22 (L): HA 4.132 4.132 4.176 -0.044 RESID 22 (L): C 178.698 178.698 178.273 0.425 RESID 22 (L): CA 57.861 57.861 58.069 -0.208 RESID 22 (L): CB 41.720 41.720 42.081 -0.361 RESID 22 (L): H 9.016 9.016 8.351 0.665 RESID 23 (K): N 119.162 119.162 118.920 0.242 RESID 23 (K): HA 3.986 3.986 3.974 0.012 RESID 23 (K): C 179.624 179.624 178.892 0.732 RESID 23 (K): CA 60.691 60.691 59.869 0.822 RESID 23 (K): CB 32.394 32.394 32.236 0.158 RESID 23 (K): H 7.777 7.777 8.252 -0.475 RESID 24 (R): N 119.502 119.502 119.476 0.026 RESID 24 (R): HA 4.201 4.201 4.222 -0.021 RESID 24 (R): C 178.260 178.260 178.578 -0.318 RESID 24 (R): CA 59.232 59.232 59.275 -0.043 RESID 24 (R): CB 29.794 29.794 30.268 -0.474 RESID 24 (R): H 7.397 7.397 7.416 -0.019 RESID 25 (F): N 120.567 120.567 120.930 -0.363 RESID 25 (F): HA 3.868 3.868 4.235 -0.367 RESID 25 (F): C 177.302 177.302 177.202 0.100 RESID 25 (F): CA 62.181 62.181 61.494 0.687 RESID 25 (F): CB 39.543 39.543 39.101 0.442 RESID 25 (F): H 8.798 8.798 8.180 0.618 RESID 26 (K): N 117.901 117.901 119.127 -1.226 RESID 26 (K): HA 3.674 3.674 3.657 0.017 RESID 26 (K): C 177.118 177.118 178.826 -1.708 RESID 26 (K): CA 60.962 60.962 59.816 1.146 RESID 26 (K): CB 33.039 33.039 32.326 0.713 RESID 26 (K): H 8.841 8.841 8.226 0.615 RESID 27 (Y): N 118.480 118.480 118.723 -0.243 RESID 27 (Y): HA 4.156 4.156 4.431 -0.275 RESID 27 (Y): C 178.460 178.460 177.065 1.395 RESID 27 (Y): CA 61.457 61.457 60.480 0.977 RESID 27 (Y): CB 37.747 37.747 38.701 -0.954 RESID 27 (Y): H 7.645 7.645 7.707 -0.062 RESID 28 (F): N 117.525 117.525 119.499 -1.974 RESID 28 (F): HA 4.246 4.246 4.024 0.222 RESID 28 (F): C 178.827 178.827 176.274 2.553 RESID 28 (F): CA 60.802 60.802 60.554 0.248 RESID 28 (F): CB 40.077 40.077 39.573 0.504 RESID 28 (F): H 7.741 7.741 7.681 0.060 RESID 29 (A): N 123.372 123.372 120.673 2.699 RESID 29 (A): HA 3.973 3.973 4.183 -0.210 RESID 29 (A): C 178.340 178.340 178.051 0.289 RESID 29 (A): CA 55.322 55.322 53.851 1.471 RESID 29 (A): CB 17.204 17.204 19.186 -1.982 RESID 29 (A): H 8.840 8.840 7.831 1.009 RESID 30 (L): N 117.039 117.039 119.456 -2.417 RESID 30 (L): HA 4.039 4.039 4.795 -0.756 RESID 30 (L): C 178.373 178.373 176.764 1.609 RESID 30 (L): CA 58.344 58.344 54.112 4.232 RESID 30 (L): CB 41.927 41.927 40.575 1.352 RESID 30 (L): H 7.443 7.443 7.639 -0.196 RESID 31 (T): N 125.874 125.874 115.893 9.981 RESID 31 (T): HA 4.228 4.228 3.930 0.298 RESID 31 (T): C 176.282 176.282 175.249 1.033 RESID 31 (T): CA 63.328 63.328 63.578 -0.250 RESID 31 (T): CB 69.170 69.170 69.332 -0.162 RESID 31 (T): H 7.014 7.014 7.840 -0.826 RESID 32 (E): N 120.558 120.558 120.279 0.279 RESID 32 (E): HA 4.152 4.152 4.218 -0.066 RESID 32 (E): C 175.968 175.968 176.816 -0.848 RESID 32 (E): CA 57.781 57.781 57.633 0.148 RESID 32 (E): CB 31.061 31.061 28.725 2.336 RESID 32 (E): H 7.808 7.808 8.448 -0.640 RESID 33 (F): N 114.045 114.045 117.779 -3.734 RESID 33 (F): HA 4.470 4.470 4.552 -0.082 RESID 33 (F): CA 57.498 57.498 58.343 -0.845 RESID 33 (F): CB 40.543 40.543 38.900 1.643 RESID 33 (F): H 8.390 8.390 7.477 0.913 RESID 34 (Q): HA 4.270 4.270 3.964 0.306 RESID 34 (Q): C 174.516 174.516 174.690 -0.174 RESID 34 (Q): CA 56.154 56.154 55.989 0.165 RESID 34 (Q): CB 26.321 26.321 27.149 -0.828 RESID 34 (Q): H 7.968 7.968 8.215 -0.247 RESID 35 (I): N 119.653 119.653 121.244 -1.591 RESID 35 (I): HA 4.371 4.371 3.997 0.374 RESID 35 (I): C 173.592 173.592 176.059 -2.467 RESID 35 (I): CA 59.410 59.410 61.304 -1.894 RESID 35 (I): CB 41.757 41.757 38.098 3.659 RESID 35 (I): H 7.455 7.455 8.296 -0.841 RESID 36 (A): N 126.668 126.668 130.512 -3.844 RESID 36 (A): HA 4.268 4.268 4.247 0.021 RESID 36 (A): C 178.784 178.784 178.303 0.481 RESID 36 (A): CA 52.182 52.182 52.716 -0.534 RESID 36 (A): CB 19.265 19.265 19.618 -0.353 RESID 36 (A): H 8.238 8.238 8.427 -0.189 RESID 37 (R): N 123.068 123.068 122.625 0.443 RESID 37 (R): HA 3.816 3.816 4.077 -0.261 RESID 37 (R): CA 59.838 59.838 58.540 1.298 RESID 37 (R): CB 29.932 29.932 30.163 -0.231 RESID 37 (R): H 8.820 8.820 8.919 -0.099 RESID 38 (S): N 112.348 112.348 115.731 -3.383 RESID 38 (S): HA 4.178 4.178 4.329 -0.151 RESID 38 (S): C 178.315 178.315 175.877 2.438 RESID 38 (S): CA 60.772 60.772 61.933 -1.161 RESID 38 (S): CB 62.061 62.061 62.699 -0.638 RESID 38 (S): H 8.517 8.517 8.449 0.068 RESID 39 (T): N 117.311 117.311 116.218 1.093 RESID 39 (T): HA 4.025 4.025 4.128 -0.103 RESID 39 (T): C 175.203 175.203 175.207 -0.004 RESID 39 (T): CA 64.904 64.904 64.266 0.638 RESID 39 (T): CB 68.726 68.726 68.305 0.421 RESID 39 (T): H 7.231 7.231 7.607 -0.376 RESID 40 (L): N 118.713 118.713 122.035 -3.322 RESID 40 (L): HA 4.031 4.031 3.964 0.067 RESID 40 (L): C 177.743 177.743 178.270 -0.527 RESID 40 (L): CA 56.063 56.063 57.862 -1.799 RESID 40 (L): CB 42.294 42.294 41.504 0.790 RESID 40 (L): H 7.552 7.552 7.450 0.102 RESID 41 (D): N 119.468 119.468 119.119 0.349 RESID 41 (D): HA 4.497 4.497 4.425 0.072 RESID 41 (D): C 177.111 177.111 177.626 -0.515 RESID 41 (D): CA 56.594 56.594 56.875 -0.281 RESID 41 (D): CB 39.954 39.954 41.376 -1.422 RESID 41 (D): H 8.153 8.153 7.633 0.520 RESID 42 (V): N 111.960 111.960 111.190 0.770 RESID 42 (V): HA 4.328 4.328 4.779 -0.451 RESID 42 (V): C 175.994 175.994 176.084 -0.090 RESID 42 (V): CA 60.742 60.742 61.520 -0.778 RESID 42 (V): CB 32.741 32.741 32.575 0.166 RESID 42 (V): H 7.293 7.293 7.610 -0.317 RESID 43 (A): N 124.575 124.575 124.369 0.206 RESID 43 (A): HA 4.326 4.326 3.929 0.397 RESID 43 (A): C 177.972 177.972 178.850 -0.878 RESID 43 (A): CA 53.078 53.078 55.799 -2.721 RESID 43 (A): CB 19.451 19.451 18.140 1.311 RESID 43 (A): H 7.626 7.626 8.250 -0.624 RESID 44 (D): N 119.810 119.810 117.109 2.701 RESID 44 (D): HA 4.060 4.060 4.288 -0.228 RESID 44 (D): C 179.346 179.346 178.145 1.201 RESID 44 (D): CA 58.324 58.324 56.958 1.366 RESID 44 (D): CB 31.932 31.932 40.131 -8.199 RESID 44 (D): H 8.002 8.002 8.834 -0.832 RESID 45 (R): N 123.564 123.564 119.223 4.341 RESID 45 (R): HA 3.769 3.769 4.328 -0.559 RESID 45 (R): C 177.492 177.492 178.617 -1.125 RESID 45 (R): CA 60.809 60.809 58.170 2.639 RESID 45 (R): CB 33.014 33.014 30.103 2.911 RESID 45 (R): H 8.611 8.611 7.478 1.133 RESID 46 (T): N 118.315 118.315 114.459 3.856 RESID 46 (T): HA 4.051 4.051 4.363 -0.312 RESID 46 (T): C 179.947 179.947 176.349 3.598 RESID 46 (T): CA 59.605 59.605 65.370 -5.765 RESID 46 (T): CB 32.375 32.375 69.025 -36.650 RESID 46 (T): H 8.182 8.182 7.743 0.439 RESID 47 (E): N 118.691 118.691 122.222 -3.531 RESID 47 (E): HA 4.022 4.022 4.152 -0.130 RESID 47 (E): C 179.758 179.758 179.033 0.725 RESID 47 (E): CB 29.199 29.199 29.358 -0.159 RESID 47 (E): H 8.117 8.117 7.667 0.450 RESID 48 (L): N 120.020 120.020 120.656 -0.636 RESID 48 (L): HA 3.759 3.759 3.871 -0.112 RESID 48 (L): C 177.474 177.474 178.975 -1.501 RESID 48 (L): CA 58.574 58.574 58.326 0.248 RESID 48 (L): CB 41.602 41.602 41.667 -0.065 RESID 48 (L): H 8.355 8.355 8.458 -0.103 RESID 49 (A): N 120.164 120.164 120.854 -0.690 RESID 49 (A): HA 3.689 3.689 3.849 -0.160 RESID 49 (A): C 178.552 178.552 179.316 -0.764 RESID 49 (A): CA 56.129 56.129 55.245 0.884 RESID 49 (A): CB 17.636 17.636 17.951 -0.315 RESID 49 (A): H 8.224 8.224 8.030 0.194 RESID 50 (D): N 115.824 115.824 117.438 -1.614 RESID 50 (D): HA 4.418 4.418 4.346 0.072 RESID 50 (D): C 179.108 179.108 178.232 0.876 RESID 50 (D): CA 57.921 57.921 56.973 0.948 RESID 50 (D): CB 39.763 39.763 41.187 -1.423 RESID 50 (D): H 8.041 8.041 7.717 0.324 RESID 51 (H): N 117.866 117.866 119.698 -1.832 RESID 51 (H): HA 4.465 4.465 4.161 0.304 RESID 51 (H): CA 58.490 58.490 59.642 -1.153 RESID 51 (H): CB 28.065 28.065 30.058 -1.993 RESID 51 (H): H 8.541 8.541 7.778 0.763 RESID 52 (L): N 120.279 120.279 118.631 1.648 RESID 52 (L): HA 3.626 3.626 3.837 -0.211 RESID 52 (L): C 178.488 178.488 178.364 0.124 RESID 52 (L): CA 58.380 58.380 58.130 0.250 RESID 52 (L): CB 39.431 39.431 40.677 -1.246 RESID 52 (L): H 8.529 8.529 8.287 0.242 RESID 53 (I): N 119.478 119.478 118.635 0.843 RESID 53 (I): HA 3.439 3.439 3.812 -0.373 RESID 53 (I): C 178.798 178.798 178.591 0.207 RESID 53 (I): CA 64.985 64.985 64.562 0.423 RESID 53 (I): CB 37.653 37.653 37.398 0.255 RESID 53 (I): H 8.069 8.069 7.455 0.614 RESID 54 (Q): N 119.904 119.904 117.522 2.382 RESID 54 (Q): HA 4.020 4.020 3.969 0.051 RESID 54 (Q): C 177.668 177.668 177.515 0.153 RESID 54 (Q): CA 58.660 58.660 58.162 0.498 RESID 54 (Q): CB 28.489 28.489 28.351 0.138 RESID 54 (Q): H 8.382 8.382 7.861 0.521 RESID 55 (S): N 110.647 110.647 114.623 -3.976 RESID 55 (S): HA 4.353 4.353 4.385 -0.032 RESID 55 (S): C 175.910 175.910 175.176 0.734 RESID 55 (S): CA 61.019 61.019 60.576 0.443 RESID 55 (S): CB 63.997 63.997 63.739 0.258 RESID 55 (S): H 7.623 7.623 7.479 0.144 RESID 56 (A): N 118.590 118.590 118.616 -0.026 RESID 56 (A): HA 4.725 4.725 4.536 0.189 RESID 56 (A): C 178.537 178.537 176.263 2.274 RESID 56 (A): CA 52.712 52.712 52.112 0.600 RESID 56 (A): CB 21.762 21.762 21.199 0.563 RESID 56 (A): H 7.908 7.908 7.493 0.415 RESID 57 (G): N 109.060 109.060 106.773 2.287 RESID 57 (G): C 174.410 174.410 174.145 0.265 RESID 57 (G): CA 44.231 44.231 44.711 -0.480 RESID 57 (G): H 7.996 7.996 7.337 0.659 RESID 58 (A): N 123.460 123.460 123.309 0.151 RESID 58 (A): HA 4.006 4.006 4.148 -0.142 RESID 58 (A): C 177.285 177.285 179.386 -2.101 RESID 58 (A): CA 57.081 57.081 54.661 2.420 RESID 58 (A): CB 19.206 19.206 18.953 0.253 RESID 58 (A): H 8.710 8.710 8.456 0.254 RESID 59 (A): N 118.918 118.918 120.917 -1.999 RESID 59 (A): HA 2.947 2.947 4.177 -1.230 RESID 59 (A): C 181.017 181.017 179.887 1.130 RESID 59 (A): CA 55.393 55.393 54.578 0.815 RESID 59 (A): CB 18.030 18.030 18.259 -0.229 RESID 59 (A): H 8.272 8.272 8.530 -0.258 RESID 60 (S): N 112.905 112.905 114.113 -1.208 RESID 60 (S): HA 4.130 4.130 4.172 -0.042 RESID 60 (S): C 176.246 176.246 176.463 -0.217 RESID 60 (S): CA 60.601 60.601 61.331 -0.730 RESID 60 (S): CB 62.796 62.796 62.929 -0.133 RESID 60 (S): H 8.218 8.218 8.410 -0.192 RESID 61 (A): N 121.207 121.207 123.464 -2.257 RESID 61 (A): HA 4.156 4.156 4.113 0.043 RESID 61 (A): C 179.639 179.639 179.278 0.361 RESID 61 (A): CA 55.655 55.655 54.794 0.861 RESID 61 (A): CB 18.550 18.550 18.534 0.016 RESID 61 (A): H 8.583 8.583 7.428 1.155 RESID 62 (V): N 116.024 116.024 117.249 -1.225 RESID 62 (V): HA 3.673 3.673 3.691 -0.018 RESID 62 (V): C 177.567 177.567 178.263 -0.696 RESID 62 (V): CA 67.903 67.903 66.137 1.766 RESID 62 (V): CB 31.553 31.553 30.952 0.601 RESID 62 (V): H 7.517 7.517 7.908 -0.391 RESID 63 (T): N 117.797 117.797 115.779 2.018 RESID 63 (T): HA 4.318 4.318 4.172 0.146 RESID 63 (T): C 176.800 176.800 176.735 0.065 RESID 63 (T): CA 68.590 68.590 67.061 1.529 RESID 63 (T): CB 67.818 67.818 68.869 -1.051 RESID 63 (T): H 8.007 8.007 7.756 0.251 RESID 64 (K): N 121.300 121.300 122.050 -0.750 RESID 64 (K): HA 3.897 3.897 4.094 -0.197 RESID 64 (K): C 178.721 178.721 178.477 0.244 RESID 64 (K): CA 59.942 59.942 59.303 0.639 RESID 64 (K): CB 34.238 34.238 31.811 2.427 RESID 64 (K): H 8.771 8.771 7.676 1.095 RESID 65 (A): N 121.115 121.115 122.280 -1.165 RESID 65 (A): HA 4.052 4.052 4.245 -0.193 RESID 65 (A): C 178.759 178.759 179.788 -1.029 RESID 65 (A): CA 56.050 56.050 55.030 1.020 RESID 65 (A): CB 18.244 18.244 18.232 0.012 RESID 65 (A): H 8.598 8.598 8.398 0.200 RESID 66 (I): N 118.735 118.735 117.640 1.095 RESID 66 (I): HA 3.649 3.649 3.839 -0.190 RESID 66 (I): C 177.252 177.252 177.915 -0.663 RESID 66 (I): CA 67.959 67.959 63.679 4.280 RESID 66 (I): CB 38.049 38.049 36.912 1.137 RESID 66 (I): H 8.657 8.657 7.791 0.866 RESID 67 (N): N 117.463 117.463 119.075 -1.612 RESID 67 (N): HA 4.407 4.407 4.818 -0.411 RESID 67 (N): C 178.095 178.095 178.296 -0.201 RESID 67 (N): CA 56.569 56.569 56.178 0.391 RESID 67 (N): CB 38.381 38.381 38.101 0.280 RESID 67 (N): H 7.525 7.525 7.778 -0.253 RESID 68 (I): N 120.886 120.886 120.489 0.397 RESID 68 (I): HA 3.246 3.246 3.772 -0.526 RESID 68 (I): C 177.540 177.540 177.556 -0.016 RESID 68 (I): CA 66.216 66.216 65.437 0.779 RESID 68 (I): CB 37.416 37.416 38.193 -0.777 RESID 68 (I): H 8.170 8.170 7.876 0.294 RESID 69 (F): N 117.836 117.836 118.999 -1.163 RESID 69 (F): HA 4.398 4.398 4.279 0.119 RESID 69 (F): C 178.279 178.279 177.256 1.023 RESID 69 (F): CA 62.837 62.837 61.300 1.538 RESID 69 (F): CB 37.994 37.994 39.626 -1.632 RESID 69 (F): H 8.963 8.963 8.246 0.717 RESID 70 (Q): N 118.145 118.145 119.305 -1.160 RESID 70 (Q): HA 4.142 4.142 3.784 0.358 RESID 70 (Q): C 180.057 180.057 178.192 1.865 RESID 70 (Q): CA 59.786 59.786 58.760 1.026 RESID 70 (Q): CB 27.673 27.673 28.387 -0.713 RESID 70 (Q): H 8.480 8.480 8.475 0.005 RESID 71 (K): N 123.368 123.368 117.355 6.013 RESID 71 (K): HA 3.925 3.925 4.088 -0.163 RESID 71 (K): C 178.755 178.755 177.410 1.345 RESID 71 (K): CA 59.502 59.502 57.750 1.752 RESID 71 (K): CB 32.028 32.028 32.264 -0.236 RESID 71 (K): H 8.099 8.099 7.721 0.378 RESID 72 (L): N 117.830 117.830 118.080 -0.250 RESID 72 (L): HA 3.992 3.992 4.170 -0.178 RESID 72 (L): C 175.462 175.462 177.645 -2.183 RESID 72 (L): CA 55.069 55.069 55.975 -0.906 RESID 72 (L): CB 42.155 42.155 43.188 -1.033 RESID 72 (L): H 7.866 7.866 7.294 0.572 RESID 73 (N): N 113.996 113.996 115.264 -1.268 RESID 73 (N): HA 4.339 4.339 4.358 -0.019 RESID 73 (N): C 175.753 175.753 174.428 1.325 RESID 73 (N): CA 54.474 54.474 53.634 0.840 RESID 73 (N): CB 37.479 37.479 41.232 -3.753 RESID 73 (N): H 8.026 8.026 7.976 0.050 RESID 74 (Y): N 122.244 122.244 118.600 3.644 RESID 74 (Y): HA 5.277 5.277 4.822 0.455 RESID 74 (Y): C 177.548 177.548 175.564 1.984 RESID 74 (Y): CA 54.059 54.059 56.653 -2.594 RESID 74 (Y): CB 35.376 35.376 38.185 -2.809 RESID 74 (Y): H 8.613 8.613 7.040 1.573 RESID 75 (M): N 117.619 117.619 120.124 -2.505 RESID 75 (M): HA 4.275 4.275 4.000 0.275 RESID 75 (M): C 178.716 178.716 175.968 2.748 RESID 75 (M): CA 57.231 57.231 59.339 -2.108 RESID 75 (M): CB 30.304 30.304 32.154 -1.850 RESID 75 (M): H 7.722 7.722 7.952 -0.230 RESID 76 (H): N 117.559 117.559 118.398 -0.839 RESID 76 (H): HA 4.467 4.467 4.490 -0.023 RESID 76 (H): CA 58.997 58.997 59.166 -0.169 RESID 76 (H): CB 27.437 27.437 29.757 -2.320 RESID 76 (H): H 8.865 8.865 8.256 0.609 RESID 77 (I): N 119.750 119.750 120.361 -0.611 RESID 77 (I): HA 3.584 3.584 3.752 -0.168 RESID 77 (I): C 177.168 177.168 178.268 -1.100 RESID 77 (I): CA 64.204 64.204 64.135 0.069 RESID 77 (I): CB 37.800 37.800 37.710 0.090 RESID 77 (I): H 7.356 7.356 7.543 -0.187 RESID 78 (A): N 120.662 120.662 122.145 -1.483 RESID 78 (A): HA 3.930 3.930 4.002 -0.072 RESID 78 (A): C 178.936 178.936 178.611 0.325 RESID 78 (A): CA 56.421 56.421 55.526 0.895 RESID 78 (A): CB 18.987 18.987 17.897 1.090 RESID 78 (A): H 8.054 8.054 8.312 -0.258 RESID 79 (N): N 114.176 114.176 116.917 -2.741 RESID 79 (N): HA 4.444 4.444 4.646 -0.202 RESID 79 (N): C 177.625 177.625 177.351 0.274 RESID 79 (N): CA 56.051 56.051 56.313 -0.262 RESID 79 (N): CB 38.224 38.224 38.251 -0.027 RESID 79 (N): H 8.531 8.531 7.824 0.707 RESID 80 (A): N 123.670 123.670 121.812 1.858 RESID 80 (A): HA 4.128 4.128 4.204 -0.076 RESID 80 (A): C 180.727 180.727 179.718 1.009 RESID 80 (A): CA 55.162 55.162 54.587 0.576 RESID 80 (A): CB 18.262 18.262 18.561 -0.299 RESID 80 (A): H 7.822 7.822 7.724 0.098 RESID 81 (L): N 120.065 120.065 119.244 0.821 RESID 81 (L): HA 3.992 3.992 4.078 -0.086 RESID 81 (L): C 177.550 177.550 179.369 -1.819 RESID 81 (L): CA 57.873 57.873 56.857 1.016 RESID 81 (L): CB 42.339 42.339 41.014 1.325 RESID 81 (L): H 8.526 8.526 7.653 0.873 RESID 82 (E): N 119.844 119.844 118.653 1.191 RESID 82 (E): HA 3.995 3.995 4.006 -0.011 RESID 82 (E): C 178.510 178.510 178.640 -0.130 RESID 82 (E): CA 59.671 59.671 59.204 0.467 RESID 82 (E): CB 28.804 28.804 28.944 -0.140 RESID 82 (E): H 8.429 8.429 8.316 0.113 RESID 83 (E): N 118.585 118.585 119.480 -0.895 RESID 83 (E): HA 4.054 4.054 4.172 -0.118 RESID 83 (E): C 179.516 179.516 178.588 0.928 RESID 83 (E): CA 59.904 59.904 58.377 1.527 RESID 83 (E): CB 28.959 28.959 28.803 0.156 RESID 83 (E): H 8.138 8.138 8.036 0.102 RESID 84 (K): N 119.135 119.135 119.986 -0.851 RESID 84 (K): HA 4.120 4.120 4.071 0.049 RESID 84 (K): CA 59.708 59.708 59.089 0.619 RESID 84 (K): H 8.690 8.690 8.036 0.654 RESID 85 (K): N 118.012 118.012 119.212 -1.200 RESID 85 (K): HA 4.457 4.457 4.075 0.382 RESID 85 (K): H 8.109 8.109 7.539 0.570 RESID 86 (K): N 119.839 119.839 117.083 2.756 RESID 86 (K): HA 3.918 3.918 4.001 -0.083 RESID 86 (K): CA 63.298 63.298 58.946 4.352 RESID 86 (K): H 8.577 8.577 7.698 0.879 RESID 87 (E): N 119.674 119.674 118.945 0.729 RESID 87 (E): HA 3.991 3.991 4.165 -0.174 RESID 87 (E): CA 59.239 59.239 58.389 0.850 RESID 87 (E): CB 29.112 29.112 29.692 -0.580 RESID 87 (E): H 8.402 8.402 7.858 0.544 RESID 88 (A): N 121.869 121.869 122.411 -0.542 RESID 88 (A): HA 4.082 4.082 3.829 0.253 RESID 88 (A): C 179.999 179.999 179.582 0.417 RESID 88 (A): CA 54.938 54.938 54.783 0.155 RESID 88 (A): CB 18.417 18.417 17.506 0.911 RESID 88 (A): H 8.043 8.043 7.544 0.499 RESID 89 (E): N 115.931 115.931 117.965 -2.034 RESID 89 (E): HA 4.004 4.004 3.933 0.071 RESID 89 (E): C 178.454 178.454 179.564 -1.110 RESID 89 (E): CA 58.394 58.394 59.324 -0.930 RESID 89 (E): CB 29.144 29.144 29.059 0.085 RESID 89 (E): H 8.058 8.058 7.882 0.176 RESID 90 (R): N 119.607 119.607 117.072 2.535 RESID 90 (R): HA 4.183 4.183 4.189 -0.006 RESID 90 (R): C 177.870 177.870 178.370 -0.500 RESID 90 (R): CA 58.265 58.265 58.362 -0.097 RESID 90 (R): CB 30.249 30.249 29.662 0.587 RESID 90 (R): H 7.791 7.791 7.889 -0.098 RESID 91 (K): N 118.638 118.638 120.520 -1.882 RESID 91 (K): HA 4.197 4.197 4.138 0.059 RESID 91 (K): C 177.087 177.087 178.188 -1.101 RESID 91 (K): CA 57.606 57.606 58.675 -1.069 RESID 91 (K): CB 32.620 32.620 32.220 0.400 RESID 91 (K): H 7.709 7.709 7.186 0.523 RESID 92 (L): N 119.640 119.640 119.320 0.320 RESID 92 (L): HA 4.329 4.329 4.235 0.094 RESID 92 (L): C 177.464 177.464 177.498 -0.034 RESID 92 (L): CA 55.618 55.618 56.012 -0.394 RESID 92 (L): CB 42.355 42.355 41.336 1.019 RESID 92 (L): H 7.766 7.766 7.813 -0.047 RESID 93 (M): N 119.121 119.121 116.604 2.517 RESID 93 (M): HA 4.570 4.570 4.531 0.039 RESID 93 (M): C 176.224 176.224 177.214 -0.990 RESID 93 (M): CA 55.648 55.648 54.763 0.885 RESID 93 (M): CB 32.978 32.978 32.461 0.517 RESID 93 (M): H 7.973 7.973 7.608 0.365 RESID 94 (T): N 114.125 114.125 114.744 -0.619 RESID 94 (T): HA 4.375 4.375 4.469 -0.094 RESID 94 (T): C 173.550 173.550 173.202 0.348 RESID 94 (T): CA 61.682 61.682 61.652 0.030 RESID 94 (T): CB 70.027 70.027 70.666 -0.639 RESID 94 (T): H 8.025 8.025 7.574 0.451 N HA C CA CB H RESID 3 (S): -2.638 0.011 0.053 -0.633 0.111 -0.298 RESID 4 (E): 0.091 -0.053 ----- 0.757 -1.244 0.341 RESID 5 (Y): -0.525 0.231 ----- -0.507 -0.784 0.757 RESID 6 (R): 1.903 -0.189 -0.702 1.510 0.584 0.040 RESID 7 (E): -4.669 -0.002 0.116 0.292 -0.701 -0.016 RESID 8 (M): -3.010 0.270 -0.148 1.407 -0.126 0.352 RESID 9 (L): 2.790 0.088 -1.322 0.825 1.446 0.578 RESID 10 (L): -0.013 0.027 -3.505 0.786 2.386 0.524 RESID 11 (L): -0.782 -0.012 0.352 0.283 0.901 0.851 RESID 12 (T): -3.997 0.203 -1.674 -1.637 0.107 -0.182 RESID 13 (G): 16.639 ----- -2.603 1.163 ----- -0.563 RESID 14 (L): -0.922 -0.169 0.071 0.298 0.590 1.454 RESID 15 (D): -0.703 -0.126 -0.461 -0.874 -2.884 0.920 RESID 16 (H): -1.428 -0.004 ----- -0.362 -1.528 -0.123 RESID 17 (I): -4.462 0.211 1.135 0.661 -1.248 -0.358 RESID 18 (T): 1.737 -0.117 -0.728 0.839 0.635 0.151 RESID 19 (E): -2.133 0.010 ----- -0.408 -0.179 0.000 RESID 20 (E): ----- 0.018 0.657 0.408 0.113 ----- RESID 21 (E): 0.267 0.126 -0.049 0.194 0.336 -0.018 RESID 22 (L): 0.521 -0.044 0.425 -0.208 -0.361 0.665 RESID 23 (K): 0.242 0.012 0.732 0.822 0.158 -0.475 RESID 24 (R): 0.026 -0.021 -0.318 -0.043 -0.474 -0.019 RESID 25 (F): -0.363 -0.367 0.100 0.687 0.442 0.618 RESID 26 (K): -1.226 0.017 -1.708 1.146 0.713 0.615 RESID 27 (Y): -0.243 -0.275 1.395 0.977 -0.954 -0.062 RESID 28 (F): -1.974 0.222 2.553 0.248 0.504 0.060 RESID 29 (A): 2.699 -0.210 0.289 1.471 -1.982 1.009 RESID 30 (L): -2.417 -0.756 1.609 4.232 1.352 -0.196 RESID 31 (T): 9.981 0.298 1.033 -0.250 -0.162 -0.826 RESID 32 (E): 0.279 -0.066 -0.848 0.148 2.336 -0.640 RESID 33 (F): -3.734 -0.082 ----- -0.845 1.643 0.913 RESID 34 (Q): ----- 0.306 -0.174 0.165 -0.828 -0.247 RESID 35 (I): -1.591 0.374 -2.467 -1.894 3.659 -0.841 RESID 36 (A): -3.844 0.021 0.481 -0.534 -0.353 -0.189 RESID 37 (R): 0.443 -0.261 ----- 1.298 -0.231 -0.099 RESID 38 (S): -3.383 -0.151 2.438 -1.161 -0.638 0.068 RESID 39 (T): 1.093 -0.103 -0.004 0.638 0.421 -0.376 RESID 40 (L): -3.322 0.067 -0.527 -1.799 0.790 0.102 RESID 41 (D): 0.349 0.072 -0.515 -0.281 -1.422 0.520 RESID 42 (V): 0.770 -0.451 -0.090 -0.778 0.166 -0.317 RESID 43 (A): 0.206 0.397 -0.878 -2.721 1.311 -0.624 RESID 44 (D): 2.701 -0.228 1.201 1.366 -8.199 -0.832 RESID 45 (R): 4.341 -0.559 -1.125 2.639 2.911 1.133 RESID 46 (T): 3.856 -0.312 3.598 -5.765 -36.650 0.439 RESID 47 (E): -3.531 -0.130 0.725 ----- -0.159 0.450 RESID 48 (L): -0.636 -0.112 -1.501 0.248 -0.065 -0.103 RESID 49 (A): -0.690 -0.160 -0.764 0.884 -0.315 0.194 RESID 50 (D): -1.614 0.072 0.876 0.948 -1.423 0.324 RESID 51 (H): -1.832 0.304 ----- -1.153 -1.993 0.763 RESID 52 (L): 1.648 -0.211 0.124 0.250 -1.246 0.242 RESID 53 (I): 0.843 -0.373 0.207 0.423 0.255 0.614 RESID 54 (Q): 2.382 0.051 0.153 0.498 0.138 0.521 RESID 55 (S): -3.976 -0.032 0.734 0.443 0.258 0.144 RESID 56 (A): -0.026 0.189 2.274 0.600 0.563 0.415 RESID 57 (G): 2.287 ----- 0.265 -0.480 ----- 0.659 RESID 58 (A): 0.151 -0.142 -2.101 2.420 0.253 0.254 RESID 59 (A): -1.999 -1.230 1.130 0.815 -0.229 -0.258 RESID 60 (S): -1.208 -0.042 -0.217 -0.730 -0.133 -0.192 RESID 61 (A): -2.257 0.043 0.361 0.861 0.016 1.155 RESID 62 (V): -1.225 -0.018 -0.696 1.766 0.601 -0.391 RESID 63 (T): 2.018 0.146 0.065 1.529 -1.051 0.251 RESID 64 (K): -0.750 -0.197 0.244 0.639 2.427 1.095 RESID 65 (A): -1.165 -0.193 -1.029 1.020 0.012 0.200 RESID 66 (I): 1.095 -0.190 -0.663 4.280 1.137 0.866 RESID 67 (N): -1.612 -0.411 -0.201 0.391 0.280 -0.253 RESID 68 (I): 0.397 -0.526 -0.016 0.779 -0.777 0.294 RESID 69 (F): -1.163 0.119 1.023 1.538 -1.632 0.717 RESID 70 (Q): -1.160 0.358 1.865 1.026 -0.713 0.005 RESID 71 (K): 6.013 -0.163 1.345 1.752 -0.236 0.378 RESID 72 (L): -0.250 -0.178 -2.183 -0.906 -1.033 0.572 RESID 73 (N): -1.268 -0.019 1.325 0.840 -3.753 0.050 RESID 74 (Y): 3.644 0.455 1.984 -2.594 -2.809 1.573 RESID 75 (M): -2.505 0.275 2.748 -2.108 -1.850 -0.230 RESID 76 (H): -0.839 -0.023 ----- -0.169 -2.320 0.609 RESID 77 (I): -0.611 -0.168 -1.100 0.069 0.090 -0.187 RESID 78 (A): -1.483 -0.072 0.325 0.895 1.090 -0.258 RESID 79 (N): -2.741 -0.202 0.274 -0.262 -0.027 0.707 RESID 80 (A): 1.858 -0.076 1.009 0.576 -0.299 0.098 RESID 81 (L): 0.821 -0.086 -1.819 1.016 1.325 0.873 RESID 82 (E): 1.191 -0.011 -0.130 0.467 -0.140 0.113 RESID 83 (E): -0.895 -0.118 0.928 1.527 0.156 0.102 RESID 84 (K): -0.851 0.049 ----- 0.619 ----- 0.654 RESID 85 (K): -1.200 0.382 ----- ----- ----- 0.570 RESID 86 (K): 2.756 -0.083 ----- 4.352 ----- 0.879 RESID 87 (E): 0.729 -0.174 ----- 0.850 -0.580 0.544 RESID 88 (A): -0.542 0.253 0.417 0.155 0.911 0.499 RESID 89 (E): -2.034 0.071 -1.110 -0.930 0.085 0.176 RESID 90 (R): 2.535 -0.006 -0.500 -0.097 0.587 -0.098 RESID 91 (K): -1.882 0.059 -1.101 -1.069 0.400 0.523 RESID 92 (L): 0.320 0.094 -0.034 -0.394 1.019 -0.047 RESID 93 (M): 2.517 0.039 -0.990 0.885 0.517 0.365 RESID 94 (T): -0.619 -0.094 0.348 0.030 -0.639 0.451 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 91 Average Difference: 0.105 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 95 Average Difference: 0.040 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 81 Average Difference: -0.044 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 91 Average Difference: -0.333 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 4.181 ppm Count: 88 Average Difference: 0.553 +/- 4.168 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 92 Average Difference: -0.230 +/- 0.509 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 125.823 -6.055 RESID 2 (E): HA 4.020 4.020 4.165 -0.145 RESID 2 (E): C 178.535 178.535 177.693 0.842 RESID 2 (E): CA 60.749 60.749 59.593 1.156 RESID 2 (E): CB 29.107 29.107 29.248 -0.141 RESID 2 (E): H 8.426 8.426 9.027 -0.601 RESID 3 (S): N 113.553 113.553 115.917 -2.364 RESID 3 (S): HA 4.235 4.235 4.226 0.009 RESID 3 (S): C 176.578 176.578 176.497 0.081 RESID 3 (S): CA 61.448 61.448 61.886 -0.438 RESID 3 (S): CB 62.746 62.746 62.593 0.152 RESID 3 (S): H 8.151 8.151 8.449 -0.298 RESID 4 (E): N 122.599 122.599 123.170 -0.571 RESID 4 (E): HA 4.077 4.077 4.111 -0.034 RESID 4 (E): CA 59.416 59.416 58.876 0.540 RESID 4 (E): CB 28.261 28.261 29.603 -1.342 RESID 4 (E): H 8.051 8.051 7.797 0.254 RESID 5 (Y): N 119.991 119.991 120.340 -0.349 RESID 5 (Y): HA 4.472 4.472 4.186 0.286 RESID 5 (Y): CA 60.913 60.913 61.154 -0.241 RESID 5 (Y): CB 37.953 37.953 38.469 -0.517 RESID 5 (Y): H 8.339 8.339 7.676 0.663 RESID 6 (R): N 120.010 120.010 118.047 1.963 RESID 6 (R): HA 3.759 3.759 3.776 -0.017 RESID 6 (R): C 177.365 177.365 178.202 -0.837 RESID 6 (R): CA 60.661 60.661 59.036 1.625 RESID 6 (R): CB 30.338 30.338 30.274 0.064 RESID 6 (R): H 8.202 8.202 7.804 0.398 RESID 7 (E): N 116.287 116.287 120.618 -4.331 RESID 7 (E): HA 4.050 4.050 3.950 0.100 RESID 7 (E): C 178.544 178.544 178.547 -0.003 RESID 7 (E): CA 59.414 59.414 59.374 0.040 RESID 7 (E): CB 29.023 29.023 29.544 -0.521 RESID 7 (E): H 8.165 8.165 7.961 0.204 RESID 8 (M): N 116.181 116.181 118.529 -2.348 RESID 8 (M): HA 4.411 4.411 4.079 0.332 RESID 8 (M): C 177.616 177.616 177.690 -0.074 RESID 8 (M): CA 59.067 59.067 59.110 -0.043 RESID 8 (M): CB 32.089 32.089 32.602 -0.513 RESID 8 (M): H 8.168 8.168 7.952 0.216 RESID 9 (L): N 122.056 122.056 117.664 4.392 RESID 9 (L): HA 3.981 3.981 3.993 -0.012 RESID 9 (L): C 177.211 177.211 177.202 0.009 RESID 9 (L): CA 58.501 58.501 57.241 1.260 RESID 9 (L): CB 42.298 42.298 40.891 1.407 RESID 9 (L): H 7.883 7.883 7.423 0.460 RESID 10 (L): N 117.952 117.952 116.538 1.414 RESID 10 (L): HA 3.954 3.954 4.068 -0.114 RESID 10 (L): C 176.132 176.132 179.502 -3.370 RESID 10 (L): CA 58.392 58.392 56.650 1.742 RESID 10 (L): CB 43.732 43.732 42.100 1.632 RESID 10 (L): H 8.011 8.011 7.169 0.842 RESID 11 (L): N 116.301 116.301 117.065 -0.764 RESID 11 (L): HA 4.150 4.150 3.982 0.169 RESID 11 (L): C 179.384 179.384 178.402 0.982 RESID 11 (L): CA 57.940 57.940 58.180 -0.240 RESID 11 (L): CB 41.667 41.667 40.490 1.177 RESID 11 (L): H 8.916 8.916 8.171 0.745 RESID 12 (T): N 112.429 112.429 110.548 1.881 RESID 12 (T): HA 4.148 4.148 4.247 -0.099 RESID 12 (T): C 174.055 174.055 175.789 -1.734 RESID 12 (T): CA 65.127 65.127 64.326 0.800 RESID 12 (T): CB 68.421 68.421 68.184 0.237 RESID 12 (T): H 7.753 7.753 7.702 0.051 RESID 13 (G): N 124.320 124.320 109.051 15.269 RESID 13 (G): C 173.259 173.259 175.900 -2.641 RESID 13 (G): CA 46.434 46.434 45.131 1.303 RESID 13 (G): H 7.019 7.019 7.897 -0.878 RESID 14 (L): N 121.922 121.922 122.958 -1.036 RESID 14 (L): HA 3.916 3.916 4.049 -0.133 RESID 14 (L): C 178.842 178.842 178.581 0.261 RESID 14 (L): CA 58.050 58.050 57.474 0.576 RESID 14 (L): CB 41.826 41.826 40.993 0.833 RESID 14 (L): H 8.941 8.941 7.415 1.526 RESID 15 (D): N 115.417 115.417 116.630 -1.213 RESID 15 (D): HA 4.499 4.499 4.483 0.016 RESID 15 (D): C 175.905 175.905 176.584 -0.679 RESID 15 (D): CA 54.805 54.805 55.373 -0.568 RESID 15 (D): CB 37.826 37.826 40.889 -3.063 RESID 15 (D): H 9.012 9.012 7.887 1.125 RESID 16 (H): N 114.840 114.840 117.123 -2.283 RESID 16 (H): HA 4.734 4.734 4.653 0.081 RESID 16 (H): CA 55.572 55.572 55.676 -0.104 RESID 16 (H): CB 29.222 29.222 29.951 -0.729 RESID 16 (H): H 7.807 7.807 7.616 0.191 RESID 17 (I): N 111.347 111.347 114.638 -3.291 RESID 17 (I): HA 4.961 4.961 4.799 0.162 RESID 17 (I): C 176.154 176.154 174.579 1.575 RESID 17 (I): CA 59.512 59.512 59.100 0.412 RESID 17 (I): CB 39.674 39.674 41.866 -2.192 RESID 17 (I): H 7.041 7.041 7.433 -0.392 RESID 18 (T): N 114.804 114.804 111.678 3.126 RESID 18 (T): HA 4.384 4.384 4.544 -0.160 RESID 18 (T): C 174.991 174.991 175.706 -0.715 RESID 18 (T): CA 61.063 61.063 60.185 0.878 RESID 18 (T): CB 71.227 71.227 70.576 0.651 RESID 18 (T): H 8.672 8.672 8.660 0.012 RESID 19 (E): N 119.385 119.385 120.320 -0.935 RESID 19 (E): HA 4.032 4.032 4.059 -0.027 RESID 19 (E): CA 59.872 59.872 60.176 -0.304 RESID 19 (E): CB 28.951 28.951 28.936 0.014 RESID 19 (E): H 8.886 8.886 8.908 -0.022 RESID 20 (E): HA 4.090 4.090 4.019 0.071 RESID 20 (E): C 179.664 179.664 178.599 1.065 RESID 20 (E): CA 59.595 59.595 59.110 0.485 RESID 20 (E): CB 29.043 29.043 28.978 0.065 RESID 21 (E): N 120.346 120.346 119.169 1.177 RESID 21 (E): HA 4.270 4.270 4.208 0.062 RESID 21 (E): C 179.079 179.079 179.040 0.039 RESID 21 (E): CA 58.518 58.518 58.379 0.139 RESID 21 (E): CB 29.885 29.885 29.470 0.415 RESID 21 (E): H 7.611 7.611 7.841 -0.230 RESID 22 (L): N 122.508 122.508 120.002 2.506 RESID 22 (L): HA 4.132 4.132 4.089 0.043 RESID 22 (L): C 178.698 178.698 178.829 -0.131 RESID 22 (L): CA 57.861 57.861 58.097 -0.236 RESID 22 (L): CB 41.720 41.720 41.569 0.151 RESID 22 (L): H 9.016 9.016 7.329 1.687 RESID 23 (K): N 119.162 119.162 117.584 1.578 RESID 23 (K): HA 3.986 3.986 4.090 -0.104 RESID 23 (K): C 179.624 179.624 179.298 0.326 RESID 23 (K): CA 60.691 60.691 59.234 1.457 RESID 23 (K): CB 32.394 32.394 31.821 0.573 RESID 23 (K): H 7.777 7.777 7.724 0.053 RESID 24 (R): N 119.502 119.502 119.504 -0.002 RESID 24 (R): HA 4.201 4.201 4.218 -0.017 RESID 24 (R): C 178.260 178.260 179.020 -0.760 RESID 24 (R): CA 59.232 59.232 58.914 0.318 RESID 24 (R): CB 29.794 29.794 30.175 -0.381 RESID 24 (R): H 7.397 7.397 7.535 -0.138 RESID 25 (F): N 120.567 120.567 122.070 -1.503 RESID 25 (F): HA 3.868 3.868 4.420 -0.552 RESID 25 (F): C 177.302 177.302 177.172 0.130 RESID 25 (F): CA 62.181 62.181 61.184 0.998 RESID 25 (F): CB 39.543 39.543 39.329 0.214 RESID 25 (F): H 8.798 8.798 8.369 0.429 RESID 26 (K): N 117.901 117.901 119.113 -1.212 RESID 26 (K): HA 3.674 3.674 3.921 -0.247 RESID 26 (K): C 177.118 177.118 179.067 -1.949 RESID 26 (K): CA 60.962 60.962 59.002 1.960 RESID 26 (K): CB 33.039 33.039 31.935 1.104 RESID 26 (K): H 8.841 8.841 8.253 0.588 RESID 27 (Y): N 118.480 118.480 120.920 -2.440 RESID 27 (Y): HA 4.156 4.156 4.278 -0.122 RESID 27 (Y): C 178.460 178.460 177.176 1.284 RESID 27 (Y): CA 61.457 61.457 61.126 0.331 RESID 27 (Y): CB 37.747 37.747 38.776 -1.029 RESID 27 (Y): H 7.645 7.645 7.763 -0.118 RESID 28 (F): N 117.525 117.525 118.856 -1.331 RESID 28 (F): HA 4.246 4.246 4.156 0.090 RESID 28 (F): C 178.827 178.827 176.388 2.439 RESID 28 (F): CA 60.802 60.802 60.522 0.280 RESID 28 (F): CB 40.077 40.077 39.757 0.320 RESID 28 (F): H 7.741 7.741 7.605 0.136 RESID 29 (A): N 123.372 123.372 120.296 3.076 RESID 29 (A): HA 3.973 3.973 4.224 -0.251 RESID 29 (A): C 178.340 178.340 178.050 0.290 RESID 29 (A): CA 55.322 55.322 53.785 1.537 RESID 29 (A): CB 17.204 17.204 19.174 -1.970 RESID 29 (A): H 8.840 8.840 8.019 0.821 RESID 30 (L): N 117.039 117.039 119.526 -2.487 RESID 30 (L): HA 4.039 4.039 4.933 -0.894 RESID 30 (L): C 178.373 178.373 177.025 1.348 RESID 30 (L): CA 58.344 58.344 53.463 4.881 RESID 30 (L): CB 41.927 41.927 39.595 2.332 RESID 30 (L): H 7.443 7.443 7.723 -0.280 RESID 31 (T): N 125.874 125.874 114.450 11.424 RESID 31 (T): HA 4.228 4.228 4.069 0.159 RESID 31 (T): C 176.282 176.282 175.351 0.931 RESID 31 (T): CA 63.328 63.328 63.709 -0.381 RESID 31 (T): CB 69.170 69.170 69.588 -0.418 RESID 31 (T): H 7.014 7.014 7.910 -0.896 RESID 32 (E): N 120.558 120.558 119.450 1.108 RESID 32 (E): HA 4.152 4.152 4.167 -0.015 RESID 32 (E): C 175.968 175.968 177.099 -1.131 RESID 32 (E): CA 57.781 57.781 57.221 0.560 RESID 32 (E): CB 31.061 31.061 28.831 2.230 RESID 32 (E): H 7.808 7.808 8.410 -0.602 RESID 33 (F): N 114.045 114.045 118.611 -4.566 RESID 33 (F): HA 4.470 4.470 4.452 0.018 RESID 33 (F): CA 57.498 57.498 58.812 -1.314 RESID 33 (F): CB 40.543 40.543 38.998 1.546 RESID 33 (F): H 8.390 8.390 7.564 0.826 RESID 34 (Q): HA 4.270 4.270 3.962 0.308 RESID 34 (Q): C 174.516 174.516 174.727 -0.211 RESID 34 (Q): CA 56.154 56.154 56.214 -0.060 RESID 34 (Q): CB 26.321 26.321 26.899 -0.578 RESID 34 (Q): H 7.968 7.968 8.006 -0.038 RESID 35 (I): N 119.653 119.653 120.769 -1.116 RESID 35 (I): HA 4.371 4.371 3.945 0.426 RESID 35 (I): C 173.592 173.592 175.749 -2.157 RESID 35 (I): CA 59.410 59.410 61.220 -1.810 RESID 35 (I): CB 41.757 41.757 38.993 2.764 RESID 35 (I): H 7.455 7.455 8.063 -0.608 RESID 36 (A): N 126.668 126.668 130.174 -3.506 RESID 36 (A): HA 4.268 4.268 4.300 -0.032 RESID 36 (A): C 178.784 178.784 178.226 0.558 RESID 36 (A): CA 52.182 52.182 52.421 -0.239 RESID 36 (A): CB 19.265 19.265 19.358 -0.093 RESID 36 (A): H 8.238 8.238 8.313 -0.075 RESID 37 (R): N 123.068 123.068 124.501 -1.433 RESID 37 (R): HA 3.816 3.816 4.071 -0.255 RESID 37 (R): CA 59.838 59.838 58.546 1.292 RESID 37 (R): CB 29.932 29.932 29.916 0.016 RESID 37 (R): H 8.820 8.820 8.862 -0.042 RESID 38 (S): N 112.348 112.348 115.804 -3.456 RESID 38 (S): HA 4.178 4.178 4.358 -0.180 RESID 38 (S): C 178.315 178.315 176.247 2.068 RESID 38 (S): CA 60.772 60.772 61.402 -0.630 RESID 38 (S): CB 62.061 62.061 62.440 -0.379 RESID 38 (S): H 8.517 8.517 8.579 -0.062 RESID 39 (T): N 117.311 117.311 115.861 1.450 RESID 39 (T): HA 4.025 4.025 4.155 -0.130 RESID 39 (T): C 175.203 175.203 175.888 -0.685 RESID 39 (T): CA 64.904 64.904 64.140 0.764 RESID 39 (T): CB 68.726 68.726 68.181 0.545 RESID 39 (T): H 7.231 7.231 7.593 -0.362 RESID 40 (L): N 118.713 118.713 121.468 -2.755 RESID 40 (L): HA 4.031 4.031 3.988 0.043 RESID 40 (L): C 177.743 177.743 178.234 -0.491 RESID 40 (L): CA 56.063 56.063 57.491 -1.428 RESID 40 (L): CB 42.294 42.294 41.402 0.892 RESID 40 (L): H 7.552 7.552 7.495 0.057 RESID 41 (D): N 119.468 119.468 119.429 0.039 RESID 41 (D): HA 4.497 4.497 4.430 0.067 RESID 41 (D): C 177.111 177.111 177.407 -0.296 RESID 41 (D): CA 56.594 56.594 56.800 -0.206 RESID 41 (D): CB 39.954 39.954 41.471 -1.517 RESID 41 (D): H 8.153 8.153 7.711 0.442 RESID 42 (V): N 111.960 111.960 110.403 1.557 RESID 42 (V): HA 4.328 4.328 4.691 -0.363 RESID 42 (V): C 175.994 175.994 175.681 0.313 RESID 42 (V): CA 60.742 60.742 60.700 0.042 RESID 42 (V): CB 32.741 32.741 32.352 0.389 RESID 42 (V): H 7.293 7.293 7.770 -0.477 RESID 43 (A): N 124.575 124.575 125.081 -0.506 RESID 43 (A): HA 4.326 4.326 3.957 0.369 RESID 43 (A): C 177.972 177.972 178.787 -0.815 RESID 43 (A): CA 53.078 53.078 55.762 -2.684 RESID 43 (A): CB 19.451 19.451 18.499 0.952 RESID 43 (A): H 7.626 7.626 8.019 -0.393 RESID 44 (D): N 119.810 119.810 117.279 2.531 RESID 44 (D): HA 4.060 4.060 4.277 -0.217 RESID 44 (D): C 179.346 179.346 177.766 1.580 RESID 44 (D): CA 58.324 58.324 56.806 1.518 RESID 44 (D): CB 31.932 31.932 40.102 -8.170 RESID 44 (D): H 8.002 8.002 8.835 -0.833 RESID 45 (R): N 123.564 123.564 118.169 5.395 RESID 45 (R): HA 3.769 3.769 4.294 -0.525 RESID 45 (R): C 177.492 177.492 177.959 -0.467 RESID 45 (R): CA 60.809 60.809 58.096 2.713 RESID 45 (R): CB 33.014 33.014 30.558 2.456 RESID 45 (R): H 8.611 8.611 7.539 1.072 RESID 46 (T): N 118.315 118.315 110.826 7.489 RESID 46 (T): HA 4.051 4.051 4.351 -0.300 RESID 46 (T): C 179.947 179.947 176.286 3.661 RESID 46 (T): CA 59.605 59.605 64.014 -4.409 RESID 46 (T): CB 32.375 32.375 69.983 -37.608 RESID 46 (T): H 8.182 8.182 7.694 0.488 RESID 47 (E): N 118.691 118.691 121.836 -3.145 RESID 47 (E): HA 4.022 4.022 4.190 -0.168 RESID 47 (E): C 179.758 179.758 178.996 0.762 RESID 47 (E): CB 29.199 29.199 29.412 -0.213 RESID 47 (E): H 8.117 8.117 7.652 0.465 RESID 48 (L): N 120.020 120.020 120.856 -0.836 RESID 48 (L): HA 3.759 3.759 3.997 -0.238 RESID 48 (L): C 177.474 177.474 179.166 -1.692 RESID 48 (L): CA 58.574 58.574 58.242 0.332 RESID 48 (L): CB 41.602 41.602 41.731 -0.129 RESID 48 (L): H 8.355 8.355 8.470 -0.115 RESID 49 (A): N 120.164 120.164 121.107 -0.943 RESID 49 (A): HA 3.689 3.689 3.830 -0.141 RESID 49 (A): C 178.552 178.552 179.181 -0.629 RESID 49 (A): CA 56.129 56.129 55.379 0.750 RESID 49 (A): CB 17.636 17.636 17.808 -0.172 RESID 49 (A): H 8.224 8.224 8.011 0.213 RESID 50 (D): N 115.824 115.824 118.223 -2.399 RESID 50 (D): HA 4.418 4.418 4.364 0.054 RESID 50 (D): C 179.108 179.108 178.189 0.919 RESID 50 (D): CA 57.921 57.921 57.089 0.832 RESID 50 (D): CB 39.763 39.763 41.042 -1.279 RESID 50 (D): H 8.041 8.041 7.620 0.421 RESID 51 (H): N 117.866 117.866 120.478 -2.612 RESID 51 (H): HA 4.465 4.465 4.530 -0.065 RESID 51 (H): CA 58.490 58.490 59.439 -0.949 RESID 51 (H): CB 28.065 28.065 30.575 -2.510 RESID 51 (H): H 8.541 8.541 8.154 0.387 RESID 52 (L): N 120.279 120.279 117.503 2.776 RESID 52 (L): HA 3.626 3.626 3.921 -0.295 RESID 52 (L): C 178.488 178.488 178.552 -0.064 RESID 52 (L): CA 58.380 58.380 57.652 0.728 RESID 52 (L): CB 39.431 39.431 41.058 -1.627 RESID 52 (L): H 8.529 8.529 8.376 0.153 RESID 53 (I): N 119.478 119.478 118.002 1.476 RESID 53 (I): HA 3.439 3.439 3.898 -0.459 RESID 53 (I): C 178.798 178.798 178.587 0.211 RESID 53 (I): CA 64.985 64.985 62.072 2.913 RESID 53 (I): CB 37.653 37.653 36.706 0.947 RESID 53 (I): H 8.069 8.069 7.464 0.605 RESID 54 (Q): N 119.904 119.904 117.076 2.828 RESID 54 (Q): HA 4.020 4.020 3.947 0.073 RESID 54 (Q): C 177.668 177.668 177.533 0.135 RESID 54 (Q): CA 58.660 58.660 57.788 0.872 RESID 54 (Q): CB 28.489 28.489 28.061 0.428 RESID 54 (Q): H 8.382 8.382 7.601 0.781 RESID 55 (S): N 110.647 110.647 115.229 -4.582 RESID 55 (S): HA 4.353 4.353 4.050 0.303 RESID 55 (S): C 175.910 175.910 174.993 0.917 RESID 55 (S): CA 61.019 61.019 60.316 0.703 RESID 55 (S): CB 63.997 63.997 63.197 0.800 RESID 55 (S): H 7.623 7.623 7.576 0.047 RESID 56 (A): N 118.590 118.590 120.160 -1.570 RESID 56 (A): HA 4.725 4.725 4.460 0.265 RESID 56 (A): C 178.537 178.537 176.816 1.721 RESID 56 (A): CA 52.712 52.712 52.275 0.437 RESID 56 (A): CB 21.762 21.762 20.563 1.199 RESID 56 (A): H 7.908 7.908 7.643 0.265 RESID 57 (G): N 109.060 109.060 105.688 3.372 RESID 57 (G): C 174.410 174.410 173.476 0.934 RESID 57 (G): CA 44.231 44.231 44.889 -0.659 RESID 57 (G): H 7.996 7.996 7.619 0.377 RESID 58 (A): N 123.460 123.460 123.046 0.414 RESID 58 (A): HA 4.006 4.006 4.125 -0.119 RESID 58 (A): C 177.285 177.285 179.384 -2.099 RESID 58 (A): CA 57.081 57.081 55.116 1.965 RESID 58 (A): CB 19.206 19.206 19.028 0.178 RESID 58 (A): H 8.710 8.710 8.415 0.295 RESID 59 (A): N 118.918 118.918 120.327 -1.409 RESID 59 (A): HA 2.947 2.947 4.346 -1.399 RESID 59 (A): C 181.017 181.017 179.714 1.303 RESID 59 (A): CA 55.393 55.393 54.844 0.549 RESID 59 (A): CB 18.030 18.030 18.097 -0.067 RESID 59 (A): H 8.272 8.272 8.471 -0.199 RESID 60 (S): N 112.905 112.905 114.463 -1.558 RESID 60 (S): HA 4.130 4.130 4.256 -0.126 RESID 60 (S): C 176.246 176.246 176.516 -0.270 RESID 60 (S): CA 60.601 60.601 61.023 -0.422 RESID 60 (S): CB 62.796 62.796 62.631 0.165 RESID 60 (S): H 8.218 8.218 8.295 -0.077 RESID 61 (A): N 121.207 121.207 123.628 -2.421 RESID 61 (A): HA 4.156 4.156 4.115 0.041 RESID 61 (A): C 179.639 179.639 179.560 0.079 RESID 61 (A): CA 55.655 55.655 54.827 0.828 RESID 61 (A): CB 18.550 18.550 18.389 0.161 RESID 61 (A): H 8.583 8.583 7.519 1.064 RESID 62 (V): N 116.024 116.024 117.504 -1.480 RESID 62 (V): HA 3.673 3.673 3.623 0.050 RESID 62 (V): C 177.567 177.567 178.064 -0.497 RESID 62 (V): CA 67.903 67.903 66.864 1.039 RESID 62 (V): CB 31.553 31.553 31.365 0.188 RESID 62 (V): H 7.517 7.517 7.687 -0.170 RESID 63 (T): N 117.797 117.797 113.928 3.869 RESID 63 (T): HA 4.318 4.318 4.143 0.175 RESID 63 (T): C 176.800 176.800 176.214 0.586 RESID 63 (T): CA 68.590 68.590 65.788 2.802 RESID 63 (T): CB 67.818 67.818 68.568 -0.750 RESID 63 (T): H 8.007 8.007 7.744 0.263 RESID 64 (K): N 121.300 121.300 120.996 0.304 RESID 64 (K): HA 3.897 3.897 4.185 -0.288 RESID 64 (K): C 178.721 178.721 178.612 0.109 RESID 64 (K): CA 59.942 59.942 59.012 0.930 RESID 64 (K): CB 34.238 34.238 32.065 2.173 RESID 64 (K): H 8.771 8.771 7.571 1.200 RESID 65 (A): N 121.115 121.115 122.889 -1.774 RESID 65 (A): HA 4.052 4.052 4.254 -0.202 RESID 65 (A): C 178.759 178.759 179.718 -0.959 RESID 65 (A): CA 56.050 56.050 55.225 0.825 RESID 65 (A): CB 18.244 18.244 18.200 0.044 RESID 65 (A): H 8.598 8.598 8.226 0.372 RESID 66 (I): N 118.735 118.735 116.878 1.857 RESID 66 (I): HA 3.649 3.649 3.867 -0.218 RESID 66 (I): C 177.252 177.252 177.946 -0.694 RESID 66 (I): CA 67.959 67.959 63.512 4.447 RESID 66 (I): CB 38.049 38.049 36.867 1.182 RESID 66 (I): H 8.657 8.657 7.626 1.031 RESID 67 (N): N 117.463 117.463 118.959 -1.496 RESID 67 (N): HA 4.407 4.407 4.497 -0.090 RESID 67 (N): C 178.095 178.095 177.725 0.370 RESID 67 (N): CA 56.569 56.569 56.654 -0.085 RESID 67 (N): CB 38.381 38.381 38.686 -0.305 RESID 67 (N): H 7.525 7.525 7.858 -0.333 RESID 68 (I): N 120.886 120.886 120.522 0.364 RESID 68 (I): HA 3.246 3.246 3.688 -0.442 RESID 68 (I): C 177.540 177.540 177.823 -0.283 RESID 68 (I): CA 66.216 66.216 65.142 1.074 RESID 68 (I): CB 37.416 37.416 38.191 -0.775 RESID 68 (I): H 8.170 8.170 7.732 0.438 RESID 69 (F): N 117.836 117.836 119.644 -1.808 RESID 69 (F): HA 4.398 4.398 4.273 0.125 RESID 69 (F): C 178.279 178.279 177.358 0.921 RESID 69 (F): CA 62.837 62.837 61.254 1.583 RESID 69 (F): CB 37.994 37.994 39.505 -1.510 RESID 69 (F): H 8.963 8.963 8.357 0.606 RESID 70 (Q): N 118.145 118.145 119.010 -0.865 RESID 70 (Q): HA 4.142 4.142 3.774 0.368 RESID 70 (Q): C 180.057 180.057 177.854 2.203 RESID 70 (Q): CA 59.786 59.786 58.685 1.101 RESID 70 (Q): CB 27.673 27.673 28.265 -0.592 RESID 70 (Q): H 8.480 8.480 8.293 0.187 RESID 71 (K): N 123.368 123.368 118.164 5.204 RESID 71 (K): HA 3.925 3.925 4.055 -0.130 RESID 71 (K): C 178.755 178.755 177.319 1.436 RESID 71 (K): CA 59.502 59.502 58.127 1.375 RESID 71 (K): CB 32.028 32.028 32.280 -0.252 RESID 71 (K): H 8.099 8.099 7.488 0.611 RESID 72 (L): N 117.830 117.830 117.175 0.655 RESID 72 (L): HA 3.992 3.992 4.192 -0.200 RESID 72 (L): C 175.462 175.462 177.648 -2.186 RESID 72 (L): CA 55.069 55.069 55.970 -0.901 RESID 72 (L): CB 42.155 42.155 42.822 -0.667 RESID 72 (L): H 7.866 7.866 7.132 0.734 RESID 73 (N): N 113.996 113.996 114.568 -0.572 RESID 73 (N): HA 4.339 4.339 4.559 -0.220 RESID 73 (N): C 175.753 175.753 174.733 1.020 RESID 73 (N): CA 54.474 54.474 53.907 0.567 RESID 73 (N): CB 37.479 37.479 41.352 -3.873 RESID 73 (N): H 8.026 8.026 7.760 0.266 RESID 74 (Y): N 122.244 122.244 118.380 3.864 RESID 74 (Y): HA 5.277 5.277 4.870 0.407 RESID 74 (Y): C 177.548 177.548 175.539 2.009 RESID 74 (Y): CA 54.059 54.059 56.806 -2.747 RESID 74 (Y): CB 35.376 35.376 38.242 -2.866 RESID 74 (Y): H 8.613 8.613 6.992 1.621 RESID 75 (M): N 117.619 117.619 119.649 -2.030 RESID 75 (M): HA 4.275 4.275 3.995 0.280 RESID 75 (M): C 178.716 178.716 176.134 2.582 RESID 75 (M): CA 57.231 57.231 59.247 -2.016 RESID 75 (M): CB 30.304 30.304 32.047 -1.743 RESID 75 (M): H 7.722 7.722 7.885 -0.163 RESID 76 (H): N 117.559 117.559 118.386 -0.827 RESID 76 (H): HA 4.467 4.467 4.479 -0.012 RESID 76 (H): CA 58.997 58.997 59.422 -0.425 RESID 76 (H): CB 27.437 27.437 29.433 -1.996 RESID 76 (H): H 8.865 8.865 8.085 0.780 RESID 77 (I): N 119.750 119.750 120.150 -0.400 RESID 77 (I): HA 3.584 3.584 3.717 -0.133 RESID 77 (I): C 177.168 177.168 178.053 -0.885 RESID 77 (I): CA 64.204 64.204 64.196 0.008 RESID 77 (I): CB 37.800 37.800 37.730 0.070 RESID 77 (I): H 7.356 7.356 7.580 -0.224 RESID 78 (A): N 120.662 120.662 122.111 -1.449 RESID 78 (A): HA 3.930 3.930 3.905 0.025 RESID 78 (A): C 178.936 178.936 178.634 0.302 RESID 78 (A): CA 56.421 56.421 55.762 0.659 RESID 78 (A): CB 18.987 18.987 18.056 0.931 RESID 78 (A): H 8.054 8.054 8.418 -0.364 RESID 79 (N): N 114.176 114.176 117.233 -3.057 RESID 79 (N): HA 4.444 4.444 4.720 -0.276 RESID 79 (N): C 177.625 177.625 177.552 0.073 RESID 79 (N): CA 56.051 56.051 55.907 0.144 RESID 79 (N): CB 38.224 38.224 38.034 0.190 RESID 79 (N): H 8.531 8.531 7.777 0.754 RESID 80 (A): N 123.670 123.670 121.935 1.735 RESID 80 (A): HA 4.128 4.128 4.175 -0.047 RESID 80 (A): C 180.727 180.727 179.810 0.917 RESID 80 (A): CA 55.162 55.162 54.646 0.516 RESID 80 (A): CB 18.262 18.262 18.521 -0.259 RESID 80 (A): H 7.822 7.822 7.755 0.067 RESID 81 (L): N 120.065 120.065 118.581 1.484 RESID 81 (L): HA 3.992 3.992 3.973 0.019 RESID 81 (L): C 177.550 177.550 179.522 -1.972 RESID 81 (L): CA 57.873 57.873 57.372 0.501 RESID 81 (L): CB 42.339 42.339 41.969 0.370 RESID 81 (L): H 8.526 8.526 7.452 1.074 RESID 82 (E): N 119.844 119.844 118.614 1.230 RESID 82 (E): HA 3.995 3.995 3.992 0.003 RESID 82 (E): C 178.510 178.510 178.848 -0.338 RESID 82 (E): CA 59.671 59.671 59.209 0.462 RESID 82 (E): CB 28.804 28.804 28.631 0.173 RESID 82 (E): H 8.429 8.429 8.819 -0.390 RESID 83 (E): N 118.585 118.585 120.838 -2.253 RESID 83 (E): HA 4.054 4.054 4.118 -0.064 RESID 83 (E): C 179.516 179.516 178.486 1.030 RESID 83 (E): CA 59.904 59.904 58.627 1.277 RESID 83 (E): CB 28.959 28.959 29.493 -0.534 RESID 83 (E): H 8.138 8.138 7.987 0.151 RESID 84 (K): N 119.135 119.135 119.439 -0.304 RESID 84 (K): HA 4.120 4.120 4.104 0.016 RESID 84 (K): CA 59.708 59.708 59.007 0.701 RESID 84 (K): H 8.690 8.690 7.843 0.847 RESID 85 (K): N 118.012 118.012 118.050 -0.038 RESID 85 (K): HA 4.457 4.457 4.115 0.342 RESID 85 (K): H 8.109 8.109 7.524 0.585 RESID 86 (K): N 119.839 119.839 118.097 1.742 RESID 86 (K): HA 3.918 3.918 3.983 -0.065 RESID 86 (K): CA 63.298 63.298 59.259 4.039 RESID 86 (K): H 8.577 8.577 7.630 0.947 RESID 87 (E): N 119.674 119.674 118.660 1.014 RESID 87 (E): HA 3.991 3.991 4.146 -0.155 RESID 87 (E): CA 59.239 59.239 58.275 0.964 RESID 87 (E): CB 29.112 29.112 29.831 -0.719 RESID 87 (E): H 8.402 8.402 7.750 0.651 RESID 88 (A): N 121.869 121.869 122.476 -0.607 RESID 88 (A): HA 4.082 4.082 3.805 0.277 RESID 88 (A): C 179.999 179.999 179.531 0.468 RESID 88 (A): CA 54.938 54.938 54.757 0.181 RESID 88 (A): CB 18.417 18.417 17.417 1.000 RESID 88 (A): H 8.043 8.043 7.417 0.626 RESID 89 (E): N 115.931 115.931 117.786 -1.855 RESID 89 (E): HA 4.004 4.004 3.917 0.087 RESID 89 (E): C 178.454 178.454 179.570 -1.116 RESID 89 (E): CA 58.394 58.394 59.204 -0.810 RESID 89 (E): CB 29.144 29.144 29.001 0.143 RESID 89 (E): H 8.058 8.058 7.869 0.189 RESID 90 (R): N 119.607 119.607 116.730 2.877 RESID 90 (R): HA 4.183 4.183 4.157 0.026 RESID 90 (R): C 177.870 177.870 177.695 0.175 RESID 90 (R): CA 58.265 58.265 58.557 -0.292 RESID 90 (R): CB 30.249 30.249 29.674 0.575 RESID 90 (R): H 7.791 7.791 7.686 0.105 RESID 91 (K): N 118.638 118.638 119.449 -0.811 RESID 91 (K): HA 4.197 4.197 4.079 0.118 RESID 91 (K): C 177.087 177.087 177.649 -0.562 RESID 91 (K): CA 57.606 57.606 58.795 -1.189 RESID 91 (K): CB 32.620 32.620 32.010 0.611 RESID 91 (K): H 7.709 7.709 7.209 0.500 RESID 92 (L): N 119.640 119.640 117.056 2.584 RESID 92 (L): HA 4.329 4.329 4.128 0.201 RESID 92 (L): C 177.464 177.464 177.756 -0.292 RESID 92 (L): CA 55.618 55.618 56.352 -0.734 RESID 92 (L): CB 42.355 42.355 41.993 0.362 RESID 92 (L): H 7.766 7.766 7.617 0.149 RESID 93 (M): N 119.121 119.121 117.474 1.647 RESID 93 (M): HA 4.570 4.570 4.507 0.063 RESID 93 (M): C 176.224 176.224 176.550 -0.326 RESID 93 (M): CA 55.648 55.648 55.973 -0.325 RESID 93 (M): CB 32.978 32.978 34.667 -1.689 RESID 93 (M): H 7.973 7.973 7.462 0.511 RESID 94 (T): N 114.125 114.125 118.717 -4.592 RESID 94 (T): HA 4.375 4.375 4.207 0.168 RESID 94 (T): C 173.550 173.550 173.082 0.468 RESID 94 (T): CA 61.682 61.682 64.672 -2.990 RESID 94 (T): CB 70.027 70.027 69.266 0.761 RESID 94 (T): H 8.025 8.025 7.709 0.316 N HA C CA CB H RESID 3 (S): -2.364 0.009 0.081 -0.438 0.152 -0.298 RESID 4 (E): -0.571 -0.034 ----- 0.540 -1.342 0.254 RESID 5 (Y): -0.349 0.286 ----- -0.241 -0.517 0.663 RESID 6 (R): 1.963 -0.017 -0.837 1.625 0.064 0.398 RESID 7 (E): -4.331 0.100 -0.003 0.040 -0.521 0.204 RESID 8 (M): -2.348 0.332 -0.074 -0.043 -0.513 0.216 RESID 9 (L): 4.392 -0.012 0.009 1.260 1.407 0.460 RESID 10 (L): 1.414 -0.114 -3.370 1.742 1.632 0.842 RESID 11 (L): -0.764 0.169 0.982 -0.240 1.177 0.745 RESID 12 (T): 1.881 -0.099 -1.734 0.800 0.237 0.051 RESID 13 (G): 15.269 ----- -2.641 1.303 ----- -0.878 RESID 14 (L): -1.036 -0.133 0.261 0.576 0.833 1.526 RESID 15 (D): -1.213 0.016 -0.679 -0.568 -3.063 1.125 RESID 16 (H): -2.283 0.081 ----- -0.104 -0.729 0.191 RESID 17 (I): -3.291 0.162 1.575 0.412 -2.192 -0.392 RESID 18 (T): 3.126 -0.160 -0.715 0.878 0.651 0.012 RESID 19 (E): -0.935 -0.027 ----- -0.304 0.014 -0.022 RESID 20 (E): ----- 0.071 1.065 0.485 0.065 ----- RESID 21 (E): 1.177 0.062 0.039 0.139 0.415 -0.230 RESID 22 (L): 2.506 0.043 -0.131 -0.236 0.151 1.687 RESID 23 (K): 1.578 -0.104 0.326 1.457 0.573 0.053 RESID 24 (R): -0.002 -0.017 -0.760 0.318 -0.381 -0.138 RESID 25 (F): -1.503 -0.552 0.130 0.998 0.214 0.429 RESID 26 (K): -1.212 -0.247 -1.949 1.960 1.104 0.588 RESID 27 (Y): -2.440 -0.122 1.284 0.331 -1.029 -0.118 RESID 28 (F): -1.331 0.090 2.439 0.280 0.320 0.136 RESID 29 (A): 3.076 -0.251 0.290 1.537 -1.970 0.821 RESID 30 (L): -2.487 -0.894 1.348 4.881 2.332 -0.280 RESID 31 (T): 11.424 0.159 0.931 -0.381 -0.418 -0.896 RESID 32 (E): 1.108 -0.015 -1.131 0.560 2.230 -0.602 RESID 33 (F): -4.566 0.018 ----- -1.314 1.546 0.826 RESID 34 (Q): ----- 0.308 -0.211 -0.060 -0.578 -0.038 RESID 35 (I): -1.116 0.426 -2.157 -1.810 2.764 -0.608 RESID 36 (A): -3.506 -0.032 0.558 -0.239 -0.093 -0.075 RESID 37 (R): -1.433 -0.255 ----- 1.292 0.016 -0.042 RESID 38 (S): -3.456 -0.180 2.068 -0.630 -0.379 -0.062 RESID 39 (T): 1.450 -0.130 -0.685 0.764 0.545 -0.362 RESID 40 (L): -2.755 0.043 -0.491 -1.428 0.892 0.057 RESID 41 (D): 0.039 0.067 -0.296 -0.206 -1.517 0.442 RESID 42 (V): 1.557 -0.363 0.313 0.042 0.389 -0.477 RESID 43 (A): -0.506 0.369 -0.815 -2.684 0.952 -0.393 RESID 44 (D): 2.531 -0.217 1.580 1.518 -8.170 -0.833 RESID 45 (R): 5.395 -0.525 -0.467 2.713 2.456 1.072 RESID 46 (T): 7.489 -0.300 3.661 -4.409 -37.608 0.488 RESID 47 (E): -3.145 -0.168 0.762 ----- -0.213 0.465 RESID 48 (L): -0.836 -0.238 -1.692 0.332 -0.129 -0.115 RESID 49 (A): -0.943 -0.141 -0.629 0.750 -0.172 0.213 RESID 50 (D): -2.399 0.054 0.919 0.832 -1.279 0.421 RESID 51 (H): -2.612 -0.065 ----- -0.949 -2.510 0.387 RESID 52 (L): 2.776 -0.295 -0.064 0.728 -1.627 0.153 RESID 53 (I): 1.476 -0.459 0.211 2.913 0.947 0.605 RESID 54 (Q): 2.828 0.073 0.135 0.872 0.428 0.781 RESID 55 (S): -4.582 0.303 0.917 0.703 0.800 0.047 RESID 56 (A): -1.570 0.265 1.721 0.437 1.199 0.265 RESID 57 (G): 3.372 ----- 0.934 -0.659 ----- 0.377 RESID 58 (A): 0.414 -0.119 -2.099 1.965 0.178 0.295 RESID 59 (A): -1.409 -1.399 1.303 0.549 -0.067 -0.199 RESID 60 (S): -1.558 -0.126 -0.270 -0.422 0.165 -0.077 RESID 61 (A): -2.421 0.041 0.079 0.828 0.161 1.064 RESID 62 (V): -1.480 0.050 -0.497 1.039 0.188 -0.170 RESID 63 (T): 3.869 0.175 0.586 2.802 -0.750 0.263 RESID 64 (K): 0.304 -0.288 0.109 0.930 2.173 1.200 RESID 65 (A): -1.774 -0.202 -0.959 0.825 0.044 0.372 RESID 66 (I): 1.857 -0.218 -0.694 4.447 1.182 1.031 RESID 67 (N): -1.496 -0.090 0.370 -0.085 -0.305 -0.333 RESID 68 (I): 0.364 -0.442 -0.283 1.074 -0.775 0.438 RESID 69 (F): -1.808 0.125 0.921 1.583 -1.510 0.606 RESID 70 (Q): -0.865 0.368 2.203 1.101 -0.592 0.187 RESID 71 (K): 5.204 -0.130 1.436 1.375 -0.252 0.611 RESID 72 (L): 0.655 -0.200 -2.186 -0.901 -0.667 0.734 RESID 73 (N): -0.572 -0.220 1.020 0.567 -3.873 0.266 RESID 74 (Y): 3.864 0.407 2.009 -2.747 -2.866 1.621 RESID 75 (M): -2.030 0.280 2.582 -2.016 -1.743 -0.163 RESID 76 (H): -0.827 -0.012 ----- -0.425 -1.996 0.780 RESID 77 (I): -0.400 -0.133 -0.885 0.008 0.070 -0.224 RESID 78 (A): -1.449 0.025 0.302 0.659 0.931 -0.364 RESID 79 (N): -3.057 -0.276 0.073 0.144 0.190 0.754 RESID 80 (A): 1.735 -0.047 0.917 0.516 -0.259 0.067 RESID 81 (L): 1.484 0.019 -1.972 0.501 0.370 1.074 RESID 82 (E): 1.230 0.003 -0.338 0.462 0.173 -0.390 RESID 83 (E): -2.253 -0.064 1.030 1.277 -0.534 0.151 RESID 84 (K): -0.304 0.016 ----- 0.701 ----- 0.847 RESID 85 (K): -0.038 0.342 ----- ----- ----- 0.585 RESID 86 (K): 1.742 -0.065 ----- 4.039 ----- 0.947 RESID 87 (E): 1.014 -0.155 ----- 0.964 -0.719 0.651 RESID 88 (A): -0.607 0.277 0.468 0.181 1.000 0.626 RESID 89 (E): -1.855 0.087 -1.116 -0.810 0.143 0.189 RESID 90 (R): 2.877 0.026 0.175 -0.292 0.575 0.105 RESID 91 (K): -0.811 0.118 -0.562 -1.189 0.611 0.500 RESID 92 (L): 2.584 0.201 -0.292 -0.734 0.362 0.149 RESID 93 (M): 1.647 0.063 -0.326 -0.325 -1.689 0.511 RESID 94 (T): -4.592 0.168 0.468 -2.990 0.761 0.316 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 91 Average Difference: -0.100 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 95 Average Difference: 0.038 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 81 Average Difference: -0.092 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 91 Average Difference: -0.394 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 4.272 ppm Count: 88 Average Difference: 0.567 +/- 4.259 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 92 Average Difference: -0.267 +/- 0.537 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 122.731 -2.963 RESID 2 (E): HA 4.020 4.020 4.181 -0.161 RESID 2 (E): C 178.535 178.535 178.170 0.365 RESID 2 (E): CA 60.749 60.749 59.630 1.119 RESID 2 (E): CB 29.107 29.107 29.434 -0.327 RESID 2 (E): H 8.426 8.426 8.915 -0.489 RESID 3 (S): N 113.553 113.553 114.996 -1.443 RESID 3 (S): HA 4.235 4.235 4.239 -0.004 RESID 3 (S): C 176.578 176.578 176.524 0.054 RESID 3 (S): CA 61.448 61.448 61.538 -0.089 RESID 3 (S): CB 62.746 62.746 62.835 -0.089 RESID 3 (S): H 8.151 8.151 8.253 -0.102 RESID 4 (E): N 122.599 122.599 121.262 1.337 RESID 4 (E): HA 4.077 4.077 4.199 -0.122 RESID 4 (E): CA 59.416 59.416 58.578 0.839 RESID 4 (E): CB 28.261 28.261 28.951 -0.690 RESID 4 (E): H 8.051 8.051 8.642 -0.591 RESID 5 (Y): N 119.991 119.991 120.660 -0.669 RESID 5 (Y): HA 4.472 4.472 4.263 0.209 RESID 5 (Y): CA 60.913 60.913 61.275 -0.362 RESID 5 (Y): CB 37.953 37.953 38.779 -0.827 RESID 5 (Y): H 8.339 8.339 8.038 0.301 RESID 6 (R): N 120.010 120.010 118.007 2.003 RESID 6 (R): HA 3.759 3.759 3.852 -0.093 RESID 6 (R): C 177.365 177.365 178.081 -0.716 RESID 6 (R): CA 60.661 60.661 58.988 1.673 RESID 6 (R): CB 30.338 30.338 29.749 0.589 RESID 6 (R): H 8.202 8.202 8.166 0.036 RESID 7 (E): N 116.287 116.287 120.617 -4.330 RESID 7 (E): HA 4.050 4.050 4.038 0.012 RESID 7 (E): C 178.544 178.544 178.293 0.251 RESID 7 (E): CA 59.414 59.414 59.008 0.406 RESID 7 (E): CB 29.023 29.023 29.742 -0.719 RESID 7 (E): H 8.165 8.165 7.887 0.278 RESID 8 (M): N 116.181 116.181 119.379 -3.198 RESID 8 (M): HA 4.411 4.411 4.143 0.268 RESID 8 (M): C 177.616 177.616 177.880 -0.264 RESID 8 (M): CA 59.067 59.067 57.958 1.109 RESID 8 (M): CB 32.089 32.089 32.367 -0.279 RESID 8 (M): H 8.168 8.168 7.853 0.315 RESID 9 (L): N 122.056 122.056 118.283 3.773 RESID 9 (L): HA 3.981 3.981 3.903 0.078 RESID 9 (L): C 177.211 177.211 177.432 -0.221 RESID 9 (L): CA 58.501 58.501 57.215 1.286 RESID 9 (L): CB 42.298 42.298 41.617 0.681 RESID 9 (L): H 7.883 7.883 7.207 0.676 RESID 10 (L): N 117.952 117.952 116.030 1.922 RESID 10 (L): HA 3.954 3.954 3.926 0.028 RESID 10 (L): C 176.132 176.132 179.148 -3.016 RESID 10 (L): CA 58.392 58.392 56.997 1.395 RESID 10 (L): CB 43.732 43.732 42.162 1.570 RESID 10 (L): H 8.011 8.011 7.069 0.942 RESID 11 (L): N 116.301 116.301 118.007 -1.706 RESID 11 (L): HA 4.150 4.150 3.985 0.165 RESID 11 (L): C 179.384 179.384 178.356 1.028 RESID 11 (L): CA 57.940 57.940 58.008 -0.068 RESID 11 (L): CB 41.667 41.667 40.767 0.900 RESID 11 (L): H 8.916 8.916 8.077 0.839 RESID 12 (T): N 112.429 112.429 110.348 2.081 RESID 12 (T): HA 4.148 4.148 4.242 -0.094 RESID 12 (T): C 174.055 174.055 175.527 -1.472 RESID 12 (T): CA 65.127 65.127 63.946 1.181 RESID 12 (T): CB 68.421 68.421 67.980 0.441 RESID 12 (T): H 7.753 7.753 7.756 -0.003 RESID 13 (G): N 124.320 124.320 108.025 16.295 RESID 13 (G): C 173.259 173.259 174.669 -1.410 RESID 13 (G): CA 46.434 46.434 44.936 1.498 RESID 13 (G): H 7.019 7.019 8.004 -0.985 RESID 14 (L): N 121.922 121.922 121.971 -0.049 RESID 14 (L): HA 3.916 3.916 4.344 -0.428 RESID 14 (L): C 178.842 178.842 178.470 0.372 RESID 14 (L): CA 58.050 58.050 57.215 0.835 RESID 14 (L): CB 41.826 41.826 41.636 0.190 RESID 14 (L): H 8.941 8.941 7.368 1.573 RESID 15 (D): N 115.417 115.417 118.267 -2.850 RESID 15 (D): HA 4.499 4.499 4.492 0.007 RESID 15 (D): C 175.905 175.905 176.874 -0.969 RESID 15 (D): CA 54.805 54.805 55.855 -1.050 RESID 15 (D): CB 37.826 37.826 40.932 -3.106 RESID 15 (D): H 9.012 9.012 7.863 1.149 RESID 16 (H): N 114.840 114.840 115.649 -0.809 RESID 16 (H): HA 4.734 4.734 4.703 0.031 RESID 16 (H): CA 55.572 55.572 56.095 -0.523 RESID 16 (H): CB 29.222 29.222 30.097 -0.875 RESID 16 (H): H 7.807 7.807 8.370 -0.563 RESID 17 (I): N 111.347 111.347 114.039 -2.692 RESID 17 (I): HA 4.961 4.961 4.664 0.297 RESID 17 (I): C 176.154 176.154 174.549 1.605 RESID 17 (I): CA 59.512 59.512 58.812 0.700 RESID 17 (I): CB 39.674 39.674 40.929 -1.255 RESID 17 (I): H 7.041 7.041 7.362 -0.321 RESID 18 (T): N 114.804 114.804 110.656 4.148 RESID 18 (T): HA 4.384 4.384 4.556 -0.172 RESID 18 (T): C 174.991 174.991 176.118 -1.127 RESID 18 (T): CA 61.063 61.063 60.560 0.503 RESID 18 (T): CB 71.227 71.227 70.665 0.562 RESID 18 (T): H 8.672 8.672 8.465 0.207 RESID 19 (E): N 119.385 119.385 122.550 -3.165 RESID 19 (E): HA 4.032 4.032 3.987 0.045 RESID 19 (E): CA 59.872 59.872 59.770 0.102 RESID 19 (E): CB 28.951 28.951 28.732 0.219 RESID 19 (E): H 8.886 8.886 8.969 -0.083 RESID 20 (E): HA 4.090 4.090 4.121 -0.031 RESID 20 (E): C 179.664 179.664 178.952 0.712 RESID 20 (E): CA 59.595 59.595 59.046 0.549 RESID 20 (E): CB 29.043 29.043 28.982 0.061 RESID 21 (E): N 120.346 120.346 119.361 0.985 RESID 21 (E): HA 4.270 4.270 4.300 -0.030 RESID 21 (E): C 179.079 179.079 178.842 0.237 RESID 21 (E): CA 58.518 58.518 57.462 1.056 RESID 21 (E): CB 29.885 29.885 29.404 0.481 RESID 21 (E): H 7.611 7.611 7.602 0.009 RESID 22 (L): N 122.508 122.508 120.399 2.109 RESID 22 (L): HA 4.132 4.132 4.098 0.034 RESID 22 (L): C 178.698 178.698 178.992 -0.294 RESID 22 (L): CA 57.861 57.861 58.320 -0.459 RESID 22 (L): CB 41.720 41.720 41.644 0.076 RESID 22 (L): H 9.016 9.016 7.915 1.101 RESID 23 (K): N 119.162 119.162 117.025 2.137 RESID 23 (K): HA 3.986 3.986 4.091 -0.105 RESID 23 (K): C 179.624 179.624 178.911 0.713 RESID 23 (K): CA 60.691 60.691 59.229 1.462 RESID 23 (K): CB 32.394 32.394 32.037 0.357 RESID 23 (K): H 7.777 7.777 7.791 -0.014 RESID 24 (R): N 119.502 119.502 120.026 -0.524 RESID 24 (R): HA 4.201 4.201 4.231 -0.030 RESID 24 (R): C 178.260 178.260 178.917 -0.657 RESID 24 (R): CA 59.232 59.232 59.203 0.028 RESID 24 (R): CB 29.794 29.794 30.273 -0.479 RESID 24 (R): H 7.397 7.397 7.401 -0.004 RESID 25 (F): N 120.567 120.567 120.487 0.080 RESID 25 (F): HA 3.868 3.868 4.339 -0.471 RESID 25 (F): C 177.302 177.302 177.056 0.246 RESID 25 (F): CA 62.181 62.181 61.471 0.710 RESID 25 (F): CB 39.543 39.543 39.252 0.291 RESID 25 (F): H 8.798 8.798 8.503 0.295 RESID 26 (K): N 117.901 117.901 117.861 0.040 RESID 26 (K): HA 3.674 3.674 3.852 -0.178 RESID 26 (K): C 177.118 177.118 179.064 -1.946 RESID 26 (K): CA 60.962 60.962 59.130 1.831 RESID 26 (K): CB 33.039 33.039 32.260 0.779 RESID 26 (K): H 8.841 8.841 7.925 0.916 RESID 27 (Y): N 118.480 118.480 121.929 -3.449 RESID 27 (Y): HA 4.156 4.156 4.190 -0.034 RESID 27 (Y): C 178.460 178.460 177.119 1.341 RESID 27 (Y): CA 61.457 61.457 61.117 0.340 RESID 27 (Y): CB 37.747 37.747 38.632 -0.885 RESID 27 (Y): H 7.645 7.645 7.748 -0.103 RESID 28 (F): N 117.525 117.525 117.197 0.328 RESID 28 (F): HA 4.246 4.246 3.923 0.323 RESID 28 (F): C 178.827 178.827 177.140 1.687 RESID 28 (F): CA 60.802 60.802 61.186 -0.384 RESID 28 (F): CB 40.077 40.077 39.014 1.063 RESID 28 (F): H 7.741 7.741 7.919 -0.178 RESID 29 (A): N 123.372 123.372 119.803 3.569 RESID 29 (A): HA 3.973 3.973 4.138 -0.165 RESID 29 (A): C 178.340 178.340 177.957 0.383 RESID 29 (A): CA 55.322 55.322 53.748 1.574 RESID 29 (A): CB 17.204 17.204 19.026 -1.822 RESID 29 (A): H 8.840 8.840 7.683 1.157 RESID 30 (L): N 117.039 117.039 119.169 -2.130 RESID 30 (L): HA 4.039 4.039 4.972 -0.933 RESID 30 (L): C 178.373 178.373 176.973 1.400 RESID 30 (L): CA 58.344 58.344 53.472 4.872 RESID 30 (L): CB 41.927 41.927 39.765 2.162 RESID 30 (L): H 7.443 7.443 7.601 -0.158 RESID 31 (T): N 125.874 125.874 113.701 12.173 RESID 31 (T): HA 4.228 4.228 4.066 0.162 RESID 31 (T): C 176.282 176.282 175.435 0.847 RESID 31 (T): CA 63.328 63.328 63.658 -0.330 RESID 31 (T): CB 69.170 69.170 69.478 -0.309 RESID 31 (T): H 7.014 7.014 7.871 -0.857 RESID 32 (E): N 120.558 120.558 120.378 0.180 RESID 32 (E): HA 4.152 4.152 4.166 -0.014 RESID 32 (E): C 175.968 175.968 176.493 -0.525 RESID 32 (E): CA 57.781 57.781 57.212 0.569 RESID 32 (E): CB 31.061 31.061 28.706 2.354 RESID 32 (E): H 7.808 7.808 8.247 -0.439 RESID 33 (F): N 114.045 114.045 117.843 -3.798 RESID 33 (F): HA 4.470 4.470 4.682 -0.212 RESID 33 (F): CA 57.498 57.498 58.354 -0.856 RESID 33 (F): CB 40.543 40.543 39.245 1.298 RESID 33 (F): H 8.390 8.390 7.340 1.050 RESID 34 (Q): HA 4.270 4.270 3.974 0.296 RESID 34 (Q): C 174.516 174.516 175.154 -0.638 RESID 34 (Q): CA 56.154 56.154 56.076 0.078 RESID 34 (Q): CB 26.321 26.321 26.688 -0.367 RESID 34 (Q): H 7.968 7.968 8.175 -0.207 RESID 35 (I): N 119.653 119.653 121.133 -1.480 RESID 35 (I): HA 4.371 4.371 3.833 0.538 RESID 35 (I): C 173.592 173.592 176.272 -2.680 RESID 35 (I): CA 59.410 59.410 61.927 -2.517 RESID 35 (I): CB 41.757 41.757 38.367 3.389 RESID 35 (I): H 7.455 7.455 8.134 -0.679 RESID 36 (A): N 126.668 126.668 129.713 -3.045 RESID 36 (A): HA 4.268 4.268 4.316 -0.048 RESID 36 (A): C 178.784 178.784 178.095 0.689 RESID 36 (A): CA 52.182 52.182 52.314 -0.132 RESID 36 (A): CB 19.265 19.265 19.812 -0.548 RESID 36 (A): H 8.238 8.238 8.387 -0.149 RESID 37 (R): N 123.068 123.068 122.753 0.315 RESID 37 (R): HA 3.816 3.816 4.041 -0.225 RESID 37 (R): CA 59.838 59.838 58.789 1.049 RESID 37 (R): CB 29.932 29.932 30.086 -0.154 RESID 37 (R): H 8.820 8.820 8.840 -0.020 RESID 38 (S): N 112.348 112.348 114.785 -2.437 RESID 38 (S): HA 4.178 4.178 4.265 -0.087 RESID 38 (S): C 178.315 178.315 176.121 2.194 RESID 38 (S): CA 60.772 60.772 60.997 -0.225 RESID 38 (S): CB 62.061 62.061 62.715 -0.654 RESID 38 (S): H 8.517 8.517 8.436 0.081 RESID 39 (T): N 117.311 117.311 114.590 2.721 RESID 39 (T): HA 4.025 4.025 4.056 -0.031 RESID 39 (T): C 175.203 175.203 176.158 -0.955 RESID 39 (T): CA 64.904 64.904 64.407 0.497 RESID 39 (T): CB 68.726 68.726 68.674 0.052 RESID 39 (T): H 7.231 7.231 7.403 -0.172 RESID 40 (L): N 118.713 118.713 121.388 -2.675 RESID 40 (L): HA 4.031 4.031 3.974 0.057 RESID 40 (L): C 177.743 177.743 178.054 -0.311 RESID 40 (L): CA 56.063 56.063 57.722 -1.659 RESID 40 (L): CB 42.294 42.294 41.368 0.926 RESID 40 (L): H 7.552 7.552 7.687 -0.135 RESID 41 (D): N 119.468 119.468 119.243 0.225 RESID 41 (D): HA 4.497 4.497 4.419 0.078 RESID 41 (D): C 177.111 177.111 177.454 -0.343 RESID 41 (D): CA 56.594 56.594 56.952 -0.358 RESID 41 (D): CB 39.954 39.954 41.643 -1.689 RESID 41 (D): H 8.153 8.153 7.764 0.389 RESID 42 (V): N 111.960 111.960 111.365 0.595 RESID 42 (V): HA 4.328 4.328 4.579 -0.251 RESID 42 (V): C 175.994 175.994 175.908 0.086 RESID 42 (V): CA 60.742 60.742 60.700 0.042 RESID 42 (V): CB 32.741 32.741 31.751 0.990 RESID 42 (V): H 7.293 7.293 7.761 -0.468 RESID 43 (A): N 124.575 124.575 125.121 -0.546 RESID 43 (A): HA 4.326 4.326 3.907 0.419 RESID 43 (A): C 177.972 177.972 178.992 -1.020 RESID 43 (A): CA 53.078 53.078 55.866 -2.788 RESID 43 (A): CB 19.451 19.451 18.104 1.347 RESID 43 (A): H 7.626 7.626 8.312 -0.686 RESID 44 (D): N 119.810 119.810 117.234 2.576 RESID 44 (D): HA 4.060 4.060 4.300 -0.240 RESID 44 (D): C 179.346 179.346 177.935 1.411 RESID 44 (D): CA 58.324 58.324 56.804 1.520 RESID 44 (D): CB 31.932 31.932 40.095 -8.163 RESID 44 (D): H 8.002 8.002 8.869 -0.867 RESID 45 (R): N 123.564 123.564 118.843 4.721 RESID 45 (R): HA 3.769 3.769 4.308 -0.539 RESID 45 (R): C 177.492 177.492 178.104 -0.612 RESID 45 (R): CA 60.809 60.809 58.234 2.575 RESID 45 (R): CB 33.014 33.014 30.154 2.860 RESID 45 (R): H 8.611 8.611 7.512 1.099 RESID 46 (T): N 118.315 118.315 114.156 4.159 RESID 46 (T): HA 4.051 4.051 4.291 -0.240 RESID 46 (T): C 179.947 179.947 176.230 3.717 RESID 46 (T): CA 59.605 59.605 65.581 -5.976 RESID 46 (T): CB 32.375 32.375 69.259 -36.884 RESID 46 (T): H 8.182 8.182 7.656 0.526 RESID 47 (E): N 118.691 118.691 121.405 -2.714 RESID 47 (E): HA 4.022 4.022 4.204 -0.182 RESID 47 (E): C 179.758 179.758 178.960 0.798 RESID 47 (E): CB 29.199 29.199 29.536 -0.337 RESID 47 (E): H 8.117 8.117 7.679 0.438 RESID 48 (L): N 120.020 120.020 121.213 -1.193 RESID 48 (L): HA 3.759 3.759 4.054 -0.295 RESID 48 (L): C 177.474 177.474 178.853 -1.379 RESID 48 (L): CA 58.574 58.574 57.757 0.817 RESID 48 (L): CB 41.602 41.602 41.880 -0.278 RESID 48 (L): H 8.355 8.355 8.404 -0.049 RESID 49 (A): N 120.164 120.164 120.872 -0.708 RESID 49 (A): HA 3.689 3.689 3.860 -0.171 RESID 49 (A): C 178.552 178.552 179.197 -0.645 RESID 49 (A): CA 56.129 56.129 55.372 0.757 RESID 49 (A): CB 17.636 17.636 17.934 -0.298 RESID 49 (A): H 8.224 8.224 7.747 0.477 RESID 50 (D): N 115.824 115.824 117.621 -1.797 RESID 50 (D): HA 4.418 4.418 4.330 0.088 RESID 50 (D): C 179.108 179.108 178.092 1.016 RESID 50 (D): CA 57.921 57.921 57.085 0.836 RESID 50 (D): CB 39.763 39.763 41.129 -1.366 RESID 50 (D): H 8.041 8.041 7.666 0.375 RESID 51 (H): N 117.866 117.866 119.385 -1.519 RESID 51 (H): HA 4.465 4.465 4.228 0.237 RESID 51 (H): CA 58.490 58.490 59.656 -1.166 RESID 51 (H): CB 28.065 28.065 30.267 -2.202 RESID 51 (H): H 8.541 8.541 7.904 0.637 RESID 52 (L): N 120.279 120.279 118.202 2.077 RESID 52 (L): HA 3.626 3.626 3.883 -0.257 RESID 52 (L): C 178.488 178.488 178.408 0.080 RESID 52 (L): CA 58.380 58.380 58.077 0.303 RESID 52 (L): CB 39.431 39.431 40.883 -1.452 RESID 52 (L): H 8.529 8.529 8.123 0.406 RESID 53 (I): N 119.478 119.478 118.365 1.113 RESID 53 (I): HA 3.439 3.439 3.869 -0.430 RESID 53 (I): C 178.798 178.798 178.350 0.448 RESID 53 (I): CA 64.985 64.985 64.215 0.770 RESID 53 (I): CB 37.653 37.653 37.365 0.287 RESID 53 (I): H 8.069 8.069 7.484 0.585 RESID 54 (Q): N 119.904 119.904 118.026 1.878 RESID 54 (Q): HA 4.020 4.020 4.040 -0.020 RESID 54 (Q): C 177.668 177.668 177.329 0.339 RESID 54 (Q): CA 58.660 58.660 58.006 0.654 RESID 54 (Q): CB 28.489 28.489 28.046 0.443 RESID 54 (Q): H 8.382 8.382 7.648 0.734 RESID 55 (S): N 110.647 110.647 114.636 -3.989 RESID 55 (S): HA 4.353 4.353 4.216 0.137 RESID 55 (S): C 175.910 175.910 175.128 0.782 RESID 55 (S): CA 61.019 61.019 60.228 0.791 RESID 55 (S): CB 63.997 63.997 63.229 0.768 RESID 55 (S): H 7.623 7.623 7.150 0.473 RESID 56 (A): N 118.590 118.590 119.288 -0.698 RESID 56 (A): HA 4.725 4.725 4.488 0.237 RESID 56 (A): C 178.537 178.537 176.367 2.170 RESID 56 (A): CA 52.712 52.712 52.278 0.435 RESID 56 (A): CB 21.762 21.762 21.089 0.673 RESID 56 (A): H 7.908 7.908 7.487 0.421 RESID 57 (G): N 109.060 109.060 106.332 2.728 RESID 57 (G): C 174.410 174.410 173.620 0.790 RESID 57 (G): CA 44.231 44.231 45.188 -0.957 RESID 57 (G): H 7.996 7.996 7.395 0.601 RESID 58 (A): N 123.460 123.460 123.224 0.236 RESID 58 (A): HA 4.006 4.006 4.101 -0.095 RESID 58 (A): C 177.285 177.285 179.106 -1.821 RESID 58 (A): CA 57.081 57.081 54.637 2.444 RESID 58 (A): CB 19.206 19.206 18.992 0.214 RESID 58 (A): H 8.710 8.710 8.638 0.072 RESID 59 (A): N 118.918 118.918 120.391 -1.473 RESID 59 (A): HA 2.947 2.947 4.229 -1.282 RESID 59 (A): C 181.017 181.017 179.462 1.555 RESID 59 (A): CA 55.393 55.393 54.737 0.656 RESID 59 (A): CB 18.030 18.030 17.747 0.283 RESID 59 (A): H 8.272 8.272 8.528 -0.256 RESID 60 (S): N 112.905 112.905 115.046 -2.141 RESID 60 (S): HA 4.130 4.130 4.210 -0.080 RESID 60 (S): C 176.246 176.246 176.604 -0.358 RESID 60 (S): CA 60.601 60.601 61.980 -1.379 RESID 60 (S): CB 62.796 62.796 62.691 0.105 RESID 60 (S): H 8.218 8.218 8.427 -0.209 RESID 61 (A): N 121.207 121.207 123.577 -2.370 RESID 61 (A): HA 4.156 4.156 4.214 -0.058 RESID 61 (A): C 179.639 179.639 179.633 0.006 RESID 61 (A): CA 55.655 55.655 54.799 0.856 RESID 61 (A): CB 18.550 18.550 18.332 0.218 RESID 61 (A): H 8.583 8.583 7.496 1.087 RESID 62 (V): N 116.024 116.024 118.075 -2.051 RESID 62 (V): HA 3.673 3.673 3.616 0.057 RESID 62 (V): C 177.567 177.567 178.088 -0.521 RESID 62 (V): CA 67.903 67.903 66.892 1.011 RESID 62 (V): CB 31.553 31.553 31.524 0.029 RESID 62 (V): H 7.517 7.517 8.032 -0.515 RESID 63 (T): N 117.797 117.797 112.769 5.028 RESID 63 (T): HA 4.318 4.318 4.136 0.182 RESID 63 (T): C 176.800 176.800 176.369 0.431 RESID 63 (T): CA 68.590 68.590 65.524 3.066 RESID 63 (T): CB 67.818 67.818 68.767 -0.950 RESID 63 (T): H 8.007 8.007 7.815 0.192 RESID 64 (K): N 121.300 121.300 121.024 0.276 RESID 64 (K): HA 3.897 3.897 4.203 -0.306 RESID 64 (K): C 178.721 178.721 178.623 0.098 RESID 64 (K): CA 59.942 59.942 58.261 1.681 RESID 64 (K): CB 34.238 34.238 31.258 2.980 RESID 64 (K): H 8.771 8.771 7.494 1.277 RESID 65 (A): N 121.115 121.115 122.513 -1.398 RESID 65 (A): HA 4.052 4.052 4.306 -0.254 RESID 65 (A): C 178.759 178.759 179.580 -0.821 RESID 65 (A): CA 56.050 56.050 55.048 1.002 RESID 65 (A): CB 18.244 18.244 18.264 -0.020 RESID 65 (A): H 8.598 8.598 8.296 0.302 RESID 66 (I): N 118.735 118.735 118.299 0.436 RESID 66 (I): HA 3.649 3.649 3.826 -0.177 RESID 66 (I): C 177.252 177.252 177.562 -0.310 RESID 66 (I): CA 67.959 67.959 63.534 4.425 RESID 66 (I): CB 38.049 38.049 36.905 1.144 RESID 66 (I): H 8.657 8.657 7.530 1.127 RESID 67 (N): N 117.463 117.463 119.373 -1.910 RESID 67 (N): HA 4.407 4.407 4.695 -0.288 RESID 67 (N): C 178.095 178.095 178.025 0.070 RESID 67 (N): CA 56.569 56.569 56.530 0.039 RESID 67 (N): CB 38.381 38.381 38.792 -0.411 RESID 67 (N): H 7.525 7.525 7.757 -0.232 RESID 68 (I): N 120.886 120.886 119.943 0.943 RESID 68 (I): HA 3.246 3.246 3.821 -0.575 RESID 68 (I): C 177.540 177.540 177.743 -0.203 RESID 68 (I): CA 66.216 66.216 64.833 1.383 RESID 68 (I): CB 37.416 37.416 38.286 -0.870 RESID 68 (I): H 8.170 8.170 7.888 0.282 RESID 69 (F): N 117.836 117.836 120.060 -2.224 RESID 69 (F): HA 4.398 4.398 4.105 0.293 RESID 69 (F): C 178.279 178.279 177.053 1.226 RESID 69 (F): CA 62.837 62.837 61.894 0.943 RESID 69 (F): CB 37.994 37.994 39.118 -1.124 RESID 69 (F): H 8.963 8.963 8.207 0.756 RESID 70 (Q): N 118.145 118.145 118.598 -0.453 RESID 70 (Q): HA 4.142 4.142 3.870 0.272 RESID 70 (Q): C 180.057 180.057 177.844 2.213 RESID 70 (Q): CA 59.786 59.786 58.642 1.144 RESID 70 (Q): CB 27.673 27.673 28.224 -0.550 RESID 70 (Q): H 8.480 8.480 8.382 0.098 RESID 71 (K): N 123.368 123.368 118.477 4.891 RESID 71 (K): HA 3.925 3.925 4.097 -0.172 RESID 71 (K): C 178.755 178.755 177.853 0.902 RESID 71 (K): CA 59.502 59.502 58.340 1.162 RESID 71 (K): CB 32.028 32.028 32.233 -0.205 RESID 71 (K): H 8.099 8.099 7.475 0.624 RESID 72 (L): N 117.830 117.830 117.439 0.391 RESID 72 (L): HA 3.992 3.992 4.161 -0.169 RESID 72 (L): C 175.462 175.462 177.595 -2.133 RESID 72 (L): CA 55.069 55.069 56.174 -1.105 RESID 72 (L): CB 42.155 42.155 42.473 -0.318 RESID 72 (L): H 7.866 7.866 7.464 0.402 RESID 73 (N): N 113.996 113.996 113.710 0.286 RESID 73 (N): HA 4.339 4.339 4.565 -0.226 RESID 73 (N): C 175.753 175.753 174.596 1.157 RESID 73 (N): CA 54.474 54.474 53.547 0.927 RESID 73 (N): CB 37.479 37.479 41.418 -3.939 RESID 73 (N): H 8.026 8.026 7.833 0.193 RESID 74 (Y): N 122.244 122.244 119.075 3.169 RESID 74 (Y): HA 5.277 5.277 4.903 0.374 RESID 74 (Y): C 177.548 177.548 175.355 2.193 RESID 74 (Y): CA 54.059 54.059 56.825 -2.766 RESID 74 (Y): CB 35.376 35.376 38.289 -2.913 RESID 74 (Y): H 8.613 8.613 7.242 1.371 RESID 75 (M): N 117.619 117.619 120.301 -2.682 RESID 75 (M): HA 4.275 4.275 4.068 0.207 RESID 75 (M): C 178.716 178.716 175.966 2.750 RESID 75 (M): CA 57.231 57.231 59.214 -1.983 RESID 75 (M): CB 30.304 30.304 32.181 -1.877 RESID 75 (M): H 7.722 7.722 7.978 -0.256 RESID 76 (H): N 117.559 117.559 119.774 -2.215 RESID 76 (H): HA 4.467 4.467 4.583 -0.116 RESID 76 (H): CA 58.997 58.997 59.062 -0.065 RESID 76 (H): CB 27.437 27.437 30.058 -2.621 RESID 76 (H): H 8.865 8.865 7.921 0.944 RESID 77 (I): N 119.750 119.750 120.289 -0.539 RESID 77 (I): HA 3.584 3.584 3.780 -0.196 RESID 77 (I): C 177.168 177.168 177.180 -0.012 RESID 77 (I): CA 64.204 64.204 63.188 1.016 RESID 77 (I): CB 37.800 37.800 37.945 -0.145 RESID 77 (I): H 7.356 7.356 7.741 -0.385 RESID 78 (A): N 120.662 120.662 122.483 -1.821 RESID 78 (A): HA 3.930 3.930 3.897 0.034 RESID 78 (A): C 178.936 178.936 178.718 0.218 RESID 78 (A): CA 56.421 56.421 55.508 0.913 RESID 78 (A): CB 18.987 18.987 18.369 0.618 RESID 78 (A): H 8.054 8.054 8.154 -0.100 RESID 79 (N): N 114.176 114.176 116.063 -1.887 RESID 79 (N): HA 4.444 4.444 4.667 -0.223 RESID 79 (N): C 177.625 177.625 177.429 0.196 RESID 79 (N): CA 56.051 56.051 56.010 0.041 RESID 79 (N): CB 38.224 38.224 38.276 -0.052 RESID 79 (N): H 8.531 8.531 7.891 0.640 RESID 80 (A): N 123.670 123.670 122.874 0.796 RESID 80 (A): HA 4.128 4.128 4.421 -0.293 RESID 80 (A): C 180.727 180.727 178.910 1.817 RESID 80 (A): CA 55.162 55.162 54.222 0.940 RESID 80 (A): CB 18.262 18.262 18.808 -0.546 RESID 80 (A): H 7.822 7.822 7.388 0.434 RESID 81 (L): N 120.065 120.065 119.026 1.039 RESID 81 (L): HA 3.992 3.992 4.112 -0.120 RESID 81 (L): C 177.550 177.550 179.173 -1.623 RESID 81 (L): CA 57.873 57.873 57.118 0.755 RESID 81 (L): CB 42.339 42.339 41.528 0.811 RESID 81 (L): H 8.526 8.526 7.448 1.078 RESID 82 (E): N 119.844 119.844 118.825 1.019 RESID 82 (E): HA 3.995 3.995 3.983 0.012 RESID 82 (E): C 178.510 178.510 178.652 -0.142 RESID 82 (E): CA 59.671 59.671 59.167 0.504 RESID 82 (E): CB 28.804 28.804 28.790 0.014 RESID 82 (E): H 8.429 8.429 8.565 -0.136 RESID 83 (E): N 118.585 118.585 120.498 -1.913 RESID 83 (E): HA 4.054 4.054 4.071 -0.017 RESID 83 (E): C 179.516 179.516 178.711 0.805 RESID 83 (E): CA 59.904 59.904 58.789 1.115 RESID 83 (E): CB 28.959 28.959 29.023 -0.064 RESID 83 (E): H 8.138 8.138 7.913 0.225 RESID 84 (K): N 119.135 119.135 119.695 -0.560 RESID 84 (K): HA 4.120 4.120 4.052 0.068 RESID 84 (K): CA 59.708 59.708 58.956 0.752 RESID 84 (K): H 8.690 8.690 7.969 0.721 RESID 85 (K): N 118.012 118.012 118.912 -0.900 RESID 85 (K): HA 4.457 4.457 4.099 0.358 RESID 85 (K): H 8.109 8.109 7.704 0.405 RESID 86 (K): N 119.839 119.839 118.268 1.571 RESID 86 (K): HA 3.918 3.918 4.014 -0.096 RESID 86 (K): CA 63.298 63.298 59.139 4.159 RESID 86 (K): H 8.577 8.577 7.598 0.979 RESID 87 (E): N 119.674 119.674 118.604 1.070 RESID 87 (E): HA 3.991 3.991 4.129 -0.138 RESID 87 (E): CA 59.239 59.239 58.610 0.629 RESID 87 (E): CB 29.112 29.112 29.600 -0.488 RESID 87 (E): H 8.402 8.402 7.678 0.724 RESID 88 (A): N 121.869 121.869 122.361 -0.492 RESID 88 (A): HA 4.082 4.082 3.858 0.224 RESID 88 (A): C 179.999 179.999 179.536 0.463 RESID 88 (A): CA 54.938 54.938 54.787 0.151 RESID 88 (A): CB 18.417 18.417 17.567 0.850 RESID 88 (A): H 8.043 8.043 7.874 0.169 RESID 89 (E): N 115.931 115.931 118.185 -2.254 RESID 89 (E): HA 4.004 4.004 3.844 0.160 RESID 89 (E): C 178.454 178.454 179.203 -0.749 RESID 89 (E): CA 58.394 58.394 59.381 -0.987 RESID 89 (E): CB 29.144 29.144 29.075 0.069 RESID 89 (E): H 8.058 8.058 7.713 0.345 RESID 90 (R): N 119.607 119.607 117.275 2.332 RESID 90 (R): HA 4.183 4.183 4.104 0.079 RESID 90 (R): C 177.870 177.870 178.155 -0.285 RESID 90 (R): CA 58.265 58.265 58.176 0.089 RESID 90 (R): CB 30.249 30.249 29.725 0.524 RESID 90 (R): H 7.791 7.791 7.740 0.051 RESID 91 (K): N 118.638 118.638 118.850 -0.212 RESID 91 (K): HA 4.197 4.197 4.099 0.098 RESID 91 (K): C 177.087 177.087 179.201 -2.114 RESID 91 (K): CA 57.606 57.606 58.643 -1.037 RESID 91 (K): CB 32.620 32.620 32.026 0.594 RESID 91 (K): H 7.709 7.709 7.212 0.497 RESID 92 (L): N 119.640 119.640 119.215 0.425 RESID 92 (L): HA 4.329 4.329 4.056 0.273 RESID 92 (L): C 177.464 177.464 177.852 -0.388 RESID 92 (L): CA 55.618 55.618 56.690 -1.072 RESID 92 (L): CB 42.355 42.355 42.206 0.149 RESID 92 (L): H 7.766 7.766 7.442 0.324 RESID 93 (M): N 119.121 119.121 113.754 5.367 RESID 93 (M): HA 4.570 4.570 4.495 0.075 RESID 93 (M): C 176.224 176.224 176.101 0.123 RESID 93 (M): CA 55.648 55.648 54.714 0.934 RESID 93 (M): CB 32.978 32.978 32.550 0.428 RESID 93 (M): H 7.973 7.973 7.473 0.500 RESID 94 (T): N 114.125 114.125 118.203 -4.078 RESID 94 (T): HA 4.375 4.375 4.255 0.120 RESID 94 (T): C 173.550 173.550 173.402 0.148 RESID 94 (T): CA 61.682 61.682 62.867 -1.185 RESID 94 (T): CB 70.027 70.027 69.568 0.459 RESID 94 (T): H 8.025 8.025 7.315 0.710 N HA C CA CB H RESID 3 (S): -1.443 -0.004 0.054 -0.089 -0.089 -0.102 RESID 4 (E): 1.337 -0.122 ----- 0.839 -0.690 -0.591 RESID 5 (Y): -0.669 0.209 ----- -0.362 -0.827 0.301 RESID 6 (R): 2.003 -0.093 -0.716 1.673 0.589 0.036 RESID 7 (E): -4.330 0.012 0.251 0.406 -0.719 0.278 RESID 8 (M): -3.198 0.268 -0.264 1.109 -0.279 0.315 RESID 9 (L): 3.773 0.078 -0.221 1.286 0.681 0.676 RESID 10 (L): 1.922 0.028 -3.016 1.395 1.570 0.942 RESID 11 (L): -1.706 0.165 1.028 -0.068 0.900 0.839 RESID 12 (T): 2.081 -0.094 -1.472 1.181 0.441 -0.003 RESID 13 (G): 16.295 ----- -1.410 1.498 ----- -0.985 RESID 14 (L): -0.049 -0.428 0.372 0.835 0.190 1.573 RESID 15 (D): -2.850 0.007 -0.969 -1.050 -3.106 1.149 RESID 16 (H): -0.809 0.031 ----- -0.523 -0.875 -0.563 RESID 17 (I): -2.692 0.297 1.605 0.700 -1.255 -0.321 RESID 18 (T): 4.148 -0.172 -1.127 0.503 0.562 0.207 RESID 19 (E): -3.165 0.045 ----- 0.102 0.219 -0.083 RESID 20 (E): ----- -0.031 0.712 0.549 0.061 ----- RESID 21 (E): 0.985 -0.030 0.237 1.056 0.481 0.009 RESID 22 (L): 2.109 0.034 -0.294 -0.459 0.076 1.101 RESID 23 (K): 2.137 -0.105 0.713 1.462 0.357 -0.014 RESID 24 (R): -0.524 -0.030 -0.657 0.028 -0.479 -0.004 RESID 25 (F): 0.080 -0.471 0.246 0.710 0.291 0.295 RESID 26 (K): 0.040 -0.178 -1.946 1.831 0.779 0.916 RESID 27 (Y): -3.449 -0.034 1.341 0.340 -0.885 -0.103 RESID 28 (F): 0.328 0.323 1.687 -0.384 1.063 -0.178 RESID 29 (A): 3.569 -0.165 0.383 1.574 -1.822 1.157 RESID 30 (L): -2.130 -0.933 1.400 4.872 2.162 -0.158 RESID 31 (T): 12.173 0.162 0.847 -0.330 -0.309 -0.857 RESID 32 (E): 0.180 -0.014 -0.525 0.569 2.354 -0.439 RESID 33 (F): -3.798 -0.212 ----- -0.856 1.298 1.050 RESID 34 (Q): ----- 0.296 -0.638 0.078 -0.367 -0.207 RESID 35 (I): -1.480 0.538 -2.680 -2.517 3.389 -0.679 RESID 36 (A): -3.045 -0.048 0.689 -0.132 -0.548 -0.149 RESID 37 (R): 0.315 -0.225 ----- 1.049 -0.154 -0.020 RESID 38 (S): -2.437 -0.087 2.194 -0.225 -0.654 0.081 RESID 39 (T): 2.721 -0.031 -0.955 0.497 0.052 -0.172 RESID 40 (L): -2.675 0.057 -0.311 -1.659 0.926 -0.135 RESID 41 (D): 0.225 0.078 -0.343 -0.358 -1.689 0.389 RESID 42 (V): 0.595 -0.251 0.086 0.042 0.990 -0.468 RESID 43 (A): -0.546 0.419 -1.020 -2.788 1.347 -0.686 RESID 44 (D): 2.576 -0.240 1.411 1.520 -8.163 -0.867 RESID 45 (R): 4.721 -0.539 -0.612 2.575 2.860 1.099 RESID 46 (T): 4.159 -0.240 3.717 -5.976 -36.884 0.526 RESID 47 (E): -2.714 -0.182 0.798 ----- -0.337 0.438 RESID 48 (L): -1.193 -0.295 -1.379 0.817 -0.278 -0.049 RESID 49 (A): -0.708 -0.171 -0.645 0.757 -0.298 0.477 RESID 50 (D): -1.797 0.088 1.016 0.836 -1.366 0.375 RESID 51 (H): -1.519 0.237 ----- -1.166 -2.202 0.637 RESID 52 (L): 2.077 -0.257 0.080 0.303 -1.452 0.406 RESID 53 (I): 1.113 -0.430 0.448 0.770 0.287 0.585 RESID 54 (Q): 1.878 -0.020 0.339 0.654 0.443 0.734 RESID 55 (S): -3.989 0.137 0.782 0.791 0.768 0.473 RESID 56 (A): -0.698 0.237 2.170 0.435 0.673 0.421 RESID 57 (G): 2.728 ----- 0.790 -0.957 ----- 0.601 RESID 58 (A): 0.236 -0.095 -1.821 2.444 0.214 0.072 RESID 59 (A): -1.473 -1.282 1.555 0.656 0.283 -0.256 RESID 60 (S): -2.141 -0.080 -0.358 -1.379 0.105 -0.209 RESID 61 (A): -2.370 -0.058 0.006 0.856 0.218 1.087 RESID 62 (V): -2.051 0.057 -0.521 1.011 0.029 -0.515 RESID 63 (T): 5.028 0.182 0.431 3.066 -0.950 0.192 RESID 64 (K): 0.276 -0.306 0.098 1.681 2.980 1.277 RESID 65 (A): -1.398 -0.254 -0.821 1.002 -0.020 0.302 RESID 66 (I): 0.436 -0.177 -0.310 4.425 1.144 1.127 RESID 67 (N): -1.910 -0.288 0.070 0.039 -0.411 -0.232 RESID 68 (I): 0.943 -0.575 -0.203 1.383 -0.870 0.282 RESID 69 (F): -2.224 0.293 1.226 0.943 -1.124 0.756 RESID 70 (Q): -0.453 0.272 2.213 1.144 -0.550 0.098 RESID 71 (K): 4.891 -0.172 0.902 1.162 -0.205 0.624 RESID 72 (L): 0.391 -0.169 -2.133 -1.105 -0.318 0.402 RESID 73 (N): 0.286 -0.226 1.157 0.927 -3.939 0.193 RESID 74 (Y): 3.169 0.374 2.193 -2.766 -2.913 1.371 RESID 75 (M): -2.682 0.207 2.750 -1.983 -1.877 -0.256 RESID 76 (H): -2.215 -0.116 ----- -0.065 -2.621 0.944 RESID 77 (I): -0.539 -0.196 -0.012 1.016 -0.145 -0.385 RESID 78 (A): -1.821 0.034 0.218 0.913 0.618 -0.100 RESID 79 (N): -1.887 -0.223 0.196 0.041 -0.052 0.640 RESID 80 (A): 0.796 -0.293 1.817 0.940 -0.546 0.434 RESID 81 (L): 1.039 -0.120 -1.623 0.755 0.811 1.078 RESID 82 (E): 1.019 0.012 -0.142 0.504 0.014 -0.136 RESID 83 (E): -1.913 -0.017 0.805 1.115 -0.064 0.225 RESID 84 (K): -0.560 0.068 ----- 0.752 ----- 0.721 RESID 85 (K): -0.900 0.358 ----- ----- ----- 0.405 RESID 86 (K): 1.571 -0.096 ----- 4.159 ----- 0.979 RESID 87 (E): 1.070 -0.138 ----- 0.629 -0.488 0.724 RESID 88 (A): -0.492 0.224 0.463 0.151 0.850 0.169 RESID 89 (E): -2.254 0.160 -0.749 -0.987 0.069 0.345 RESID 90 (R): 2.332 0.079 -0.285 0.089 0.524 0.051 RESID 91 (K): -0.212 0.098 -2.114 -1.037 0.594 0.497 RESID 92 (L): 0.425 0.273 -0.388 -1.072 0.149 0.324 RESID 93 (M): 5.367 0.075 0.123 0.934 0.428 0.500 RESID 94 (T): -4.078 0.120 0.148 -1.185 0.459 0.710 DATA CS_STAT_INFO N RMS: 3.116 ppm Count: 91 Average Difference: -0.169 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 95 Average Difference: 0.042 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 81 Average Difference: -0.117 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 1.524 ppm Count: 91 Average Difference: -0.418 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 4.201 ppm Count: 88 Average Difference: 0.544 +/- 4.190 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 92 Average Difference: -0.263 +/- 0.554 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 119.952 -0.184 RESID 2 (E): HA 4.020 4.020 4.215 -0.195 RESID 2 (E): C 178.535 178.535 178.255 0.280 RESID 2 (E): CA 60.749 60.749 59.152 1.597 RESID 2 (E): CB 29.107 29.107 29.091 0.016 RESID 2 (E): H 8.426 8.426 8.944 -0.518 RESID 3 (S): N 113.553 113.553 115.644 -2.091 RESID 3 (S): HA 4.235 4.235 4.244 -0.009 RESID 3 (S): C 176.578 176.578 176.337 0.241 RESID 3 (S): CA 61.448 61.448 61.238 0.210 RESID 3 (S): CB 62.746 62.746 62.671 0.075 RESID 3 (S): H 8.151 8.151 8.324 -0.173 RESID 4 (E): N 122.599 122.599 122.589 0.010 RESID 4 (E): HA 4.077 4.077 4.105 -0.028 RESID 4 (E): CA 59.416 59.416 59.092 0.324 RESID 4 (E): CB 28.261 28.261 29.474 -1.213 RESID 4 (E): H 8.051 8.051 8.129 -0.078 RESID 5 (Y): N 119.991 119.991 120.400 -0.409 RESID 5 (Y): HA 4.472 4.472 4.273 0.199 RESID 5 (Y): CA 60.913 60.913 61.255 -0.342 RESID 5 (Y): CB 37.953 37.953 38.595 -0.642 RESID 5 (Y): H 8.339 8.339 7.747 0.592 RESID 6 (R): N 120.010 120.010 117.260 2.750 RESID 6 (R): HA 3.759 3.759 3.910 -0.151 RESID 6 (R): C 177.365 177.365 178.019 -0.654 RESID 6 (R): CA 60.661 60.661 58.833 1.828 RESID 6 (R): CB 30.338 30.338 29.705 0.633 RESID 6 (R): H 8.202 8.202 7.774 0.428 RESID 7 (E): N 116.287 116.287 121.472 -5.185 RESID 7 (E): HA 4.050 4.050 4.065 -0.015 RESID 7 (E): C 178.544 178.544 178.548 -0.004 RESID 7 (E): CA 59.414 59.414 59.239 0.175 RESID 7 (E): CB 29.023 29.023 29.913 -0.890 RESID 7 (E): H 8.165 8.165 7.593 0.572 RESID 8 (M): N 116.181 116.181 117.145 -0.964 RESID 8 (M): HA 4.411 4.411 4.177 0.234 RESID 8 (M): C 177.616 177.616 178.135 -0.519 RESID 8 (M): CA 59.067 59.067 59.003 0.064 RESID 8 (M): CB 32.089 32.089 32.471 -0.383 RESID 8 (M): H 8.168 8.168 7.807 0.361 RESID 9 (L): N 122.056 122.056 119.799 2.257 RESID 9 (L): HA 3.981 3.981 3.894 0.087 RESID 9 (L): C 177.211 177.211 177.406 -0.195 RESID 9 (L): CA 58.501 58.501 57.041 1.460 RESID 9 (L): CB 42.298 42.298 41.643 0.655 RESID 9 (L): H 7.883 7.883 7.193 0.690 RESID 10 (L): N 117.952 117.952 116.360 1.592 RESID 10 (L): HA 3.954 3.954 3.905 0.049 RESID 10 (L): C 176.132 176.132 179.217 -3.085 RESID 10 (L): CA 58.392 58.392 56.961 1.431 RESID 10 (L): CB 43.732 43.732 42.365 1.367 RESID 10 (L): H 8.011 8.011 7.165 0.846 RESID 11 (L): N 116.301 116.301 118.150 -1.849 RESID 11 (L): HA 4.150 4.150 3.991 0.159 RESID 11 (L): C 179.384 179.384 178.311 1.073 RESID 11 (L): CA 57.940 57.940 57.887 0.053 RESID 11 (L): CB 41.667 41.667 41.076 0.591 RESID 11 (L): H 8.916 8.916 7.787 1.129 RESID 12 (T): N 112.429 112.429 110.094 2.335 RESID 12 (T): HA 4.148 4.148 4.102 0.046 RESID 12 (T): C 174.055 174.055 175.625 -1.570 RESID 12 (T): CA 65.127 65.127 63.937 1.190 RESID 12 (T): CB 68.421 68.421 68.247 0.174 RESID 12 (T): H 7.753 7.753 7.888 -0.135 RESID 13 (G): N 124.320 124.320 109.154 15.166 RESID 13 (G): C 173.259 173.259 175.138 -1.879 RESID 13 (G): CA 46.434 46.434 45.022 1.412 RESID 13 (G): H 7.019 7.019 7.750 -0.731 RESID 14 (L): N 121.922 121.922 121.381 0.541 RESID 14 (L): HA 3.916 3.916 4.077 -0.161 RESID 14 (L): C 178.842 178.842 178.777 0.065 RESID 14 (L): CA 58.050 58.050 57.802 0.248 RESID 14 (L): CB 41.826 41.826 41.025 0.801 RESID 14 (L): H 8.941 8.941 7.521 1.420 RESID 15 (D): N 115.417 115.417 117.912 -2.495 RESID 15 (D): HA 4.499 4.499 4.373 0.126 RESID 15 (D): C 175.905 175.905 176.860 -0.955 RESID 15 (D): CA 54.805 54.805 56.259 -1.454 RESID 15 (D): CB 37.826 37.826 40.747 -2.921 RESID 15 (D): H 9.012 9.012 7.616 1.396 RESID 16 (H): N 114.840 114.840 117.599 -2.759 RESID 16 (H): HA 4.734 4.734 4.515 0.219 RESID 16 (H): CA 55.572 55.572 57.778 -2.206 RESID 16 (H): CB 29.222 29.222 31.083 -1.861 RESID 16 (H): H 7.807 7.807 8.001 -0.194 RESID 17 (I): N 111.347 111.347 114.556 -3.209 RESID 17 (I): HA 4.961 4.961 4.314 0.647 RESID 17 (I): C 176.154 176.154 174.859 1.295 RESID 17 (I): CA 59.512 59.512 59.087 0.425 RESID 17 (I): CB 39.674 39.674 39.824 -0.150 RESID 17 (I): H 7.041 7.041 7.490 -0.449 RESID 18 (T): N 114.804 114.804 109.793 5.011 RESID 18 (T): HA 4.384 4.384 4.400 -0.016 RESID 18 (T): C 174.991 174.991 175.767 -0.776 RESID 18 (T): CA 61.063 61.063 60.798 0.265 RESID 18 (T): CB 71.227 71.227 70.497 0.730 RESID 18 (T): H 8.672 8.672 8.063 0.609 RESID 19 (E): N 119.385 119.385 120.921 -1.536 RESID 19 (E): HA 4.032 4.032 3.981 0.051 RESID 19 (E): CA 59.872 59.872 60.344 -0.472 RESID 19 (E): CB 28.951 28.951 28.944 0.007 RESID 19 (E): H 8.886 8.886 8.877 0.009 RESID 20 (E): HA 4.090 4.090 4.050 0.040 RESID 20 (E): C 179.664 179.664 178.970 0.694 RESID 20 (E): CA 59.595 59.595 59.117 0.478 RESID 20 (E): CB 29.043 29.043 28.884 0.159 RESID 21 (E): N 120.346 120.346 118.505 1.841 RESID 21 (E): HA 4.270 4.270 4.295 -0.025 RESID 21 (E): C 179.079 179.079 178.666 0.413 RESID 21 (E): CA 58.518 58.518 57.699 0.819 RESID 21 (E): CB 29.885 29.885 29.446 0.439 RESID 21 (E): H 7.611 7.611 7.632 -0.021 RESID 22 (L): N 122.508 122.508 120.611 1.897 RESID 22 (L): HA 4.132 4.132 4.075 0.057 RESID 22 (L): C 178.698 178.698 179.002 -0.304 RESID 22 (L): CA 57.861 57.861 58.111 -0.250 RESID 22 (L): CB 41.720 41.720 41.553 0.167 RESID 22 (L): H 9.016 9.016 7.462 1.554 RESID 23 (K): N 119.162 119.162 118.514 0.648 RESID 23 (K): HA 3.986 3.986 4.087 -0.101 RESID 23 (K): C 179.624 179.624 179.301 0.323 RESID 23 (K): CA 60.691 60.691 59.764 0.927 RESID 23 (K): CB 32.394 32.394 32.066 0.328 RESID 23 (K): H 7.777 7.777 7.668 0.109 RESID 24 (R): N 119.502 119.502 119.487 0.015 RESID 24 (R): HA 4.201 4.201 4.135 0.066 RESID 24 (R): C 178.260 178.260 179.027 -0.767 RESID 24 (R): CA 59.232 59.232 59.305 -0.073 RESID 24 (R): CB 29.794 29.794 30.175 -0.381 RESID 24 (R): H 7.397 7.397 7.514 -0.117 RESID 25 (F): N 120.567 120.567 121.254 -0.687 RESID 25 (F): HA 3.868 3.868 4.324 -0.456 RESID 25 (F): C 177.302 177.302 176.939 0.363 RESID 25 (F): CA 62.181 62.181 61.486 0.695 RESID 25 (F): CB 39.543 39.543 39.262 0.281 RESID 25 (F): H 8.798 8.798 8.125 0.673 RESID 26 (K): N 117.901 117.901 119.096 -1.195 RESID 26 (K): HA 3.674 3.674 3.798 -0.124 RESID 26 (K): C 177.118 177.118 179.129 -2.011 RESID 26 (K): CA 60.962 60.962 59.789 1.173 RESID 26 (K): CB 33.039 33.039 32.406 0.633 RESID 26 (K): H 8.841 8.841 7.958 0.883 RESID 27 (Y): N 118.480 118.480 119.641 -1.161 RESID 27 (Y): HA 4.156 4.156 4.295 -0.139 RESID 27 (Y): C 178.460 178.460 176.926 1.534 RESID 27 (Y): CA 61.457 61.457 60.628 0.829 RESID 27 (Y): CB 37.747 37.747 38.749 -1.002 RESID 27 (Y): H 7.645 7.645 8.381 -0.736 RESID 28 (F): N 117.525 117.525 119.307 -1.782 RESID 28 (F): HA 4.246 4.246 4.035 0.211 RESID 28 (F): C 178.827 178.827 176.045 2.782 RESID 28 (F): CA 60.802 60.802 60.673 0.129 RESID 28 (F): CB 40.077 40.077 39.595 0.482 RESID 28 (F): H 7.741 7.741 7.646 0.095 RESID 29 (A): N 123.372 123.372 120.153 3.219 RESID 29 (A): HA 3.973 3.973 4.182 -0.209 RESID 29 (A): C 178.340 178.340 178.253 0.087 RESID 29 (A): CA 55.322 55.322 53.727 1.595 RESID 29 (A): CB 17.204 17.204 19.195 -1.991 RESID 29 (A): H 8.840 8.840 7.647 1.193 RESID 30 (L): N 117.039 117.039 120.256 -3.217 RESID 30 (L): HA 4.039 4.039 4.778 -0.739 RESID 30 (L): C 178.373 178.373 176.393 1.980 RESID 30 (L): CA 58.344 58.344 53.995 4.349 RESID 30 (L): CB 41.927 41.927 40.853 1.074 RESID 30 (L): H 7.443 7.443 7.658 -0.215 RESID 31 (T): N 125.874 125.874 115.495 10.379 RESID 31 (T): HA 4.228 4.228 4.002 0.226 RESID 31 (T): C 176.282 176.282 175.530 0.752 RESID 31 (T): CA 63.328 63.328 63.570 -0.242 RESID 31 (T): CB 69.170 69.170 69.355 -0.185 RESID 31 (T): H 7.014 7.014 7.905 -0.891 RESID 32 (E): N 120.558 120.558 120.031 0.527 RESID 32 (E): HA 4.152 4.152 4.165 -0.013 RESID 32 (E): C 175.968 175.968 176.834 -0.866 RESID 32 (E): CA 57.781 57.781 57.542 0.239 RESID 32 (E): CB 31.061 31.061 28.695 2.366 RESID 32 (E): H 7.808 7.808 8.392 -0.584 RESID 33 (F): N 114.045 114.045 117.268 -3.223 RESID 33 (F): HA 4.470 4.470 4.525 -0.055 RESID 33 (F): CA 57.498 57.498 58.956 -1.458 RESID 33 (F): CB 40.543 40.543 39.052 1.491 RESID 33 (F): H 8.390 8.390 7.679 0.711 RESID 34 (Q): HA 4.270 4.270 3.970 0.300 RESID 34 (Q): C 174.516 174.516 175.331 -0.815 RESID 34 (Q): CA 56.154 56.154 55.913 0.241 RESID 34 (Q): CB 26.321 26.321 26.307 0.014 RESID 34 (Q): H 7.968 7.968 8.176 -0.208 RESID 35 (I): N 119.653 119.653 119.659 -0.006 RESID 35 (I): HA 4.371 4.371 3.969 0.402 RESID 35 (I): C 173.592 173.592 175.828 -2.236 RESID 35 (I): CA 59.410 59.410 61.346 -1.936 RESID 35 (I): CB 41.757 41.757 38.741 3.016 RESID 35 (I): H 7.455 7.455 8.188 -0.733 RESID 36 (A): N 126.668 126.668 129.934 -3.266 RESID 36 (A): HA 4.268 4.268 4.299 -0.031 RESID 36 (A): C 178.784 178.784 177.927 0.857 RESID 36 (A): CA 52.182 52.182 52.697 -0.515 RESID 36 (A): CB 19.265 19.265 19.440 -0.175 RESID 36 (A): H 8.238 8.238 8.307 -0.069 RESID 37 (R): N 123.068 123.068 124.795 -1.727 RESID 37 (R): HA 3.816 3.816 4.035 -0.219 RESID 37 (R): CA 59.838 59.838 59.082 0.756 RESID 37 (R): CB 29.932 29.932 30.310 -0.378 RESID 37 (R): H 8.820 8.820 8.901 -0.081 RESID 38 (S): N 112.348 112.348 112.920 -0.572 RESID 38 (S): HA 4.178 4.178 4.255 -0.077 RESID 38 (S): C 178.315 178.315 176.257 2.058 RESID 38 (S): CA 60.772 60.772 61.185 -0.413 RESID 38 (S): CB 62.061 62.061 62.134 -0.073 RESID 38 (S): H 8.517 8.517 8.538 -0.021 RESID 39 (T): N 117.311 117.311 114.261 3.050 RESID 39 (T): HA 4.025 4.025 4.129 -0.104 RESID 39 (T): C 175.203 175.203 176.085 -0.882 RESID 39 (T): CA 64.904 64.904 64.151 0.753 RESID 39 (T): CB 68.726 68.726 68.485 0.241 RESID 39 (T): H 7.231 7.231 7.477 -0.246 RESID 40 (L): N 118.713 118.713 121.385 -2.672 RESID 40 (L): HA 4.031 4.031 3.950 0.081 RESID 40 (L): C 177.743 177.743 178.126 -0.383 RESID 40 (L): CA 56.063 56.063 57.481 -1.419 RESID 40 (L): CB 42.294 42.294 41.455 0.840 RESID 40 (L): H 7.552 7.552 7.798 -0.246 RESID 41 (D): N 119.468 119.468 119.321 0.147 RESID 41 (D): HA 4.497 4.497 4.407 0.090 RESID 41 (D): C 177.111 177.111 177.554 -0.443 RESID 41 (D): CA 56.594 56.594 56.762 -0.168 RESID 41 (D): CB 39.954 39.954 41.519 -1.565 RESID 41 (D): H 8.153 8.153 7.677 0.476 RESID 42 (V): N 111.960 111.960 111.457 0.503 RESID 42 (V): HA 4.328 4.328 4.684 -0.356 RESID 42 (V): C 175.994 175.994 176.003 -0.009 RESID 42 (V): CA 60.742 60.742 60.513 0.229 RESID 42 (V): CB 32.741 32.741 32.161 0.580 RESID 42 (V): H 7.293 7.293 7.566 -0.273 RESID 43 (A): N 124.575 124.575 125.339 -0.764 RESID 43 (A): HA 4.326 4.326 3.863 0.463 RESID 43 (A): C 177.972 177.972 178.908 -0.936 RESID 43 (A): CA 53.078 53.078 56.116 -3.038 RESID 43 (A): CB 19.451 19.451 18.470 0.981 RESID 43 (A): H 7.626 7.626 8.126 -0.500 RESID 44 (D): N 119.810 119.810 117.486 2.324 RESID 44 (D): HA 4.060 4.060 4.292 -0.232 RESID 44 (D): C 179.346 179.346 177.753 1.593 RESID 44 (D): CA 58.324 58.324 56.664 1.660 RESID 44 (D): CB 31.932 31.932 39.841 -7.909 RESID 44 (D): H 8.002 8.002 8.828 -0.826 RESID 45 (R): N 123.564 123.564 119.172 4.392 RESID 45 (R): HA 3.769 3.769 4.296 -0.527 RESID 45 (R): C 177.492 177.492 178.301 -0.809 RESID 45 (R): CA 60.809 60.809 58.486 2.323 RESID 45 (R): CB 33.014 33.014 30.780 2.234 RESID 45 (R): H 8.611 8.611 7.687 0.924 RESID 46 (T): N 118.315 118.315 111.454 6.861 RESID 46 (T): HA 4.051 4.051 4.277 -0.226 RESID 46 (T): C 179.947 179.947 176.397 3.550 RESID 46 (T): CA 59.605 59.605 64.786 -5.181 RESID 46 (T): CB 32.375 32.375 68.931 -36.556 RESID 46 (T): H 8.182 8.182 7.729 0.453 RESID 47 (E): N 118.691 118.691 121.796 -3.105 RESID 47 (E): HA 4.022 4.022 4.207 -0.185 RESID 47 (E): C 179.758 179.758 178.841 0.917 RESID 47 (E): CB 29.199 29.199 29.338 -0.139 RESID 47 (E): H 8.117 8.117 7.750 0.367 RESID 48 (L): N 120.020 120.020 121.291 -1.271 RESID 48 (L): HA 3.759 3.759 3.939 -0.180 RESID 48 (L): C 177.474 177.474 178.648 -1.174 RESID 48 (L): CA 58.574 58.574 58.060 0.514 RESID 48 (L): CB 41.602 41.602 41.691 -0.088 RESID 48 (L): H 8.355 8.355 8.342 0.013 RESID 49 (A): N 120.164 120.164 120.847 -0.683 RESID 49 (A): HA 3.689 3.689 3.872 -0.183 RESID 49 (A): C 178.552 178.552 179.153 -0.601 RESID 49 (A): CA 56.129 56.129 55.393 0.736 RESID 49 (A): CB 17.636 17.636 17.861 -0.225 RESID 49 (A): H 8.224 8.224 7.754 0.470 RESID 50 (D): N 115.824 115.824 118.419 -2.595 RESID 50 (D): HA 4.418 4.418 4.355 0.063 RESID 50 (D): C 179.108 179.108 178.217 0.891 RESID 50 (D): CA 57.921 57.921 57.087 0.834 RESID 50 (D): CB 39.763 39.763 41.084 -1.321 RESID 50 (D): H 8.041 8.041 7.660 0.381 RESID 51 (H): N 117.866 117.866 120.348 -2.482 RESID 51 (H): HA 4.465 4.465 4.144 0.321 RESID 51 (H): CA 58.490 58.490 59.814 -1.324 RESID 51 (H): CB 28.065 28.065 30.167 -2.102 RESID 51 (H): H 8.541 8.541 8.158 0.383 RESID 52 (L): N 120.279 120.279 117.087 3.192 RESID 52 (L): HA 3.626 3.626 4.051 -0.425 RESID 52 (L): C 178.488 178.488 178.440 0.048 RESID 52 (L): CA 58.380 58.380 57.796 0.584 RESID 52 (L): CB 39.431 39.431 40.804 -1.373 RESID 52 (L): H 8.529 8.529 7.963 0.566 RESID 53 (I): N 119.478 119.478 118.612 0.866 RESID 53 (I): HA 3.439 3.439 3.770 -0.331 RESID 53 (I): C 178.798 178.798 178.563 0.235 RESID 53 (I): CA 64.985 64.985 64.672 0.313 RESID 53 (I): CB 37.653 37.653 37.478 0.174 RESID 53 (I): H 8.069 8.069 7.478 0.591 RESID 54 (Q): N 119.904 119.904 117.600 2.304 RESID 54 (Q): HA 4.020 4.020 3.968 0.052 RESID 54 (Q): C 177.668 177.668 177.205 0.463 RESID 54 (Q): CA 58.660 58.660 58.103 0.556 RESID 54 (Q): CB 28.489 28.489 28.250 0.239 RESID 54 (Q): H 8.382 8.382 7.854 0.528 RESID 55 (S): N 110.647 110.647 114.689 -4.042 RESID 55 (S): HA 4.353 4.353 4.149 0.204 RESID 55 (S): C 175.910 175.910 174.941 0.969 RESID 55 (S): CA 61.019 61.019 60.111 0.908 RESID 55 (S): CB 63.997 63.997 63.479 0.518 RESID 55 (S): H 7.623 7.623 7.402 0.221 RESID 56 (A): N 118.590 118.590 119.922 -1.332 RESID 56 (A): HA 4.725 4.725 4.511 0.214 RESID 56 (A): C 178.537 178.537 176.310 2.227 RESID 56 (A): CA 52.712 52.712 52.229 0.483 RESID 56 (A): CB 21.762 21.762 20.882 0.880 RESID 56 (A): H 7.908 7.908 7.421 0.487 RESID 57 (G): N 109.060 109.060 106.307 2.753 RESID 57 (G): C 174.410 174.410 173.623 0.787 RESID 57 (G): CA 44.231 44.231 45.141 -0.910 RESID 57 (G): H 7.996 7.996 7.363 0.633 RESID 58 (A): N 123.460 123.460 122.985 0.475 RESID 58 (A): HA 4.006 4.006 4.152 -0.146 RESID 58 (A): C 177.285 177.285 179.421 -2.136 RESID 58 (A): CA 57.081 57.081 54.604 2.477 RESID 58 (A): CB 19.206 19.206 18.993 0.213 RESID 58 (A): H 8.710 8.710 8.445 0.265 RESID 59 (A): N 118.918 118.918 120.679 -1.761 RESID 59 (A): HA 2.947 2.947 4.199 -1.252 RESID 59 (A): C 181.017 181.017 180.006 1.011 RESID 59 (A): CA 55.393 55.393 54.669 0.724 RESID 59 (A): CB 18.030 18.030 18.141 -0.111 RESID 59 (A): H 8.272 8.272 8.487 -0.215 RESID 60 (S): N 112.905 112.905 113.832 -0.927 RESID 60 (S): HA 4.130 4.130 4.199 -0.069 RESID 60 (S): C 176.246 176.246 176.499 -0.253 RESID 60 (S): CA 60.601 60.601 61.194 -0.593 RESID 60 (S): CB 62.796 62.796 62.920 -0.124 RESID 60 (S): H 8.218 8.218 8.357 -0.139 RESID 61 (A): N 121.207 121.207 124.389 -3.182 RESID 61 (A): HA 4.156 4.156 4.211 -0.055 RESID 61 (A): C 179.639 179.639 179.698 -0.059 RESID 61 (A): CA 55.655 55.655 54.843 0.812 RESID 61 (A): CB 18.550 18.550 18.491 0.059 RESID 61 (A): H 8.583 8.583 7.513 1.070 RESID 62 (V): N 116.024 116.024 117.346 -1.322 RESID 62 (V): HA 3.673 3.673 3.550 0.123 RESID 62 (V): C 177.567 177.567 178.125 -0.558 RESID 62 (V): CA 67.903 67.903 66.285 1.617 RESID 62 (V): CB 31.553 31.553 31.620 -0.067 RESID 62 (V): H 7.517 7.517 8.035 -0.518 RESID 63 (T): N 117.797 117.797 115.277 2.520 RESID 63 (T): HA 4.318 4.318 4.151 0.167 RESID 63 (T): C 176.800 176.800 176.690 0.110 RESID 63 (T): CA 68.590 68.590 66.660 1.930 RESID 63 (T): CB 67.818 67.818 69.003 -1.185 RESID 63 (T): H 8.007 8.007 7.592 0.415 RESID 64 (K): N 121.300 121.300 121.814 -0.514 RESID 64 (K): HA 3.897 3.897 4.125 -0.228 RESID 64 (K): C 178.721 178.721 178.539 0.182 RESID 64 (K): CA 59.942 59.942 59.130 0.812 RESID 64 (K): CB 34.238 34.238 31.859 2.379 RESID 64 (K): H 8.771 8.771 7.629 1.142 RESID 65 (A): N 121.115 121.115 122.557 -1.442 RESID 65 (A): HA 4.052 4.052 4.289 -0.237 RESID 65 (A): C 178.759 178.759 179.773 -1.014 RESID 65 (A): CA 56.050 56.050 55.077 0.973 RESID 65 (A): CB 18.244 18.244 18.274 -0.031 RESID 65 (A): H 8.598 8.598 8.479 0.119 RESID 66 (I): N 118.735 118.735 117.941 0.794 RESID 66 (I): HA 3.649 3.649 3.797 -0.148 RESID 66 (I): C 177.252 177.252 177.874 -0.622 RESID 66 (I): CA 67.959 67.959 64.017 3.942 RESID 66 (I): CB 38.049 38.049 37.139 0.910 RESID 66 (I): H 8.657 8.657 7.700 0.957 RESID 67 (N): N 117.463 117.463 118.518 -1.055 RESID 67 (N): HA 4.407 4.407 4.508 -0.101 RESID 67 (N): C 178.095 178.095 178.099 -0.004 RESID 67 (N): CA 56.569 56.569 56.440 0.129 RESID 67 (N): CB 38.381 38.381 38.566 -0.185 RESID 67 (N): H 7.525 7.525 7.709 -0.184 RESID 68 (I): N 120.886 120.886 120.370 0.516 RESID 68 (I): HA 3.246 3.246 3.808 -0.562 RESID 68 (I): C 177.540 177.540 177.427 0.113 RESID 68 (I): CA 66.216 66.216 65.045 1.171 RESID 68 (I): CB 37.416 37.416 38.299 -0.883 RESID 68 (I): H 8.170 8.170 7.997 0.173 RESID 69 (F): N 117.836 117.836 119.896 -2.060 RESID 69 (F): HA 4.398 4.398 4.324 0.074 RESID 69 (F): C 178.279 178.279 177.027 1.252 RESID 69 (F): CA 62.837 62.837 61.344 1.493 RESID 69 (F): CB 37.994 37.994 39.781 -1.787 RESID 69 (F): H 8.963 8.963 8.366 0.597 RESID 70 (Q): N 118.145 118.145 119.172 -1.027 RESID 70 (Q): HA 4.142 4.142 3.855 0.287 RESID 70 (Q): C 180.057 180.057 177.829 2.228 RESID 70 (Q): CA 59.786 59.786 58.705 1.081 RESID 70 (Q): CB 27.673 27.673 28.275 -0.602 RESID 70 (Q): H 8.480 8.480 8.516 -0.036 RESID 71 (K): N 123.368 123.368 118.815 4.553 RESID 71 (K): HA 3.925 3.925 4.087 -0.162 RESID 71 (K): C 178.755 178.755 177.437 1.318 RESID 71 (K): CA 59.502 59.502 58.295 1.206 RESID 71 (K): CB 32.028 32.028 32.264 -0.236 RESID 71 (K): H 8.099 8.099 7.496 0.603 RESID 72 (L): N 117.830 117.830 117.636 0.194 RESID 72 (L): HA 3.992 3.992 4.145 -0.153 RESID 72 (L): C 175.462 175.462 177.637 -2.175 RESID 72 (L): CA 55.069 55.069 56.283 -1.214 RESID 72 (L): CB 42.155 42.155 42.186 -0.031 RESID 72 (L): H 7.866 7.866 7.120 0.746 RESID 73 (N): N 113.996 113.996 114.138 -0.142 RESID 73 (N): HA 4.339 4.339 4.677 -0.338 RESID 73 (N): C 175.753 175.753 174.992 0.761 RESID 73 (N): CA 54.474 54.474 53.715 0.759 RESID 73 (N): CB 37.479 37.479 41.145 -3.666 RESID 73 (N): H 8.026 8.026 7.610 0.416 RESID 74 (Y): N 122.244 122.244 119.282 2.962 RESID 74 (Y): HA 5.277 5.277 4.890 0.387 RESID 74 (Y): C 177.548 177.548 175.353 2.195 RESID 74 (Y): CA 54.059 54.059 56.880 -2.821 RESID 74 (Y): CB 35.376 35.376 38.329 -2.953 RESID 74 (Y): H 8.613 8.613 7.204 1.409 RESID 75 (M): N 117.619 117.619 120.130 -2.511 RESID 75 (M): HA 4.275 4.275 4.071 0.204 RESID 75 (M): C 178.716 178.716 176.050 2.666 RESID 75 (M): CA 57.231 57.231 58.973 -1.742 RESID 75 (M): CB 30.304 30.304 32.178 -1.874 RESID 75 (M): H 7.722 7.722 7.980 -0.258 RESID 76 (H): N 117.559 117.559 119.790 -2.231 RESID 76 (H): HA 4.467 4.467 4.457 0.010 RESID 76 (H): CA 58.997 58.997 59.041 -0.043 RESID 76 (H): CB 27.437 27.437 30.185 -2.748 RESID 76 (H): H 8.865 8.865 7.890 0.975 RESID 77 (I): N 119.750 119.750 120.257 -0.507 RESID 77 (I): HA 3.584 3.584 3.750 -0.166 RESID 77 (I): C 177.168 177.168 177.179 -0.011 RESID 77 (I): CA 64.204 64.204 63.276 0.928 RESID 77 (I): CB 37.800 37.800 37.872 -0.072 RESID 77 (I): H 7.356 7.356 7.755 -0.400 RESID 78 (A): N 120.662 120.662 122.038 -1.376 RESID 78 (A): HA 3.930 3.930 3.915 0.015 RESID 78 (A): C 178.936 178.936 178.596 0.340 RESID 78 (A): CA 56.421 56.421 55.489 0.932 RESID 78 (A): CB 18.987 18.987 18.167 0.820 RESID 78 (A): H 8.054 8.054 7.937 0.117 RESID 79 (N): N 114.176 114.176 117.119 -2.943 RESID 79 (N): HA 4.444 4.444 4.652 -0.208 RESID 79 (N): C 177.625 177.625 177.289 0.336 RESID 79 (N): CA 56.051 56.051 55.960 0.091 RESID 79 (N): CB 38.224 38.224 37.977 0.247 RESID 79 (N): H 8.531 8.531 7.942 0.589 RESID 80 (A): N 123.670 123.670 121.151 2.519 RESID 80 (A): HA 4.128 4.128 4.394 -0.266 RESID 80 (A): C 180.727 180.727 179.046 1.681 RESID 80 (A): CA 55.162 55.162 54.036 1.126 RESID 80 (A): CB 18.262 18.262 18.581 -0.319 RESID 80 (A): H 7.822 7.822 7.320 0.502 RESID 81 (L): N 120.065 120.065 119.358 0.707 RESID 81 (L): HA 3.992 3.992 4.092 -0.100 RESID 81 (L): C 177.550 177.550 178.743 -1.193 RESID 81 (L): CA 57.873 57.873 57.312 0.561 RESID 81 (L): CB 42.339 42.339 42.056 0.283 RESID 81 (L): H 8.526 8.526 7.374 1.152 RESID 82 (E): N 119.844 119.844 119.205 0.639 RESID 82 (E): HA 3.995 3.995 3.971 0.024 RESID 82 (E): C 178.510 178.510 178.531 -0.021 RESID 82 (E): CA 59.671 59.671 59.243 0.428 RESID 82 (E): CB 28.804 28.804 28.779 0.025 RESID 82 (E): H 8.429 8.429 8.597 -0.168 RESID 83 (E): N 118.585 118.585 120.237 -1.652 RESID 83 (E): HA 4.054 4.054 4.061 -0.007 RESID 83 (E): C 179.516 179.516 178.805 0.711 RESID 83 (E): CA 59.904 59.904 58.806 1.098 RESID 83 (E): CB 28.959 28.959 29.025 -0.066 RESID 83 (E): H 8.138 8.138 7.966 0.172 RESID 84 (K): N 119.135 119.135 119.709 -0.574 RESID 84 (K): HA 4.120 4.120 4.093 0.027 RESID 84 (K): CA 59.708 59.708 58.255 1.453 RESID 84 (K): H 8.690 8.690 7.941 0.749 RESID 85 (K): N 118.012 118.012 118.919 -0.907 RESID 85 (K): HA 4.457 4.457 4.065 0.392 RESID 85 (K): H 8.109 8.109 7.803 0.306 RESID 86 (K): N 119.839 119.839 116.622 3.217 RESID 86 (K): HA 3.918 3.918 4.159 -0.241 RESID 86 (K): CA 63.298 63.298 58.653 4.645 RESID 86 (K): H 8.577 8.577 7.563 1.014 RESID 87 (E): N 119.674 119.674 118.813 0.861 RESID 87 (E): HA 3.991 3.991 4.172 -0.181 RESID 87 (E): CA 59.239 59.239 58.358 0.881 RESID 87 (E): CB 29.112 29.112 29.762 -0.650 RESID 87 (E): H 8.402 8.402 7.800 0.603 RESID 88 (A): N 121.869 121.869 121.736 0.133 RESID 88 (A): HA 4.082 4.082 3.807 0.275 RESID 88 (A): C 179.999 179.999 179.094 0.905 RESID 88 (A): CA 54.938 54.938 54.862 0.076 RESID 88 (A): CB 18.417 18.417 17.668 0.749 RESID 88 (A): H 8.043 8.043 7.643 0.400 RESID 89 (E): N 115.931 115.931 117.861 -1.930 RESID 89 (E): HA 4.004 4.004 3.890 0.114 RESID 89 (E): C 178.454 178.454 179.455 -1.001 RESID 89 (E): CA 58.394 58.394 59.385 -0.991 RESID 89 (E): CB 29.144 29.144 29.229 -0.085 RESID 89 (E): H 8.058 8.058 7.962 0.096 RESID 90 (R): N 119.607 119.607 116.762 2.845 RESID 90 (R): HA 4.183 4.183 4.220 -0.037 RESID 90 (R): C 177.870 177.870 177.946 -0.076 RESID 90 (R): CA 58.265 58.265 58.149 0.116 RESID 90 (R): CB 30.249 30.249 29.904 0.345 RESID 90 (R): H 7.791 7.791 7.660 0.131 RESID 91 (K): N 118.638 118.638 118.763 -0.125 RESID 91 (K): HA 4.197 4.197 4.190 0.007 RESID 91 (K): C 177.087 177.087 177.055 0.032 RESID 91 (K): CA 57.606 57.606 58.237 -0.631 RESID 91 (K): CB 32.620 32.620 32.524 0.096 RESID 91 (K): H 7.709 7.709 7.180 0.529 RESID 92 (L): N 119.640 119.640 117.598 2.042 RESID 92 (L): HA 4.329 4.329 4.351 -0.022 RESID 92 (L): C 177.464 177.464 177.503 -0.039 RESID 92 (L): CA 55.618 55.618 55.273 0.345 RESID 92 (L): CB 42.355 42.355 42.022 0.333 RESID 92 (L): H 7.766 7.766 7.779 -0.013 RESID 93 (M): N 119.121 119.121 119.083 0.038 RESID 93 (M): HA 4.570 4.570 4.462 0.108 RESID 93 (M): C 176.224 176.224 176.276 -0.052 RESID 93 (M): CA 55.648 55.648 57.059 -1.411 RESID 93 (M): CB 32.978 32.978 34.057 -1.079 RESID 93 (M): H 7.973 7.973 7.535 0.438 RESID 94 (T): N 114.125 114.125 114.326 -0.201 RESID 94 (T): HA 4.375 4.375 4.530 -0.155 RESID 94 (T): C 173.550 173.550 173.568 -0.018 RESID 94 (T): CA 61.682 61.682 61.366 0.316 RESID 94 (T): CB 70.027 70.027 70.459 -0.432 RESID 94 (T): H 8.025 8.025 7.900 0.125 N HA C CA CB H RESID 3 (S): -2.091 -0.009 0.241 0.210 0.075 -0.173 RESID 4 (E): 0.010 -0.028 ----- 0.324 -1.213 -0.078 RESID 5 (Y): -0.409 0.199 ----- -0.342 -0.642 0.592 RESID 6 (R): 2.750 -0.151 -0.654 1.828 0.633 0.428 RESID 7 (E): -5.185 -0.015 -0.004 0.175 -0.890 0.572 RESID 8 (M): -0.964 0.234 -0.519 0.064 -0.383 0.361 RESID 9 (L): 2.257 0.087 -0.195 1.460 0.655 0.690 RESID 10 (L): 1.592 0.049 -3.085 1.431 1.367 0.846 RESID 11 (L): -1.849 0.159 1.073 0.053 0.591 1.129 RESID 12 (T): 2.335 0.046 -1.570 1.190 0.174 -0.135 RESID 13 (G): 15.166 ----- -1.879 1.412 ----- -0.731 RESID 14 (L): 0.541 -0.161 0.065 0.248 0.801 1.420 RESID 15 (D): -2.495 0.126 -0.955 -1.454 -2.921 1.396 RESID 16 (H): -2.759 0.219 ----- -2.206 -1.861 -0.194 RESID 17 (I): -3.209 0.647 1.295 0.425 -0.150 -0.449 RESID 18 (T): 5.011 -0.016 -0.776 0.265 0.730 0.609 RESID 19 (E): -1.536 0.051 ----- -0.472 0.007 0.009 RESID 20 (E): ----- 0.040 0.694 0.478 0.159 ----- RESID 21 (E): 1.841 -0.025 0.413 0.819 0.439 -0.021 RESID 22 (L): 1.897 0.057 -0.304 -0.250 0.167 1.554 RESID 23 (K): 0.648 -0.101 0.323 0.927 0.328 0.109 RESID 24 (R): 0.015 0.066 -0.767 -0.073 -0.381 -0.117 RESID 25 (F): -0.687 -0.456 0.363 0.695 0.281 0.673 RESID 26 (K): -1.195 -0.124 -2.011 1.173 0.633 0.883 RESID 27 (Y): -1.161 -0.139 1.534 0.829 -1.002 -0.736 RESID 28 (F): -1.782 0.211 2.782 0.129 0.482 0.095 RESID 29 (A): 3.219 -0.209 0.087 1.595 -1.991 1.193 RESID 30 (L): -3.217 -0.739 1.980 4.349 1.074 -0.215 RESID 31 (T): 10.379 0.226 0.752 -0.242 -0.185 -0.891 RESID 32 (E): 0.527 -0.013 -0.866 0.239 2.366 -0.584 RESID 33 (F): -3.223 -0.055 ----- -1.458 1.491 0.711 RESID 34 (Q): ----- 0.300 -0.815 0.241 0.014 -0.208 RESID 35 (I): -0.006 0.402 -2.236 -1.936 3.016 -0.733 RESID 36 (A): -3.266 -0.031 0.857 -0.515 -0.175 -0.069 RESID 37 (R): -1.727 -0.219 ----- 0.756 -0.378 -0.081 RESID 38 (S): -0.572 -0.077 2.058 -0.413 -0.073 -0.021 RESID 39 (T): 3.050 -0.104 -0.882 0.753 0.241 -0.246 RESID 40 (L): -2.672 0.081 -0.383 -1.419 0.840 -0.246 RESID 41 (D): 0.147 0.090 -0.443 -0.168 -1.565 0.476 RESID 42 (V): 0.503 -0.356 -0.009 0.229 0.580 -0.273 RESID 43 (A): -0.764 0.463 -0.936 -3.038 0.981 -0.500 RESID 44 (D): 2.324 -0.232 1.593 1.660 -7.909 -0.826 RESID 45 (R): 4.392 -0.527 -0.809 2.323 2.234 0.924 RESID 46 (T): 6.861 -0.226 3.550 -5.181 -36.556 0.453 RESID 47 (E): -3.105 -0.185 0.917 ----- -0.139 0.367 RESID 48 (L): -1.271 -0.180 -1.174 0.514 -0.088 0.013 RESID 49 (A): -0.683 -0.183 -0.601 0.736 -0.225 0.470 RESID 50 (D): -2.595 0.063 0.891 0.834 -1.321 0.381 RESID 51 (H): -2.482 0.321 ----- -1.324 -2.102 0.383 RESID 52 (L): 3.192 -0.425 0.048 0.584 -1.373 0.566 RESID 53 (I): 0.866 -0.331 0.235 0.313 0.174 0.591 RESID 54 (Q): 2.304 0.052 0.463 0.556 0.239 0.528 RESID 55 (S): -4.042 0.204 0.969 0.908 0.518 0.221 RESID 56 (A): -1.332 0.214 2.227 0.483 0.880 0.487 RESID 57 (G): 2.753 ----- 0.787 -0.910 ----- 0.633 RESID 58 (A): 0.475 -0.146 -2.136 2.477 0.213 0.265 RESID 59 (A): -1.761 -1.252 1.011 0.724 -0.111 -0.215 RESID 60 (S): -0.927 -0.069 -0.253 -0.593 -0.124 -0.139 RESID 61 (A): -3.182 -0.055 -0.059 0.812 0.059 1.070 RESID 62 (V): -1.322 0.123 -0.558 1.617 -0.067 -0.518 RESID 63 (T): 2.520 0.167 0.110 1.930 -1.185 0.415 RESID 64 (K): -0.514 -0.228 0.182 0.812 2.379 1.142 RESID 65 (A): -1.442 -0.237 -1.014 0.973 -0.031 0.119 RESID 66 (I): 0.794 -0.148 -0.622 3.942 0.910 0.957 RESID 67 (N): -1.055 -0.101 -0.004 0.129 -0.185 -0.184 RESID 68 (I): 0.516 -0.562 0.113 1.171 -0.883 0.173 RESID 69 (F): -2.060 0.074 1.252 1.493 -1.787 0.597 RESID 70 (Q): -1.027 0.287 2.228 1.081 -0.602 -0.036 RESID 71 (K): 4.553 -0.162 1.318 1.206 -0.236 0.603 RESID 72 (L): 0.194 -0.153 -2.175 -1.214 -0.031 0.746 RESID 73 (N): -0.142 -0.338 0.761 0.759 -3.666 0.416 RESID 74 (Y): 2.962 0.387 2.195 -2.821 -2.953 1.409 RESID 75 (M): -2.511 0.204 2.666 -1.742 -1.874 -0.258 RESID 76 (H): -2.231 0.010 ----- -0.043 -2.748 0.975 RESID 77 (I): -0.507 -0.166 -0.011 0.928 -0.072 -0.400 RESID 78 (A): -1.376 0.015 0.340 0.932 0.820 0.117 RESID 79 (N): -2.943 -0.208 0.336 0.091 0.247 0.589 RESID 80 (A): 2.519 -0.266 1.681 1.126 -0.319 0.502 RESID 81 (L): 0.707 -0.100 -1.193 0.561 0.283 1.152 RESID 82 (E): 0.639 0.024 -0.021 0.428 0.025 -0.168 RESID 83 (E): -1.652 -0.007 0.711 1.098 -0.066 0.172 RESID 84 (K): -0.574 0.027 ----- 1.453 ----- 0.749 RESID 85 (K): -0.907 0.392 ----- ----- ----- 0.306 RESID 86 (K): 3.217 -0.241 ----- 4.645 ----- 1.014 RESID 87 (E): 0.861 -0.181 ----- 0.881 -0.650 0.603 RESID 88 (A): 0.133 0.275 0.905 0.076 0.749 0.400 RESID 89 (E): -1.930 0.114 -1.001 -0.991 -0.085 0.096 RESID 90 (R): 2.845 -0.037 -0.076 0.116 0.345 0.131 RESID 91 (K): -0.125 0.007 0.032 -0.631 0.096 0.529 RESID 92 (L): 2.042 -0.022 -0.039 0.345 0.333 -0.013 RESID 93 (M): 0.038 0.108 -0.052 -1.411 -1.079 0.438 RESID 94 (T): -0.201 -0.155 -0.018 0.316 -0.432 0.125 DATA CS_STAT_INFO N RMS: 2.933 ppm Count: 91 Average Difference: -0.162 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 95 Average Difference: 0.031 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 81 Average Difference: -0.138 +/- 1.217 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 91 Average Difference: -0.374 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 4.143 ppm Count: 88 Average Difference: 0.614 +/- 4.120 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 92 Average Difference: -0.278 +/- 0.552 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 120.166 -0.398 RESID 2 (E): HA 4.020 4.020 4.137 -0.117 RESID 2 (E): C 178.535 178.535 177.754 0.781 RESID 2 (E): CA 60.749 60.749 59.119 1.630 RESID 2 (E): CB 29.107 29.107 29.528 -0.421 RESID 2 (E): H 8.426 8.426 8.854 -0.428 RESID 3 (S): N 113.553 113.553 115.246 -1.693 RESID 3 (S): HA 4.235 4.235 4.266 -0.031 RESID 3 (S): C 176.578 176.578 176.752 -0.174 RESID 3 (S): CA 61.448 61.448 61.291 0.157 RESID 3 (S): CB 62.746 62.746 62.688 0.058 RESID 3 (S): H 8.151 8.151 8.562 -0.411 RESID 4 (E): N 122.599 122.599 120.290 2.309 RESID 4 (E): HA 4.077 4.077 4.195 -0.118 RESID 4 (E): CA 59.416 59.416 58.750 0.666 RESID 4 (E): CB 28.261 28.261 29.295 -1.034 RESID 4 (E): H 8.051 8.051 7.808 0.243 RESID 5 (Y): N 119.991 119.991 121.024 -1.033 RESID 5 (Y): HA 4.472 4.472 4.297 0.175 RESID 5 (Y): CA 60.913 60.913 60.802 0.111 RESID 5 (Y): CB 37.953 37.953 38.583 -0.630 RESID 5 (Y): H 8.339 8.339 7.399 0.940 RESID 6 (R): N 120.010 120.010 118.284 1.726 RESID 6 (R): HA 3.759 3.759 3.823 -0.064 RESID 6 (R): C 177.365 177.365 178.150 -0.785 RESID 6 (R): CA 60.661 60.661 59.201 1.460 RESID 6 (R): CB 30.338 30.338 29.682 0.656 RESID 6 (R): H 8.202 8.202 8.077 0.125 RESID 7 (E): N 116.287 116.287 120.749 -4.462 RESID 7 (E): HA 4.050 4.050 4.047 0.003 RESID 7 (E): C 178.544 178.544 178.238 0.306 RESID 7 (E): CA 59.414 59.414 58.968 0.446 RESID 7 (E): CB 29.023 29.023 29.744 -0.721 RESID 7 (E): H 8.165 8.165 7.972 0.193 RESID 8 (M): N 116.181 116.181 119.846 -3.665 RESID 8 (M): HA 4.411 4.411 4.213 0.198 RESID 8 (M): C 177.616 177.616 178.195 -0.579 RESID 8 (M): CA 59.067 59.067 57.741 1.326 RESID 8 (M): CB 32.089 32.089 32.270 -0.181 RESID 8 (M): H 8.168 8.168 7.718 0.450 RESID 9 (L): N 122.056 122.056 118.720 3.336 RESID 9 (L): HA 3.981 3.981 3.910 0.071 RESID 9 (L): C 177.211 177.211 177.487 -0.276 RESID 9 (L): CA 58.501 58.501 57.757 0.744 RESID 9 (L): CB 42.298 42.298 41.093 1.204 RESID 9 (L): H 7.883 7.883 7.471 0.412 RESID 10 (L): N 117.952 117.952 116.031 1.921 RESID 10 (L): HA 3.954 3.954 3.965 -0.011 RESID 10 (L): C 176.132 176.132 179.341 -3.209 RESID 10 (L): CA 58.392 58.392 57.045 1.347 RESID 10 (L): CB 43.732 43.732 42.285 1.447 RESID 10 (L): H 8.011 8.011 6.972 1.039 RESID 11 (L): N 116.301 116.301 117.315 -1.014 RESID 11 (L): HA 4.150 4.150 4.001 0.149 RESID 11 (L): C 179.384 179.384 178.791 0.593 RESID 11 (L): CA 57.940 57.940 58.090 -0.150 RESID 11 (L): CB 41.667 41.667 40.818 0.849 RESID 11 (L): H 8.916 8.916 8.144 0.772 RESID 12 (T): N 112.429 112.429 113.929 -1.500 RESID 12 (T): HA 4.148 4.148 4.198 -0.050 RESID 12 (T): C 174.055 174.055 175.251 -1.196 RESID 12 (T): CA 65.127 65.127 64.686 0.441 RESID 12 (T): CB 68.421 68.421 68.193 0.228 RESID 12 (T): H 7.753 7.753 7.963 -0.210 RESID 13 (G): N 124.320 124.320 108.207 16.113 RESID 13 (G): C 173.259 173.259 176.438 -3.179 RESID 13 (G): CA 46.434 46.434 45.250 1.184 RESID 13 (G): H 7.019 7.019 7.866 -0.847 RESID 14 (L): N 121.922 121.922 122.945 -1.023 RESID 14 (L): HA 3.916 3.916 4.139 -0.223 RESID 14 (L): C 178.842 178.842 178.421 0.421 RESID 14 (L): CA 58.050 58.050 57.713 0.337 RESID 14 (L): CB 41.826 41.826 41.250 0.576 RESID 14 (L): H 8.941 8.941 7.552 1.389 RESID 15 (D): N 115.417 115.417 115.765 -0.348 RESID 15 (D): HA 4.499 4.499 4.545 -0.046 RESID 15 (D): C 175.905 175.905 176.045 -0.140 RESID 15 (D): CA 54.805 54.805 54.846 -0.041 RESID 15 (D): CB 37.826 37.826 40.708 -2.882 RESID 15 (D): H 9.012 9.012 7.855 1.157 RESID 16 (H): N 114.840 114.840 117.024 -2.184 RESID 16 (H): HA 4.734 4.734 4.692 0.042 RESID 16 (H): CA 55.572 55.572 55.614 -0.042 RESID 16 (H): CB 29.222 29.222 30.530 -1.308 RESID 16 (H): H 7.807 7.807 7.704 0.103 RESID 17 (I): N 111.347 111.347 116.422 -5.075 RESID 17 (I): HA 4.961 4.961 4.671 0.290 RESID 17 (I): C 176.154 176.154 175.343 0.811 RESID 17 (I): CA 59.512 59.512 59.442 0.070 RESID 17 (I): CB 39.674 39.674 40.896 -1.222 RESID 17 (I): H 7.041 7.041 7.380 -0.339 RESID 18 (T): N 114.804 114.804 112.914 1.890 RESID 18 (T): HA 4.384 4.384 4.334 0.050 RESID 18 (T): C 174.991 174.991 175.499 -0.508 RESID 18 (T): CA 61.063 61.063 61.403 -0.340 RESID 18 (T): CB 71.227 71.227 70.089 1.138 RESID 18 (T): H 8.672 8.672 8.375 0.297 RESID 19 (E): N 119.385 119.385 121.084 -1.699 RESID 19 (E): HA 4.032 4.032 4.051 -0.019 RESID 19 (E): CA 59.872 59.872 60.129 -0.257 RESID 19 (E): CB 28.951 28.951 29.139 -0.188 RESID 19 (E): H 8.886 8.886 8.921 -0.035 RESID 20 (E): HA 4.090 4.090 4.045 0.045 RESID 20 (E): C 179.664 179.664 178.955 0.709 RESID 20 (E): CA 59.595 59.595 59.141 0.454 RESID 20 (E): CB 29.043 29.043 29.003 0.039 RESID 21 (E): N 120.346 120.346 118.921 1.425 RESID 21 (E): HA 4.270 4.270 4.213 0.057 RESID 21 (E): C 179.079 179.079 178.816 0.263 RESID 21 (E): CA 58.518 58.518 57.351 1.167 RESID 21 (E): CB 29.885 29.885 29.335 0.550 RESID 21 (E): H 7.611 7.611 7.603 0.008 RESID 22 (L): N 122.508 122.508 121.817 0.691 RESID 22 (L): HA 4.132 4.132 4.075 0.057 RESID 22 (L): C 178.698 178.698 178.408 0.290 RESID 22 (L): CA 57.861 57.861 58.492 -0.631 RESID 22 (L): CB 41.720 41.720 42.016 -0.296 RESID 22 (L): H 9.016 9.016 8.101 0.915 RESID 23 (K): N 119.162 119.162 117.439 1.723 RESID 23 (K): HA 3.986 3.986 4.115 -0.129 RESID 23 (K): C 179.624 179.624 179.287 0.337 RESID 23 (K): CA 60.691 60.691 59.581 1.110 RESID 23 (K): CB 32.394 32.394 32.116 0.278 RESID 23 (K): H 7.777 7.777 7.631 0.146 RESID 24 (R): N 119.502 119.502 119.871 -0.369 RESID 24 (R): HA 4.201 4.201 4.080 0.121 RESID 24 (R): C 178.260 178.260 178.803 -0.543 RESID 24 (R): CA 59.232 59.232 59.298 -0.066 RESID 24 (R): CB 29.794 29.794 30.040 -0.246 RESID 24 (R): H 7.397 7.397 7.477 -0.080 RESID 25 (F): N 120.567 120.567 121.201 -0.634 RESID 25 (F): HA 3.868 3.868 4.306 -0.438 RESID 25 (F): C 177.302 177.302 176.945 0.357 RESID 25 (F): CA 62.181 62.181 61.146 1.035 RESID 25 (F): CB 39.543 39.543 39.102 0.441 RESID 25 (F): H 8.798 8.798 8.292 0.506 RESID 26 (K): N 117.901 117.901 118.788 -0.887 RESID 26 (K): HA 3.674 3.674 3.755 -0.081 RESID 26 (K): C 177.118 177.118 179.297 -2.179 RESID 26 (K): CA 60.962 60.962 59.490 1.472 RESID 26 (K): CB 33.039 33.039 32.279 0.760 RESID 26 (K): H 8.841 8.841 7.795 1.046 RESID 27 (Y): N 118.480 118.480 121.569 -3.089 RESID 27 (Y): HA 4.156 4.156 4.180 -0.024 RESID 27 (Y): C 178.460 178.460 177.038 1.422 RESID 27 (Y): CA 61.457 61.457 61.662 -0.205 RESID 27 (Y): CB 37.747 37.747 38.764 -1.016 RESID 27 (Y): H 7.645 7.645 7.886 -0.241 RESID 28 (F): N 117.525 117.525 118.324 -0.799 RESID 28 (F): HA 4.246 4.246 4.097 0.149 RESID 28 (F): C 178.827 178.827 176.609 2.218 RESID 28 (F): CA 60.802 60.802 60.427 0.375 RESID 28 (F): CB 40.077 40.077 39.786 0.291 RESID 28 (F): H 7.741 7.741 7.980 -0.239 RESID 29 (A): N 123.372 123.372 120.464 2.908 RESID 29 (A): HA 3.973 3.973 4.086 -0.113 RESID 29 (A): C 178.340 178.340 177.957 0.383 RESID 29 (A): CA 55.322 55.322 53.874 1.448 RESID 29 (A): CB 17.204 17.204 18.778 -1.574 RESID 29 (A): H 8.840 8.840 8.046 0.794 RESID 30 (L): N 117.039 117.039 119.824 -2.785 RESID 30 (L): HA 4.039 4.039 4.728 -0.689 RESID 30 (L): C 178.373 178.373 176.463 1.910 RESID 30 (L): CA 58.344 58.344 53.974 4.370 RESID 30 (L): CB 41.927 41.927 40.756 1.171 RESID 30 (L): H 7.443 7.443 7.409 0.034 RESID 31 (T): N 125.874 125.874 114.003 11.871 RESID 31 (T): HA 4.228 4.228 4.118 0.110 RESID 31 (T): C 176.282 176.282 175.431 0.851 RESID 31 (T): CA 63.328 63.328 63.040 0.288 RESID 31 (T): CB 69.170 69.170 69.720 -0.550 RESID 31 (T): H 7.014 7.014 7.816 -0.802 RESID 32 (E): N 120.558 120.558 119.590 0.968 RESID 32 (E): HA 4.152 4.152 4.138 0.014 RESID 32 (E): C 175.968 175.968 176.598 -0.630 RESID 32 (E): CA 57.781 57.781 57.413 0.368 RESID 32 (E): CB 31.061 31.061 29.394 1.667 RESID 32 (E): H 7.808 7.808 8.418 -0.610 RESID 33 (F): N 114.045 114.045 117.689 -3.644 RESID 33 (F): HA 4.470 4.470 4.346 0.124 RESID 33 (F): CA 57.498 57.498 59.258 -1.760 RESID 33 (F): CB 40.543 40.543 38.951 1.592 RESID 33 (F): H 8.390 8.390 7.596 0.794 RESID 34 (Q): HA 4.270 4.270 3.933 0.337 RESID 34 (Q): C 174.516 174.516 174.902 -0.386 RESID 34 (Q): CA 56.154 56.154 56.282 -0.129 RESID 34 (Q): CB 26.321 26.321 26.276 0.044 RESID 34 (Q): H 7.968 7.968 8.234 -0.266 RESID 35 (I): N 119.653 119.653 119.918 -0.265 RESID 35 (I): HA 4.371 4.371 3.895 0.476 RESID 35 (I): C 173.592 173.592 176.379 -2.787 RESID 35 (I): CA 59.410 59.410 60.979 -1.569 RESID 35 (I): CB 41.757 41.757 38.370 3.387 RESID 35 (I): H 7.455 7.455 8.057 -0.602 RESID 36 (A): N 126.668 126.668 130.138 -3.470 RESID 36 (A): HA 4.268 4.268 4.471 -0.203 RESID 36 (A): C 178.784 178.784 177.618 1.166 RESID 36 (A): CA 52.182 52.182 51.850 0.332 RESID 36 (A): CB 19.265 19.265 20.135 -0.870 RESID 36 (A): H 8.238 8.238 8.036 0.202 RESID 37 (R): N 123.068 123.068 121.782 1.286 RESID 37 (R): HA 3.816 3.816 4.063 -0.247 RESID 37 (R): CA 59.838 59.838 58.843 0.995 RESID 37 (R): CB 29.932 29.932 30.226 -0.294 RESID 37 (R): H 8.820 8.820 8.789 0.031 RESID 38 (S): N 112.348 112.348 114.738 -2.390 RESID 38 (S): HA 4.178 4.178 4.298 -0.120 RESID 38 (S): C 178.315 178.315 176.324 1.991 RESID 38 (S): CA 60.772 60.772 60.864 -0.092 RESID 38 (S): CB 62.061 62.061 62.435 -0.374 RESID 38 (S): H 8.517 8.517 8.520 -0.003 RESID 39 (T): N 117.311 117.311 116.229 1.082 RESID 39 (T): HA 4.025 4.025 4.200 -0.175 RESID 39 (T): C 175.203 175.203 175.611 -0.408 RESID 39 (T): CA 64.904 64.904 64.138 0.766 RESID 39 (T): CB 68.726 68.726 68.510 0.216 RESID 39 (T): H 7.231 7.231 7.551 -0.320 RESID 40 (L): N 118.713 118.713 121.715 -3.002 RESID 40 (L): HA 4.031 4.031 3.979 0.052 RESID 40 (L): C 177.743 177.743 178.039 -0.296 RESID 40 (L): CA 56.063 56.063 56.868 -0.805 RESID 40 (L): CB 42.294 42.294 41.444 0.850 RESID 40 (L): H 7.552 7.552 7.793 -0.241 RESID 41 (D): N 119.468 119.468 118.900 0.568 RESID 41 (D): HA 4.497 4.497 4.438 0.059 RESID 41 (D): C 177.111 177.111 177.537 -0.426 RESID 41 (D): CA 56.594 56.594 56.676 -0.082 RESID 41 (D): CB 39.954 39.954 41.554 -1.600 RESID 41 (D): H 8.153 8.153 7.628 0.525 RESID 42 (V): N 111.960 111.960 109.917 2.043 RESID 42 (V): HA 4.328 4.328 4.771 -0.443 RESID 42 (V): C 175.994 175.994 175.837 0.157 RESID 42 (V): CA 60.742 60.742 61.569 -0.827 RESID 42 (V): CB 32.741 32.741 32.920 -0.179 RESID 42 (V): H 7.293 7.293 7.815 -0.522 RESID 43 (A): N 124.575 124.575 124.510 0.065 RESID 43 (A): HA 4.326 4.326 3.954 0.372 RESID 43 (A): C 177.972 177.972 178.787 -0.815 RESID 43 (A): CA 53.078 53.078 55.986 -2.908 RESID 43 (A): CB 19.451 19.451 18.253 1.198 RESID 43 (A): H 7.626 7.626 8.279 -0.653 RESID 44 (D): N 119.810 119.810 117.230 2.580 RESID 44 (D): HA 4.060 4.060 4.298 -0.238 RESID 44 (D): C 179.346 179.346 177.998 1.348 RESID 44 (D): CA 58.324 58.324 56.868 1.456 RESID 44 (D): CB 31.932 31.932 40.140 -8.208 RESID 44 (D): H 8.002 8.002 8.859 -0.857 RESID 45 (R): N 123.564 123.564 118.132 5.432 RESID 45 (R): HA 3.769 3.769 4.288 -0.519 RESID 45 (R): C 177.492 177.492 178.055 -0.563 RESID 45 (R): CA 60.809 60.809 58.057 2.752 RESID 45 (R): CB 33.014 33.014 29.982 3.032 RESID 45 (R): H 8.611 8.611 7.598 1.013 RESID 46 (T): N 118.315 118.315 112.677 5.638 RESID 46 (T): HA 4.051 4.051 4.306 -0.255 RESID 46 (T): C 179.947 179.947 176.353 3.594 RESID 46 (T): CA 59.605 59.605 64.350 -4.745 RESID 46 (T): CB 32.375 32.375 69.625 -37.250 RESID 46 (T): H 8.182 8.182 7.711 0.471 RESID 47 (E): N 118.691 118.691 121.722 -3.031 RESID 47 (E): HA 4.022 4.022 4.266 -0.244 RESID 47 (E): C 179.758 179.758 179.119 0.639 RESID 47 (E): CB 29.199 29.199 29.574 -0.375 RESID 47 (E): H 8.117 8.117 7.744 0.373 RESID 48 (L): N 120.020 120.020 120.776 -0.756 RESID 48 (L): HA 3.759 3.759 3.957 -0.198 RESID 48 (L): C 177.474 177.474 179.078 -1.604 RESID 48 (L): CA 58.574 58.574 58.365 0.209 RESID 48 (L): CB 41.602 41.602 41.793 -0.191 RESID 48 (L): H 8.355 8.355 8.572 -0.217 RESID 49 (A): N 120.164 120.164 121.289 -1.125 RESID 49 (A): HA 3.689 3.689 3.853 -0.164 RESID 49 (A): C 178.552 178.552 179.578 -1.026 RESID 49 (A): CA 56.129 56.129 55.209 0.920 RESID 49 (A): CB 17.636 17.636 17.955 -0.319 RESID 49 (A): H 8.224 8.224 8.214 0.010 RESID 50 (D): N 115.824 115.824 118.154 -2.330 RESID 50 (D): HA 4.418 4.418 4.338 0.080 RESID 50 (D): C 179.108 179.108 178.796 0.312 RESID 50 (D): CA 57.921 57.921 58.106 -0.185 RESID 50 (D): CB 39.763 39.763 40.813 -1.050 RESID 50 (D): H 8.041 8.041 7.832 0.209 RESID 51 (H): N 117.866 117.866 119.114 -1.248 RESID 51 (H): HA 4.465 4.465 4.308 0.157 RESID 51 (H): CA 58.490 58.490 59.758 -1.268 RESID 51 (H): CB 28.065 28.065 30.196 -2.131 RESID 51 (H): H 8.541 8.541 8.058 0.483 RESID 52 (L): N 120.279 120.279 118.426 1.853 RESID 52 (L): HA 3.626 3.626 3.782 -0.156 RESID 52 (L): C 178.488 178.488 178.400 0.088 RESID 52 (L): CA 58.380 58.380 57.844 0.536 RESID 52 (L): CB 39.431 39.431 41.147 -1.716 RESID 52 (L): H 8.529 8.529 8.218 0.311 RESID 53 (I): N 119.478 119.478 118.711 0.767 RESID 53 (I): HA 3.439 3.439 3.922 -0.483 RESID 53 (I): C 178.798 178.798 178.649 0.149 RESID 53 (I): CA 64.985 64.985 62.193 2.792 RESID 53 (I): CB 37.653 37.653 36.659 0.994 RESID 53 (I): H 8.069 8.069 7.533 0.536 RESID 54 (Q): N 119.904 119.904 116.542 3.362 RESID 54 (Q): HA 4.020 4.020 4.042 -0.022 RESID 54 (Q): C 177.668 177.668 177.990 -0.322 RESID 54 (Q): CA 58.660 58.660 57.758 0.902 RESID 54 (Q): CB 28.489 28.489 27.910 0.579 RESID 54 (Q): H 8.382 8.382 7.787 0.595 RESID 55 (S): N 110.647 110.647 114.217 -3.570 RESID 55 (S): HA 4.353 4.353 4.384 -0.031 RESID 55 (S): C 175.910 175.910 174.989 0.921 RESID 55 (S): CA 61.019 61.019 60.971 0.048 RESID 55 (S): CB 63.997 63.997 63.602 0.395 RESID 55 (S): H 7.623 7.623 7.756 -0.133 RESID 56 (A): N 118.590 118.590 120.601 -2.011 RESID 56 (A): HA 4.725 4.725 4.476 0.249 RESID 56 (A): C 178.537 178.537 176.648 1.889 RESID 56 (A): CA 52.712 52.712 52.401 0.311 RESID 56 (A): CB 21.762 21.762 21.144 0.618 RESID 56 (A): H 7.908 7.908 7.628 0.280 RESID 57 (G): N 109.060 109.060 105.786 3.274 RESID 57 (G): C 174.410 174.410 173.572 0.838 RESID 57 (G): CA 44.231 44.231 45.370 -1.139 RESID 57 (G): H 7.996 7.996 7.583 0.413 RESID 58 (A): N 123.460 123.460 123.677 -0.217 RESID 58 (A): HA 4.006 4.006 4.059 -0.053 RESID 58 (A): C 177.285 177.285 178.902 -1.617 RESID 58 (A): CA 57.081 57.081 55.053 2.028 RESID 58 (A): CB 19.206 19.206 19.037 0.169 RESID 58 (A): H 8.710 8.710 8.754 -0.044 RESID 59 (A): N 118.918 118.918 119.372 -0.454 RESID 59 (A): HA 2.947 2.947 4.135 -1.188 RESID 59 (A): C 181.017 181.017 179.430 1.587 RESID 59 (A): CA 55.393 55.393 54.710 0.683 RESID 59 (A): CB 18.030 18.030 17.888 0.142 RESID 59 (A): H 8.272 8.272 8.655 -0.383 RESID 60 (S): N 112.905 112.905 115.133 -2.228 RESID 60 (S): HA 4.130 4.130 4.221 -0.091 RESID 60 (S): C 176.246 176.246 176.605 -0.359 RESID 60 (S): CA 60.601 60.601 61.710 -1.109 RESID 60 (S): CB 62.796 62.796 62.703 0.093 RESID 60 (S): H 8.218 8.218 8.359 -0.141 RESID 61 (A): N 121.207 121.207 123.943 -2.736 RESID 61 (A): HA 4.156 4.156 4.108 0.048 RESID 61 (A): C 179.639 179.639 179.459 0.180 RESID 61 (A): CA 55.655 55.655 54.814 0.841 RESID 61 (A): CB 18.550 18.550 18.424 0.126 RESID 61 (A): H 8.583 8.583 7.563 1.020 RESID 62 (V): N 116.024 116.024 117.784 -1.760 RESID 62 (V): HA 3.673 3.673 3.519 0.154 RESID 62 (V): C 177.567 177.567 177.952 -0.385 RESID 62 (V): CA 67.903 67.903 66.415 1.488 RESID 62 (V): CB 31.553 31.553 31.605 -0.052 RESID 62 (V): H 7.517 7.517 7.875 -0.358 RESID 63 (T): N 117.797 117.797 113.329 4.468 RESID 63 (T): HA 4.318 4.318 4.208 0.110 RESID 63 (T): C 176.800 176.800 176.711 0.089 RESID 63 (T): CA 68.590 68.590 65.574 3.016 RESID 63 (T): CB 67.818 67.818 68.843 -1.025 RESID 63 (T): H 8.007 8.007 7.686 0.321 RESID 64 (K): N 121.300 121.300 121.762 -0.462 RESID 64 (K): HA 3.897 3.897 4.155 -0.258 RESID 64 (K): C 178.721 178.721 178.592 0.129 RESID 64 (K): CA 59.942 59.942 58.615 1.327 RESID 64 (K): CB 34.238 34.238 31.183 3.055 RESID 64 (K): H 8.771 8.771 7.578 1.193 RESID 65 (A): N 121.115 121.115 122.428 -1.313 RESID 65 (A): HA 4.052 4.052 4.290 -0.238 RESID 65 (A): C 178.759 178.759 179.574 -0.815 RESID 65 (A): CA 56.050 56.050 54.956 1.094 RESID 65 (A): CB 18.244 18.244 18.314 -0.070 RESID 65 (A): H 8.598 8.598 8.299 0.299 RESID 66 (I): N 118.735 118.735 118.529 0.206 RESID 66 (I): HA 3.649 3.649 3.864 -0.215 RESID 66 (I): C 177.252 177.252 177.846 -0.594 RESID 66 (I): CA 67.959 67.959 63.352 4.607 RESID 66 (I): CB 38.049 38.049 36.859 1.190 RESID 66 (I): H 8.657 8.657 7.700 0.957 RESID 67 (N): N 117.463 117.463 119.255 -1.792 RESID 67 (N): HA 4.407 4.407 4.728 -0.321 RESID 67 (N): C 178.095 178.095 177.978 0.117 RESID 67 (N): CA 56.569 56.569 56.578 -0.009 RESID 67 (N): CB 38.381 38.381 38.731 -0.350 RESID 67 (N): H 7.525 7.525 7.683 -0.158 RESID 68 (I): N 120.886 120.886 119.997 0.889 RESID 68 (I): HA 3.246 3.246 3.860 -0.614 RESID 68 (I): C 177.540 177.540 177.821 -0.281 RESID 68 (I): CA 66.216 66.216 64.900 1.316 RESID 68 (I): CB 37.416 37.416 38.300 -0.884 RESID 68 (I): H 8.170 8.170 7.638 0.532 RESID 69 (F): N 117.836 117.836 120.430 -2.594 RESID 69 (F): HA 4.398 4.398 4.140 0.258 RESID 69 (F): C 178.279 178.279 176.917 1.362 RESID 69 (F): CA 62.837 62.837 62.016 0.822 RESID 69 (F): CB 37.994 37.994 39.266 -1.272 RESID 69 (F): H 8.963 8.963 8.338 0.625 RESID 70 (Q): N 118.145 118.145 118.258 -0.113 RESID 70 (Q): HA 4.142 4.142 3.816 0.326 RESID 70 (Q): C 180.057 180.057 177.930 2.127 RESID 70 (Q): CA 59.786 59.786 58.634 1.152 RESID 70 (Q): CB 27.673 27.673 28.323 -0.650 RESID 70 (Q): H 8.480 8.480 8.489 -0.009 RESID 71 (K): N 123.368 123.368 118.362 5.006 RESID 71 (K): HA 3.925 3.925 4.091 -0.166 RESID 71 (K): C 178.755 178.755 177.376 1.379 RESID 71 (K): CA 59.502 59.502 58.156 1.346 RESID 71 (K): CB 32.028 32.028 32.245 -0.217 RESID 71 (K): H 8.099 8.099 7.511 0.588 RESID 72 (L): N 117.830 117.830 117.344 0.486 RESID 72 (L): HA 3.992 3.992 4.153 -0.161 RESID 72 (L): C 175.462 175.462 177.485 -2.023 RESID 72 (L): CA 55.069 55.069 56.078 -1.009 RESID 72 (L): CB 42.155 42.155 42.968 -0.813 RESID 72 (L): H 7.866 7.866 7.254 0.612 RESID 73 (N): N 113.996 113.996 113.484 0.512 RESID 73 (N): HA 4.339 4.339 4.652 -0.313 RESID 73 (N): C 175.753 175.753 175.180 0.573 RESID 73 (N): CA 54.474 54.474 53.051 1.423 RESID 73 (N): CB 37.479 37.479 40.245 -2.766 RESID 73 (N): H 8.026 8.026 7.527 0.499 RESID 74 (Y): N 122.244 122.244 119.072 3.172 RESID 74 (Y): HA 5.277 5.277 4.773 0.504 RESID 74 (Y): C 177.548 177.548 174.782 2.766 RESID 74 (Y): CA 54.059 54.059 56.723 -2.664 RESID 74 (Y): CB 35.376 35.376 38.465 -3.089 RESID 74 (Y): H 8.613 8.613 7.262 1.351 RESID 75 (M): N 117.619 117.619 122.175 -4.556 RESID 75 (M): HA 4.275 4.275 4.004 0.271 RESID 75 (M): C 178.716 178.716 176.192 2.524 RESID 75 (M): CA 57.231 57.231 58.954 -1.723 RESID 75 (M): CB 30.304 30.304 32.410 -2.106 RESID 75 (M): H 7.722 7.722 8.103 -0.381 RESID 76 (H): N 117.559 117.559 118.058 -0.499 RESID 76 (H): HA 4.467 4.467 4.440 0.027 RESID 76 (H): CA 58.997 58.997 59.244 -0.247 RESID 76 (H): CB 27.437 27.437 29.899 -2.462 RESID 76 (H): H 8.865 8.865 8.039 0.826 RESID 77 (I): N 119.750 119.750 120.073 -0.323 RESID 77 (I): HA 3.584 3.584 3.822 -0.238 RESID 77 (I): C 177.168 177.168 177.192 -0.024 RESID 77 (I): CA 64.204 64.204 63.127 1.077 RESID 77 (I): CB 37.800 37.800 37.945 -0.145 RESID 77 (I): H 7.356 7.356 7.734 -0.378 RESID 78 (A): N 120.662 120.662 122.408 -1.746 RESID 78 (A): HA 3.930 3.930 3.905 0.025 RESID 78 (A): C 178.936 178.936 178.584 0.352 RESID 78 (A): CA 56.421 56.421 55.683 0.738 RESID 78 (A): CB 18.987 18.987 18.106 0.881 RESID 78 (A): H 8.054 8.054 8.097 -0.043 RESID 79 (N): N 114.176 114.176 116.507 -2.331 RESID 79 (N): HA 4.444 4.444 4.616 -0.172 RESID 79 (N): C 177.625 177.625 177.264 0.361 RESID 79 (N): CA 56.051 56.051 56.023 0.028 RESID 79 (N): CB 38.224 38.224 38.322 -0.098 RESID 79 (N): H 8.531 8.531 7.981 0.549 RESID 80 (A): N 123.670 123.670 121.455 2.215 RESID 80 (A): HA 4.128 4.128 4.395 -0.267 RESID 80 (A): C 180.727 180.727 179.119 1.608 RESID 80 (A): CA 55.162 55.162 54.164 0.998 RESID 80 (A): CB 18.262 18.262 18.693 -0.431 RESID 80 (A): H 7.822 7.822 7.412 0.410 RESID 81 (L): N 120.065 120.065 118.510 1.555 RESID 81 (L): HA 3.992 3.992 3.955 0.037 RESID 81 (L): C 177.550 177.550 179.236 -1.686 RESID 81 (L): CA 57.873 57.873 57.423 0.450 RESID 81 (L): CB 42.339 42.339 41.830 0.509 RESID 81 (L): H 8.526 8.526 7.336 1.190 RESID 82 (E): N 119.844 119.844 118.936 0.908 RESID 82 (E): HA 3.995 3.995 3.963 0.032 RESID 82 (E): C 178.510 178.510 178.740 -0.230 RESID 82 (E): CA 59.671 59.671 59.281 0.390 RESID 82 (E): CB 28.804 28.804 28.807 -0.003 RESID 82 (E): H 8.429 8.429 8.530 -0.101 RESID 83 (E): N 118.585 118.585 120.480 -1.895 RESID 83 (E): HA 4.054 4.054 4.046 0.008 RESID 83 (E): C 179.516 179.516 178.744 0.772 RESID 83 (E): CA 59.904 59.904 58.865 1.039 RESID 83 (E): CB 28.959 28.959 28.917 0.042 RESID 83 (E): H 8.138 8.138 7.961 0.177 RESID 84 (K): N 119.135 119.135 119.871 -0.736 RESID 84 (K): HA 4.120 4.120 4.031 0.089 RESID 84 (K): CA 59.708 59.708 59.018 0.690 RESID 84 (K): H 8.690 8.690 7.960 0.730 RESID 85 (K): N 118.012 118.012 119.328 -1.316 RESID 85 (K): HA 4.457 4.457 4.056 0.401 RESID 85 (K): H 8.109 8.109 7.817 0.292 RESID 86 (K): N 119.839 119.839 117.480 2.359 RESID 86 (K): HA 3.918 3.918 3.934 -0.016 RESID 86 (K): CA 63.298 63.298 59.422 3.876 RESID 86 (K): H 8.577 8.577 7.746 0.831 RESID 87 (E): N 119.674 119.674 118.931 0.743 RESID 87 (E): HA 3.991 3.991 4.110 -0.119 RESID 87 (E): CA 59.239 59.239 58.375 0.864 RESID 87 (E): CB 29.112 29.112 29.689 -0.577 RESID 87 (E): H 8.402 8.402 7.706 0.696 RESID 88 (A): N 121.869 121.869 122.485 -0.616 RESID 88 (A): HA 4.082 4.082 3.823 0.259 RESID 88 (A): C 179.999 179.999 179.253 0.746 RESID 88 (A): CA 54.938 54.938 54.734 0.204 RESID 88 (A): CB 18.417 18.417 17.321 1.096 RESID 88 (A): H 8.043 8.043 7.716 0.327 RESID 89 (E): N 115.931 115.931 118.383 -2.452 RESID 89 (E): HA 4.004 4.004 3.971 0.033 RESID 89 (E): C 178.454 178.454 179.086 -0.632 RESID 89 (E): CA 58.394 58.394 59.282 -0.888 RESID 89 (E): CB 29.144 29.144 29.407 -0.263 RESID 89 (E): H 8.058 8.058 7.690 0.368 RESID 90 (R): N 119.607 119.607 116.062 3.545 RESID 90 (R): HA 4.183 4.183 4.219 -0.036 RESID 90 (R): C 177.870 177.870 178.190 -0.320 RESID 90 (R): CA 58.265 58.265 58.208 0.057 RESID 90 (R): CB 30.249 30.249 29.946 0.303 RESID 90 (R): H 7.791 7.791 7.649 0.142 RESID 91 (K): N 118.638 118.638 119.500 -0.862 RESID 91 (K): HA 4.197 4.197 4.087 0.110 RESID 91 (K): C 177.087 177.087 177.883 -0.796 RESID 91 (K): CA 57.606 57.606 58.928 -1.322 RESID 91 (K): CB 32.620 32.620 32.330 0.290 RESID 91 (K): H 7.709 7.709 7.210 0.499 RESID 92 (L): N 119.640 119.640 117.024 2.616 RESID 92 (L): HA 4.329 4.329 4.303 0.026 RESID 92 (L): C 177.464 177.464 177.639 -0.175 RESID 92 (L): CA 55.618 55.618 55.454 0.164 RESID 92 (L): CB 42.355 42.355 42.217 0.138 RESID 92 (L): H 7.766 7.766 7.739 0.027 RESID 93 (M): N 119.121 119.121 119.023 0.098 RESID 93 (M): HA 4.570 4.570 4.428 0.142 RESID 93 (M): C 176.224 176.224 176.872 -0.648 RESID 93 (M): CA 55.648 55.648 56.559 -0.911 RESID 93 (M): CB 32.978 32.978 33.804 -0.826 RESID 93 (M): H 7.973 7.973 7.374 0.599 RESID 94 (T): N 114.125 114.125 115.791 -1.666 RESID 94 (T): HA 4.375 4.375 4.154 0.221 RESID 94 (T): C 173.550 173.550 174.244 -0.694 RESID 94 (T): CA 61.682 61.682 63.097 -1.415 RESID 94 (T): CB 70.027 70.027 69.307 0.720 RESID 94 (T): H 8.025 8.025 7.773 0.252 N HA C CA CB H RESID 3 (S): -1.693 -0.031 -0.174 0.157 0.058 -0.411 RESID 4 (E): 2.309 -0.118 ----- 0.666 -1.034 0.243 RESID 5 (Y): -1.033 0.175 ----- 0.111 -0.630 0.940 RESID 6 (R): 1.726 -0.064 -0.785 1.460 0.656 0.125 RESID 7 (E): -4.462 0.003 0.306 0.446 -0.721 0.193 RESID 8 (M): -3.665 0.198 -0.579 1.326 -0.181 0.450 RESID 9 (L): 3.336 0.071 -0.276 0.744 1.204 0.412 RESID 10 (L): 1.921 -0.011 -3.209 1.347 1.447 1.039 RESID 11 (L): -1.014 0.149 0.593 -0.150 0.849 0.772 RESID 12 (T): -1.500 -0.050 -1.196 0.441 0.228 -0.210 RESID 13 (G): 16.113 ----- -3.179 1.184 ----- -0.847 RESID 14 (L): -1.023 -0.223 0.421 0.337 0.576 1.389 RESID 15 (D): -0.348 -0.046 -0.140 -0.041 -2.882 1.157 RESID 16 (H): -2.184 0.042 ----- -0.042 -1.308 0.103 RESID 17 (I): -5.075 0.290 0.811 0.070 -1.222 -0.339 RESID 18 (T): 1.890 0.050 -0.508 -0.340 1.138 0.297 RESID 19 (E): -1.699 -0.019 ----- -0.257 -0.188 -0.035 RESID 20 (E): ----- 0.045 0.709 0.454 0.039 ----- RESID 21 (E): 1.425 0.057 0.263 1.167 0.550 0.008 RESID 22 (L): 0.691 0.057 0.290 -0.631 -0.296 0.915 RESID 23 (K): 1.723 -0.129 0.337 1.110 0.278 0.146 RESID 24 (R): -0.369 0.121 -0.543 -0.066 -0.246 -0.080 RESID 25 (F): -0.634 -0.438 0.357 1.035 0.441 0.506 RESID 26 (K): -0.887 -0.081 -2.179 1.472 0.760 1.046 RESID 27 (Y): -3.089 -0.024 1.422 -0.205 -1.016 -0.241 RESID 28 (F): -0.799 0.149 2.218 0.375 0.291 -0.239 RESID 29 (A): 2.908 -0.113 0.383 1.448 -1.574 0.794 RESID 30 (L): -2.785 -0.689 1.910 4.370 1.171 0.034 RESID 31 (T): 11.871 0.110 0.851 0.288 -0.550 -0.802 RESID 32 (E): 0.968 0.014 -0.630 0.368 1.667 -0.610 RESID 33 (F): -3.644 0.124 ----- -1.760 1.592 0.794 RESID 34 (Q): ----- 0.337 -0.386 -0.129 0.044 -0.266 RESID 35 (I): -0.265 0.476 -2.787 -1.569 3.387 -0.602 RESID 36 (A): -3.470 -0.203 1.166 0.332 -0.870 0.202 RESID 37 (R): 1.286 -0.247 ----- 0.995 -0.294 0.031 RESID 38 (S): -2.390 -0.120 1.991 -0.092 -0.374 -0.003 RESID 39 (T): 1.082 -0.175 -0.408 0.766 0.216 -0.320 RESID 40 (L): -3.002 0.052 -0.296 -0.805 0.850 -0.241 RESID 41 (D): 0.568 0.059 -0.426 -0.082 -1.600 0.525 RESID 42 (V): 2.043 -0.443 0.157 -0.827 -0.179 -0.522 RESID 43 (A): 0.065 0.372 -0.815 -2.908 1.198 -0.653 RESID 44 (D): 2.580 -0.238 1.348 1.456 -8.208 -0.857 RESID 45 (R): 5.432 -0.519 -0.563 2.752 3.032 1.013 RESID 46 (T): 5.638 -0.255 3.594 -4.745 -37.250 0.471 RESID 47 (E): -3.031 -0.244 0.639 ----- -0.375 0.373 RESID 48 (L): -0.756 -0.198 -1.604 0.209 -0.191 -0.217 RESID 49 (A): -1.125 -0.164 -1.026 0.920 -0.319 0.010 RESID 50 (D): -2.330 0.080 0.312 -0.185 -1.050 0.209 RESID 51 (H): -1.248 0.157 ----- -1.268 -2.131 0.483 RESID 52 (L): 1.853 -0.156 0.088 0.536 -1.716 0.311 RESID 53 (I): 0.767 -0.483 0.149 2.792 0.994 0.536 RESID 54 (Q): 3.362 -0.022 -0.322 0.902 0.579 0.595 RESID 55 (S): -3.570 -0.031 0.921 0.048 0.395 -0.133 RESID 56 (A): -2.011 0.249 1.889 0.311 0.618 0.280 RESID 57 (G): 3.274 ----- 0.838 -1.139 ----- 0.413 RESID 58 (A): -0.217 -0.053 -1.617 2.028 0.169 -0.044 RESID 59 (A): -0.454 -1.188 1.587 0.683 0.142 -0.383 RESID 60 (S): -2.228 -0.091 -0.359 -1.109 0.093 -0.141 RESID 61 (A): -2.736 0.048 0.180 0.841 0.126 1.020 RESID 62 (V): -1.760 0.154 -0.385 1.488 -0.052 -0.358 RESID 63 (T): 4.468 0.110 0.089 3.016 -1.025 0.321 RESID 64 (K): -0.462 -0.258 0.129 1.327 3.055 1.193 RESID 65 (A): -1.313 -0.238 -0.815 1.094 -0.070 0.299 RESID 66 (I): 0.206 -0.215 -0.594 4.607 1.190 0.957 RESID 67 (N): -1.792 -0.321 0.117 -0.009 -0.350 -0.158 RESID 68 (I): 0.889 -0.614 -0.281 1.316 -0.884 0.532 RESID 69 (F): -2.594 0.258 1.362 0.822 -1.272 0.625 RESID 70 (Q): -0.113 0.326 2.127 1.152 -0.650 -0.009 RESID 71 (K): 5.006 -0.166 1.379 1.346 -0.217 0.588 RESID 72 (L): 0.486 -0.161 -2.023 -1.009 -0.813 0.612 RESID 73 (N): 0.512 -0.313 0.573 1.423 -2.766 0.499 RESID 74 (Y): 3.172 0.504 2.766 -2.664 -3.089 1.351 RESID 75 (M): -4.556 0.271 2.524 -1.723 -2.106 -0.381 RESID 76 (H): -0.499 0.027 ----- -0.247 -2.462 0.826 RESID 77 (I): -0.323 -0.238 -0.024 1.077 -0.145 -0.378 RESID 78 (A): -1.746 0.025 0.352 0.738 0.881 -0.043 RESID 79 (N): -2.331 -0.172 0.361 0.028 -0.098 0.549 RESID 80 (A): 2.215 -0.267 1.608 0.998 -0.431 0.410 RESID 81 (L): 1.555 0.037 -1.686 0.450 0.509 1.190 RESID 82 (E): 0.908 0.032 -0.230 0.390 -0.003 -0.101 RESID 83 (E): -1.895 0.008 0.772 1.039 0.042 0.177 RESID 84 (K): -0.736 0.089 ----- 0.690 ----- 0.730 RESID 85 (K): -1.316 0.401 ----- ----- ----- 0.292 RESID 86 (K): 2.359 -0.016 ----- 3.876 ----- 0.831 RESID 87 (E): 0.743 -0.119 ----- 0.864 -0.577 0.696 RESID 88 (A): -0.616 0.259 0.746 0.204 1.096 0.327 RESID 89 (E): -2.452 0.033 -0.632 -0.888 -0.263 0.368 RESID 90 (R): 3.545 -0.036 -0.320 0.057 0.303 0.142 RESID 91 (K): -0.862 0.110 -0.796 -1.322 0.290 0.499 RESID 92 (L): 2.616 0.026 -0.175 0.164 0.138 0.027 RESID 93 (M): 0.098 0.142 -0.648 -0.911 -0.826 0.599 RESID 94 (T): -1.666 0.221 -0.694 -1.415 0.720 0.252 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 91 Average Difference: -0.126 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 95 Average Difference: 0.034 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 81 Average Difference: -0.100 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.438 ppm Count: 91 Average Difference: -0.409 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 4.226 ppm Count: 88 Average Difference: 0.590 +/- 4.209 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 92 Average Difference: -0.246 +/- 0.521 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 122.199 -2.431 RESID 2 (E): HA 4.020 4.020 4.099 -0.079 RESID 2 (E): C 178.535 178.535 177.674 0.861 RESID 2 (E): CA 60.749 60.749 59.248 1.501 RESID 2 (E): CB 29.107 29.107 29.148 -0.041 RESID 2 (E): H 8.426 8.426 8.849 -0.423 RESID 3 (S): N 113.553 113.553 115.170 -1.617 RESID 3 (S): HA 4.235 4.235 4.192 0.043 RESID 3 (S): C 176.578 176.578 176.402 0.176 RESID 3 (S): CA 61.448 61.448 60.905 0.543 RESID 3 (S): CB 62.746 62.746 62.509 0.237 RESID 3 (S): H 8.151 8.151 8.357 -0.206 RESID 4 (E): N 122.599 122.599 121.833 0.766 RESID 4 (E): HA 4.077 4.077 4.088 -0.011 RESID 4 (E): CA 59.416 59.416 58.853 0.562 RESID 4 (E): CB 28.261 28.261 29.410 -1.149 RESID 4 (E): H 8.051 8.051 7.795 0.256 RESID 5 (Y): N 119.991 119.991 120.184 -0.193 RESID 5 (Y): HA 4.472 4.472 4.286 0.186 RESID 5 (Y): CA 60.913 60.913 60.906 0.007 RESID 5 (Y): CB 37.953 37.953 38.752 -0.798 RESID 5 (Y): H 8.339 8.339 7.948 0.391 RESID 6 (R): N 120.010 120.010 118.921 1.089 RESID 6 (R): HA 3.759 3.759 3.911 -0.152 RESID 6 (R): C 177.365 177.365 178.270 -0.905 RESID 6 (R): CA 60.661 60.661 57.473 3.188 RESID 6 (R): CB 30.338 30.338 29.218 1.120 RESID 6 (R): H 8.202 8.202 7.478 0.724 RESID 7 (E): N 116.287 116.287 120.466 -4.179 RESID 7 (E): HA 4.050 4.050 4.006 0.044 RESID 7 (E): C 178.544 178.544 178.563 -0.019 RESID 7 (E): CA 59.414 59.414 59.330 0.084 RESID 7 (E): CB 29.023 29.023 29.521 -0.498 RESID 7 (E): H 8.165 8.165 8.183 -0.018 RESID 8 (M): N 116.181 116.181 118.700 -2.519 RESID 8 (M): HA 4.411 4.411 4.118 0.293 RESID 8 (M): C 177.616 177.616 177.984 -0.368 RESID 8 (M): CA 59.067 59.067 58.959 0.108 RESID 8 (M): CB 32.089 32.089 32.645 -0.555 RESID 8 (M): H 8.168 8.168 7.592 0.576 RESID 9 (L): N 122.056 122.056 119.129 2.927 RESID 9 (L): HA 3.981 3.981 3.909 0.072 RESID 9 (L): C 177.211 177.211 178.280 -1.069 RESID 9 (L): CA 58.501 58.501 57.443 1.058 RESID 9 (L): CB 42.298 42.298 41.617 0.681 RESID 9 (L): H 7.883 7.883 7.424 0.459 RESID 10 (L): N 117.952 117.952 117.536 0.416 RESID 10 (L): HA 3.954 3.954 3.828 0.126 RESID 10 (L): C 176.132 176.132 178.883 -2.751 RESID 10 (L): CA 58.392 58.392 57.260 1.132 RESID 10 (L): CB 43.732 43.732 41.846 1.885 RESID 10 (L): H 8.011 8.011 7.034 0.977 RESID 11 (L): N 116.301 116.301 117.365 -1.064 RESID 11 (L): HA 4.150 4.150 3.967 0.183 RESID 11 (L): C 179.384 179.384 178.750 0.634 RESID 11 (L): CA 57.940 57.940 58.101 -0.161 RESID 11 (L): CB 41.667 41.667 40.545 1.122 RESID 11 (L): H 8.916 8.916 8.182 0.734 RESID 12 (T): N 112.429 112.429 111.659 0.770 RESID 12 (T): HA 4.148 4.148 4.167 -0.019 RESID 12 (T): C 174.055 174.055 176.006 -1.951 RESID 12 (T): CA 65.127 65.127 65.366 -0.239 RESID 12 (T): CB 68.421 68.421 68.183 0.238 RESID 12 (T): H 7.753 7.753 8.017 -0.264 RESID 13 (G): N 124.320 124.320 109.110 15.210 RESID 13 (G): C 173.259 173.259 176.091 -2.832 RESID 13 (G): CA 46.434 46.434 45.181 1.253 RESID 13 (G): H 7.019 7.019 7.962 -0.943 RESID 14 (L): N 121.922 121.922 122.798 -0.876 RESID 14 (L): HA 3.916 3.916 4.096 -0.180 RESID 14 (L): C 178.842 178.842 178.357 0.485 RESID 14 (L): CA 58.050 58.050 57.505 0.545 RESID 14 (L): CB 41.826 41.826 41.116 0.710 RESID 14 (L): H 8.941 8.941 7.793 1.148 RESID 15 (D): N 115.417 115.417 116.207 -0.790 RESID 15 (D): HA 4.499 4.499 4.521 -0.022 RESID 15 (D): C 175.905 175.905 176.005 -0.100 RESID 15 (D): CA 54.805 54.805 54.871 -0.066 RESID 15 (D): CB 37.826 37.826 40.643 -2.817 RESID 15 (D): H 9.012 9.012 7.862 1.150 RESID 16 (H): N 114.840 114.840 116.568 -1.728 RESID 16 (H): HA 4.734 4.734 4.691 0.043 RESID 16 (H): CA 55.572 55.572 55.669 -0.097 RESID 16 (H): CB 29.222 29.222 30.459 -1.237 RESID 16 (H): H 7.807 7.807 7.885 -0.078 RESID 17 (I): N 111.347 111.347 114.619 -3.272 RESID 17 (I): HA 4.961 4.961 4.771 0.190 RESID 17 (I): C 176.154 176.154 174.961 1.193 RESID 17 (I): CA 59.512 59.512 58.980 0.532 RESID 17 (I): CB 39.674 39.674 41.280 -1.606 RESID 17 (I): H 7.041 7.041 7.394 -0.353 RESID 18 (T): N 114.804 114.804 116.976 -2.172 RESID 18 (T): HA 4.384 4.384 4.723 -0.339 RESID 18 (T): C 174.991 174.991 176.084 -1.093 RESID 18 (T): CA 61.063 61.063 60.793 0.270 RESID 18 (T): CB 71.227 71.227 70.653 0.574 RESID 18 (T): H 8.672 8.672 8.551 0.121 RESID 19 (E): N 119.385 119.385 124.656 -5.271 RESID 19 (E): HA 4.032 4.032 3.952 0.080 RESID 19 (E): CA 59.872 59.872 59.576 0.296 RESID 19 (E): CB 28.951 28.951 28.921 0.030 RESID 19 (E): H 8.886 8.886 9.091 -0.205 RESID 20 (E): HA 4.090 4.090 4.071 0.019 RESID 20 (E): C 179.664 179.664 178.898 0.766 RESID 20 (E): CA 59.595 59.595 58.983 0.612 RESID 20 (E): CB 29.043 29.043 28.851 0.192 RESID 21 (E): N 120.346 120.346 119.347 0.999 RESID 21 (E): HA 4.270 4.270 4.177 0.093 RESID 21 (E): C 179.079 179.079 178.824 0.255 RESID 21 (E): CA 58.518 58.518 58.031 0.487 RESID 21 (E): CB 29.885 29.885 29.701 0.184 RESID 21 (E): H 7.611 7.611 7.592 0.019 RESID 22 (L): N 122.508 122.508 121.912 0.596 RESID 22 (L): HA 4.132 4.132 4.095 0.037 RESID 22 (L): C 178.698 178.698 178.071 0.627 RESID 22 (L): CA 57.861 57.861 58.525 -0.664 RESID 22 (L): CB 41.720 41.720 41.927 -0.207 RESID 22 (L): H 9.016 9.016 8.193 0.823 RESID 23 (K): N 119.162 119.162 117.346 1.816 RESID 23 (K): HA 3.986 3.986 4.031 -0.045 RESID 23 (K): C 179.624 179.624 179.355 0.269 RESID 23 (K): CA 60.691 60.691 59.852 0.839 RESID 23 (K): CB 32.394 32.394 31.983 0.411 RESID 23 (K): H 7.777 7.777 7.766 0.011 RESID 24 (R): N 119.502 119.502 119.618 -0.116 RESID 24 (R): HA 4.201 4.201 4.229 -0.028 RESID 24 (R): C 178.260 178.260 178.826 -0.566 RESID 24 (R): CA 59.232 59.232 59.121 0.111 RESID 24 (R): CB 29.794 29.794 30.268 -0.474 RESID 24 (R): H 7.397 7.397 7.708 -0.311 RESID 25 (F): N 120.567 120.567 121.668 -1.101 RESID 25 (F): HA 3.868 3.868 4.342 -0.474 RESID 25 (F): C 177.302 177.302 177.158 0.144 RESID 25 (F): CA 62.181 62.181 61.552 0.629 RESID 25 (F): CB 39.543 39.543 39.194 0.349 RESID 25 (F): H 8.798 8.798 8.266 0.532 RESID 26 (K): N 117.901 117.901 118.895 -0.994 RESID 26 (K): HA 3.674 3.674 3.839 -0.165 RESID 26 (K): C 177.118 177.118 178.950 -1.832 RESID 26 (K): CA 60.962 60.962 59.047 1.915 RESID 26 (K): CB 33.039 33.039 31.919 1.120 RESID 26 (K): H 8.841 8.841 8.328 0.513 RESID 27 (Y): N 118.480 118.480 121.311 -2.831 RESID 27 (Y): HA 4.156 4.156 4.406 -0.250 RESID 27 (Y): C 178.460 178.460 177.735 0.725 RESID 27 (Y): CA 61.457 61.457 61.126 0.331 RESID 27 (Y): CB 37.747 37.747 38.776 -1.029 RESID 27 (Y): H 7.645 7.645 7.759 -0.114 RESID 28 (F): N 117.525 117.525 119.011 -1.486 RESID 28 (F): HA 4.246 4.246 4.026 0.220 RESID 28 (F): C 178.827 178.827 176.752 2.075 RESID 28 (F): CA 60.802 60.802 61.278 -0.476 RESID 28 (F): CB 40.077 40.077 39.328 0.749 RESID 28 (F): H 7.741 7.741 8.167 -0.426 RESID 29 (A): N 123.372 123.372 120.180 3.192 RESID 29 (A): HA 3.973 3.973 4.242 -0.269 RESID 29 (A): C 178.340 178.340 178.104 0.236 RESID 29 (A): CA 55.322 55.322 53.700 1.622 RESID 29 (A): CB 17.204 17.204 19.285 -2.081 RESID 29 (A): H 8.840 8.840 7.608 1.232 RESID 30 (L): N 117.039 117.039 120.316 -3.277 RESID 30 (L): HA 4.039 4.039 4.807 -0.768 RESID 30 (L): C 178.373 178.373 176.691 1.682 RESID 30 (L): CA 58.344 58.344 54.100 4.244 RESID 30 (L): CB 41.927 41.927 40.750 1.177 RESID 30 (L): H 7.443 7.443 7.686 -0.243 RESID 31 (T): N 125.874 125.874 115.134 10.740 RESID 31 (T): HA 4.228 4.228 3.975 0.253 RESID 31 (T): C 176.282 176.282 175.362 0.920 RESID 31 (T): CA 63.328 63.328 63.309 0.019 RESID 31 (T): CB 69.170 69.170 69.508 -0.338 RESID 31 (T): H 7.014 7.014 7.915 -0.901 RESID 32 (E): N 120.558 120.558 119.419 1.139 RESID 32 (E): HA 4.152 4.152 4.202 -0.050 RESID 32 (E): C 175.968 175.968 176.505 -0.537 RESID 32 (E): CA 57.781 57.781 57.529 0.252 RESID 32 (E): CB 31.061 31.061 29.031 2.030 RESID 32 (E): H 7.808 7.808 8.505 -0.697 RESID 33 (F): N 114.045 114.045 117.608 -3.563 RESID 33 (F): HA 4.470 4.470 4.542 -0.072 RESID 33 (F): CA 57.498 57.498 58.657 -1.159 RESID 33 (F): CB 40.543 40.543 38.984 1.559 RESID 33 (F): H 8.390 8.390 7.563 0.827 RESID 34 (Q): HA 4.270 4.270 3.956 0.314 RESID 34 (Q): C 174.516 174.516 175.131 -0.615 RESID 34 (Q): CA 56.154 56.154 56.028 0.126 RESID 34 (Q): CB 26.321 26.321 26.917 -0.596 RESID 34 (Q): H 7.968 7.968 8.146 -0.178 RESID 35 (I): N 119.653 119.653 120.839 -1.186 RESID 35 (I): HA 4.371 4.371 3.884 0.487 RESID 35 (I): C 173.592 173.592 175.669 -2.077 RESID 35 (I): CA 59.410 59.410 61.450 -2.040 RESID 35 (I): CB 41.757 41.757 38.726 3.031 RESID 35 (I): H 7.455 7.455 8.270 -0.815 RESID 36 (A): N 126.668 126.668 129.608 -2.940 RESID 36 (A): HA 4.268 4.268 4.268 -0.000 RESID 36 (A): C 178.784 178.784 177.786 0.998 RESID 36 (A): CA 52.182 52.182 52.630 -0.448 RESID 36 (A): CB 19.265 19.265 19.641 -0.376 RESID 36 (A): H 8.238 8.238 8.297 -0.059 RESID 37 (R): N 123.068 123.068 123.528 -0.460 RESID 37 (R): HA 3.816 3.816 4.053 -0.237 RESID 37 (R): CA 59.838 59.838 58.714 1.124 RESID 37 (R): CB 29.932 29.932 30.368 -0.436 RESID 37 (R): H 8.820 8.820 8.937 -0.117 RESID 38 (S): N 112.348 112.348 114.232 -1.884 RESID 38 (S): HA 4.178 4.178 4.356 -0.178 RESID 38 (S): C 178.315 178.315 175.851 2.464 RESID 38 (S): CA 60.772 60.772 61.112 -0.340 RESID 38 (S): CB 62.061 62.061 63.333 -1.272 RESID 38 (S): H 8.517 8.517 8.303 0.214 RESID 39 (T): N 117.311 117.311 113.116 4.195 RESID 39 (T): HA 4.025 4.025 4.106 -0.081 RESID 39 (T): C 175.203 175.203 175.698 -0.495 RESID 39 (T): CA 64.904 64.904 64.437 0.467 RESID 39 (T): CB 68.726 68.726 68.318 0.408 RESID 39 (T): H 7.231 7.231 8.220 -0.989 RESID 40 (L): N 118.713 118.713 120.418 -1.705 RESID 40 (L): HA 4.031 4.031 3.957 0.074 RESID 40 (L): C 177.743 177.743 178.142 -0.399 RESID 40 (L): CA 56.063 56.063 56.866 -0.803 RESID 40 (L): CB 42.294 42.294 41.361 0.933 RESID 40 (L): H 7.552 7.552 7.274 0.278 RESID 41 (D): N 119.468 119.468 119.609 -0.141 RESID 41 (D): HA 4.497 4.497 4.449 0.048 RESID 41 (D): C 177.111 177.111 177.831 -0.720 RESID 41 (D): CA 56.594 56.594 57.382 -0.788 RESID 41 (D): CB 39.954 39.954 41.009 -1.055 RESID 41 (D): H 8.153 8.153 7.795 0.358 RESID 42 (V): N 111.960 111.960 114.199 -2.239 RESID 42 (V): HA 4.328 4.328 4.621 -0.293 RESID 42 (V): C 175.994 175.994 175.968 0.026 RESID 42 (V): CA 60.742 60.742 60.822 -0.080 RESID 42 (V): CB 32.741 32.741 31.349 1.392 RESID 42 (V): H 7.293 7.293 7.493 -0.200 RESID 43 (A): N 124.575 124.575 124.415 0.160 RESID 43 (A): HA 4.326 4.326 3.944 0.382 RESID 43 (A): C 177.972 177.972 178.999 -1.027 RESID 43 (A): CA 53.078 53.078 55.530 -2.452 RESID 43 (A): CB 19.451 19.451 18.104 1.347 RESID 43 (A): H 7.626 7.626 7.790 -0.164 RESID 44 (D): N 119.810 119.810 117.328 2.482 RESID 44 (D): HA 4.060 4.060 4.251 -0.191 RESID 44 (D): C 179.346 179.346 177.989 1.357 RESID 44 (D): CA 58.324 58.324 56.886 1.438 RESID 44 (D): CB 31.932 31.932 40.179 -8.247 RESID 44 (D): H 8.002 8.002 8.765 -0.763 RESID 45 (R): N 123.564 123.564 118.857 4.707 RESID 45 (R): HA 3.769 3.769 4.252 -0.483 RESID 45 (R): C 177.492 177.492 178.297 -0.805 RESID 45 (R): CA 60.809 60.809 58.232 2.577 RESID 45 (R): CB 33.014 33.014 29.984 3.030 RESID 45 (R): H 8.611 8.611 7.495 1.116 RESID 46 (T): N 118.315 118.315 114.185 4.130 RESID 46 (T): HA 4.051 4.051 4.322 -0.271 RESID 46 (T): C 179.947 179.947 176.552 3.395 RESID 46 (T): CA 59.605 59.605 65.977 -6.372 RESID 46 (T): CB 32.375 32.375 68.942 -36.567 RESID 46 (T): H 8.182 8.182 7.575 0.607 RESID 47 (E): N 118.691 118.691 121.651 -2.960 RESID 47 (E): HA 4.022 4.022 4.211 -0.189 RESID 47 (E): C 179.758 179.758 178.824 0.934 RESID 47 (E): CB 29.199 29.199 29.428 -0.229 RESID 47 (E): H 8.117 8.117 7.695 0.422 RESID 48 (L): N 120.020 120.020 121.101 -1.081 RESID 48 (L): HA 3.759 3.759 3.915 -0.156 RESID 48 (L): C 177.474 177.474 178.687 -1.213 RESID 48 (L): CA 58.574 58.574 58.025 0.549 RESID 48 (L): CB 41.602 41.602 41.654 -0.052 RESID 48 (L): H 8.355 8.355 8.373 -0.018 RESID 49 (A): N 120.164 120.164 120.964 -0.800 RESID 49 (A): HA 3.689 3.689 3.898 -0.209 RESID 49 (A): C 178.552 178.552 179.032 -0.480 RESID 49 (A): CA 56.129 56.129 55.219 0.910 RESID 49 (A): CB 17.636 17.636 17.917 -0.281 RESID 49 (A): H 8.224 8.224 8.005 0.219 RESID 50 (D): N 115.824 115.824 118.572 -2.748 RESID 50 (D): HA 4.418 4.418 4.344 0.074 RESID 50 (D): C 179.108 179.108 178.296 0.812 RESID 50 (D): CA 57.921 57.921 57.075 0.846 RESID 50 (D): CB 39.763 39.763 41.117 -1.354 RESID 50 (D): H 8.041 8.041 7.645 0.396 RESID 51 (H): N 117.866 117.866 119.915 -2.049 RESID 51 (H): HA 4.465 4.465 4.236 0.229 RESID 51 (H): CA 58.490 58.490 59.877 -1.387 RESID 51 (H): CB 28.065 28.065 30.205 -2.140 RESID 51 (H): H 8.541 8.541 8.341 0.200 RESID 52 (L): N 120.279 120.279 117.797 2.482 RESID 52 (L): HA 3.626 3.626 4.047 -0.421 RESID 52 (L): C 178.488 178.488 178.319 0.169 RESID 52 (L): CA 58.380 58.380 57.785 0.595 RESID 52 (L): CB 39.431 39.431 40.911 -1.480 RESID 52 (L): H 8.529 8.529 7.823 0.706 RESID 53 (I): N 119.478 119.478 118.505 0.973 RESID 53 (I): HA 3.439 3.439 3.826 -0.387 RESID 53 (I): C 178.798 178.798 178.385 0.413 RESID 53 (I): CA 64.985 64.985 64.700 0.285 RESID 53 (I): CB 37.653 37.653 37.364 0.289 RESID 53 (I): H 8.069 8.069 7.539 0.530 RESID 54 (Q): N 119.904 119.904 118.148 1.756 RESID 54 (Q): HA 4.020 4.020 4.035 -0.015 RESID 54 (Q): C 177.668 177.668 177.156 0.512 RESID 54 (Q): CA 58.660 58.660 58.145 0.515 RESID 54 (Q): CB 28.489 28.489 28.453 0.036 RESID 54 (Q): H 8.382 8.382 7.668 0.714 RESID 55 (S): N 110.647 110.647 115.256 -4.609 RESID 55 (S): HA 4.353 4.353 4.058 0.295 RESID 55 (S): C 175.910 175.910 174.805 1.105 RESID 55 (S): CA 61.019 61.019 60.558 0.461 RESID 55 (S): CB 63.997 63.997 63.107 0.890 RESID 55 (S): H 7.623 7.623 7.156 0.467 RESID 56 (A): N 118.590 118.590 119.424 -0.834 RESID 56 (A): HA 4.725 4.725 4.521 0.204 RESID 56 (A): C 178.537 178.537 176.674 1.863 RESID 56 (A): CA 52.712 52.712 52.002 0.710 RESID 56 (A): CB 21.762 21.762 20.892 0.870 RESID 56 (A): H 7.908 7.908 7.646 0.262 RESID 57 (G): N 109.060 109.060 107.344 1.716 RESID 57 (G): C 174.410 174.410 174.327 0.083 RESID 57 (G): CA 44.231 44.231 44.615 -0.384 RESID 57 (G): H 7.996 7.996 7.467 0.529 RESID 58 (A): N 123.460 123.460 123.132 0.328 RESID 58 (A): HA 4.006 4.006 4.144 -0.138 RESID 58 (A): C 177.285 177.285 179.274 -1.989 RESID 58 (A): CA 57.081 57.081 54.637 2.444 RESID 58 (A): CB 19.206 19.206 18.958 0.248 RESID 58 (A): H 8.710 8.710 8.494 0.216 RESID 59 (A): N 118.918 118.918 119.602 -0.684 RESID 59 (A): HA 2.947 2.947 4.185 -1.238 RESID 59 (A): C 181.017 181.017 179.720 1.297 RESID 59 (A): CA 55.393 55.393 55.193 0.200 RESID 59 (A): CB 18.030 18.030 18.426 -0.396 RESID 59 (A): H 8.272 8.272 8.409 -0.137 RESID 60 (S): N 112.905 112.905 114.799 -1.894 RESID 60 (S): HA 4.130 4.130 4.138 -0.008 RESID 60 (S): C 176.246 176.246 176.405 -0.159 RESID 60 (S): CA 60.601 60.601 62.003 -1.402 RESID 60 (S): CB 62.796 62.796 62.512 0.284 RESID 60 (S): H 8.218 8.218 8.205 0.013 RESID 61 (A): N 121.207 121.207 123.615 -2.408 RESID 61 (A): HA 4.156 4.156 4.165 -0.009 RESID 61 (A): C 179.639 179.639 179.633 0.006 RESID 61 (A): CA 55.655 55.655 54.803 0.852 RESID 61 (A): CB 18.550 18.550 18.375 0.175 RESID 61 (A): H 8.583 8.583 7.345 1.238 RESID 62 (V): N 116.024 116.024 117.670 -1.646 RESID 62 (V): HA 3.673 3.673 3.528 0.145 RESID 62 (V): C 177.567 177.567 178.143 -0.576 RESID 62 (V): CA 67.903 67.903 66.340 1.563 RESID 62 (V): CB 31.553 31.553 31.606 -0.053 RESID 62 (V): H 7.517 7.517 7.842 -0.325 RESID 63 (T): N 117.797 117.797 115.501 2.296 RESID 63 (T): HA 4.318 4.318 4.178 0.140 RESID 63 (T): C 176.800 176.800 176.688 0.112 RESID 63 (T): CA 68.590 68.590 66.788 1.802 RESID 63 (T): CB 67.818 67.818 68.903 -1.085 RESID 63 (T): H 8.007 8.007 7.884 0.123 RESID 64 (K): N 121.300 121.300 121.551 -0.251 RESID 64 (K): HA 3.897 3.897 4.179 -0.282 RESID 64 (K): C 178.721 178.721 178.365 0.356 RESID 64 (K): CA 59.942 59.942 58.638 1.304 RESID 64 (K): CB 34.238 34.238 31.277 2.961 RESID 64 (K): H 8.771 8.771 7.654 1.117 RESID 65 (A): N 121.115 121.115 122.644 -1.529 RESID 65 (A): HA 4.052 4.052 4.239 -0.187 RESID 65 (A): C 178.759 178.759 179.480 -0.721 RESID 65 (A): CA 56.050 56.050 55.072 0.978 RESID 65 (A): CB 18.244 18.244 18.234 0.010 RESID 65 (A): H 8.598 8.598 8.273 0.325 RESID 66 (I): N 118.735 118.735 118.008 0.727 RESID 66 (I): HA 3.649 3.649 3.809 -0.160 RESID 66 (I): C 177.252 177.252 177.705 -0.453 RESID 66 (I): CA 67.959 67.959 63.827 4.132 RESID 66 (I): CB 38.049 38.049 37.037 1.012 RESID 66 (I): H 8.657 8.657 7.692 0.965 RESID 67 (N): N 117.463 117.463 118.297 -0.834 RESID 67 (N): HA 4.407 4.407 4.495 -0.088 RESID 67 (N): C 178.095 178.095 178.122 -0.027 RESID 67 (N): CA 56.569 56.569 56.545 0.024 RESID 67 (N): CB 38.381 38.381 37.978 0.403 RESID 67 (N): H 7.525 7.525 7.620 -0.095 RESID 68 (I): N 120.886 120.886 120.600 0.286 RESID 68 (I): HA 3.246 3.246 3.601 -0.355 RESID 68 (I): C 177.540 177.540 177.695 -0.155 RESID 68 (I): CA 66.216 66.216 64.996 1.220 RESID 68 (I): CB 37.416 37.416 38.079 -0.663 RESID 68 (I): H 8.170 8.170 7.716 0.454 RESID 69 (F): N 117.836 117.836 119.774 -1.938 RESID 69 (F): HA 4.398 4.398 4.103 0.295 RESID 69 (F): C 178.279 178.279 177.226 1.053 RESID 69 (F): CA 62.837 62.837 62.022 0.815 RESID 69 (F): CB 37.994 37.994 39.198 -1.204 RESID 69 (F): H 8.963 8.963 8.471 0.492 RESID 70 (Q): N 118.145 118.145 118.285 -0.140 RESID 70 (Q): HA 4.142 4.142 3.762 0.380 RESID 70 (Q): C 180.057 180.057 178.051 2.006 RESID 70 (Q): CA 59.786 59.786 58.753 1.033 RESID 70 (Q): CB 27.673 27.673 28.385 -0.712 RESID 70 (Q): H 8.480 8.480 8.241 0.239 RESID 71 (K): N 123.368 123.368 117.559 5.809 RESID 71 (K): HA 3.925 3.925 4.024 -0.099 RESID 71 (K): C 178.755 178.755 177.448 1.307 RESID 71 (K): CA 59.502 59.502 58.114 1.388 RESID 71 (K): CB 32.028 32.028 32.228 -0.200 RESID 71 (K): H 8.099 8.099 7.475 0.624 RESID 72 (L): N 117.830 117.830 118.468 -0.638 RESID 72 (L): HA 3.992 3.992 4.195 -0.203 RESID 72 (L): C 175.462 175.462 177.569 -2.107 RESID 72 (L): CA 55.069 55.069 56.130 -1.061 RESID 72 (L): CB 42.155 42.155 42.900 -0.745 RESID 72 (L): H 7.866 7.866 7.243 0.623 RESID 73 (N): N 113.996 113.996 115.001 -1.005 RESID 73 (N): HA 4.339 4.339 4.557 -0.218 RESID 73 (N): C 175.753 175.753 174.689 1.064 RESID 73 (N): CA 54.474 54.474 53.603 0.871 RESID 73 (N): CB 37.479 37.479 41.320 -3.841 RESID 73 (N): H 8.026 8.026 7.858 0.168 RESID 74 (Y): N 122.244 122.244 118.120 4.124 RESID 74 (Y): HA 5.277 5.277 4.840 0.437 RESID 74 (Y): C 177.548 177.548 175.594 1.954 RESID 74 (Y): CA 54.059 54.059 56.762 -2.703 RESID 74 (Y): CB 35.376 35.376 38.002 -2.626 RESID 74 (Y): H 8.613 8.613 6.969 1.644 RESID 75 (M): N 117.619 117.619 119.619 -2.000 RESID 75 (M): HA 4.275 4.275 3.988 0.287 RESID 75 (M): C 178.716 178.716 176.138 2.578 RESID 75 (M): CA 57.231 57.231 59.242 -2.011 RESID 75 (M): CB 30.304 30.304 31.956 -1.652 RESID 75 (M): H 7.722 7.722 7.853 -0.131 RESID 76 (H): N 117.559 117.559 118.485 -0.926 RESID 76 (H): HA 4.467 4.467 4.484 -0.017 RESID 76 (H): CA 58.997 58.997 59.004 -0.007 RESID 76 (H): CB 27.437 27.437 29.498 -2.061 RESID 76 (H): H 8.865 8.865 7.986 0.879 RESID 77 (I): N 119.750 119.750 120.108 -0.358 RESID 77 (I): HA 3.584 3.584 3.740 -0.156 RESID 77 (I): C 177.168 177.168 178.017 -0.849 RESID 77 (I): CA 64.204 64.204 63.970 0.234 RESID 77 (I): CB 37.800 37.800 37.739 0.061 RESID 77 (I): H 7.356 7.356 7.567 -0.211 RESID 78 (A): N 120.662 120.662 121.815 -1.153 RESID 78 (A): HA 3.930 3.930 3.904 0.026 RESID 78 (A): C 178.936 178.936 178.536 0.400 RESID 78 (A): CA 56.421 56.421 55.671 0.750 RESID 78 (A): CB 18.987 18.987 18.049 0.938 RESID 78 (A): H 8.054 8.054 8.666 -0.612 RESID 79 (N): N 114.176 114.176 117.516 -3.340 RESID 79 (N): HA 4.444 4.444 4.641 -0.197 RESID 79 (N): C 177.625 177.625 177.217 0.408 RESID 79 (N): CA 56.051 56.051 56.288 -0.237 RESID 79 (N): CB 38.224 38.224 38.362 -0.138 RESID 79 (N): H 8.531 8.531 8.000 0.531 RESID 80 (A): N 123.670 123.670 121.816 1.854 RESID 80 (A): HA 4.128 4.128 4.177 -0.049 RESID 80 (A): C 180.727 180.727 179.682 1.045 RESID 80 (A): CA 55.162 55.162 54.692 0.470 RESID 80 (A): CB 18.262 18.262 18.428 -0.166 RESID 80 (A): H 7.822 7.822 7.771 0.051 RESID 81 (L): N 120.065 120.065 118.964 1.101 RESID 81 (L): HA 3.992 3.992 3.999 -0.007 RESID 81 (L): C 177.550 177.550 179.432 -1.882 RESID 81 (L): CA 57.873 57.873 57.235 0.638 RESID 81 (L): CB 42.339 42.339 41.797 0.542 RESID 81 (L): H 8.526 8.526 7.309 1.217 RESID 82 (E): N 119.844 119.844 118.534 1.310 RESID 82 (E): HA 3.995 3.995 4.031 -0.036 RESID 82 (E): C 178.510 178.510 178.991 -0.481 RESID 82 (E): CA 59.671 59.671 59.112 0.559 RESID 82 (E): CB 28.804 28.804 28.817 -0.013 RESID 82 (E): H 8.429 8.429 8.687 -0.258 RESID 83 (E): N 118.585 118.585 119.798 -1.213 RESID 83 (E): HA 4.054 4.054 4.156 -0.102 RESID 83 (E): C 179.516 179.516 178.601 0.915 RESID 83 (E): CA 59.904 59.904 58.481 1.423 RESID 83 (E): CB 28.959 28.959 28.992 -0.033 RESID 83 (E): H 8.138 8.138 7.936 0.202 RESID 84 (K): N 119.135 119.135 120.113 -0.978 RESID 84 (K): HA 4.120 4.120 4.070 0.050 RESID 84 (K): CA 59.708 59.708 58.996 0.712 RESID 84 (K): H 8.690 8.690 7.917 0.773 RESID 85 (K): N 118.012 118.012 118.823 -0.811 RESID 85 (K): HA 4.457 4.457 3.956 0.501 RESID 85 (K): H 8.109 8.109 7.618 0.491 RESID 86 (K): N 119.839 119.839 118.647 1.192 RESID 86 (K): HA 3.918 3.918 3.928 -0.010 RESID 86 (K): CA 63.298 63.298 59.625 3.673 RESID 86 (K): H 8.577 8.577 7.722 0.855 RESID 87 (E): N 119.674 119.674 118.016 1.658 RESID 87 (E): HA 3.991 3.991 4.171 -0.180 RESID 87 (E): CA 59.239 59.239 58.240 0.999 RESID 87 (E): CB 29.112 29.112 29.870 -0.758 RESID 87 (E): H 8.402 8.402 7.725 0.677 RESID 88 (A): N 121.869 121.869 122.644 -0.775 RESID 88 (A): HA 4.082 4.082 3.812 0.270 RESID 88 (A): C 179.999 179.999 178.981 1.018 RESID 88 (A): CA 54.938 54.938 54.628 0.310 RESID 88 (A): CB 18.417 18.417 17.496 0.921 RESID 88 (A): H 8.043 8.043 7.713 0.330 RESID 89 (E): N 115.931 115.931 118.073 -2.142 RESID 89 (E): HA 4.004 4.004 3.901 0.103 RESID 89 (E): C 178.454 178.454 179.339 -0.885 RESID 89 (E): CA 58.394 58.394 59.353 -0.959 RESID 89 (E): CB 29.144 29.144 29.540 -0.396 RESID 89 (E): H 8.058 8.058 7.809 0.249 RESID 90 (R): N 119.607 119.607 116.616 2.991 RESID 90 (R): HA 4.183 4.183 4.213 -0.030 RESID 90 (R): C 177.870 177.870 178.564 -0.694 RESID 90 (R): CA 58.265 58.265 58.182 0.083 RESID 90 (R): CB 30.249 30.249 29.849 0.400 RESID 90 (R): H 7.791 7.791 7.806 -0.015 RESID 91 (K): N 118.638 118.638 118.924 -0.286 RESID 91 (K): HA 4.197 4.197 4.223 -0.026 RESID 91 (K): C 177.087 177.087 176.936 0.151 RESID 91 (K): CA 57.606 57.606 57.968 -0.362 RESID 91 (K): CB 32.620 32.620 32.416 0.204 RESID 91 (K): H 7.709 7.709 7.573 0.136 RESID 92 (L): N 119.640 119.640 118.335 1.305 RESID 92 (L): HA 4.329 4.329 4.468 -0.139 RESID 92 (L): C 177.464 177.464 177.019 0.445 RESID 92 (L): CA 55.618 55.618 55.248 0.370 RESID 92 (L): CB 42.355 42.355 42.414 -0.059 RESID 92 (L): H 7.766 7.766 7.434 0.332 RESID 93 (M): N 119.121 119.121 117.693 1.428 RESID 93 (M): HA 4.570 4.570 4.560 0.010 RESID 93 (M): C 176.224 176.224 176.627 -0.403 RESID 93 (M): CA 55.648 55.648 55.243 0.405 RESID 93 (M): CB 32.978 32.978 32.947 0.031 RESID 93 (M): H 7.973 7.973 7.573 0.400 RESID 94 (T): N 114.125 114.125 113.162 0.963 RESID 94 (T): HA 4.375 4.375 4.635 -0.260 RESID 94 (T): C 173.550 173.550 174.059 -0.509 RESID 94 (T): CA 61.682 61.682 60.296 1.386 RESID 94 (T): CB 70.027 70.027 71.060 -1.033 RESID 94 (T): H 8.025 8.025 7.518 0.507 N HA C CA CB H RESID 3 (S): -1.617 0.043 0.176 0.543 0.237 -0.206 RESID 4 (E): 0.766 -0.011 ----- 0.562 -1.149 0.256 RESID 5 (Y): -0.193 0.186 ----- 0.007 -0.798 0.391 RESID 6 (R): 1.089 -0.152 -0.905 3.188 1.120 0.724 RESID 7 (E): -4.179 0.044 -0.019 0.084 -0.498 -0.018 RESID 8 (M): -2.519 0.293 -0.368 0.108 -0.555 0.576 RESID 9 (L): 2.927 0.072 -1.069 1.058 0.681 0.459 RESID 10 (L): 0.416 0.126 -2.751 1.132 1.885 0.977 RESID 11 (L): -1.064 0.183 0.634 -0.161 1.122 0.734 RESID 12 (T): 0.770 -0.019 -1.951 -0.239 0.238 -0.264 RESID 13 (G): 15.210 ----- -2.832 1.253 ----- -0.943 RESID 14 (L): -0.876 -0.180 0.485 0.545 0.710 1.148 RESID 15 (D): -0.790 -0.022 -0.100 -0.066 -2.817 1.150 RESID 16 (H): -1.728 0.043 ----- -0.097 -1.237 -0.078 RESID 17 (I): -3.272 0.190 1.193 0.532 -1.606 -0.353 RESID 18 (T): -2.172 -0.339 -1.093 0.270 0.574 0.121 RESID 19 (E): -5.271 0.080 ----- 0.296 0.030 -0.205 RESID 20 (E): ----- 0.019 0.766 0.612 0.192 ----- RESID 21 (E): 0.999 0.093 0.255 0.487 0.184 0.019 RESID 22 (L): 0.596 0.037 0.627 -0.664 -0.207 0.823 RESID 23 (K): 1.816 -0.045 0.269 0.839 0.411 0.011 RESID 24 (R): -0.116 -0.028 -0.566 0.111 -0.474 -0.311 RESID 25 (F): -1.101 -0.474 0.144 0.629 0.349 0.532 RESID 26 (K): -0.994 -0.165 -1.832 1.915 1.120 0.513 RESID 27 (Y): -2.831 -0.250 0.725 0.331 -1.029 -0.114 RESID 28 (F): -1.486 0.220 2.075 -0.476 0.749 -0.426 RESID 29 (A): 3.192 -0.269 0.236 1.622 -2.081 1.232 RESID 30 (L): -3.277 -0.768 1.682 4.244 1.177 -0.243 RESID 31 (T): 10.740 0.253 0.920 0.019 -0.338 -0.901 RESID 32 (E): 1.139 -0.050 -0.537 0.252 2.030 -0.697 RESID 33 (F): -3.563 -0.072 ----- -1.159 1.559 0.827 RESID 34 (Q): ----- 0.314 -0.615 0.126 -0.596 -0.178 RESID 35 (I): -1.186 0.487 -2.077 -2.040 3.031 -0.815 RESID 36 (A): -2.940 -0.000 0.998 -0.448 -0.376 -0.059 RESID 37 (R): -0.460 -0.237 ----- 1.124 -0.436 -0.117 RESID 38 (S): -1.884 -0.178 2.464 -0.340 -1.272 0.214 RESID 39 (T): 4.195 -0.081 -0.495 0.467 0.408 -0.989 RESID 40 (L): -1.705 0.074 -0.399 -0.803 0.933 0.278 RESID 41 (D): -0.141 0.048 -0.720 -0.788 -1.055 0.358 RESID 42 (V): -2.239 -0.293 0.026 -0.080 1.392 -0.200 RESID 43 (A): 0.160 0.382 -1.027 -2.452 1.347 -0.164 RESID 44 (D): 2.482 -0.191 1.357 1.438 -8.247 -0.763 RESID 45 (R): 4.707 -0.483 -0.805 2.577 3.030 1.116 RESID 46 (T): 4.130 -0.271 3.395 -6.372 -36.567 0.607 RESID 47 (E): -2.960 -0.189 0.934 ----- -0.229 0.422 RESID 48 (L): -1.081 -0.156 -1.213 0.549 -0.052 -0.018 RESID 49 (A): -0.800 -0.209 -0.480 0.910 -0.281 0.219 RESID 50 (D): -2.748 0.074 0.812 0.846 -1.354 0.396 RESID 51 (H): -2.049 0.229 ----- -1.387 -2.140 0.200 RESID 52 (L): 2.482 -0.421 0.169 0.595 -1.480 0.706 RESID 53 (I): 0.973 -0.387 0.413 0.285 0.289 0.530 RESID 54 (Q): 1.756 -0.015 0.512 0.515 0.036 0.714 RESID 55 (S): -4.609 0.295 1.105 0.461 0.890 0.467 RESID 56 (A): -0.834 0.204 1.863 0.710 0.870 0.262 RESID 57 (G): 1.716 ----- 0.083 -0.384 ----- 0.529 RESID 58 (A): 0.328 -0.138 -1.989 2.444 0.248 0.216 RESID 59 (A): -0.684 -1.238 1.297 0.200 -0.396 -0.137 RESID 60 (S): -1.894 -0.008 -0.159 -1.402 0.284 0.013 RESID 61 (A): -2.408 -0.009 0.006 0.852 0.175 1.238 RESID 62 (V): -1.646 0.145 -0.576 1.563 -0.053 -0.325 RESID 63 (T): 2.296 0.140 0.112 1.802 -1.085 0.123 RESID 64 (K): -0.251 -0.282 0.356 1.304 2.961 1.117 RESID 65 (A): -1.529 -0.187 -0.721 0.978 0.010 0.325 RESID 66 (I): 0.727 -0.160 -0.453 4.132 1.012 0.965 RESID 67 (N): -0.834 -0.088 -0.027 0.024 0.403 -0.095 RESID 68 (I): 0.286 -0.355 -0.155 1.220 -0.663 0.454 RESID 69 (F): -1.938 0.295 1.053 0.815 -1.204 0.492 RESID 70 (Q): -0.140 0.380 2.006 1.033 -0.712 0.239 RESID 71 (K): 5.809 -0.099 1.307 1.388 -0.200 0.624 RESID 72 (L): -0.638 -0.203 -2.107 -1.061 -0.745 0.623 RESID 73 (N): -1.005 -0.218 1.064 0.871 -3.841 0.168 RESID 74 (Y): 4.124 0.437 1.954 -2.703 -2.626 1.644 RESID 75 (M): -2.000 0.287 2.578 -2.011 -1.652 -0.131 RESID 76 (H): -0.926 -0.017 ----- -0.007 -2.061 0.879 RESID 77 (I): -0.358 -0.156 -0.849 0.234 0.061 -0.211 RESID 78 (A): -1.153 0.026 0.400 0.750 0.938 -0.612 RESID 79 (N): -3.340 -0.197 0.408 -0.237 -0.138 0.531 RESID 80 (A): 1.854 -0.049 1.045 0.470 -0.166 0.051 RESID 81 (L): 1.101 -0.007 -1.882 0.638 0.542 1.217 RESID 82 (E): 1.310 -0.036 -0.481 0.559 -0.013 -0.258 RESID 83 (E): -1.213 -0.102 0.915 1.423 -0.033 0.202 RESID 84 (K): -0.978 0.050 ----- 0.712 ----- 0.773 RESID 85 (K): -0.811 0.501 ----- ----- ----- 0.491 RESID 86 (K): 1.192 -0.010 ----- 3.673 ----- 0.855 RESID 87 (E): 1.658 -0.180 ----- 0.999 -0.758 0.677 RESID 88 (A): -0.775 0.270 1.018 0.310 0.921 0.330 RESID 89 (E): -2.142 0.103 -0.885 -0.959 -0.396 0.249 RESID 90 (R): 2.991 -0.030 -0.694 0.083 0.400 -0.015 RESID 91 (K): -0.286 -0.026 0.151 -0.362 0.204 0.136 RESID 92 (L): 1.305 -0.139 0.445 0.370 -0.059 0.332 RESID 93 (M): 1.428 0.010 -0.403 0.405 0.031 0.400 RESID 94 (T): 0.963 -0.260 -0.509 1.386 -1.033 0.507 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 91 Average Difference: 0.027 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 95 Average Difference: 0.039 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 81 Average Difference: -0.093 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.439 ppm Count: 91 Average Difference: -0.403 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 4.166 ppm Count: 88 Average Difference: 0.568 +/- 4.151 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 92 Average Difference: -0.251 +/- 0.539 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 120.391 -0.623 RESID 2 (E): HA 4.020 4.020 4.101 -0.081 RESID 2 (E): C 178.535 178.535 177.541 0.994 RESID 2 (E): CA 60.749 60.749 59.216 1.533 RESID 2 (E): CB 29.107 29.107 29.391 -0.284 RESID 2 (E): H 8.426 8.426 8.873 -0.447 RESID 3 (S): N 113.553 113.553 114.847 -1.294 RESID 3 (S): HA 4.235 4.235 4.192 0.043 RESID 3 (S): C 176.578 176.578 176.437 0.141 RESID 3 (S): CA 61.448 61.448 61.003 0.445 RESID 3 (S): CB 62.746 62.746 62.122 0.624 RESID 3 (S): H 8.151 8.151 8.436 -0.285 RESID 4 (E): N 122.599 122.599 122.238 0.361 RESID 4 (E): HA 4.077 4.077 4.115 -0.038 RESID 4 (E): CA 59.416 59.416 58.809 0.606 RESID 4 (E): CB 28.261 28.261 29.512 -1.251 RESID 4 (E): H 8.051 8.051 7.710 0.341 RESID 5 (Y): N 119.991 119.991 120.479 -0.488 RESID 5 (Y): HA 4.472 4.472 4.190 0.282 RESID 5 (Y): CA 60.913 60.913 61.202 -0.289 RESID 5 (Y): CB 37.953 37.953 38.417 -0.465 RESID 5 (Y): H 8.339 8.339 7.472 0.867 RESID 6 (R): N 120.010 120.010 118.021 1.989 RESID 6 (R): HA 3.759 3.759 3.757 0.002 RESID 6 (R): C 177.365 177.365 177.962 -0.597 RESID 6 (R): CA 60.661 60.661 59.188 1.473 RESID 6 (R): CB 30.338 30.338 29.600 0.738 RESID 6 (R): H 8.202 8.202 7.781 0.421 RESID 7 (E): N 116.287 116.287 121.075 -4.788 RESID 7 (E): HA 4.050 4.050 3.959 0.091 RESID 7 (E): C 178.544 178.544 178.603 -0.059 RESID 7 (E): CA 59.414 59.414 59.263 0.151 RESID 7 (E): CB 29.023 29.023 29.606 -0.583 RESID 7 (E): H 8.165 8.165 8.114 0.051 RESID 8 (M): N 116.181 116.181 118.922 -2.741 RESID 8 (M): HA 4.411 4.411 4.174 0.237 RESID 8 (M): C 177.616 177.616 178.106 -0.490 RESID 8 (M): CA 59.067 59.067 57.713 1.354 RESID 8 (M): CB 32.089 32.089 32.262 -0.173 RESID 8 (M): H 8.168 8.168 7.851 0.317 RESID 9 (L): N 122.056 122.056 119.970 2.086 RESID 9 (L): HA 3.981 3.981 3.953 0.028 RESID 9 (L): C 177.211 177.211 178.821 -1.610 RESID 9 (L): CA 58.501 58.501 57.577 0.924 RESID 9 (L): CB 42.298 42.298 41.374 0.924 RESID 9 (L): H 7.883 7.883 7.380 0.503 RESID 10 (L): N 117.952 117.952 118.978 -1.026 RESID 10 (L): HA 3.954 3.954 3.793 0.161 RESID 10 (L): C 176.132 176.132 178.811 -2.679 RESID 10 (L): CA 58.392 58.392 57.764 0.628 RESID 10 (L): CB 43.732 43.732 41.763 1.969 RESID 10 (L): H 8.011 8.011 7.802 0.209 RESID 11 (L): N 116.301 116.301 117.302 -1.001 RESID 11 (L): HA 4.150 4.150 3.980 0.170 RESID 11 (L): C 179.384 179.384 178.481 0.903 RESID 11 (L): CA 57.940 57.940 58.089 -0.149 RESID 11 (L): CB 41.667 41.667 40.672 0.995 RESID 11 (L): H 8.916 8.916 8.160 0.756 RESID 12 (T): N 112.429 112.429 110.585 1.844 RESID 12 (T): HA 4.148 4.148 3.888 0.260 RESID 12 (T): C 174.055 174.055 175.121 -1.066 RESID 12 (T): CA 65.127 65.127 64.258 0.869 RESID 12 (T): CB 68.421 68.421 67.933 0.488 RESID 12 (T): H 7.753 7.753 7.696 0.057 RESID 13 (G): N 124.320 124.320 108.905 15.415 RESID 13 (G): C 173.259 173.259 176.083 -2.824 RESID 13 (G): CA 46.434 46.434 44.796 1.638 RESID 13 (G): H 7.019 7.019 7.834 -0.815 RESID 14 (L): N 121.922 121.922 122.920 -0.998 RESID 14 (L): HA 3.916 3.916 4.089 -0.173 RESID 14 (L): C 178.842 178.842 178.422 0.420 RESID 14 (L): CA 58.050 58.050 57.571 0.479 RESID 14 (L): CB 41.826 41.826 41.206 0.619 RESID 14 (L): H 8.941 8.941 7.526 1.415 RESID 15 (D): N 115.417 115.417 115.785 -0.368 RESID 15 (D): HA 4.499 4.499 4.606 -0.107 RESID 15 (D): C 175.905 175.905 176.324 -0.419 RESID 15 (D): CA 54.805 54.805 55.013 -0.207 RESID 15 (D): CB 37.826 37.826 40.817 -2.991 RESID 15 (D): H 9.012 9.012 7.900 1.112 RESID 16 (H): N 114.840 114.840 116.473 -1.633 RESID 16 (H): HA 4.734 4.734 4.679 0.055 RESID 16 (H): CA 55.572 55.572 55.831 -0.260 RESID 16 (H): CB 29.222 29.222 30.825 -1.603 RESID 16 (H): H 7.807 7.807 7.758 0.049 RESID 17 (I): N 111.347 111.347 115.340 -3.993 RESID 17 (I): HA 4.961 4.961 4.742 0.219 RESID 17 (I): C 176.154 176.154 175.521 0.633 RESID 17 (I): CA 59.512 59.512 59.115 0.397 RESID 17 (I): CB 39.674 39.674 40.551 -0.877 RESID 17 (I): H 7.041 7.041 7.375 -0.334 RESID 18 (T): N 114.804 114.804 113.308 1.496 RESID 18 (T): HA 4.384 4.384 4.383 0.001 RESID 18 (T): C 174.991 174.991 175.717 -0.726 RESID 18 (T): CA 61.063 61.063 61.379 -0.316 RESID 18 (T): CB 71.227 71.227 70.076 1.151 RESID 18 (T): H 8.672 8.672 8.482 0.190 RESID 19 (E): N 119.385 119.385 120.803 -1.418 RESID 19 (E): HA 4.032 4.032 4.000 0.031 RESID 19 (E): CA 59.872 59.872 59.818 0.054 RESID 19 (E): CB 28.951 28.951 29.444 -0.493 RESID 19 (E): H 8.886 8.886 8.826 0.060 RESID 20 (E): HA 4.090 4.090 4.081 0.009 RESID 20 (E): C 179.664 179.664 178.930 0.734 RESID 20 (E): CA 59.595 59.595 59.030 0.565 RESID 20 (E): CB 29.043 29.043 29.006 0.037 RESID 21 (E): N 120.346 120.346 119.076 1.270 RESID 21 (E): HA 4.270 4.270 4.205 0.065 RESID 21 (E): C 179.079 179.079 178.908 0.171 RESID 21 (E): CA 58.518 58.518 57.825 0.693 RESID 21 (E): CB 29.885 29.885 29.290 0.595 RESID 21 (E): H 7.611 7.611 7.698 -0.087 RESID 22 (L): N 122.508 122.508 121.789 0.719 RESID 22 (L): HA 4.132 4.132 4.206 -0.074 RESID 22 (L): C 178.698 178.698 178.386 0.312 RESID 22 (L): CA 57.861 57.861 58.171 -0.310 RESID 22 (L): CB 41.720 41.720 41.897 -0.177 RESID 22 (L): H 9.016 9.016 7.998 1.018 RESID 23 (K): N 119.162 119.162 117.770 1.392 RESID 23 (K): HA 3.986 3.986 4.139 -0.153 RESID 23 (K): C 179.624 179.624 179.044 0.580 RESID 23 (K): CA 60.691 60.691 59.555 1.136 RESID 23 (K): CB 32.394 32.394 32.112 0.282 RESID 23 (K): H 7.777 7.777 7.625 0.152 RESID 24 (R): N 119.502 119.502 120.865 -1.363 RESID 24 (R): HA 4.201 4.201 4.177 0.024 RESID 24 (R): C 178.260 178.260 178.594 -0.334 RESID 24 (R): CA 59.232 59.232 59.478 -0.246 RESID 24 (R): CB 29.794 29.794 30.269 -0.475 RESID 24 (R): H 7.397 7.397 7.508 -0.111 RESID 25 (F): N 120.567 120.567 120.304 0.263 RESID 25 (F): HA 3.868 3.868 4.305 -0.437 RESID 25 (F): C 177.302 177.302 177.191 0.111 RESID 25 (F): CA 62.181 62.181 61.424 0.757 RESID 25 (F): CB 39.543 39.543 39.097 0.446 RESID 25 (F): H 8.798 8.798 8.324 0.474 RESID 26 (K): N 117.901 117.901 118.876 -0.975 RESID 26 (K): HA 3.674 3.674 3.598 0.076 RESID 26 (K): C 177.118 177.118 178.986 -1.868 RESID 26 (K): CA 60.962 60.962 59.659 1.303 RESID 26 (K): CB 33.039 33.039 32.273 0.766 RESID 26 (K): H 8.841 8.841 7.760 1.081 RESID 27 (Y): N 118.480 118.480 120.906 -2.426 RESID 27 (Y): HA 4.156 4.156 4.247 -0.091 RESID 27 (Y): C 178.460 178.460 176.955 1.505 RESID 27 (Y): CA 61.457 61.457 60.975 0.482 RESID 27 (Y): CB 37.747 37.747 38.709 -0.962 RESID 27 (Y): H 7.645 7.645 8.083 -0.438 RESID 28 (F): N 117.525 117.525 119.061 -1.536 RESID 28 (F): HA 4.246 4.246 4.077 0.169 RESID 28 (F): C 178.827 178.827 176.289 2.538 RESID 28 (F): CA 60.802 60.802 60.525 0.277 RESID 28 (F): CB 40.077 40.077 39.686 0.391 RESID 28 (F): H 7.741 7.741 7.840 -0.099 RESID 29 (A): N 123.372 123.372 120.418 2.954 RESID 29 (A): HA 3.973 3.973 4.196 -0.223 RESID 29 (A): C 178.340 178.340 178.250 0.090 RESID 29 (A): CA 55.322 55.322 53.822 1.500 RESID 29 (A): CB 17.204 17.204 19.173 -1.969 RESID 29 (A): H 8.840 8.840 7.969 0.871 RESID 30 (L): N 117.039 117.039 120.048 -3.009 RESID 30 (L): HA 4.039 4.039 4.809 -0.770 RESID 30 (L): C 178.373 178.373 176.982 1.391 RESID 30 (L): CA 58.344 58.344 53.714 4.630 RESID 30 (L): CB 41.927 41.927 39.350 2.576 RESID 30 (L): H 7.443 7.443 7.794 -0.351 RESID 31 (T): N 125.874 125.874 114.598 11.276 RESID 31 (T): HA 4.228 4.228 4.061 0.167 RESID 31 (T): C 176.282 176.282 175.520 0.762 RESID 31 (T): CA 63.328 63.328 63.527 -0.199 RESID 31 (T): CB 69.170 69.170 69.493 -0.323 RESID 31 (T): H 7.014 7.014 7.901 -0.887 RESID 32 (E): N 120.558 120.558 119.932 0.626 RESID 32 (E): HA 4.152 4.152 4.151 0.001 RESID 32 (E): C 175.968 175.968 176.966 -0.998 RESID 32 (E): CA 57.781 57.781 57.390 0.391 RESID 32 (E): CB 31.061 31.061 29.177 1.884 RESID 32 (E): H 7.808 7.808 8.450 -0.642 RESID 33 (F): N 114.045 114.045 118.777 -4.732 RESID 33 (F): HA 4.470 4.470 4.475 -0.005 RESID 33 (F): CA 57.498 57.498 58.466 -0.968 RESID 33 (F): CB 40.543 40.543 39.019 1.524 RESID 33 (F): H 8.390 8.390 7.398 0.992 RESID 34 (Q): HA 4.270 4.270 3.949 0.321 RESID 34 (Q): C 174.516 174.516 175.309 -0.793 RESID 34 (Q): CA 56.154 56.154 55.878 0.276 RESID 34 (Q): CB 26.321 26.321 26.505 -0.184 RESID 34 (Q): H 7.968 7.968 8.032 -0.064 RESID 35 (I): N 119.653 119.653 120.729 -1.076 RESID 35 (I): HA 4.371 4.371 3.846 0.525 RESID 35 (I): C 173.592 173.592 175.433 -1.841 RESID 35 (I): CA 59.410 59.410 61.973 -2.563 RESID 35 (I): CB 41.757 41.757 38.989 2.768 RESID 35 (I): H 7.455 7.455 8.148 -0.693 RESID 36 (A): N 126.668 126.668 127.745 -1.077 RESID 36 (A): HA 4.268 4.268 4.592 -0.324 RESID 36 (A): C 178.784 178.784 178.052 0.732 RESID 36 (A): CA 52.182 52.182 51.155 1.027 RESID 36 (A): CB 19.265 19.265 20.015 -0.750 RESID 36 (A): H 8.238 8.238 8.322 -0.084 RESID 37 (R): N 123.068 123.068 124.557 -1.489 RESID 37 (R): HA 3.816 3.816 4.052 -0.236 RESID 37 (R): CA 59.838 59.838 58.486 1.353 RESID 37 (R): CB 29.932 29.932 29.935 -0.003 RESID 37 (R): H 8.820 8.820 8.955 -0.135 RESID 38 (S): N 112.348 112.348 115.634 -3.286 RESID 38 (S): HA 4.178 4.178 4.295 -0.117 RESID 38 (S): C 178.315 178.315 176.123 2.192 RESID 38 (S): CA 60.772 60.772 61.269 -0.497 RESID 38 (S): CB 62.061 62.061 62.460 -0.399 RESID 38 (S): H 8.517 8.517 8.518 -0.001 RESID 39 (T): N 117.311 117.311 114.088 3.223 RESID 39 (T): HA 4.025 4.025 4.236 -0.211 RESID 39 (T): C 175.203 175.203 175.836 -0.633 RESID 39 (T): CA 64.904 64.904 63.677 1.227 RESID 39 (T): CB 68.726 68.726 68.797 -0.071 RESID 39 (T): H 7.231 7.231 7.705 -0.474 RESID 40 (L): N 118.713 118.713 122.159 -3.446 RESID 40 (L): HA 4.031 4.031 3.974 0.057 RESID 40 (L): C 177.743 177.743 177.750 -0.007 RESID 40 (L): CA 56.063 56.063 57.529 -1.466 RESID 40 (L): CB 42.294 42.294 41.829 0.465 RESID 40 (L): H 7.552 7.552 7.662 -0.110 RESID 41 (D): N 119.468 119.468 118.844 0.624 RESID 41 (D): HA 4.497 4.497 4.448 0.049 RESID 41 (D): C 177.111 177.111 177.448 -0.337 RESID 41 (D): CA 56.594 56.594 56.883 -0.289 RESID 41 (D): CB 39.954 39.954 41.406 -1.452 RESID 41 (D): H 8.153 8.153 7.851 0.302 RESID 42 (V): N 111.960 111.960 111.844 0.116 RESID 42 (V): HA 4.328 4.328 4.720 -0.392 RESID 42 (V): C 175.994 175.994 175.945 0.049 RESID 42 (V): CA 60.742 60.742 60.415 0.327 RESID 42 (V): CB 32.741 32.741 32.068 0.673 RESID 42 (V): H 7.293 7.293 7.632 -0.339 RESID 43 (A): N 124.575 124.575 124.996 -0.421 RESID 43 (A): HA 4.326 4.326 3.956 0.370 RESID 43 (A): C 177.972 177.972 178.835 -0.863 RESID 43 (A): CA 53.078 53.078 55.792 -2.714 RESID 43 (A): CB 19.451 19.451 18.501 0.950 RESID 43 (A): H 7.626 7.626 8.069 -0.443 RESID 44 (D): N 119.810 119.810 117.263 2.547 RESID 44 (D): HA 4.060 4.060 4.288 -0.228 RESID 44 (D): C 179.346 179.346 177.659 1.687 RESID 44 (D): CA 58.324 58.324 56.728 1.596 RESID 44 (D): CB 31.932 31.932 40.128 -8.196 RESID 44 (D): H 8.002 8.002 8.800 -0.798 RESID 45 (R): N 123.564 123.564 117.975 5.589 RESID 45 (R): HA 3.769 3.769 4.303 -0.534 RESID 45 (R): C 177.492 177.492 178.231 -0.739 RESID 45 (R): CA 60.809 60.809 57.820 2.989 RESID 45 (R): CB 33.014 33.014 30.519 2.495 RESID 45 (R): H 8.611 8.611 7.598 1.013 RESID 46 (T): N 118.315 118.315 111.514 6.801 RESID 46 (T): HA 4.051 4.051 4.361 -0.310 RESID 46 (T): C 179.947 179.947 175.951 3.996 RESID 46 (T): CA 59.605 59.605 64.406 -4.801 RESID 46 (T): CB 32.375 32.375 69.650 -37.275 RESID 46 (T): H 8.182 8.182 7.672 0.510 RESID 47 (E): N 118.691 118.691 122.456 -3.765 RESID 47 (E): HA 4.022 4.022 4.332 -0.310 RESID 47 (E): C 179.758 179.758 179.280 0.478 RESID 47 (E): CB 29.199 29.199 29.333 -0.134 RESID 47 (E): H 8.117 8.117 7.681 0.436 RESID 48 (L): N 120.020 120.020 120.679 -0.659 RESID 48 (L): HA 3.759 3.759 3.926 -0.167 RESID 48 (L): C 177.474 177.474 178.944 -1.470 RESID 48 (L): CA 58.574 58.574 58.355 0.219 RESID 48 (L): CB 41.602 41.602 41.604 -0.002 RESID 48 (L): H 8.355 8.355 8.435 -0.080 RESID 49 (A): N 120.164 120.164 121.217 -1.053 RESID 49 (A): HA 3.689 3.689 3.832 -0.143 RESID 49 (A): C 178.552 178.552 179.050 -0.498 RESID 49 (A): CA 56.129 56.129 55.438 0.691 RESID 49 (A): CB 17.636 17.636 17.798 -0.162 RESID 49 (A): H 8.224 8.224 8.101 0.123 RESID 50 (D): N 115.824 115.824 118.144 -2.320 RESID 50 (D): HA 4.418 4.418 4.333 0.085 RESID 50 (D): C 179.108 179.108 178.432 0.676 RESID 50 (D): CA 57.921 57.921 57.200 0.721 RESID 50 (D): CB 39.763 39.763 40.950 -1.187 RESID 50 (D): H 8.041 8.041 7.660 0.381 RESID 51 (H): N 117.866 117.866 118.592 -0.726 RESID 51 (H): HA 4.465 4.465 4.331 0.134 RESID 51 (H): CA 58.490 58.490 59.724 -1.234 RESID 51 (H): CB 28.065 28.065 30.460 -2.395 RESID 51 (H): H 8.541 8.541 8.018 0.523 RESID 52 (L): N 120.279 120.279 118.171 2.108 RESID 52 (L): HA 3.626 3.626 3.986 -0.360 RESID 52 (L): C 178.488 178.488 179.323 -0.835 RESID 52 (L): CA 58.380 58.380 57.871 0.509 RESID 52 (L): CB 39.431 39.431 41.231 -1.800 RESID 52 (L): H 8.529 8.529 8.257 0.272 RESID 53 (I): N 119.478 119.478 119.226 0.252 RESID 53 (I): HA 3.439 3.439 3.885 -0.446 RESID 53 (I): C 178.798 178.798 178.183 0.615 RESID 53 (I): CA 64.985 64.985 62.513 2.472 RESID 53 (I): CB 37.653 37.653 36.494 1.159 RESID 53 (I): H 8.069 8.069 7.657 0.412 RESID 54 (Q): N 119.904 119.904 116.642 3.262 RESID 54 (Q): HA 4.020 4.020 3.996 0.024 RESID 54 (Q): C 177.668 177.668 177.540 0.128 RESID 54 (Q): CA 58.660 58.660 57.841 0.819 RESID 54 (Q): CB 28.489 28.489 28.149 0.340 RESID 54 (Q): H 8.382 8.382 7.792 0.590 RESID 55 (S): N 110.647 110.647 114.492 -3.845 RESID 55 (S): HA 4.353 4.353 4.254 0.099 RESID 55 (S): C 175.910 175.910 174.988 0.922 RESID 55 (S): CA 61.019 61.019 60.538 0.481 RESID 55 (S): CB 63.997 63.997 63.324 0.673 RESID 55 (S): H 7.623 7.623 7.674 -0.051 RESID 56 (A): N 118.590 118.590 119.844 -1.254 RESID 56 (A): HA 4.725 4.725 4.495 0.230 RESID 56 (A): C 178.537 178.537 176.724 1.813 RESID 56 (A): CA 52.712 52.712 52.333 0.379 RESID 56 (A): CB 21.762 21.762 21.151 0.611 RESID 56 (A): H 7.908 7.908 7.613 0.295 RESID 57 (G): N 109.060 109.060 105.676 3.384 RESID 57 (G): C 174.410 174.410 173.445 0.965 RESID 57 (G): CA 44.231 44.231 44.857 -0.626 RESID 57 (G): H 7.996 7.996 7.693 0.303 RESID 58 (A): N 123.460 123.460 123.126 0.334 RESID 58 (A): HA 4.006 4.006 4.133 -0.127 RESID 58 (A): C 177.285 177.285 179.359 -2.074 RESID 58 (A): CA 57.081 57.081 55.171 1.910 RESID 58 (A): CB 19.206 19.206 19.032 0.174 RESID 58 (A): H 8.710 8.710 8.437 0.273 RESID 59 (A): N 118.918 118.918 120.966 -2.048 RESID 59 (A): HA 2.947 2.947 4.177 -1.230 RESID 59 (A): C 181.017 181.017 179.484 1.533 RESID 59 (A): CA 55.393 55.393 54.810 0.583 RESID 59 (A): CB 18.030 18.030 18.060 -0.030 RESID 59 (A): H 8.272 8.272 8.608 -0.336 RESID 60 (S): N 112.905 112.905 114.655 -1.750 RESID 60 (S): HA 4.130 4.130 4.278 -0.148 RESID 60 (S): C 176.246 176.246 176.630 -0.384 RESID 60 (S): CA 60.601 60.601 61.353 -0.752 RESID 60 (S): CB 62.796 62.796 62.390 0.406 RESID 60 (S): H 8.218 8.218 8.181 0.037 RESID 61 (A): N 121.207 121.207 124.499 -3.292 RESID 61 (A): HA 4.156 4.156 4.069 0.087 RESID 61 (A): C 179.639 179.639 179.629 0.010 RESID 61 (A): CA 55.655 55.655 54.837 0.818 RESID 61 (A): CB 18.550 18.550 18.382 0.168 RESID 61 (A): H 8.583 8.583 7.437 1.146 RESID 62 (V): N 116.024 116.024 116.842 -0.818 RESID 62 (V): HA 3.673 3.673 3.601 0.072 RESID 62 (V): C 177.567 177.567 178.158 -0.591 RESID 62 (V): CA 67.903 67.903 66.725 1.178 RESID 62 (V): CB 31.553 31.553 31.216 0.337 RESID 62 (V): H 7.517 7.517 7.685 -0.168 RESID 63 (T): N 117.797 117.797 115.860 1.937 RESID 63 (T): HA 4.318 4.318 4.181 0.137 RESID 63 (T): C 176.800 176.800 176.692 0.108 RESID 63 (T): CA 68.590 68.590 66.296 2.294 RESID 63 (T): CB 67.818 67.818 68.883 -1.065 RESID 63 (T): H 8.007 8.007 7.566 0.441 RESID 64 (K): N 121.300 121.300 121.746 -0.446 RESID 64 (K): HA 3.897 3.897 4.506 -0.609 RESID 64 (K): C 178.721 178.721 178.402 0.319 RESID 64 (K): CA 59.942 59.942 58.949 0.993 RESID 64 (K): CB 34.238 34.238 31.814 2.424 RESID 64 (K): H 8.771 8.771 7.992 0.779 RESID 65 (A): N 121.115 121.115 122.647 -1.532 RESID 65 (A): HA 4.052 4.052 4.247 -0.195 RESID 65 (A): C 178.759 178.759 179.592 -0.833 RESID 65 (A): CA 56.050 56.050 55.047 1.003 RESID 65 (A): CB 18.244 18.244 18.220 0.024 RESID 65 (A): H 8.598 8.598 8.298 0.300 RESID 66 (I): N 118.735 118.735 117.157 1.578 RESID 66 (I): HA 3.649 3.649 3.849 -0.200 RESID 66 (I): C 177.252 177.252 177.896 -0.644 RESID 66 (I): CA 67.959 67.959 63.612 4.347 RESID 66 (I): CB 38.049 38.049 37.170 0.878 RESID 66 (I): H 8.657 8.657 7.678 0.979 RESID 67 (N): N 117.463 117.463 119.071 -1.608 RESID 67 (N): HA 4.407 4.407 4.692 -0.285 RESID 67 (N): C 178.095 178.095 178.049 0.046 RESID 67 (N): CA 56.569 56.569 56.718 -0.149 RESID 67 (N): CB 38.381 38.381 38.347 0.034 RESID 67 (N): H 7.525 7.525 7.648 -0.123 RESID 68 (I): N 120.886 120.886 120.734 0.152 RESID 68 (I): HA 3.246 3.246 3.772 -0.526 RESID 68 (I): C 177.540 177.540 177.441 0.099 RESID 68 (I): CA 66.216 66.216 65.244 0.972 RESID 68 (I): CB 37.416 37.416 38.311 -0.895 RESID 68 (I): H 8.170 8.170 7.923 0.247 RESID 69 (F): N 117.836 117.836 119.254 -1.418 RESID 69 (F): HA 4.398 4.398 4.271 0.127 RESID 69 (F): C 178.279 178.279 176.917 1.362 RESID 69 (F): CA 62.837 62.837 60.949 1.888 RESID 69 (F): CB 37.994 37.994 39.736 -1.742 RESID 69 (F): H 8.963 8.963 8.186 0.777 RESID 70 (Q): N 118.145 118.145 119.201 -1.056 RESID 70 (Q): HA 4.142 4.142 3.774 0.368 RESID 70 (Q): C 180.057 180.057 177.700 2.357 RESID 70 (Q): CA 59.786 59.786 58.439 1.347 RESID 70 (Q): CB 27.673 27.673 28.202 -0.529 RESID 70 (Q): H 8.480 8.480 8.132 0.348 RESID 71 (K): N 123.368 123.368 118.609 4.759 RESID 71 (K): HA 3.925 3.925 4.034 -0.109 RESID 71 (K): C 178.755 178.755 176.986 1.769 RESID 71 (K): CA 59.502 59.502 58.331 1.171 RESID 71 (K): CB 32.028 32.028 32.168 -0.140 RESID 71 (K): H 8.099 8.099 7.520 0.579 RESID 72 (L): N 117.830 117.830 116.092 1.738 RESID 72 (L): HA 3.992 3.992 4.128 -0.136 RESID 72 (L): C 175.462 175.462 177.319 -1.857 RESID 72 (L): CA 55.069 55.069 55.840 -0.771 RESID 72 (L): CB 42.155 42.155 42.292 -0.137 RESID 72 (L): H 7.866 7.866 7.276 0.590 RESID 73 (N): N 113.996 113.996 113.232 0.764 RESID 73 (N): HA 4.339 4.339 4.522 -0.183 RESID 73 (N): C 175.753 175.753 174.658 1.095 RESID 73 (N): CA 54.474 54.474 53.523 0.951 RESID 73 (N): CB 37.479 37.479 41.600 -4.121 RESID 73 (N): H 8.026 8.026 7.474 0.552 RESID 74 (Y): N 122.244 122.244 119.146 3.098 RESID 74 (Y): HA 5.277 5.277 4.890 0.387 RESID 74 (Y): C 177.548 177.548 175.184 2.364 RESID 74 (Y): CA 54.059 54.059 56.682 -2.623 RESID 74 (Y): CB 35.376 35.376 38.109 -2.733 RESID 74 (Y): H 8.613 8.613 7.218 1.395 RESID 75 (M): N 117.619 117.619 120.501 -2.882 RESID 75 (M): HA 4.275 4.275 4.029 0.246 RESID 75 (M): C 178.716 178.716 176.321 2.395 RESID 75 (M): CA 57.231 57.231 59.449 -2.218 RESID 75 (M): CB 30.304 30.304 32.161 -1.857 RESID 75 (M): H 7.722 7.722 7.940 -0.218 RESID 76 (H): N 117.559 117.559 118.905 -1.346 RESID 76 (H): HA 4.467 4.467 4.485 -0.018 RESID 76 (H): CA 58.997 58.997 59.241 -0.244 RESID 76 (H): CB 27.437 27.437 29.902 -2.465 RESID 76 (H): H 8.865 8.865 8.192 0.673 RESID 77 (I): N 119.750 119.750 120.029 -0.279 RESID 77 (I): HA 3.584 3.584 3.695 -0.111 RESID 77 (I): C 177.168 177.168 177.613 -0.445 RESID 77 (I): CA 64.204 64.204 64.393 -0.189 RESID 77 (I): CB 37.800 37.800 37.985 -0.185 RESID 77 (I): H 7.356 7.356 7.754 -0.398 RESID 78 (A): N 120.662 120.662 121.008 -0.346 RESID 78 (A): HA 3.930 3.930 3.923 0.007 RESID 78 (A): C 178.936 178.936 178.790 0.146 RESID 78 (A): CA 56.421 56.421 55.433 0.988 RESID 78 (A): CB 18.987 18.987 18.266 0.721 RESID 78 (A): H 8.054 8.054 8.452 -0.398 RESID 79 (N): N 114.176 114.176 117.023 -2.847 RESID 79 (N): HA 4.444 4.444 4.482 -0.038 RESID 79 (N): C 177.625 177.625 176.531 1.094 RESID 79 (N): CA 56.051 56.051 55.935 0.116 RESID 79 (N): CB 38.224 38.224 37.727 0.497 RESID 79 (N): H 8.531 8.531 7.820 0.711 RESID 80 (A): N 123.670 123.670 120.957 2.713 RESID 80 (A): HA 4.128 4.128 4.161 -0.033 RESID 80 (A): C 180.727 180.727 180.110 0.617 RESID 80 (A): CA 55.162 55.162 54.356 0.806 RESID 80 (A): CB 18.262 18.262 18.747 -0.485 RESID 80 (A): H 7.822 7.822 7.351 0.471 RESID 81 (L): N 120.065 120.065 119.986 0.079 RESID 81 (L): HA 3.992 3.992 3.890 0.102 RESID 81 (L): C 177.550 177.550 178.917 -1.367 RESID 81 (L): CA 57.873 57.873 57.925 -0.052 RESID 81 (L): CB 42.339 42.339 41.375 0.964 RESID 81 (L): H 8.526 8.526 7.574 0.952 RESID 82 (E): N 119.844 119.844 119.665 0.179 RESID 82 (E): HA 3.995 3.995 3.890 0.105 RESID 82 (E): C 178.510 178.510 178.487 0.023 RESID 82 (E): CA 59.671 59.671 59.253 0.418 RESID 82 (E): CB 28.804 28.804 28.909 -0.105 RESID 82 (E): H 8.429 8.429 8.291 0.138 RESID 83 (E): N 118.585 118.585 119.890 -1.305 RESID 83 (E): HA 4.054 4.054 4.036 0.018 RESID 83 (E): C 179.516 179.516 179.025 0.491 RESID 83 (E): CA 59.904 59.904 58.813 1.091 RESID 83 (E): CB 28.959 28.959 28.915 0.044 RESID 83 (E): H 8.138 8.138 8.023 0.115 RESID 84 (K): N 119.135 119.135 120.024 -0.889 RESID 84 (K): HA 4.120 4.120 4.079 0.041 RESID 84 (K): CA 59.708 59.708 58.727 0.981 RESID 84 (K): H 8.690 8.690 8.119 0.571 RESID 85 (K): N 118.012 118.012 119.226 -1.214 RESID 85 (K): HA 4.457 4.457 4.100 0.357 RESID 85 (K): H 8.109 8.109 8.025 0.084 RESID 86 (K): N 119.839 119.839 117.239 2.600 RESID 86 (K): HA 3.918 3.918 4.205 -0.287 RESID 86 (K): CA 63.298 63.298 58.872 4.426 RESID 86 (K): H 8.577 8.577 7.623 0.954 RESID 87 (E): N 119.674 119.674 119.169 0.505 RESID 87 (E): HA 3.991 3.991 4.071 -0.080 RESID 87 (E): CA 59.239 59.239 58.608 0.631 RESID 87 (E): CB 29.112 29.112 29.488 -0.376 RESID 87 (E): H 8.402 8.402 7.478 0.924 RESID 88 (A): N 121.869 121.869 121.798 0.071 RESID 88 (A): HA 4.082 4.082 3.737 0.345 RESID 88 (A): C 179.999 179.999 179.006 0.993 RESID 88 (A): CA 54.938 54.938 54.856 0.082 RESID 88 (A): CB 18.417 18.417 17.567 0.850 RESID 88 (A): H 8.043 8.043 8.026 0.017 RESID 89 (E): N 115.931 115.931 117.739 -1.808 RESID 89 (E): HA 4.004 4.004 3.883 0.121 RESID 89 (E): C 178.454 178.454 179.556 -1.102 RESID 89 (E): CA 58.394 58.394 59.377 -0.983 RESID 89 (E): CB 29.144 29.144 29.182 -0.038 RESID 89 (E): H 8.058 8.058 8.013 0.045 RESID 90 (R): N 119.607 119.607 117.558 2.049 RESID 90 (R): HA 4.183 4.183 4.217 -0.034 RESID 90 (R): C 177.870 177.870 177.619 0.251 RESID 90 (R): CA 58.265 58.265 58.348 -0.083 RESID 90 (R): CB 30.249 30.249 29.830 0.419 RESID 90 (R): H 7.791 7.791 7.696 0.095 RESID 91 (K): N 118.638 118.638 118.158 0.480 RESID 91 (K): HA 4.197 4.197 4.199 -0.002 RESID 91 (K): C 177.087 177.087 176.751 0.336 RESID 91 (K): CA 57.606 57.606 58.125 -0.519 RESID 91 (K): CB 32.620 32.620 32.314 0.306 RESID 91 (K): H 7.709 7.709 7.246 0.463 RESID 92 (L): N 119.640 119.640 117.373 2.267 RESID 92 (L): HA 4.329 4.329 4.432 -0.103 RESID 92 (L): C 177.464 177.464 177.394 0.070 RESID 92 (L): CA 55.618 55.618 54.980 0.638 RESID 92 (L): CB 42.355 42.355 42.673 -0.318 RESID 92 (L): H 7.766 7.766 7.547 0.219 RESID 93 (M): N 119.121 119.121 119.077 0.044 RESID 93 (M): HA 4.570 4.570 4.463 0.107 RESID 93 (M): C 176.224 176.224 176.650 -0.426 RESID 93 (M): CA 55.648 55.648 57.125 -1.477 RESID 93 (M): CB 32.978 32.978 33.768 -0.790 RESID 93 (M): H 7.973 7.973 7.797 0.176 RESID 94 (T): N 114.125 114.125 113.548 0.577 RESID 94 (T): HA 4.375 4.375 4.547 -0.172 RESID 94 (T): C 173.550 173.550 174.142 -0.592 RESID 94 (T): CA 61.682 61.682 61.185 0.497 RESID 94 (T): CB 70.027 70.027 70.683 -0.656 RESID 94 (T): H 8.025 8.025 7.558 0.467 N HA C CA CB H RESID 3 (S): -1.294 0.043 0.141 0.445 0.624 -0.285 RESID 4 (E): 0.361 -0.038 ----- 0.606 -1.251 0.341 RESID 5 (Y): -0.488 0.282 ----- -0.289 -0.465 0.867 RESID 6 (R): 1.989 0.002 -0.597 1.473 0.738 0.421 RESID 7 (E): -4.788 0.091 -0.059 0.151 -0.583 0.051 RESID 8 (M): -2.741 0.237 -0.490 1.354 -0.173 0.317 RESID 9 (L): 2.086 0.028 -1.610 0.924 0.924 0.503 RESID 10 (L): -1.026 0.161 -2.679 0.628 1.969 0.209 RESID 11 (L): -1.001 0.170 0.903 -0.149 0.995 0.756 RESID 12 (T): 1.844 0.260 -1.066 0.869 0.488 0.057 RESID 13 (G): 15.415 ----- -2.824 1.638 ----- -0.815 RESID 14 (L): -0.998 -0.173 0.420 0.479 0.619 1.415 RESID 15 (D): -0.368 -0.107 -0.419 -0.207 -2.991 1.112 RESID 16 (H): -1.633 0.055 ----- -0.260 -1.603 0.049 RESID 17 (I): -3.993 0.219 0.633 0.397 -0.877 -0.334 RESID 18 (T): 1.496 0.001 -0.726 -0.316 1.151 0.190 RESID 19 (E): -1.418 0.031 ----- 0.054 -0.493 0.060 RESID 20 (E): ----- 0.009 0.734 0.565 0.037 ----- RESID 21 (E): 1.270 0.065 0.171 0.693 0.595 -0.087 RESID 22 (L): 0.719 -0.074 0.312 -0.310 -0.177 1.018 RESID 23 (K): 1.392 -0.153 0.580 1.136 0.282 0.152 RESID 24 (R): -1.363 0.024 -0.334 -0.246 -0.475 -0.111 RESID 25 (F): 0.263 -0.437 0.111 0.757 0.446 0.474 RESID 26 (K): -0.975 0.076 -1.868 1.303 0.766 1.081 RESID 27 (Y): -2.426 -0.091 1.505 0.482 -0.962 -0.438 RESID 28 (F): -1.536 0.169 2.538 0.277 0.391 -0.099 RESID 29 (A): 2.954 -0.223 0.090 1.500 -1.969 0.871 RESID 30 (L): -3.009 -0.770 1.391 4.630 2.576 -0.351 RESID 31 (T): 11.276 0.167 0.762 -0.199 -0.323 -0.887 RESID 32 (E): 0.626 0.001 -0.998 0.391 1.884 -0.642 RESID 33 (F): -4.732 -0.005 ----- -0.968 1.524 0.992 RESID 34 (Q): ----- 0.321 -0.793 0.276 -0.184 -0.064 RESID 35 (I): -1.076 0.525 -1.841 -2.563 2.768 -0.693 RESID 36 (A): -1.077 -0.324 0.732 1.027 -0.750 -0.084 RESID 37 (R): -1.489 -0.236 ----- 1.353 -0.003 -0.135 RESID 38 (S): -3.286 -0.117 2.192 -0.497 -0.399 -0.001 RESID 39 (T): 3.223 -0.211 -0.633 1.227 -0.071 -0.474 RESID 40 (L): -3.446 0.057 -0.007 -1.466 0.465 -0.110 RESID 41 (D): 0.624 0.049 -0.337 -0.289 -1.452 0.302 RESID 42 (V): 0.116 -0.392 0.049 0.327 0.673 -0.339 RESID 43 (A): -0.421 0.370 -0.863 -2.714 0.950 -0.443 RESID 44 (D): 2.547 -0.228 1.687 1.596 -8.196 -0.798 RESID 45 (R): 5.589 -0.534 -0.739 2.989 2.495 1.013 RESID 46 (T): 6.801 -0.310 3.996 -4.801 -37.275 0.510 RESID 47 (E): -3.765 -0.310 0.478 ----- -0.134 0.436 RESID 48 (L): -0.659 -0.167 -1.470 0.219 -0.002 -0.080 RESID 49 (A): -1.053 -0.143 -0.498 0.691 -0.162 0.123 RESID 50 (D): -2.320 0.085 0.676 0.721 -1.187 0.381 RESID 51 (H): -0.726 0.134 ----- -1.234 -2.395 0.523 RESID 52 (L): 2.108 -0.360 -0.835 0.509 -1.800 0.272 RESID 53 (I): 0.252 -0.446 0.615 2.472 1.159 0.412 RESID 54 (Q): 3.262 0.024 0.128 0.819 0.340 0.590 RESID 55 (S): -3.845 0.099 0.922 0.481 0.673 -0.051 RESID 56 (A): -1.254 0.230 1.813 0.379 0.611 0.295 RESID 57 (G): 3.384 ----- 0.965 -0.626 ----- 0.303 RESID 58 (A): 0.334 -0.127 -2.074 1.910 0.174 0.273 RESID 59 (A): -2.048 -1.230 1.533 0.583 -0.030 -0.336 RESID 60 (S): -1.750 -0.148 -0.384 -0.752 0.406 0.037 RESID 61 (A): -3.292 0.087 0.010 0.818 0.168 1.146 RESID 62 (V): -0.818 0.072 -0.591 1.178 0.337 -0.168 RESID 63 (T): 1.937 0.137 0.108 2.294 -1.065 0.441 RESID 64 (K): -0.446 -0.609 0.319 0.993 2.424 0.779 RESID 65 (A): -1.532 -0.195 -0.833 1.003 0.024 0.300 RESID 66 (I): 1.578 -0.200 -0.644 4.347 0.878 0.979 RESID 67 (N): -1.608 -0.285 0.046 -0.149 0.034 -0.123 RESID 68 (I): 0.152 -0.526 0.099 0.972 -0.895 0.247 RESID 69 (F): -1.418 0.127 1.362 1.888 -1.742 0.777 RESID 70 (Q): -1.056 0.368 2.357 1.347 -0.529 0.348 RESID 71 (K): 4.759 -0.109 1.769 1.171 -0.140 0.579 RESID 72 (L): 1.738 -0.136 -1.857 -0.771 -0.137 0.590 RESID 73 (N): 0.764 -0.183 1.095 0.951 -4.121 0.552 RESID 74 (Y): 3.098 0.387 2.364 -2.623 -2.733 1.395 RESID 75 (M): -2.882 0.246 2.395 -2.218 -1.857 -0.218 RESID 76 (H): -1.346 -0.018 ----- -0.244 -2.465 0.673 RESID 77 (I): -0.279 -0.111 -0.445 -0.189 -0.185 -0.398 RESID 78 (A): -0.346 0.007 0.146 0.988 0.721 -0.398 RESID 79 (N): -2.847 -0.038 1.094 0.116 0.497 0.711 RESID 80 (A): 2.713 -0.033 0.617 0.806 -0.485 0.471 RESID 81 (L): 0.079 0.102 -1.367 -0.052 0.964 0.952 RESID 82 (E): 0.179 0.105 0.023 0.418 -0.105 0.138 RESID 83 (E): -1.305 0.018 0.491 1.091 0.044 0.115 RESID 84 (K): -0.889 0.041 ----- 0.981 ----- 0.571 RESID 85 (K): -1.214 0.357 ----- ----- ----- 0.084 RESID 86 (K): 2.600 -0.287 ----- 4.426 ----- 0.954 RESID 87 (E): 0.505 -0.080 ----- 0.631 -0.376 0.924 RESID 88 (A): 0.071 0.345 0.993 0.082 0.850 0.017 RESID 89 (E): -1.808 0.121 -1.102 -0.983 -0.038 0.045 RESID 90 (R): 2.049 -0.034 0.251 -0.083 0.419 0.095 RESID 91 (K): 0.480 -0.002 0.336 -0.519 0.306 0.463 RESID 92 (L): 2.267 -0.103 0.070 0.638 -0.318 0.219 RESID 93 (M): 0.044 0.107 -0.426 -1.477 -0.790 0.176 RESID 94 (T): 0.577 -0.172 -0.592 0.497 -0.656 0.467 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 91 Average Difference: -0.108 +/- 2.974 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 95 Average Difference: 0.033 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 81 Average Difference: -0.136 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.444 ppm Count: 91 Average Difference: -0.443 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 4.238 ppm Count: 88 Average Difference: 0.578 +/- 4.222 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 92 Average Difference: -0.241 +/- 0.507 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 126.394 -6.626 RESID 2 (E): HA 4.020 4.020 4.120 -0.100 RESID 2 (E): C 178.535 178.535 177.327 1.208 RESID 2 (E): CA 60.749 60.749 59.419 1.330 RESID 2 (E): CB 29.107 29.107 28.915 0.192 RESID 2 (E): H 8.426 8.426 8.855 -0.429 RESID 3 (S): N 113.553 113.553 115.648 -2.095 RESID 3 (S): HA 4.235 4.235 4.244 -0.009 RESID 3 (S): C 176.578 176.578 176.992 -0.414 RESID 3 (S): CA 61.448 61.448 61.468 -0.020 RESID 3 (S): CB 62.746 62.746 62.358 0.388 RESID 3 (S): H 8.151 8.151 8.459 -0.308 RESID 4 (E): N 122.599 122.599 121.660 0.939 RESID 4 (E): HA 4.077 4.077 4.168 -0.091 RESID 4 (E): CA 59.416 59.416 58.755 0.661 RESID 4 (E): CB 28.261 28.261 29.306 -1.045 RESID 4 (E): H 8.051 8.051 7.844 0.207 RESID 5 (Y): N 119.991 119.991 119.578 0.413 RESID 5 (Y): HA 4.472 4.472 4.274 0.198 RESID 5 (Y): CA 60.913 60.913 61.119 -0.206 RESID 5 (Y): CB 37.953 37.953 38.663 -0.709 RESID 5 (Y): H 8.339 8.339 7.388 0.951 RESID 6 (R): N 120.010 120.010 118.266 1.744 RESID 6 (R): HA 3.759 3.759 3.834 -0.075 RESID 6 (R): C 177.365 177.365 177.987 -0.622 RESID 6 (R): CA 60.661 60.661 59.204 1.457 RESID 6 (R): CB 30.338 30.338 29.630 0.708 RESID 6 (R): H 8.202 8.202 8.155 0.047 RESID 7 (E): N 116.287 116.287 120.510 -4.223 RESID 7 (E): HA 4.050 4.050 3.944 0.106 RESID 7 (E): C 178.544 178.544 178.520 0.024 RESID 7 (E): CA 59.414 59.414 59.366 0.048 RESID 7 (E): CB 29.023 29.023 29.563 -0.540 RESID 7 (E): H 8.165 8.165 8.110 0.055 RESID 8 (M): N 116.181 116.181 119.094 -2.913 RESID 8 (M): HA 4.411 4.411 4.155 0.256 RESID 8 (M): C 177.616 177.616 177.629 -0.013 RESID 8 (M): CA 59.067 59.067 57.571 1.496 RESID 8 (M): CB 32.089 32.089 32.322 -0.233 RESID 8 (M): H 8.168 8.168 7.483 0.685 RESID 9 (L): N 122.056 122.056 118.309 3.747 RESID 9 (L): HA 3.981 3.981 3.824 0.157 RESID 9 (L): C 177.211 177.211 177.717 -0.506 RESID 9 (L): CA 58.501 58.501 57.112 1.389 RESID 9 (L): CB 42.298 42.298 41.615 0.683 RESID 9 (L): H 7.883 7.883 7.221 0.662 RESID 10 (L): N 117.952 117.952 116.404 1.548 RESID 10 (L): HA 3.954 3.954 3.852 0.102 RESID 10 (L): C 176.132 176.132 179.137 -3.005 RESID 10 (L): CA 58.392 58.392 57.123 1.269 RESID 10 (L): CB 43.732 43.732 42.192 1.540 RESID 10 (L): H 8.011 8.011 7.537 0.474 RESID 11 (L): N 116.301 116.301 117.578 -1.277 RESID 11 (L): HA 4.150 4.150 3.964 0.186 RESID 11 (L): C 179.384 179.384 178.470 0.914 RESID 11 (L): CA 57.940 57.940 57.939 0.001 RESID 11 (L): CB 41.667 41.667 40.669 0.999 RESID 11 (L): H 8.916 8.916 7.912 1.004 RESID 12 (T): N 112.429 112.429 114.814 -2.385 RESID 12 (T): HA 4.148 4.148 3.434 0.714 RESID 12 (T): C 174.055 174.055 175.116 -1.061 RESID 12 (T): CA 65.127 65.127 64.662 0.465 RESID 12 (T): CB 68.421 68.421 68.340 0.081 RESID 12 (T): H 7.753 7.753 7.736 0.017 RESID 13 (G): N 124.320 124.320 107.704 16.616 RESID 13 (G): C 173.259 173.259 174.651 -1.392 RESID 13 (G): CA 46.434 46.434 44.711 1.723 RESID 13 (G): H 7.019 7.019 7.526 -0.507 RESID 14 (L): N 121.922 121.922 120.335 1.587 RESID 14 (L): HA 3.916 3.916 4.134 -0.218 RESID 14 (L): C 178.842 178.842 178.144 0.698 RESID 14 (L): CA 58.050 58.050 56.984 1.066 RESID 14 (L): CB 41.826 41.826 41.876 -0.050 RESID 14 (L): H 8.941 8.941 7.087 1.854 RESID 15 (D): N 115.417 115.417 116.660 -1.243 RESID 15 (D): HA 4.499 4.499 4.579 -0.080 RESID 15 (D): C 175.905 175.905 176.672 -0.767 RESID 15 (D): CA 54.805 54.805 55.424 -0.619 RESID 15 (D): CB 37.826 37.826 40.908 -3.082 RESID 15 (D): H 9.012 9.012 7.747 1.265 RESID 16 (H): N 114.840 114.840 115.925 -1.085 RESID 16 (H): HA 4.734 4.734 4.721 0.013 RESID 16 (H): CA 55.572 55.572 55.725 -0.153 RESID 16 (H): CB 29.222 29.222 29.859 -0.637 RESID 16 (H): H 7.807 7.807 8.305 -0.498 RESID 17 (I): N 111.347 111.347 113.765 -2.418 RESID 17 (I): HA 4.961 4.961 4.677 0.284 RESID 17 (I): C 176.154 176.154 175.275 0.879 RESID 17 (I): CA 59.512 59.512 58.840 0.672 RESID 17 (I): CB 39.674 39.674 40.903 -1.229 RESID 17 (I): H 7.041 7.041 7.270 -0.229 RESID 18 (T): N 114.804 114.804 113.052 1.752 RESID 18 (T): HA 4.384 4.384 4.276 0.108 RESID 18 (T): C 174.991 174.991 175.767 -0.776 RESID 18 (T): CA 61.063 61.063 61.781 -0.718 RESID 18 (T): CB 71.227 71.227 69.974 1.253 RESID 18 (T): H 8.672 8.672 8.704 -0.032 RESID 19 (E): N 119.385 119.385 121.638 -2.253 RESID 19 (E): HA 4.032 4.032 4.042 -0.010 RESID 19 (E): CA 59.872 59.872 60.307 -0.435 RESID 19 (E): CB 28.951 28.951 29.201 -0.250 RESID 19 (E): H 8.886 8.886 8.912 -0.026 RESID 20 (E): HA 4.090 4.090 4.033 0.057 RESID 20 (E): C 179.664 179.664 179.036 0.628 RESID 20 (E): CA 59.595 59.595 59.231 0.364 RESID 20 (E): CB 29.043 29.043 28.953 0.090 RESID 21 (E): N 120.346 120.346 119.624 0.722 RESID 21 (E): HA 4.270 4.270 4.253 0.017 RESID 21 (E): C 179.079 179.079 179.041 0.038 RESID 21 (E): CA 58.518 58.518 58.162 0.356 RESID 21 (E): CB 29.885 29.885 29.760 0.125 RESID 21 (E): H 7.611 7.611 7.632 -0.021 RESID 22 (L): N 122.508 122.508 121.904 0.604 RESID 22 (L): HA 4.132 4.132 4.226 -0.094 RESID 22 (L): C 178.698 178.698 178.343 0.355 RESID 22 (L): CA 57.861 57.861 58.128 -0.267 RESID 22 (L): CB 41.720 41.720 41.854 -0.134 RESID 22 (L): H 9.016 9.016 8.176 0.840 RESID 23 (K): N 119.162 119.162 118.043 1.119 RESID 23 (K): HA 3.986 3.986 4.132 -0.146 RESID 23 (K): C 179.624 179.624 179.094 0.530 RESID 23 (K): CA 60.691 60.691 59.764 0.927 RESID 23 (K): CB 32.394 32.394 32.172 0.222 RESID 23 (K): H 7.777 7.777 7.756 0.021 RESID 24 (R): N 119.502 119.502 120.135 -0.633 RESID 24 (R): HA 4.201 4.201 4.001 0.200 RESID 24 (R): C 178.260 178.260 178.704 -0.444 RESID 24 (R): CA 59.232 59.232 59.386 -0.154 RESID 24 (R): CB 29.794 29.794 30.317 -0.523 RESID 24 (R): H 7.397 7.397 7.484 -0.087 RESID 25 (F): N 120.567 120.567 121.183 -0.616 RESID 25 (F): HA 3.868 3.868 4.441 -0.573 RESID 25 (F): C 177.302 177.302 177.178 0.124 RESID 25 (F): CA 62.181 62.181 61.564 0.617 RESID 25 (F): CB 39.543 39.543 39.148 0.395 RESID 25 (F): H 8.798 8.798 8.579 0.219 RESID 26 (K): N 117.901 117.901 118.396 -0.495 RESID 26 (K): HA 3.674 3.674 3.687 -0.013 RESID 26 (K): C 177.118 177.118 178.908 -1.790 RESID 26 (K): CA 60.962 60.962 59.694 1.268 RESID 26 (K): CB 33.039 33.039 32.076 0.963 RESID 26 (K): H 8.841 8.841 7.811 1.030 RESID 27 (Y): N 118.480 118.480 121.495 -3.015 RESID 27 (Y): HA 4.156 4.156 4.117 0.039 RESID 27 (Y): C 178.460 178.460 177.110 1.350 RESID 27 (Y): CA 61.457 61.457 61.305 0.152 RESID 27 (Y): CB 37.747 37.747 38.388 -0.641 RESID 27 (Y): H 7.645 7.645 7.275 0.370 RESID 28 (F): N 117.525 117.525 116.871 0.654 RESID 28 (F): HA 4.246 4.246 4.035 0.211 RESID 28 (F): C 178.827 178.827 177.282 1.545 RESID 28 (F): CA 60.802 60.802 61.020 -0.218 RESID 28 (F): CB 40.077 40.077 38.771 1.306 RESID 28 (F): H 7.741 7.741 7.986 -0.245 RESID 29 (A): N 123.372 123.372 120.318 3.054 RESID 29 (A): HA 3.973 3.973 4.124 -0.151 RESID 29 (A): C 178.340 178.340 178.063 0.277 RESID 29 (A): CA 55.322 55.322 53.842 1.480 RESID 29 (A): CB 17.204 17.204 18.953 -1.749 RESID 29 (A): H 8.840 8.840 7.787 1.053 RESID 30 (L): N 117.039 117.039 119.557 -2.518 RESID 30 (L): HA 4.039 4.039 4.734 -0.695 RESID 30 (L): C 178.373 178.373 176.429 1.944 RESID 30 (L): CA 58.344 58.344 54.083 4.261 RESID 30 (L): CB 41.927 41.927 40.684 1.243 RESID 30 (L): H 7.443 7.443 7.511 -0.068 RESID 31 (T): N 125.874 125.874 113.615 12.259 RESID 31 (T): HA 4.228 4.228 4.035 0.193 RESID 31 (T): C 176.282 176.282 175.295 0.987 RESID 31 (T): CA 63.328 63.328 62.999 0.329 RESID 31 (T): CB 69.170 69.170 69.882 -0.713 RESID 31 (T): H 7.014 7.014 7.680 -0.666 RESID 32 (E): N 120.558 120.558 119.791 0.767 RESID 32 (E): HA 4.152 4.152 4.155 -0.003 RESID 32 (E): C 175.968 175.968 176.141 -0.173 RESID 32 (E): CA 57.781 57.781 56.919 0.862 RESID 32 (E): CB 31.061 31.061 28.831 2.230 RESID 32 (E): H 7.808 7.808 8.296 -0.488 RESID 33 (F): N 114.045 114.045 118.015 -3.970 RESID 33 (F): HA 4.470 4.470 4.594 -0.124 RESID 33 (F): CA 57.498 57.498 57.927 -0.429 RESID 33 (F): CB 40.543 40.543 38.840 1.703 RESID 33 (F): H 8.390 8.390 7.260 1.130 RESID 34 (Q): HA 4.270 4.270 3.872 0.398 RESID 34 (Q): C 174.516 174.516 175.015 -0.499 RESID 34 (Q): CA 56.154 56.154 56.194 -0.040 RESID 34 (Q): CB 26.321 26.321 26.855 -0.534 RESID 34 (Q): H 7.968 7.968 8.263 -0.295 RESID 35 (I): N 119.653 119.653 118.294 1.359 RESID 35 (I): HA 4.371 4.371 3.895 0.476 RESID 35 (I): C 173.592 173.592 176.262 -2.670 RESID 35 (I): CA 59.410 59.410 61.834 -2.424 RESID 35 (I): CB 41.757 41.757 38.193 3.564 RESID 35 (I): H 7.455 7.455 7.793 -0.338 RESID 36 (A): N 126.668 126.668 129.303 -2.635 RESID 36 (A): HA 4.268 4.268 4.210 0.058 RESID 36 (A): C 178.784 178.784 178.388 0.396 RESID 36 (A): CA 52.182 52.182 52.981 -0.799 RESID 36 (A): CB 19.265 19.265 19.472 -0.207 RESID 36 (A): H 8.238 8.238 8.464 -0.226 RESID 37 (R): N 123.068 123.068 123.825 -0.757 RESID 37 (R): HA 3.816 3.816 3.977 -0.161 RESID 37 (R): CA 59.838 59.838 59.082 0.756 RESID 37 (R): CB 29.932 29.932 29.809 0.123 RESID 37 (R): H 8.820 8.820 8.761 0.059 RESID 38 (S): N 112.348 112.348 115.912 -3.564 RESID 38 (S): HA 4.178 4.178 4.231 -0.053 RESID 38 (S): C 178.315 178.315 176.303 2.012 RESID 38 (S): CA 60.772 60.772 61.342 -0.570 RESID 38 (S): CB 62.061 62.061 62.338 -0.277 RESID 38 (S): H 8.517 8.517 8.538 -0.021 RESID 39 (T): N 117.311 117.311 119.535 -2.224 RESID 39 (T): HA 4.025 4.025 4.028 -0.003 RESID 39 (T): C 175.203 175.203 175.898 -0.695 RESID 39 (T): CA 64.904 64.904 65.382 -0.478 RESID 39 (T): CB 68.726 68.726 68.485 0.241 RESID 39 (T): H 7.231 7.231 7.385 -0.154 RESID 40 (L): N 118.713 118.713 118.723 -0.010 RESID 40 (L): HA 4.031 4.031 4.070 -0.039 RESID 40 (L): C 177.743 177.743 177.799 -0.056 RESID 40 (L): CA 56.063 56.063 57.345 -1.282 RESID 40 (L): CB 42.294 42.294 40.717 1.577 RESID 40 (L): H 7.552 7.552 8.009 -0.457 RESID 41 (D): N 119.468 119.468 120.011 -0.543 RESID 41 (D): HA 4.497 4.497 4.449 0.048 RESID 41 (D): C 177.111 177.111 177.345 -0.234 RESID 41 (D): CA 56.594 56.594 56.907 -0.313 RESID 41 (D): CB 39.954 39.954 41.755 -1.801 RESID 41 (D): H 8.153 8.153 7.814 0.339 RESID 42 (V): N 111.960 111.960 110.916 1.044 RESID 42 (V): HA 4.328 4.328 4.692 -0.364 RESID 42 (V): C 175.994 175.994 175.983 0.011 RESID 42 (V): CA 60.742 60.742 61.440 -0.698 RESID 42 (V): CB 32.741 32.741 32.103 0.638 RESID 42 (V): H 7.293 7.293 7.693 -0.400 RESID 43 (A): N 124.575 124.575 124.387 0.188 RESID 43 (A): HA 4.326 4.326 3.954 0.372 RESID 43 (A): C 177.972 177.972 178.834 -0.862 RESID 43 (A): CA 53.078 53.078 55.728 -2.650 RESID 43 (A): CB 19.451 19.451 18.214 1.237 RESID 43 (A): H 7.626 7.626 8.174 -0.548 RESID 44 (D): N 119.810 119.810 117.332 2.478 RESID 44 (D): HA 4.060 4.060 4.320 -0.260 RESID 44 (D): C 179.346 179.346 178.119 1.227 RESID 44 (D): CA 58.324 58.324 56.937 1.387 RESID 44 (D): CB 31.932 31.932 40.000 -8.068 RESID 44 (D): H 8.002 8.002 8.714 -0.712 RESID 45 (R): N 123.564 123.564 119.159 4.405 RESID 45 (R): HA 3.769 3.769 4.317 -0.548 RESID 45 (R): C 177.492 177.492 178.402 -0.910 RESID 45 (R): CA 60.809 60.809 58.285 2.525 RESID 45 (R): CB 33.014 33.014 30.347 2.667 RESID 45 (R): H 8.611 8.611 7.547 1.064 RESID 46 (T): N 118.315 118.315 112.474 5.841 RESID 46 (T): HA 4.051 4.051 4.258 -0.207 RESID 46 (T): C 179.947 179.947 176.295 3.652 RESID 46 (T): CA 59.605 59.605 64.579 -4.973 RESID 46 (T): CB 32.375 32.375 69.324 -36.949 RESID 46 (T): H 8.182 8.182 7.509 0.673 RESID 47 (E): N 118.691 118.691 121.748 -3.057 RESID 47 (E): HA 4.022 4.022 4.185 -0.163 RESID 47 (E): C 179.758 179.758 179.164 0.594 RESID 47 (E): CB 29.199 29.199 29.528 -0.329 RESID 47 (E): H 8.117 8.117 7.810 0.307 RESID 48 (L): N 120.020 120.020 120.449 -0.429 RESID 48 (L): HA 3.759 3.759 3.866 -0.107 RESID 48 (L): C 177.474 177.474 179.082 -1.608 RESID 48 (L): CA 58.574 58.574 58.112 0.462 RESID 48 (L): CB 41.602 41.602 41.568 0.034 RESID 48 (L): H 8.355 8.355 8.539 -0.184 RESID 49 (A): N 120.164 120.164 121.101 -0.937 RESID 49 (A): HA 3.689 3.689 3.847 -0.158 RESID 49 (A): C 178.552 178.552 179.481 -0.929 RESID 49 (A): CA 56.129 56.129 55.220 0.909 RESID 49 (A): CB 17.636 17.636 17.989 -0.353 RESID 49 (A): H 8.224 8.224 8.096 0.128 RESID 50 (D): N 115.824 115.824 117.371 -1.547 RESID 50 (D): HA 4.418 4.418 4.368 0.050 RESID 50 (D): C 179.108 179.108 178.488 0.620 RESID 50 (D): CA 57.921 57.921 57.980 -0.059 RESID 50 (D): CB 39.763 39.763 40.864 -1.101 RESID 50 (D): H 8.041 8.041 7.683 0.358 RESID 51 (H): N 117.866 117.866 119.600 -1.734 RESID 51 (H): HA 4.465 4.465 4.267 0.198 RESID 51 (H): CA 58.490 58.490 59.164 -0.674 RESID 51 (H): CB 28.065 28.065 30.467 -2.402 RESID 51 (H): H 8.541 8.541 7.851 0.690 RESID 52 (L): N 120.279 120.279 118.443 1.836 RESID 52 (L): HA 3.626 3.626 3.847 -0.221 RESID 52 (L): C 178.488 178.488 178.512 -0.024 RESID 52 (L): CA 58.380 58.380 58.005 0.375 RESID 52 (L): CB 39.431 39.431 40.710 -1.279 RESID 52 (L): H 8.529 8.529 8.104 0.425 RESID 53 (I): N 119.478 119.478 118.807 0.671 RESID 53 (I): HA 3.439 3.439 3.870 -0.431 RESID 53 (I): C 178.798 178.798 178.500 0.298 RESID 53 (I): CA 64.985 64.985 64.368 0.617 RESID 53 (I): CB 37.653 37.653 37.568 0.085 RESID 53 (I): H 8.069 8.069 7.423 0.646 RESID 54 (Q): N 119.904 119.904 116.772 3.132 RESID 54 (Q): HA 4.020 4.020 4.016 0.004 RESID 54 (Q): C 177.668 177.668 177.706 -0.038 RESID 54 (Q): CA 58.660 58.660 58.064 0.596 RESID 54 (Q): CB 28.489 28.489 28.078 0.411 RESID 54 (Q): H 8.382 8.382 7.776 0.606 RESID 55 (S): N 110.647 110.647 114.300 -3.653 RESID 55 (S): HA 4.353 4.353 4.392 -0.039 RESID 55 (S): C 175.910 175.910 175.650 0.260 RESID 55 (S): CA 61.019 61.019 60.946 0.073 RESID 55 (S): CB 63.997 63.997 63.294 0.703 RESID 55 (S): H 7.623 7.623 7.710 -0.087 RESID 56 (A): N 118.590 118.590 119.763 -1.173 RESID 56 (A): HA 4.725 4.725 4.542 0.183 RESID 56 (A): C 178.537 178.537 176.498 2.039 RESID 56 (A): CA 52.712 52.712 52.546 0.166 RESID 56 (A): CB 21.762 21.762 21.200 0.562 RESID 56 (A): H 7.908 7.908 7.555 0.353 RESID 57 (G): N 109.060 109.060 105.692 3.368 RESID 57 (G): C 174.410 174.410 173.676 0.734 RESID 57 (G): CA 44.231 44.231 44.795 -0.564 RESID 57 (G): H 7.996 7.996 7.490 0.506 RESID 58 (A): N 123.460 123.460 123.028 0.432 RESID 58 (A): HA 4.006 4.006 4.209 -0.203 RESID 58 (A): C 177.285 177.285 179.407 -2.122 RESID 58 (A): CA 57.081 57.081 54.918 2.163 RESID 58 (A): CB 19.206 19.206 19.113 0.093 RESID 58 (A): H 8.710 8.710 8.422 0.288 RESID 59 (A): N 118.918 118.918 120.715 -1.797 RESID 59 (A): HA 2.947 2.947 4.158 -1.211 RESID 59 (A): C 181.017 181.017 179.800 1.217 RESID 59 (A): CA 55.393 55.393 54.722 0.671 RESID 59 (A): CB 18.030 18.030 18.063 -0.033 RESID 59 (A): H 8.272 8.272 8.523 -0.251 RESID 60 (S): N 112.905 112.905 114.796 -1.891 RESID 60 (S): HA 4.130 4.130 4.204 -0.074 RESID 60 (S): C 176.246 176.246 176.669 -0.423 RESID 60 (S): CA 60.601 60.601 61.739 -1.138 RESID 60 (S): CB 62.796 62.796 62.928 -0.132 RESID 60 (S): H 8.218 8.218 8.399 -0.181 RESID 61 (A): N 121.207 121.207 124.142 -2.935 RESID 61 (A): HA 4.156 4.156 4.075 0.081 RESID 61 (A): C 179.639 179.639 179.400 0.239 RESID 61 (A): CA 55.655 55.655 55.004 0.651 RESID 61 (A): CB 18.550 18.550 18.258 0.292 RESID 61 (A): H 8.583 8.583 7.548 1.035 RESID 62 (V): N 116.024 116.024 116.617 -0.593 RESID 62 (V): HA 3.673 3.673 3.707 -0.034 RESID 62 (V): C 177.567 177.567 178.182 -0.615 RESID 62 (V): CA 67.903 67.903 66.060 1.843 RESID 62 (V): CB 31.553 31.553 30.767 0.786 RESID 62 (V): H 7.517 7.517 7.745 -0.228 RESID 63 (T): N 117.797 117.797 115.707 2.090 RESID 63 (T): HA 4.318 4.318 4.253 0.065 RESID 63 (T): C 176.800 176.800 176.847 -0.047 RESID 63 (T): CA 68.590 68.590 66.406 2.184 RESID 63 (T): CB 67.818 67.818 68.967 -1.149 RESID 63 (T): H 8.007 8.007 7.677 0.330 RESID 64 (K): N 121.300 121.300 122.012 -0.712 RESID 64 (K): HA 3.897 3.897 4.125 -0.228 RESID 64 (K): C 178.721 178.721 178.487 0.234 RESID 64 (K): CA 59.942 59.942 59.252 0.690 RESID 64 (K): CB 34.238 34.238 31.802 2.437 RESID 64 (K): H 8.771 8.771 8.164 0.607 RESID 65 (A): N 121.115 121.115 122.307 -1.192 RESID 65 (A): HA 4.052 4.052 4.216 -0.164 RESID 65 (A): C 178.759 178.759 179.710 -0.951 RESID 65 (A): CA 56.050 56.050 55.005 1.045 RESID 65 (A): CB 18.244 18.244 18.246 -0.002 RESID 65 (A): H 8.598 8.598 8.380 0.218 RESID 66 (I): N 118.735 118.735 117.705 1.030 RESID 66 (I): HA 3.649 3.649 3.869 -0.220 RESID 66 (I): C 177.252 177.252 177.635 -0.383 RESID 66 (I): CA 67.959 67.959 63.960 3.999 RESID 66 (I): CB 38.049 38.049 36.898 1.151 RESID 66 (I): H 8.657 8.657 7.639 1.018 RESID 67 (N): N 117.463 117.463 119.479 -2.016 RESID 67 (N): HA 4.407 4.407 4.781 -0.374 RESID 67 (N): C 178.095 178.095 178.271 -0.176 RESID 67 (N): CA 56.569 56.569 56.165 0.404 RESID 67 (N): CB 38.381 38.381 38.255 0.126 RESID 67 (N): H 7.525 7.525 7.824 -0.299 RESID 68 (I): N 120.886 120.886 119.745 1.141 RESID 68 (I): HA 3.246 3.246 3.780 -0.534 RESID 68 (I): C 177.540 177.540 177.670 -0.130 RESID 68 (I): CA 66.216 66.216 64.948 1.268 RESID 68 (I): CB 37.416 37.416 38.177 -0.761 RESID 68 (I): H 8.170 8.170 7.745 0.425 RESID 69 (F): N 117.836 117.836 119.539 -1.703 RESID 69 (F): HA 4.398 4.398 4.427 -0.029 RESID 69 (F): C 178.279 178.279 177.280 0.999 RESID 69 (F): CA 62.837 62.837 60.445 2.392 RESID 69 (F): CB 37.994 37.994 40.019 -2.025 RESID 69 (F): H 8.963 8.963 8.175 0.788 RESID 70 (Q): N 118.145 118.145 119.126 -0.981 RESID 70 (Q): HA 4.142 4.142 3.652 0.490 RESID 70 (Q): C 180.057 180.057 177.808 2.249 RESID 70 (Q): CA 59.786 59.786 58.589 1.197 RESID 70 (Q): CB 27.673 27.673 28.214 -0.541 RESID 70 (Q): H 8.480 8.480 8.479 0.001 RESID 71 (K): N 123.368 123.368 118.739 4.629 RESID 71 (K): HA 3.925 3.925 4.063 -0.138 RESID 71 (K): C 178.755 178.755 177.414 1.341 RESID 71 (K): CA 59.502 59.502 58.340 1.162 RESID 71 (K): CB 32.028 32.028 32.319 -0.291 RESID 71 (K): H 8.099 8.099 7.488 0.611 RESID 72 (L): N 117.830 117.830 118.204 -0.374 RESID 72 (L): HA 3.992 3.992 4.186 -0.194 RESID 72 (L): C 175.462 175.462 177.800 -2.338 RESID 72 (L): CA 55.069 55.069 56.587 -1.518 RESID 72 (L): CB 42.155 42.155 42.769 -0.614 RESID 72 (L): H 7.866 7.866 7.205 0.661 RESID 73 (N): N 113.996 113.996 114.948 -0.952 RESID 73 (N): HA 4.339 4.339 4.462 -0.123 RESID 73 (N): C 175.753 175.753 174.612 1.141 RESID 73 (N): CA 54.474 54.474 53.839 0.635 RESID 73 (N): CB 37.479 37.479 40.895 -3.417 RESID 73 (N): H 8.026 8.026 7.805 0.221 RESID 74 (Y): N 122.244 122.244 119.169 3.075 RESID 74 (Y): HA 5.277 5.277 4.712 0.565 RESID 74 (Y): C 177.548 177.548 175.032 2.516 RESID 74 (Y): CA 54.059 54.059 56.468 -2.409 RESID 74 (Y): CB 35.376 35.376 37.711 -2.335 RESID 74 (Y): H 8.613 8.613 7.125 1.488 RESID 75 (M): N 117.619 117.619 120.662 -3.043 RESID 75 (M): HA 4.275 4.275 3.945 0.330 RESID 75 (M): C 178.716 178.716 176.209 2.507 RESID 75 (M): CA 57.231 57.231 59.431 -2.200 RESID 75 (M): CB 30.304 30.304 32.184 -1.880 RESID 75 (M): H 7.722 7.722 7.942 -0.220 RESID 76 (H): N 117.559 117.559 116.505 1.054 RESID 76 (H): HA 4.467 4.467 4.509 -0.042 RESID 76 (H): CA 58.997 58.997 57.977 1.020 RESID 76 (H): CB 27.437 27.437 29.017 -1.580 RESID 76 (H): H 8.865 8.865 8.057 0.808 RESID 77 (I): N 119.750 119.750 121.457 -1.707 RESID 77 (I): HA 3.584 3.584 3.718 -0.134 RESID 77 (I): C 177.168 177.168 178.115 -0.947 RESID 77 (I): CA 64.204 64.204 63.823 0.381 RESID 77 (I): CB 37.800 37.800 37.693 0.107 RESID 77 (I): H 7.356 7.356 7.241 0.115 RESID 78 (A): N 120.662 120.662 121.384 -0.722 RESID 78 (A): HA 3.930 3.930 3.877 0.053 RESID 78 (A): C 178.936 178.936 178.473 0.463 RESID 78 (A): CA 56.421 56.421 55.384 1.037 RESID 78 (A): CB 18.987 18.987 18.021 0.966 RESID 78 (A): H 8.054 8.054 8.094 -0.040 RESID 79 (N): N 114.176 114.176 117.773 -3.597 RESID 79 (N): HA 4.444 4.444 4.643 -0.199 RESID 79 (N): C 177.625 177.625 177.175 0.450 RESID 79 (N): CA 56.051 56.051 56.410 -0.359 RESID 79 (N): CB 38.224 38.224 38.392 -0.168 RESID 79 (N): H 8.531 8.531 7.929 0.602 RESID 80 (A): N 123.670 123.670 121.752 1.918 RESID 80 (A): HA 4.128 4.128 4.188 -0.060 RESID 80 (A): C 180.727 180.727 179.705 1.022 RESID 80 (A): CA 55.162 55.162 54.447 0.715 RESID 80 (A): CB 18.262 18.262 18.512 -0.250 RESID 80 (A): H 7.822 7.822 7.570 0.252 RESID 81 (L): N 120.065 120.065 118.699 1.366 RESID 81 (L): HA 3.992 3.992 3.935 0.057 RESID 81 (L): C 177.550 177.550 179.288 -1.738 RESID 81 (L): CA 57.873 57.873 57.479 0.394 RESID 81 (L): CB 42.339 42.339 41.776 0.562 RESID 81 (L): H 8.526 8.526 7.302 1.224 RESID 82 (E): N 119.844 119.844 118.711 1.133 RESID 82 (E): HA 3.995 3.995 3.998 -0.003 RESID 82 (E): C 178.510 178.510 178.790 -0.280 RESID 82 (E): CA 59.671 59.671 59.059 0.612 RESID 82 (E): CB 28.804 28.804 28.667 0.137 RESID 82 (E): H 8.429 8.429 8.799 -0.370 RESID 83 (E): N 118.585 118.585 120.803 -2.218 RESID 83 (E): HA 4.054 4.054 4.046 0.008 RESID 83 (E): C 179.516 179.516 178.141 1.375 RESID 83 (E): CA 59.904 59.904 58.737 1.167 RESID 83 (E): CB 28.959 28.959 29.537 -0.578 RESID 83 (E): H 8.138 8.138 7.814 0.324 RESID 84 (K): N 119.135 119.135 118.784 0.351 RESID 84 (K): HA 4.120 4.120 4.079 0.041 RESID 84 (K): CA 59.708 59.708 58.306 1.403 RESID 84 (K): H 8.690 8.690 7.728 0.962 RESID 85 (K): N 118.012 118.012 119.171 -1.159 RESID 85 (K): HA 4.457 4.457 4.104 0.353 RESID 85 (K): H 8.109 8.109 7.741 0.368 RESID 86 (K): N 119.839 119.839 117.133 2.706 RESID 86 (K): HA 3.918 3.918 4.140 -0.222 RESID 86 (K): CA 63.298 63.298 59.386 3.912 RESID 86 (K): H 8.577 8.577 7.655 0.922 RESID 87 (E): N 119.674 119.674 118.793 0.881 RESID 87 (E): HA 3.991 3.991 4.161 -0.170 RESID 87 (E): CA 59.239 59.239 58.235 1.004 RESID 87 (E): CB 29.112 29.112 29.826 -0.714 RESID 87 (E): H 8.402 8.402 7.753 0.649 RESID 88 (A): N 121.869 121.869 122.209 -0.340 RESID 88 (A): HA 4.082 4.082 3.845 0.237 RESID 88 (A): C 179.999 179.999 179.314 0.685 RESID 88 (A): CA 54.938 54.938 54.688 0.250 RESID 88 (A): CB 18.417 18.417 17.578 0.839 RESID 88 (A): H 8.043 8.043 7.744 0.299 RESID 89 (E): N 115.931 115.931 118.026 -2.095 RESID 89 (E): HA 4.004 4.004 3.809 0.195 RESID 89 (E): C 178.454 178.454 178.998 -0.544 RESID 89 (E): CA 58.394 58.394 59.593 -1.199 RESID 89 (E): CB 29.144 29.144 29.288 -0.144 RESID 89 (E): H 8.058 8.058 7.865 0.193 RESID 90 (R): N 119.607 119.607 116.637 2.970 RESID 90 (R): HA 4.183 4.183 4.090 0.093 RESID 90 (R): C 177.870 177.870 178.268 -0.398 RESID 90 (R): CA 58.265 58.265 58.624 -0.359 RESID 90 (R): CB 30.249 30.249 29.801 0.448 RESID 90 (R): H 7.791 7.791 7.793 -0.002 RESID 91 (K): N 118.638 118.638 118.627 0.011 RESID 91 (K): HA 4.197 4.197 4.161 0.036 RESID 91 (K): C 177.087 177.087 177.518 -0.431 RESID 91 (K): CA 57.606 57.606 58.473 -0.867 RESID 91 (K): CB 32.620 32.620 32.267 0.353 RESID 91 (K): H 7.709 7.709 7.260 0.449 RESID 92 (L): N 119.640 119.640 117.880 1.760 RESID 92 (L): HA 4.329 4.329 4.191 0.138 RESID 92 (L): C 177.464 177.464 177.980 -0.516 RESID 92 (L): CA 55.618 55.618 56.201 -0.583 RESID 92 (L): CB 42.355 42.355 42.428 -0.073 RESID 92 (L): H 7.766 7.766 7.487 0.279 RESID 93 (M): N 119.121 119.121 116.610 2.511 RESID 93 (M): HA 4.570 4.570 4.336 0.234 RESID 93 (M): C 176.224 176.224 176.397 -0.173 RESID 93 (M): CA 55.648 55.648 57.379 -1.731 RESID 93 (M): CB 32.978 32.978 33.976 -0.998 RESID 93 (M): H 7.973 7.973 7.373 0.600 RESID 94 (T): N 114.125 114.125 116.568 -2.443 RESID 94 (T): HA 4.375 4.375 4.341 0.034 RESID 94 (T): C 173.550 173.550 173.498 0.052 RESID 94 (T): CA 61.682 61.682 62.712 -1.030 RESID 94 (T): CB 70.027 70.027 69.322 0.705 RESID 94 (T): H 8.025 8.025 7.531 0.494 N HA C CA CB H RESID 3 (S): -2.095 -0.009 -0.414 -0.020 0.388 -0.308 RESID 4 (E): 0.939 -0.091 ----- 0.661 -1.045 0.207 RESID 5 (Y): 0.413 0.198 ----- -0.206 -0.709 0.951 RESID 6 (R): 1.744 -0.075 -0.622 1.457 0.708 0.047 RESID 7 (E): -4.223 0.106 0.024 0.048 -0.540 0.055 RESID 8 (M): -2.913 0.256 -0.013 1.496 -0.233 0.685 RESID 9 (L): 3.747 0.157 -0.506 1.389 0.683 0.662 RESID 10 (L): 1.548 0.102 -3.005 1.269 1.540 0.474 RESID 11 (L): -1.277 0.186 0.914 0.001 0.999 1.004 RESID 12 (T): -2.385 0.714 -1.061 0.465 0.081 0.017 RESID 13 (G): 16.616 ----- -1.392 1.723 ----- -0.507 RESID 14 (L): 1.587 -0.218 0.698 1.066 -0.050 1.854 RESID 15 (D): -1.243 -0.080 -0.767 -0.619 -3.082 1.265 RESID 16 (H): -1.085 0.013 ----- -0.153 -0.637 -0.498 RESID 17 (I): -2.418 0.284 0.879 0.672 -1.229 -0.229 RESID 18 (T): 1.752 0.108 -0.776 -0.718 1.253 -0.032 RESID 19 (E): -2.253 -0.010 ----- -0.435 -0.250 -0.026 RESID 20 (E): ----- 0.057 0.628 0.364 0.090 ----- RESID 21 (E): 0.722 0.017 0.038 0.356 0.125 -0.021 RESID 22 (L): 0.604 -0.094 0.355 -0.267 -0.134 0.840 RESID 23 (K): 1.119 -0.146 0.530 0.927 0.222 0.021 RESID 24 (R): -0.633 0.200 -0.444 -0.154 -0.523 -0.087 RESID 25 (F): -0.616 -0.573 0.124 0.617 0.395 0.219 RESID 26 (K): -0.495 -0.013 -1.790 1.268 0.963 1.030 RESID 27 (Y): -3.015 0.039 1.350 0.152 -0.641 0.370 RESID 28 (F): 0.654 0.211 1.545 -0.218 1.306 -0.245 RESID 29 (A): 3.054 -0.151 0.277 1.480 -1.749 1.053 RESID 30 (L): -2.518 -0.695 1.944 4.261 1.243 -0.068 RESID 31 (T): 12.259 0.193 0.987 0.329 -0.713 -0.666 RESID 32 (E): 0.767 -0.003 -0.173 0.862 2.230 -0.488 RESID 33 (F): -3.970 -0.124 ----- -0.429 1.703 1.130 RESID 34 (Q): ----- 0.398 -0.499 -0.040 -0.534 -0.295 RESID 35 (I): 1.359 0.476 -2.670 -2.424 3.564 -0.338 RESID 36 (A): -2.635 0.058 0.396 -0.799 -0.207 -0.226 RESID 37 (R): -0.757 -0.161 ----- 0.756 0.123 0.059 RESID 38 (S): -3.564 -0.053 2.012 -0.570 -0.277 -0.021 RESID 39 (T): -2.224 -0.003 -0.695 -0.478 0.241 -0.154 RESID 40 (L): -0.010 -0.039 -0.056 -1.282 1.577 -0.457 RESID 41 (D): -0.543 0.048 -0.234 -0.313 -1.801 0.339 RESID 42 (V): 1.044 -0.364 0.011 -0.698 0.638 -0.400 RESID 43 (A): 0.188 0.372 -0.862 -2.650 1.237 -0.548 RESID 44 (D): 2.478 -0.260 1.227 1.387 -8.068 -0.712 RESID 45 (R): 4.405 -0.548 -0.910 2.525 2.667 1.064 RESID 46 (T): 5.841 -0.207 3.652 -4.973 -36.949 0.673 RESID 47 (E): -3.057 -0.163 0.594 ----- -0.329 0.307 RESID 48 (L): -0.429 -0.107 -1.608 0.462 0.034 -0.184 RESID 49 (A): -0.937 -0.158 -0.929 0.909 -0.353 0.128 RESID 50 (D): -1.547 0.050 0.620 -0.059 -1.101 0.358 RESID 51 (H): -1.734 0.198 ----- -0.674 -2.402 0.690 RESID 52 (L): 1.836 -0.221 -0.024 0.375 -1.279 0.425 RESID 53 (I): 0.671 -0.431 0.298 0.617 0.085 0.646 RESID 54 (Q): 3.132 0.004 -0.038 0.596 0.411 0.606 RESID 55 (S): -3.653 -0.039 0.260 0.073 0.703 -0.087 RESID 56 (A): -1.173 0.183 2.039 0.166 0.562 0.353 RESID 57 (G): 3.368 ----- 0.734 -0.564 ----- 0.506 RESID 58 (A): 0.432 -0.203 -2.122 2.163 0.093 0.288 RESID 59 (A): -1.797 -1.211 1.217 0.671 -0.033 -0.251 RESID 60 (S): -1.891 -0.074 -0.423 -1.138 -0.132 -0.181 RESID 61 (A): -2.935 0.081 0.239 0.651 0.292 1.035 RESID 62 (V): -0.593 -0.034 -0.615 1.843 0.786 -0.228 RESID 63 (T): 2.090 0.065 -0.047 2.184 -1.149 0.330 RESID 64 (K): -0.712 -0.228 0.234 0.690 2.437 0.607 RESID 65 (A): -1.192 -0.164 -0.951 1.045 -0.002 0.218 RESID 66 (I): 1.030 -0.220 -0.383 3.999 1.151 1.018 RESID 67 (N): -2.016 -0.374 -0.176 0.404 0.126 -0.299 RESID 68 (I): 1.141 -0.534 -0.130 1.268 -0.761 0.425 RESID 69 (F): -1.703 -0.029 0.999 2.392 -2.025 0.788 RESID 70 (Q): -0.981 0.490 2.249 1.197 -0.541 0.001 RESID 71 (K): 4.629 -0.138 1.341 1.162 -0.291 0.611 RESID 72 (L): -0.374 -0.194 -2.338 -1.518 -0.614 0.661 RESID 73 (N): -0.952 -0.123 1.141 0.635 -3.417 0.221 RESID 74 (Y): 3.075 0.565 2.516 -2.409 -2.335 1.488 RESID 75 (M): -3.043 0.330 2.507 -2.200 -1.880 -0.220 RESID 76 (H): 1.054 -0.042 ----- 1.020 -1.580 0.808 RESID 77 (I): -1.707 -0.134 -0.947 0.381 0.107 0.115 RESID 78 (A): -0.722 0.053 0.463 1.037 0.966 -0.040 RESID 79 (N): -3.597 -0.199 0.450 -0.359 -0.168 0.602 RESID 80 (A): 1.918 -0.060 1.022 0.715 -0.250 0.252 RESID 81 (L): 1.366 0.057 -1.738 0.394 0.562 1.224 RESID 82 (E): 1.133 -0.003 -0.280 0.612 0.137 -0.370 RESID 83 (E): -2.218 0.008 1.375 1.167 -0.578 0.324 RESID 84 (K): 0.351 0.041 ----- 1.403 ----- 0.962 RESID 85 (K): -1.159 0.353 ----- ----- ----- 0.368 RESID 86 (K): 2.706 -0.222 ----- 3.912 ----- 0.922 RESID 87 (E): 0.881 -0.170 ----- 1.004 -0.714 0.649 RESID 88 (A): -0.340 0.237 0.685 0.250 0.839 0.299 RESID 89 (E): -2.095 0.195 -0.544 -1.199 -0.144 0.193 RESID 90 (R): 2.970 0.093 -0.398 -0.359 0.448 -0.002 RESID 91 (K): 0.011 0.036 -0.431 -0.867 0.353 0.449 RESID 92 (L): 1.760 0.138 -0.516 -0.583 -0.073 0.279 RESID 93 (M): 2.511 0.234 -0.173 -1.731 -0.998 0.600 RESID 94 (T): -2.443 0.034 0.052 -1.030 0.705 0.494 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 91 Average Difference: -0.092 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 95 Average Difference: 0.014 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 81 Average Difference: -0.100 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 91 Average Difference: -0.331 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 4.193 ppm Count: 88 Average Difference: 0.540 +/- 4.181 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 92 Average Difference: -0.279 +/- 0.526 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 121.177 -1.409 RESID 2 (E): HA 4.020 4.020 4.124 -0.104 RESID 2 (E): C 178.535 178.535 177.967 0.568 RESID 2 (E): CA 60.749 60.749 59.727 1.022 RESID 2 (E): CB 29.107 29.107 29.236 -0.129 RESID 2 (E): H 8.426 8.426 8.926 -0.500 RESID 3 (S): N 113.553 113.553 115.983 -2.430 RESID 3 (S): HA 4.235 4.235 4.194 0.041 RESID 3 (S): C 176.578 176.578 176.757 -0.179 RESID 3 (S): CA 61.448 61.448 61.393 0.055 RESID 3 (S): CB 62.746 62.746 62.707 0.039 RESID 3 (S): H 8.151 8.151 8.488 -0.337 RESID 4 (E): N 122.599 122.599 121.651 0.948 RESID 4 (E): HA 4.077 4.077 4.137 -0.060 RESID 4 (E): CA 59.416 59.416 58.794 0.622 RESID 4 (E): CB 28.261 28.261 29.524 -1.263 RESID 4 (E): H 8.051 8.051 7.765 0.286 RESID 5 (Y): N 119.991 119.991 120.787 -0.796 RESID 5 (Y): HA 4.472 4.472 4.166 0.306 RESID 5 (Y): CA 60.913 60.913 61.253 -0.340 RESID 5 (Y): CB 37.953 37.953 38.658 -0.706 RESID 5 (Y): H 8.339 8.339 7.692 0.647 RESID 6 (R): N 120.010 120.010 118.127 1.883 RESID 6 (R): HA 3.759 3.759 3.814 -0.055 RESID 6 (R): C 177.365 177.365 177.978 -0.613 RESID 6 (R): CA 60.661 60.661 59.137 1.524 RESID 6 (R): CB 30.338 30.338 29.648 0.689 RESID 6 (R): H 8.202 8.202 8.063 0.139 RESID 7 (E): N 116.287 116.287 120.900 -4.613 RESID 7 (E): HA 4.050 4.050 3.994 0.056 RESID 7 (E): C 178.544 178.544 178.817 -0.273 RESID 7 (E): CA 59.414 59.414 59.419 -0.005 RESID 7 (E): CB 29.023 29.023 29.648 -0.625 RESID 7 (E): H 8.165 8.165 7.857 0.308 RESID 8 (M): N 116.181 116.181 116.822 -0.641 RESID 8 (M): HA 4.411 4.411 4.235 0.176 RESID 8 (M): C 177.616 177.616 178.724 -1.108 RESID 8 (M): CA 59.067 59.067 57.135 1.932 RESID 8 (M): CB 32.089 32.089 31.762 0.327 RESID 8 (M): H 8.168 8.168 7.672 0.496 RESID 9 (L): N 122.056 122.056 119.534 2.522 RESID 9 (L): HA 3.981 3.981 3.846 0.135 RESID 9 (L): C 177.211 177.211 177.722 -0.511 RESID 9 (L): CA 58.501 58.501 57.376 1.125 RESID 9 (L): CB 42.298 42.298 41.576 0.722 RESID 9 (L): H 7.883 7.883 7.281 0.602 RESID 10 (L): N 117.952 117.952 116.496 1.456 RESID 10 (L): HA 3.954 3.954 3.985 -0.031 RESID 10 (L): C 176.132 176.132 179.242 -3.110 RESID 10 (L): CA 58.392 58.392 57.140 1.252 RESID 10 (L): CB 43.732 43.732 42.423 1.309 RESID 10 (L): H 8.011 8.011 7.466 0.545 RESID 11 (L): N 116.301 116.301 117.237 -0.936 RESID 11 (L): HA 4.150 4.150 4.021 0.129 RESID 11 (L): C 179.384 179.384 178.549 0.835 RESID 11 (L): CA 57.940 57.940 57.988 -0.048 RESID 11 (L): CB 41.667 41.667 40.672 0.995 RESID 11 (L): H 8.916 8.916 7.983 0.933 RESID 12 (T): N 112.429 112.429 112.650 -0.221 RESID 12 (T): HA 4.148 4.148 3.998 0.150 RESID 12 (T): C 174.055 174.055 174.957 -0.902 RESID 12 (T): CA 65.127 65.127 63.671 1.456 RESID 12 (T): CB 68.421 68.421 68.168 0.253 RESID 12 (T): H 7.753 7.753 8.120 -0.367 RESID 13 (G): N 124.320 124.320 108.292 16.028 RESID 13 (G): C 173.259 173.259 176.200 -2.941 RESID 13 (G): CA 46.434 46.434 45.392 1.042 RESID 13 (G): H 7.019 7.019 7.724 -0.705 RESID 14 (L): N 121.922 121.922 122.914 -0.992 RESID 14 (L): HA 3.916 3.916 4.121 -0.205 RESID 14 (L): C 178.842 178.842 178.715 0.127 RESID 14 (L): CA 58.050 58.050 57.646 0.404 RESID 14 (L): CB 41.826 41.826 41.065 0.761 RESID 14 (L): H 8.941 8.941 7.608 1.333 RESID 15 (D): N 115.417 115.417 116.589 -1.172 RESID 15 (D): HA 4.499 4.499 4.579 -0.080 RESID 15 (D): C 175.905 175.905 176.638 -0.733 RESID 15 (D): CA 54.805 54.805 55.282 -0.477 RESID 15 (D): CB 37.826 37.826 40.991 -3.165 RESID 15 (D): H 9.012 9.012 7.974 1.038 RESID 16 (H): N 114.840 114.840 117.156 -2.316 RESID 16 (H): HA 4.734 4.734 4.702 0.032 RESID 16 (H): CA 55.572 55.572 55.554 0.017 RESID 16 (H): CB 29.222 29.222 29.864 -0.642 RESID 16 (H): H 7.807 7.807 7.918 -0.111 RESID 17 (I): N 111.347 111.347 113.693 -2.346 RESID 17 (I): HA 4.961 4.961 4.725 0.236 RESID 17 (I): C 176.154 176.154 174.731 1.423 RESID 17 (I): CA 59.512 59.512 58.694 0.818 RESID 17 (I): CB 39.674 39.674 40.889 -1.214 RESID 17 (I): H 7.041 7.041 7.280 -0.239 RESID 18 (T): N 114.804 114.804 109.731 5.073 RESID 18 (T): HA 4.384 4.384 4.573 -0.189 RESID 18 (T): C 174.991 174.991 175.652 -0.661 RESID 18 (T): CA 61.063 61.063 60.003 1.060 RESID 18 (T): CB 71.227 71.227 71.027 0.200 RESID 18 (T): H 8.672 8.672 8.228 0.444 RESID 19 (E): N 119.385 119.385 120.542 -1.157 RESID 19 (E): HA 4.032 4.032 4.079 -0.047 RESID 19 (E): CA 59.872 59.872 60.247 -0.375 RESID 19 (E): CB 28.951 28.951 29.304 -0.353 RESID 19 (E): H 8.886 8.886 8.822 0.064 RESID 20 (E): HA 4.090 4.090 4.052 0.038 RESID 20 (E): C 179.664 179.664 179.200 0.464 RESID 20 (E): CA 59.595 59.595 59.133 0.462 RESID 20 (E): CB 29.043 29.043 28.982 0.061 RESID 21 (E): N 120.346 120.346 118.986 1.360 RESID 21 (E): HA 4.270 4.270 4.244 0.026 RESID 21 (E): C 179.079 179.079 178.897 0.182 RESID 21 (E): CA 58.518 58.518 57.610 0.908 RESID 21 (E): CB 29.885 29.885 29.354 0.531 RESID 21 (E): H 7.611 7.611 7.629 -0.018 RESID 22 (L): N 122.508 122.508 122.089 0.419 RESID 22 (L): HA 4.132 4.132 4.151 -0.019 RESID 22 (L): C 178.698 178.698 178.516 0.182 RESID 22 (L): CA 57.861 57.861 58.343 -0.482 RESID 22 (L): CB 41.720 41.720 42.076 -0.356 RESID 22 (L): H 9.016 9.016 8.057 0.959 RESID 23 (K): N 119.162 119.162 117.037 2.125 RESID 23 (K): HA 3.986 3.986 4.003 -0.017 RESID 23 (K): C 179.624 179.624 178.909 0.715 RESID 23 (K): CA 60.691 60.691 59.724 0.967 RESID 23 (K): CB 32.394 32.394 32.118 0.276 RESID 23 (K): H 7.777 7.777 8.151 -0.374 RESID 24 (R): N 119.502 119.502 120.438 -0.936 RESID 24 (R): HA 4.201 4.201 4.131 0.070 RESID 24 (R): C 178.260 178.260 178.583 -0.323 RESID 24 (R): CA 59.232 59.232 59.395 -0.163 RESID 24 (R): CB 29.794 29.794 30.175 -0.382 RESID 24 (R): H 7.397 7.397 7.503 -0.106 RESID 25 (F): N 120.567 120.567 120.705 -0.138 RESID 25 (F): HA 3.868 3.868 4.375 -0.507 RESID 25 (F): C 177.302 177.302 177.205 0.097 RESID 25 (F): CA 62.181 62.181 60.847 1.334 RESID 25 (F): CB 39.543 39.543 39.216 0.327 RESID 25 (F): H 8.798 8.798 8.157 0.641 RESID 26 (K): N 117.901 117.901 118.953 -1.052 RESID 26 (K): HA 3.674 3.674 3.649 0.025 RESID 26 (K): C 177.118 177.118 179.065 -1.947 RESID 26 (K): CA 60.962 60.962 59.712 1.250 RESID 26 (K): CB 33.039 33.039 32.244 0.795 RESID 26 (K): H 8.841 8.841 7.901 0.940 RESID 27 (Y): N 118.480 118.480 121.028 -2.548 RESID 27 (Y): HA 4.156 4.156 4.216 -0.060 RESID 27 (Y): C 178.460 178.460 176.985 1.475 RESID 27 (Y): CA 61.457 61.457 61.380 0.077 RESID 27 (Y): CB 37.747 37.747 38.825 -1.078 RESID 27 (Y): H 7.645 7.645 8.101 -0.456 RESID 28 (F): N 117.525 117.525 118.805 -1.280 RESID 28 (F): HA 4.246 4.246 4.100 0.146 RESID 28 (F): C 178.827 178.827 176.539 2.288 RESID 28 (F): CA 60.802 60.802 60.719 0.083 RESID 28 (F): CB 40.077 40.077 39.637 0.440 RESID 28 (F): H 7.741 7.741 7.757 -0.016 RESID 29 (A): N 123.372 123.372 120.361 3.011 RESID 29 (A): HA 3.973 3.973 4.184 -0.211 RESID 29 (A): C 178.340 178.340 178.275 0.065 RESID 29 (A): CA 55.322 55.322 53.955 1.367 RESID 29 (A): CB 17.204 17.204 19.084 -1.880 RESID 29 (A): H 8.840 8.840 7.982 0.858 RESID 30 (L): N 117.039 117.039 119.859 -2.820 RESID 30 (L): HA 4.039 4.039 4.844 -0.805 RESID 30 (L): C 178.373 178.373 176.592 1.781 RESID 30 (L): CA 58.344 58.344 53.442 4.902 RESID 30 (L): CB 41.927 41.927 39.441 2.486 RESID 30 (L): H 7.443 7.443 7.727 -0.284 RESID 31 (T): N 125.874 125.874 114.251 11.623 RESID 31 (T): HA 4.228 4.228 4.092 0.136 RESID 31 (T): C 176.282 176.282 175.604 0.678 RESID 31 (T): CA 63.328 63.328 63.062 0.266 RESID 31 (T): CB 69.170 69.170 69.603 -0.434 RESID 31 (T): H 7.014 7.014 7.812 -0.798 RESID 32 (E): N 120.558 120.558 120.180 0.378 RESID 32 (E): HA 4.152 4.152 4.130 0.022 RESID 32 (E): C 175.968 175.968 176.698 -0.730 RESID 32 (E): CA 57.781 57.781 57.472 0.309 RESID 32 (E): CB 31.061 31.061 29.203 1.858 RESID 32 (E): H 7.808 7.808 8.429 -0.621 RESID 33 (F): N 114.045 114.045 117.596 -3.551 RESID 33 (F): HA 4.470 4.470 4.399 0.071 RESID 33 (F): CA 57.498 57.498 58.698 -1.200 RESID 33 (F): CB 40.543 40.543 39.161 1.382 RESID 33 (F): H 8.390 8.390 7.568 0.822 RESID 34 (Q): HA 4.270 4.270 3.914 0.356 RESID 34 (Q): C 174.516 174.516 174.551 -0.035 RESID 34 (Q): CA 56.154 56.154 55.952 0.202 RESID 34 (Q): CB 26.321 26.321 27.107 -0.786 RESID 34 (Q): H 7.968 7.968 7.965 0.003 RESID 35 (I): N 119.653 119.653 120.942 -1.289 RESID 35 (I): HA 4.371 4.371 3.975 0.396 RESID 35 (I): C 173.592 173.592 175.546 -1.954 RESID 35 (I): CA 59.410 59.410 61.011 -1.601 RESID 35 (I): CB 41.757 41.757 38.866 2.891 RESID 35 (I): H 7.455 7.455 8.101 -0.646 RESID 36 (A): N 126.668 126.668 130.514 -3.846 RESID 36 (A): HA 4.268 4.268 4.355 -0.087 RESID 36 (A): C 178.784 178.784 177.980 0.804 RESID 36 (A): CA 52.182 52.182 52.154 0.028 RESID 36 (A): CB 19.265 19.265 19.679 -0.414 RESID 36 (A): H 8.238 8.238 8.369 -0.131 RESID 37 (R): N 123.068 123.068 123.819 -0.751 RESID 37 (R): HA 3.816 3.816 4.084 -0.268 RESID 37 (R): CA 59.838 59.838 58.438 1.400 RESID 37 (R): CB 29.932 29.932 29.353 0.579 RESID 37 (R): H 8.820 8.820 8.848 -0.028 RESID 38 (S): N 112.348 112.348 116.384 -4.036 RESID 38 (S): HA 4.178 4.178 4.330 -0.152 RESID 38 (S): C 178.315 178.315 176.169 2.146 RESID 38 (S): CA 60.772 60.772 61.506 -0.734 RESID 38 (S): CB 62.061 62.061 62.015 0.046 RESID 38 (S): H 8.517 8.517 8.466 0.051 RESID 39 (T): N 117.311 117.311 114.374 2.937 RESID 39 (T): HA 4.025 4.025 4.323 -0.298 RESID 39 (T): C 175.203 175.203 176.002 -0.799 RESID 39 (T): CA 64.904 64.904 64.425 0.479 RESID 39 (T): CB 68.726 68.726 68.329 0.397 RESID 39 (T): H 7.231 7.231 7.583 -0.352 RESID 40 (L): N 118.713 118.713 121.673 -2.960 RESID 40 (L): HA 4.031 4.031 3.938 0.094 RESID 40 (L): C 177.743 177.743 178.223 -0.480 RESID 40 (L): CA 56.063 56.063 57.580 -1.517 RESID 40 (L): CB 42.294 42.294 41.514 0.780 RESID 40 (L): H 7.552 7.552 7.602 -0.050 RESID 41 (D): N 119.468 119.468 118.929 0.539 RESID 41 (D): HA 4.497 4.497 4.419 0.078 RESID 41 (D): C 177.111 177.111 177.477 -0.366 RESID 41 (D): CA 56.594 56.594 56.999 -0.405 RESID 41 (D): CB 39.954 39.954 41.576 -1.622 RESID 41 (D): H 8.153 8.153 7.809 0.344 RESID 42 (V): N 111.960 111.960 110.358 1.602 RESID 42 (V): HA 4.328 4.328 4.571 -0.243 RESID 42 (V): C 175.994 175.994 175.820 0.174 RESID 42 (V): CA 60.742 60.742 60.528 0.214 RESID 42 (V): CB 32.741 32.741 31.737 1.004 RESID 42 (V): H 7.293 7.293 7.977 -0.684 RESID 43 (A): N 124.575 124.575 125.055 -0.480 RESID 43 (A): HA 4.326 4.326 3.941 0.385 RESID 43 (A): C 177.972 177.972 179.237 -1.265 RESID 43 (A): CA 53.078 53.078 56.018 -2.940 RESID 43 (A): CB 19.451 19.451 18.151 1.300 RESID 43 (A): H 7.626 7.626 8.335 -0.709 RESID 44 (D): N 119.810 119.810 117.304 2.506 RESID 44 (D): HA 4.060 4.060 4.290 -0.230 RESID 44 (D): C 179.346 179.346 177.662 1.684 RESID 44 (D): CA 58.324 58.324 56.666 1.657 RESID 44 (D): CB 31.932 31.932 40.158 -8.226 RESID 44 (D): H 8.002 8.002 8.825 -0.823 RESID 45 (R): N 123.564 123.564 118.602 4.962 RESID 45 (R): HA 3.769 3.769 4.291 -0.522 RESID 45 (R): C 177.492 177.492 178.289 -0.797 RESID 45 (R): CA 60.809 60.809 58.054 2.755 RESID 45 (R): CB 33.014 33.014 30.220 2.794 RESID 45 (R): H 8.611 8.611 7.529 1.082 RESID 46 (T): N 118.315 118.315 114.689 3.626 RESID 46 (T): HA 4.051 4.051 4.312 -0.261 RESID 46 (T): C 179.947 179.947 176.216 3.731 RESID 46 (T): CA 59.605 59.605 65.628 -6.023 RESID 46 (T): CB 32.375 32.375 69.359 -36.984 RESID 46 (T): H 8.182 8.182 7.722 0.460 RESID 47 (E): N 118.691 118.691 121.703 -3.012 RESID 47 (E): HA 4.022 4.022 4.144 -0.122 RESID 47 (E): C 179.758 179.758 178.846 0.912 RESID 47 (E): CB 29.199 29.199 29.621 -0.422 RESID 47 (E): H 8.117 8.117 7.678 0.439 RESID 48 (L): N 120.020 120.020 121.301 -1.281 RESID 48 (L): HA 3.759 3.759 4.053 -0.294 RESID 48 (L): C 177.474 177.474 178.680 -1.206 RESID 48 (L): CA 58.574 58.574 57.558 1.016 RESID 48 (L): CB 41.602 41.602 41.919 -0.317 RESID 48 (L): H 8.355 8.355 8.127 0.228 RESID 49 (A): N 120.164 120.164 121.356 -1.192 RESID 49 (A): HA 3.689 3.689 3.914 -0.225 RESID 49 (A): C 178.552 178.552 179.042 -0.490 RESID 49 (A): CA 56.129 56.129 55.281 0.848 RESID 49 (A): CB 17.636 17.636 18.011 -0.375 RESID 49 (A): H 8.224 8.224 7.703 0.521 RESID 50 (D): N 115.824 115.824 118.141 -2.317 RESID 50 (D): HA 4.418 4.418 4.321 0.097 RESID 50 (D): C 179.108 179.108 178.120 0.988 RESID 50 (D): CA 57.921 57.921 57.107 0.814 RESID 50 (D): CB 39.763 39.763 41.133 -1.370 RESID 50 (D): H 8.041 8.041 7.658 0.383 RESID 51 (H): N 117.866 117.866 119.952 -2.086 RESID 51 (H): HA 4.465 4.465 4.201 0.264 RESID 51 (H): CA 58.490 58.490 59.697 -1.208 RESID 51 (H): CB 28.065 28.065 30.301 -2.236 RESID 51 (H): H 8.541 8.541 8.085 0.456 RESID 52 (L): N 120.279 120.279 117.108 3.171 RESID 52 (L): HA 3.626 3.626 3.969 -0.343 RESID 52 (L): C 178.488 178.488 178.442 0.046 RESID 52 (L): CA 58.380 58.380 57.741 0.639 RESID 52 (L): CB 39.431 39.431 40.867 -1.436 RESID 52 (L): H 8.529 8.529 7.747 0.782 RESID 53 (I): N 119.478 119.478 118.405 1.073 RESID 53 (I): HA 3.439 3.439 3.798 -0.359 RESID 53 (I): C 178.798 178.798 178.334 0.464 RESID 53 (I): CA 64.985 64.985 64.659 0.326 RESID 53 (I): CB 37.653 37.653 37.368 0.285 RESID 53 (I): H 8.069 8.069 7.459 0.610 RESID 54 (Q): N 119.904 119.904 117.739 2.165 RESID 54 (Q): HA 4.020 4.020 4.015 0.005 RESID 54 (Q): C 177.668 177.668 177.274 0.394 RESID 54 (Q): CA 58.660 58.660 58.016 0.644 RESID 54 (Q): CB 28.489 28.489 28.437 0.052 RESID 54 (Q): H 8.382 8.382 7.642 0.740 RESID 55 (S): N 110.647 110.647 114.862 -4.215 RESID 55 (S): HA 4.353 4.353 3.754 0.599 RESID 55 (S): C 175.910 175.910 174.882 1.028 RESID 55 (S): CA 61.019 61.019 60.120 0.899 RESID 55 (S): CB 63.997 63.997 63.050 0.947 RESID 55 (S): H 7.623 7.623 7.099 0.524 RESID 56 (A): N 118.590 118.590 119.758 -1.168 RESID 56 (A): HA 4.725 4.725 4.494 0.231 RESID 56 (A): C 178.537 178.537 176.546 1.991 RESID 56 (A): CA 52.712 52.712 52.076 0.636 RESID 56 (A): CB 21.762 21.762 21.073 0.689 RESID 56 (A): H 7.908 7.908 7.488 0.420 RESID 57 (G): N 109.060 109.060 107.403 1.657 RESID 57 (G): C 174.410 174.410 174.110 0.300 RESID 57 (G): CA 44.231 44.231 44.690 -0.459 RESID 57 (G): H 7.996 7.996 7.414 0.582 RESID 58 (A): N 123.460 123.460 123.621 -0.161 RESID 58 (A): HA 4.006 4.006 4.074 -0.068 RESID 58 (A): C 177.285 177.285 178.938 -1.653 RESID 58 (A): CA 57.081 57.081 54.461 2.620 RESID 58 (A): CB 19.206 19.206 18.914 0.292 RESID 58 (A): H 8.710 8.710 8.613 0.097 RESID 59 (A): N 118.918 118.918 119.915 -0.997 RESID 59 (A): HA 2.947 2.947 4.142 -1.195 RESID 59 (A): C 181.017 181.017 179.863 1.154 RESID 59 (A): CA 55.393 55.393 54.823 0.570 RESID 59 (A): CB 18.030 18.030 18.034 -0.004 RESID 59 (A): H 8.272 8.272 8.728 -0.456 RESID 60 (S): N 112.905 112.905 115.208 -2.303 RESID 60 (S): HA 4.130 4.130 4.137 -0.007 RESID 60 (S): C 176.246 176.246 176.441 -0.195 RESID 60 (S): CA 60.601 60.601 61.962 -1.361 RESID 60 (S): CB 62.796 62.796 62.881 -0.085 RESID 60 (S): H 8.218 8.218 8.288 -0.070 RESID 61 (A): N 121.207 121.207 123.993 -2.786 RESID 61 (A): HA 4.156 4.156 4.164 -0.008 RESID 61 (A): C 179.639 179.639 179.778 -0.139 RESID 61 (A): CA 55.655 55.655 54.986 0.669 RESID 61 (A): CB 18.550 18.550 18.256 0.294 RESID 61 (A): H 8.583 8.583 7.507 1.076 RESID 62 (V): N 116.024 116.024 117.087 -1.063 RESID 62 (V): HA 3.673 3.673 3.700 -0.027 RESID 62 (V): C 177.567 177.567 178.206 -0.639 RESID 62 (V): CA 67.903 67.903 66.012 1.891 RESID 62 (V): CB 31.553 31.553 30.904 0.649 RESID 62 (V): H 7.517 7.517 7.969 -0.452 RESID 63 (T): N 117.797 117.797 115.371 2.426 RESID 63 (T): HA 4.318 4.318 4.239 0.079 RESID 63 (T): C 176.800 176.800 176.707 0.093 RESID 63 (T): CA 68.590 68.590 66.813 1.777 RESID 63 (T): CB 67.818 67.818 69.038 -1.220 RESID 63 (T): H 8.007 8.007 7.938 0.069 RESID 64 (K): N 121.300 121.300 122.212 -0.912 RESID 64 (K): HA 3.897 3.897 4.124 -0.227 RESID 64 (K): C 178.721 178.721 178.492 0.229 RESID 64 (K): CA 59.942 59.942 59.281 0.661 RESID 64 (K): CB 34.238 34.238 31.868 2.370 RESID 64 (K): H 8.771 8.771 7.968 0.803 RESID 65 (A): N 121.115 121.115 122.415 -1.300 RESID 65 (A): HA 4.052 4.052 4.345 -0.293 RESID 65 (A): C 178.759 178.759 179.832 -1.073 RESID 65 (A): CA 56.050 56.050 55.120 0.930 RESID 65 (A): CB 18.244 18.244 18.314 -0.070 RESID 65 (A): H 8.598 8.598 8.521 0.077 RESID 66 (I): N 118.735 118.735 118.179 0.556 RESID 66 (I): HA 3.649 3.649 3.859 -0.210 RESID 66 (I): C 177.252 177.252 177.878 -0.626 RESID 66 (I): CA 67.959 67.959 63.721 4.238 RESID 66 (I): CB 38.049 38.049 37.043 1.006 RESID 66 (I): H 8.657 8.657 7.725 0.932 RESID 67 (N): N 117.463 117.463 118.674 -1.211 RESID 67 (N): HA 4.407 4.407 4.529 -0.122 RESID 67 (N): C 178.095 178.095 177.885 0.210 RESID 67 (N): CA 56.569 56.569 56.383 0.186 RESID 67 (N): CB 38.381 38.381 38.251 0.130 RESID 67 (N): H 7.525 7.525 7.699 -0.174 RESID 68 (I): N 120.886 120.886 120.142 0.744 RESID 68 (I): HA 3.246 3.246 3.817 -0.571 RESID 68 (I): C 177.540 177.540 177.812 -0.272 RESID 68 (I): CA 66.216 66.216 65.114 1.102 RESID 68 (I): CB 37.416 37.416 38.342 -0.926 RESID 68 (I): H 8.170 8.170 8.010 0.160 RESID 69 (F): N 117.836 117.836 119.800 -1.964 RESID 69 (F): HA 4.398 4.398 3.868 0.530 RESID 69 (F): C 178.279 178.279 177.027 1.252 RESID 69 (F): CA 62.837 62.837 61.533 1.304 RESID 69 (F): CB 37.994 37.994 38.965 -0.971 RESID 69 (F): H 8.963 8.963 8.279 0.684 RESID 70 (Q): N 118.145 118.145 118.569 -0.424 RESID 70 (Q): HA 4.142 4.142 3.830 0.312 RESID 70 (Q): C 180.057 180.057 177.781 2.276 RESID 70 (Q): CA 59.786 59.786 58.486 1.300 RESID 70 (Q): CB 27.673 27.673 28.246 -0.573 RESID 70 (Q): H 8.480 8.480 8.317 0.163 RESID 71 (K): N 123.368 123.368 118.714 4.654 RESID 71 (K): HA 3.925 3.925 4.069 -0.144 RESID 71 (K): C 178.755 178.755 177.748 1.007 RESID 71 (K): CA 59.502 59.502 58.470 1.032 RESID 71 (K): CB 32.028 32.028 32.294 -0.266 RESID 71 (K): H 8.099 8.099 7.444 0.655 RESID 72 (L): N 117.830 117.830 117.941 -0.111 RESID 72 (L): HA 3.992 3.992 4.210 -0.218 RESID 72 (L): C 175.462 175.462 177.589 -2.127 RESID 72 (L): CA 55.069 55.069 56.242 -1.173 RESID 72 (L): CB 42.155 42.155 42.711 -0.556 RESID 72 (L): H 7.866 7.866 7.372 0.494 RESID 73 (N): N 113.996 113.996 115.492 -1.496 RESID 73 (N): HA 4.339 4.339 4.578 -0.239 RESID 73 (N): C 175.753 175.753 175.052 0.701 RESID 73 (N): CA 54.474 54.474 53.730 0.744 RESID 73 (N): CB 37.479 37.479 40.768 -3.289 RESID 73 (N): H 8.026 8.026 7.784 0.242 RESID 74 (Y): N 122.244 122.244 119.296 2.948 RESID 74 (Y): HA 5.277 5.277 4.890 0.387 RESID 74 (Y): C 177.548 177.548 175.465 2.083 RESID 74 (Y): CA 54.059 54.059 56.794 -2.735 RESID 74 (Y): CB 35.376 35.376 38.095 -2.719 RESID 74 (Y): H 8.613 8.613 7.270 1.343 RESID 75 (M): N 117.619 117.619 120.689 -3.070 RESID 75 (M): HA 4.275 4.275 4.033 0.242 RESID 75 (M): C 178.716 178.716 176.066 2.650 RESID 75 (M): CA 57.231 57.231 59.512 -2.281 RESID 75 (M): CB 30.304 30.304 32.155 -1.851 RESID 75 (M): H 7.722 7.722 8.017 -0.295 RESID 76 (H): N 117.559 117.559 118.961 -1.402 RESID 76 (H): HA 4.467 4.467 4.434 0.033 RESID 76 (H): CA 58.997 58.997 59.104 -0.107 RESID 76 (H): CB 27.437 27.437 29.853 -2.416 RESID 76 (H): H 8.865 8.865 8.473 0.392 RESID 77 (I): N 119.750 119.750 120.308 -0.558 RESID 77 (I): HA 3.584 3.584 3.725 -0.141 RESID 77 (I): C 177.168 177.168 177.966 -0.798 RESID 77 (I): CA 64.204 64.204 64.084 0.120 RESID 77 (I): CB 37.800 37.800 37.794 0.006 RESID 77 (I): H 7.356 7.356 7.925 -0.569 RESID 78 (A): N 120.662 120.662 121.735 -1.073 RESID 78 (A): HA 3.930 3.930 3.863 0.067 RESID 78 (A): C 178.936 178.936 178.648 0.288 RESID 78 (A): CA 56.421 56.421 55.547 0.874 RESID 78 (A): CB 18.987 18.987 18.121 0.866 RESID 78 (A): H 8.054 8.054 8.392 -0.338 RESID 79 (N): N 114.176 114.176 116.977 -2.801 RESID 79 (N): HA 4.444 4.444 4.702 -0.258 RESID 79 (N): C 177.625 177.625 177.353 0.272 RESID 79 (N): CA 56.051 56.051 55.690 0.361 RESID 79 (N): CB 38.224 38.224 38.097 0.127 RESID 79 (N): H 8.531 8.531 7.737 0.794 RESID 80 (A): N 123.670 123.670 121.823 1.847 RESID 80 (A): HA 4.128 4.128 4.129 -0.001 RESID 80 (A): C 180.727 180.727 179.587 1.140 RESID 80 (A): CA 55.162 55.162 54.437 0.725 RESID 80 (A): CB 18.262 18.262 18.777 -0.515 RESID 80 (A): H 7.822 7.822 7.548 0.274 RESID 81 (L): N 120.065 120.065 118.825 1.240 RESID 81 (L): HA 3.992 3.992 4.078 -0.086 RESID 81 (L): C 177.550 177.550 179.539 -1.989 RESID 81 (L): CA 57.873 57.873 57.031 0.842 RESID 81 (L): CB 42.339 42.339 40.874 1.464 RESID 81 (L): H 8.526 8.526 7.547 0.979 RESID 82 (E): N 119.844 119.844 118.580 1.264 RESID 82 (E): HA 3.995 3.995 3.971 0.024 RESID 82 (E): C 178.510 178.510 178.623 -0.113 RESID 82 (E): CA 59.671 59.671 59.126 0.545 RESID 82 (E): CB 28.804 28.804 28.614 0.190 RESID 82 (E): H 8.429 8.429 8.716 -0.287 RESID 83 (E): N 118.585 118.585 121.069 -2.484 RESID 83 (E): HA 4.054 4.054 4.064 -0.010 RESID 83 (E): C 179.516 179.516 178.496 1.020 RESID 83 (E): CA 59.904 59.904 58.682 1.222 RESID 83 (E): CB 28.959 28.959 29.342 -0.383 RESID 83 (E): H 8.138 8.138 7.790 0.348 RESID 84 (K): N 119.135 119.135 119.426 -0.291 RESID 84 (K): HA 4.120 4.120 4.063 0.057 RESID 84 (K): CA 59.708 59.708 58.928 0.780 RESID 84 (K): H 8.690 8.690 7.860 0.830 RESID 85 (K): N 118.012 118.012 119.407 -1.395 RESID 85 (K): HA 4.457 4.457 4.035 0.422 RESID 85 (K): H 8.109 8.109 7.876 0.233 RESID 86 (K): N 119.839 119.839 118.590 1.249 RESID 86 (K): HA 3.918 3.918 4.142 -0.224 RESID 86 (K): CA 63.298 63.298 59.277 4.021 RESID 86 (K): H 8.577 8.577 7.647 0.930 RESID 87 (E): N 119.674 119.674 118.200 1.474 RESID 87 (E): HA 3.991 3.991 4.144 -0.153 RESID 87 (E): CA 59.239 59.239 58.351 0.888 RESID 87 (E): CB 29.112 29.112 29.786 -0.674 RESID 87 (E): H 8.402 8.402 7.723 0.680 RESID 88 (A): N 121.869 121.869 122.144 -0.275 RESID 88 (A): HA 4.082 4.082 3.693 0.389 RESID 88 (A): C 179.999 179.999 179.652 0.347 RESID 88 (A): CA 54.938 54.938 54.752 0.186 RESID 88 (A): CB 18.417 18.417 17.371 1.046 RESID 88 (A): H 8.043 8.043 7.352 0.691 RESID 89 (E): N 115.931 115.931 118.202 -2.271 RESID 89 (E): HA 4.004 4.004 3.962 0.042 RESID 89 (E): C 178.454 178.454 179.030 -0.576 RESID 89 (E): CA 58.394 58.394 59.237 -0.843 RESID 89 (E): CB 29.144 29.144 29.165 -0.021 RESID 89 (E): H 8.058 8.058 7.842 0.216 RESID 90 (R): N 119.607 119.607 116.088 3.519 RESID 90 (R): HA 4.183 4.183 4.199 -0.016 RESID 90 (R): C 177.870 177.870 177.978 -0.108 RESID 90 (R): CA 58.265 58.265 58.130 0.134 RESID 90 (R): CB 30.249 30.249 29.810 0.439 RESID 90 (R): H 7.791 7.791 7.689 0.102 RESID 91 (K): N 118.638 118.638 120.731 -2.093 RESID 91 (K): HA 4.197 4.197 4.101 0.096 RESID 91 (K): C 177.087 177.087 178.618 -1.531 RESID 91 (K): CA 57.606 57.606 59.096 -1.490 RESID 91 (K): CB 32.620 32.620 32.324 0.296 RESID 91 (K): H 7.709 7.709 7.348 0.361 RESID 92 (L): N 119.640 119.640 117.906 1.734 RESID 92 (L): HA 4.329 4.329 4.220 0.109 RESID 92 (L): C 177.464 177.464 177.908 -0.444 RESID 92 (L): CA 55.618 55.618 56.487 -0.869 RESID 92 (L): CB 42.355 42.355 42.005 0.350 RESID 92 (L): H 7.766 7.766 7.650 0.116 RESID 93 (M): N 119.121 119.121 117.934 1.187 RESID 93 (M): HA 4.570 4.570 4.488 0.082 RESID 93 (M): C 176.224 176.224 177.016 -0.792 RESID 93 (M): CA 55.648 55.648 56.227 -0.579 RESID 93 (M): CB 32.978 32.978 33.969 -0.991 RESID 93 (M): H 7.973 7.973 7.416 0.557 RESID 94 (T): N 114.125 114.125 117.003 -2.878 RESID 94 (T): HA 4.375 4.375 4.106 0.269 RESID 94 (T): C 173.550 173.550 173.719 -0.169 RESID 94 (T): CA 61.682 61.682 64.038 -2.356 RESID 94 (T): CB 70.027 70.027 69.359 0.668 RESID 94 (T): H 8.025 8.025 7.736 0.289 N HA C CA CB H RESID 3 (S): -2.430 0.041 -0.179 0.055 0.039 -0.337 RESID 4 (E): 0.948 -0.060 ----- 0.622 -1.263 0.286 RESID 5 (Y): -0.796 0.306 ----- -0.340 -0.706 0.647 RESID 6 (R): 1.883 -0.055 -0.613 1.524 0.689 0.139 RESID 7 (E): -4.613 0.056 -0.273 -0.005 -0.625 0.308 RESID 8 (M): -0.641 0.176 -1.108 1.932 0.327 0.496 RESID 9 (L): 2.522 0.135 -0.511 1.125 0.722 0.602 RESID 10 (L): 1.456 -0.031 -3.110 1.252 1.309 0.545 RESID 11 (L): -0.936 0.129 0.835 -0.048 0.995 0.933 RESID 12 (T): -0.221 0.150 -0.902 1.456 0.253 -0.367 RESID 13 (G): 16.028 ----- -2.941 1.042 ----- -0.705 RESID 14 (L): -0.992 -0.205 0.127 0.404 0.761 1.333 RESID 15 (D): -1.172 -0.080 -0.733 -0.477 -3.165 1.038 RESID 16 (H): -2.316 0.032 ----- 0.017 -0.642 -0.111 RESID 17 (I): -2.346 0.236 1.423 0.818 -1.214 -0.239 RESID 18 (T): 5.073 -0.189 -0.661 1.060 0.200 0.444 RESID 19 (E): -1.157 -0.047 ----- -0.375 -0.353 0.064 RESID 20 (E): ----- 0.038 0.464 0.462 0.061 ----- RESID 21 (E): 1.360 0.026 0.182 0.908 0.531 -0.018 RESID 22 (L): 0.419 -0.019 0.182 -0.482 -0.356 0.959 RESID 23 (K): 2.125 -0.017 0.715 0.967 0.276 -0.374 RESID 24 (R): -0.936 0.070 -0.323 -0.163 -0.382 -0.106 RESID 25 (F): -0.138 -0.507 0.097 1.334 0.327 0.641 RESID 26 (K): -1.052 0.025 -1.947 1.250 0.795 0.940 RESID 27 (Y): -2.548 -0.060 1.475 0.077 -1.078 -0.456 RESID 28 (F): -1.280 0.146 2.288 0.083 0.440 -0.016 RESID 29 (A): 3.011 -0.211 0.065 1.367 -1.880 0.858 RESID 30 (L): -2.820 -0.805 1.781 4.902 2.486 -0.284 RESID 31 (T): 11.623 0.136 0.678 0.266 -0.434 -0.798 RESID 32 (E): 0.378 0.022 -0.730 0.309 1.858 -0.621 RESID 33 (F): -3.551 0.071 ----- -1.200 1.382 0.822 RESID 34 (Q): ----- 0.356 -0.035 0.202 -0.786 0.003 RESID 35 (I): -1.289 0.396 -1.954 -1.601 2.891 -0.646 RESID 36 (A): -3.846 -0.087 0.804 0.028 -0.414 -0.131 RESID 37 (R): -0.751 -0.268 ----- 1.400 0.579 -0.028 RESID 38 (S): -4.036 -0.152 2.146 -0.734 0.046 0.051 RESID 39 (T): 2.937 -0.298 -0.799 0.479 0.397 -0.352 RESID 40 (L): -2.960 0.094 -0.480 -1.517 0.780 -0.050 RESID 41 (D): 0.539 0.078 -0.366 -0.405 -1.622 0.344 RESID 42 (V): 1.602 -0.243 0.174 0.214 1.004 -0.684 RESID 43 (A): -0.480 0.385 -1.265 -2.940 1.300 -0.709 RESID 44 (D): 2.506 -0.230 1.684 1.657 -8.226 -0.823 RESID 45 (R): 4.962 -0.522 -0.797 2.755 2.794 1.082 RESID 46 (T): 3.626 -0.261 3.731 -6.023 -36.984 0.460 RESID 47 (E): -3.012 -0.122 0.912 ----- -0.422 0.439 RESID 48 (L): -1.281 -0.294 -1.206 1.016 -0.317 0.228 RESID 49 (A): -1.192 -0.225 -0.490 0.848 -0.375 0.521 RESID 50 (D): -2.317 0.097 0.988 0.814 -1.370 0.383 RESID 51 (H): -2.086 0.264 ----- -1.208 -2.236 0.456 RESID 52 (L): 3.171 -0.343 0.046 0.639 -1.436 0.782 RESID 53 (I): 1.073 -0.359 0.464 0.326 0.285 0.610 RESID 54 (Q): 2.165 0.005 0.394 0.644 0.052 0.740 RESID 55 (S): -4.215 0.599 1.028 0.899 0.947 0.524 RESID 56 (A): -1.168 0.231 1.991 0.636 0.689 0.420 RESID 57 (G): 1.657 ----- 0.300 -0.459 ----- 0.582 RESID 58 (A): -0.161 -0.068 -1.653 2.620 0.292 0.097 RESID 59 (A): -0.997 -1.195 1.154 0.570 -0.004 -0.456 RESID 60 (S): -2.303 -0.007 -0.195 -1.361 -0.085 -0.070 RESID 61 (A): -2.786 -0.008 -0.139 0.669 0.294 1.076 RESID 62 (V): -1.063 -0.027 -0.639 1.891 0.649 -0.452 RESID 63 (T): 2.426 0.079 0.093 1.777 -1.220 0.069 RESID 64 (K): -0.912 -0.227 0.229 0.661 2.370 0.803 RESID 65 (A): -1.300 -0.293 -1.073 0.930 -0.070 0.077 RESID 66 (I): 0.556 -0.210 -0.626 4.238 1.006 0.932 RESID 67 (N): -1.211 -0.122 0.210 0.186 0.130 -0.174 RESID 68 (I): 0.744 -0.571 -0.272 1.102 -0.926 0.160 RESID 69 (F): -1.964 0.530 1.252 1.304 -0.971 0.684 RESID 70 (Q): -0.424 0.312 2.276 1.300 -0.573 0.163 RESID 71 (K): 4.654 -0.144 1.007 1.032 -0.266 0.655 RESID 72 (L): -0.111 -0.218 -2.127 -1.173 -0.556 0.494 RESID 73 (N): -1.496 -0.239 0.701 0.744 -3.289 0.242 RESID 74 (Y): 2.948 0.387 2.083 -2.735 -2.719 1.343 RESID 75 (M): -3.070 0.242 2.650 -2.281 -1.851 -0.295 RESID 76 (H): -1.402 0.033 ----- -0.107 -2.416 0.392 RESID 77 (I): -0.558 -0.141 -0.798 0.120 0.006 -0.569 RESID 78 (A): -1.073 0.067 0.288 0.874 0.866 -0.338 RESID 79 (N): -2.801 -0.258 0.272 0.361 0.127 0.794 RESID 80 (A): 1.847 -0.001 1.140 0.725 -0.515 0.274 RESID 81 (L): 1.240 -0.086 -1.989 0.842 1.464 0.979 RESID 82 (E): 1.264 0.024 -0.113 0.545 0.190 -0.287 RESID 83 (E): -2.484 -0.010 1.020 1.222 -0.383 0.348 RESID 84 (K): -0.291 0.057 ----- 0.780 ----- 0.830 RESID 85 (K): -1.395 0.422 ----- ----- ----- 0.233 RESID 86 (K): 1.249 -0.224 ----- 4.021 ----- 0.930 RESID 87 (E): 1.474 -0.153 ----- 0.888 -0.674 0.680 RESID 88 (A): -0.275 0.389 0.347 0.186 1.046 0.691 RESID 89 (E): -2.271 0.042 -0.576 -0.843 -0.021 0.216 RESID 90 (R): 3.519 -0.016 -0.108 0.134 0.439 0.102 RESID 91 (K): -2.093 0.096 -1.531 -1.490 0.296 0.361 RESID 92 (L): 1.734 0.109 -0.444 -0.869 0.350 0.116 RESID 93 (M): 1.187 0.082 -0.792 -0.579 -0.991 0.557 RESID 94 (T): -2.878 0.269 -0.169 -2.356 0.668 0.289 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 91 Average Difference: -0.007 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 95 Average Difference: 0.023 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 81 Average Difference: -0.069 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 91 Average Difference: -0.382 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 4.200 ppm Count: 88 Average Difference: 0.552 +/- 4.187 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 92 Average Difference: -0.242 +/- 0.524 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 124.110 -4.342 RESID 2 (E): HA 4.020 4.020 4.122 -0.102 RESID 2 (E): C 178.535 178.535 177.234 1.301 RESID 2 (E): CA 60.749 60.749 59.099 1.650 RESID 2 (E): CB 29.107 29.107 29.517 -0.410 RESID 2 (E): H 8.426 8.426 9.032 -0.606 RESID 3 (S): N 113.553 113.553 115.781 -2.228 RESID 3 (S): HA 4.235 4.235 4.222 0.013 RESID 3 (S): C 176.578 176.578 176.511 0.067 RESID 3 (S): CA 61.448 61.448 61.332 0.116 RESID 3 (S): CB 62.746 62.746 62.282 0.464 RESID 3 (S): H 8.151 8.151 8.487 -0.336 RESID 4 (E): N 122.599 122.599 121.766 0.833 RESID 4 (E): HA 4.077 4.077 4.127 -0.050 RESID 4 (E): CA 59.416 59.416 58.966 0.450 RESID 4 (E): CB 28.261 28.261 29.562 -1.301 RESID 4 (E): H 8.051 8.051 7.787 0.264 RESID 5 (Y): N 119.991 119.991 120.285 -0.294 RESID 5 (Y): HA 4.472 4.472 4.219 0.253 RESID 5 (Y): CA 60.913 60.913 61.093 -0.180 RESID 5 (Y): CB 37.953 37.953 38.480 -0.527 RESID 5 (Y): H 8.339 8.339 7.418 0.921 RESID 6 (R): N 120.010 120.010 117.778 2.232 RESID 6 (R): HA 3.759 3.759 3.820 -0.061 RESID 6 (R): C 177.365 177.365 178.218 -0.853 RESID 6 (R): CA 60.661 60.661 59.239 1.422 RESID 6 (R): CB 30.338 30.338 29.660 0.678 RESID 6 (R): H 8.202 8.202 8.132 0.070 RESID 7 (E): N 116.287 116.287 121.087 -4.800 RESID 7 (E): HA 4.050 4.050 4.054 -0.004 RESID 7 (E): C 178.544 178.544 178.185 0.359 RESID 7 (E): CA 59.414 59.414 59.007 0.407 RESID 7 (E): CB 29.023 29.023 29.744 -0.721 RESID 7 (E): H 8.165 8.165 7.838 0.327 RESID 8 (M): N 116.181 116.181 119.760 -3.579 RESID 8 (M): HA 4.411 4.411 4.063 0.348 RESID 8 (M): C 177.616 177.616 177.829 -0.213 RESID 8 (M): CA 59.067 59.067 59.187 -0.120 RESID 8 (M): CB 32.089 32.089 32.682 -0.593 RESID 8 (M): H 8.168 8.168 7.850 0.318 RESID 9 (L): N 122.056 122.056 118.750 3.306 RESID 9 (L): HA 3.981 3.981 3.915 0.066 RESID 9 (L): C 177.211 177.211 177.876 -0.665 RESID 9 (L): CA 58.501 58.501 57.219 1.282 RESID 9 (L): CB 42.298 42.298 41.678 0.620 RESID 9 (L): H 7.883 7.883 7.412 0.471 RESID 10 (L): N 117.952 117.952 117.359 0.593 RESID 10 (L): HA 3.954 3.954 3.913 0.041 RESID 10 (L): C 176.132 176.132 179.090 -2.958 RESID 10 (L): CA 58.392 58.392 56.761 1.631 RESID 10 (L): CB 43.732 43.732 41.530 2.202 RESID 10 (L): H 8.011 8.011 7.247 0.764 RESID 11 (L): N 116.301 116.301 117.823 -1.522 RESID 11 (L): HA 4.150 4.150 4.057 0.093 RESID 11 (L): C 179.384 179.384 179.166 0.218 RESID 11 (L): CA 57.940 57.940 57.721 0.219 RESID 11 (L): CB 41.667 41.667 40.410 1.257 RESID 11 (L): H 8.916 8.916 8.054 0.862 RESID 12 (T): N 112.429 112.429 116.221 -3.792 RESID 12 (T): HA 4.148 4.148 3.883 0.265 RESID 12 (T): C 174.055 174.055 175.990 -1.935 RESID 12 (T): CA 65.127 65.127 66.298 -1.171 RESID 12 (T): CB 68.421 68.421 68.344 0.077 RESID 12 (T): H 7.753 7.753 7.769 -0.016 RESID 13 (G): N 124.320 124.320 108.306 16.014 RESID 13 (G): C 173.259 173.259 175.429 -2.170 RESID 13 (G): CA 46.434 46.434 45.898 0.536 RESID 13 (G): H 7.019 7.019 7.770 -0.751 RESID 14 (L): N 121.922 121.922 120.807 1.115 RESID 14 (L): HA 3.916 3.916 4.095 -0.179 RESID 14 (L): C 178.842 178.842 178.639 0.203 RESID 14 (L): CA 58.050 58.050 57.161 0.889 RESID 14 (L): CB 41.826 41.826 41.026 0.800 RESID 14 (L): H 8.941 8.941 7.385 1.556 RESID 15 (D): N 115.417 115.417 115.542 -0.125 RESID 15 (D): HA 4.499 4.499 4.623 -0.124 RESID 15 (D): C 175.905 175.905 176.434 -0.529 RESID 15 (D): CA 54.805 54.805 55.935 -1.131 RESID 15 (D): CB 37.826 37.826 40.691 -2.865 RESID 15 (D): H 9.012 9.012 7.918 1.094 RESID 16 (H): N 114.840 114.840 116.501 -1.661 RESID 16 (H): HA 4.734 4.734 4.671 0.063 RESID 16 (H): CA 55.572 55.572 56.364 -0.792 RESID 16 (H): CB 29.222 29.222 31.619 -2.397 RESID 16 (H): H 7.807 7.807 7.715 0.092 RESID 17 (I): N 111.347 111.347 116.469 -5.122 RESID 17 (I): HA 4.961 4.961 4.642 0.319 RESID 17 (I): C 176.154 176.154 175.125 1.029 RESID 17 (I): CA 59.512 59.512 59.633 -0.121 RESID 17 (I): CB 39.674 39.674 39.950 -0.276 RESID 17 (I): H 7.041 7.041 7.771 -0.730 RESID 18 (T): N 114.804 114.804 110.010 4.794 RESID 18 (T): HA 4.384 4.384 4.496 -0.112 RESID 18 (T): C 174.991 174.991 175.804 -0.813 RESID 18 (T): CA 61.063 61.063 60.280 0.783 RESID 18 (T): CB 71.227 71.227 70.564 0.663 RESID 18 (T): H 8.672 8.672 8.293 0.379 RESID 19 (E): N 119.385 119.385 119.962 -0.577 RESID 19 (E): HA 4.032 4.032 4.016 0.016 RESID 19 (E): CA 59.872 59.872 60.215 -0.343 RESID 19 (E): CB 28.951 28.951 28.907 0.044 RESID 19 (E): H 8.886 8.886 8.823 0.063 RESID 20 (E): HA 4.090 4.090 4.037 0.053 RESID 20 (E): C 179.664 179.664 179.001 0.663 RESID 20 (E): CA 59.595 59.595 59.230 0.365 RESID 20 (E): CB 29.043 29.043 28.971 0.072 RESID 21 (E): N 120.346 120.346 119.178 1.168 RESID 21 (E): HA 4.270 4.270 4.231 0.039 RESID 21 (E): C 179.079 179.079 179.189 -0.110 RESID 21 (E): CA 58.518 58.518 58.155 0.363 RESID 21 (E): CB 29.885 29.885 29.263 0.622 RESID 21 (E): H 7.611 7.611 7.717 -0.106 RESID 22 (L): N 122.508 122.508 121.492 1.016 RESID 22 (L): HA 4.132 4.132 4.256 -0.124 RESID 22 (L): C 178.698 178.698 178.307 0.391 RESID 22 (L): CA 57.861 57.861 57.752 0.109 RESID 22 (L): CB 41.720 41.720 42.108 -0.388 RESID 22 (L): H 9.016 9.016 7.850 1.166 RESID 23 (K): N 119.162 119.162 119.297 -0.135 RESID 23 (K): HA 3.986 3.986 4.132 -0.146 RESID 23 (K): C 179.624 179.624 179.140 0.484 RESID 23 (K): CA 60.691 60.691 59.372 1.319 RESID 23 (K): CB 32.394 32.394 32.358 0.036 RESID 23 (K): H 7.777 7.777 8.019 -0.242 RESID 24 (R): N 119.502 119.502 119.055 0.447 RESID 24 (R): HA 4.201 4.201 4.128 0.073 RESID 24 (R): C 178.260 178.260 178.740 -0.480 RESID 24 (R): CA 59.232 59.232 59.222 0.010 RESID 24 (R): CB 29.794 29.794 30.316 -0.522 RESID 24 (R): H 7.397 7.397 7.833 -0.436 RESID 25 (F): N 120.567 120.567 121.079 -0.512 RESID 25 (F): HA 3.868 3.868 4.347 -0.479 RESID 25 (F): C 177.302 177.302 176.898 0.404 RESID 25 (F): CA 62.181 62.181 62.125 0.056 RESID 25 (F): CB 39.543 39.543 39.241 0.302 RESID 25 (F): H 8.798 8.798 8.469 0.329 RESID 26 (K): N 117.901 117.901 118.236 -0.335 RESID 26 (K): HA 3.674 3.674 3.878 -0.204 RESID 26 (K): C 177.118 177.118 179.190 -2.072 RESID 26 (K): CA 60.962 60.962 59.297 1.665 RESID 26 (K): CB 33.039 33.039 32.355 0.684 RESID 26 (K): H 8.841 8.841 7.889 0.952 RESID 27 (Y): N 118.480 118.480 121.664 -3.184 RESID 27 (Y): HA 4.156 4.156 4.155 0.001 RESID 27 (Y): C 178.460 178.460 177.128 1.332 RESID 27 (Y): CA 61.457 61.457 61.429 0.028 RESID 27 (Y): CB 37.747 37.747 38.566 -0.819 RESID 27 (Y): H 7.645 7.645 7.536 0.109 RESID 28 (F): N 117.525 117.525 117.114 0.411 RESID 28 (F): HA 4.246 4.246 4.108 0.138 RESID 28 (F): C 178.827 178.827 176.984 1.843 RESID 28 (F): CA 60.802 60.802 61.066 -0.264 RESID 28 (F): CB 40.077 40.077 39.017 1.060 RESID 28 (F): H 7.741 7.741 8.144 -0.403 RESID 29 (A): N 123.372 123.372 120.298 3.074 RESID 29 (A): HA 3.973 3.973 4.178 -0.205 RESID 29 (A): C 178.340 178.340 178.140 0.200 RESID 29 (A): CA 55.322 55.322 53.905 1.417 RESID 29 (A): CB 17.204 17.204 18.936 -1.732 RESID 29 (A): H 8.840 8.840 7.801 1.039 RESID 30 (L): N 117.039 117.039 119.798 -2.759 RESID 30 (L): HA 4.039 4.039 4.855 -0.816 RESID 30 (L): C 178.373 178.373 176.657 1.716 RESID 30 (L): CA 58.344 58.344 54.172 4.173 RESID 30 (L): CB 41.927 41.927 40.495 1.432 RESID 30 (L): H 7.443 7.443 7.527 -0.084 RESID 31 (T): N 125.874 125.874 114.518 11.356 RESID 31 (T): HA 4.228 4.228 4.149 0.079 RESID 31 (T): C 176.282 176.282 175.572 0.710 RESID 31 (T): CA 63.328 63.328 63.335 -0.007 RESID 31 (T): CB 69.170 69.170 69.599 -0.429 RESID 31 (T): H 7.014 7.014 7.821 -0.807 RESID 32 (E): N 120.558 120.558 119.765 0.793 RESID 32 (E): HA 4.152 4.152 4.240 -0.088 RESID 32 (E): C 175.968 175.968 176.647 -0.679 RESID 32 (E): CA 57.781 57.781 57.201 0.580 RESID 32 (E): CB 31.061 31.061 29.191 1.870 RESID 32 (E): H 7.808 7.808 8.438 -0.630 RESID 33 (F): N 114.045 114.045 117.771 -3.726 RESID 33 (F): HA 4.470 4.470 4.500 -0.030 RESID 33 (F): CA 57.498 57.498 58.993 -1.495 RESID 33 (F): CB 40.543 40.543 39.055 1.488 RESID 33 (F): H 8.390 8.390 7.758 0.632 RESID 34 (Q): HA 4.270 4.270 3.979 0.291 RESID 34 (Q): C 174.516 174.516 175.431 -0.915 RESID 34 (Q): CA 56.154 56.154 56.014 0.140 RESID 34 (Q): CB 26.321 26.321 26.505 -0.184 RESID 34 (Q): H 7.968 7.968 8.222 -0.254 RESID 35 (I): N 119.653 119.653 118.918 0.735 RESID 35 (I): HA 4.371 4.371 3.930 0.441 RESID 35 (I): C 173.592 173.592 175.799 -2.207 RESID 35 (I): CA 59.410 59.410 61.425 -2.015 RESID 35 (I): CB 41.757 41.757 38.902 2.855 RESID 35 (I): H 7.455 7.455 8.020 -0.565 RESID 36 (A): N 126.668 126.668 129.458 -2.790 RESID 36 (A): HA 4.268 4.268 4.300 -0.032 RESID 36 (A): C 178.784 178.784 178.087 0.697 RESID 36 (A): CA 52.182 52.182 52.510 -0.328 RESID 36 (A): CB 19.265 19.265 19.629 -0.364 RESID 36 (A): H 8.238 8.238 8.284 -0.046 RESID 37 (R): N 123.068 123.068 124.032 -0.964 RESID 37 (R): HA 3.816 3.816 4.013 -0.197 RESID 37 (R): CA 59.838 59.838 58.250 1.588 RESID 37 (R): CB 29.932 29.932 29.734 0.198 RESID 37 (R): H 8.820 8.820 8.847 -0.027 RESID 38 (S): N 112.348 112.348 115.219 -2.871 RESID 38 (S): HA 4.178 4.178 4.316 -0.138 RESID 38 (S): C 178.315 178.315 175.986 2.329 RESID 38 (S): CA 60.772 60.772 61.317 -0.545 RESID 38 (S): CB 62.061 62.061 61.972 0.089 RESID 38 (S): H 8.517 8.517 8.464 0.053 RESID 39 (T): N 117.311 117.311 113.779 3.532 RESID 39 (T): HA 4.025 4.025 4.118 -0.093 RESID 39 (T): C 175.203 175.203 175.793 -0.590 RESID 39 (T): CA 64.904 64.904 64.136 0.768 RESID 39 (T): CB 68.726 68.726 68.402 0.324 RESID 39 (T): H 7.231 7.231 7.552 -0.321 RESID 40 (L): N 118.713 118.713 121.065 -2.352 RESID 40 (L): HA 4.031 4.031 3.979 0.052 RESID 40 (L): C 177.743 177.743 177.988 -0.245 RESID 40 (L): CA 56.063 56.063 57.182 -1.119 RESID 40 (L): CB 42.294 42.294 41.408 0.886 RESID 40 (L): H 7.552 7.552 7.469 0.083 RESID 41 (D): N 119.468 119.468 119.299 0.169 RESID 41 (D): HA 4.497 4.497 4.418 0.079 RESID 41 (D): C 177.111 177.111 177.537 -0.426 RESID 41 (D): CA 56.594 56.594 56.667 -0.073 RESID 41 (D): CB 39.954 39.954 41.531 -1.577 RESID 41 (D): H 8.153 8.153 7.648 0.505 RESID 42 (V): N 111.960 111.960 111.537 0.423 RESID 42 (V): HA 4.328 4.328 4.580 -0.252 RESID 42 (V): C 175.994 175.994 176.034 -0.040 RESID 42 (V): CA 60.742 60.742 60.399 0.343 RESID 42 (V): CB 32.741 32.741 32.064 0.677 RESID 42 (V): H 7.293 7.293 7.566 -0.273 RESID 43 (A): N 124.575 124.575 125.282 -0.707 RESID 43 (A): HA 4.326 4.326 3.924 0.402 RESID 43 (A): C 177.972 177.972 178.954 -0.982 RESID 43 (A): CA 53.078 53.078 55.985 -2.907 RESID 43 (A): CB 19.451 19.451 18.439 1.012 RESID 43 (A): H 7.626 7.626 7.993 -0.367 RESID 44 (D): N 119.810 119.810 117.478 2.332 RESID 44 (D): HA 4.060 4.060 4.269 -0.209 RESID 44 (D): C 179.346 179.346 177.884 1.462 RESID 44 (D): CA 58.324 58.324 56.715 1.609 RESID 44 (D): CB 31.932 31.932 40.058 -8.126 RESID 44 (D): H 8.002 8.002 8.836 -0.834 RESID 45 (R): N 123.564 123.564 118.571 4.993 RESID 45 (R): HA 3.769 3.769 4.302 -0.533 RESID 45 (R): C 177.492 177.492 178.545 -1.053 RESID 45 (R): CA 60.809 60.809 58.099 2.710 RESID 45 (R): CB 33.014 33.014 30.489 2.525 RESID 45 (R): H 8.611 8.611 7.585 1.026 RESID 46 (T): N 118.315 118.315 111.731 6.584 RESID 46 (T): HA 4.051 4.051 4.318 -0.267 RESID 46 (T): C 179.947 179.947 176.538 3.409 RESID 46 (T): CA 59.605 59.605 65.045 -5.440 RESID 46 (T): CB 32.375 32.375 69.133 -36.758 RESID 46 (T): H 8.182 8.182 7.811 0.371 RESID 47 (E): N 118.691 118.691 121.886 -3.195 RESID 47 (E): HA 4.022 4.022 4.228 -0.206 RESID 47 (E): C 179.758 179.758 178.937 0.821 RESID 47 (E): CB 29.199 29.199 29.163 0.036 RESID 47 (E): H 8.117 8.117 7.723 0.394 RESID 48 (L): N 120.020 120.020 121.770 -1.750 RESID 48 (L): HA 3.759 3.759 4.000 -0.241 RESID 48 (L): C 177.474 177.474 178.766 -1.292 RESID 48 (L): CA 58.574 58.574 58.031 0.543 RESID 48 (L): CB 41.602 41.602 41.776 -0.174 RESID 48 (L): H 8.355 8.355 8.268 0.087 RESID 49 (A): N 120.164 120.164 120.727 -0.563 RESID 49 (A): HA 3.689 3.689 3.852 -0.163 RESID 49 (A): C 178.552 178.552 179.314 -0.762 RESID 49 (A): CA 56.129 56.129 55.379 0.750 RESID 49 (A): CB 17.636 17.636 17.841 -0.205 RESID 49 (A): H 8.224 8.224 7.619 0.605 RESID 50 (D): N 115.824 115.824 118.408 -2.584 RESID 50 (D): HA 4.418 4.418 4.357 0.061 RESID 50 (D): C 179.108 179.108 178.160 0.948 RESID 50 (D): CA 57.921 57.921 57.155 0.766 RESID 50 (D): CB 39.763 39.763 40.988 -1.225 RESID 50 (D): H 8.041 8.041 7.608 0.433 RESID 51 (H): N 117.866 117.866 120.323 -2.457 RESID 51 (H): HA 4.465 4.465 4.423 0.042 RESID 51 (H): CA 58.490 58.490 59.444 -0.954 RESID 51 (H): CB 28.065 28.065 30.429 -2.364 RESID 51 (H): H 8.541 8.541 8.235 0.306 RESID 52 (L): N 120.279 120.279 117.956 2.323 RESID 52 (L): HA 3.626 3.626 3.898 -0.272 RESID 52 (L): C 178.488 178.488 179.184 -0.696 RESID 52 (L): CA 58.380 58.380 57.726 0.654 RESID 52 (L): CB 39.431 39.431 41.006 -1.575 RESID 52 (L): H 8.529 8.529 8.318 0.211 RESID 53 (I): N 119.478 119.478 119.298 0.180 RESID 53 (I): HA 3.439 3.439 3.857 -0.418 RESID 53 (I): C 178.798 178.798 178.270 0.528 RESID 53 (I): CA 64.985 64.985 62.501 2.485 RESID 53 (I): CB 37.653 37.653 36.374 1.279 RESID 53 (I): H 8.069 8.069 7.558 0.511 RESID 54 (Q): N 119.904 119.904 117.145 2.759 RESID 54 (Q): HA 4.020 4.020 3.951 0.069 RESID 54 (Q): C 177.668 177.668 177.729 -0.061 RESID 54 (Q): CA 58.660 58.660 57.925 0.735 RESID 54 (Q): CB 28.489 28.489 28.088 0.401 RESID 54 (Q): H 8.382 8.382 7.644 0.738 RESID 55 (S): N 110.647 110.647 114.850 -4.203 RESID 55 (S): HA 4.353 4.353 4.296 0.057 RESID 55 (S): C 175.910 175.910 174.996 0.914 RESID 55 (S): CA 61.019 61.019 60.894 0.126 RESID 55 (S): CB 63.997 63.997 63.101 0.896 RESID 55 (S): H 7.623 7.623 7.671 -0.048 RESID 56 (A): N 118.590 118.590 120.226 -1.636 RESID 56 (A): HA 4.725 4.725 4.474 0.251 RESID 56 (A): C 178.537 178.537 176.601 1.936 RESID 56 (A): CA 52.712 52.712 52.183 0.529 RESID 56 (A): CB 21.762 21.762 20.735 1.027 RESID 56 (A): H 7.908 7.908 7.739 0.169 RESID 57 (G): N 109.060 109.060 105.726 3.334 RESID 57 (G): C 174.410 174.410 173.293 1.117 RESID 57 (G): CA 44.231 44.231 44.861 -0.630 RESID 57 (G): H 7.996 7.996 7.530 0.466 RESID 58 (A): N 123.460 123.460 122.723 0.737 RESID 58 (A): HA 4.006 4.006 4.078 -0.072 RESID 58 (A): C 177.285 177.285 179.287 -2.002 RESID 58 (A): CA 57.081 57.081 55.117 1.964 RESID 58 (A): CB 19.206 19.206 19.037 0.169 RESID 58 (A): H 8.710 8.710 8.465 0.245 RESID 59 (A): N 118.918 118.918 119.528 -0.610 RESID 59 (A): HA 2.947 2.947 4.141 -1.194 RESID 59 (A): C 181.017 181.017 179.827 1.190 RESID 59 (A): CA 55.393 55.393 54.684 0.709 RESID 59 (A): CB 18.030 18.030 18.166 -0.136 RESID 59 (A): H 8.272 8.272 8.610 -0.338 RESID 60 (S): N 112.905 112.905 115.637 -2.732 RESID 60 (S): HA 4.130 4.130 4.203 -0.073 RESID 60 (S): C 176.246 176.246 176.462 -0.216 RESID 60 (S): CA 60.601 60.601 61.992 -1.391 RESID 60 (S): CB 62.796 62.796 62.779 0.017 RESID 60 (S): H 8.218 8.218 8.246 -0.028 RESID 61 (A): N 121.207 121.207 124.328 -3.121 RESID 61 (A): HA 4.156 4.156 4.020 0.136 RESID 61 (A): C 179.639 179.639 179.450 0.189 RESID 61 (A): CA 55.655 55.655 55.000 0.655 RESID 61 (A): CB 18.550 18.550 18.316 0.234 RESID 61 (A): H 8.583 8.583 7.630 0.953 RESID 62 (V): N 116.024 116.024 116.175 -0.151 RESID 62 (V): HA 3.673 3.673 3.605 0.068 RESID 62 (V): C 177.567 177.567 178.139 -0.572 RESID 62 (V): CA 67.903 67.903 66.929 0.974 RESID 62 (V): CB 31.553 31.553 31.391 0.162 RESID 62 (V): H 7.517 7.517 7.697 -0.180 RESID 63 (T): N 117.797 117.797 115.140 2.657 RESID 63 (T): HA 4.318 4.318 4.161 0.157 RESID 63 (T): C 176.800 176.800 176.568 0.232 RESID 63 (T): CA 68.590 68.590 66.536 2.054 RESID 63 (T): CB 67.818 67.818 68.873 -1.054 RESID 63 (T): H 8.007 8.007 7.348 0.659 RESID 64 (K): N 121.300 121.300 121.740 -0.440 RESID 64 (K): HA 3.897 3.897 4.138 -0.241 RESID 64 (K): C 178.721 178.721 178.295 0.426 RESID 64 (K): CA 59.942 59.942 58.681 1.261 RESID 64 (K): CB 34.238 34.238 31.313 2.925 RESID 64 (K): H 8.771 8.771 8.078 0.693 RESID 65 (A): N 121.115 121.115 122.398 -1.283 RESID 65 (A): HA 4.052 4.052 4.243 -0.191 RESID 65 (A): C 178.759 178.759 179.476 -0.717 RESID 65 (A): CA 56.050 56.050 54.973 1.077 RESID 65 (A): CB 18.244 18.244 18.296 -0.052 RESID 65 (A): H 8.598 8.598 8.304 0.294 RESID 66 (I): N 118.735 118.735 118.144 0.591 RESID 66 (I): HA 3.649 3.649 3.850 -0.201 RESID 66 (I): C 177.252 177.252 177.761 -0.509 RESID 66 (I): CA 67.959 67.959 63.832 4.127 RESID 66 (I): CB 38.049 38.049 36.956 1.093 RESID 66 (I): H 8.657 8.657 7.673 0.984 RESID 67 (N): N 117.463 117.463 118.623 -1.160 RESID 67 (N): HA 4.407 4.407 4.498 -0.091 RESID 67 (N): C 178.095 178.095 177.730 0.365 RESID 67 (N): CA 56.569 56.569 56.840 -0.271 RESID 67 (N): CB 38.381 38.381 38.611 -0.230 RESID 67 (N): H 7.525 7.525 7.637 -0.112 RESID 68 (I): N 120.886 120.886 119.949 0.937 RESID 68 (I): HA 3.246 3.246 3.770 -0.524 RESID 68 (I): C 177.540 177.540 177.949 -0.409 RESID 68 (I): CA 66.216 66.216 64.712 1.504 RESID 68 (I): CB 37.416 37.416 38.126 -0.710 RESID 68 (I): H 8.170 8.170 7.570 0.600 RESID 69 (F): N 117.836 117.836 119.994 -2.158 RESID 69 (F): HA 4.398 4.398 4.302 0.096 RESID 69 (F): C 178.279 178.279 177.039 1.240 RESID 69 (F): CA 62.837 62.837 61.816 1.021 RESID 69 (F): CB 37.994 37.994 39.486 -1.492 RESID 69 (F): H 8.963 8.963 8.337 0.626 RESID 70 (Q): N 118.145 118.145 118.656 -0.511 RESID 70 (Q): HA 4.142 4.142 3.827 0.315 RESID 70 (Q): C 180.057 180.057 177.860 2.197 RESID 70 (Q): CA 59.786 59.786 58.574 1.212 RESID 70 (Q): CB 27.673 27.673 28.261 -0.588 RESID 70 (Q): H 8.480 8.480 8.296 0.184 RESID 71 (K): N 123.368 123.368 119.039 4.329 RESID 71 (K): HA 3.925 3.925 4.083 -0.158 RESID 71 (K): C 178.755 178.755 177.521 1.234 RESID 71 (K): CA 59.502 59.502 58.401 1.101 RESID 71 (K): CB 32.028 32.028 32.322 -0.294 RESID 71 (K): H 8.099 8.099 7.500 0.599 RESID 72 (L): N 117.830 117.830 117.717 0.113 RESID 72 (L): HA 3.992 3.992 4.229 -0.236 RESID 72 (L): C 175.462 175.462 177.307 -1.845 RESID 72 (L): CA 55.069 55.069 56.023 -0.953 RESID 72 (L): CB 42.155 42.155 42.355 -0.200 RESID 72 (L): H 7.866 7.866 7.130 0.736 RESID 73 (N): N 113.996 113.996 113.220 0.776 RESID 73 (N): HA 4.339 4.339 4.469 -0.130 RESID 73 (N): C 175.753 175.753 174.633 1.120 RESID 73 (N): CA 54.474 54.474 53.357 1.117 RESID 73 (N): CB 37.479 37.479 41.213 -3.734 RESID 73 (N): H 8.026 8.026 7.556 0.470 RESID 74 (Y): N 122.244 122.244 119.828 2.416 RESID 74 (Y): HA 5.277 5.277 4.900 0.377 RESID 74 (Y): C 177.548 177.548 175.411 2.137 RESID 74 (Y): CA 54.059 54.059 56.609 -2.550 RESID 74 (Y): CB 35.376 35.376 38.480 -3.104 RESID 74 (Y): H 8.613 8.613 7.263 1.350 RESID 75 (M): N 117.619 117.619 120.471 -2.852 RESID 75 (M): HA 4.275 4.275 4.076 0.199 RESID 75 (M): C 178.716 178.716 176.316 2.400 RESID 75 (M): CA 57.231 57.231 59.440 -2.208 RESID 75 (M): CB 30.304 30.304 32.155 -1.851 RESID 75 (M): H 7.722 7.722 8.016 -0.294 RESID 76 (H): N 117.559 117.559 119.467 -1.908 RESID 76 (H): HA 4.467 4.467 4.479 -0.012 RESID 76 (H): CA 58.997 58.997 59.272 -0.275 RESID 76 (H): CB 27.437 27.437 30.012 -2.575 RESID 76 (H): H 8.865 8.865 8.226 0.639 RESID 77 (I): N 119.750 119.750 119.540 0.210 RESID 77 (I): HA 3.584 3.584 3.718 -0.134 RESID 77 (I): C 177.168 177.168 177.769 -0.601 RESID 77 (I): CA 64.204 64.204 64.243 -0.039 RESID 77 (I): CB 37.800 37.800 37.737 0.063 RESID 77 (I): H 7.356 7.356 7.610 -0.254 RESID 78 (A): N 120.662 120.662 122.096 -1.434 RESID 78 (A): HA 3.930 3.930 3.908 0.022 RESID 78 (A): C 178.936 178.936 178.607 0.329 RESID 78 (A): CA 56.421 56.421 55.811 0.610 RESID 78 (A): CB 18.987 18.987 18.117 0.870 RESID 78 (A): H 8.054 8.054 8.366 -0.312 RESID 79 (N): N 114.176 114.176 116.971 -2.795 RESID 79 (N): HA 4.444 4.444 4.652 -0.208 RESID 79 (N): C 177.625 177.625 177.386 0.239 RESID 79 (N): CA 56.051 56.051 56.346 -0.295 RESID 79 (N): CB 38.224 38.224 38.167 0.057 RESID 79 (N): H 8.531 8.531 7.810 0.721 RESID 80 (A): N 123.670 123.670 121.816 1.854 RESID 80 (A): HA 4.128 4.128 4.149 -0.021 RESID 80 (A): C 180.727 180.727 179.418 1.309 RESID 80 (A): CA 55.162 55.162 54.382 0.780 RESID 80 (A): CB 18.262 18.262 18.471 -0.209 RESID 80 (A): H 7.822 7.822 7.538 0.284 RESID 81 (L): N 120.065 120.065 120.143 -0.078 RESID 81 (L): HA 3.992 3.992 4.078 -0.086 RESID 81 (L): C 177.550 177.550 178.637 -1.087 RESID 81 (L): CA 57.873 57.873 57.412 0.461 RESID 81 (L): CB 42.339 42.339 42.150 0.189 RESID 81 (L): H 8.526 8.526 7.326 1.200 RESID 82 (E): N 119.844 119.844 118.996 0.848 RESID 82 (E): HA 3.995 3.995 3.951 0.044 RESID 82 (E): C 178.510 178.510 178.779 -0.269 RESID 82 (E): CA 59.671 59.671 59.227 0.444 RESID 82 (E): CB 28.804 28.804 28.657 0.147 RESID 82 (E): H 8.429 8.429 8.755 -0.326 RESID 83 (E): N 118.585 118.585 121.004 -2.419 RESID 83 (E): HA 4.054 4.054 4.061 -0.007 RESID 83 (E): C 179.516 179.516 178.694 0.822 RESID 83 (E): CA 59.904 59.904 58.735 1.169 RESID 83 (E): CB 28.959 28.959 29.494 -0.535 RESID 83 (E): H 8.138 8.138 8.079 0.059 RESID 84 (K): N 119.135 119.135 119.899 -0.764 RESID 84 (K): HA 4.120 4.120 4.070 0.050 RESID 84 (K): CA 59.708 59.708 58.583 1.125 RESID 84 (K): H 8.690 8.690 7.861 0.829 RESID 85 (K): N 118.012 118.012 118.676 -0.664 RESID 85 (K): HA 4.457 4.457 4.079 0.378 RESID 85 (K): H 8.109 8.109 7.751 0.358 RESID 86 (K): N 119.839 119.839 117.342 2.497 RESID 86 (K): HA 3.918 3.918 4.035 -0.117 RESID 86 (K): CA 63.298 63.298 59.121 4.177 RESID 86 (K): H 8.577 8.577 7.681 0.896 RESID 87 (E): N 119.674 119.674 119.561 0.113 RESID 87 (E): HA 3.991 3.991 4.152 -0.161 RESID 87 (E): CA 59.239 59.239 58.470 0.769 RESID 87 (E): CB 29.112 29.112 29.444 -0.332 RESID 87 (E): H 8.402 8.402 7.733 0.669 RESID 88 (A): N 121.869 121.869 121.483 0.386 RESID 88 (A): HA 4.082 4.082 3.838 0.244 RESID 88 (A): C 179.999 179.999 179.045 0.954 RESID 88 (A): CA 54.938 54.938 54.725 0.213 RESID 88 (A): CB 18.417 18.417 17.762 0.655 RESID 88 (A): H 8.043 8.043 7.729 0.314 RESID 89 (E): N 115.931 115.931 117.722 -1.791 RESID 89 (E): HA 4.004 4.004 3.879 0.125 RESID 89 (E): C 178.454 178.454 179.541 -1.087 RESID 89 (E): CA 58.394 58.394 59.299 -0.905 RESID 89 (E): CB 29.144 29.144 29.320 -0.176 RESID 89 (E): H 8.058 8.058 7.743 0.315 RESID 90 (R): N 119.607 119.607 117.537 2.070 RESID 90 (R): HA 4.183 4.183 4.264 -0.081 RESID 90 (R): C 177.870 177.870 178.689 -0.819 RESID 90 (R): CA 58.265 58.265 58.109 0.156 RESID 90 (R): CB 30.249 30.249 29.790 0.459 RESID 90 (R): H 7.791 7.791 7.681 0.110 RESID 91 (K): N 118.638 118.638 119.095 -0.457 RESID 91 (K): HA 4.197 4.197 4.135 0.062 RESID 91 (K): C 177.087 177.087 177.122 -0.035 RESID 91 (K): CA 57.606 57.606 58.531 -0.925 RESID 91 (K): CB 32.620 32.620 32.194 0.426 RESID 91 (K): H 7.709 7.709 7.344 0.365 RESID 92 (L): N 119.640 119.640 119.054 0.586 RESID 92 (L): HA 4.329 4.329 4.425 -0.096 RESID 92 (L): C 177.464 177.464 177.247 0.217 RESID 92 (L): CA 55.618 55.618 55.553 0.065 RESID 92 (L): CB 42.355 42.355 41.895 0.459 RESID 92 (L): H 7.766 7.766 7.446 0.320 RESID 93 (M): N 119.121 119.121 117.574 1.547 RESID 93 (M): HA 4.570 4.570 4.552 0.018 RESID 93 (M): C 176.224 176.224 176.367 -0.143 RESID 93 (M): CA 55.648 55.648 56.740 -1.092 RESID 93 (M): CB 32.978 32.978 34.073 -1.095 RESID 93 (M): H 7.973 7.973 7.429 0.544 RESID 94 (T): N 114.125 114.125 115.451 -1.326 RESID 94 (T): HA 4.375 4.375 4.460 -0.085 RESID 94 (T): C 173.550 173.550 173.664 -0.114 RESID 94 (T): CA 61.682 61.682 61.431 0.251 RESID 94 (T): CB 70.027 70.027 69.711 0.316 RESID 94 (T): H 8.025 8.025 7.792 0.233 N HA C CA CB H RESID 3 (S): -2.228 0.013 0.067 0.116 0.464 -0.336 RESID 4 (E): 0.833 -0.050 ----- 0.450 -1.301 0.264 RESID 5 (Y): -0.294 0.253 ----- -0.180 -0.527 0.921 RESID 6 (R): 2.232 -0.061 -0.853 1.422 0.678 0.070 RESID 7 (E): -4.800 -0.004 0.359 0.407 -0.721 0.327 RESID 8 (M): -3.579 0.348 -0.213 -0.120 -0.593 0.318 RESID 9 (L): 3.306 0.066 -0.665 1.282 0.620 0.471 RESID 10 (L): 0.593 0.041 -2.958 1.631 2.202 0.764 RESID 11 (L): -1.522 0.093 0.218 0.219 1.257 0.862 RESID 12 (T): -3.792 0.265 -1.935 -1.171 0.077 -0.016 RESID 13 (G): 16.014 ----- -2.170 0.536 ----- -0.751 RESID 14 (L): 1.115 -0.179 0.203 0.889 0.800 1.556 RESID 15 (D): -0.125 -0.124 -0.529 -1.131 -2.865 1.094 RESID 16 (H): -1.661 0.063 ----- -0.792 -2.397 0.092 RESID 17 (I): -5.122 0.319 1.029 -0.121 -0.276 -0.730 RESID 18 (T): 4.794 -0.112 -0.813 0.783 0.663 0.379 RESID 19 (E): -0.577 0.016 ----- -0.343 0.044 0.063 RESID 20 (E): ----- 0.053 0.663 0.365 0.072 ----- RESID 21 (E): 1.168 0.039 -0.110 0.363 0.622 -0.106 RESID 22 (L): 1.016 -0.124 0.391 0.109 -0.388 1.166 RESID 23 (K): -0.135 -0.146 0.484 1.319 0.036 -0.242 RESID 24 (R): 0.447 0.073 -0.480 0.010 -0.522 -0.436 RESID 25 (F): -0.512 -0.479 0.404 0.056 0.302 0.329 RESID 26 (K): -0.335 -0.204 -2.072 1.665 0.684 0.952 RESID 27 (Y): -3.184 0.001 1.332 0.028 -0.819 0.109 RESID 28 (F): 0.411 0.138 1.843 -0.264 1.060 -0.403 RESID 29 (A): 3.074 -0.205 0.200 1.417 -1.732 1.039 RESID 30 (L): -2.759 -0.816 1.716 4.173 1.432 -0.084 RESID 31 (T): 11.356 0.079 0.710 -0.007 -0.429 -0.807 RESID 32 (E): 0.793 -0.088 -0.679 0.580 1.870 -0.630 RESID 33 (F): -3.726 -0.030 ----- -1.495 1.488 0.632 RESID 34 (Q): ----- 0.291 -0.915 0.140 -0.184 -0.254 RESID 35 (I): 0.735 0.441 -2.207 -2.015 2.855 -0.565 RESID 36 (A): -2.790 -0.032 0.697 -0.328 -0.364 -0.046 RESID 37 (R): -0.964 -0.197 ----- 1.588 0.198 -0.027 RESID 38 (S): -2.871 -0.138 2.329 -0.545 0.089 0.053 RESID 39 (T): 3.532 -0.093 -0.590 0.768 0.324 -0.321 RESID 40 (L): -2.352 0.052 -0.245 -1.119 0.886 0.083 RESID 41 (D): 0.169 0.079 -0.426 -0.073 -1.577 0.505 RESID 42 (V): 0.423 -0.252 -0.040 0.343 0.677 -0.273 RESID 43 (A): -0.707 0.402 -0.982 -2.907 1.012 -0.367 RESID 44 (D): 2.332 -0.209 1.462 1.609 -8.126 -0.834 RESID 45 (R): 4.993 -0.533 -1.053 2.710 2.525 1.026 RESID 46 (T): 6.584 -0.267 3.409 -5.440 -36.758 0.371 RESID 47 (E): -3.195 -0.206 0.821 ----- 0.036 0.394 RESID 48 (L): -1.750 -0.241 -1.292 0.543 -0.174 0.087 RESID 49 (A): -0.563 -0.163 -0.762 0.750 -0.205 0.605 RESID 50 (D): -2.584 0.061 0.948 0.766 -1.225 0.433 RESID 51 (H): -2.457 0.042 ----- -0.954 -2.364 0.306 RESID 52 (L): 2.323 -0.272 -0.696 0.654 -1.575 0.211 RESID 53 (I): 0.180 -0.418 0.528 2.485 1.279 0.511 RESID 54 (Q): 2.759 0.069 -0.061 0.735 0.401 0.738 RESID 55 (S): -4.203 0.057 0.914 0.126 0.896 -0.048 RESID 56 (A): -1.636 0.251 1.936 0.529 1.027 0.169 RESID 57 (G): 3.334 ----- 1.117 -0.630 ----- 0.466 RESID 58 (A): 0.737 -0.072 -2.002 1.964 0.169 0.245 RESID 59 (A): -0.610 -1.194 1.190 0.709 -0.136 -0.338 RESID 60 (S): -2.732 -0.073 -0.216 -1.391 0.017 -0.028 RESID 61 (A): -3.121 0.136 0.189 0.655 0.234 0.953 RESID 62 (V): -0.151 0.068 -0.572 0.974 0.162 -0.180 RESID 63 (T): 2.657 0.157 0.232 2.054 -1.054 0.659 RESID 64 (K): -0.440 -0.241 0.426 1.261 2.925 0.693 RESID 65 (A): -1.283 -0.191 -0.717 1.077 -0.052 0.294 RESID 66 (I): 0.591 -0.201 -0.509 4.127 1.093 0.984 RESID 67 (N): -1.160 -0.091 0.365 -0.271 -0.230 -0.112 RESID 68 (I): 0.937 -0.524 -0.409 1.504 -0.710 0.600 RESID 69 (F): -2.158 0.096 1.240 1.021 -1.492 0.626 RESID 70 (Q): -0.511 0.315 2.197 1.212 -0.588 0.184 RESID 71 (K): 4.329 -0.158 1.234 1.101 -0.294 0.599 RESID 72 (L): 0.113 -0.236 -1.845 -0.953 -0.200 0.736 RESID 73 (N): 0.776 -0.130 1.120 1.117 -3.734 0.470 RESID 74 (Y): 2.416 0.377 2.137 -2.550 -3.104 1.350 RESID 75 (M): -2.852 0.199 2.400 -2.208 -1.851 -0.294 RESID 76 (H): -1.908 -0.012 ----- -0.275 -2.575 0.639 RESID 77 (I): 0.210 -0.134 -0.601 -0.039 0.063 -0.254 RESID 78 (A): -1.434 0.022 0.329 0.610 0.870 -0.312 RESID 79 (N): -2.795 -0.208 0.239 -0.295 0.057 0.721 RESID 80 (A): 1.854 -0.021 1.309 0.780 -0.209 0.284 RESID 81 (L): -0.078 -0.086 -1.087 0.461 0.189 1.200 RESID 82 (E): 0.848 0.044 -0.269 0.444 0.147 -0.326 RESID 83 (E): -2.419 -0.007 0.822 1.169 -0.535 0.059 RESID 84 (K): -0.764 0.050 ----- 1.125 ----- 0.829 RESID 85 (K): -0.664 0.378 ----- ----- ----- 0.358 RESID 86 (K): 2.497 -0.117 ----- 4.177 ----- 0.896 RESID 87 (E): 0.113 -0.161 ----- 0.769 -0.332 0.669 RESID 88 (A): 0.386 0.244 0.954 0.213 0.655 0.314 RESID 89 (E): -1.791 0.125 -1.087 -0.905 -0.176 0.315 RESID 90 (R): 2.070 -0.081 -0.819 0.156 0.459 0.110 RESID 91 (K): -0.457 0.062 -0.035 -0.925 0.426 0.365 RESID 92 (L): 0.586 -0.096 0.217 0.065 0.459 0.320 RESID 93 (M): 1.547 0.018 -0.143 -1.092 -1.095 0.544 RESID 94 (T): -1.326 -0.085 -0.114 0.251 0.316 0.233 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 91 Average Difference: -0.041 +/- 3.107 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 95 Average Difference: 0.036 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 81 Average Difference: -0.105 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 91 Average Difference: -0.348 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 4.185 ppm Count: 88 Average Difference: 0.558 +/- 4.172 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 92 Average Difference: -0.260 +/- 0.518 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 122.536 -2.768 RESID 2 (E): HA 4.020 4.020 4.172 -0.152 RESID 2 (E): C 178.535 178.535 177.408 1.127 RESID 2 (E): CA 60.749 60.749 58.890 1.859 RESID 2 (E): CB 29.107 29.107 29.691 -0.584 RESID 2 (E): H 8.426 8.426 8.963 -0.537 RESID 3 (S): N 113.553 113.553 116.160 -2.607 RESID 3 (S): HA 4.235 4.235 4.175 0.060 RESID 3 (S): C 176.578 176.578 176.141 0.437 RESID 3 (S): CA 61.448 61.448 61.738 -0.290 RESID 3 (S): CB 62.746 62.746 62.547 0.199 RESID 3 (S): H 8.151 8.151 8.504 -0.353 RESID 4 (E): N 122.599 122.599 121.741 0.858 RESID 4 (E): HA 4.077 4.077 4.108 -0.031 RESID 4 (E): CA 59.416 59.416 58.697 0.719 RESID 4 (E): CB 28.261 28.261 29.616 -1.355 RESID 4 (E): H 8.051 8.051 7.743 0.308 RESID 5 (Y): N 119.991 119.991 119.482 0.509 RESID 5 (Y): HA 4.472 4.472 4.437 0.035 RESID 5 (Y): CA 60.913 60.913 60.151 0.762 RESID 5 (Y): CB 37.953 37.953 39.083 -1.130 RESID 5 (Y): H 8.339 8.339 7.713 0.626 RESID 6 (R): N 120.010 120.010 119.695 0.315 RESID 6 (R): HA 3.759 3.759 3.770 -0.011 RESID 6 (R): C 177.365 177.365 177.972 -0.607 RESID 6 (R): CA 60.661 60.661 59.480 1.181 RESID 6 (R): CB 30.338 30.338 30.134 0.204 RESID 6 (R): H 8.202 8.202 7.967 0.235 RESID 7 (E): N 116.287 116.287 119.355 -3.068 RESID 7 (E): HA 4.050 4.050 3.917 0.133 RESID 7 (E): C 178.544 178.544 178.474 0.070 RESID 7 (E): CA 59.414 59.414 59.566 -0.152 RESID 7 (E): CB 29.023 29.023 29.523 -0.500 RESID 7 (E): H 8.165 8.165 8.172 -0.007 RESID 8 (M): N 116.181 116.181 118.393 -2.212 RESID 8 (M): HA 4.411 4.411 4.150 0.261 RESID 8 (M): C 177.616 177.616 177.925 -0.309 RESID 8 (M): CA 59.067 59.067 57.887 1.180 RESID 8 (M): CB 32.089 32.089 32.227 -0.139 RESID 8 (M): H 8.168 8.168 7.621 0.547 RESID 9 (L): N 122.056 122.056 119.589 2.467 RESID 9 (L): HA 3.981 3.981 3.932 0.049 RESID 9 (L): C 177.211 177.211 179.077 -1.866 RESID 9 (L): CA 58.501 58.501 57.336 1.165 RESID 9 (L): CB 42.298 42.298 41.522 0.776 RESID 9 (L): H 7.883 7.883 7.401 0.482 RESID 10 (L): N 117.952 117.952 119.443 -1.491 RESID 10 (L): HA 3.954 3.954 3.820 0.134 RESID 10 (L): C 176.132 176.132 178.773 -2.641 RESID 10 (L): CA 58.392 58.392 57.672 0.720 RESID 10 (L): CB 43.732 43.732 41.869 1.863 RESID 10 (L): H 8.011 8.011 7.540 0.471 RESID 11 (L): N 116.301 116.301 117.234 -0.933 RESID 11 (L): HA 4.150 4.150 3.974 0.176 RESID 11 (L): C 179.384 179.384 178.415 0.969 RESID 11 (L): CA 57.940 57.940 57.992 -0.052 RESID 11 (L): CB 41.667 41.667 40.728 0.939 RESID 11 (L): H 8.916 8.916 8.242 0.674 RESID 12 (T): N 112.429 112.429 109.419 3.010 RESID 12 (T): HA 4.148 4.148 4.011 0.137 RESID 12 (T): C 174.055 174.055 175.179 -1.124 RESID 12 (T): CA 65.127 65.127 63.813 1.314 RESID 12 (T): CB 68.421 68.421 68.227 0.194 RESID 12 (T): H 7.753 7.753 7.809 -0.056 RESID 13 (G): N 124.320 124.320 108.367 15.953 RESID 13 (G): C 173.259 173.259 174.828 -1.569 RESID 13 (G): CA 46.434 46.434 44.904 1.530 RESID 13 (G): H 7.019 7.019 7.810 -0.791 RESID 14 (L): N 121.922 121.922 122.201 -0.279 RESID 14 (L): HA 3.916 3.916 4.177 -0.261 RESID 14 (L): C 178.842 178.842 178.427 0.415 RESID 14 (L): CA 58.050 58.050 57.759 0.291 RESID 14 (L): CB 41.826 41.826 41.533 0.293 RESID 14 (L): H 8.941 8.941 7.393 1.548 RESID 15 (D): N 115.417 115.417 117.725 -2.308 RESID 15 (D): HA 4.499 4.499 4.541 -0.042 RESID 15 (D): C 175.905 175.905 176.776 -0.871 RESID 15 (D): CA 54.805 54.805 55.540 -0.735 RESID 15 (D): CB 37.826 37.826 40.874 -3.049 RESID 15 (D): H 9.012 9.012 7.787 1.225 RESID 16 (H): N 114.840 114.840 115.439 -0.599 RESID 16 (H): HA 4.734 4.734 4.709 0.025 RESID 16 (H): CA 55.572 55.572 55.940 -0.368 RESID 16 (H): CB 29.222 29.222 29.913 -0.692 RESID 16 (H): H 7.807 7.807 8.395 -0.588 RESID 17 (I): N 111.347 111.347 113.865 -2.518 RESID 17 (I): HA 4.961 4.961 4.598 0.363 RESID 17 (I): C 176.154 176.154 174.564 1.590 RESID 17 (I): CA 59.512 59.512 58.880 0.632 RESID 17 (I): CB 39.674 39.674 41.456 -1.782 RESID 17 (I): H 7.041 7.041 7.404 -0.363 RESID 18 (T): N 114.804 114.804 116.632 -1.828 RESID 18 (T): HA 4.384 4.384 4.675 -0.291 RESID 18 (T): C 174.991 174.991 175.959 -0.968 RESID 18 (T): CA 61.063 61.063 60.900 0.163 RESID 18 (T): CB 71.227 71.227 70.458 0.769 RESID 18 (T): H 8.672 8.672 8.621 0.051 RESID 19 (E): N 119.385 119.385 124.704 -5.319 RESID 19 (E): HA 4.032 4.032 3.901 0.131 RESID 19 (E): CA 59.872 59.872 60.108 -0.236 RESID 19 (E): CB 28.951 28.951 28.763 0.188 RESID 19 (E): H 8.886 8.886 8.921 -0.035 RESID 20 (E): HA 4.090 4.090 4.097 -0.007 RESID 20 (E): C 179.664 179.664 178.936 0.728 RESID 20 (E): CA 59.595 59.595 58.906 0.689 RESID 20 (E): CB 29.043 29.043 28.804 0.239 RESID 21 (E): N 120.346 120.346 119.273 1.073 RESID 21 (E): HA 4.270 4.270 4.214 0.056 RESID 21 (E): C 179.079 179.079 178.794 0.285 RESID 21 (E): CA 58.518 58.518 58.307 0.211 RESID 21 (E): CB 29.885 29.885 29.439 0.446 RESID 21 (E): H 7.611 7.611 7.649 -0.038 RESID 22 (L): N 122.508 122.508 119.858 2.650 RESID 22 (L): HA 4.132 4.132 4.071 0.061 RESID 22 (L): C 178.698 178.698 178.846 -0.148 RESID 22 (L): CA 57.861 57.861 57.998 -0.137 RESID 22 (L): CB 41.720 41.720 41.619 0.101 RESID 22 (L): H 9.016 9.016 7.386 1.630 RESID 23 (K): N 119.162 119.162 117.573 1.589 RESID 23 (K): HA 3.986 3.986 4.088 -0.102 RESID 23 (K): C 179.624 179.624 179.093 0.531 RESID 23 (K): CA 60.691 60.691 59.240 1.451 RESID 23 (K): CB 32.394 32.394 31.798 0.596 RESID 23 (K): H 7.777 7.777 7.658 0.119 RESID 24 (R): N 119.502 119.502 119.876 -0.374 RESID 24 (R): HA 4.201 4.201 4.147 0.054 RESID 24 (R): C 178.260 178.260 178.995 -0.735 RESID 24 (R): CA 59.232 59.232 59.120 0.112 RESID 24 (R): CB 29.794 29.794 30.097 -0.303 RESID 24 (R): H 7.397 7.397 7.472 -0.075 RESID 25 (F): N 120.567 120.567 120.767 -0.200 RESID 25 (F): HA 3.868 3.868 4.345 -0.477 RESID 25 (F): C 177.302 177.302 177.244 0.058 RESID 25 (F): CA 62.181 62.181 61.034 1.147 RESID 25 (F): CB 39.543 39.543 39.330 0.213 RESID 25 (F): H 8.798 8.798 8.252 0.546 RESID 26 (K): N 117.901 117.901 119.267 -1.366 RESID 26 (K): HA 3.674 3.674 3.952 -0.278 RESID 26 (K): C 177.118 177.118 179.121 -2.003 RESID 26 (K): CA 60.962 60.962 58.860 2.102 RESID 26 (K): CB 33.039 33.039 31.884 1.155 RESID 26 (K): H 8.841 8.841 7.944 0.897 RESID 27 (Y): N 118.480 118.480 121.174 -2.694 RESID 27 (Y): HA 4.156 4.156 4.243 -0.087 RESID 27 (Y): C 178.460 178.460 177.590 0.870 RESID 27 (Y): CA 61.457 61.457 61.356 0.101 RESID 27 (Y): CB 37.747 37.747 38.593 -0.846 RESID 27 (Y): H 7.645 7.645 8.172 -0.527 RESID 28 (F): N 117.525 117.525 118.756 -1.231 RESID 28 (F): HA 4.246 4.246 4.108 0.138 RESID 28 (F): C 178.827 178.827 176.279 2.548 RESID 28 (F): CA 60.802 60.802 60.509 0.293 RESID 28 (F): CB 40.077 40.077 39.677 0.400 RESID 28 (F): H 7.741 7.741 7.651 0.090 RESID 29 (A): N 123.372 123.372 120.654 2.718 RESID 29 (A): HA 3.973 3.973 4.179 -0.206 RESID 29 (A): C 178.340 178.340 178.041 0.299 RESID 29 (A): CA 55.322 55.322 53.717 1.605 RESID 29 (A): CB 17.204 17.204 19.159 -1.954 RESID 29 (A): H 8.840 8.840 7.639 1.201 RESID 30 (L): N 117.039 117.039 120.323 -3.284 RESID 30 (L): HA 4.039 4.039 4.783 -0.744 RESID 30 (L): C 178.373 178.373 176.632 1.741 RESID 30 (L): CA 58.344 58.344 54.138 4.206 RESID 30 (L): CB 41.927 41.927 40.719 1.208 RESID 30 (L): H 7.443 7.443 7.689 -0.246 RESID 31 (T): N 125.874 125.874 114.733 11.141 RESID 31 (T): HA 4.228 4.228 4.016 0.212 RESID 31 (T): C 176.282 176.282 175.398 0.884 RESID 31 (T): CA 63.328 63.328 63.439 -0.111 RESID 31 (T): CB 69.170 69.170 69.414 -0.244 RESID 31 (T): H 7.014 7.014 7.918 -0.904 RESID 32 (E): N 120.558 120.558 119.785 0.773 RESID 32 (E): HA 4.152 4.152 4.147 0.005 RESID 32 (E): C 175.968 175.968 176.792 -0.824 RESID 32 (E): CA 57.781 57.781 57.017 0.764 RESID 32 (E): CB 31.061 31.061 29.323 1.738 RESID 32 (E): H 7.808 7.808 8.400 -0.592 RESID 33 (F): N 114.045 114.045 117.882 -3.837 RESID 33 (F): HA 4.470 4.470 4.423 0.047 RESID 33 (F): CA 57.498 57.498 59.059 -1.561 RESID 33 (F): CB 40.543 40.543 39.020 1.523 RESID 33 (F): H 8.390 8.390 7.599 0.791 RESID 34 (Q): HA 4.270 4.270 3.987 0.283 RESID 34 (Q): C 174.516 174.516 174.728 -0.212 RESID 34 (Q): CA 56.154 56.154 56.224 -0.070 RESID 34 (Q): CB 26.321 26.321 26.923 -0.602 RESID 34 (Q): H 7.968 7.968 8.034 -0.066 RESID 35 (I): N 119.653 119.653 121.168 -1.515 RESID 35 (I): HA 4.371 4.371 4.073 0.298 RESID 35 (I): C 173.592 173.592 175.724 -2.132 RESID 35 (I): CA 59.410 59.410 61.189 -1.779 RESID 35 (I): CB 41.757 41.757 39.075 2.682 RESID 35 (I): H 7.455 7.455 8.340 -0.885 RESID 36 (A): N 126.668 126.668 129.471 -2.803 RESID 36 (A): HA 4.268 4.268 4.333 -0.065 RESID 36 (A): C 178.784 178.784 178.025 0.759 RESID 36 (A): CA 52.182 52.182 52.660 -0.478 RESID 36 (A): CB 19.265 19.265 19.502 -0.237 RESID 36 (A): H 8.238 8.238 8.340 -0.102 RESID 37 (R): N 123.068 123.068 122.612 0.456 RESID 37 (R): HA 3.816 3.816 4.070 -0.254 RESID 37 (R): CA 59.838 59.838 58.483 1.355 RESID 37 (R): CB 29.932 29.932 30.229 -0.297 RESID 37 (R): H 8.820 8.820 8.853 -0.033 RESID 38 (S): N 112.348 112.348 115.359 -3.011 RESID 38 (S): HA 4.178 4.178 4.408 -0.230 RESID 38 (S): C 178.315 178.315 176.114 2.201 RESID 38 (S): CA 60.772 60.772 60.773 -0.001 RESID 38 (S): CB 62.061 62.061 62.313 -0.252 RESID 38 (S): H 8.517 8.517 8.236 0.281 RESID 39 (T): N 117.311 117.311 114.145 3.166 RESID 39 (T): HA 4.025 4.025 4.124 -0.099 RESID 39 (T): C 175.203 175.203 175.575 -0.372 RESID 39 (T): CA 64.904 64.904 64.673 0.231 RESID 39 (T): CB 68.726 68.726 67.990 0.736 RESID 39 (T): H 7.231 7.231 8.297 -1.066 RESID 40 (L): N 118.713 118.713 121.234 -2.521 RESID 40 (L): HA 4.031 4.031 3.999 0.032 RESID 40 (L): C 177.743 177.743 178.189 -0.446 RESID 40 (L): CA 56.063 56.063 57.544 -1.481 RESID 40 (L): CB 42.294 42.294 41.017 1.277 RESID 40 (L): H 7.552 7.552 7.345 0.207 RESID 41 (D): N 119.468 119.468 119.705 -0.237 RESID 41 (D): HA 4.497 4.497 4.420 0.077 RESID 41 (D): C 177.111 177.111 177.883 -0.772 RESID 41 (D): CA 56.594 56.594 57.316 -0.722 RESID 41 (D): CB 39.954 39.954 41.365 -1.411 RESID 41 (D): H 8.153 8.153 7.836 0.317 RESID 42 (V): N 111.960 111.960 113.782 -1.822 RESID 42 (V): HA 4.328 4.328 4.625 -0.297 RESID 42 (V): C 175.994 175.994 176.102 -0.108 RESID 42 (V): CA 60.742 60.742 61.368 -0.626 RESID 42 (V): CB 32.741 32.741 31.210 1.531 RESID 42 (V): H 7.293 7.293 7.551 -0.258 RESID 43 (A): N 124.575 124.575 124.578 -0.003 RESID 43 (A): HA 4.326 4.326 3.950 0.376 RESID 43 (A): C 177.972 177.972 178.882 -0.910 RESID 43 (A): CA 53.078 53.078 55.478 -2.400 RESID 43 (A): CB 19.451 19.451 18.329 1.122 RESID 43 (A): H 7.626 7.626 7.810 -0.184 RESID 44 (D): N 119.810 119.810 117.291 2.519 RESID 44 (D): HA 4.060 4.060 4.269 -0.209 RESID 44 (D): C 179.346 179.346 177.726 1.620 RESID 44 (D): CA 58.324 58.324 56.827 1.497 RESID 44 (D): CB 31.932 31.932 40.100 -8.168 RESID 44 (D): H 8.002 8.002 8.803 -0.801 RESID 45 (R): N 123.564 123.564 118.607 4.957 RESID 45 (R): HA 3.769 3.769 4.318 -0.549 RESID 45 (R): C 177.492 177.492 178.226 -0.734 RESID 45 (R): CA 60.809 60.809 58.084 2.725 RESID 45 (R): CB 33.014 33.014 30.464 2.550 RESID 45 (R): H 8.611 8.611 7.560 1.051 RESID 46 (T): N 118.315 118.315 111.214 7.101 RESID 46 (T): HA 4.051 4.051 4.347 -0.296 RESID 46 (T): C 179.947 179.947 176.123 3.824 RESID 46 (T): CA 59.605 59.605 64.182 -4.577 RESID 46 (T): CB 32.375 32.375 69.786 -37.411 RESID 46 (T): H 8.182 8.182 7.647 0.535 RESID 47 (E): N 118.691 118.691 122.836 -4.145 RESID 47 (E): HA 4.022 4.022 4.238 -0.216 RESID 47 (E): C 179.758 179.758 178.975 0.783 RESID 47 (E): CB 29.199 29.199 29.336 -0.137 RESID 47 (E): H 8.117 8.117 7.670 0.447 RESID 48 (L): N 120.020 120.020 120.541 -0.521 RESID 48 (L): HA 3.759 3.759 3.881 -0.122 RESID 48 (L): C 177.474 177.474 179.021 -1.547 RESID 48 (L): CA 58.574 58.574 58.339 0.235 RESID 48 (L): CB 41.602 41.602 41.693 -0.090 RESID 48 (L): H 8.355 8.355 8.480 -0.125 RESID 49 (A): N 120.164 120.164 121.022 -0.858 RESID 49 (A): HA 3.689 3.689 3.795 -0.106 RESID 49 (A): C 178.552 178.552 179.615 -1.063 RESID 49 (A): CA 56.129 56.129 55.387 0.742 RESID 49 (A): CB 17.636 17.636 17.665 -0.029 RESID 49 (A): H 8.224 8.224 8.161 0.063 RESID 50 (D): N 115.824 115.824 118.063 -2.239 RESID 50 (D): HA 4.418 4.418 4.382 0.036 RESID 50 (D): C 179.108 179.108 178.534 0.574 RESID 50 (D): CA 57.921 57.921 57.225 0.696 RESID 50 (D): CB 39.763 39.763 41.045 -1.282 RESID 50 (D): H 8.041 8.041 7.728 0.313 RESID 51 (H): N 117.866 117.866 118.621 -0.755 RESID 51 (H): HA 4.465 4.465 4.345 0.120 RESID 51 (H): CA 58.490 58.490 59.321 -0.831 RESID 51 (H): CB 28.065 28.065 30.694 -2.629 RESID 51 (H): H 8.541 8.541 8.391 0.150 RESID 52 (L): N 120.279 120.279 117.728 2.551 RESID 52 (L): HA 3.626 3.626 4.027 -0.401 RESID 52 (L): C 178.488 178.488 178.691 -0.203 RESID 52 (L): CA 58.380 58.380 57.645 0.735 RESID 52 (L): CB 39.431 39.431 41.322 -1.891 RESID 52 (L): H 8.529 8.529 8.260 0.269 RESID 53 (I): N 119.478 119.478 118.277 1.201 RESID 53 (I): HA 3.439 3.439 3.903 -0.464 RESID 53 (I): C 178.798 178.798 178.830 -0.032 RESID 53 (I): CA 64.985 64.985 62.092 2.893 RESID 53 (I): CB 37.653 37.653 36.883 0.770 RESID 53 (I): H 8.069 8.069 7.469 0.600 RESID 54 (Q): N 119.904 119.904 116.907 2.997 RESID 54 (Q): HA 4.020 4.020 4.003 0.017 RESID 54 (Q): C 177.668 177.668 177.437 0.231 RESID 54 (Q): CA 58.660 58.660 57.938 0.722 RESID 54 (Q): CB 28.489 28.489 28.141 0.348 RESID 54 (Q): H 8.382 8.382 7.963 0.419 RESID 55 (S): N 110.647 110.647 115.294 -4.647 RESID 55 (S): HA 4.353 4.353 4.250 0.103 RESID 55 (S): C 175.910 175.910 175.087 0.823 RESID 55 (S): CA 61.019 61.019 60.474 0.545 RESID 55 (S): CB 63.997 63.997 63.327 0.670 RESID 55 (S): H 7.623 7.623 7.663 -0.040 RESID 56 (A): N 118.590 118.590 120.430 -1.840 RESID 56 (A): HA 4.725 4.725 4.482 0.243 RESID 56 (A): C 178.537 178.537 176.862 1.675 RESID 56 (A): CA 52.712 52.712 52.279 0.433 RESID 56 (A): CB 21.762 21.762 20.550 1.212 RESID 56 (A): H 7.908 7.908 7.726 0.182 RESID 57 (G): N 109.060 109.060 105.723 3.337 RESID 57 (G): C 174.410 174.410 173.469 0.941 RESID 57 (G): CA 44.231 44.231 44.806 -0.575 RESID 57 (G): H 7.996 7.996 7.637 0.359 RESID 58 (A): N 123.460 123.460 123.090 0.370 RESID 58 (A): HA 4.006 4.006 4.119 -0.113 RESID 58 (A): C 177.285 177.285 179.274 -1.989 RESID 58 (A): CA 57.081 57.081 55.117 1.964 RESID 58 (A): CB 19.206 19.206 19.018 0.188 RESID 58 (A): H 8.710 8.710 8.446 0.264 RESID 59 (A): N 118.918 118.918 120.908 -1.990 RESID 59 (A): HA 2.947 2.947 4.290 -1.343 RESID 59 (A): C 181.017 181.017 179.930 1.087 RESID 59 (A): CA 55.393 55.393 55.126 0.267 RESID 59 (A): CB 18.030 18.030 17.817 0.213 RESID 59 (A): H 8.272 8.272 8.640 -0.368 RESID 60 (S): N 112.905 112.905 114.822 -1.917 RESID 60 (S): HA 4.130 4.130 4.189 -0.059 RESID 60 (S): C 176.246 176.246 176.929 -0.683 RESID 60 (S): CA 60.601 60.601 62.005 -1.403 RESID 60 (S): CB 62.796 62.796 62.751 0.045 RESID 60 (S): H 8.218 8.218 8.380 -0.162 RESID 61 (A): N 121.207 121.207 123.782 -2.575 RESID 61 (A): HA 4.156 4.156 4.186 -0.030 RESID 61 (A): C 179.639 179.639 179.768 -0.129 RESID 61 (A): CA 55.655 55.655 54.873 0.782 RESID 61 (A): CB 18.550 18.550 18.361 0.188 RESID 61 (A): H 8.583 8.583 7.551 1.032 RESID 62 (V): N 116.024 116.024 117.662 -1.638 RESID 62 (V): HA 3.673 3.673 3.576 0.097 RESID 62 (V): C 177.567 177.567 178.061 -0.494 RESID 62 (V): CA 67.903 67.903 66.843 1.060 RESID 62 (V): CB 31.553 31.553 31.286 0.267 RESID 62 (V): H 7.517 7.517 8.221 -0.704 RESID 63 (T): N 117.797 117.797 113.109 4.688 RESID 63 (T): HA 4.318 4.318 4.189 0.129 RESID 63 (T): C 176.800 176.800 176.700 0.100 RESID 63 (T): CA 68.590 68.590 65.554 3.036 RESID 63 (T): CB 67.818 67.818 68.884 -1.066 RESID 63 (T): H 8.007 8.007 7.942 0.065 RESID 64 (K): N 121.300 121.300 122.020 -0.720 RESID 64 (K): HA 3.897 3.897 4.134 -0.237 RESID 64 (K): C 178.721 178.721 178.522 0.199 RESID 64 (K): CA 59.942 59.942 58.659 1.283 RESID 64 (K): CB 34.238 34.238 31.097 3.141 RESID 64 (K): H 8.771 8.771 7.688 1.083 RESID 65 (A): N 121.115 121.115 122.382 -1.267 RESID 65 (A): HA 4.052 4.052 4.289 -0.237 RESID 65 (A): C 178.759 178.759 179.755 -0.996 RESID 65 (A): CA 56.050 56.050 55.007 1.043 RESID 65 (A): CB 18.244 18.244 18.220 0.024 RESID 65 (A): H 8.598 8.598 8.265 0.333 RESID 66 (I): N 118.735 118.735 118.114 0.621 RESID 66 (I): HA 3.649 3.649 3.866 -0.217 RESID 66 (I): C 177.252 177.252 177.571 -0.319 RESID 66 (I): CA 67.959 67.959 63.557 4.402 RESID 66 (I): CB 38.049 38.049 36.859 1.190 RESID 66 (I): H 8.657 8.657 7.610 1.047 RESID 67 (N): N 117.463 117.463 119.274 -1.811 RESID 67 (N): HA 4.407 4.407 4.454 -0.047 RESID 67 (N): C 178.095 178.095 177.803 0.292 RESID 67 (N): CA 56.569 56.569 56.701 -0.132 RESID 67 (N): CB 38.381 38.381 38.919 -0.538 RESID 67 (N): H 7.525 7.525 7.592 -0.067 RESID 68 (I): N 120.886 120.886 120.078 0.808 RESID 68 (I): HA 3.246 3.246 3.741 -0.495 RESID 68 (I): C 177.540 177.540 177.707 -0.167 RESID 68 (I): CA 66.216 66.216 64.829 1.387 RESID 68 (I): CB 37.416 37.416 38.208 -0.792 RESID 68 (I): H 8.170 8.170 8.083 0.087 RESID 69 (F): N 117.836 117.836 119.954 -2.118 RESID 69 (F): HA 4.398 4.398 4.348 0.050 RESID 69 (F): C 178.279 178.279 177.228 1.051 RESID 69 (F): CA 62.837 62.837 61.505 1.331 RESID 69 (F): CB 37.994 37.994 39.561 -1.567 RESID 69 (F): H 8.963 8.963 8.117 0.846 RESID 70 (Q): N 118.145 118.145 118.831 -0.686 RESID 70 (Q): HA 4.142 4.142 3.850 0.292 RESID 70 (Q): C 180.057 180.057 178.075 1.982 RESID 70 (Q): CA 59.786 59.786 58.764 1.022 RESID 70 (Q): CB 27.673 27.673 28.419 -0.746 RESID 70 (Q): H 8.480 8.480 8.395 0.085 RESID 71 (K): N 123.368 123.368 117.652 5.716 RESID 71 (K): HA 3.925 3.925 4.046 -0.121 RESID 71 (K): C 178.755 178.755 177.357 1.398 RESID 71 (K): CA 59.502 59.502 57.447 2.055 RESID 71 (K): CB 32.028 32.028 31.842 0.186 RESID 71 (K): H 8.099 8.099 7.592 0.507 RESID 72 (L): N 117.830 117.830 117.978 -0.148 RESID 72 (L): HA 3.992 3.992 4.139 -0.147 RESID 72 (L): C 175.462 175.462 177.532 -2.070 RESID 72 (L): CA 55.069 55.069 56.085 -1.016 RESID 72 (L): CB 42.155 42.155 42.791 -0.636 RESID 72 (L): H 7.866 7.866 7.305 0.561 RESID 73 (N): N 113.996 113.996 114.923 -0.927 RESID 73 (N): HA 4.339 4.339 4.578 -0.239 RESID 73 (N): C 175.753 175.753 175.073 0.680 RESID 73 (N): CA 54.474 54.474 54.107 0.367 RESID 73 (N): CB 37.479 37.479 41.451 -3.972 RESID 73 (N): H 8.026 8.026 7.678 0.348 RESID 74 (Y): N 122.244 122.244 118.440 3.804 RESID 74 (Y): HA 5.277 5.277 4.979 0.298 RESID 74 (Y): C 177.548 177.548 175.429 2.119 RESID 74 (Y): CA 54.059 54.059 56.923 -2.864 RESID 74 (Y): CB 35.376 35.376 38.123 -2.747 RESID 74 (Y): H 8.613 8.613 7.060 1.553 RESID 75 (M): N 117.619 117.619 119.503 -1.884 RESID 75 (M): HA 4.275 4.275 4.067 0.208 RESID 75 (M): C 178.716 178.716 176.145 2.571 RESID 75 (M): CA 57.231 57.231 57.500 -0.269 RESID 75 (M): CB 30.304 30.304 31.640 -1.336 RESID 75 (M): H 7.722 7.722 7.926 -0.204 RESID 76 (H): N 117.559 117.559 117.584 -0.025 RESID 76 (H): HA 4.467 4.467 4.489 -0.022 RESID 76 (H): CA 58.997 58.997 59.027 -0.030 RESID 76 (H): CB 27.437 27.437 29.473 -2.036 RESID 76 (H): H 8.865 8.865 7.966 0.899 RESID 77 (I): N 119.750 119.750 119.991 -0.241 RESID 77 (I): HA 3.584 3.584 3.857 -0.273 RESID 77 (I): C 177.168 177.168 177.507 -0.339 RESID 77 (I): CA 64.204 64.204 62.935 1.268 RESID 77 (I): CB 37.800 37.800 38.011 -0.211 RESID 77 (I): H 7.356 7.356 7.860 -0.504 RESID 78 (A): N 120.662 120.662 122.611 -1.949 RESID 78 (A): HA 3.930 3.930 3.920 0.010 RESID 78 (A): C 178.936 178.936 178.384 0.552 RESID 78 (A): CA 56.421 56.421 55.661 0.760 RESID 78 (A): CB 18.987 18.987 17.996 0.991 RESID 78 (A): H 8.054 8.054 8.216 -0.162 RESID 79 (N): N 114.176 114.176 117.488 -3.312 RESID 79 (N): HA 4.444 4.444 4.725 -0.281 RESID 79 (N): C 177.625 177.625 177.411 0.214 RESID 79 (N): CA 56.051 56.051 55.959 0.092 RESID 79 (N): CB 38.224 38.224 38.064 0.160 RESID 79 (N): H 8.531 8.531 7.944 0.587 RESID 80 (A): N 123.670 123.670 121.519 2.151 RESID 80 (A): HA 4.128 4.128 4.173 -0.045 RESID 80 (A): C 180.727 180.727 179.717 1.010 RESID 80 (A): CA 55.162 55.162 54.782 0.380 RESID 80 (A): CB 18.262 18.262 18.487 -0.225 RESID 80 (A): H 7.822 7.822 7.694 0.128 RESID 81 (L): N 120.065 120.065 119.494 0.571 RESID 81 (L): HA 3.992 3.992 3.983 0.009 RESID 81 (L): C 177.550 177.550 178.872 -1.322 RESID 81 (L): CA 57.873 57.873 57.897 -0.024 RESID 81 (L): CB 42.339 42.339 41.755 0.584 RESID 81 (L): H 8.526 8.526 7.347 1.179 RESID 82 (E): N 119.844 119.844 118.021 1.823 RESID 82 (E): HA 3.995 3.995 3.918 0.077 RESID 82 (E): C 178.510 178.510 178.260 0.250 RESID 82 (E): CA 59.671 59.671 59.198 0.473 RESID 82 (E): CB 28.804 28.804 28.940 -0.136 RESID 82 (E): H 8.429 8.429 8.367 0.062 RESID 83 (E): N 118.585 118.585 119.868 -1.283 RESID 83 (E): HA 4.054 4.054 4.102 -0.048 RESID 83 (E): C 179.516 179.516 178.911 0.605 RESID 83 (E): CA 59.904 59.904 58.636 1.268 RESID 83 (E): CB 28.959 28.959 29.746 -0.787 RESID 83 (E): H 8.138 8.138 7.675 0.463 RESID 84 (K): N 119.135 119.135 119.831 -0.696 RESID 84 (K): HA 4.120 4.120 4.082 0.038 RESID 84 (K): CA 59.708 59.708 58.528 1.180 RESID 84 (K): H 8.690 8.690 7.723 0.967 RESID 85 (K): N 118.012 118.012 118.028 -0.016 RESID 85 (K): HA 4.457 4.457 3.955 0.502 RESID 85 (K): H 8.109 8.109 7.552 0.557 RESID 86 (K): N 119.839 119.839 117.890 1.949 RESID 86 (K): HA 3.918 3.918 3.960 -0.042 RESID 86 (K): CA 63.298 63.298 59.498 3.800 RESID 86 (K): H 8.577 8.577 7.581 0.996 RESID 87 (E): N 119.674 119.674 119.160 0.514 RESID 87 (E): HA 3.991 3.991 4.177 -0.186 RESID 87 (E): CA 59.239 59.239 58.033 1.206 RESID 87 (E): CB 29.112 29.112 29.390 -0.278 RESID 87 (E): H 8.402 8.402 7.746 0.656 RESID 88 (A): N 121.869 121.869 122.789 -0.920 RESID 88 (A): HA 4.082 4.082 3.716 0.366 RESID 88 (A): C 179.999 179.999 178.753 1.246 RESID 88 (A): CA 54.938 54.938 55.078 -0.140 RESID 88 (A): CB 18.417 18.417 17.889 0.528 RESID 88 (A): H 8.043 8.043 7.842 0.201 RESID 89 (E): N 115.931 115.931 117.735 -1.804 RESID 89 (E): HA 4.004 4.004 3.783 0.221 RESID 89 (E): C 178.454 178.454 178.797 -0.343 RESID 89 (E): CA 58.394 58.394 59.131 -0.737 RESID 89 (E): CB 29.144 29.144 28.979 0.165 RESID 89 (E): H 8.058 8.058 7.853 0.205 RESID 90 (R): N 119.607 119.607 116.665 2.942 RESID 90 (R): HA 4.183 4.183 4.179 0.004 RESID 90 (R): C 177.870 177.870 177.772 0.098 RESID 90 (R): CA 58.265 58.265 58.228 0.037 RESID 90 (R): CB 30.249 30.249 30.033 0.216 RESID 90 (R): H 7.791 7.791 7.748 0.043 RESID 91 (K): N 118.638 118.638 118.945 -0.307 RESID 91 (K): HA 4.197 4.197 4.193 0.004 RESID 91 (K): C 177.087 177.087 179.155 -2.068 RESID 91 (K): CA 57.606 57.606 58.495 -0.889 RESID 91 (K): CB 32.620 32.620 32.151 0.469 RESID 91 (K): H 7.709 7.709 7.640 0.069 RESID 92 (L): N 119.640 119.640 120.765 -1.125 RESID 92 (L): HA 4.329 4.329 4.221 0.108 RESID 92 (L): C 177.464 177.464 177.380 0.084 RESID 92 (L): CA 55.618 55.618 57.065 -1.447 RESID 92 (L): CB 42.355 42.355 42.368 -0.013 RESID 92 (L): H 7.766 7.766 7.949 -0.183 RESID 93 (M): N 119.121 119.121 115.351 3.770 RESID 93 (M): HA 4.570 4.570 4.541 0.029 RESID 93 (M): C 176.224 176.224 175.509 0.715 RESID 93 (M): CA 55.648 55.648 55.474 0.174 RESID 93 (M): CB 32.978 32.978 32.897 0.081 RESID 93 (M): H 7.973 7.973 7.617 0.356 RESID 94 (T): N 114.125 114.125 116.456 -2.331 RESID 94 (T): HA 4.375 4.375 4.449 -0.074 RESID 94 (T): C 173.550 173.550 172.943 0.607 RESID 94 (T): CA 61.682 61.682 61.661 0.021 RESID 94 (T): CB 70.027 70.027 70.231 -0.203 RESID 94 (T): H 8.025 8.025 7.458 0.567 N HA C CA CB H RESID 3 (S): -2.607 0.060 0.437 -0.290 0.199 -0.353 RESID 4 (E): 0.858 -0.031 ----- 0.719 -1.355 0.308 RESID 5 (Y): 0.509 0.035 ----- 0.762 -1.130 0.626 RESID 6 (R): 0.315 -0.011 -0.607 1.181 0.204 0.235 RESID 7 (E): -3.068 0.133 0.070 -0.152 -0.500 -0.007 RESID 8 (M): -2.212 0.261 -0.309 1.180 -0.139 0.547 RESID 9 (L): 2.467 0.049 -1.866 1.165 0.776 0.482 RESID 10 (L): -1.491 0.134 -2.641 0.720 1.863 0.471 RESID 11 (L): -0.933 0.176 0.969 -0.052 0.939 0.674 RESID 12 (T): 3.010 0.137 -1.124 1.314 0.194 -0.056 RESID 13 (G): 15.953 ----- -1.569 1.530 ----- -0.791 RESID 14 (L): -0.279 -0.261 0.415 0.291 0.293 1.548 RESID 15 (D): -2.308 -0.042 -0.871 -0.735 -3.049 1.225 RESID 16 (H): -0.599 0.025 ----- -0.368 -0.692 -0.588 RESID 17 (I): -2.518 0.363 1.590 0.632 -1.782 -0.363 RESID 18 (T): -1.828 -0.291 -0.968 0.163 0.769 0.051 RESID 19 (E): -5.319 0.131 ----- -0.236 0.188 -0.035 RESID 20 (E): ----- -0.007 0.728 0.689 0.239 ----- RESID 21 (E): 1.073 0.056 0.285 0.211 0.446 -0.038 RESID 22 (L): 2.650 0.061 -0.148 -0.137 0.101 1.630 RESID 23 (K): 1.589 -0.102 0.531 1.451 0.596 0.119 RESID 24 (R): -0.374 0.054 -0.735 0.112 -0.303 -0.075 RESID 25 (F): -0.200 -0.477 0.058 1.147 0.213 0.546 RESID 26 (K): -1.366 -0.278 -2.003 2.102 1.155 0.897 RESID 27 (Y): -2.694 -0.087 0.870 0.101 -0.846 -0.527 RESID 28 (F): -1.231 0.138 2.548 0.293 0.400 0.090 RESID 29 (A): 2.718 -0.206 0.299 1.605 -1.954 1.201 RESID 30 (L): -3.284 -0.744 1.741 4.206 1.208 -0.246 RESID 31 (T): 11.141 0.212 0.884 -0.111 -0.244 -0.904 RESID 32 (E): 0.773 0.005 -0.824 0.764 1.738 -0.592 RESID 33 (F): -3.837 0.047 ----- -1.561 1.523 0.791 RESID 34 (Q): ----- 0.283 -0.212 -0.070 -0.602 -0.066 RESID 35 (I): -1.515 0.298 -2.132 -1.779 2.682 -0.885 RESID 36 (A): -2.803 -0.065 0.759 -0.478 -0.237 -0.102 RESID 37 (R): 0.456 -0.254 ----- 1.355 -0.297 -0.033 RESID 38 (S): -3.011 -0.230 2.201 -0.001 -0.252 0.281 RESID 39 (T): 3.166 -0.099 -0.372 0.231 0.736 -1.066 RESID 40 (L): -2.521 0.032 -0.446 -1.481 1.277 0.207 RESID 41 (D): -0.237 0.077 -0.772 -0.722 -1.411 0.317 RESID 42 (V): -1.822 -0.297 -0.108 -0.626 1.531 -0.258 RESID 43 (A): -0.003 0.376 -0.910 -2.400 1.122 -0.184 RESID 44 (D): 2.519 -0.209 1.620 1.497 -8.168 -0.801 RESID 45 (R): 4.957 -0.549 -0.734 2.725 2.550 1.051 RESID 46 (T): 7.101 -0.296 3.824 -4.577 -37.411 0.535 RESID 47 (E): -4.145 -0.216 0.783 ----- -0.137 0.447 RESID 48 (L): -0.521 -0.122 -1.547 0.235 -0.090 -0.125 RESID 49 (A): -0.858 -0.106 -1.063 0.742 -0.029 0.063 RESID 50 (D): -2.239 0.036 0.574 0.696 -1.282 0.313 RESID 51 (H): -0.755 0.120 ----- -0.831 -2.629 0.150 RESID 52 (L): 2.551 -0.401 -0.203 0.735 -1.891 0.269 RESID 53 (I): 1.201 -0.464 -0.032 2.893 0.770 0.600 RESID 54 (Q): 2.997 0.017 0.231 0.722 0.348 0.419 RESID 55 (S): -4.647 0.103 0.823 0.545 0.670 -0.040 RESID 56 (A): -1.840 0.243 1.675 0.433 1.212 0.182 RESID 57 (G): 3.337 ----- 0.941 -0.575 ----- 0.359 RESID 58 (A): 0.370 -0.113 -1.989 1.964 0.188 0.264 RESID 59 (A): -1.990 -1.343 1.087 0.267 0.213 -0.368 RESID 60 (S): -1.917 -0.059 -0.683 -1.403 0.045 -0.162 RESID 61 (A): -2.575 -0.030 -0.129 0.782 0.188 1.032 RESID 62 (V): -1.638 0.097 -0.494 1.060 0.267 -0.704 RESID 63 (T): 4.688 0.129 0.100 3.036 -1.066 0.065 RESID 64 (K): -0.720 -0.237 0.199 1.283 3.141 1.083 RESID 65 (A): -1.267 -0.237 -0.996 1.043 0.024 0.333 RESID 66 (I): 0.621 -0.217 -0.319 4.402 1.190 1.047 RESID 67 (N): -1.811 -0.047 0.292 -0.132 -0.538 -0.067 RESID 68 (I): 0.808 -0.495 -0.167 1.387 -0.792 0.087 RESID 69 (F): -2.118 0.050 1.051 1.331 -1.567 0.846 RESID 70 (Q): -0.686 0.292 1.982 1.022 -0.746 0.085 RESID 71 (K): 5.716 -0.121 1.398 2.055 0.186 0.507 RESID 72 (L): -0.148 -0.147 -2.070 -1.016 -0.636 0.561 RESID 73 (N): -0.927 -0.239 0.680 0.367 -3.972 0.348 RESID 74 (Y): 3.804 0.298 2.119 -2.864 -2.747 1.553 RESID 75 (M): -1.884 0.208 2.571 -0.269 -1.336 -0.204 RESID 76 (H): -0.025 -0.022 ----- -0.030 -2.036 0.899 RESID 77 (I): -0.241 -0.273 -0.339 1.268 -0.211 -0.504 RESID 78 (A): -1.949 0.010 0.552 0.760 0.991 -0.162 RESID 79 (N): -3.312 -0.281 0.214 0.092 0.160 0.587 RESID 80 (A): 2.151 -0.045 1.010 0.380 -0.225 0.128 RESID 81 (L): 0.571 0.009 -1.322 -0.024 0.584 1.179 RESID 82 (E): 1.823 0.077 0.250 0.473 -0.136 0.062 RESID 83 (E): -1.283 -0.048 0.605 1.268 -0.787 0.463 RESID 84 (K): -0.696 0.038 ----- 1.180 ----- 0.967 RESID 85 (K): -0.016 0.502 ----- ----- ----- 0.557 RESID 86 (K): 1.949 -0.042 ----- 3.800 ----- 0.996 RESID 87 (E): 0.514 -0.186 ----- 1.206 -0.278 0.656 RESID 88 (A): -0.920 0.366 1.246 -0.140 0.528 0.201 RESID 89 (E): -1.804 0.221 -0.343 -0.737 0.165 0.205 RESID 90 (R): 2.942 0.004 0.098 0.037 0.216 0.043 RESID 91 (K): -0.307 0.004 -2.068 -0.889 0.469 0.069 RESID 92 (L): -1.125 0.108 0.084 -1.447 -0.013 -0.183 RESID 93 (M): 3.770 0.029 0.715 0.174 0.081 0.356 RESID 94 (T): -2.331 -0.074 0.607 0.021 -0.203 0.567 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 91 Average Difference: -0.039 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 95 Average Difference: 0.034 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 81 Average Difference: -0.120 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 91 Average Difference: -0.456 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 4.248 ppm Count: 88 Average Difference: 0.565 +/- 4.235 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 92 Average Difference: -0.232 +/- 0.568 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 123.339 -3.571 RESID 2 (E): HA 4.020 4.020 4.220 -0.200 RESID 2 (E): C 178.535 178.535 177.549 0.986 RESID 2 (E): CA 60.749 60.749 60.150 0.599 RESID 2 (E): CB 29.107 29.107 29.487 -0.380 RESID 2 (E): H 8.426 8.426 8.966 -0.540 RESID 3 (S): N 113.553 113.553 114.542 -0.989 RESID 3 (S): HA 4.235 4.235 4.246 -0.011 RESID 3 (S): C 176.578 176.578 176.610 -0.032 RESID 3 (S): CA 61.448 61.448 61.261 0.187 RESID 3 (S): CB 62.746 62.746 62.602 0.143 RESID 3 (S): H 8.151 8.151 8.199 -0.048 RESID 4 (E): N 122.599 122.599 121.095 1.504 RESID 4 (E): HA 4.077 4.077 4.203 -0.126 RESID 4 (E): CA 59.416 59.416 58.488 0.928 RESID 4 (E): CB 28.261 28.261 28.931 -0.670 RESID 4 (E): H 8.051 8.051 8.638 -0.587 RESID 5 (Y): N 119.991 119.991 120.638 -0.647 RESID 5 (Y): HA 4.472 4.472 4.295 0.177 RESID 5 (Y): CA 60.913 60.913 61.113 -0.200 RESID 5 (Y): CB 37.953 37.953 38.760 -0.807 RESID 5 (Y): H 8.339 8.339 8.021 0.318 RESID 6 (R): N 120.010 120.010 118.450 1.560 RESID 6 (R): HA 3.759 3.759 3.754 0.005 RESID 6 (R): C 177.365 177.365 177.956 -0.591 RESID 6 (R): CA 60.661 60.661 59.353 1.308 RESID 6 (R): CB 30.338 30.338 29.578 0.760 RESID 6 (R): H 8.202 8.202 8.380 -0.178 RESID 7 (E): N 116.287 116.287 120.612 -4.325 RESID 7 (E): HA 4.050 4.050 3.995 0.055 RESID 7 (E): C 178.544 178.544 178.469 0.075 RESID 7 (E): CA 59.414 59.414 59.236 0.179 RESID 7 (E): CB 29.023 29.023 29.572 -0.548 RESID 7 (E): H 8.165 8.165 7.748 0.417 RESID 8 (M): N 116.181 116.181 118.737 -2.556 RESID 8 (M): HA 4.411 4.411 4.117 0.294 RESID 8 (M): C 177.616 177.616 177.836 -0.220 RESID 8 (M): CA 59.067 59.067 58.764 0.303 RESID 8 (M): CB 32.089 32.089 32.740 -0.651 RESID 8 (M): H 8.168 8.168 7.586 0.582 RESID 9 (L): N 122.056 122.056 117.667 4.389 RESID 9 (L): HA 3.981 3.981 3.934 0.047 RESID 9 (L): C 177.211 177.211 177.722 -0.511 RESID 9 (L): CA 58.501 58.501 56.917 1.584 RESID 9 (L): CB 42.298 42.298 41.974 0.324 RESID 9 (L): H 7.883 7.883 7.227 0.656 RESID 10 (L): N 117.952 117.952 116.182 1.770 RESID 10 (L): HA 3.954 3.954 3.878 0.076 RESID 10 (L): C 176.132 176.132 179.217 -3.085 RESID 10 (L): CA 58.392 58.392 56.908 1.484 RESID 10 (L): CB 43.732 43.732 42.287 1.445 RESID 10 (L): H 8.011 8.011 7.539 0.472 RESID 11 (L): N 116.301 116.301 117.176 -0.875 RESID 11 (L): HA 4.150 4.150 4.111 0.039 RESID 11 (L): C 179.384 179.384 178.594 0.790 RESID 11 (L): CA 57.940 57.940 57.769 0.171 RESID 11 (L): CB 41.667 41.667 40.541 1.126 RESID 11 (L): H 8.916 8.916 8.305 0.611 RESID 12 (T): N 112.429 112.429 115.875 -3.446 RESID 12 (T): HA 4.148 4.148 4.076 0.072 RESID 12 (T): C 174.055 174.055 175.693 -1.638 RESID 12 (T): CA 65.127 65.127 66.162 -1.035 RESID 12 (T): CB 68.421 68.421 68.107 0.314 RESID 12 (T): H 7.753 7.753 7.644 0.109 RESID 13 (G): N 124.320 124.320 108.655 15.665 RESID 13 (G): C 173.259 173.259 176.265 -3.006 RESID 13 (G): CA 46.434 46.434 45.291 1.143 RESID 13 (G): H 7.019 7.019 7.704 -0.685 RESID 14 (L): N 121.922 121.922 122.599 -0.677 RESID 14 (L): HA 3.916 3.916 4.126 -0.210 RESID 14 (L): C 178.842 178.842 178.845 -0.003 RESID 14 (L): CA 58.050 58.050 57.554 0.496 RESID 14 (L): CB 41.826 41.826 41.171 0.655 RESID 14 (L): H 8.941 8.941 7.420 1.521 RESID 15 (D): N 115.417 115.417 116.062 -0.645 RESID 15 (D): HA 4.499 4.499 4.566 -0.067 RESID 15 (D): C 175.905 175.905 176.158 -0.253 RESID 15 (D): CA 54.805 54.805 55.649 -0.844 RESID 15 (D): CB 37.826 37.826 40.597 -2.772 RESID 15 (D): H 9.012 9.012 8.095 0.917 RESID 16 (H): N 114.840 114.840 116.613 -1.773 RESID 16 (H): HA 4.734 4.734 4.660 0.074 RESID 16 (H): CA 55.572 55.572 55.608 -0.036 RESID 16 (H): CB 29.222 29.222 31.044 -1.822 RESID 16 (H): H 7.807 7.807 7.920 -0.113 RESID 17 (I): N 111.347 111.347 115.052 -3.705 RESID 17 (I): HA 4.961 4.961 4.707 0.254 RESID 17 (I): C 176.154 176.154 175.559 0.595 RESID 17 (I): CA 59.512 59.512 58.996 0.516 RESID 17 (I): CB 39.674 39.674 41.234 -1.560 RESID 17 (I): H 7.041 7.041 7.471 -0.430 RESID 18 (T): N 114.804 114.804 113.373 1.431 RESID 18 (T): HA 4.384 4.384 4.454 -0.070 RESID 18 (T): C 174.991 174.991 175.280 -0.289 RESID 18 (T): CA 61.063 61.063 60.845 0.218 RESID 18 (T): CB 71.227 71.227 70.388 0.839 RESID 18 (T): H 8.672 8.672 8.753 -0.081 RESID 19 (E): N 119.385 119.385 121.429 -2.044 RESID 19 (E): HA 4.032 4.032 4.024 0.008 RESID 19 (E): CA 59.872 59.872 60.151 -0.279 RESID 19 (E): CB 28.951 28.951 29.494 -0.543 RESID 19 (E): H 8.886 8.886 8.900 -0.014 RESID 20 (E): HA 4.090 4.090 4.068 0.022 RESID 20 (E): C 179.664 179.664 179.106 0.558 RESID 20 (E): CA 59.595 59.595 59.117 0.478 RESID 20 (E): CB 29.043 29.043 29.011 0.032 RESID 21 (E): N 120.346 120.346 119.553 0.793 RESID 21 (E): HA 4.270 4.270 4.178 0.092 RESID 21 (E): C 179.079 179.079 178.811 0.268 RESID 21 (E): CA 58.518 58.518 58.073 0.445 RESID 21 (E): CB 29.885 29.885 29.762 0.123 RESID 21 (E): H 7.611 7.611 7.565 0.046 RESID 22 (L): N 122.508 122.508 121.428 1.080 RESID 22 (L): HA 4.132 4.132 4.084 0.048 RESID 22 (L): C 178.698 178.698 178.551 0.147 RESID 22 (L): CA 57.861 57.861 58.327 -0.466 RESID 22 (L): CB 41.720 41.720 42.233 -0.513 RESID 22 (L): H 9.016 9.016 8.025 0.991 RESID 23 (K): N 119.162 119.162 116.672 2.490 RESID 23 (K): HA 3.986 3.986 4.103 -0.117 RESID 23 (K): C 179.624 179.624 178.830 0.794 RESID 23 (K): CA 60.691 60.691 59.046 1.645 RESID 23 (K): CB 32.394 32.394 31.822 0.572 RESID 23 (K): H 7.777 7.777 7.801 -0.024 RESID 24 (R): N 119.502 119.502 120.752 -1.250 RESID 24 (R): HA 4.201 4.201 4.165 0.036 RESID 24 (R): C 178.260 178.260 178.621 -0.361 RESID 24 (R): CA 59.232 59.232 59.352 -0.120 RESID 24 (R): CB 29.794 29.794 30.166 -0.372 RESID 24 (R): H 7.397 7.397 7.444 -0.047 RESID 25 (F): N 120.567 120.567 120.222 0.345 RESID 25 (F): HA 3.868 3.868 4.342 -0.474 RESID 25 (F): C 177.302 177.302 177.188 0.114 RESID 25 (F): CA 62.181 62.181 61.314 0.867 RESID 25 (F): CB 39.543 39.543 39.171 0.372 RESID 25 (F): H 8.798 8.798 8.101 0.697 RESID 26 (K): N 117.901 117.901 118.969 -1.068 RESID 26 (K): HA 3.674 3.674 3.746 -0.072 RESID 26 (K): C 177.118 177.118 179.153 -2.035 RESID 26 (K): CA 60.962 60.962 59.347 1.615 RESID 26 (K): CB 33.039 33.039 32.251 0.788 RESID 26 (K): H 8.841 8.841 7.839 1.002 RESID 27 (Y): N 118.480 118.480 121.962 -3.482 RESID 27 (Y): HA 4.156 4.156 4.165 -0.009 RESID 27 (Y): C 178.460 178.460 177.098 1.362 RESID 27 (Y): CA 61.457 61.457 61.833 -0.376 RESID 27 (Y): CB 37.747 37.747 38.709 -0.962 RESID 27 (Y): H 7.645 7.645 8.087 -0.442 RESID 28 (F): N 117.525 117.525 116.528 0.997 RESID 28 (F): HA 4.246 4.246 4.106 0.140 RESID 28 (F): C 178.827 178.827 177.186 1.641 RESID 28 (F): CA 60.802 60.802 60.984 -0.182 RESID 28 (F): CB 40.077 40.077 39.120 0.957 RESID 28 (F): H 7.741 7.741 7.882 -0.141 RESID 29 (A): N 123.372 123.372 120.641 2.731 RESID 29 (A): HA 3.973 3.973 4.146 -0.173 RESID 29 (A): C 178.340 178.340 178.035 0.305 RESID 29 (A): CA 55.322 55.322 53.827 1.495 RESID 29 (A): CB 17.204 17.204 19.032 -1.828 RESID 29 (A): H 8.840 8.840 7.784 1.056 RESID 30 (L): N 117.039 117.039 119.945 -2.906 RESID 30 (L): HA 4.039 4.039 4.825 -0.786 RESID 30 (L): C 178.373 178.373 176.288 2.085 RESID 30 (L): CA 58.344 58.344 53.906 4.438 RESID 30 (L): CB 41.927 41.927 40.935 0.992 RESID 30 (L): H 7.443 7.443 7.723 -0.280 RESID 31 (T): N 125.874 125.874 114.610 11.264 RESID 31 (T): HA 4.228 4.228 4.109 0.119 RESID 31 (T): C 176.282 176.282 175.583 0.699 RESID 31 (T): CA 63.328 63.328 63.103 0.225 RESID 31 (T): CB 69.170 69.170 69.678 -0.508 RESID 31 (T): H 7.014 7.014 7.909 -0.894 RESID 32 (E): N 120.558 120.558 120.087 0.471 RESID 32 (E): HA 4.152 4.152 4.148 0.004 RESID 32 (E): C 175.968 175.968 176.864 -0.896 RESID 32 (E): CA 57.781 57.781 57.381 0.400 RESID 32 (E): CB 31.061 31.061 28.910 2.151 RESID 32 (E): H 7.808 7.808 8.386 -0.578 RESID 33 (F): N 114.045 114.045 118.011 -3.966 RESID 33 (F): HA 4.470 4.470 4.462 0.008 RESID 33 (F): CA 57.498 57.498 58.779 -1.281 RESID 33 (F): CB 40.543 40.543 38.944 1.599 RESID 33 (F): H 8.390 8.390 7.580 0.810 RESID 34 (Q): HA 4.270 4.270 3.939 0.331 RESID 34 (Q): C 174.516 174.516 175.010 -0.494 RESID 34 (Q): CA 56.154 56.154 55.796 0.358 RESID 34 (Q): CB 26.321 26.321 27.209 -0.888 RESID 34 (Q): H 7.968 7.968 8.127 -0.159 RESID 35 (I): N 119.653 119.653 121.293 -1.640 RESID 35 (I): HA 4.371 4.371 3.933 0.438 RESID 35 (I): C 173.592 173.592 175.403 -1.811 RESID 35 (I): CA 59.410 59.410 61.447 -2.037 RESID 35 (I): CB 41.757 41.757 38.961 2.796 RESID 35 (I): H 7.455 7.455 8.007 -0.552 RESID 36 (A): N 126.668 126.668 128.201 -1.533 RESID 36 (A): HA 4.268 4.268 4.414 -0.146 RESID 36 (A): C 178.784 178.784 178.037 0.747 RESID 36 (A): CA 52.182 52.182 52.019 0.163 RESID 36 (A): CB 19.265 19.265 19.511 -0.246 RESID 36 (A): H 8.238 8.238 8.441 -0.203 RESID 37 (R): N 123.068 123.068 124.123 -1.055 RESID 37 (R): HA 3.816 3.816 4.087 -0.271 RESID 37 (R): CA 59.838 59.838 58.264 1.574 RESID 37 (R): CB 29.932 29.932 30.086 -0.154 RESID 37 (R): H 8.820 8.820 8.885 -0.065 RESID 38 (S): N 112.348 112.348 114.241 -1.893 RESID 38 (S): HA 4.178 4.178 4.350 -0.172 RESID 38 (S): C 178.315 178.315 176.001 2.314 RESID 38 (S): CA 60.772 60.772 60.531 0.241 RESID 38 (S): CB 62.061 62.061 62.835 -0.774 RESID 38 (S): H 8.517 8.517 8.343 0.174 RESID 39 (T): N 117.311 117.311 114.497 2.814 RESID 39 (T): HA 4.025 4.025 4.187 -0.162 RESID 39 (T): C 175.203 175.203 176.068 -0.865 RESID 39 (T): CA 64.904 64.904 64.094 0.810 RESID 39 (T): CB 68.726 68.726 68.812 -0.086 RESID 39 (T): H 7.231 7.231 7.667 -0.436 RESID 40 (L): N 118.713 118.713 120.559 -1.846 RESID 40 (L): HA 4.031 4.031 3.977 0.054 RESID 40 (L): C 177.743 177.743 178.181 -0.438 RESID 40 (L): CA 56.063 56.063 56.798 -0.735 RESID 40 (L): CB 42.294 42.294 41.277 1.017 RESID 40 (L): H 7.552 7.552 7.331 0.221 RESID 41 (D): N 119.468 119.468 119.401 0.067 RESID 41 (D): HA 4.497 4.497 4.459 0.038 RESID 41 (D): C 177.111 177.111 177.747 -0.636 RESID 41 (D): CA 56.594 56.594 57.023 -0.429 RESID 41 (D): CB 39.954 39.954 41.346 -1.393 RESID 41 (D): H 8.153 8.153 7.699 0.454 RESID 42 (V): N 111.960 111.960 113.855 -1.895 RESID 42 (V): HA 4.328 4.328 4.533 -0.205 RESID 42 (V): C 175.994 175.994 176.137 -0.143 RESID 42 (V): CA 60.742 60.742 60.715 0.027 RESID 42 (V): CB 32.741 32.741 30.950 1.791 RESID 42 (V): H 7.293 7.293 7.618 -0.325 RESID 43 (A): N 124.575 124.575 125.085 -0.510 RESID 43 (A): HA 4.326 4.326 3.968 0.358 RESID 43 (A): C 177.972 177.972 179.222 -1.250 RESID 43 (A): CA 53.078 53.078 55.746 -2.668 RESID 43 (A): CB 19.451 19.451 18.473 0.979 RESID 43 (A): H 7.626 7.626 7.889 -0.263 RESID 44 (D): N 119.810 119.810 117.453 2.357 RESID 44 (D): HA 4.060 4.060 4.311 -0.251 RESID 44 (D): C 179.346 179.346 177.811 1.535 RESID 44 (D): CA 58.324 58.324 56.745 1.579 RESID 44 (D): CB 31.932 31.932 40.096 -8.164 RESID 44 (D): H 8.002 8.002 8.875 -0.873 RESID 45 (R): N 123.564 123.564 118.513 5.051 RESID 45 (R): HA 3.769 3.769 4.305 -0.536 RESID 45 (R): C 177.492 177.492 178.230 -0.738 RESID 45 (R): CA 60.809 60.809 58.207 2.602 RESID 45 (R): CB 33.014 33.014 30.454 2.560 RESID 45 (R): H 8.611 8.611 7.550 1.061 RESID 46 (T): N 118.315 118.315 110.821 7.494 RESID 46 (T): HA 4.051 4.051 4.307 -0.256 RESID 46 (T): C 179.947 179.947 176.474 3.473 RESID 46 (T): CA 59.605 59.605 64.349 -4.744 RESID 46 (T): CB 32.375 32.375 69.779 -37.404 RESID 46 (T): H 8.182 8.182 7.806 0.376 RESID 47 (E): N 118.691 118.691 121.252 -2.561 RESID 47 (E): HA 4.022 4.022 4.216 -0.194 RESID 47 (E): C 179.758 179.758 178.922 0.836 RESID 47 (E): CB 29.199 29.199 29.456 -0.257 RESID 47 (E): H 8.117 8.117 7.734 0.383 RESID 48 (L): N 120.020 120.020 121.436 -1.416 RESID 48 (L): HA 3.759 3.759 3.968 -0.209 RESID 48 (L): C 177.474 177.474 178.879 -1.405 RESID 48 (L): CA 58.574 58.574 57.912 0.662 RESID 48 (L): CB 41.602 41.602 41.776 -0.174 RESID 48 (L): H 8.355 8.355 8.268 0.087 RESID 49 (A): N 120.164 120.164 120.571 -0.407 RESID 49 (A): HA 3.689 3.689 3.849 -0.160 RESID 49 (A): C 178.552 178.552 179.180 -0.628 RESID 49 (A): CA 56.129 56.129 55.535 0.594 RESID 49 (A): CB 17.636 17.636 17.817 -0.181 RESID 49 (A): H 8.224 8.224 7.635 0.589 RESID 50 (D): N 115.824 115.824 118.137 -2.313 RESID 50 (D): HA 4.418 4.418 4.328 0.090 RESID 50 (D): C 179.108 179.108 177.770 1.338 RESID 50 (D): CA 57.921 57.921 57.208 0.713 RESID 50 (D): CB 39.763 39.763 40.881 -1.118 RESID 50 (D): H 8.041 8.041 7.646 0.395 RESID 51 (H): N 117.866 117.866 120.035 -2.169 RESID 51 (H): HA 4.465 4.465 4.300 0.165 RESID 51 (H): CA 58.490 58.490 59.715 -1.225 RESID 51 (H): CB 28.065 28.065 30.658 -2.593 RESID 51 (H): H 8.541 8.541 8.052 0.489 RESID 52 (L): N 120.279 120.279 118.021 2.258 RESID 52 (L): HA 3.626 3.626 3.948 -0.322 RESID 52 (L): C 178.488 178.488 179.281 -0.793 RESID 52 (L): CA 58.380 58.380 58.069 0.311 RESID 52 (L): CB 39.431 39.431 41.420 -1.989 RESID 52 (L): H 8.529 8.529 8.307 0.222 RESID 53 (I): N 119.478 119.478 114.308 5.170 RESID 53 (I): HA 3.439 3.439 3.994 -0.555 RESID 53 (I): C 178.798 178.798 177.435 1.363 RESID 53 (I): CA 64.985 64.985 62.776 2.209 RESID 53 (I): CB 37.653 37.653 37.192 0.461 RESID 53 (I): H 8.069 8.069 7.578 0.491 RESID 54 (Q): N 119.904 119.904 118.616 1.288 RESID 54 (Q): HA 4.020 4.020 3.934 0.086 RESID 54 (Q): C 177.668 177.668 177.620 0.048 RESID 54 (Q): CA 58.660 58.660 58.285 0.375 RESID 54 (Q): CB 28.489 28.489 28.140 0.349 RESID 54 (Q): H 8.382 8.382 7.675 0.707 RESID 55 (S): N 110.647 110.647 114.374 -3.727 RESID 55 (S): HA 4.353 4.353 4.193 0.160 RESID 55 (S): C 175.910 175.910 175.088 0.822 RESID 55 (S): CA 61.019 61.019 60.889 0.130 RESID 55 (S): CB 63.997 63.997 63.301 0.696 RESID 55 (S): H 7.623 7.623 7.603 0.020 RESID 56 (A): N 118.590 118.590 120.700 -2.110 RESID 56 (A): HA 4.725 4.725 4.450 0.275 RESID 56 (A): C 178.537 178.537 176.663 1.874 RESID 56 (A): CA 52.712 52.712 52.359 0.353 RESID 56 (A): CB 21.762 21.762 20.974 0.788 RESID 56 (A): H 7.908 7.908 7.679 0.229 RESID 57 (G): N 109.060 109.060 105.516 3.544 RESID 57 (G): C 174.410 174.410 173.371 1.039 RESID 57 (G): CA 44.231 44.231 45.450 -1.219 RESID 57 (G): H 7.996 7.996 7.685 0.311 RESID 58 (A): N 123.460 123.460 123.401 0.059 RESID 58 (A): HA 4.006 4.006 4.089 -0.083 RESID 58 (A): C 177.285 177.285 179.252 -1.967 RESID 58 (A): CA 57.081 57.081 54.788 2.293 RESID 58 (A): CB 19.206 19.206 18.879 0.327 RESID 58 (A): H 8.710 8.710 8.502 0.208 RESID 59 (A): N 118.918 118.918 120.468 -1.550 RESID 59 (A): HA 2.947 2.947 4.220 -1.273 RESID 59 (A): C 181.017 181.017 180.280 0.737 RESID 59 (A): CA 55.393 55.393 55.176 0.217 RESID 59 (A): CB 18.030 18.030 18.068 -0.038 RESID 59 (A): H 8.272 8.272 8.464 -0.192 RESID 60 (S): N 112.905 112.905 114.044 -1.139 RESID 60 (S): HA 4.130 4.130 4.214 -0.084 RESID 60 (S): C 176.246 176.246 176.485 -0.239 RESID 60 (S): CA 60.601 60.601 61.511 -0.910 RESID 60 (S): CB 62.796 62.796 62.704 0.092 RESID 60 (S): H 8.218 8.218 7.832 0.386 RESID 61 (A): N 121.207 121.207 124.491 -3.284 RESID 61 (A): HA 4.156 4.156 4.198 -0.042 RESID 61 (A): C 179.639 179.639 179.785 -0.146 RESID 61 (A): CA 55.655 55.655 55.104 0.551 RESID 61 (A): CB 18.550 18.550 18.321 0.229 RESID 61 (A): H 8.583 8.583 7.879 0.704 RESID 62 (V): N 116.024 116.024 116.677 -0.653 RESID 62 (V): HA 3.673 3.673 3.706 -0.033 RESID 62 (V): C 177.567 177.567 177.767 -0.200 RESID 62 (V): CA 67.903 67.903 66.267 1.636 RESID 62 (V): CB 31.553 31.553 30.953 0.600 RESID 62 (V): H 7.517 7.517 8.533 -1.016 RESID 63 (T): N 117.797 117.797 109.883 7.914 RESID 63 (T): HA 4.318 4.318 4.291 0.027 RESID 63 (T): C 176.800 176.800 176.799 0.001 RESID 63 (T): CA 68.590 68.590 64.987 3.603 RESID 63 (T): CB 67.818 67.818 69.424 -1.606 RESID 63 (T): H 8.007 8.007 7.471 0.536 RESID 64 (K): N 121.300 121.300 121.798 -0.498 RESID 64 (K): HA 3.897 3.897 4.115 -0.218 RESID 64 (K): C 178.721 178.721 178.616 0.105 RESID 64 (K): CA 59.942 59.942 58.931 1.010 RESID 64 (K): CB 34.238 34.238 31.847 2.391 RESID 64 (K): H 8.771 8.771 7.794 0.977 RESID 65 (A): N 121.115 121.115 122.494 -1.379 RESID 65 (A): HA 4.052 4.052 4.254 -0.202 RESID 65 (A): C 178.759 178.759 179.543 -0.784 RESID 65 (A): CA 56.050 56.050 55.004 1.046 RESID 65 (A): CB 18.244 18.244 18.281 -0.037 RESID 65 (A): H 8.598 8.598 8.360 0.238 RESID 66 (I): N 118.735 118.735 118.048 0.687 RESID 66 (I): HA 3.649 3.649 3.771 -0.122 RESID 66 (I): C 177.252 177.252 177.729 -0.477 RESID 66 (I): CA 67.959 67.959 64.017 3.942 RESID 66 (I): CB 38.049 38.049 36.709 1.340 RESID 66 (I): H 8.657 8.657 7.677 0.980 RESID 67 (N): N 117.463 117.463 119.207 -1.744 RESID 67 (N): HA 4.407 4.407 4.847 -0.440 RESID 67 (N): C 178.095 178.095 178.326 -0.231 RESID 67 (N): CA 56.569 56.569 56.190 0.379 RESID 67 (N): CB 38.381 38.381 38.307 0.074 RESID 67 (N): H 7.525 7.525 7.844 -0.319 RESID 68 (I): N 120.886 120.886 120.094 0.792 RESID 68 (I): HA 3.246 3.246 3.775 -0.529 RESID 68 (I): C 177.540 177.540 177.957 -0.417 RESID 68 (I): CA 66.216 66.216 65.047 1.169 RESID 68 (I): CB 37.416 37.416 38.267 -0.852 RESID 68 (I): H 8.170 8.170 7.470 0.700 RESID 69 (F): N 117.836 117.836 120.193 -2.357 RESID 69 (F): HA 4.398 4.398 4.084 0.314 RESID 69 (F): C 178.279 178.279 177.006 1.273 RESID 69 (F): CA 62.837 62.837 62.079 0.758 RESID 69 (F): CB 37.994 37.994 39.209 -1.215 RESID 69 (F): H 8.963 8.963 8.566 0.397 RESID 70 (Q): N 118.145 118.145 118.896 -0.751 RESID 70 (Q): HA 4.142 4.142 3.901 0.241 RESID 70 (Q): C 180.057 180.057 178.120 1.937 RESID 70 (Q): CA 59.786 59.786 58.843 0.943 RESID 70 (Q): CB 27.673 27.673 28.409 -0.736 RESID 70 (Q): H 8.480 8.480 8.518 -0.038 RESID 71 (K): N 123.368 123.368 117.553 5.815 RESID 71 (K): HA 3.925 3.925 4.070 -0.145 RESID 71 (K): C 178.755 178.755 177.373 1.382 RESID 71 (K): CA 59.502 59.502 57.565 1.937 RESID 71 (K): CB 32.028 32.028 32.053 -0.025 RESID 71 (K): H 8.099 8.099 7.588 0.511 RESID 72 (L): N 117.830 117.830 118.610 -0.780 RESID 72 (L): HA 3.992 3.992 4.165 -0.173 RESID 72 (L): C 175.462 175.462 177.785 -2.323 RESID 72 (L): CA 55.069 55.069 56.401 -1.332 RESID 72 (L): CB 42.155 42.155 43.153 -0.998 RESID 72 (L): H 7.866 7.866 7.434 0.432 RESID 73 (N): N 113.996 113.996 115.987 -1.991 RESID 73 (N): HA 4.339 4.339 4.514 -0.175 RESID 73 (N): C 175.753 175.753 174.444 1.309 RESID 73 (N): CA 54.474 54.474 53.781 0.693 RESID 73 (N): CB 37.479 37.479 40.673 -3.195 RESID 73 (N): H 8.026 8.026 7.922 0.104 RESID 74 (Y): N 122.244 122.244 118.056 4.188 RESID 74 (Y): HA 5.277 5.277 4.792 0.485 RESID 74 (Y): C 177.548 177.548 175.041 2.507 RESID 74 (Y): CA 54.059 54.059 56.754 -2.695 RESID 74 (Y): CB 35.376 35.376 38.669 -3.293 RESID 74 (Y): H 8.613 8.613 7.003 1.610 RESID 75 (M): N 117.619 117.619 122.024 -4.405 RESID 75 (M): HA 4.275 4.275 3.912 0.363 RESID 75 (M): C 178.716 178.716 175.885 2.831 RESID 75 (M): CA 57.231 57.231 58.879 -1.648 RESID 75 (M): CB 30.304 30.304 32.266 -1.962 RESID 75 (M): H 7.722 7.722 7.967 -0.245 RESID 76 (H): N 117.559 117.559 117.092 0.467 RESID 76 (H): HA 4.467 4.467 4.457 0.010 RESID 76 (H): CA 58.997 58.997 59.084 -0.087 RESID 76 (H): CB 27.437 27.437 29.550 -2.113 RESID 76 (H): H 8.865 8.865 8.123 0.742 RESID 77 (I): N 119.750 119.750 119.812 -0.062 RESID 77 (I): HA 3.584 3.584 3.756 -0.172 RESID 77 (I): C 177.168 177.168 177.944 -0.776 RESID 77 (I): CA 64.204 64.204 64.034 0.170 RESID 77 (I): CB 37.800 37.800 37.788 0.012 RESID 77 (I): H 7.356 7.356 7.592 -0.236 RESID 78 (A): N 120.662 120.662 122.131 -1.469 RESID 78 (A): HA 3.930 3.930 3.902 0.028 RESID 78 (A): C 178.936 178.936 178.678 0.258 RESID 78 (A): CA 56.421 56.421 55.656 0.765 RESID 78 (A): CB 18.987 18.987 18.253 0.734 RESID 78 (A): H 8.054 8.054 8.669 -0.615 RESID 79 (N): N 114.176 114.176 116.863 -2.687 RESID 79 (N): HA 4.444 4.444 4.692 -0.248 RESID 79 (N): C 177.625 177.625 177.632 -0.007 RESID 79 (N): CA 56.051 56.051 55.932 0.119 RESID 79 (N): CB 38.224 38.224 37.936 0.288 RESID 79 (N): H 8.531 8.531 7.751 0.780 RESID 80 (A): N 123.670 123.670 121.809 1.861 RESID 80 (A): HA 4.128 4.128 4.207 -0.079 RESID 80 (A): C 180.727 180.727 179.401 1.326 RESID 80 (A): CA 55.162 55.162 54.595 0.567 RESID 80 (A): CB 18.262 18.262 18.529 -0.267 RESID 80 (A): H 7.822 7.822 7.894 -0.071 RESID 81 (L): N 120.065 120.065 119.378 0.687 RESID 81 (L): HA 3.992 3.992 3.933 0.059 RESID 81 (L): C 177.550 177.550 178.782 -1.232 RESID 81 (L): CA 57.873 57.873 57.364 0.510 RESID 81 (L): CB 42.339 42.339 41.854 0.485 RESID 81 (L): H 8.526 8.526 7.595 0.931 RESID 82 (E): N 119.844 119.844 117.844 2.000 RESID 82 (E): HA 3.995 3.995 3.896 0.099 RESID 82 (E): C 178.510 178.510 178.530 -0.020 RESID 82 (E): CA 59.671 59.671 59.200 0.471 RESID 82 (E): CB 28.804 28.804 28.831 -0.027 RESID 82 (E): H 8.429 8.429 8.284 0.145 RESID 83 (E): N 118.585 118.585 119.829 -1.244 RESID 83 (E): HA 4.054 4.054 4.101 -0.047 RESID 83 (E): C 179.516 179.516 178.985 0.531 RESID 83 (E): CA 59.904 59.904 58.640 1.264 RESID 83 (E): CB 28.959 28.959 29.696 -0.737 RESID 83 (E): H 8.138 8.138 7.781 0.357 RESID 84 (K): N 119.135 119.135 119.812 -0.677 RESID 84 (K): HA 4.120 4.120 4.091 0.029 RESID 84 (K): CA 59.708 59.708 58.588 1.120 RESID 84 (K): H 8.690 8.690 7.754 0.936 RESID 85 (K): N 118.012 118.012 117.975 0.037 RESID 85 (K): HA 4.457 4.457 4.056 0.401 RESID 85 (K): H 8.109 8.109 7.588 0.521 RESID 86 (K): N 119.839 119.839 117.173 2.666 RESID 86 (K): HA 3.918 3.918 4.002 -0.084 RESID 86 (K): CA 63.298 63.298 58.961 4.337 RESID 86 (K): H 8.577 8.577 7.587 0.990 RESID 87 (E): N 119.674 119.674 118.988 0.686 RESID 87 (E): HA 3.991 3.991 4.154 -0.163 RESID 87 (E): CA 59.239 59.239 58.462 0.777 RESID 87 (E): CB 29.112 29.112 29.625 -0.513 RESID 87 (E): H 8.402 8.402 7.745 0.657 RESID 88 (A): N 121.869 121.869 122.447 -0.578 RESID 88 (A): HA 4.082 4.082 3.822 0.260 RESID 88 (A): C 179.999 179.999 179.606 0.393 RESID 88 (A): CA 54.938 54.938 54.889 0.049 RESID 88 (A): CB 18.417 18.417 17.484 0.933 RESID 88 (A): H 8.043 8.043 7.543 0.500 RESID 89 (E): N 115.931 115.931 118.381 -2.450 RESID 89 (E): HA 4.004 4.004 3.940 0.064 RESID 89 (E): C 178.454 178.454 178.336 0.118 RESID 89 (E): CA 58.394 58.394 59.172 -0.778 RESID 89 (E): CB 29.144 29.144 29.037 0.107 RESID 89 (E): H 8.058 8.058 7.796 0.262 RESID 90 (R): N 119.607 119.607 115.716 3.891 RESID 90 (R): HA 4.183 4.183 4.136 0.047 RESID 90 (R): C 177.870 177.870 178.252 -0.382 RESID 90 (R): CA 58.265 58.265 57.993 0.272 RESID 90 (R): CB 30.249 30.249 29.863 0.386 RESID 90 (R): H 7.791 7.791 7.798 -0.007 RESID 91 (K): N 118.638 118.638 120.264 -1.626 RESID 91 (K): HA 4.197 4.197 4.081 0.116 RESID 91 (K): C 177.087 177.087 179.225 -2.138 RESID 91 (K): CA 57.606 57.606 59.000 -1.394 RESID 91 (K): CB 32.620 32.620 32.361 0.259 RESID 91 (K): H 7.709 7.709 7.320 0.389 RESID 92 (L): N 119.640 119.640 117.638 2.002 RESID 92 (L): HA 4.329 4.329 4.179 0.150 RESID 92 (L): C 177.464 177.464 177.336 0.128 RESID 92 (L): CA 55.618 55.618 55.418 0.200 RESID 92 (L): CB 42.355 42.355 41.945 0.410 RESID 92 (L): H 7.766 7.766 7.731 0.035 RESID 93 (M): N 119.121 119.121 117.759 1.362 RESID 93 (M): HA 4.570 4.570 4.383 0.187 RESID 93 (M): C 176.224 176.224 176.999 -0.775 RESID 93 (M): CA 55.648 55.648 56.776 -1.128 RESID 93 (M): CB 32.978 32.978 33.449 -0.471 RESID 93 (M): H 7.973 7.973 7.372 0.601 RESID 94 (T): N 114.125 114.125 115.120 -0.995 RESID 94 (T): HA 4.375 4.375 4.264 0.111 RESID 94 (T): C 173.550 173.550 174.020 -0.470 RESID 94 (T): CA 61.682 61.682 62.198 -0.516 RESID 94 (T): CB 70.027 70.027 69.698 0.329 RESID 94 (T): H 8.025 8.025 7.925 0.100 N HA C CA CB H RESID 3 (S): -0.989 -0.011 -0.032 0.187 0.143 -0.048 RESID 4 (E): 1.504 -0.126 ----- 0.928 -0.670 -0.587 RESID 5 (Y): -0.647 0.177 ----- -0.200 -0.807 0.318 RESID 6 (R): 1.560 0.005 -0.591 1.308 0.760 -0.178 RESID 7 (E): -4.325 0.055 0.075 0.179 -0.548 0.417 RESID 8 (M): -2.556 0.294 -0.220 0.303 -0.651 0.582 RESID 9 (L): 4.389 0.047 -0.511 1.584 0.324 0.656 RESID 10 (L): 1.770 0.076 -3.085 1.484 1.445 0.472 RESID 11 (L): -0.875 0.039 0.790 0.171 1.126 0.611 RESID 12 (T): -3.446 0.072 -1.638 -1.035 0.314 0.109 RESID 13 (G): 15.665 ----- -3.006 1.143 ----- -0.685 RESID 14 (L): -0.677 -0.210 -0.003 0.496 0.655 1.521 RESID 15 (D): -0.645 -0.067 -0.253 -0.844 -2.772 0.917 RESID 16 (H): -1.773 0.074 ----- -0.036 -1.822 -0.113 RESID 17 (I): -3.705 0.254 0.595 0.516 -1.560 -0.430 RESID 18 (T): 1.431 -0.070 -0.289 0.218 0.839 -0.081 RESID 19 (E): -2.044 0.008 ----- -0.279 -0.543 -0.014 RESID 20 (E): ----- 0.022 0.558 0.478 0.032 ----- RESID 21 (E): 0.793 0.092 0.268 0.445 0.123 0.046 RESID 22 (L): 1.080 0.048 0.147 -0.466 -0.513 0.991 RESID 23 (K): 2.490 -0.117 0.794 1.645 0.572 -0.024 RESID 24 (R): -1.250 0.036 -0.361 -0.120 -0.372 -0.047 RESID 25 (F): 0.345 -0.474 0.114 0.867 0.372 0.697 RESID 26 (K): -1.068 -0.072 -2.035 1.615 0.788 1.002 RESID 27 (Y): -3.482 -0.009 1.362 -0.376 -0.962 -0.442 RESID 28 (F): 0.997 0.140 1.641 -0.182 0.957 -0.141 RESID 29 (A): 2.731 -0.173 0.305 1.495 -1.828 1.056 RESID 30 (L): -2.906 -0.786 2.085 4.438 0.992 -0.280 RESID 31 (T): 11.264 0.119 0.699 0.225 -0.508 -0.894 RESID 32 (E): 0.471 0.004 -0.896 0.400 2.151 -0.578 RESID 33 (F): -3.966 0.008 ----- -1.281 1.599 0.810 RESID 34 (Q): ----- 0.331 -0.494 0.358 -0.888 -0.159 RESID 35 (I): -1.640 0.438 -1.811 -2.037 2.796 -0.552 RESID 36 (A): -1.533 -0.146 0.747 0.163 -0.246 -0.203 RESID 37 (R): -1.055 -0.271 ----- 1.574 -0.154 -0.065 RESID 38 (S): -1.893 -0.172 2.314 0.241 -0.774 0.174 RESID 39 (T): 2.814 -0.162 -0.865 0.810 -0.086 -0.436 RESID 40 (L): -1.846 0.054 -0.438 -0.735 1.017 0.221 RESID 41 (D): 0.067 0.038 -0.636 -0.429 -1.393 0.454 RESID 42 (V): -1.895 -0.205 -0.143 0.027 1.791 -0.325 RESID 43 (A): -0.510 0.358 -1.250 -2.668 0.979 -0.263 RESID 44 (D): 2.357 -0.251 1.535 1.579 -8.164 -0.873 RESID 45 (R): 5.051 -0.536 -0.738 2.602 2.560 1.061 RESID 46 (T): 7.494 -0.256 3.473 -4.744 -37.404 0.376 RESID 47 (E): -2.561 -0.194 0.836 ----- -0.257 0.383 RESID 48 (L): -1.416 -0.209 -1.405 0.662 -0.174 0.087 RESID 49 (A): -0.407 -0.160 -0.628 0.594 -0.181 0.589 RESID 50 (D): -2.313 0.090 1.338 0.713 -1.118 0.395 RESID 51 (H): -2.169 0.165 ----- -1.225 -2.593 0.489 RESID 52 (L): 2.258 -0.322 -0.793 0.311 -1.989 0.222 RESID 53 (I): 5.170 -0.555 1.363 2.209 0.461 0.491 RESID 54 (Q): 1.288 0.086 0.048 0.375 0.349 0.707 RESID 55 (S): -3.727 0.160 0.822 0.130 0.696 0.020 RESID 56 (A): -2.110 0.275 1.874 0.353 0.788 0.229 RESID 57 (G): 3.544 ----- 1.039 -1.219 ----- 0.311 RESID 58 (A): 0.059 -0.083 -1.967 2.293 0.327 0.208 RESID 59 (A): -1.550 -1.273 0.737 0.217 -0.038 -0.192 RESID 60 (S): -1.139 -0.084 -0.239 -0.910 0.092 0.386 RESID 61 (A): -3.284 -0.042 -0.146 0.551 0.229 0.704 RESID 62 (V): -0.653 -0.033 -0.200 1.636 0.600 -1.016 RESID 63 (T): 7.914 0.027 0.001 3.603 -1.606 0.536 RESID 64 (K): -0.498 -0.218 0.105 1.010 2.391 0.977 RESID 65 (A): -1.379 -0.202 -0.784 1.046 -0.037 0.238 RESID 66 (I): 0.687 -0.122 -0.477 3.942 1.340 0.980 RESID 67 (N): -1.744 -0.440 -0.231 0.379 0.074 -0.319 RESID 68 (I): 0.792 -0.529 -0.417 1.169 -0.852 0.700 RESID 69 (F): -2.357 0.314 1.273 0.758 -1.215 0.397 RESID 70 (Q): -0.751 0.241 1.937 0.943 -0.736 -0.038 RESID 71 (K): 5.815 -0.145 1.382 1.937 -0.025 0.511 RESID 72 (L): -0.780 -0.173 -2.323 -1.332 -0.998 0.432 RESID 73 (N): -1.991 -0.175 1.309 0.693 -3.195 0.104 RESID 74 (Y): 4.188 0.485 2.507 -2.695 -3.293 1.610 RESID 75 (M): -4.405 0.363 2.831 -1.648 -1.962 -0.245 RESID 76 (H): 0.467 0.010 ----- -0.087 -2.113 0.742 RESID 77 (I): -0.062 -0.172 -0.776 0.170 0.012 -0.236 RESID 78 (A): -1.469 0.028 0.258 0.765 0.734 -0.615 RESID 79 (N): -2.687 -0.248 -0.007 0.119 0.288 0.780 RESID 80 (A): 1.861 -0.079 1.326 0.567 -0.267 -0.071 RESID 81 (L): 0.687 0.059 -1.232 0.510 0.485 0.931 RESID 82 (E): 2.000 0.099 -0.020 0.471 -0.027 0.145 RESID 83 (E): -1.244 -0.047 0.531 1.264 -0.737 0.357 RESID 84 (K): -0.677 0.029 ----- 1.120 ----- 0.936 RESID 85 (K): 0.037 0.401 ----- ----- ----- 0.521 RESID 86 (K): 2.666 -0.084 ----- 4.337 ----- 0.990 RESID 87 (E): 0.686 -0.163 ----- 0.777 -0.513 0.657 RESID 88 (A): -0.578 0.260 0.393 0.049 0.933 0.500 RESID 89 (E): -2.450 0.064 0.118 -0.778 0.107 0.262 RESID 90 (R): 3.891 0.047 -0.382 0.272 0.386 -0.007 RESID 91 (K): -1.626 0.116 -2.138 -1.394 0.259 0.389 RESID 92 (L): 2.002 0.150 0.128 0.200 0.410 0.035 RESID 93 (M): 1.362 0.187 -0.775 -1.128 -0.471 0.601 RESID 94 (T): -0.995 0.111 -0.470 -0.516 0.329 0.100 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 91 Average Difference: -0.179 +/- 3.244 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 95 Average Difference: 0.030 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 81 Average Difference: -0.073 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 91 Average Difference: -0.394 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 4.244 ppm Count: 88 Average Difference: 0.612 +/- 4.224 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 92 Average Difference: -0.233 +/- 0.531 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 123.180 -3.412 RESID 2 (E): HA 4.020 4.020 4.094 -0.074 RESID 2 (E): C 178.535 178.535 177.396 1.139 RESID 2 (E): CA 60.749 60.749 59.082 1.667 RESID 2 (E): CB 29.107 29.107 29.415 -0.308 RESID 2 (E): H 8.426 8.426 8.900 -0.474 RESID 3 (S): N 113.553 113.553 114.293 -0.740 RESID 3 (S): HA 4.235 4.235 4.167 0.068 RESID 3 (S): C 176.578 176.578 176.440 0.138 RESID 3 (S): CA 61.448 61.448 60.867 0.581 RESID 3 (S): CB 62.746 62.746 62.520 0.226 RESID 3 (S): H 8.151 8.151 8.400 -0.249 RESID 4 (E): N 122.599 122.599 123.413 -0.814 RESID 4 (E): HA 4.077 4.077 4.099 -0.022 RESID 4 (E): CA 59.416 59.416 58.654 0.762 RESID 4 (E): CB 28.261 28.261 29.707 -1.446 RESID 4 (E): H 8.051 8.051 7.537 0.514 RESID 5 (Y): N 119.991 119.991 119.999 -0.008 RESID 5 (Y): HA 4.472 4.472 4.177 0.295 RESID 5 (Y): CA 60.913 60.913 61.332 -0.419 RESID 5 (Y): CB 37.953 37.953 38.441 -0.488 RESID 5 (Y): H 8.339 8.339 7.651 0.688 RESID 6 (R): N 120.010 120.010 118.440 1.570 RESID 6 (R): HA 3.759 3.759 3.858 -0.099 RESID 6 (R): C 177.365 177.365 178.070 -0.705 RESID 6 (R): CA 60.661 60.661 59.286 1.375 RESID 6 (R): CB 30.338 30.338 30.114 0.224 RESID 6 (R): H 8.202 8.202 7.625 0.577 RESID 7 (E): N 116.287 116.287 120.721 -4.434 RESID 7 (E): HA 4.050 4.050 3.956 0.094 RESID 7 (E): C 178.544 178.544 178.997 -0.453 RESID 7 (E): CA 59.414 59.414 59.402 0.012 RESID 7 (E): CB 29.023 29.023 29.618 -0.595 RESID 7 (E): H 8.165 8.165 7.914 0.251 RESID 8 (M): N 116.181 116.181 116.838 -0.657 RESID 8 (M): HA 4.411 4.411 4.171 0.240 RESID 8 (M): C 177.616 177.616 178.702 -1.086 RESID 8 (M): CA 59.067 59.067 57.716 1.351 RESID 8 (M): CB 32.089 32.089 31.666 0.423 RESID 8 (M): H 8.168 8.168 8.063 0.105 RESID 9 (L): N 122.056 122.056 118.658 3.398 RESID 9 (L): HA 3.981 3.981 3.885 0.096 RESID 9 (L): C 177.211 177.211 177.888 -0.677 RESID 9 (L): CA 58.501 58.501 56.942 1.559 RESID 9 (L): CB 42.298 42.298 41.611 0.687 RESID 9 (L): H 7.883 7.883 7.306 0.577 RESID 10 (L): N 117.952 117.952 116.664 1.288 RESID 10 (L): HA 3.954 3.954 3.935 0.019 RESID 10 (L): C 176.132 176.132 179.215 -3.083 RESID 10 (L): CA 58.392 58.392 56.426 1.966 RESID 10 (L): CB 43.732 43.732 41.990 1.742 RESID 10 (L): H 8.011 8.011 7.484 0.527 RESID 11 (L): N 116.301 116.301 117.703 -1.402 RESID 11 (L): HA 4.150 4.150 3.931 0.219 RESID 11 (L): C 179.384 179.384 178.665 0.719 RESID 11 (L): CA 57.940 57.940 58.269 -0.329 RESID 11 (L): CB 41.667 41.667 40.510 1.157 RESID 11 (L): H 8.916 8.916 8.171 0.745 RESID 12 (T): N 112.429 112.429 115.778 -3.349 RESID 12 (T): HA 4.148 4.148 3.969 0.179 RESID 12 (T): C 174.055 174.055 176.177 -2.122 RESID 12 (T): CA 65.127 65.127 66.526 -1.399 RESID 12 (T): CB 68.421 68.421 68.314 0.107 RESID 12 (T): H 7.753 7.753 7.842 -0.089 RESID 13 (G): N 124.320 124.320 108.087 16.233 RESID 13 (G): C 173.259 173.259 176.071 -2.812 RESID 13 (G): CA 46.434 46.434 45.297 1.137 RESID 13 (G): H 7.019 7.019 7.702 -0.683 RESID 14 (L): N 121.922 121.922 122.601 -0.679 RESID 14 (L): HA 3.916 3.916 3.947 -0.031 RESID 14 (L): C 178.842 178.842 178.523 0.319 RESID 14 (L): CA 58.050 58.050 57.528 0.522 RESID 14 (L): CB 41.826 41.826 41.034 0.792 RESID 14 (L): H 8.941 8.941 7.371 1.570 RESID 15 (D): N 115.417 115.417 115.733 -0.316 RESID 15 (D): HA 4.499 4.499 4.555 -0.056 RESID 15 (D): C 175.905 175.905 176.360 -0.455 RESID 15 (D): CA 54.805 54.805 54.985 -0.180 RESID 15 (D): CB 37.826 37.826 40.886 -3.060 RESID 15 (D): H 9.012 9.012 7.887 1.125 RESID 16 (H): N 114.840 114.840 117.455 -2.615 RESID 16 (H): HA 4.734 4.734 4.659 0.075 RESID 16 (H): CA 55.572 55.572 55.687 -0.115 RESID 16 (H): CB 29.222 29.222 30.358 -1.136 RESID 16 (H): H 7.807 7.807 7.626 0.181 RESID 17 (I): N 111.347 111.347 114.608 -3.261 RESID 17 (I): HA 4.961 4.961 4.763 0.198 RESID 17 (I): C 176.154 176.154 175.471 0.683 RESID 17 (I): CA 59.512 59.512 59.231 0.281 RESID 17 (I): CB 39.674 39.674 40.870 -1.196 RESID 17 (I): H 7.041 7.041 7.247 -0.206 RESID 18 (T): N 114.804 114.804 113.947 0.857 RESID 18 (T): HA 4.384 4.384 4.296 0.088 RESID 18 (T): C 174.991 174.991 175.955 -0.964 RESID 18 (T): CA 61.063 61.063 61.475 -0.412 RESID 18 (T): CB 71.227 71.227 70.140 1.087 RESID 18 (T): H 8.672 8.672 8.525 0.147 RESID 19 (E): N 119.385 119.385 120.277 -0.892 RESID 19 (E): HA 4.032 4.032 4.053 -0.021 RESID 19 (E): CA 59.872 59.872 59.982 -0.110 RESID 19 (E): CB 28.951 28.951 29.192 -0.241 RESID 19 (E): H 8.886 8.886 8.805 0.081 RESID 20 (E): HA 4.090 4.090 4.096 -0.006 RESID 20 (E): C 179.664 179.664 179.039 0.625 RESID 20 (E): CA 59.595 59.595 59.161 0.434 RESID 20 (E): CB 29.043 29.043 29.081 -0.038 RESID 21 (E): N 120.346 120.346 119.127 1.219 RESID 21 (E): HA 4.270 4.270 4.209 0.061 RESID 21 (E): C 179.079 179.079 179.057 0.022 RESID 21 (E): CA 58.518 58.518 58.171 0.347 RESID 21 (E): CB 29.885 29.885 29.261 0.624 RESID 21 (E): H 7.611 7.611 7.727 -0.116 RESID 22 (L): N 122.508 122.508 121.305 1.203 RESID 22 (L): HA 4.132 4.132 4.195 -0.063 RESID 22 (L): C 178.698 178.698 178.486 0.212 RESID 22 (L): CA 57.861 57.861 58.027 -0.166 RESID 22 (L): CB 41.720 41.720 42.073 -0.353 RESID 22 (L): H 9.016 9.016 7.769 1.247 RESID 23 (K): N 119.162 119.162 118.056 1.106 RESID 23 (K): HA 3.986 3.986 4.159 -0.173 RESID 23 (K): C 179.624 179.624 179.609 0.015 RESID 23 (K): CA 60.691 60.691 59.511 1.181 RESID 23 (K): CB 32.394 32.394 32.142 0.252 RESID 23 (K): H 7.777 7.777 7.756 0.021 RESID 24 (R): N 119.502 119.502 120.686 -1.184 RESID 24 (R): HA 4.201 4.201 4.209 -0.008 RESID 24 (R): C 178.260 178.260 178.528 -0.268 RESID 24 (R): CA 59.232 59.232 59.519 -0.287 RESID 24 (R): CB 29.794 29.794 30.379 -0.585 RESID 24 (R): H 7.397 7.397 7.582 -0.185 RESID 25 (F): N 120.567 120.567 120.659 -0.092 RESID 25 (F): HA 3.868 3.868 4.391 -0.523 RESID 25 (F): C 177.302 177.302 177.437 -0.135 RESID 25 (F): CA 62.181 62.181 61.389 0.792 RESID 25 (F): CB 39.543 39.543 39.260 0.283 RESID 25 (F): H 8.798 8.798 8.219 0.579 RESID 26 (K): N 117.901 117.901 117.703 0.198 RESID 26 (K): HA 3.674 3.674 3.903 -0.229 RESID 26 (K): C 177.118 177.118 179.151 -2.033 RESID 26 (K): CA 60.962 60.962 58.866 2.096 RESID 26 (K): CB 33.039 33.039 31.901 1.138 RESID 26 (K): H 8.841 8.841 7.997 0.844 RESID 27 (Y): N 118.480 118.480 121.757 -3.277 RESID 27 (Y): HA 4.156 4.156 4.129 0.027 RESID 27 (Y): C 178.460 178.460 177.418 1.042 RESID 27 (Y): CA 61.457 61.457 61.737 -0.280 RESID 27 (Y): CB 37.747 37.747 38.657 -0.910 RESID 27 (Y): H 7.645 7.645 7.676 -0.031 RESID 28 (F): N 117.525 117.525 116.770 0.755 RESID 28 (F): HA 4.246 4.246 4.055 0.191 RESID 28 (F): C 178.827 178.827 177.359 1.468 RESID 28 (F): CA 60.802 60.802 61.352 -0.550 RESID 28 (F): CB 40.077 40.077 38.963 1.114 RESID 28 (F): H 7.741 7.741 7.988 -0.247 RESID 29 (A): N 123.372 123.372 120.116 3.256 RESID 29 (A): HA 3.973 3.973 4.064 -0.091 RESID 29 (A): C 178.340 178.340 177.873 0.467 RESID 29 (A): CA 55.322 55.322 53.847 1.475 RESID 29 (A): CB 17.204 17.204 18.597 -1.393 RESID 29 (A): H 8.840 8.840 7.707 1.133 RESID 30 (L): N 117.039 117.039 118.892 -1.853 RESID 30 (L): HA 4.039 4.039 4.799 -0.760 RESID 30 (L): C 178.373 178.373 176.712 1.661 RESID 30 (L): CA 58.344 58.344 53.932 4.412 RESID 30 (L): CB 41.927 41.927 40.775 1.152 RESID 30 (L): H 7.443 7.443 7.423 0.020 RESID 31 (T): N 125.874 125.874 115.162 10.712 RESID 31 (T): HA 4.228 4.228 4.059 0.169 RESID 31 (T): C 176.282 176.282 175.407 0.875 RESID 31 (T): CA 63.328 63.328 63.390 -0.062 RESID 31 (T): CB 69.170 69.170 69.635 -0.465 RESID 31 (T): H 7.014 7.014 7.914 -0.900 RESID 32 (E): N 120.558 120.558 120.010 0.548 RESID 32 (E): HA 4.152 4.152 4.203 -0.051 RESID 32 (E): C 175.968 175.968 176.809 -0.841 RESID 32 (E): CA 57.781 57.781 57.442 0.339 RESID 32 (E): CB 31.061 31.061 29.094 1.967 RESID 32 (E): H 7.808 7.808 8.385 -0.577 RESID 33 (F): N 114.045 114.045 117.166 -3.121 RESID 33 (F): HA 4.470 4.470 4.376 0.094 RESID 33 (F): CA 57.498 57.498 59.231 -1.733 RESID 33 (F): CB 40.543 40.543 38.869 1.674 RESID 33 (F): H 8.390 8.390 7.707 0.683 RESID 34 (Q): HA 4.270 4.270 3.875 0.395 RESID 34 (Q): C 174.516 174.516 174.977 -0.461 RESID 34 (Q): CA 56.154 56.154 55.997 0.157 RESID 34 (Q): CB 26.321 26.321 26.524 -0.203 RESID 34 (Q): H 7.968 7.968 8.294 -0.326 RESID 35 (I): N 119.653 119.653 118.694 0.959 RESID 35 (I): HA 4.371 4.371 3.877 0.494 RESID 35 (I): C 173.592 173.592 176.512 -2.920 RESID 35 (I): CA 59.410 59.410 61.881 -2.471 RESID 35 (I): CB 41.757 41.757 38.054 3.703 RESID 35 (I): H 7.455 7.455 7.823 -0.368 RESID 36 (A): N 126.668 126.668 129.557 -2.889 RESID 36 (A): HA 4.268 4.268 4.266 0.002 RESID 36 (A): C 178.784 178.784 178.436 0.348 RESID 36 (A): CA 52.182 52.182 52.472 -0.290 RESID 36 (A): CB 19.265 19.265 19.864 -0.599 RESID 36 (A): H 8.238 8.238 8.499 -0.261 RESID 37 (R): N 123.068 123.068 122.119 0.949 RESID 37 (R): HA 3.816 3.816 4.018 -0.202 RESID 37 (R): CA 59.838 59.838 58.507 1.331 RESID 37 (R): CB 29.932 29.932 29.819 0.113 RESID 37 (R): H 8.820 8.820 8.838 -0.018 RESID 38 (S): N 112.348 112.348 112.848 -0.500 RESID 38 (S): HA 4.178 4.178 4.306 -0.128 RESID 38 (S): C 178.315 178.315 176.201 2.114 RESID 38 (S): CA 60.772 60.772 61.454 -0.682 RESID 38 (S): CB 62.061 62.061 62.002 0.059 RESID 38 (S): H 8.517 8.517 8.497 0.020 RESID 39 (T): N 117.311 117.311 119.520 -2.209 RESID 39 (T): HA 4.025 4.025 4.096 -0.071 RESID 39 (T): C 175.203 175.203 175.332 -0.129 RESID 39 (T): CA 64.904 64.904 65.224 -0.320 RESID 39 (T): CB 68.726 68.726 68.282 0.444 RESID 39 (T): H 7.231 7.231 7.479 -0.248 RESID 40 (L): N 118.713 118.713 120.288 -1.575 RESID 40 (L): HA 4.031 4.031 4.086 -0.055 RESID 40 (L): C 177.743 177.743 178.056 -0.313 RESID 40 (L): CA 56.063 56.063 56.454 -0.391 RESID 40 (L): CB 42.294 42.294 40.735 1.559 RESID 40 (L): H 7.552 7.552 7.601 -0.049 RESID 41 (D): N 119.468 119.468 119.662 -0.194 RESID 41 (D): HA 4.497 4.497 4.388 0.109 RESID 41 (D): C 177.111 177.111 177.616 -0.505 RESID 41 (D): CA 56.594 56.594 57.010 -0.416 RESID 41 (D): CB 39.954 39.954 41.462 -1.508 RESID 41 (D): H 8.153 8.153 8.019 0.134 RESID 42 (V): N 111.960 111.960 111.485 0.475 RESID 42 (V): HA 4.328 4.328 4.647 -0.319 RESID 42 (V): C 175.994 175.994 176.065 -0.071 RESID 42 (V): CA 60.742 60.742 60.411 0.331 RESID 42 (V): CB 32.741 32.741 31.753 0.988 RESID 42 (V): H 7.293 7.293 7.458 -0.165 RESID 43 (A): N 124.575 124.575 125.274 -0.699 RESID 43 (A): HA 4.326 4.326 3.883 0.443 RESID 43 (A): C 177.972 177.972 179.003 -1.031 RESID 43 (A): CA 53.078 53.078 56.080 -3.002 RESID 43 (A): CB 19.451 19.451 18.571 0.880 RESID 43 (A): H 7.626 7.626 7.679 -0.053 RESID 44 (D): N 119.810 119.810 117.307 2.503 RESID 44 (D): HA 4.060 4.060 4.288 -0.228 RESID 44 (D): C 179.346 179.346 178.034 1.312 RESID 44 (D): CA 58.324 58.324 56.804 1.520 RESID 44 (D): CB 31.932 31.932 39.882 -7.950 RESID 44 (D): H 8.002 8.002 8.832 -0.830 RESID 45 (R): N 123.564 123.564 119.370 4.194 RESID 45 (R): HA 3.769 3.769 4.281 -0.512 RESID 45 (R): C 177.492 177.492 178.542 -1.050 RESID 45 (R): CA 60.809 60.809 58.480 2.329 RESID 45 (R): CB 33.014 33.014 30.756 2.258 RESID 45 (R): H 8.611 8.611 7.592 1.019 RESID 46 (T): N 118.315 118.315 111.609 6.706 RESID 46 (T): HA 4.051 4.051 4.303 -0.252 RESID 46 (T): C 179.947 179.947 176.638 3.309 RESID 46 (T): CA 59.605 59.605 65.111 -5.506 RESID 46 (T): CB 32.375 32.375 69.067 -36.693 RESID 46 (T): H 8.182 8.182 7.798 0.384 RESID 47 (E): N 118.691 118.691 122.077 -3.386 RESID 47 (E): HA 4.022 4.022 4.206 -0.184 RESID 47 (E): C 179.758 179.758 178.887 0.871 RESID 47 (E): CB 29.199 29.199 29.241 -0.042 RESID 47 (E): H 8.117 8.117 7.655 0.462 RESID 48 (L): N 120.020 120.020 121.358 -1.338 RESID 48 (L): HA 3.759 3.759 3.854 -0.095 RESID 48 (L): C 177.474 177.474 178.639 -1.165 RESID 48 (L): CA 58.574 58.574 58.193 0.381 RESID 48 (L): CB 41.602 41.602 41.698 -0.096 RESID 48 (L): H 8.355 8.355 8.312 0.043 RESID 49 (A): N 120.164 120.164 120.412 -0.248 RESID 49 (A): HA 3.689 3.689 3.838 -0.149 RESID 49 (A): C 178.552 178.552 179.267 -0.715 RESID 49 (A): CA 56.129 56.129 55.369 0.760 RESID 49 (A): CB 17.636 17.636 17.806 -0.170 RESID 49 (A): H 8.224 8.224 7.713 0.511 RESID 50 (D): N 115.824 115.824 118.389 -2.565 RESID 50 (D): HA 4.418 4.418 4.351 0.067 RESID 50 (D): C 179.108 179.108 178.278 0.830 RESID 50 (D): CA 57.921 57.921 57.096 0.825 RESID 50 (D): CB 39.763 39.763 41.039 -1.276 RESID 50 (D): H 8.041 8.041 7.617 0.424 RESID 51 (H): N 117.866 117.866 119.839 -1.973 RESID 51 (H): HA 4.465 4.465 4.218 0.247 RESID 51 (H): CA 58.490 58.490 59.588 -1.098 RESID 51 (H): CB 28.065 28.065 30.222 -2.157 RESID 51 (H): H 8.541 8.541 8.195 0.346 RESID 52 (L): N 120.279 120.279 118.857 1.422 RESID 52 (L): HA 3.626 3.626 3.827 -0.201 RESID 52 (L): C 178.488 178.488 179.044 -0.556 RESID 52 (L): CA 58.380 58.380 58.032 0.348 RESID 52 (L): CB 39.431 39.431 40.863 -1.432 RESID 52 (L): H 8.529 8.529 8.299 0.230 RESID 53 (I): N 119.478 119.478 119.650 -0.172 RESID 53 (I): HA 3.439 3.439 3.956 -0.517 RESID 53 (I): C 178.798 178.798 178.340 0.458 RESID 53 (I): CA 64.985 64.985 62.396 2.589 RESID 53 (I): CB 37.653 37.653 36.156 1.497 RESID 53 (I): H 8.069 8.069 7.641 0.428 RESID 54 (Q): N 119.904 119.904 117.853 2.051 RESID 54 (Q): HA 4.020 4.020 4.029 -0.009 RESID 54 (Q): C 177.668 177.668 178.040 -0.372 RESID 54 (Q): CA 58.660 58.660 58.074 0.586 RESID 54 (Q): CB 28.489 28.489 28.088 0.401 RESID 54 (Q): H 8.382 8.382 7.804 0.578 RESID 55 (S): N 110.647 110.647 114.929 -4.282 RESID 55 (S): HA 4.353 4.353 4.490 -0.137 RESID 55 (S): C 175.910 175.910 175.362 0.548 RESID 55 (S): CA 61.019 61.019 60.956 0.063 RESID 55 (S): CB 63.997 63.997 63.520 0.477 RESID 55 (S): H 7.623 7.623 7.792 -0.169 RESID 56 (A): N 118.590 118.590 119.271 -0.681 RESID 56 (A): HA 4.725 4.725 4.484 0.241 RESID 56 (A): C 178.537 178.537 176.851 1.686 RESID 56 (A): CA 52.712 52.712 52.308 0.404 RESID 56 (A): CB 21.762 21.762 20.861 0.901 RESID 56 (A): H 7.908 7.908 7.819 0.089 RESID 57 (G): N 109.060 109.060 105.828 3.232 RESID 57 (G): C 174.410 174.410 173.584 0.826 RESID 57 (G): CA 44.231 44.231 44.980 -0.749 RESID 57 (G): H 7.996 7.996 7.663 0.333 RESID 58 (A): N 123.460 123.460 123.131 0.329 RESID 58 (A): HA 4.006 4.006 4.157 -0.151 RESID 58 (A): C 177.285 177.285 179.428 -2.143 RESID 58 (A): CA 57.081 57.081 55.112 1.969 RESID 58 (A): CB 19.206 19.206 18.991 0.215 RESID 58 (A): H 8.710 8.710 8.418 0.292 RESID 59 (A): N 118.918 118.918 120.568 -1.650 RESID 59 (A): HA 2.947 2.947 4.369 -1.422 RESID 59 (A): C 181.017 181.017 179.816 1.201 RESID 59 (A): CA 55.393 55.393 54.786 0.607 RESID 59 (A): CB 18.030 18.030 18.035 -0.004 RESID 59 (A): H 8.272 8.272 8.484 -0.212 RESID 60 (S): N 112.905 112.905 114.926 -2.021 RESID 60 (S): HA 4.130 4.130 4.222 -0.092 RESID 60 (S): C 176.246 176.246 176.875 -0.629 RESID 60 (S): CA 60.601 60.601 61.831 -1.230 RESID 60 (S): CB 62.796 62.796 62.684 0.112 RESID 60 (S): H 8.218 8.218 8.423 -0.205 RESID 61 (A): N 121.207 121.207 123.789 -2.582 RESID 61 (A): HA 4.156 4.156 4.115 0.041 RESID 61 (A): C 179.639 179.639 179.984 -0.345 RESID 61 (A): CA 55.655 55.655 54.923 0.732 RESID 61 (A): CB 18.550 18.550 18.430 0.119 RESID 61 (A): H 8.583 8.583 7.547 1.036 RESID 62 (V): N 116.024 116.024 117.413 -1.389 RESID 62 (V): HA 3.673 3.673 3.641 0.032 RESID 62 (V): C 177.567 177.567 177.967 -0.400 RESID 62 (V): CA 67.903 67.903 66.040 1.863 RESID 62 (V): CB 31.553 31.553 31.893 -0.340 RESID 62 (V): H 7.517 7.517 7.640 -0.123 RESID 63 (T): N 117.797 117.797 114.058 3.739 RESID 63 (T): HA 4.318 4.318 4.236 0.082 RESID 63 (T): C 176.800 176.800 176.719 0.081 RESID 63 (T): CA 68.590 68.590 65.463 3.127 RESID 63 (T): CB 67.818 67.818 68.871 -1.053 RESID 63 (T): H 8.007 8.007 8.128 -0.121 RESID 64 (K): N 121.300 121.300 122.106 -0.806 RESID 64 (K): HA 3.897 3.897 4.048 -0.151 RESID 64 (K): C 178.721 178.721 178.497 0.224 RESID 64 (K): CA 59.942 59.942 58.945 0.997 RESID 64 (K): CB 34.238 34.238 31.214 3.024 RESID 64 (K): H 8.771 8.771 8.119 0.652 RESID 65 (A): N 121.115 121.115 121.951 -0.836 RESID 65 (A): HA 4.052 4.052 4.239 -0.187 RESID 65 (A): C 178.759 178.759 179.719 -0.960 RESID 65 (A): CA 56.050 56.050 54.947 1.103 RESID 65 (A): CB 18.244 18.244 18.204 0.040 RESID 65 (A): H 8.598 8.598 7.821 0.777 RESID 66 (I): N 118.735 118.735 118.229 0.506 RESID 66 (I): HA 3.649 3.649 3.830 -0.181 RESID 66 (I): C 177.252 177.252 177.679 -0.427 RESID 66 (I): CA 67.959 67.959 64.132 3.827 RESID 66 (I): CB 38.049 38.049 36.892 1.157 RESID 66 (I): H 8.657 8.657 7.846 0.811 RESID 67 (N): N 117.463 117.463 118.769 -1.306 RESID 67 (N): HA 4.407 4.407 4.681 -0.274 RESID 67 (N): C 178.095 178.095 177.854 0.241 RESID 67 (N): CA 56.569 56.569 56.723 -0.154 RESID 67 (N): CB 38.381 38.381 38.630 -0.249 RESID 67 (N): H 7.525 7.525 7.673 -0.148 RESID 68 (I): N 120.886 120.886 120.357 0.529 RESID 68 (I): HA 3.246 3.246 3.768 -0.522 RESID 68 (I): C 177.540 177.540 177.876 -0.336 RESID 68 (I): CA 66.216 66.216 64.986 1.230 RESID 68 (I): CB 37.416 37.416 38.190 -0.774 RESID 68 (I): H 8.170 8.170 7.713 0.457 RESID 69 (F): N 117.836 117.836 119.725 -1.889 RESID 69 (F): HA 4.398 4.398 4.373 0.025 RESID 69 (F): C 178.279 178.279 177.529 0.750 RESID 69 (F): CA 62.837 62.837 61.007 1.831 RESID 69 (F): CB 37.994 37.994 39.548 -1.554 RESID 69 (F): H 8.963 8.963 8.389 0.574 RESID 70 (Q): N 118.145 118.145 118.947 -0.802 RESID 70 (Q): HA 4.142 4.142 3.824 0.318 RESID 70 (Q): C 180.057 180.057 177.988 2.069 RESID 70 (Q): CA 59.786 59.786 58.701 1.085 RESID 70 (Q): CB 27.673 27.673 28.390 -0.717 RESID 70 (Q): H 8.480 8.480 8.432 0.048 RESID 71 (K): N 123.368 123.368 117.858 5.510 RESID 71 (K): HA 3.925 3.925 4.028 -0.103 RESID 71 (K): C 178.755 178.755 177.490 1.265 RESID 71 (K): CA 59.502 59.502 58.355 1.147 RESID 71 (K): CB 32.028 32.028 32.127 -0.099 RESID 71 (K): H 8.099 8.099 7.660 0.439 RESID 72 (L): N 117.830 117.830 117.459 0.371 RESID 72 (L): HA 3.992 3.992 4.204 -0.212 RESID 72 (L): C 175.462 175.462 176.563 -1.101 RESID 72 (L): CA 55.069 55.069 55.564 -0.495 RESID 72 (L): CB 42.155 42.155 43.005 -0.850 RESID 72 (L): H 7.866 7.866 7.406 0.460 RESID 73 (N): N 113.996 113.996 113.625 0.371 RESID 73 (N): HA 4.339 4.339 4.533 -0.194 RESID 73 (N): C 175.753 175.753 174.845 0.908 RESID 73 (N): CA 54.474 54.474 53.691 0.783 RESID 73 (N): CB 37.479 37.479 41.030 -3.551 RESID 73 (N): H 8.026 8.026 7.679 0.347 RESID 74 (Y): N 122.244 122.244 119.425 2.819 RESID 74 (Y): HA 5.277 5.277 4.875 0.402 RESID 74 (Y): C 177.548 177.548 175.192 2.356 RESID 74 (Y): CA 54.059 54.059 56.723 -2.664 RESID 74 (Y): CB 35.376 35.376 37.992 -2.616 RESID 74 (Y): H 8.613 8.613 7.292 1.321 RESID 75 (M): N 117.619 117.619 121.224 -3.605 RESID 75 (M): HA 4.275 4.275 4.002 0.273 RESID 75 (M): C 178.716 178.716 175.965 2.751 RESID 75 (M): CA 57.231 57.231 59.165 -1.934 RESID 75 (M): CB 30.304 30.304 32.023 -1.719 RESID 75 (M): H 7.722 7.722 7.879 -0.157 RESID 76 (H): N 117.559 117.559 119.205 -1.646 RESID 76 (H): HA 4.467 4.467 4.468 -0.001 RESID 76 (H): CA 58.997 58.997 59.388 -0.391 RESID 76 (H): CB 27.437 27.437 29.902 -2.465 RESID 76 (H): H 8.865 8.865 8.185 0.680 RESID 77 (I): N 119.750 119.750 119.222 0.528 RESID 77 (I): HA 3.584 3.584 3.745 -0.161 RESID 77 (I): C 177.168 177.168 177.981 -0.813 RESID 77 (I): CA 64.204 64.204 64.082 0.122 RESID 77 (I): CB 37.800 37.800 37.811 -0.011 RESID 77 (I): H 7.356 7.356 7.568 -0.212 RESID 78 (A): N 120.662 120.662 121.808 -1.146 RESID 78 (A): HA 3.930 3.930 3.916 0.015 RESID 78 (A): C 178.936 178.936 178.685 0.251 RESID 78 (A): CA 56.421 56.421 55.593 0.828 RESID 78 (A): CB 18.987 18.987 18.195 0.792 RESID 78 (A): H 8.054 8.054 8.581 -0.527 RESID 79 (N): N 114.176 114.176 116.918 -2.742 RESID 79 (N): HA 4.444 4.444 4.659 -0.215 RESID 79 (N): C 177.625 177.625 177.560 0.065 RESID 79 (N): CA 56.051 56.051 55.873 0.178 RESID 79 (N): CB 38.224 38.224 37.850 0.374 RESID 79 (N): H 8.531 8.531 7.659 0.872 RESID 80 (A): N 123.670 123.670 121.645 2.025 RESID 80 (A): HA 4.128 4.128 4.494 -0.366 RESID 80 (A): C 180.727 180.727 179.330 1.397 RESID 80 (A): CA 55.162 55.162 54.284 0.878 RESID 80 (A): CB 18.262 18.262 18.841 -0.579 RESID 80 (A): H 7.822 7.822 7.755 0.067 RESID 81 (L): N 120.065 120.065 119.547 0.518 RESID 81 (L): HA 3.992 3.992 4.004 -0.012 RESID 81 (L): C 177.550 177.550 179.205 -1.655 RESID 81 (L): CA 57.873 57.873 57.959 -0.086 RESID 81 (L): CB 42.339 42.339 41.771 0.568 RESID 81 (L): H 8.526 8.526 7.571 0.955 RESID 82 (E): N 119.844 119.844 119.286 0.558 RESID 82 (E): HA 3.995 3.995 3.976 0.019 RESID 82 (E): C 178.510 178.510 178.949 -0.439 RESID 82 (E): CA 59.671 59.671 59.305 0.366 RESID 82 (E): CB 28.804 28.804 28.747 0.057 RESID 82 (E): H 8.429 8.429 8.633 -0.204 RESID 83 (E): N 118.585 118.585 120.214 -1.629 RESID 83 (E): HA 4.054 4.054 4.106 -0.052 RESID 83 (E): C 179.516 179.516 178.681 0.835 RESID 83 (E): CA 59.904 59.904 58.601 1.303 RESID 83 (E): CB 28.959 28.959 29.232 -0.273 RESID 83 (E): H 8.138 8.138 7.882 0.256 RESID 84 (K): N 119.135 119.135 119.793 -0.658 RESID 84 (K): HA 4.120 4.120 4.066 0.054 RESID 84 (K): CA 59.708 59.708 58.981 0.727 RESID 84 (K): H 8.690 8.690 7.867 0.823 RESID 85 (K): N 118.012 118.012 119.287 -1.275 RESID 85 (K): HA 4.457 4.457 4.163 0.294 RESID 85 (K): H 8.109 8.109 7.625 0.484 RESID 86 (K): N 119.839 119.839 118.429 1.410 RESID 86 (K): HA 3.918 3.918 4.147 -0.229 RESID 86 (K): CA 63.298 63.298 59.492 3.806 RESID 86 (K): H 8.577 8.577 7.616 0.961 RESID 87 (E): N 119.674 119.674 118.508 1.166 RESID 87 (E): HA 3.991 3.991 4.137 -0.146 RESID 87 (E): CA 59.239 59.239 58.519 0.720 RESID 87 (E): CB 29.112 29.112 29.685 -0.573 RESID 87 (E): H 8.402 8.402 7.642 0.760 RESID 88 (A): N 121.869 121.869 122.137 -0.268 RESID 88 (A): HA 4.082 4.082 3.802 0.280 RESID 88 (A): C 179.999 179.999 179.404 0.595 RESID 88 (A): CA 54.938 54.938 54.705 0.234 RESID 88 (A): CB 18.417 18.417 17.511 0.906 RESID 88 (A): H 8.043 8.043 7.517 0.526 RESID 89 (E): N 115.931 115.931 117.968 -2.037 RESID 89 (E): HA 4.004 4.004 3.867 0.137 RESID 89 (E): C 178.454 178.454 179.596 -1.142 RESID 89 (E): CA 58.394 58.394 59.386 -0.992 RESID 89 (E): CB 29.144 29.144 29.282 -0.138 RESID 89 (E): H 8.058 8.058 7.894 0.164 RESID 90 (R): N 119.607 119.607 117.948 1.659 RESID 90 (R): HA 4.183 4.183 4.205 -0.022 RESID 90 (R): C 177.870 177.870 178.796 -0.926 RESID 90 (R): CA 58.265 58.265 58.112 0.153 RESID 90 (R): CB 30.249 30.249 29.739 0.510 RESID 90 (R): H 7.791 7.791 7.805 -0.014 RESID 91 (K): N 118.638 118.638 120.900 -2.262 RESID 91 (K): HA 4.197 4.197 4.132 0.065 RESID 91 (K): C 177.087 177.087 178.011 -0.924 RESID 91 (K): CA 57.606 57.606 58.757 -1.151 RESID 91 (K): CB 32.620 32.620 32.252 0.367 RESID 91 (K): H 7.709 7.709 7.416 0.293 RESID 92 (L): N 119.640 119.640 118.074 1.566 RESID 92 (L): HA 4.329 4.329 4.409 -0.080 RESID 92 (L): C 177.464 177.464 177.296 0.168 RESID 92 (L): CA 55.618 55.618 55.267 0.351 RESID 92 (L): CB 42.355 42.355 41.850 0.505 RESID 92 (L): H 7.766 7.766 7.684 0.082 RESID 93 (M): N 119.121 119.121 119.224 -0.103 RESID 93 (M): HA 4.570 4.570 4.364 0.206 RESID 93 (M): C 176.224 176.224 176.279 -0.055 RESID 93 (M): CA 55.648 55.648 57.096 -1.448 RESID 93 (M): CB 32.978 32.978 33.706 -0.728 RESID 93 (M): H 7.973 7.973 7.503 0.470 RESID 94 (T): N 114.125 114.125 113.014 1.111 RESID 94 (T): HA 4.375 4.375 4.517 -0.142 RESID 94 (T): C 173.550 173.550 173.373 0.177 RESID 94 (T): CA 61.682 61.682 61.047 0.635 RESID 94 (T): CB 70.027 70.027 70.814 -0.787 RESID 94 (T): H 8.025 8.025 7.618 0.407 N HA C CA CB H RESID 3 (S): -0.740 0.068 0.138 0.581 0.226 -0.249 RESID 4 (E): -0.814 -0.022 ----- 0.762 -1.446 0.514 RESID 5 (Y): -0.008 0.295 ----- -0.419 -0.488 0.688 RESID 6 (R): 1.570 -0.099 -0.705 1.375 0.224 0.577 RESID 7 (E): -4.434 0.094 -0.453 0.012 -0.595 0.251 RESID 8 (M): -0.657 0.240 -1.086 1.351 0.423 0.105 RESID 9 (L): 3.398 0.096 -0.677 1.559 0.687 0.577 RESID 10 (L): 1.288 0.019 -3.083 1.966 1.742 0.527 RESID 11 (L): -1.402 0.219 0.719 -0.329 1.157 0.745 RESID 12 (T): -3.349 0.179 -2.122 -1.399 0.107 -0.089 RESID 13 (G): 16.233 ----- -2.812 1.137 ----- -0.683 RESID 14 (L): -0.679 -0.031 0.319 0.522 0.792 1.570 RESID 15 (D): -0.316 -0.056 -0.455 -0.180 -3.060 1.125 RESID 16 (H): -2.615 0.075 ----- -0.115 -1.136 0.181 RESID 17 (I): -3.261 0.198 0.683 0.281 -1.196 -0.206 RESID 18 (T): 0.857 0.088 -0.964 -0.412 1.087 0.147 RESID 19 (E): -0.892 -0.021 ----- -0.110 -0.241 0.081 RESID 20 (E): ----- -0.006 0.625 0.434 -0.038 ----- RESID 21 (E): 1.219 0.061 0.022 0.347 0.624 -0.116 RESID 22 (L): 1.203 -0.063 0.212 -0.166 -0.353 1.247 RESID 23 (K): 1.106 -0.173 0.015 1.181 0.252 0.021 RESID 24 (R): -1.184 -0.008 -0.268 -0.287 -0.585 -0.185 RESID 25 (F): -0.092 -0.523 -0.135 0.792 0.283 0.579 RESID 26 (K): 0.198 -0.229 -2.033 2.096 1.138 0.844 RESID 27 (Y): -3.277 0.027 1.042 -0.280 -0.910 -0.031 RESID 28 (F): 0.755 0.191 1.468 -0.550 1.114 -0.247 RESID 29 (A): 3.256 -0.091 0.467 1.475 -1.393 1.133 RESID 30 (L): -1.853 -0.760 1.661 4.412 1.152 0.020 RESID 31 (T): 10.712 0.169 0.875 -0.062 -0.465 -0.900 RESID 32 (E): 0.548 -0.051 -0.841 0.339 1.967 -0.577 RESID 33 (F): -3.121 0.094 ----- -1.733 1.674 0.683 RESID 34 (Q): ----- 0.395 -0.461 0.157 -0.203 -0.326 RESID 35 (I): 0.959 0.494 -2.920 -2.471 3.703 -0.368 RESID 36 (A): -2.889 0.002 0.348 -0.290 -0.599 -0.261 RESID 37 (R): 0.949 -0.202 ----- 1.331 0.113 -0.018 RESID 38 (S): -0.500 -0.128 2.114 -0.682 0.059 0.020 RESID 39 (T): -2.209 -0.071 -0.129 -0.320 0.444 -0.248 RESID 40 (L): -1.575 -0.055 -0.313 -0.391 1.559 -0.049 RESID 41 (D): -0.194 0.109 -0.505 -0.416 -1.508 0.134 RESID 42 (V): 0.475 -0.319 -0.071 0.331 0.988 -0.165 RESID 43 (A): -0.699 0.443 -1.031 -3.002 0.880 -0.053 RESID 44 (D): 2.503 -0.228 1.312 1.520 -7.950 -0.830 RESID 45 (R): 4.194 -0.512 -1.050 2.329 2.258 1.019 RESID 46 (T): 6.706 -0.252 3.309 -5.506 -36.693 0.384 RESID 47 (E): -3.386 -0.184 0.871 ----- -0.042 0.462 RESID 48 (L): -1.338 -0.095 -1.165 0.381 -0.096 0.043 RESID 49 (A): -0.248 -0.149 -0.715 0.760 -0.170 0.511 RESID 50 (D): -2.565 0.067 0.830 0.825 -1.276 0.424 RESID 51 (H): -1.973 0.247 ----- -1.098 -2.157 0.346 RESID 52 (L): 1.422 -0.201 -0.556 0.348 -1.432 0.230 RESID 53 (I): -0.172 -0.517 0.458 2.589 1.497 0.428 RESID 54 (Q): 2.051 -0.009 -0.372 0.586 0.401 0.578 RESID 55 (S): -4.282 -0.137 0.548 0.063 0.477 -0.169 RESID 56 (A): -0.681 0.241 1.686 0.404 0.901 0.089 RESID 57 (G): 3.232 ----- 0.826 -0.749 ----- 0.333 RESID 58 (A): 0.329 -0.151 -2.143 1.969 0.215 0.292 RESID 59 (A): -1.650 -1.422 1.201 0.607 -0.004 -0.212 RESID 60 (S): -2.021 -0.092 -0.629 -1.230 0.112 -0.205 RESID 61 (A): -2.582 0.041 -0.345 0.732 0.119 1.036 RESID 62 (V): -1.389 0.032 -0.400 1.863 -0.340 -0.123 RESID 63 (T): 3.739 0.082 0.081 3.127 -1.053 -0.121 RESID 64 (K): -0.806 -0.151 0.224 0.997 3.024 0.652 RESID 65 (A): -0.836 -0.187 -0.960 1.103 0.040 0.777 RESID 66 (I): 0.506 -0.181 -0.427 3.827 1.157 0.811 RESID 67 (N): -1.306 -0.274 0.241 -0.154 -0.249 -0.148 RESID 68 (I): 0.529 -0.522 -0.336 1.230 -0.774 0.457 RESID 69 (F): -1.889 0.025 0.750 1.831 -1.554 0.574 RESID 70 (Q): -0.802 0.318 2.069 1.085 -0.717 0.048 RESID 71 (K): 5.510 -0.103 1.265 1.147 -0.099 0.439 RESID 72 (L): 0.371 -0.212 -1.101 -0.495 -0.850 0.460 RESID 73 (N): 0.371 -0.194 0.908 0.783 -3.551 0.347 RESID 74 (Y): 2.819 0.402 2.356 -2.664 -2.616 1.321 RESID 75 (M): -3.605 0.273 2.751 -1.934 -1.719 -0.157 RESID 76 (H): -1.646 -0.001 ----- -0.391 -2.465 0.680 RESID 77 (I): 0.528 -0.161 -0.813 0.122 -0.011 -0.212 RESID 78 (A): -1.146 0.015 0.251 0.828 0.792 -0.527 RESID 79 (N): -2.742 -0.215 0.065 0.178 0.374 0.872 RESID 80 (A): 2.025 -0.366 1.397 0.878 -0.579 0.067 RESID 81 (L): 0.518 -0.012 -1.655 -0.086 0.568 0.955 RESID 82 (E): 0.558 0.019 -0.439 0.366 0.057 -0.204 RESID 83 (E): -1.629 -0.052 0.835 1.303 -0.273 0.256 RESID 84 (K): -0.658 0.054 ----- 0.727 ----- 0.823 RESID 85 (K): -1.275 0.294 ----- ----- ----- 0.484 RESID 86 (K): 1.410 -0.229 ----- 3.806 ----- 0.961 RESID 87 (E): 1.166 -0.146 ----- 0.720 -0.573 0.760 RESID 88 (A): -0.268 0.280 0.595 0.234 0.906 0.526 RESID 89 (E): -2.037 0.137 -1.142 -0.992 -0.138 0.164 RESID 90 (R): 1.659 -0.022 -0.926 0.153 0.510 -0.014 RESID 91 (K): -2.262 0.065 -0.924 -1.151 0.367 0.293 RESID 92 (L): 1.566 -0.080 0.168 0.351 0.505 0.082 RESID 93 (M): -0.103 0.206 -0.055 -1.448 -0.728 0.470 RESID 94 (T): 1.111 -0.142 0.177 0.635 -0.787 0.407 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 91 Average Difference: -0.045 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 95 Average Difference: 0.034 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 81 Average Difference: 0.002 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 91 Average Difference: -0.363 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 4.173 ppm Count: 88 Average Difference: 0.531 +/- 4.163 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 92 Average Difference: -0.255 +/- 0.491 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 120.611 -0.843 RESID 2 (E): HA 4.020 4.020 4.114 -0.094 RESID 2 (E): C 178.535 178.535 177.555 0.980 RESID 2 (E): CA 60.749 60.749 59.178 1.571 RESID 2 (E): CB 29.107 29.107 29.564 -0.457 RESID 2 (E): H 8.426 8.426 8.923 -0.497 RESID 3 (S): N 113.553 113.553 115.745 -2.192 RESID 3 (S): HA 4.235 4.235 4.197 0.038 RESID 3 (S): C 176.578 176.578 176.616 -0.038 RESID 3 (S): CA 61.448 61.448 61.739 -0.291 RESID 3 (S): CB 62.746 62.746 62.506 0.240 RESID 3 (S): H 8.151 8.151 8.509 -0.358 RESID 4 (E): N 122.599 122.599 121.621 0.978 RESID 4 (E): HA 4.077 4.077 4.159 -0.082 RESID 4 (E): CA 59.416 59.416 58.762 0.654 RESID 4 (E): CB 28.261 28.261 29.239 -0.978 RESID 4 (E): H 8.051 8.051 7.825 0.226 RESID 5 (Y): N 119.991 119.991 119.833 0.158 RESID 5 (Y): HA 4.472 4.472 4.290 0.182 RESID 5 (Y): CA 60.913 60.913 61.064 -0.151 RESID 5 (Y): CB 37.953 37.953 38.639 -0.686 RESID 5 (Y): H 8.339 8.339 7.391 0.948 RESID 6 (R): N 120.010 120.010 117.969 2.041 RESID 6 (R): HA 3.759 3.759 3.883 -0.124 RESID 6 (R): C 177.365 177.365 178.099 -0.734 RESID 6 (R): CA 60.661 60.661 59.172 1.489 RESID 6 (R): CB 30.338 30.338 29.761 0.577 RESID 6 (R): H 8.202 8.202 8.279 -0.077 RESID 7 (E): N 116.287 116.287 120.701 -4.414 RESID 7 (E): HA 4.050 4.050 4.043 0.007 RESID 7 (E): C 178.544 178.544 178.297 0.247 RESID 7 (E): CA 59.414 59.414 59.098 0.316 RESID 7 (E): CB 29.023 29.023 29.701 -0.678 RESID 7 (E): H 8.165 8.165 8.157 0.008 RESID 8 (M): N 116.181 116.181 119.581 -3.400 RESID 8 (M): HA 4.411 4.411 4.172 0.239 RESID 8 (M): C 177.616 177.616 177.633 -0.017 RESID 8 (M): CA 59.067 59.067 57.503 1.564 RESID 8 (M): CB 32.089 32.089 32.462 -0.372 RESID 8 (M): H 8.168 8.168 7.640 0.528 RESID 9 (L): N 122.056 122.056 118.924 3.132 RESID 9 (L): HA 3.981 3.981 3.843 0.138 RESID 9 (L): C 177.211 177.211 177.773 -0.562 RESID 9 (L): CA 58.501 58.501 57.375 1.126 RESID 9 (L): CB 42.298 42.298 41.601 0.697 RESID 9 (L): H 7.883 7.883 7.297 0.586 RESID 10 (L): N 117.952 117.952 117.461 0.491 RESID 10 (L): HA 3.954 3.954 3.921 0.033 RESID 10 (L): C 176.132 176.132 179.053 -2.921 RESID 10 (L): CA 58.392 58.392 57.170 1.222 RESID 10 (L): CB 43.732 43.732 42.280 1.452 RESID 10 (L): H 8.011 8.011 7.247 0.764 RESID 11 (L): N 116.301 116.301 119.879 -3.578 RESID 11 (L): HA 4.150 4.150 3.950 0.200 RESID 11 (L): C 179.384 179.384 178.562 0.822 RESID 11 (L): CA 57.940 57.940 57.992 -0.052 RESID 11 (L): CB 41.667 41.667 41.551 0.116 RESID 11 (L): H 8.916 8.916 7.867 1.049 RESID 12 (T): N 112.429 112.429 115.891 -3.462 RESID 12 (T): HA 4.148 4.148 3.848 0.300 RESID 12 (T): C 174.055 174.055 175.596 -1.541 RESID 12 (T): CA 65.127 65.127 66.514 -1.387 RESID 12 (T): CB 68.421 68.421 68.350 0.071 RESID 12 (T): H 7.753 7.753 7.909 -0.156 RESID 13 (G): N 124.320 124.320 108.146 16.174 RESID 13 (G): C 173.259 173.259 176.241 -2.982 RESID 13 (G): CA 46.434 46.434 45.494 0.940 RESID 13 (G): H 7.019 7.019 7.780 -0.761 RESID 14 (L): N 121.922 121.922 122.798 -0.876 RESID 14 (L): HA 3.916 3.916 4.153 -0.237 RESID 14 (L): C 178.842 178.842 178.907 -0.065 RESID 14 (L): CA 58.050 58.050 57.829 0.221 RESID 14 (L): CB 41.826 41.826 41.068 0.758 RESID 14 (L): H 8.941 8.941 7.974 0.967 RESID 15 (D): N 115.417 115.417 116.283 -0.866 RESID 15 (D): HA 4.499 4.499 4.655 -0.156 RESID 15 (D): C 175.905 175.905 176.798 -0.893 RESID 15 (D): CA 54.805 54.805 55.445 -0.640 RESID 15 (D): CB 37.826 37.826 41.210 -3.384 RESID 15 (D): H 9.012 9.012 7.997 1.015 RESID 16 (H): N 114.840 114.840 117.222 -2.382 RESID 16 (H): HA 4.734 4.734 4.745 -0.011 RESID 16 (H): CA 55.572 55.572 55.576 -0.004 RESID 16 (H): CB 29.222 29.222 30.382 -1.160 RESID 16 (H): H 7.807 7.807 7.982 -0.175 RESID 17 (I): N 111.347 111.347 113.412 -2.065 RESID 17 (I): HA 4.961 4.961 4.772 0.189 RESID 17 (I): C 176.154 176.154 174.636 1.518 RESID 17 (I): CA 59.512 59.512 58.814 0.698 RESID 17 (I): CB 39.674 39.674 40.346 -0.672 RESID 17 (I): H 7.041 7.041 7.374 -0.333 RESID 18 (T): N 114.804 114.804 113.088 1.716 RESID 18 (T): HA 4.384 4.384 4.564 -0.180 RESID 18 (T): C 174.991 174.991 175.655 -0.664 RESID 18 (T): CA 61.063 61.063 59.536 1.527 RESID 18 (T): CB 71.227 71.227 70.871 0.356 RESID 18 (T): H 8.672 8.672 8.303 0.369 RESID 19 (E): N 119.385 119.385 121.146 -1.761 RESID 19 (E): HA 4.032 4.032 4.007 0.025 RESID 19 (E): CA 59.872 59.872 59.558 0.314 RESID 19 (E): CB 28.951 28.951 29.710 -0.760 RESID 19 (E): H 8.886 8.886 8.844 0.042 RESID 20 (E): HA 4.090 4.090 4.049 0.041 RESID 20 (E): C 179.664 179.664 179.086 0.578 RESID 20 (E): CA 59.595 59.595 59.294 0.301 RESID 20 (E): CB 29.043 29.043 29.154 -0.111 RESID 21 (E): N 120.346 120.346 118.483 1.863 RESID 21 (E): HA 4.270 4.270 4.218 0.052 RESID 21 (E): C 179.079 179.079 178.278 0.801 RESID 21 (E): CA 58.518 58.518 58.111 0.407 RESID 21 (E): CB 29.885 29.885 28.886 0.999 RESID 21 (E): H 7.611 7.611 8.658 -1.047 RESID 22 (L): N 122.508 122.508 120.655 1.853 RESID 22 (L): HA 4.132 4.132 4.045 0.087 RESID 22 (L): C 178.698 178.698 178.906 -0.208 RESID 22 (L): CA 57.861 57.861 58.272 -0.411 RESID 22 (L): CB 41.720 41.720 41.656 0.064 RESID 22 (L): H 9.016 9.016 7.859 1.157 RESID 23 (K): N 119.162 119.162 117.684 1.478 RESID 23 (K): HA 3.986 3.986 4.108 -0.122 RESID 23 (K): C 179.624 179.624 179.589 0.035 RESID 23 (K): CA 60.691 60.691 59.389 1.302 RESID 23 (K): CB 32.394 32.394 32.114 0.280 RESID 23 (K): H 7.777 7.777 7.649 0.128 RESID 24 (R): N 119.502 119.502 119.890 -0.388 RESID 24 (R): HA 4.201 4.201 4.204 -0.003 RESID 24 (R): C 178.260 178.260 178.825 -0.565 RESID 24 (R): CA 59.232 59.232 59.331 -0.099 RESID 24 (R): CB 29.794 29.794 30.326 -0.532 RESID 24 (R): H 7.397 7.397 7.418 -0.021 RESID 25 (F): N 120.567 120.567 121.318 -0.751 RESID 25 (F): HA 3.868 3.868 4.319 -0.451 RESID 25 (F): C 177.302 177.302 177.137 0.165 RESID 25 (F): CA 62.181 62.181 60.645 1.536 RESID 25 (F): CB 39.543 39.543 39.064 0.479 RESID 25 (F): H 8.798 8.798 8.569 0.229 RESID 26 (K): N 117.901 117.901 118.201 -0.300 RESID 26 (K): HA 3.674 3.674 3.679 -0.005 RESID 26 (K): C 177.118 177.118 179.054 -1.936 RESID 26 (K): CA 60.962 60.962 59.215 1.747 RESID 26 (K): CB 33.039 33.039 32.073 0.966 RESID 26 (K): H 8.841 8.841 7.879 0.962 RESID 27 (Y): N 118.480 118.480 121.636 -3.156 RESID 27 (Y): HA 4.156 4.156 4.153 0.003 RESID 27 (Y): C 178.460 178.460 177.265 1.195 RESID 27 (Y): CA 61.457 61.457 61.629 -0.172 RESID 27 (Y): CB 37.747 37.747 38.540 -0.793 RESID 27 (Y): H 7.645 7.645 7.606 0.039 RESID 28 (F): N 117.525 117.525 116.875 0.650 RESID 28 (F): HA 4.246 4.246 4.159 0.087 RESID 28 (F): C 178.827 178.827 177.232 1.595 RESID 28 (F): CA 60.802 60.802 61.211 -0.409 RESID 28 (F): CB 40.077 40.077 39.137 0.940 RESID 28 (F): H 7.741 7.741 7.840 -0.099 RESID 29 (A): N 123.372 123.372 120.572 2.800 RESID 29 (A): HA 3.973 3.973 4.196 -0.223 RESID 29 (A): C 178.340 178.340 178.115 0.225 RESID 29 (A): CA 55.322 55.322 53.919 1.403 RESID 29 (A): CB 17.204 17.204 19.003 -1.799 RESID 29 (A): H 8.840 8.840 7.622 1.218 RESID 30 (L): N 117.039 117.039 120.340 -3.301 RESID 30 (L): HA 4.039 4.039 4.822 -0.783 RESID 30 (L): C 178.373 178.373 176.466 1.907 RESID 30 (L): CA 58.344 58.344 54.188 4.156 RESID 30 (L): CB 41.927 41.927 40.899 1.028 RESID 30 (L): H 7.443 7.443 7.629 -0.186 RESID 31 (T): N 125.874 125.874 114.145 11.729 RESID 31 (T): HA 4.228 4.228 4.089 0.139 RESID 31 (T): C 176.282 176.282 175.374 0.908 RESID 31 (T): CA 63.328 63.328 63.462 -0.134 RESID 31 (T): CB 69.170 69.170 69.649 -0.479 RESID 31 (T): H 7.014 7.014 7.871 -0.857 RESID 32 (E): N 120.558 120.558 119.479 1.079 RESID 32 (E): HA 4.152 4.152 4.166 -0.014 RESID 32 (E): C 175.968 175.968 176.963 -0.995 RESID 32 (E): CA 57.781 57.781 57.346 0.435 RESID 32 (E): CB 31.061 31.061 28.943 2.118 RESID 32 (E): H 7.808 7.808 8.421 -0.613 RESID 33 (F): N 114.045 114.045 118.387 -4.342 RESID 33 (F): HA 4.470 4.470 4.456 0.014 RESID 33 (F): CA 57.498 57.498 58.816 -1.318 RESID 33 (F): CB 40.543 40.543 38.929 1.614 RESID 33 (F): H 8.390 8.390 7.671 0.719 RESID 34 (Q): HA 4.270 4.270 3.961 0.309 RESID 34 (Q): C 174.516 174.516 175.417 -0.901 RESID 34 (Q): CA 56.154 56.154 55.834 0.320 RESID 34 (Q): CB 26.321 26.321 26.769 -0.448 RESID 34 (Q): H 7.968 7.968 8.158 -0.190 RESID 35 (I): N 119.653 119.653 119.591 0.062 RESID 35 (I): HA 4.371 4.371 3.683 0.688 RESID 35 (I): C 173.592 173.592 175.500 -1.908 RESID 35 (I): CA 59.410 59.410 61.851 -2.441 RESID 35 (I): CB 41.757 41.757 38.923 2.834 RESID 35 (I): H 7.455 7.455 8.054 -0.599 RESID 36 (A): N 126.668 126.668 128.277 -1.609 RESID 36 (A): HA 4.268 4.268 4.482 -0.214 RESID 36 (A): C 178.784 178.784 177.464 1.320 RESID 36 (A): CA 52.182 52.182 51.578 0.604 RESID 36 (A): CB 19.265 19.265 19.544 -0.280 RESID 36 (A): H 8.238 8.238 8.417 -0.179 RESID 37 (R): N 123.068 123.068 123.888 -0.820 RESID 37 (R): HA 3.816 3.816 4.074 -0.258 RESID 37 (R): CA 59.838 59.838 58.508 1.331 RESID 37 (R): CB 29.932 29.932 29.902 0.030 RESID 37 (R): H 8.820 8.820 8.926 -0.106 RESID 38 (S): N 112.348 112.348 115.145 -2.797 RESID 38 (S): HA 4.178 4.178 4.364 -0.186 RESID 38 (S): C 178.315 178.315 176.154 2.161 RESID 38 (S): CA 60.772 60.772 61.449 -0.677 RESID 38 (S): CB 62.061 62.061 62.653 -0.591 RESID 38 (S): H 8.517 8.517 8.480 0.037 RESID 39 (T): N 117.311 117.311 115.048 2.263 RESID 39 (T): HA 4.025 4.025 4.160 -0.135 RESID 39 (T): C 175.203 175.203 175.632 -0.429 RESID 39 (T): CA 64.904 64.904 63.796 1.108 RESID 39 (T): CB 68.726 68.726 68.345 0.381 RESID 39 (T): H 7.231 7.231 8.155 -0.924 RESID 40 (L): N 118.713 118.713 121.594 -2.881 RESID 40 (L): HA 4.031 4.031 3.899 0.132 RESID 40 (L): C 177.743 177.743 178.296 -0.553 RESID 40 (L): CA 56.063 56.063 57.246 -1.183 RESID 40 (L): CB 42.294 42.294 41.403 0.891 RESID 40 (L): H 7.552 7.552 7.296 0.256 RESID 41 (D): N 119.468 119.468 119.225 0.243 RESID 41 (D): HA 4.497 4.497 4.435 0.062 RESID 41 (D): C 177.111 177.111 177.954 -0.843 RESID 41 (D): CA 56.594 56.594 57.130 -0.536 RESID 41 (D): CB 39.954 39.954 41.266 -1.312 RESID 41 (D): H 8.153 8.153 7.675 0.478 RESID 42 (V): N 111.960 111.960 114.125 -2.165 RESID 42 (V): HA 4.328 4.328 4.599 -0.271 RESID 42 (V): C 175.994 175.994 176.239 -0.245 RESID 42 (V): CA 60.742 60.742 61.387 -0.645 RESID 42 (V): CB 32.741 32.741 31.211 1.530 RESID 42 (V): H 7.293 7.293 7.578 -0.285 RESID 43 (A): N 124.575 124.575 124.178 0.397 RESID 43 (A): HA 4.326 4.326 3.940 0.386 RESID 43 (A): C 177.972 177.972 178.916 -0.944 RESID 43 (A): CA 53.078 53.078 55.530 -2.452 RESID 43 (A): CB 19.451 19.451 18.063 1.388 RESID 43 (A): H 7.626 7.626 8.138 -0.512 RESID 44 (D): N 119.810 119.810 117.392 2.418 RESID 44 (D): HA 4.060 4.060 4.301 -0.241 RESID 44 (D): C 179.346 179.346 177.702 1.644 RESID 44 (D): CA 58.324 58.324 56.832 1.492 RESID 44 (D): CB 31.932 31.932 40.176 -8.244 RESID 44 (D): H 8.002 8.002 8.751 -0.749 RESID 45 (R): N 123.564 123.564 118.040 5.524 RESID 45 (R): HA 3.769 3.769 4.288 -0.519 RESID 45 (R): C 177.492 177.492 177.922 -0.430 RESID 45 (R): CA 60.809 60.809 57.872 2.937 RESID 45 (R): CB 33.014 33.014 30.157 2.857 RESID 45 (R): H 8.611 8.611 7.617 0.995 RESID 46 (T): N 118.315 118.315 112.456 5.859 RESID 46 (T): HA 4.051 4.051 4.246 -0.195 RESID 46 (T): C 179.947 179.947 176.190 3.757 RESID 46 (T): CA 59.605 59.605 64.574 -4.969 RESID 46 (T): CB 32.375 32.375 69.865 -37.490 RESID 46 (T): H 8.182 8.182 7.561 0.621 RESID 47 (E): N 118.691 118.691 121.525 -2.834 RESID 47 (E): HA 4.022 4.022 4.174 -0.152 RESID 47 (E): C 179.758 179.758 179.079 0.679 RESID 47 (E): CB 29.199 29.199 29.605 -0.406 RESID 47 (E): H 8.117 8.117 7.718 0.399 RESID 48 (L): N 120.020 120.020 120.299 -0.279 RESID 48 (L): HA 3.759 3.759 3.968 -0.209 RESID 48 (L): C 177.474 177.474 179.260 -1.786 RESID 48 (L): CA 58.574 58.574 58.022 0.553 RESID 48 (L): CB 41.602 41.602 41.562 0.040 RESID 48 (L): H 8.355 8.355 8.575 -0.220 RESID 49 (A): N 120.164 120.164 121.463 -1.299 RESID 49 (A): HA 3.689 3.689 3.846 -0.157 RESID 49 (A): C 178.552 178.552 179.241 -0.689 RESID 49 (A): CA 56.129 56.129 55.261 0.868 RESID 49 (A): CB 17.636 17.636 17.919 -0.283 RESID 49 (A): H 8.224 8.224 8.116 0.108 RESID 50 (D): N 115.824 115.824 117.810 -1.986 RESID 50 (D): HA 4.418 4.418 4.358 0.060 RESID 50 (D): C 179.108 179.108 178.382 0.726 RESID 50 (D): CA 57.921 57.921 57.194 0.727 RESID 50 (D): CB 39.763 39.763 41.151 -1.388 RESID 50 (D): H 8.041 8.041 7.706 0.335 RESID 51 (H): N 117.866 117.866 119.519 -1.653 RESID 51 (H): HA 4.465 4.465 4.286 0.179 RESID 51 (H): CA 58.490 58.490 59.842 -1.352 RESID 51 (H): CB 28.065 28.065 30.836 -2.771 RESID 51 (H): H 8.541 8.541 8.120 0.421 RESID 52 (L): N 120.279 120.279 117.757 2.522 RESID 52 (L): HA 3.626 3.626 3.855 -0.229 RESID 52 (L): C 178.488 178.488 178.546 -0.058 RESID 52 (L): CA 58.380 58.380 57.724 0.656 RESID 52 (L): CB 39.431 39.431 41.376 -1.945 RESID 52 (L): H 8.529 8.529 8.366 0.163 RESID 53 (I): N 119.478 119.478 119.089 0.389 RESID 53 (I): HA 3.439 3.439 3.836 -0.397 RESID 53 (I): C 178.798 178.798 178.516 0.282 RESID 53 (I): CA 64.985 64.985 62.635 2.350 RESID 53 (I): CB 37.653 37.653 36.871 0.782 RESID 53 (I): H 8.069 8.069 7.686 0.383 RESID 54 (Q): N 119.904 119.904 117.825 2.079 RESID 54 (Q): HA 4.020 4.020 3.961 0.059 RESID 54 (Q): C 177.668 177.668 177.572 0.096 RESID 54 (Q): CA 58.660 58.660 58.510 0.150 RESID 54 (Q): CB 28.489 28.489 28.015 0.474 RESID 54 (Q): H 8.382 8.382 7.749 0.633 RESID 55 (S): N 110.647 110.647 116.069 -5.422 RESID 55 (S): HA 4.353 4.353 4.296 0.057 RESID 55 (S): C 175.910 175.910 174.885 1.025 RESID 55 (S): CA 61.019 61.019 60.645 0.374 RESID 55 (S): CB 63.997 63.997 62.906 1.091 RESID 55 (S): H 7.623 7.623 7.548 0.075 RESID 56 (A): N 118.590 118.590 122.295 -3.705 RESID 56 (A): HA 4.725 4.725 4.456 0.269 RESID 56 (A): C 178.537 178.537 176.767 1.770 RESID 56 (A): CA 52.712 52.712 52.280 0.432 RESID 56 (A): CB 21.762 21.762 21.039 0.723 RESID 56 (A): H 7.908 7.908 7.484 0.424 RESID 57 (G): N 109.060 109.060 105.855 3.205 RESID 57 (G): C 174.410 174.410 173.482 0.928 RESID 57 (G): CA 44.231 44.231 45.354 -1.123 RESID 57 (G): H 7.996 7.996 7.634 0.362 RESID 58 (A): N 123.460 123.460 123.554 -0.094 RESID 58 (A): HA 4.006 4.006 4.049 -0.043 RESID 58 (A): C 177.285 177.285 178.940 -1.655 RESID 58 (A): CA 57.081 57.081 55.052 2.029 RESID 58 (A): CB 19.206 19.206 19.020 0.186 RESID 58 (A): H 8.710 8.710 8.727 -0.017 RESID 59 (A): N 118.918 118.918 119.877 -0.959 RESID 59 (A): HA 2.947 2.947 4.175 -1.228 RESID 59 (A): C 181.017 181.017 179.372 1.645 RESID 59 (A): CA 55.393 55.393 54.900 0.493 RESID 59 (A): CB 18.030 18.030 18.246 -0.216 RESID 59 (A): H 8.272 8.272 8.569 -0.297 RESID 60 (S): N 112.905 112.905 114.362 -1.457 RESID 60 (S): HA 4.130 4.130 4.227 -0.097 RESID 60 (S): C 176.246 176.246 176.508 -0.262 RESID 60 (S): CA 60.601 60.601 61.149 -0.548 RESID 60 (S): CB 62.796 62.796 62.873 -0.077 RESID 60 (S): H 8.218 8.218 8.240 -0.022 RESID 61 (A): N 121.207 121.207 124.576 -3.369 RESID 61 (A): HA 4.156 4.156 4.116 0.040 RESID 61 (A): C 179.639 179.639 179.637 0.002 RESID 61 (A): CA 55.655 55.655 54.707 0.948 RESID 61 (A): CB 18.550 18.550 18.591 -0.041 RESID 61 (A): H 8.583 8.583 7.556 1.027 RESID 62 (V): N 116.024 116.024 117.645 -1.621 RESID 62 (V): HA 3.673 3.673 3.670 0.003 RESID 62 (V): C 177.567 177.567 178.010 -0.443 RESID 62 (V): CA 67.903 67.903 66.789 1.114 RESID 62 (V): CB 31.553 31.553 31.609 -0.056 RESID 62 (V): H 7.517 7.517 8.030 -0.513 RESID 63 (T): N 117.797 117.797 112.434 5.363 RESID 63 (T): HA 4.318 4.318 4.226 0.092 RESID 63 (T): C 176.800 176.800 176.614 0.186 RESID 63 (T): CA 68.590 68.590 65.386 3.204 RESID 63 (T): CB 67.818 67.818 68.886 -1.068 RESID 63 (T): H 8.007 8.007 7.615 0.392 RESID 64 (K): N 121.300 121.300 121.697 -0.397 RESID 64 (K): HA 3.897 3.897 4.125 -0.228 RESID 64 (K): C 178.721 178.721 178.573 0.148 RESID 64 (K): CA 59.942 59.942 58.923 1.019 RESID 64 (K): CB 34.238 34.238 31.791 2.447 RESID 64 (K): H 8.771 8.771 7.599 1.172 RESID 65 (A): N 121.115 121.115 122.272 -1.157 RESID 65 (A): HA 4.052 4.052 4.235 -0.183 RESID 65 (A): C 178.759 178.759 179.555 -0.796 RESID 65 (A): CA 56.050 56.050 55.025 1.025 RESID 65 (A): CB 18.244 18.244 18.274 -0.030 RESID 65 (A): H 8.598 8.598 8.511 0.087 RESID 66 (I): N 118.735 118.735 118.055 0.680 RESID 66 (I): HA 3.649 3.649 3.761 -0.112 RESID 66 (I): C 177.252 177.252 177.565 -0.313 RESID 66 (I): CA 67.959 67.959 63.923 4.036 RESID 66 (I): CB 38.049 38.049 36.781 1.268 RESID 66 (I): H 8.657 8.657 7.545 1.112 RESID 67 (N): N 117.463 117.463 118.913 -1.450 RESID 67 (N): HA 4.407 4.407 4.464 -0.057 RESID 67 (N): C 178.095 178.095 177.864 0.231 RESID 67 (N): CA 56.569 56.569 56.741 -0.172 RESID 67 (N): CB 38.381 38.381 38.649 -0.268 RESID 67 (N): H 7.525 7.525 7.882 -0.357 RESID 68 (I): N 120.886 120.886 120.137 0.749 RESID 68 (I): HA 3.246 3.246 3.809 -0.563 RESID 68 (I): C 177.540 177.540 177.833 -0.293 RESID 68 (I): CA 66.216 66.216 64.929 1.287 RESID 68 (I): CB 37.416 37.416 38.285 -0.869 RESID 68 (I): H 8.170 8.170 7.554 0.616 RESID 69 (F): N 117.836 117.836 119.681 -1.845 RESID 69 (F): HA 4.398 4.398 3.745 0.653 RESID 69 (F): C 178.279 178.279 177.231 1.048 RESID 69 (F): CA 62.837 62.837 61.553 1.284 RESID 69 (F): CB 37.994 37.994 39.072 -1.079 RESID 69 (F): H 8.963 8.963 8.411 0.552 RESID 70 (Q): N 118.145 118.145 118.501 -0.356 RESID 70 (Q): HA 4.142 4.142 3.894 0.248 RESID 70 (Q): C 180.057 180.057 177.853 2.204 RESID 70 (Q): CA 59.786 59.786 58.568 1.218 RESID 70 (Q): CB 27.673 27.673 28.432 -0.759 RESID 70 (Q): H 8.480 8.480 8.301 0.179 RESID 71 (K): N 123.368 123.368 118.271 5.097 RESID 71 (K): HA 3.925 3.925 4.029 -0.104 RESID 71 (K): C 178.755 178.755 177.870 0.885 RESID 71 (K): CA 59.502 59.502 58.561 0.941 RESID 71 (K): CB 32.028 32.028 32.155 -0.127 RESID 71 (K): H 8.099 8.099 7.505 0.594 RESID 72 (L): N 117.830 117.830 117.983 -0.153 RESID 72 (L): HA 3.992 3.992 4.201 -0.209 RESID 72 (L): C 175.462 175.462 177.315 -1.853 RESID 72 (L): CA 55.069 55.069 55.980 -0.911 RESID 72 (L): CB 42.155 42.155 42.348 -0.193 RESID 72 (L): H 7.866 7.866 7.439 0.427 RESID 73 (N): N 113.996 113.996 114.852 -0.856 RESID 73 (N): HA 4.339 4.339 4.451 -0.112 RESID 73 (N): C 175.753 175.753 174.723 1.030 RESID 73 (N): CA 54.474 54.474 54.012 0.462 RESID 73 (N): CB 37.479 37.479 41.111 -3.632 RESID 73 (N): H 8.026 8.026 7.401 0.625 RESID 74 (Y): N 122.244 122.244 118.881 3.363 RESID 74 (Y): HA 5.277 5.277 4.851 0.426 RESID 74 (Y): C 177.548 177.548 175.624 1.924 RESID 74 (Y): CA 54.059 54.059 56.399 -2.340 RESID 74 (Y): CB 35.376 35.376 38.056 -2.680 RESID 74 (Y): H 8.613 8.613 7.219 1.394 RESID 75 (M): N 117.619 117.619 120.060 -2.441 RESID 75 (M): HA 4.275 4.275 4.014 0.261 RESID 75 (M): C 178.716 178.716 175.983 2.733 RESID 75 (M): CA 57.231 57.231 59.221 -1.990 RESID 75 (M): CB 30.304 30.304 32.135 -1.831 RESID 75 (M): H 7.722 7.722 7.992 -0.270 RESID 76 (H): N 117.559 117.559 118.276 -0.717 RESID 76 (H): HA 4.467 4.467 4.495 -0.028 RESID 76 (H): CA 58.997 58.997 59.156 -0.159 RESID 76 (H): CB 27.437 27.437 29.715 -2.278 RESID 76 (H): H 8.865 8.865 8.279 0.586 RESID 77 (I): N 119.750 119.750 120.467 -0.717 RESID 77 (I): HA 3.584 3.584 3.769 -0.185 RESID 77 (I): C 177.168 177.168 178.251 -1.083 RESID 77 (I): CA 64.204 64.204 64.094 0.110 RESID 77 (I): CB 37.800 37.800 37.723 0.077 RESID 77 (I): H 7.356 7.356 7.530 -0.174 RESID 78 (A): N 120.662 120.662 121.487 -0.825 RESID 78 (A): HA 3.930 3.930 3.904 0.026 RESID 78 (A): C 178.936 178.936 178.552 0.384 RESID 78 (A): CA 56.421 56.421 55.318 1.103 RESID 78 (A): CB 18.987 18.987 18.156 0.831 RESID 78 (A): H 8.054 8.054 8.503 -0.449 RESID 79 (N): N 114.176 114.176 117.086 -2.910 RESID 79 (N): HA 4.444 4.444 4.654 -0.210 RESID 79 (N): C 177.625 177.625 177.292 0.333 RESID 79 (N): CA 56.051 56.051 56.352 -0.301 RESID 79 (N): CB 38.224 38.224 38.464 -0.240 RESID 79 (N): H 8.531 8.531 7.963 0.568 RESID 80 (A): N 123.670 123.670 120.611 3.059 RESID 80 (A): HA 4.128 4.128 4.180 -0.052 RESID 80 (A): C 180.727 180.727 178.951 1.776 RESID 80 (A): CA 55.162 55.162 54.328 0.834 RESID 80 (A): CB 18.262 18.262 18.787 -0.525 RESID 80 (A): H 7.822 7.822 7.600 0.222 RESID 81 (L): N 120.065 120.065 118.649 1.416 RESID 81 (L): HA 3.992 3.992 4.003 -0.011 RESID 81 (L): C 177.550 177.550 179.307 -1.757 RESID 81 (L): CA 57.873 57.873 57.190 0.683 RESID 81 (L): CB 42.339 42.339 41.816 0.523 RESID 81 (L): H 8.526 8.526 7.380 1.146 RESID 82 (E): N 119.844 119.844 118.608 1.236 RESID 82 (E): HA 3.995 3.995 3.962 0.033 RESID 82 (E): C 178.510 178.510 178.827 -0.317 RESID 82 (E): CA 59.671 59.671 59.048 0.623 RESID 82 (E): CB 28.804 28.804 28.588 0.216 RESID 82 (E): H 8.429 8.429 8.539 -0.110 RESID 83 (E): N 118.585 118.585 120.999 -2.414 RESID 83 (E): HA 4.054 4.054 4.077 -0.023 RESID 83 (E): C 179.516 179.516 178.563 0.953 RESID 83 (E): CA 59.904 59.904 58.724 1.180 RESID 83 (E): CB 28.959 28.959 29.450 -0.491 RESID 83 (E): H 8.138 8.138 8.094 0.044 RESID 84 (K): N 119.135 119.135 119.104 0.031 RESID 84 (K): HA 4.120 4.120 4.105 0.015 RESID 84 (K): CA 59.708 59.708 58.652 1.056 RESID 84 (K): H 8.690 8.690 7.897 0.793 RESID 85 (K): N 118.012 118.012 119.468 -1.456 RESID 85 (K): HA 4.457 4.457 4.092 0.365 RESID 85 (K): H 8.109 8.109 7.772 0.337 RESID 86 (K): N 119.839 119.839 118.010 1.829 RESID 86 (K): HA 3.918 3.918 4.011 -0.093 RESID 86 (K): CA 63.298 63.298 58.876 4.422 RESID 86 (K): H 8.577 8.577 7.623 0.954 RESID 87 (E): N 119.674 119.674 118.485 1.189 RESID 87 (E): HA 3.991 3.991 4.161 -0.170 RESID 87 (E): CA 59.239 59.239 58.550 0.689 RESID 87 (E): CB 29.112 29.112 29.706 -0.595 RESID 87 (E): H 8.402 8.402 7.832 0.570 RESID 88 (A): N 121.869 121.869 122.476 -0.607 RESID 88 (A): HA 4.082 4.082 3.842 0.240 RESID 88 (A): C 179.999 179.999 179.553 0.446 RESID 88 (A): CA 54.938 54.938 54.736 0.202 RESID 88 (A): CB 18.417 18.417 17.585 0.832 RESID 88 (A): H 8.043 8.043 7.486 0.557 RESID 89 (E): N 115.931 115.931 117.968 -2.037 RESID 89 (E): HA 4.004 4.004 3.887 0.117 RESID 89 (E): C 178.454 178.454 179.214 -0.760 RESID 89 (E): CA 58.394 58.394 59.450 -1.056 RESID 89 (E): CB 29.144 29.144 29.132 0.012 RESID 89 (E): H 8.058 8.058 7.892 0.166 RESID 90 (R): N 119.607 119.607 117.232 2.375 RESID 90 (R): HA 4.183 4.183 4.133 0.050 RESID 90 (R): C 177.870 177.870 178.395 -0.525 RESID 90 (R): CA 58.265 58.265 58.176 0.089 RESID 90 (R): CB 30.249 30.249 29.707 0.542 RESID 90 (R): H 7.791 7.791 7.729 0.062 RESID 91 (K): N 118.638 118.638 118.713 -0.075 RESID 91 (K): HA 4.197 4.197 4.043 0.154 RESID 91 (K): C 177.087 177.087 177.662 -0.575 RESID 91 (K): CA 57.606 57.606 58.789 -1.183 RESID 91 (K): CB 32.620 32.620 32.175 0.445 RESID 91 (K): H 7.709 7.709 7.291 0.418 RESID 92 (L): N 119.640 119.640 116.888 2.752 RESID 92 (L): HA 4.329 4.329 4.317 0.012 RESID 92 (L): C 177.464 177.464 177.595 -0.131 RESID 92 (L): CA 55.618 55.618 55.257 0.361 RESID 92 (L): CB 42.355 42.355 42.534 -0.179 RESID 92 (L): H 7.766 7.766 7.565 0.201 RESID 93 (M): N 119.121 119.121 117.366 1.755 RESID 93 (M): HA 4.570 4.570 4.591 -0.021 RESID 93 (M): C 176.224 176.224 176.121 0.103 RESID 93 (M): CA 55.648 55.648 55.321 0.327 RESID 93 (M): CB 32.978 32.978 33.480 -0.502 RESID 93 (M): H 7.973 7.973 7.464 0.509 RESID 94 (T): N 114.125 114.125 115.657 -1.532 RESID 94 (T): HA 4.375 4.375 4.255 0.120 RESID 94 (T): C 173.550 173.550 174.437 -0.887 RESID 94 (T): CA 61.682 61.682 62.237 -0.555 RESID 94 (T): CB 70.027 70.027 69.789 0.238 RESID 94 (T): H 8.025 8.025 7.560 0.465 N HA C CA CB H RESID 3 (S): -2.192 0.038 -0.038 -0.291 0.240 -0.358 RESID 4 (E): 0.978 -0.082 ----- 0.654 -0.978 0.226 RESID 5 (Y): 0.158 0.182 ----- -0.151 -0.686 0.948 RESID 6 (R): 2.041 -0.124 -0.734 1.489 0.577 -0.077 RESID 7 (E): -4.414 0.007 0.247 0.316 -0.678 0.008 RESID 8 (M): -3.400 0.239 -0.017 1.564 -0.372 0.528 RESID 9 (L): 3.132 0.138 -0.562 1.126 0.697 0.586 RESID 10 (L): 0.491 0.033 -2.921 1.222 1.452 0.764 RESID 11 (L): -3.578 0.200 0.822 -0.052 0.116 1.049 RESID 12 (T): -3.462 0.300 -1.541 -1.387 0.071 -0.156 RESID 13 (G): 16.174 ----- -2.982 0.940 ----- -0.761 RESID 14 (L): -0.876 -0.237 -0.065 0.221 0.758 0.967 RESID 15 (D): -0.866 -0.156 -0.893 -0.640 -3.384 1.015 RESID 16 (H): -2.382 -0.011 ----- -0.004 -1.160 -0.175 RESID 17 (I): -2.065 0.189 1.518 0.698 -0.672 -0.333 RESID 18 (T): 1.716 -0.180 -0.664 1.527 0.356 0.369 RESID 19 (E): -1.761 0.025 ----- 0.314 -0.760 0.042 RESID 20 (E): ----- 0.041 0.578 0.301 -0.111 ----- RESID 21 (E): 1.863 0.052 0.801 0.407 0.999 -1.047 RESID 22 (L): 1.853 0.087 -0.208 -0.411 0.064 1.157 RESID 23 (K): 1.478 -0.122 0.035 1.302 0.280 0.128 RESID 24 (R): -0.388 -0.003 -0.565 -0.099 -0.532 -0.021 RESID 25 (F): -0.751 -0.451 0.165 1.536 0.479 0.229 RESID 26 (K): -0.300 -0.005 -1.936 1.747 0.966 0.962 RESID 27 (Y): -3.156 0.003 1.195 -0.172 -0.793 0.039 RESID 28 (F): 0.650 0.087 1.595 -0.409 0.940 -0.099 RESID 29 (A): 2.800 -0.223 0.225 1.403 -1.799 1.218 RESID 30 (L): -3.301 -0.783 1.907 4.156 1.028 -0.186 RESID 31 (T): 11.729 0.139 0.908 -0.134 -0.479 -0.857 RESID 32 (E): 1.079 -0.014 -0.995 0.435 2.118 -0.613 RESID 33 (F): -4.342 0.014 ----- -1.318 1.614 0.719 RESID 34 (Q): ----- 0.309 -0.901 0.320 -0.448 -0.190 RESID 35 (I): 0.062 0.688 -1.908 -2.441 2.834 -0.599 RESID 36 (A): -1.609 -0.214 1.320 0.604 -0.280 -0.179 RESID 37 (R): -0.820 -0.258 ----- 1.331 0.030 -0.106 RESID 38 (S): -2.797 -0.186 2.161 -0.677 -0.591 0.037 RESID 39 (T): 2.263 -0.135 -0.429 1.108 0.381 -0.924 RESID 40 (L): -2.881 0.132 -0.553 -1.183 0.891 0.256 RESID 41 (D): 0.243 0.062 -0.843 -0.536 -1.312 0.478 RESID 42 (V): -2.165 -0.271 -0.245 -0.645 1.530 -0.285 RESID 43 (A): 0.397 0.386 -0.944 -2.452 1.388 -0.512 RESID 44 (D): 2.418 -0.241 1.644 1.492 -8.244 -0.749 RESID 45 (R): 5.524 -0.519 -0.430 2.937 2.857 0.995 RESID 46 (T): 5.859 -0.195 3.757 -4.969 -37.490 0.621 RESID 47 (E): -2.834 -0.152 0.679 ----- -0.406 0.399 RESID 48 (L): -0.279 -0.209 -1.786 0.553 0.040 -0.220 RESID 49 (A): -1.299 -0.157 -0.689 0.868 -0.283 0.108 RESID 50 (D): -1.986 0.060 0.726 0.727 -1.388 0.335 RESID 51 (H): -1.653 0.179 ----- -1.352 -2.771 0.421 RESID 52 (L): 2.522 -0.229 -0.058 0.656 -1.945 0.163 RESID 53 (I): 0.389 -0.397 0.282 2.350 0.782 0.383 RESID 54 (Q): 2.079 0.059 0.096 0.150 0.474 0.633 RESID 55 (S): -5.422 0.057 1.025 0.374 1.091 0.075 RESID 56 (A): -3.705 0.269 1.770 0.432 0.723 0.424 RESID 57 (G): 3.205 ----- 0.928 -1.123 ----- 0.362 RESID 58 (A): -0.094 -0.043 -1.655 2.029 0.186 -0.017 RESID 59 (A): -0.959 -1.228 1.645 0.493 -0.216 -0.297 RESID 60 (S): -1.457 -0.097 -0.262 -0.548 -0.077 -0.022 RESID 61 (A): -3.369 0.040 0.002 0.948 -0.041 1.027 RESID 62 (V): -1.621 0.003 -0.443 1.114 -0.056 -0.513 RESID 63 (T): 5.363 0.092 0.186 3.204 -1.068 0.392 RESID 64 (K): -0.397 -0.228 0.148 1.019 2.447 1.172 RESID 65 (A): -1.157 -0.183 -0.796 1.025 -0.030 0.087 RESID 66 (I): 0.680 -0.112 -0.313 4.036 1.268 1.112 RESID 67 (N): -1.450 -0.057 0.231 -0.172 -0.268 -0.357 RESID 68 (I): 0.749 -0.563 -0.293 1.287 -0.869 0.616 RESID 69 (F): -1.845 0.653 1.048 1.284 -1.079 0.552 RESID 70 (Q): -0.356 0.248 2.204 1.218 -0.759 0.179 RESID 71 (K): 5.097 -0.104 0.885 0.941 -0.127 0.594 RESID 72 (L): -0.153 -0.209 -1.853 -0.911 -0.193 0.427 RESID 73 (N): -0.856 -0.112 1.030 0.462 -3.632 0.625 RESID 74 (Y): 3.363 0.426 1.924 -2.340 -2.680 1.394 RESID 75 (M): -2.441 0.261 2.733 -1.990 -1.831 -0.270 RESID 76 (H): -0.717 -0.028 ----- -0.159 -2.278 0.586 RESID 77 (I): -0.717 -0.185 -1.083 0.110 0.077 -0.174 RESID 78 (A): -0.825 0.026 0.384 1.103 0.831 -0.449 RESID 79 (N): -2.910 -0.210 0.333 -0.301 -0.240 0.568 RESID 80 (A): 3.059 -0.052 1.776 0.834 -0.525 0.222 RESID 81 (L): 1.416 -0.011 -1.757 0.683 0.523 1.146 RESID 82 (E): 1.236 0.033 -0.317 0.623 0.216 -0.110 RESID 83 (E): -2.414 -0.023 0.953 1.180 -0.491 0.044 RESID 84 (K): 0.031 0.015 ----- 1.056 ----- 0.793 RESID 85 (K): -1.456 0.365 ----- ----- ----- 0.337 RESID 86 (K): 1.829 -0.093 ----- 4.422 ----- 0.954 RESID 87 (E): 1.189 -0.170 ----- 0.689 -0.595 0.570 RESID 88 (A): -0.607 0.240 0.446 0.202 0.832 0.557 RESID 89 (E): -2.037 0.117 -0.760 -1.056 0.012 0.166 RESID 90 (R): 2.375 0.050 -0.525 0.089 0.542 0.062 RESID 91 (K): -0.075 0.154 -0.575 -1.183 0.445 0.418 RESID 92 (L): 2.752 0.012 -0.131 0.361 -0.179 0.201 RESID 93 (M): 1.755 -0.021 0.103 0.327 -0.502 0.509 RESID 94 (T): -1.532 0.120 -0.887 -0.555 0.238 0.465 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 91 Average Difference: -0.077 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 95 Average Difference: 0.022 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 81 Average Difference: -0.084 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 91 Average Difference: -0.417 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 4.254 ppm Count: 88 Average Difference: 0.595 +/- 4.237 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 92 Average Difference: -0.231 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 123.225 -3.457 RESID 2 (E): HA 4.020 4.020 4.159 -0.139 RESID 2 (E): C 178.535 178.535 177.953 0.582 RESID 2 (E): CA 60.749 60.749 59.680 1.069 RESID 2 (E): CB 29.107 29.107 29.780 -0.673 RESID 2 (E): H 8.426 8.426 8.939 -0.513 RESID 3 (S): N 113.553 113.553 115.204 -1.651 RESID 3 (S): HA 4.235 4.235 4.221 0.014 RESID 3 (S): C 176.578 176.578 176.805 -0.227 RESID 3 (S): CA 61.448 61.448 61.055 0.393 RESID 3 (S): CB 62.746 62.746 62.325 0.421 RESID 3 (S): H 8.151 8.151 8.352 -0.201 RESID 4 (E): N 122.599 122.599 121.225 1.374 RESID 4 (E): HA 4.077 4.077 4.180 -0.103 RESID 4 (E): CA 59.416 59.416 58.627 0.789 RESID 4 (E): CB 28.261 28.261 29.270 -1.009 RESID 4 (E): H 8.051 8.051 8.455 -0.404 RESID 5 (Y): N 119.991 119.991 121.200 -1.209 RESID 5 (Y): HA 4.472 4.472 4.228 0.244 RESID 5 (Y): CA 60.913 60.913 61.042 -0.129 RESID 5 (Y): CB 37.953 37.953 38.419 -0.466 RESID 5 (Y): H 8.339 8.339 7.706 0.633 RESID 6 (R): N 120.010 120.010 117.210 2.800 RESID 6 (R): HA 3.759 3.759 3.796 -0.037 RESID 6 (R): C 177.365 177.365 178.076 -0.711 RESID 6 (R): CA 60.661 60.661 59.034 1.627 RESID 6 (R): CB 30.338 30.338 29.655 0.683 RESID 6 (R): H 8.202 8.202 7.889 0.313 RESID 7 (E): N 116.287 116.287 121.570 -5.283 RESID 7 (E): HA 4.050 4.050 4.024 0.026 RESID 7 (E): C 178.544 178.544 178.755 -0.211 RESID 7 (E): CA 59.414 59.414 59.270 0.144 RESID 7 (E): CB 29.023 29.023 29.866 -0.843 RESID 7 (E): H 8.165 8.165 7.689 0.476 RESID 8 (M): N 116.181 116.181 117.046 -0.865 RESID 8 (M): HA 4.411 4.411 4.199 0.212 RESID 8 (M): C 177.616 177.616 177.923 -0.307 RESID 8 (M): CA 59.067 59.067 59.104 -0.037 RESID 8 (M): CB 32.089 32.089 32.595 -0.506 RESID 8 (M): H 8.168 8.168 8.189 -0.021 RESID 9 (L): N 122.056 122.056 121.300 0.756 RESID 9 (L): HA 3.981 3.981 3.893 0.088 RESID 9 (L): C 177.211 177.211 178.499 -1.288 RESID 9 (L): CA 58.501 58.501 57.410 1.091 RESID 9 (L): CB 42.298 42.298 41.697 0.601 RESID 9 (L): H 7.883 7.883 7.372 0.511 RESID 10 (L): N 117.952 117.952 117.742 0.210 RESID 10 (L): HA 3.954 3.954 3.773 0.181 RESID 10 (L): C 176.132 176.132 178.588 -2.456 RESID 10 (L): CA 58.392 58.392 57.207 1.185 RESID 10 (L): CB 43.732 43.732 41.899 1.833 RESID 10 (L): H 8.011 8.011 7.312 0.699 RESID 11 (L): N 116.301 116.301 120.070 -3.769 RESID 11 (L): HA 4.150 4.150 4.176 -0.026 RESID 11 (L): C 179.384 179.384 178.646 0.738 RESID 11 (L): CA 57.940 57.940 57.540 0.400 RESID 11 (L): CB 41.667 41.667 41.921 -0.254 RESID 11 (L): H 8.916 8.916 7.719 1.197 RESID 12 (T): N 112.429 112.429 111.216 1.213 RESID 12 (T): HA 4.148 4.148 4.067 0.081 RESID 12 (T): C 174.055 174.055 175.159 -1.104 RESID 12 (T): CA 65.127 65.127 64.193 0.934 RESID 12 (T): CB 68.421 68.421 68.126 0.295 RESID 12 (T): H 7.753 7.753 7.988 -0.235 RESID 13 (G): N 124.320 124.320 108.666 15.654 RESID 13 (G): C 173.259 173.259 175.918 -2.659 RESID 13 (G): CA 46.434 46.434 45.063 1.371 RESID 13 (G): H 7.019 7.019 7.739 -0.720 RESID 14 (L): N 121.922 121.922 122.995 -1.073 RESID 14 (L): HA 3.916 3.916 4.114 -0.198 RESID 14 (L): C 178.842 178.842 178.735 0.107 RESID 14 (L): CA 58.050 58.050 57.934 0.116 RESID 14 (L): CB 41.826 41.826 41.309 0.517 RESID 14 (L): H 8.941 8.941 8.050 0.891 RESID 15 (D): N 115.417 115.417 116.055 -0.638 RESID 15 (D): HA 4.499 4.499 4.636 -0.137 RESID 15 (D): C 175.905 175.905 176.577 -0.672 RESID 15 (D): CA 54.805 54.805 55.751 -0.946 RESID 15 (D): CB 37.826 37.826 40.598 -2.772 RESID 15 (D): H 9.012 9.012 7.933 1.079 RESID 16 (H): N 114.840 114.840 115.802 -0.962 RESID 16 (H): HA 4.734 4.734 4.657 0.077 RESID 16 (H): CA 55.572 55.572 56.248 -0.676 RESID 16 (H): CB 29.222 29.222 31.618 -2.396 RESID 16 (H): H 7.807 7.807 7.836 -0.029 RESID 17 (I): N 111.347 111.347 117.980 -6.633 RESID 17 (I): HA 4.961 4.961 4.677 0.284 RESID 17 (I): C 176.154 176.154 175.287 0.867 RESID 17 (I): CA 59.512 59.512 59.557 -0.045 RESID 17 (I): CB 39.674 39.674 39.114 0.560 RESID 17 (I): H 7.041 7.041 7.679 -0.638 RESID 18 (T): N 114.804 114.804 115.719 -0.915 RESID 18 (T): HA 4.384 4.384 4.558 -0.174 RESID 18 (T): C 174.991 174.991 175.893 -0.902 RESID 18 (T): CA 61.063 61.063 60.875 0.188 RESID 18 (T): CB 71.227 71.227 70.021 1.206 RESID 18 (T): H 8.672 8.672 8.239 0.433 RESID 19 (E): N 119.385 119.385 123.375 -3.990 RESID 19 (E): HA 4.032 4.032 3.914 0.118 RESID 19 (E): CA 59.872 59.872 60.385 -0.513 RESID 19 (E): CB 28.951 28.951 29.352 -0.401 RESID 19 (E): H 8.886 8.886 8.985 -0.099 RESID 20 (E): HA 4.090 4.090 4.106 -0.016 RESID 20 (E): C 179.664 179.664 178.882 0.782 RESID 20 (E): CA 59.595 59.595 59.041 0.554 RESID 20 (E): CB 29.043 29.043 28.888 0.155 RESID 21 (E): N 120.346 120.346 119.397 0.949 RESID 21 (E): HA 4.270 4.270 4.188 0.082 RESID 21 (E): C 179.079 179.079 178.928 0.151 RESID 21 (E): CA 58.518 58.518 58.060 0.458 RESID 21 (E): CB 29.885 29.885 28.953 0.932 RESID 21 (E): H 7.611 7.611 7.514 0.097 RESID 22 (L): N 122.508 122.508 120.096 2.412 RESID 22 (L): HA 4.132 4.132 4.073 0.059 RESID 22 (L): C 178.698 178.698 178.872 -0.174 RESID 22 (L): CA 57.861 57.861 58.738 -0.877 RESID 22 (L): CB 41.720 41.720 41.452 0.269 RESID 22 (L): H 9.016 9.016 7.708 1.308 RESID 23 (K): N 119.162 119.162 117.566 1.596 RESID 23 (K): HA 3.986 3.986 4.110 -0.124 RESID 23 (K): C 179.624 179.624 179.257 0.367 RESID 23 (K): CA 60.691 60.691 59.616 1.075 RESID 23 (K): CB 32.394 32.394 31.699 0.695 RESID 23 (K): H 7.777 7.777 8.277 -0.500 RESID 24 (R): N 119.502 119.502 119.864 -0.362 RESID 24 (R): HA 4.201 4.201 4.157 0.044 RESID 24 (R): C 178.260 178.260 179.154 -0.894 RESID 24 (R): CA 59.232 59.232 59.309 -0.077 RESID 24 (R): CB 29.794 29.794 30.210 -0.416 RESID 24 (R): H 7.397 7.397 7.502 -0.105 RESID 25 (F): N 120.567 120.567 121.722 -1.155 RESID 25 (F): HA 3.868 3.868 4.402 -0.534 RESID 25 (F): C 177.302 177.302 177.132 0.170 RESID 25 (F): CA 62.181 62.181 61.031 1.150 RESID 25 (F): CB 39.543 39.543 39.221 0.322 RESID 25 (F): H 8.798 8.798 8.125 0.673 RESID 26 (K): N 117.901 117.901 119.223 -1.322 RESID 26 (K): HA 3.674 3.674 3.793 -0.119 RESID 26 (K): C 177.118 177.118 179.119 -2.001 RESID 26 (K): CA 60.962 60.962 59.079 1.883 RESID 26 (K): CB 33.039 33.039 31.970 1.069 RESID 26 (K): H 8.841 8.841 7.995 0.846 RESID 27 (Y): N 118.480 118.480 120.562 -2.082 RESID 27 (Y): HA 4.156 4.156 4.260 -0.104 RESID 27 (Y): C 178.460 178.460 177.344 1.116 RESID 27 (Y): CA 61.457 61.457 61.178 0.279 RESID 27 (Y): CB 37.747 37.747 38.716 -0.969 RESID 27 (Y): H 7.645 7.645 8.271 -0.626 RESID 28 (F): N 117.525 117.525 118.737 -1.212 RESID 28 (F): HA 4.246 4.246 4.145 0.101 RESID 28 (F): C 178.827 178.827 176.213 2.614 RESID 28 (F): CA 60.802 60.802 60.288 0.514 RESID 28 (F): CB 40.077 40.077 39.684 0.393 RESID 28 (F): H 7.741 7.741 7.491 0.250 RESID 29 (A): N 123.372 123.372 120.315 3.057 RESID 29 (A): HA 3.973 3.973 4.245 -0.272 RESID 29 (A): C 178.340 178.340 178.012 0.328 RESID 29 (A): CA 55.322 55.322 53.705 1.617 RESID 29 (A): CB 17.204 17.204 19.311 -2.107 RESID 29 (A): H 8.840 8.840 7.878 0.962 RESID 30 (L): N 117.039 117.039 119.400 -2.361 RESID 30 (L): HA 4.039 4.039 4.968 -0.929 RESID 30 (L): C 178.373 178.373 176.938 1.435 RESID 30 (L): CA 58.344 58.344 53.288 5.056 RESID 30 (L): CB 41.927 41.927 39.586 2.341 RESID 30 (L): H 7.443 7.443 7.714 -0.271 RESID 31 (T): N 125.874 125.874 114.544 11.330 RESID 31 (T): HA 4.228 4.228 3.997 0.231 RESID 31 (T): C 176.282 176.282 175.221 1.061 RESID 31 (T): CA 63.328 63.328 63.792 -0.464 RESID 31 (T): CB 69.170 69.170 69.310 -0.140 RESID 31 (T): H 7.014 7.014 7.854 -0.841 RESID 32 (E): N 120.558 120.558 120.370 0.188 RESID 32 (E): HA 4.152 4.152 4.117 0.035 RESID 32 (E): C 175.968 175.968 176.994 -1.026 RESID 32 (E): CA 57.781 57.781 57.742 0.039 RESID 32 (E): CB 31.061 31.061 29.081 1.980 RESID 32 (E): H 7.808 7.808 8.233 -0.425 RESID 33 (F): N 114.045 114.045 116.544 -2.499 RESID 33 (F): HA 4.470 4.470 4.482 -0.012 RESID 33 (F): CA 57.498 57.498 59.429 -1.931 RESID 33 (F): CB 40.543 40.543 38.962 1.581 RESID 33 (F): H 8.390 8.390 7.613 0.777 RESID 34 (Q): HA 4.270 4.270 3.953 0.317 RESID 34 (Q): C 174.516 174.516 175.364 -0.848 RESID 34 (Q): CA 56.154 56.154 56.301 -0.147 RESID 34 (Q): CB 26.321 26.321 26.086 0.235 RESID 34 (Q): H 7.968 7.968 8.275 -0.307 RESID 35 (I): N 119.653 119.653 120.072 -0.419 RESID 35 (I): HA 4.371 4.371 3.870 0.501 RESID 35 (I): C 173.592 173.592 176.369 -2.777 RESID 35 (I): CA 59.410 59.410 61.939 -2.529 RESID 35 (I): CB 41.757 41.757 38.280 3.477 RESID 35 (I): H 7.455 7.455 8.184 -0.729 RESID 36 (A): N 126.668 126.668 130.327 -3.659 RESID 36 (A): HA 4.268 4.268 4.292 -0.024 RESID 36 (A): C 178.784 178.784 177.593 1.191 RESID 36 (A): CA 52.182 52.182 52.461 -0.279 RESID 36 (A): CB 19.265 19.265 19.855 -0.590 RESID 36 (A): H 8.238 8.238 8.435 -0.197 RESID 37 (R): N 123.068 123.068 122.090 0.978 RESID 37 (R): HA 3.816 3.816 4.074 -0.258 RESID 37 (R): CA 59.838 59.838 58.648 1.190 RESID 37 (R): CB 29.932 29.932 30.302 -0.370 RESID 37 (R): H 8.820 8.820 8.684 0.136 RESID 38 (S): N 112.348 112.348 115.572 -3.224 RESID 38 (S): HA 4.178 4.178 4.362 -0.184 RESID 38 (S): C 178.315 178.315 176.031 2.284 RESID 38 (S): CA 60.772 60.772 61.301 -0.529 RESID 38 (S): CB 62.061 62.061 62.284 -0.223 RESID 38 (S): H 8.517 8.517 8.520 -0.003 RESID 39 (T): N 117.311 117.311 115.696 1.615 RESID 39 (T): HA 4.025 4.025 4.101 -0.076 RESID 39 (T): C 175.203 175.203 176.117 -0.914 RESID 39 (T): CA 64.904 64.904 64.680 0.224 RESID 39 (T): CB 68.726 68.726 68.290 0.436 RESID 39 (T): H 7.231 7.231 7.676 -0.445 RESID 40 (L): N 118.713 118.713 121.035 -2.322 RESID 40 (L): HA 4.031 4.031 4.047 -0.016 RESID 40 (L): C 177.743 177.743 177.998 -0.255 RESID 40 (L): CA 56.063 56.063 57.529 -1.466 RESID 40 (L): CB 42.294 42.294 41.084 1.210 RESID 40 (L): H 7.552 7.552 7.417 0.135 RESID 41 (D): N 119.468 119.468 119.852 -0.384 RESID 41 (D): HA 4.497 4.497 4.435 0.062 RESID 41 (D): C 177.111 177.111 177.351 -0.240 RESID 41 (D): CA 56.594 56.594 56.996 -0.402 RESID 41 (D): CB 39.954 39.954 41.652 -1.698 RESID 41 (D): H 8.153 8.153 7.875 0.278 RESID 42 (V): N 111.960 111.960 111.425 0.535 RESID 42 (V): HA 4.328 4.328 4.728 -0.400 RESID 42 (V): C 175.994 175.994 175.989 0.005 RESID 42 (V): CA 60.742 60.742 60.922 -0.180 RESID 42 (V): CB 32.741 32.741 31.811 0.931 RESID 42 (V): H 7.293 7.293 7.594 -0.301 RESID 43 (A): N 124.575 124.575 124.800 -0.225 RESID 43 (A): HA 4.326 4.326 3.925 0.401 RESID 43 (A): C 177.972 177.972 178.829 -0.857 RESID 43 (A): CA 53.078 53.078 55.702 -2.624 RESID 43 (A): CB 19.451 19.451 18.183 1.268 RESID 43 (A): H 7.626 7.626 7.969 -0.343 RESID 44 (D): N 119.810 119.810 117.364 2.446 RESID 44 (D): HA 4.060 4.060 4.298 -0.238 RESID 44 (D): C 179.346 179.346 177.791 1.555 RESID 44 (D): CA 58.324 58.324 56.760 1.564 RESID 44 (D): CB 31.932 31.932 39.906 -7.974 RESID 44 (D): H 8.002 8.002 8.816 -0.814 RESID 45 (R): N 123.564 123.564 119.427 4.137 RESID 45 (R): HA 3.769 3.769 4.332 -0.563 RESID 45 (R): C 177.492 177.492 178.286 -0.794 RESID 45 (R): CA 60.809 60.809 58.282 2.527 RESID 45 (R): CB 33.014 33.014 30.680 2.334 RESID 45 (R): H 8.611 8.611 7.582 1.029 RESID 46 (T): N 118.315 118.315 113.433 4.882 RESID 46 (T): HA 4.051 4.051 4.320 -0.269 RESID 46 (T): C 179.947 179.947 175.568 4.379 RESID 46 (T): CA 59.605 59.605 65.354 -5.749 RESID 46 (T): CB 32.375 32.375 69.393 -37.018 RESID 46 (T): H 8.182 8.182 7.597 0.585 RESID 47 (E): N 118.691 118.691 121.877 -3.186 RESID 47 (E): HA 4.022 4.022 4.157 -0.135 RESID 47 (E): C 179.758 179.758 179.082 0.676 RESID 47 (E): CB 29.199 29.199 29.572 -0.373 RESID 47 (E): H 8.117 8.117 7.849 0.268 RESID 48 (L): N 120.020 120.020 120.045 -0.025 RESID 48 (L): HA 3.759 3.759 3.966 -0.207 RESID 48 (L): C 177.474 177.474 179.193 -1.719 RESID 48 (L): CA 58.574 58.574 57.995 0.579 RESID 48 (L): CB 41.602 41.602 41.558 0.044 RESID 48 (L): H 8.355 8.355 8.537 -0.182 RESID 49 (A): N 120.164 120.164 121.720 -1.556 RESID 49 (A): HA 3.689 3.689 3.844 -0.155 RESID 49 (A): C 178.552 178.552 179.485 -0.933 RESID 49 (A): CA 56.129 56.129 55.276 0.853 RESID 49 (A): CB 17.636 17.636 17.913 -0.277 RESID 49 (A): H 8.224 8.224 8.121 0.103 RESID 50 (D): N 115.824 115.824 117.764 -1.940 RESID 50 (D): HA 4.418 4.418 4.375 0.043 RESID 50 (D): C 179.108 179.108 178.502 0.606 RESID 50 (D): CA 57.921 57.921 57.600 0.321 RESID 50 (D): CB 39.763 39.763 40.840 -1.077 RESID 50 (D): H 8.041 8.041 7.712 0.329 RESID 51 (H): N 117.866 117.866 120.499 -2.633 RESID 51 (H): HA 4.465 4.465 4.226 0.239 RESID 51 (H): CA 58.490 58.490 59.529 -1.039 RESID 51 (H): CB 28.065 28.065 30.594 -2.529 RESID 51 (H): H 8.541 8.541 7.931 0.610 RESID 52 (L): N 120.279 120.279 117.746 2.533 RESID 52 (L): HA 3.626 3.626 4.125 -0.499 RESID 52 (L): C 178.488 178.488 178.841 -0.353 RESID 52 (L): CA 58.380 58.380 57.953 0.427 RESID 52 (L): CB 39.431 39.431 41.240 -1.809 RESID 52 (L): H 8.529 8.529 8.198 0.331 RESID 53 (I): N 119.478 119.478 117.840 1.638 RESID 53 (I): HA 3.439 3.439 4.027 -0.588 RESID 53 (I): C 178.798 178.798 178.020 0.778 RESID 53 (I): CA 64.985 64.985 61.952 3.033 RESID 53 (I): CB 37.653 37.653 36.647 1.006 RESID 53 (I): H 8.069 8.069 7.531 0.538 RESID 54 (Q): N 119.904 119.904 116.260 3.644 RESID 54 (Q): HA 4.020 4.020 4.060 -0.040 RESID 54 (Q): C 177.668 177.668 177.670 -0.002 RESID 54 (Q): CA 58.660 58.660 57.144 1.516 RESID 54 (Q): CB 28.489 28.489 28.009 0.480 RESID 54 (Q): H 8.382 8.382 7.596 0.786 RESID 55 (S): N 110.647 110.647 114.987 -4.340 RESID 55 (S): HA 4.353 4.353 4.163 0.190 RESID 55 (S): C 175.910 175.910 175.187 0.723 RESID 55 (S): CA 61.019 61.019 60.590 0.429 RESID 55 (S): CB 63.997 63.997 63.421 0.576 RESID 55 (S): H 7.623 7.623 7.471 0.152 RESID 56 (A): N 118.590 118.590 119.008 -0.418 RESID 56 (A): HA 4.725 4.725 4.521 0.204 RESID 56 (A): C 178.537 178.537 176.487 2.050 RESID 56 (A): CA 52.712 52.712 52.508 0.204 RESID 56 (A): CB 21.762 21.762 20.740 1.022 RESID 56 (A): H 7.908 7.908 7.460 0.448 RESID 57 (G): N 109.060 109.060 105.328 3.732 RESID 57 (G): C 174.410 174.410 173.782 0.628 RESID 57 (G): CA 44.231 44.231 44.669 -0.438 RESID 57 (G): H 7.996 7.996 7.353 0.643 RESID 58 (A): N 123.460 123.460 122.941 0.519 RESID 58 (A): HA 4.006 4.006 4.084 -0.078 RESID 58 (A): C 177.285 177.285 179.306 -2.021 RESID 58 (A): CA 57.081 57.081 55.339 1.742 RESID 58 (A): CB 19.206 19.206 19.132 0.074 RESID 58 (A): H 8.710 8.710 8.485 0.225 RESID 59 (A): N 118.918 118.918 120.631 -1.713 RESID 59 (A): HA 2.947 2.947 4.171 -1.224 RESID 59 (A): C 181.017 181.017 179.832 1.185 RESID 59 (A): CA 55.393 55.393 54.878 0.515 RESID 59 (A): CB 18.030 18.030 17.665 0.365 RESID 59 (A): H 8.272 8.272 8.611 -0.339 RESID 60 (S): N 112.905 112.905 114.792 -1.887 RESID 60 (S): HA 4.130 4.130 4.237 -0.107 RESID 60 (S): C 176.246 176.246 176.392 -0.146 RESID 60 (S): CA 60.601 60.601 60.833 -0.232 RESID 60 (S): CB 62.796 62.796 62.733 0.063 RESID 60 (S): H 8.218 8.218 7.968 0.250 RESID 61 (A): N 121.207 121.207 123.751 -2.544 RESID 61 (A): HA 4.156 4.156 4.152 0.004 RESID 61 (A): C 179.639 179.639 179.588 0.051 RESID 61 (A): CA 55.655 55.655 54.804 0.851 RESID 61 (A): CB 18.550 18.550 18.573 -0.024 RESID 61 (A): H 8.583 8.583 7.774 0.809 RESID 62 (V): N 116.024 116.024 117.163 -1.139 RESID 62 (V): HA 3.673 3.673 3.632 0.041 RESID 62 (V): C 177.567 177.567 177.938 -0.371 RESID 62 (V): CA 67.903 67.903 66.188 1.715 RESID 62 (V): CB 31.553 31.553 31.736 -0.183 RESID 62 (V): H 7.517 7.517 7.682 -0.165 RESID 63 (T): N 117.797 117.797 113.694 4.103 RESID 63 (T): HA 4.318 4.318 4.249 0.069 RESID 63 (T): C 176.800 176.800 175.974 0.826 RESID 63 (T): CA 68.590 68.590 65.500 3.090 RESID 63 (T): CB 67.818 67.818 69.156 -1.338 RESID 63 (T): H 8.007 8.007 7.742 0.265 RESID 64 (K): N 121.300 121.300 121.316 -0.016 RESID 64 (K): HA 3.897 3.897 4.203 -0.306 RESID 64 (K): C 178.721 178.721 178.520 0.201 RESID 64 (K): CA 59.942 59.942 58.673 1.269 RESID 64 (K): CB 34.238 34.238 31.643 2.595 RESID 64 (K): H 8.771 8.771 7.774 0.997 RESID 65 (A): N 121.115 121.115 122.233 -1.118 RESID 65 (A): HA 4.052 4.052 4.262 -0.210 RESID 65 (A): C 178.759 178.759 179.572 -0.813 RESID 65 (A): CA 56.050 56.050 55.045 1.005 RESID 65 (A): CB 18.244 18.244 18.229 0.015 RESID 65 (A): H 8.598 8.598 8.088 0.510 RESID 66 (I): N 118.735 118.735 117.433 1.302 RESID 66 (I): HA 3.649 3.649 3.853 -0.204 RESID 66 (I): C 177.252 177.252 177.905 -0.653 RESID 66 (I): CA 67.959 67.959 63.549 4.410 RESID 66 (I): CB 38.049 38.049 36.900 1.149 RESID 66 (I): H 8.657 8.657 7.609 1.048 RESID 67 (N): N 117.463 117.463 118.952 -1.489 RESID 67 (N): HA 4.407 4.407 4.828 -0.421 RESID 67 (N): C 178.095 178.095 178.129 -0.034 RESID 67 (N): CA 56.569 56.569 56.433 0.136 RESID 67 (N): CB 38.381 38.381 38.633 -0.252 RESID 67 (N): H 7.525 7.525 7.805 -0.280 RESID 68 (I): N 120.886 120.886 120.241 0.645 RESID 68 (I): HA 3.246 3.246 3.757 -0.511 RESID 68 (I): C 177.540 177.540 177.656 -0.116 RESID 68 (I): CA 66.216 66.216 65.156 1.060 RESID 68 (I): CB 37.416 37.416 38.286 -0.870 RESID 68 (I): H 8.170 8.170 7.585 0.585 RESID 69 (F): N 117.836 117.836 119.568 -1.732 RESID 69 (F): HA 4.398 4.398 4.264 0.134 RESID 69 (F): C 178.279 178.279 177.072 1.207 RESID 69 (F): CA 62.837 62.837 61.069 1.768 RESID 69 (F): CB 37.994 37.994 39.487 -1.493 RESID 69 (F): H 8.963 8.963 8.515 0.448 RESID 70 (Q): N 118.145 118.145 118.234 -0.089 RESID 70 (Q): HA 4.142 4.142 3.933 0.209 RESID 70 (Q): C 180.057 180.057 177.786 2.271 RESID 70 (Q): CA 59.786 59.786 58.321 1.466 RESID 70 (Q): CB 27.673 27.673 28.567 -0.894 RESID 70 (Q): H 8.480 8.480 8.187 0.293 RESID 71 (K): N 123.368 123.368 118.207 5.161 RESID 71 (K): HA 3.925 3.925 4.081 -0.156 RESID 71 (K): C 178.755 178.755 177.898 0.857 RESID 71 (K): CA 59.502 59.502 58.534 0.968 RESID 71 (K): CB 32.028 32.028 32.262 -0.234 RESID 71 (K): H 8.099 8.099 7.487 0.612 RESID 72 (L): N 117.830 117.830 117.513 0.317 RESID 72 (L): HA 3.992 3.992 4.203 -0.211 RESID 72 (L): C 175.462 175.462 177.063 -1.601 RESID 72 (L): CA 55.069 55.069 56.136 -1.067 RESID 72 (L): CB 42.155 42.155 42.547 -0.392 RESID 72 (L): H 7.866 7.866 7.652 0.214 RESID 73 (N): N 113.996 113.996 113.616 0.380 RESID 73 (N): HA 4.339 4.339 4.469 -0.130 RESID 73 (N): C 175.753 175.753 174.988 0.765 RESID 73 (N): CA 54.474 54.474 53.437 1.037 RESID 73 (N): CB 37.479 37.479 40.233 -2.753 RESID 73 (N): H 8.026 8.026 7.380 0.646 RESID 74 (Y): N 122.244 122.244 120.117 2.127 RESID 74 (Y): HA 5.277 5.277 4.904 0.373 RESID 74 (Y): C 177.548 177.548 175.310 2.238 RESID 74 (Y): CA 54.059 54.059 56.657 -2.598 RESID 74 (Y): CB 35.376 35.376 38.408 -3.032 RESID 74 (Y): H 8.613 8.613 7.215 1.398 RESID 75 (M): N 117.619 117.619 120.653 -3.034 RESID 75 (M): HA 4.275 4.275 4.043 0.232 RESID 75 (M): C 178.716 178.716 175.993 2.723 RESID 75 (M): CA 57.231 57.231 59.307 -2.076 RESID 75 (M): CB 30.304 30.304 32.118 -1.815 RESID 75 (M): H 7.722 7.722 8.045 -0.323 RESID 76 (H): N 117.559 117.559 119.800 -2.241 RESID 76 (H): HA 4.467 4.467 4.468 -0.001 RESID 76 (H): CA 58.997 58.997 59.195 -0.198 RESID 76 (H): CB 27.437 27.437 30.178 -2.741 RESID 76 (H): H 8.865 8.865 8.206 0.659 RESID 77 (I): N 119.750 119.750 120.092 -0.342 RESID 77 (I): HA 3.584 3.584 3.571 0.013 RESID 77 (I): C 177.168 177.168 178.154 -0.986 RESID 77 (I): CA 64.204 64.204 63.964 0.240 RESID 77 (I): CB 37.800 37.800 37.772 0.028 RESID 77 (I): H 7.356 7.356 7.511 -0.155 RESID 78 (A): N 120.662 120.662 121.733 -1.071 RESID 78 (A): HA 3.930 3.930 3.861 0.069 RESID 78 (A): C 178.936 178.936 178.398 0.538 RESID 78 (A): CA 56.421 56.421 55.510 0.911 RESID 78 (A): CB 18.987 18.987 17.971 1.016 RESID 78 (A): H 8.054 8.054 8.308 -0.254 RESID 79 (N): N 114.176 114.176 117.061 -2.885 RESID 79 (N): HA 4.444 4.444 4.632 -0.188 RESID 79 (N): C 177.625 177.625 177.170 0.455 RESID 79 (N): CA 56.051 56.051 55.830 0.221 RESID 79 (N): CB 38.224 38.224 38.399 -0.175 RESID 79 (N): H 8.531 8.531 7.951 0.580 RESID 80 (A): N 123.670 123.670 121.934 1.736 RESID 80 (A): HA 4.128 4.128 4.143 -0.015 RESID 80 (A): C 180.727 180.727 179.545 1.182 RESID 80 (A): CA 55.162 55.162 54.658 0.504 RESID 80 (A): CB 18.262 18.262 18.443 -0.181 RESID 80 (A): H 7.822 7.822 7.695 0.127 RESID 81 (L): N 120.065 120.065 119.019 1.046 RESID 81 (L): HA 3.992 3.992 4.054 -0.062 RESID 81 (L): C 177.550 177.550 179.454 -1.904 RESID 81 (L): CA 57.873 57.873 57.237 0.636 RESID 81 (L): CB 42.339 42.339 41.080 1.259 RESID 81 (L): H 8.526 8.526 7.451 1.075 RESID 82 (E): N 119.844 119.844 118.496 1.348 RESID 82 (E): HA 3.995 3.995 3.959 0.036 RESID 82 (E): C 178.510 178.510 178.963 -0.453 RESID 82 (E): CA 59.671 59.671 59.212 0.460 RESID 82 (E): CB 28.804 28.804 28.847 -0.043 RESID 82 (E): H 8.429 8.429 8.542 -0.113 RESID 83 (E): N 118.585 118.585 119.979 -1.394 RESID 83 (E): HA 4.054 4.054 4.116 -0.062 RESID 83 (E): C 179.516 179.516 178.622 0.894 RESID 83 (E): CA 59.904 59.904 58.438 1.466 RESID 83 (E): CB 28.959 28.959 28.837 0.122 RESID 83 (E): H 8.138 8.138 8.026 0.112 RESID 84 (K): N 119.135 119.135 119.660 -0.525 RESID 84 (K): HA 4.120 4.120 4.026 0.094 RESID 84 (K): CA 59.708 59.708 58.986 0.722 RESID 84 (K): H 8.690 8.690 7.932 0.758 RESID 85 (K): N 118.012 118.012 119.166 -1.154 RESID 85 (K): HA 4.457 4.457 4.087 0.370 RESID 85 (K): H 8.109 8.109 7.611 0.498 RESID 86 (K): N 119.839 119.839 116.522 3.317 RESID 86 (K): HA 3.918 3.918 4.150 -0.232 RESID 86 (K): CA 63.298 63.298 59.053 4.245 RESID 86 (K): H 8.577 8.577 7.683 0.894 RESID 87 (E): N 119.674 119.674 119.505 0.169 RESID 87 (E): HA 3.991 3.991 4.106 -0.115 RESID 87 (E): CA 59.239 59.239 58.023 1.216 RESID 87 (E): CB 29.112 29.112 29.770 -0.658 RESID 87 (E): H 8.402 8.402 7.788 0.614 RESID 88 (A): N 121.869 121.869 122.244 -0.375 RESID 88 (A): HA 4.082 4.082 3.821 0.261 RESID 88 (A): C 179.999 179.999 179.322 0.677 RESID 88 (A): CA 54.938 54.938 54.685 0.253 RESID 88 (A): CB 18.417 18.417 17.669 0.748 RESID 88 (A): H 8.043 8.043 7.511 0.532 RESID 89 (E): N 115.931 115.931 118.055 -2.124 RESID 89 (E): HA 4.004 4.004 3.856 0.148 RESID 89 (E): C 178.454 178.454 179.585 -1.131 RESID 89 (E): CA 58.394 58.394 59.375 -0.981 RESID 89 (E): CB 29.144 29.144 29.281 -0.137 RESID 89 (E): H 8.058 8.058 7.916 0.142 RESID 90 (R): N 119.607 119.607 116.797 2.810 RESID 90 (R): HA 4.183 4.183 4.156 0.027 RESID 90 (R): C 177.870 177.870 177.468 0.402 RESID 90 (R): CA 58.265 58.265 58.146 0.119 RESID 90 (R): CB 30.249 30.249 29.806 0.443 RESID 90 (R): H 7.791 7.791 7.776 0.015 RESID 91 (K): N 118.638 118.638 118.064 0.574 RESID 91 (K): HA 4.197 4.197 4.154 0.043 RESID 91 (K): C 177.087 177.087 177.274 -0.187 RESID 91 (K): CA 57.606 57.606 58.263 -0.657 RESID 91 (K): CB 32.620 32.620 32.552 0.068 RESID 91 (K): H 7.709 7.709 7.231 0.478 RESID 92 (L): N 119.640 119.640 117.622 2.018 RESID 92 (L): HA 4.329 4.329 4.283 0.046 RESID 92 (L): C 177.464 177.464 178.100 -0.636 RESID 92 (L): CA 55.618 55.618 55.329 0.289 RESID 92 (L): CB 42.355 42.355 42.279 0.076 RESID 92 (L): H 7.766 7.766 7.570 0.196 RESID 93 (M): N 119.121 119.121 119.008 0.113 RESID 93 (M): HA 4.570 4.570 4.349 0.221 RESID 93 (M): C 176.224 176.224 176.485 -0.261 RESID 93 (M): CA 55.648 55.648 57.085 -1.437 RESID 93 (M): CB 32.978 32.978 33.280 -0.302 RESID 93 (M): H 7.973 7.973 7.515 0.458 RESID 94 (T): N 114.125 114.125 112.769 1.356 RESID 94 (T): HA 4.375 4.375 4.542 -0.167 RESID 94 (T): C 173.550 173.550 172.981 0.569 RESID 94 (T): CA 61.682 61.682 60.995 0.687 RESID 94 (T): CB 70.027 70.027 70.935 -0.908 RESID 94 (T): H 8.025 8.025 7.648 0.377 N HA C CA CB H RESID 3 (S): -1.651 0.014 -0.227 0.393 0.421 -0.201 RESID 4 (E): 1.374 -0.103 ----- 0.789 -1.009 -0.404 RESID 5 (Y): -1.209 0.244 ----- -0.129 -0.466 0.633 RESID 6 (R): 2.800 -0.037 -0.711 1.627 0.683 0.313 RESID 7 (E): -5.283 0.026 -0.211 0.144 -0.843 0.476 RESID 8 (M): -0.865 0.212 -0.307 -0.037 -0.506 -0.021 RESID 9 (L): 0.756 0.088 -1.288 1.091 0.601 0.511 RESID 10 (L): 0.210 0.181 -2.456 1.185 1.833 0.699 RESID 11 (L): -3.769 -0.026 0.738 0.400 -0.254 1.197 RESID 12 (T): 1.213 0.081 -1.104 0.934 0.295 -0.235 RESID 13 (G): 15.654 ----- -2.659 1.371 ----- -0.720 RESID 14 (L): -1.073 -0.198 0.107 0.116 0.517 0.891 RESID 15 (D): -0.638 -0.137 -0.672 -0.946 -2.772 1.079 RESID 16 (H): -0.962 0.077 ----- -0.676 -2.396 -0.029 RESID 17 (I): -6.633 0.284 0.867 -0.045 0.560 -0.638 RESID 18 (T): -0.915 -0.174 -0.902 0.188 1.206 0.433 RESID 19 (E): -3.990 0.118 ----- -0.513 -0.401 -0.099 RESID 20 (E): ----- -0.016 0.782 0.554 0.155 ----- RESID 21 (E): 0.949 0.082 0.151 0.458 0.932 0.097 RESID 22 (L): 2.412 0.059 -0.174 -0.877 0.269 1.308 RESID 23 (K): 1.596 -0.124 0.367 1.075 0.695 -0.500 RESID 24 (R): -0.362 0.044 -0.894 -0.077 -0.416 -0.105 RESID 25 (F): -1.155 -0.534 0.170 1.150 0.322 0.673 RESID 26 (K): -1.322 -0.119 -2.001 1.883 1.069 0.846 RESID 27 (Y): -2.082 -0.104 1.116 0.279 -0.969 -0.626 RESID 28 (F): -1.212 0.101 2.614 0.514 0.393 0.250 RESID 29 (A): 3.057 -0.272 0.328 1.617 -2.107 0.962 RESID 30 (L): -2.361 -0.929 1.435 5.056 2.341 -0.271 RESID 31 (T): 11.330 0.231 1.061 -0.464 -0.140 -0.841 RESID 32 (E): 0.188 0.035 -1.026 0.039 1.980 -0.425 RESID 33 (F): -2.499 -0.012 ----- -1.931 1.581 0.777 RESID 34 (Q): ----- 0.317 -0.848 -0.147 0.235 -0.307 RESID 35 (I): -0.419 0.501 -2.777 -2.529 3.477 -0.729 RESID 36 (A): -3.659 -0.024 1.191 -0.279 -0.590 -0.197 RESID 37 (R): 0.978 -0.258 ----- 1.190 -0.370 0.136 RESID 38 (S): -3.224 -0.184 2.284 -0.529 -0.223 -0.003 RESID 39 (T): 1.615 -0.076 -0.914 0.224 0.436 -0.445 RESID 40 (L): -2.322 -0.016 -0.255 -1.466 1.210 0.135 RESID 41 (D): -0.384 0.062 -0.240 -0.402 -1.698 0.278 RESID 42 (V): 0.535 -0.400 0.005 -0.180 0.931 -0.301 RESID 43 (A): -0.225 0.401 -0.857 -2.624 1.268 -0.343 RESID 44 (D): 2.446 -0.238 1.555 1.564 -7.974 -0.814 RESID 45 (R): 4.137 -0.563 -0.794 2.527 2.334 1.029 RESID 46 (T): 4.882 -0.269 4.379 -5.749 -37.018 0.585 RESID 47 (E): -3.186 -0.135 0.676 ----- -0.373 0.268 RESID 48 (L): -0.025 -0.207 -1.719 0.579 0.044 -0.182 RESID 49 (A): -1.556 -0.155 -0.933 0.853 -0.277 0.103 RESID 50 (D): -1.940 0.043 0.606 0.321 -1.077 0.329 RESID 51 (H): -2.633 0.239 ----- -1.039 -2.529 0.610 RESID 52 (L): 2.533 -0.499 -0.353 0.427 -1.809 0.331 RESID 53 (I): 1.638 -0.588 0.778 3.033 1.006 0.538 RESID 54 (Q): 3.644 -0.040 -0.002 1.516 0.480 0.786 RESID 55 (S): -4.340 0.190 0.723 0.429 0.576 0.152 RESID 56 (A): -0.418 0.204 2.050 0.204 1.022 0.448 RESID 57 (G): 3.732 ----- 0.628 -0.438 ----- 0.643 RESID 58 (A): 0.519 -0.078 -2.021 1.742 0.074 0.225 RESID 59 (A): -1.713 -1.224 1.185 0.515 0.365 -0.339 RESID 60 (S): -1.887 -0.107 -0.146 -0.232 0.063 0.250 RESID 61 (A): -2.544 0.004 0.051 0.851 -0.024 0.809 RESID 62 (V): -1.139 0.041 -0.371 1.715 -0.183 -0.165 RESID 63 (T): 4.103 0.069 0.826 3.090 -1.338 0.265 RESID 64 (K): -0.016 -0.306 0.201 1.269 2.595 0.997 RESID 65 (A): -1.118 -0.210 -0.813 1.005 0.015 0.510 RESID 66 (I): 1.302 -0.204 -0.653 4.410 1.149 1.048 RESID 67 (N): -1.489 -0.421 -0.034 0.136 -0.252 -0.280 RESID 68 (I): 0.645 -0.511 -0.116 1.060 -0.870 0.585 RESID 69 (F): -1.732 0.134 1.207 1.768 -1.493 0.448 RESID 70 (Q): -0.089 0.209 2.271 1.466 -0.894 0.293 RESID 71 (K): 5.161 -0.156 0.857 0.968 -0.234 0.612 RESID 72 (L): 0.317 -0.211 -1.601 -1.067 -0.392 0.214 RESID 73 (N): 0.380 -0.130 0.765 1.037 -2.753 0.646 RESID 74 (Y): 2.127 0.373 2.238 -2.598 -3.032 1.398 RESID 75 (M): -3.034 0.232 2.723 -2.076 -1.815 -0.323 RESID 76 (H): -2.241 -0.001 ----- -0.198 -2.741 0.659 RESID 77 (I): -0.342 0.013 -0.986 0.240 0.028 -0.155 RESID 78 (A): -1.071 0.069 0.538 0.911 1.016 -0.254 RESID 79 (N): -2.885 -0.188 0.455 0.221 -0.175 0.580 RESID 80 (A): 1.736 -0.015 1.182 0.504 -0.181 0.127 RESID 81 (L): 1.046 -0.062 -1.904 0.636 1.259 1.075 RESID 82 (E): 1.348 0.036 -0.453 0.460 -0.043 -0.113 RESID 83 (E): -1.394 -0.062 0.894 1.466 0.122 0.112 RESID 84 (K): -0.525 0.094 ----- 0.722 ----- 0.758 RESID 85 (K): -1.154 0.370 ----- ----- ----- 0.498 RESID 86 (K): 3.317 -0.232 ----- 4.245 ----- 0.894 RESID 87 (E): 0.169 -0.115 ----- 1.216 -0.658 0.614 RESID 88 (A): -0.375 0.261 0.677 0.253 0.748 0.532 RESID 89 (E): -2.124 0.148 -1.131 -0.981 -0.137 0.142 RESID 90 (R): 2.810 0.027 0.402 0.119 0.443 0.015 RESID 91 (K): 0.574 0.043 -0.187 -0.657 0.068 0.478 RESID 92 (L): 2.018 0.046 -0.636 0.289 0.076 0.196 RESID 93 (M): 0.113 0.221 -0.261 -1.437 -0.302 0.458 RESID 94 (T): 1.356 -0.167 0.569 0.687 -0.908 0.377 DATA CS_STAT_INFO N RMS: 3.039 ppm Count: 91 Average Difference: -0.045 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 95 Average Difference: 0.046 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 81 Average Difference: -0.081 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 91 Average Difference: -0.412 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 4.213 ppm Count: 88 Average Difference: 0.550 +/- 4.201 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 92 Average Difference: -0.247 +/- 0.518 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 119.768 119.768 121.047 -1.279 RESID 2 (E): HA 4.020 4.020 4.087 -0.067 RESID 2 (E): C 178.535 178.535 177.675 0.860 RESID 2 (E): CA 60.749 60.749 59.391 1.358 RESID 2 (E): CB 29.107 29.107 29.255 -0.148 RESID 2 (E): H 8.426 8.426 8.817 -0.391 RESID 3 (S): N 113.553 113.553 115.356 -1.803 RESID 3 (S): HA 4.235 4.235 4.189 0.046 RESID 3 (S): C 176.578 176.578 176.645 -0.067 RESID 3 (S): CA 61.448 61.448 61.296 0.152 RESID 3 (S): CB 62.746 62.746 62.267 0.479 RESID 3 (S): H 8.151 8.151 8.520 -0.369 RESID 4 (E): N 122.599 122.599 122.346 0.253 RESID 4 (E): HA 4.077 4.077 4.116 -0.039 RESID 4 (E): CA 59.416 59.416 58.563 0.853 RESID 4 (E): CB 28.261 28.261 29.587 -1.326 RESID 4 (E): H 8.051 8.051 7.575 0.476 RESID 5 (Y): N 119.991 119.991 120.824 -0.833 RESID 5 (Y): HA 4.472 4.472 4.312 0.160 RESID 5 (Y): CA 60.913 60.913 60.998 -0.085 RESID 5 (Y): CB 37.953 37.953 38.610 -0.657 RESID 5 (Y): H 8.339 8.339 7.603 0.736 RESID 6 (R): N 120.010 120.010 117.599 2.411 RESID 6 (R): HA 3.759 3.759 3.903 -0.144 RESID 6 (R): C 177.365 177.365 178.089 -0.724 RESID 6 (R): CA 60.661 60.661 58.939 1.722 RESID 6 (R): CB 30.338 30.338 29.733 0.605 RESID 6 (R): H 8.202 8.202 8.288 -0.086 RESID 7 (E): N 116.287 116.287 121.443 -5.156 RESID 7 (E): HA 4.050 4.050 4.066 -0.016 RESID 7 (E): C 178.544 178.544 178.534 0.010 RESID 7 (E): CA 59.414 59.414 59.269 0.145 RESID 7 (E): CB 29.023 29.023 29.942 -0.919 RESID 7 (E): H 8.165 8.165 7.847 0.318 RESID 8 (M): N 116.181 116.181 117.067 -0.886 RESID 8 (M): HA 4.411 4.411 4.204 0.207 RESID 8 (M): C 177.616 177.616 178.173 -0.557 RESID 8 (M): CA 59.067 59.067 58.916 0.151 RESID 8 (M): CB 32.089 32.089 32.508 -0.419 RESID 8 (M): H 8.168 8.168 7.729 0.439 RESID 9 (L): N 122.056 122.056 120.193 1.863 RESID 9 (L): HA 3.981 3.981 3.952 0.029 RESID 9 (L): C 177.211 177.211 177.801 -0.590 RESID 9 (L): CA 58.501 58.501 57.164 1.337 RESID 9 (L): CB 42.298 42.298 41.716 0.582 RESID 9 (L): H 7.883 7.883 7.263 0.620 RESID 10 (L): N 117.952 117.952 116.993 0.959 RESID 10 (L): HA 3.954 3.954 3.871 0.083 RESID 10 (L): C 176.132 176.132 178.972 -2.840 RESID 10 (L): CA 58.392 58.392 57.104 1.288 RESID 10 (L): CB 43.732 43.732 42.105 1.627 RESID 10 (L): H 8.011 8.011 7.173 0.838 RESID 11 (L): N 116.301 116.301 118.236 -1.935 RESID 11 (L): HA 4.150 4.150 4.083 0.067 RESID 11 (L): C 179.384 179.384 178.940 0.444 RESID 11 (L): CA 57.940 57.940 57.679 0.261 RESID 11 (L): CB 41.667 41.667 40.601 1.066 RESID 11 (L): H 8.916 8.916 7.877 1.039 RESID 12 (T): N 112.429 112.429 116.082 -3.653 RESID 12 (T): HA 4.148 4.148 3.882 0.266 RESID 12 (T): C 174.055 174.055 175.984 -1.929 RESID 12 (T): CA 65.127 65.127 66.248 -1.121 RESID 12 (T): CB 68.421 68.421 68.408 0.013 RESID 12 (T): H 7.753 7.753 7.807 -0.054 RESID 13 (G): N 124.320 124.320 108.226 16.094 RESID 13 (G): C 173.259 173.259 175.462 -2.203 RESID 13 (G): CA 46.434 46.434 45.915 0.519 RESID 13 (G): H 7.019 7.019 7.899 -0.880 RESID 14 (L): N 121.922 121.922 121.746 0.176 RESID 14 (L): HA 3.916 3.916 4.097 -0.181 RESID 14 (L): C 178.842 178.842 179.129 -0.287 RESID 14 (L): CA 58.050 58.050 57.835 0.215 RESID 14 (L): CB 41.826 41.826 41.171 0.655 RESID 14 (L): H 8.941 8.941 7.586 1.355 RESID 15 (D): N 115.417 115.417 115.351 0.066 RESID 15 (D): HA 4.499 4.499 4.610 -0.111 RESID 15 (D): C 175.905 175.905 176.549 -0.644 RESID 15 (D): CA 54.805 54.805 56.069 -1.264 RESID 15 (D): CB 37.826 37.826 40.583 -2.757 RESID 15 (D): H 9.012 9.012 7.990 1.022 RESID 16 (H): N 114.840 114.840 116.691 -1.851 RESID 16 (H): HA 4.734 4.734 4.699 0.035 RESID 16 (H): CA 55.572 55.572 56.325 -0.753 RESID 16 (H): CB 29.222 29.222 31.608 -2.386 RESID 16 (H): H 7.807 7.807 7.682 0.125 RESID 17 (I): N 111.347 111.347 115.901 -4.554 RESID 17 (I): HA 4.961 4.961 4.531 0.430 RESID 17 (I): C 176.154 176.154 175.670 0.484 RESID 17 (I): CA 59.512 59.512 60.255 -0.743 RESID 17 (I): CB 39.674 39.674 39.714 -0.040 RESID 17 (I): H 7.041 7.041 7.958 -0.917 RESID 18 (T): N 114.804 114.804 116.311 -1.507 RESID 18 (T): HA 4.384 4.384 4.618 -0.234 RESID 18 (T): C 174.991 174.991 176.078 -1.087 RESID 18 (T): CA 61.063 61.063 61.380 -0.317 RESID 18 (T): CB 71.227 71.227 70.323 0.904 RESID 18 (T): H 8.672 8.672 8.323 0.349 RESID 19 (E): N 119.385 119.385 124.604 -5.219 RESID 19 (E): HA 4.032 4.032 3.932 0.100 RESID 19 (E): CA 59.872 59.872 59.852 0.020 RESID 19 (E): CB 28.951 28.951 28.761 0.191 RESID 19 (E): H 8.886 8.886 8.920 -0.034 RESID 20 (E): HA 4.090 4.090 4.061 0.029 RESID 20 (E): C 179.664 179.664 178.951 0.713 RESID 20 (E): CA 59.595 59.595 59.024 0.571 RESID 20 (E): CB 29.043 29.043 28.817 0.226 RESID 21 (E): N 120.346 120.346 119.344 1.002 RESID 21 (E): HA 4.270 4.270 4.207 0.063 RESID 21 (E): C 179.079 179.079 179.006 0.073 RESID 21 (E): CA 58.518 58.518 58.141 0.377 RESID 21 (E): CB 29.885 29.885 29.462 0.423 RESID 21 (E): H 7.611 7.611 7.626 -0.015 RESID 22 (L): N 122.508 122.508 121.276 1.232 RESID 22 (L): HA 4.132 4.132 4.189 -0.057 RESID 22 (L): C 178.698 178.698 178.111 0.587 RESID 22 (L): CA 57.861 57.861 58.133 -0.272 RESID 22 (L): CB 41.720 41.720 41.819 -0.099 RESID 22 (L): H 9.016 9.016 7.934 1.082 RESID 23 (K): N 119.162 119.162 118.428 0.734 RESID 23 (K): HA 3.986 3.986 4.041 -0.055 RESID 23 (K): C 179.624 179.624 179.088 0.536 RESID 23 (K): CA 60.691 60.691 59.974 0.717 RESID 23 (K): CB 32.394 32.394 32.164 0.230 RESID 23 (K): H 7.777 7.777 7.666 0.111 RESID 24 (R): N 119.502 119.502 118.883 0.619 RESID 24 (R): HA 4.201 4.201 4.087 0.114 RESID 24 (R): C 178.260 178.260 178.778 -0.518 RESID 24 (R): CA 59.232 59.232 58.794 0.438 RESID 24 (R): CB 29.794 29.794 29.758 0.036 RESID 24 (R): H 7.397 7.397 7.570 -0.173 RESID 25 (F): N 120.567 120.567 122.430 -1.863 RESID 25 (F): HA 3.868 3.868 4.482 -0.614 RESID 25 (F): C 177.302 177.302 177.063 0.239 RESID 25 (F): CA 62.181 62.181 61.292 0.889 RESID 25 (F): CB 39.543 39.543 39.410 0.133 RESID 25 (F): H 8.798 8.798 8.371 0.427 RESID 26 (K): N 117.901 117.901 118.032 -0.131 RESID 26 (K): HA 3.674 3.674 3.743 -0.069 RESID 26 (K): C 177.118 177.118 179.257 -2.139 RESID 26 (K): CA 60.962 60.962 58.657 2.305 RESID 26 (K): CB 33.039 33.039 31.704 1.335 RESID 26 (K): H 8.841 8.841 7.963 0.878 RESID 27 (Y): N 118.480 118.480 120.534 -2.054 RESID 27 (Y): HA 4.156 4.156 4.159 -0.003 RESID 27 (Y): C 178.460 178.460 176.979 1.481 RESID 27 (Y): CA 61.457 61.457 61.379 0.078 RESID 27 (Y): CB 37.747 37.747 38.291 -0.544 RESID 27 (Y): H 7.645 7.645 7.541 0.104 RESID 28 (F): N 117.525 117.525 117.355 0.170 RESID 28 (F): HA 4.246 4.246 4.066 0.180 RESID 28 (F): C 178.827 178.827 176.911 1.916 RESID 28 (F): CA 60.802 60.802 60.624 0.178 RESID 28 (F): CB 40.077 40.077 38.983 1.094 RESID 28 (F): H 7.741 7.741 7.565 0.176 RESID 29 (A): N 123.372 123.372 120.198 3.174 RESID 29 (A): HA 3.973 3.973 4.145 -0.172 RESID 29 (A): C 178.340 178.340 178.096 0.244 RESID 29 (A): CA 55.322 55.322 53.804 1.518 RESID 29 (A): CB 17.204 17.204 19.083 -1.879 RESID 29 (A): H 8.840 8.840 7.760 1.080 RESID 30 (L): N 117.039 117.039 120.085 -3.046 RESID 30 (L): HA 4.039 4.039 4.918 -0.879 RESID 30 (L): C 178.373 178.373 176.897 1.476 RESID 30 (L): CA 58.344 58.344 53.530 4.814 RESID 30 (L): CB 41.927 41.927 39.695 2.232 RESID 30 (L): H 7.443 7.443 7.580 -0.137 RESID 31 (T): N 125.874 125.874 115.189 10.685 RESID 31 (T): HA 4.228 4.228 4.082 0.146 RESID 31 (T): C 176.282 176.282 175.356 0.926 RESID 31 (T): CA 63.328 63.328 63.544 -0.216 RESID 31 (T): CB 69.170 69.170 69.527 -0.357 RESID 31 (T): H 7.014 7.014 7.915 -0.901 RESID 32 (E): N 120.558 120.558 120.081 0.477 RESID 32 (E): HA 4.152 4.152 4.212 -0.060 RESID 32 (E): C 175.968 175.968 176.423 -0.455 RESID 32 (E): CA 57.781 57.781 57.425 0.356 RESID 32 (E): CB 31.061 31.061 29.052 2.009 RESID 32 (E): H 7.808 7.808 8.508 -0.700 RESID 33 (F): N 114.045 114.045 117.752 -3.707 RESID 33 (F): HA 4.470 4.470 4.485 -0.015 RESID 33 (F): CA 57.498 57.498 58.649 -1.151 RESID 33 (F): CB 40.543 40.543 39.237 1.306 RESID 33 (F): H 8.390 8.390 7.563 0.827 RESID 34 (Q): HA 4.270 4.270 3.958 0.312 RESID 34 (Q): C 174.516 174.516 175.146 -0.630 RESID 34 (Q): CA 56.154 56.154 55.742 0.412 RESID 34 (Q): CB 26.321 26.321 26.567 -0.246 RESID 34 (Q): H 7.968 7.968 8.098 -0.130 RESID 35 (I): N 119.653 119.653 119.212 0.441 RESID 35 (I): HA 4.371 4.371 3.786 0.585 RESID 35 (I): C 173.592 173.592 176.018 -2.426 RESID 35 (I): CA 59.410 59.410 62.103 -2.693 RESID 35 (I): CB 41.757 41.757 38.817 2.940 RESID 35 (I): H 7.455 7.455 8.161 -0.706 RESID 36 (A): N 126.668 126.668 129.214 -2.546 RESID 36 (A): HA 4.268 4.268 4.374 -0.106 RESID 36 (A): C 178.784 178.784 177.578 1.206 RESID 36 (A): CA 52.182 52.182 52.000 0.182 RESID 36 (A): CB 19.265 19.265 20.120 -0.855 RESID 36 (A): H 8.238 8.238 8.300 -0.062 RESID 37 (R): N 123.068 123.068 122.470 0.598 RESID 37 (R): HA 3.816 3.816 4.073 -0.257 RESID 37 (R): CA 59.838 59.838 58.788 1.050 RESID 37 (R): CB 29.932 29.932 29.978 -0.046 RESID 37 (R): H 8.820 8.820 8.900 -0.080 RESID 38 (S): N 112.348 112.348 114.230 -1.882 RESID 38 (S): HA 4.178 4.178 4.239 -0.061 RESID 38 (S): C 178.315 178.315 175.932 2.383 RESID 38 (S): CA 60.772 60.772 61.289 -0.517 RESID 38 (S): CB 62.061 62.061 62.227 -0.166 RESID 38 (S): H 8.517 8.517 8.461 0.056 RESID 39 (T): N 117.311 117.311 119.233 -1.922 RESID 39 (T): HA 4.025 4.025 4.106 -0.081 RESID 39 (T): C 175.203 175.203 175.497 -0.294 RESID 39 (T): CA 64.904 64.904 65.293 -0.390 RESID 39 (T): CB 68.726 68.726 68.360 0.366 RESID 39 (T): H 7.231 7.231 8.128 -0.897 RESID 40 (L): N 118.713 118.713 119.858 -1.145 RESID 40 (L): HA 4.031 4.031 4.072 -0.041 RESID 40 (L): C 177.743 177.743 177.660 0.083 RESID 40 (L): CA 56.063 56.063 56.584 -0.521 RESID 40 (L): CB 42.294 42.294 40.997 1.297 RESID 40 (L): H 7.552 7.552 7.600 -0.048 RESID 41 (D): N 119.468 119.468 119.817 -0.349 RESID 41 (D): HA 4.497 4.497 4.480 0.017 RESID 41 (D): C 177.111 177.111 177.629 -0.518 RESID 41 (D): CA 56.594 56.594 56.913 -0.318 RESID 41 (D): CB 39.954 39.954 41.525 -1.571 RESID 41 (D): H 8.153 8.153 7.936 0.217 RESID 42 (V): N 111.960 111.960 112.955 -0.995 RESID 42 (V): HA 4.328 4.328 4.737 -0.409 RESID 42 (V): C 175.994 175.994 176.281 -0.287 RESID 42 (V): CA 60.742 60.742 61.306 -0.564 RESID 42 (V): CB 32.741 32.741 31.906 0.835 RESID 42 (V): H 7.293 7.293 7.578 -0.285 RESID 43 (A): N 124.575 124.575 124.329 0.246 RESID 43 (A): HA 4.326 4.326 3.868 0.458 RESID 43 (A): C 177.972 177.972 178.963 -0.991 RESID 43 (A): CA 53.078 53.078 55.902 -2.824 RESID 43 (A): CB 19.451 19.451 18.185 1.266 RESID 43 (A): H 7.626 7.626 7.915 -0.289 RESID 44 (D): N 119.810 119.810 117.537 2.273 RESID 44 (D): HA 4.060 4.060 4.262 -0.202 RESID 44 (D): C 179.346 179.346 177.819 1.527 RESID 44 (D): CA 58.324 58.324 56.742 1.582 RESID 44 (D): CB 31.932 31.932 40.133 -8.201 RESID 44 (D): H 8.002 8.002 8.760 -0.758 RESID 45 (R): N 123.564 123.564 118.402 5.162 RESID 45 (R): HA 3.769 3.769 4.276 -0.507 RESID 45 (R): C 177.492 177.492 177.814 -0.322 RESID 45 (R): CA 60.809 60.809 57.991 2.818 RESID 45 (R): CB 33.014 33.014 30.248 2.766 RESID 45 (R): H 8.611 8.611 7.552 1.059 RESID 46 (T): N 118.315 118.315 113.612 4.703 RESID 46 (T): HA 4.051 4.051 4.380 -0.329 RESID 46 (T): C 179.947 179.947 175.674 4.273 RESID 46 (T): CA 59.605 59.605 65.008 -5.403 RESID 46 (T): CB 32.375 32.375 69.644 -37.269 RESID 46 (T): H 8.182 8.182 7.565 0.617 RESID 47 (E): N 118.691 118.691 121.403 -2.712 RESID 47 (E): HA 4.022 4.022 4.206 -0.184 RESID 47 (E): C 179.758 179.758 178.864 0.894 RESID 47 (E): CB 29.199 29.199 29.564 -0.365 RESID 47 (E): H 8.117 8.117 7.846 0.271 RESID 48 (L): N 120.020 120.020 121.001 -0.981 RESID 48 (L): HA 3.759 3.759 3.947 -0.188 RESID 48 (L): C 177.474 177.474 178.903 -1.429 RESID 48 (L): CA 58.574 58.574 57.854 0.720 RESID 48 (L): CB 41.602 41.602 41.697 -0.095 RESID 48 (L): H 8.355 8.355 8.467 -0.112 RESID 49 (A): N 120.164 120.164 121.114 -0.950 RESID 49 (A): HA 3.689 3.689 3.933 -0.244 RESID 49 (A): C 178.552 178.552 179.393 -0.841 RESID 49 (A): CA 56.129 56.129 55.088 1.041 RESID 49 (A): CB 17.636 17.636 18.182 -0.546 RESID 49 (A): H 8.224 8.224 7.967 0.257 RESID 50 (D): N 115.824 115.824 117.823 -1.999 RESID 50 (D): HA 4.418 4.418 4.352 0.066 RESID 50 (D): C 179.108 179.108 178.467 0.641 RESID 50 (D): CA 57.921 57.921 58.143 -0.222 RESID 50 (D): CB 39.763 39.763 40.889 -1.126 RESID 50 (D): H 8.041 8.041 7.657 0.384 RESID 51 (H): N 117.866 117.866 119.961 -2.095 RESID 51 (H): HA 4.465 4.465 4.244 0.221 RESID 51 (H): CA 58.490 58.490 59.670 -1.180 RESID 51 (H): CB 28.065 28.065 30.381 -2.316 RESID 51 (H): H 8.541 8.541 8.331 0.210 RESID 52 (L): N 120.279 120.279 118.170 2.109 RESID 52 (L): HA 3.626 3.626 3.960 -0.334 RESID 52 (L): C 178.488 178.488 178.415 0.073 RESID 52 (L): CA 58.380 58.380 57.955 0.426 RESID 52 (L): CB 39.431 39.431 40.802 -1.371 RESID 52 (L): H 8.529 8.529 7.687 0.842 RESID 53 (I): N 119.478 119.478 118.634 0.844 RESID 53 (I): HA 3.439 3.439 3.792 -0.353 RESID 53 (I): C 178.798 178.798 178.624 0.174 RESID 53 (I): CA 64.985 64.985 64.499 0.486 RESID 53 (I): CB 37.653 37.653 37.293 0.360 RESID 53 (I): H 8.069 8.069 7.453 0.616 RESID 54 (Q): N 119.904 119.904 116.506 3.398 RESID 54 (Q): HA 4.020 4.020 4.008 0.012 RESID 54 (Q): C 177.668 177.668 177.299 0.369 RESID 54 (Q): CA 58.660 58.660 57.666 0.994 RESID 54 (Q): CB 28.489 28.489 28.286 0.203 RESID 54 (Q): H 8.382 8.382 7.731 0.651 RESID 55 (S): N 110.647 110.647 114.648 -4.001 RESID 55 (S): HA 4.353 4.353 4.240 0.113 RESID 55 (S): C 175.910 175.910 175.013 0.897 RESID 55 (S): CA 61.019 61.019 60.239 0.780 RESID 55 (S): CB 63.997 63.997 63.367 0.630 RESID 55 (S): H 7.623 7.623 7.606 0.017 RESID 56 (A): N 118.590 118.590 119.548 -0.958 RESID 56 (A): HA 4.725 4.725 4.516 0.209 RESID 56 (A): C 178.537 178.537 176.379 2.158 RESID 56 (A): CA 52.712 52.712 52.333 0.379 RESID 56 (A): CB 21.762 21.762 21.284 0.478 RESID 56 (A): H 7.908 7.908 7.437 0.471 RESID 57 (G): N 109.060 109.060 106.471 2.589 RESID 57 (G): C 174.410 174.410 174.132 0.278 RESID 57 (G): CA 44.231 44.231 45.146 -0.915 RESID 57 (G): H 7.996 7.996 7.364 0.632 RESID 58 (A): N 123.460 123.460 123.261 0.199 RESID 58 (A): HA 4.006 4.006 4.150 -0.144 RESID 58 (A): C 177.285 177.285 179.324 -2.039 RESID 58 (A): CA 57.081 57.081 54.621 2.460 RESID 58 (A): CB 19.206 19.206 18.959 0.247 RESID 58 (A): H 8.710 8.710 8.470 0.240 RESID 59 (A): N 118.918 118.918 120.130 -1.212 RESID 59 (A): HA 2.947 2.947 4.178 -1.231 RESID 59 (A): C 181.017 181.017 179.643 1.374 RESID 59 (A): CA 55.393 55.393 54.718 0.675 RESID 59 (A): CB 18.030 18.030 17.948 0.082 RESID 59 (A): H 8.272 8.272 8.565 -0.293 RESID 60 (S): N 112.905 112.905 114.647 -1.742 RESID 60 (S): HA 4.130 4.130 4.246 -0.116 RESID 60 (S): C 176.246 176.246 176.718 -0.472 RESID 60 (S): CA 60.601 60.601 61.756 -1.155 RESID 60 (S): CB 62.796 62.796 62.783 0.013 RESID 60 (S): H 8.218 8.218 8.371 -0.153 RESID 61 (A): N 121.207 121.207 123.982 -2.775 RESID 61 (A): HA 4.156 4.156 4.115 0.041 RESID 61 (A): C 179.639 179.639 179.269 0.370 RESID 61 (A): CA 55.655 55.655 54.813 0.842 RESID 61 (A): CB 18.550 18.550 18.260 0.290 RESID 61 (A): H 8.583 8.583 7.374 1.209 RESID 62 (V): N 116.024 116.024 117.338 -1.314 RESID 62 (V): HA 3.673 3.673 3.656 0.017 RESID 62 (V): C 177.567 177.567 177.889 -0.322 RESID 62 (V): CA 67.903 67.903 66.830 1.073 RESID 62 (V): CB 31.553 31.553 31.448 0.105 RESID 62 (V): H 7.517 7.517 7.927 -0.410 RESID 63 (T): N 117.797 117.797 112.219 5.578 RESID 63 (T): HA 4.318 4.318 4.190 0.128 RESID 63 (T): C 176.800 176.800 176.235 0.565 RESID 63 (T): CA 68.590 68.590 65.519 3.071 RESID 63 (T): CB 67.818 67.818 69.079 -1.261 RESID 63 (T): H 8.007 8.007 7.621 0.386 RESID 64 (K): N 121.300 121.300 121.680 -0.380 RESID 64 (K): HA 3.897 3.897 4.474 -0.577 RESID 64 (K): C 178.721 178.721 178.958 -0.237 RESID 64 (K): CA 59.942 59.942 58.896 1.046 RESID 64 (K): CB 34.238 34.238 31.841 2.397 RESID 64 (K): H 8.771 8.771 7.743 1.028 RESID 65 (A): N 121.115 121.115 122.271 -1.156 RESID 65 (A): HA 4.052 4.052 4.224 -0.172 RESID 65 (A): C 178.759 178.759 179.604 -0.845 RESID 65 (A): CA 56.050 56.050 55.033 1.017 RESID 65 (A): CB 18.244 18.244 18.243 0.001 RESID 65 (A): H 8.598 8.598 8.516 0.082 RESID 66 (I): N 118.735 118.735 117.299 1.436 RESID 66 (I): HA 3.649 3.649 3.854 -0.205 RESID 66 (I): C 177.252 177.252 177.971 -0.719 RESID 66 (I): CA 67.959 67.959 63.831 4.128 RESID 66 (I): CB 38.049 38.049 37.156 0.894 RESID 66 (I): H 8.657 8.657 7.620 1.037 RESID 67 (N): N 117.463 117.463 118.913 -1.450 RESID 67 (N): HA 4.407 4.407 4.900 -0.493 RESID 67 (N): C 178.095 178.095 178.191 -0.096 RESID 67 (N): CA 56.569 56.569 56.620 -0.051 RESID 67 (N): CB 38.381 38.381 38.515 -0.134 RESID 67 (N): H 7.525 7.525 7.913 -0.388 RESID 68 (I): N 120.886 120.886 121.017 -0.131 RESID 68 (I): HA 3.246 3.246 3.757 -0.511 RESID 68 (I): C 177.540 177.540 177.620 -0.080 RESID 68 (I): CA 66.216 66.216 65.206 1.011 RESID 68 (I): CB 37.416 37.416 38.280 -0.864 RESID 68 (I): H 8.170 8.170 7.712 0.458 RESID 69 (F): N 117.836 117.836 119.756 -1.920 RESID 69 (F): HA 4.398 4.398 4.182 0.216 RESID 69 (F): C 178.279 178.279 177.212 1.067 RESID 69 (F): CA 62.837 62.837 61.782 1.055 RESID 69 (F): CB 37.994 37.994 39.333 -1.339 RESID 69 (F): H 8.963 8.963 8.657 0.306 RESID 70 (Q): N 118.145 118.145 118.445 -0.300 RESID 70 (Q): HA 4.142 4.142 3.838 0.304 RESID 70 (Q): C 180.057 180.057 177.694 2.363 RESID 70 (Q): CA 59.786 59.786 58.573 1.213 RESID 70 (Q): CB 27.673 27.673 28.328 -0.655 RESID 70 (Q): H 8.480 8.480 8.135 0.345 RESID 71 (K): N 123.368 123.368 118.614 4.754 RESID 71 (K): HA 3.925 3.925 4.086 -0.161 RESID 71 (K): C 178.755 178.755 177.769 0.986 RESID 71 (K): CA 59.502 59.502 57.898 1.604 RESID 71 (K): CB 32.028 32.028 31.936 0.091 RESID 71 (K): H 8.099 8.099 7.515 0.584 RESID 72 (L): N 117.830 117.830 118.597 -0.767 RESID 72 (L): HA 3.992 3.992 4.295 -0.303 RESID 72 (L): C 175.462 175.462 177.838 -2.376 RESID 72 (L): CA 55.069 55.069 56.221 -1.152 RESID 72 (L): CB 42.155 42.155 42.848 -0.693 RESID 72 (L): H 7.866 7.866 7.488 0.378 RESID 73 (N): N 113.996 113.996 116.150 -2.154 RESID 73 (N): HA 4.339 4.339 4.408 -0.069 RESID 73 (N): C 175.753 175.753 174.391 1.362 RESID 73 (N): CA 54.474 54.474 53.809 0.665 RESID 73 (N): CB 37.479 37.479 40.839 -3.360 RESID 73 (N): H 8.026 8.026 7.630 0.396 RESID 74 (Y): N 122.244 122.244 119.133 3.111 RESID 74 (Y): HA 5.277 5.277 4.791 0.486 RESID 74 (Y): C 177.548 177.548 175.004 2.544 RESID 74 (Y): CA 54.059 54.059 56.579 -2.520 RESID 74 (Y): CB 35.376 35.376 38.139 -2.763 RESID 74 (Y): H 8.613 8.613 7.250 1.363 RESID 75 (M): N 117.619 117.619 122.440 -4.821 RESID 75 (M): HA 4.275 4.275 3.985 0.290 RESID 75 (M): C 178.716 178.716 176.305 2.411 RESID 75 (M): CA 57.231 57.231 59.379 -2.148 RESID 75 (M): CB 30.304 30.304 32.463 -2.159 RESID 75 (M): H 7.722 7.722 8.117 -0.395 RESID 76 (H): N 117.559 117.559 118.316 -0.757 RESID 76 (H): HA 4.467 4.467 4.456 0.011 RESID 76 (H): CA 58.997 58.997 59.618 -0.621 RESID 76 (H): CB 27.437 27.437 29.867 -2.430 RESID 76 (H): H 8.865 8.865 8.319 0.546 RESID 77 (I): N 119.750 119.750 119.503 0.247 RESID 77 (I): HA 3.584 3.584 3.721 -0.137 RESID 77 (I): C 177.168 177.168 178.086 -0.918 RESID 77 (I): CA 64.204 64.204 64.090 0.114 RESID 77 (I): CB 37.800 37.800 37.802 -0.002 RESID 77 (I): H 7.356 7.356 7.539 -0.183 RESID 78 (A): N 120.662 120.662 121.833 -1.171 RESID 78 (A): HA 3.930 3.930 3.908 0.022 RESID 78 (A): C 178.936 178.936 178.491 0.445 RESID 78 (A): CA 56.421 56.421 55.596 0.825 RESID 78 (A): CB 18.987 18.987 18.040 0.948 RESID 78 (A): H 8.054 8.054 8.554 -0.500 RESID 79 (N): N 114.176 114.176 117.353 -3.177 RESID 79 (N): HA 4.444 4.444 4.652 -0.208 RESID 79 (N): C 177.625 177.625 177.105 0.520 RESID 79 (N): CA 56.051 56.051 56.145 -0.094 RESID 79 (N): CB 38.224 38.224 38.336 -0.112 RESID 79 (N): H 8.531 8.531 8.017 0.514 RESID 80 (A): N 123.670 123.670 121.448 2.222 RESID 80 (A): HA 4.128 4.128 4.135 -0.007 RESID 80 (A): C 180.727 180.727 179.620 1.107 RESID 80 (A): CA 55.162 55.162 54.600 0.562 RESID 80 (A): CB 18.262 18.262 18.520 -0.259 RESID 80 (A): H 7.822 7.822 7.721 0.101 RESID 81 (L): N 120.065 120.065 119.470 0.595 RESID 81 (L): HA 3.992 3.992 4.006 -0.014 RESID 81 (L): C 177.550 177.550 179.176 -1.626 RESID 81 (L): CA 57.873 57.873 57.894 -0.021 RESID 81 (L): CB 42.339 42.339 41.831 0.508 RESID 81 (L): H 8.526 8.526 7.588 0.938 RESID 82 (E): N 119.844 119.844 118.650 1.194 RESID 82 (E): HA 3.995 3.995 3.987 0.008 RESID 82 (E): C 178.510 178.510 178.638 -0.128 RESID 82 (E): CA 59.671 59.671 59.146 0.525 RESID 82 (E): CB 28.804 28.804 28.817 -0.013 RESID 82 (E): H 8.429 8.429 8.317 0.112 RESID 83 (E): N 118.585 118.585 119.532 -0.947 RESID 83 (E): HA 4.054 4.054 4.184 -0.130 RESID 83 (E): C 179.516 179.516 178.462 1.054 RESID 83 (E): CA 59.904 59.904 58.248 1.656 RESID 83 (E): CB 28.959 28.959 29.096 -0.137 RESID 83 (E): H 8.138 8.138 8.014 0.124 RESID 84 (K): N 119.135 119.135 119.692 -0.557 RESID 84 (K): HA 4.120 4.120 4.071 0.049 RESID 84 (K): CA 59.708 59.708 59.033 0.675 RESID 84 (K): H 8.690 8.690 7.919 0.771 RESID 85 (K): N 118.012 118.012 119.465 -1.453 RESID 85 (K): HA 4.457 4.457 4.078 0.379 RESID 85 (K): H 8.109 8.109 7.534 0.575 RESID 86 (K): N 119.839 119.839 116.171 3.668 RESID 86 (K): HA 3.918 3.918 4.114 -0.196 RESID 86 (K): CA 63.298 63.298 58.925 4.372 RESID 86 (K): H 8.577 8.577 7.639 0.938 RESID 87 (E): N 119.674 119.674 119.157 0.517 RESID 87 (E): HA 3.991 3.991 4.162 -0.171 RESID 87 (E): CA 59.239 59.239 57.847 1.392 RESID 87 (E): CB 29.112 29.112 29.578 -0.466 RESID 87 (E): H 8.402 8.402 7.693 0.709 RESID 88 (A): N 121.869 121.869 122.433 -0.564 RESID 88 (A): HA 4.082 4.082 3.803 0.279 RESID 88 (A): C 179.999 179.999 179.231 0.768 RESID 88 (A): CA 54.938 54.938 54.615 0.323 RESID 88 (A): CB 18.417 18.417 17.737 0.680 RESID 88 (A): H 8.043 8.043 7.479 0.564 RESID 89 (E): N 115.931 115.931 117.924 -1.993 RESID 89 (E): HA 4.004 4.004 3.861 0.143 RESID 89 (E): C 178.454 178.454 179.578 -1.124 RESID 89 (E): CA 58.394 58.394 59.307 -0.913 RESID 89 (E): CB 29.144 29.144 29.310 -0.166 RESID 89 (E): H 8.058 8.058 7.859 0.199 RESID 90 (R): N 119.607 119.607 117.132 2.475 RESID 90 (R): HA 4.183 4.183 4.192 -0.009 RESID 90 (R): C 177.870 177.870 178.553 -0.683 RESID 90 (R): CA 58.265 58.265 58.230 0.035 RESID 90 (R): CB 30.249 30.249 29.794 0.455 RESID 90 (R): H 7.791 7.791 7.820 -0.029 RESID 91 (K): N 118.638 118.638 118.671 -0.033 RESID 91 (K): HA 4.197 4.197 4.156 0.041 RESID 91 (K): C 177.087 177.087 176.583 0.504 RESID 91 (K): CA 57.606 57.606 58.061 -0.455 RESID 91 (K): CB 32.620 32.620 32.376 0.244 RESID 91 (K): H 7.709 7.709 7.645 0.064 RESID 92 (L): N 119.640 119.640 117.815 1.825 RESID 92 (L): HA 4.329 4.329 4.430 -0.101 RESID 92 (L): C 177.464 177.464 177.172 0.292 RESID 92 (L): CA 55.618 55.618 54.267 1.351 RESID 92 (L): CB 42.355 42.355 41.703 0.652 RESID 92 (L): H 7.766 7.766 7.300 0.466 RESID 93 (M): N 119.121 119.121 117.866 1.255 RESID 93 (M): HA 4.570 4.570 4.504 0.066 RESID 93 (M): C 176.224 176.224 176.581 -0.357 RESID 93 (M): CA 55.648 55.648 55.686 -0.038 RESID 93 (M): CB 32.978 32.978 33.157 -0.179 RESID 93 (M): H 7.973 7.973 7.459 0.514 RESID 94 (T): N 114.125 114.125 114.071 0.054 RESID 94 (T): HA 4.375 4.375 4.545 -0.170 RESID 94 (T): C 173.550 173.550 173.590 -0.040 RESID 94 (T): CA 61.682 61.682 60.722 0.960 RESID 94 (T): CB 70.027 70.027 70.353 -0.326 RESID 94 (T): H 8.025 8.025 7.319 0.706 N HA C CA CB H RESID 3 (S): -1.803 0.046 -0.067 0.152 0.479 -0.369 RESID 4 (E): 0.253 -0.039 ----- 0.853 -1.326 0.476 RESID 5 (Y): -0.833 0.160 ----- -0.085 -0.657 0.736 RESID 6 (R): 2.411 -0.144 -0.724 1.722 0.605 -0.086 RESID 7 (E): -5.156 -0.016 0.010 0.145 -0.919 0.318 RESID 8 (M): -0.886 0.207 -0.557 0.151 -0.419 0.439 RESID 9 (L): 1.863 0.029 -0.590 1.337 0.582 0.620 RESID 10 (L): 0.959 0.083 -2.840 1.288 1.627 0.838 RESID 11 (L): -1.935 0.067 0.444 0.261 1.066 1.039 RESID 12 (T): -3.653 0.266 -1.929 -1.121 0.013 -0.054 RESID 13 (G): 16.094 ----- -2.203 0.519 ----- -0.880 RESID 14 (L): 0.176 -0.181 -0.287 0.215 0.655 1.355 RESID 15 (D): 0.066 -0.111 -0.644 -1.264 -2.757 1.022 RESID 16 (H): -1.851 0.035 ----- -0.753 -2.386 0.125 RESID 17 (I): -4.554 0.430 0.484 -0.743 -0.040 -0.917 RESID 18 (T): -1.507 -0.234 -1.087 -0.317 0.904 0.349 RESID 19 (E): -5.219 0.100 ----- 0.020 0.191 -0.034 RESID 20 (E): ----- 0.029 0.713 0.571 0.226 ----- RESID 21 (E): 1.002 0.063 0.073 0.377 0.423 -0.015 RESID 22 (L): 1.232 -0.057 0.587 -0.272 -0.099 1.082 RESID 23 (K): 0.734 -0.055 0.536 0.717 0.230 0.111 RESID 24 (R): 0.619 0.114 -0.518 0.438 0.036 -0.173 RESID 25 (F): -1.863 -0.614 0.239 0.889 0.133 0.427 RESID 26 (K): -0.131 -0.069 -2.139 2.305 1.335 0.878 RESID 27 (Y): -2.054 -0.003 1.481 0.078 -0.544 0.104 RESID 28 (F): 0.170 0.180 1.916 0.178 1.094 0.176 RESID 29 (A): 3.174 -0.172 0.244 1.518 -1.879 1.080 RESID 30 (L): -3.046 -0.879 1.476 4.814 2.232 -0.137 RESID 31 (T): 10.685 0.146 0.926 -0.216 -0.357 -0.901 RESID 32 (E): 0.477 -0.060 -0.455 0.356 2.009 -0.700 RESID 33 (F): -3.707 -0.015 ----- -1.151 1.306 0.827 RESID 34 (Q): ----- 0.312 -0.630 0.412 -0.246 -0.130 RESID 35 (I): 0.441 0.585 -2.426 -2.693 2.940 -0.706 RESID 36 (A): -2.546 -0.106 1.206 0.182 -0.855 -0.062 RESID 37 (R): 0.598 -0.257 ----- 1.050 -0.046 -0.080 RESID 38 (S): -1.882 -0.061 2.383 -0.517 -0.166 0.056 RESID 39 (T): -1.922 -0.081 -0.294 -0.390 0.366 -0.897 RESID 40 (L): -1.145 -0.041 0.083 -0.521 1.297 -0.048 RESID 41 (D): -0.349 0.017 -0.518 -0.318 -1.571 0.217 RESID 42 (V): -0.995 -0.409 -0.287 -0.564 0.835 -0.285 RESID 43 (A): 0.246 0.458 -0.991 -2.824 1.266 -0.289 RESID 44 (D): 2.273 -0.202 1.527 1.582 -8.201 -0.758 RESID 45 (R): 5.162 -0.507 -0.322 2.818 2.766 1.059 RESID 46 (T): 4.703 -0.329 4.273 -5.403 -37.269 0.617 RESID 47 (E): -2.712 -0.184 0.894 ----- -0.365 0.271 RESID 48 (L): -0.981 -0.188 -1.429 0.720 -0.095 -0.112 RESID 49 (A): -0.950 -0.244 -0.841 1.041 -0.546 0.257 RESID 50 (D): -1.999 0.066 0.641 -0.222 -1.126 0.384 RESID 51 (H): -2.095 0.221 ----- -1.180 -2.316 0.210 RESID 52 (L): 2.109 -0.334 0.073 0.426 -1.371 0.842 RESID 53 (I): 0.844 -0.353 0.174 0.486 0.360 0.616 RESID 54 (Q): 3.398 0.012 0.369 0.994 0.203 0.651 RESID 55 (S): -4.001 0.113 0.897 0.780 0.630 0.017 RESID 56 (A): -0.958 0.209 2.158 0.379 0.478 0.471 RESID 57 (G): 2.589 ----- 0.278 -0.915 ----- 0.632 RESID 58 (A): 0.199 -0.144 -2.039 2.460 0.247 0.240 RESID 59 (A): -1.212 -1.231 1.374 0.675 0.082 -0.293 RESID 60 (S): -1.742 -0.116 -0.472 -1.155 0.013 -0.153 RESID 61 (A): -2.775 0.041 0.370 0.842 0.290 1.209 RESID 62 (V): -1.314 0.017 -0.322 1.073 0.105 -0.410 RESID 63 (T): 5.578 0.128 0.565 3.071 -1.261 0.386 RESID 64 (K): -0.380 -0.577 -0.237 1.046 2.397 1.028 RESID 65 (A): -1.156 -0.172 -0.845 1.017 0.001 0.082 RESID 66 (I): 1.436 -0.205 -0.719 4.128 0.894 1.037 RESID 67 (N): -1.450 -0.493 -0.096 -0.051 -0.134 -0.388 RESID 68 (I): -0.131 -0.511 -0.080 1.011 -0.864 0.458 RESID 69 (F): -1.920 0.216 1.067 1.055 -1.339 0.306 RESID 70 (Q): -0.300 0.304 2.363 1.213 -0.655 0.345 RESID 71 (K): 4.754 -0.161 0.986 1.604 0.091 0.584 RESID 72 (L): -0.767 -0.303 -2.376 -1.152 -0.693 0.378 RESID 73 (N): -2.154 -0.069 1.362 0.665 -3.360 0.396 RESID 74 (Y): 3.111 0.486 2.544 -2.520 -2.763 1.363 RESID 75 (M): -4.821 0.290 2.411 -2.148 -2.159 -0.395 RESID 76 (H): -0.757 0.011 ----- -0.621 -2.430 0.546 RESID 77 (I): 0.247 -0.137 -0.918 0.114 -0.002 -0.183 RESID 78 (A): -1.171 0.022 0.445 0.825 0.948 -0.500 RESID 79 (N): -3.177 -0.208 0.520 -0.094 -0.112 0.514 RESID 80 (A): 2.222 -0.007 1.107 0.562 -0.259 0.101 RESID 81 (L): 0.595 -0.014 -1.626 -0.021 0.508 0.938 RESID 82 (E): 1.194 0.008 -0.128 0.525 -0.013 0.112 RESID 83 (E): -0.947 -0.130 1.054 1.656 -0.137 0.124 RESID 84 (K): -0.557 0.049 ----- 0.675 ----- 0.771 RESID 85 (K): -1.453 0.379 ----- ----- ----- 0.575 RESID 86 (K): 3.668 -0.196 ----- 4.372 ----- 0.938 RESID 87 (E): 0.517 -0.171 ----- 1.392 -0.466 0.709 RESID 88 (A): -0.564 0.279 0.768 0.323 0.680 0.564 RESID 89 (E): -1.993 0.143 -1.124 -0.913 -0.166 0.199 RESID 90 (R): 2.475 -0.009 -0.683 0.035 0.455 -0.029 RESID 91 (K): -0.033 0.041 0.504 -0.455 0.244 0.064 RESID 92 (L): 1.825 -0.101 0.292 1.351 0.652 0.466 RESID 93 (M): 1.255 0.066 -0.357 -0.038 -0.179 0.514 RESID 94 (T): 0.054 -0.170 -0.040 0.960 -0.326 0.706 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 91 Average Difference: 0.015 +/- 3.031 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 95 Average Difference: 0.049 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 81 Average Difference: -0.109 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 91 Average Difference: -0.364 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 4.230 ppm Count: 88 Average Difference: 0.558 +/- 4.217 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 92 Average Difference: -0.256 +/- 0.538 ppm