For BMRB entry 18118: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 117.066 1.801 RESID 2 (S): HA 4.707 4.707 4.269 0.438 RESID 2 (S): CA 55.678 55.678 59.087 -3.409 RESID 2 (S): CB 61.009 61.009 63.612 -2.603 RESID 2 (S): H 8.195 8.195 8.112 0.083 RESID 3 (K): N 123.188 123.188 124.642 -1.454 RESID 3 (K): CA 53.708 53.708 55.964 -2.256 RESID 3 (K): CB 30.374 30.374 32.316 -1.942 RESID 3 (K): H 8.427 8.427 8.039 0.388 RESID 4 (L): N 123.342 123.342 124.913 -1.571 RESID 4 (L): HA 4.204 4.204 4.693 -0.489 RESID 4 (L): CA 52.990 52.990 53.411 -0.421 RESID 4 (L): CB 39.667 39.667 44.571 -4.904 RESID 4 (L): H 8.311 8.311 7.959 0.352 RESID 5 (E): N 120.431 120.431 118.641 1.790 RESID 5 (E): HA 4.157 4.157 4.526 -0.369 RESID 5 (E): CA 54.230 54.230 55.973 -1.743 RESID 5 (E): CB 27.847 27.847 30.747 -2.900 RESID 5 (E): H 8.321 8.321 8.386 -0.065 RESID 6 (E): N 120.027 120.027 120.915 -0.888 RESID 6 (E): HA 4.191 4.191 4.394 -0.203 RESID 6 (E): CA 53.842 53.842 56.653 -2.811 RESID 6 (E): CB 27.723 27.723 30.572 -2.849 RESID 6 (E): H 8.177 8.177 8.196 -0.019 RESID 7 (E): N 121.663 121.663 121.136 0.527 RESID 7 (E): HA 4.191 4.191 4.503 -0.312 RESID 7 (E): CA 53.679 53.679 56.149 -2.470 RESID 7 (E): CB 27.548 27.548 29.886 -2.338 RESID 7 (E): H 8.228 8.228 8.623 -0.395 RESID 8 (V): N 120.733 120.733 117.255 3.478 RESID 8 (V): HA 4.086 4.086 4.044 0.042 RESID 8 (V): CA 59.139 59.139 63.169 -4.030 RESID 8 (V): CB 30.700 30.700 32.390 -1.690 RESID 8 (V): H 8.102 8.102 7.860 0.242 RESID 9 (D): N 124.190 124.190 122.568 1.622 RESID 9 (D): HA 4.557 4.557 4.931 -0.374 RESID 9 (D): CA 51.180 51.180 54.253 -3.073 RESID 9 (D): CB 38.781 38.781 40.891 -2.110 RESID 9 (D): H 8.313 8.313 8.240 0.073 RESID 10 (D): N 120.966 120.966 121.700 -0.734 RESID 10 (D): HA 4.379 4.379 4.593 -0.214 RESID 10 (D): CA 51.555 51.555 53.874 -2.319 RESID 10 (D): CB 39.138 39.138 41.368 -2.230 RESID 10 (D): H 8.106 8.106 8.542 -0.436 RESID 11 (V): N 119.321 119.321 120.608 -1.287 RESID 11 (V): HA 3.919 3.919 4.004 -0.085 RESID 11 (V): CA 58.721 58.721 61.608 -2.887 RESID 11 (V): CB 31.300 31.300 33.630 -2.330 RESID 11 (V): H 7.528 7.528 7.703 -0.175 RESID 12 (F): N 125.723 125.723 124.970 0.753 RESID 12 (F): HA 4.586 4.586 4.694 -0.108 RESID 12 (F): CA 53.764 53.764 55.875 -2.111 RESID 12 (F): CB 37.698 37.698 39.419 -1.721 RESID 12 (F): H 8.573 8.573 8.421 0.152 RESID 13 (L): N 123.923 123.923 122.101 1.822 RESID 13 (L): HA 5.232 5.232 5.356 -0.124 RESID 13 (L): CA 51.361 51.361 53.577 -2.216 RESID 13 (L): CB 44.651 44.651 45.837 -1.186 RESID 13 (L): H 8.794 8.794 7.414 1.380 RESID 14 (I): N 114.563 114.563 118.879 -4.316 RESID 14 (I): HA 4.891 4.891 4.999 -0.108 RESID 14 (I): CA 55.381 55.381 58.734 -3.353 RESID 14 (I): CB 39.318 39.318 42.623 -3.305 RESID 14 (I): H 8.316 8.316 8.180 0.136 RESID 15 (R): N 122.555 122.555 121.449 1.106 RESID 15 (R): HA 5.334 5.334 5.340 -0.006 RESID 15 (R): CA 51.293 51.293 54.200 -2.907 RESID 15 (R): CB 31.850 31.850 33.494 -1.644 RESID 15 (R): H 9.231 9.231 8.731 0.500 RESID 16 (A): N 127.755 127.755 129.486 -1.731 RESID 16 (A): HA 5.696 5.696 4.611 1.085 RESID 16 (A): CA 46.775 46.775 51.258 -4.484 RESID 16 (A): CB 18.337 18.337 20.371 -2.034 RESID 16 (A): H 9.005 9.005 8.380 0.625 RESID 17 (Q): N 121.076 121.076 116.630 4.446 RESID 17 (Q): HA 5.135 5.135 4.868 0.267 RESID 17 (Q): CA 51.832 51.832 54.995 -3.163 RESID 17 (Q): CB 30.738 30.738 33.006 -2.268 RESID 17 (Q): H 9.557 9.557 8.245 1.312 RESID 18 (G): N 110.950 110.950 108.850 2.100 RESID 18 (G): CA 42.822 42.822 44.795 -1.973 RESID 18 (G): H 8.294 8.294 8.705 -0.411 RESID 19 (L): N 118.809 118.809 122.654 -3.845 RESID 19 (L): HA 4.032 4.032 4.543 -0.511 RESID 19 (L): CA 50.705 50.705 51.712 -1.007 RESID 19 (L): CB 37.568 37.568 42.212 -4.644 RESID 19 (L): H 8.292 8.292 7.478 0.814 RESID 20 (P): HA 4.292 4.292 4.007 0.285 RESID 20 (P): CA 60.101 60.101 62.189 -2.088 RESID 20 (P): CB 29.199 29.199 32.405 -3.206 RESID 21 (W): N 124.383 124.383 118.286 6.097 RESID 21 (W): HA 4.690 4.690 4.566 0.124 RESID 21 (W): CA 56.237 56.237 56.078 0.159 RESID 21 (W): CB 25.965 25.965 28.884 -2.919 RESID 21 (W): H 8.527 8.527 7.840 0.687 RESID 22 (S): N 109.532 109.532 115.632 -6.100 RESID 22 (S): HA 4.099 4.099 4.590 -0.491 RESID 22 (S): CA 54.162 54.162 58.020 -3.858 RESID 22 (S): CB 60.334 60.334 62.982 -2.648 RESID 22 (S): H 7.436 7.436 7.712 -0.276 RESID 23 (C): N 119.744 119.744 121.650 -1.906 RESID 23 (C): HA 4.466 4.466 4.776 -0.310 RESID 23 (C): CA 55.975 55.975 57.643 -1.668 RESID 23 (C): CB 25.489 25.489 30.213 -4.724 RESID 23 (C): H 7.221 7.221 8.222 -1.001 RESID 24 (T): N 115.371 115.371 116.794 -1.423 RESID 24 (T): HA 4.697 4.697 4.672 0.025 RESID 24 (T): CA 57.172 57.172 60.503 -3.331 RESID 24 (T): CB 56.222 56.222 70.808 -14.586 RESID 24 (T): H 9.082 9.082 8.495 0.587 RESID 25 (M): N 118.539 118.539 120.565 -2.026 RESID 25 (M): HA 4.161 4.161 4.108 0.053 RESID 25 (M): CA 57.241 57.241 59.021 -1.780 RESID 25 (M): CB 29.452 29.452 32.840 -3.388 RESID 25 (M): H 8.794 8.794 8.796 -0.002 RESID 26 (E): N 118.967 118.967 119.340 -0.373 RESID 26 (E): HA 3.802 3.802 3.966 -0.164 RESID 26 (E): CA 57.247 57.247 60.373 -3.127 RESID 26 (E): CB 26.663 26.663 28.805 -2.142 RESID 26 (E): H 8.462 8.462 8.654 -0.192 RESID 27 (D): N 118.711 118.711 117.228 1.483 RESID 27 (D): HA 4.299 4.299 4.393 -0.094 RESID 27 (D): CA 55.071 55.071 57.396 -2.325 RESID 27 (D): CB 38.656 38.656 40.271 -1.615 RESID 27 (D): H 7.812 7.812 8.688 -0.876 RESID 28 (V): N 120.825 120.825 119.675 1.150 RESID 28 (V): HA 3.444 3.444 3.817 -0.373 RESID 28 (V): CA 64.841 64.841 65.810 -0.969 RESID 28 (V): CB 29.052 29.052 31.832 -2.780 RESID 28 (V): H 7.528 7.528 7.729 -0.201 RESID 29 (L): N 120.586 120.586 120.486 0.100 RESID 29 (L): HA 3.778 3.778 4.025 -0.247 RESID 29 (L): CA 55.982 55.982 58.991 -3.009 RESID 29 (L): CB 38.954 38.954 41.723 -2.769 RESID 29 (L): H 8.399 8.399 8.052 0.347 RESID 30 (N): N 114.059 114.059 116.785 -2.726 RESID 30 (N): HA 4.398 4.398 4.410 -0.012 RESID 30 (N): CA 52.480 52.480 55.802 -3.322 RESID 30 (N): CB 36.132 36.132 38.189 -2.057 RESID 30 (N): H 8.156 8.156 8.300 -0.144 RESID 31 (F): N 123.816 123.816 121.947 1.869 RESID 31 (F): HA 4.127 4.127 4.060 0.067 RESID 31 (F): CA 58.819 58.819 60.932 -2.113 RESID 31 (F): CB 37.176 37.176 39.094 -1.918 RESID 31 (F): H 8.033 8.033 7.479 0.554 RESID 32 (F): N 115.681 115.681 114.872 0.809 RESID 32 (F): HA 4.653 4.653 4.773 -0.120 RESID 32 (F): CA 54.039 54.039 55.847 -1.808 RESID 32 (F): CB 35.047 35.047 37.293 -2.246 RESID 32 (F): H 7.622 7.622 8.128 -0.506 RESID 33 (S): N 113.797 113.797 116.946 -3.149 RESID 33 (S): HA 4.111 4.111 4.274 -0.163 RESID 33 (S): CA 59.041 59.041 60.508 -1.467 RESID 33 (S): CB 60.339 60.339 63.572 -3.233 RESID 33 (S): H 6.834 6.834 7.612 -0.778 RESID 34 (D): N 119.155 119.155 120.029 -0.874 RESID 34 (D): HA 4.581 4.581 4.724 -0.143 RESID 34 (D): CA 51.606 51.606 54.800 -3.195 RESID 34 (D): CB 37.727 37.727 41.164 -3.437 RESID 34 (D): H 8.717 8.717 8.598 0.119 RESID 35 (C): N 117.269 117.269 116.327 0.942 RESID 35 (C): HA 4.508 4.508 5.031 -0.523 RESID 35 (C): CA 54.961 54.961 56.934 -1.973 RESID 35 (C): CB 27.986 27.986 31.117 -3.131 RESID 35 (C): H 8.009 8.009 7.666 0.343 RESID 36 (R): N 123.980 123.980 121.961 2.019 RESID 36 (R): HA 4.289 4.289 4.602 -0.313 RESID 36 (R): CA 52.728 52.728 54.839 -2.111 RESID 36 (R): CB 26.279 26.279 31.347 -5.068 RESID 36 (R): H 8.666 8.666 8.715 -0.049 RESID 37 (I): N 128.014 128.014 125.887 2.127 RESID 37 (I): HA 4.211 4.211 4.074 0.138 RESID 37 (I): CA 58.579 58.579 61.369 -2.790 RESID 37 (I): CB 36.026 36.026 39.183 -3.157 RESID 37 (I): H 8.084 8.084 8.795 -0.711 RESID 38 (R): N 133.264 133.264 128.155 5.109 RESID 38 (R): HA 3.845 3.845 4.091 -0.246 RESID 38 (R): CA 54.767 54.767 57.355 -2.588 RESID 38 (R): CB 27.829 27.829 30.604 -2.775 RESID 38 (R): H 8.662 8.662 8.350 0.312 RESID 39 (N): N 117.723 117.723 120.347 -2.624 RESID 39 (N): HA 4.182 4.182 4.411 -0.229 RESID 39 (N): CA 51.702 51.702 54.525 -2.823 RESID 39 (N): CB 34.846 34.846 37.508 -2.662 RESID 39 (N): H 8.992 8.992 9.355 -0.363 RESID 40 (G): N 108.314 108.314 107.562 0.752 RESID 40 (G): CA 44.283 44.283 46.656 -2.373 RESID 40 (G): H 7.949 7.949 8.220 -0.271 RESID 41 (E): N 124.398 124.398 120.101 4.297 RESID 41 (E): HA 3.812 3.812 4.492 -0.680 RESID 41 (E): CA 56.741 56.741 56.361 0.380 RESID 41 (E): CB 26.718 26.718 31.357 -4.639 RESID 41 (E): H 9.235 9.235 8.048 1.187 RESID 42 (N): N 113.155 113.155 120.024 -6.869 RESID 42 (N): HA 4.507 4.507 4.658 -0.151 RESID 42 (N): CA 51.901 51.901 55.458 -3.557 RESID 42 (N): CB 36.065 36.065 38.926 -2.861 RESID 42 (N): H 7.523 7.523 8.069 -0.545 RESID 43 (G): N 109.898 109.898 106.269 3.629 RESID 43 (G): CA 42.561 42.561 44.675 -2.114 RESID 43 (G): H 8.131 8.131 7.721 0.410 RESID 44 (I): N 119.116 119.116 122.428 -3.312 RESID 44 (I): HA 3.777 3.777 4.378 -0.601 RESID 44 (I): CA 58.280 58.280 62.922 -4.642 RESID 44 (I): CB 36.145 36.145 38.278 -2.133 RESID 44 (I): H 6.715 6.715 7.421 -0.706 RESID 45 (H): N 124.064 124.064 128.200 -4.136 RESID 45 (H): HA 4.883 4.883 4.907 -0.024 RESID 45 (H): CA 49.681 49.681 55.415 -5.734 RESID 45 (H): CB 25.934 25.934 33.715 -7.781 RESID 45 (H): H 8.493 8.493 9.494 -1.001 RESID 46 (F): N 123.886 123.886 122.702 1.184 RESID 46 (F): HA 4.563 4.563 4.960 -0.397 RESID 46 (F): CA 57.122 57.122 55.849 1.273 RESID 46 (F): CB 36.299 36.299 40.103 -3.804 RESID 46 (F): H 9.014 9.014 7.831 1.183 RESID 47 (L): N 124.343 124.343 127.170 -2.827 RESID 47 (L): HA 4.504 4.504 4.423 0.081 RESID 47 (L): CA 51.885 51.885 54.230 -2.345 RESID 47 (L): CB 38.896 38.896 39.944 -1.048 RESID 47 (L): H 8.066 8.066 8.906 -0.840 RESID 48 (L): N 122.809 122.809 119.738 3.071 RESID 48 (L): HA 4.825 4.825 4.566 0.259 RESID 48 (L): CA 50.930 50.930 53.514 -2.583 RESID 48 (L): CB 41.655 41.655 43.771 -2.116 RESID 48 (L): H 8.754 8.754 7.644 1.110 RESID 49 (N): N 119.420 119.420 119.018 0.402 RESID 49 (N): HA 4.791 4.791 4.787 0.004 RESID 49 (N): CA 48.595 48.595 53.031 -4.436 RESID 49 (N): CB 36.735 36.735 40.374 -3.639 RESID 49 (N): H 8.757 8.757 8.404 0.353 RESID 50 (R): N 119.367 119.367 121.135 -1.768 RESID 50 (R): HA 4.026 4.026 4.165 -0.139 RESID 50 (R): CA 55.918 55.918 58.247 -2.329 RESID 50 (R): CB 27.194 27.194 29.728 -2.534 RESID 50 (R): H 8.618 8.618 8.839 -0.221 RESID 51 (D): N 116.650 116.650 117.168 -0.518 RESID 51 (D): HA 4.585 4.585 4.751 -0.166 RESID 51 (D): CA 51.280 51.280 52.952 -1.671 RESID 51 (D): CB 38.544 38.544 41.967 -3.423 RESID 51 (D): H 7.577 7.577 8.045 -0.468 RESID 52 (G): N 107.719 107.719 108.535 -0.816 RESID 52 (G): CA 43.341 43.341 45.892 -2.551 RESID 52 (G): H 8.171 8.171 8.330 -0.159 RESID 53 (K): N 119.174 119.174 121.599 -2.425 RESID 53 (K): HA 4.419 4.419 4.440 -0.021 RESID 53 (K): CA 51.788 51.788 56.101 -4.313 RESID 53 (K): CB 30.976 30.976 30.485 0.491 RESID 53 (K): H 7.750 7.750 7.788 -0.038 RESID 54 (R): N 121.126 121.126 123.245 -2.119 RESID 54 (R): HA 4.169 4.169 4.542 -0.373 RESID 54 (R): CA 54.949 54.949 56.965 -2.016 RESID 54 (R): CB 28.054 28.054 32.229 -4.175 RESID 54 (R): H 8.570 8.570 8.325 0.245 RESID 55 (R): N 121.856 121.856 117.368 4.488 RESID 55 (R): HA 4.041 4.041 4.592 -0.551 RESID 55 (R): CA 53.172 53.172 54.920 -1.748 RESID 55 (R): CB 29.692 29.692 32.910 -3.219 RESID 55 (R): H 8.352 8.352 8.007 0.345 RESID 56 (G): N 108.554 108.554 107.096 1.458 RESID 56 (G): CA 43.461 43.461 44.928 -1.467 RESID 56 (G): H 8.683 8.683 8.406 0.277 RESID 57 (D): N 117.136 117.136 117.745 -0.609 RESID 57 (D): HA 5.757 5.757 5.235 0.522 RESID 57 (D): CA 49.244 49.244 52.258 -3.014 RESID 57 (D): CB 41.265 41.265 44.057 -2.792 RESID 57 (D): H 8.018 8.018 7.779 0.239 RESID 58 (A): N 122.425 122.425 120.007 2.418 RESID 58 (A): HA 5.105 5.105 4.757 0.348 RESID 58 (A): CA 48.358 48.358 50.737 -2.379 RESID 58 (A): CB 19.444 19.444 22.634 -3.190 RESID 58 (A): H 9.137 9.137 7.968 1.169 RESID 59 (L): N 121.454 121.454 119.741 1.713 RESID 59 (L): HA 5.247 5.247 5.260 -0.013 RESID 59 (L): CA 50.358 50.358 53.283 -2.925 RESID 59 (L): CB 42.166 42.166 45.479 -3.313 RESID 59 (L): H 8.604 8.604 8.912 -0.308 RESID 60 (I): N 123.974 123.974 122.993 0.981 RESID 60 (I): HA 4.838 4.838 4.678 0.160 RESID 60 (I): CA 57.384 57.384 58.869 -1.485 RESID 60 (I): CB 38.147 38.147 39.029 -0.881 RESID 60 (I): H 9.081 9.081 8.833 0.248 RESID 61 (E): N 126.177 126.177 127.535 -1.358 RESID 61 (E): HA 4.545 4.545 4.383 0.162 RESID 61 (E): CA 52.464 52.464 56.691 -4.227 RESID 61 (E): CB 29.517 29.517 29.828 -0.312 RESID 61 (E): H 8.832 8.832 8.859 -0.027 RESID 62 (M): N 121.191 121.191 126.779 -5.588 RESID 62 (M): HA 5.131 5.131 4.462 0.669 RESID 62 (M): CA 49.938 49.938 55.061 -5.123 RESID 62 (M): CB 30.874 30.874 34.718 -3.844 RESID 62 (M): H 8.854 8.854 7.946 0.908 RESID 63 (E): N 117.598 117.598 122.507 -4.909 RESID 63 (E): HA 4.071 4.071 4.130 -0.059 RESID 63 (E): CA 57.155 57.155 58.728 -1.573 RESID 63 (E): CB 28.080 28.080 30.428 -2.348 RESID 63 (E): H 8.092 8.092 8.604 -0.512 RESID 64 (S): N 109.627 109.627 110.051 -0.424 RESID 64 (S): HA 4.113 4.113 3.839 0.274 RESID 64 (S): CA 54.607 54.607 56.609 -2.002 RESID 64 (S): CB 65.273 65.273 65.572 -0.299 RESID 64 (S): H 7.710 7.710 7.429 0.281 RESID 65 (E): N 121.394 121.394 123.144 -1.750 RESID 65 (E): HA 3.485 3.485 3.937 -0.452 RESID 65 (E): CA 56.100 56.100 60.384 -4.284 RESID 65 (E): CB 26.282 26.282 29.911 -3.629 RESID 65 (E): H 8.364 8.364 8.682 -0.318 RESID 66 (Q): N 118.987 118.987 117.786 1.201 RESID 66 (Q): HA 3.902 3.902 4.009 -0.107 RESID 66 (Q): CA 56.438 56.438 59.085 -2.647 RESID 66 (Q): CB 25.394 25.394 28.229 -2.835 RESID 66 (Q): H 7.979 7.979 8.454 -0.475 RESID 67 (D): N 118.539 118.539 118.547 -0.008 RESID 67 (D): HA 4.334 4.334 4.513 -0.179 RESID 67 (D): CA 55.727 55.727 57.105 -1.377 RESID 67 (D): CB 41.607 41.607 41.164 0.443 RESID 67 (D): H 7.325 7.325 8.027 -0.702 RESID 68 (V): N 119.502 119.502 121.967 -2.465 RESID 68 (V): HA 3.175 3.175 3.584 -0.409 RESID 68 (V): CA 64.830 64.830 66.589 -1.759 RESID 68 (V): CB 28.834 28.834 31.599 -2.765 RESID 68 (V): H 7.165 7.165 7.427 -0.262 RESID 69 (Q): N 115.899 115.899 118.341 -2.442 RESID 69 (Q): HA 3.734 3.734 3.889 -0.155 RESID 69 (Q): CA 56.404 56.404 58.934 -2.530 RESID 69 (Q): CB 25.212 25.212 28.126 -2.914 RESID 69 (Q): H 7.718 7.718 8.497 -0.779 RESID 70 (K): N 118.403 118.403 117.845 0.558 RESID 70 (K): HA 3.928 3.928 4.107 -0.179 RESID 70 (K): CA 55.937 55.937 58.814 -2.877 RESID 70 (K): CB 29.946 29.946 32.207 -2.261 RESID 70 (K): H 7.767 7.767 7.486 0.281 RESID 71 (A): N 124.650 124.650 121.214 3.436 RESID 71 (A): HA 4.027 4.027 4.485 -0.458 RESID 71 (A): CA 52.743 52.743 54.443 -1.700 RESID 71 (A): CB 16.114 16.114 18.917 -2.803 RESID 71 (A): H 8.160 8.160 7.715 0.445 RESID 72 (L): N 116.557 116.557 120.466 -3.909 RESID 72 (L): HA 3.794 3.794 3.911 -0.117 RESID 72 (L): CA 54.664 54.664 57.788 -3.124 RESID 72 (L): CB 38.833 38.833 41.615 -2.782 RESID 72 (L): H 8.055 8.055 8.419 -0.364 RESID 73 (E): N 117.807 117.807 117.873 -0.066 RESID 73 (E): HA 4.090 4.090 3.937 0.153 RESID 73 (E): CA 55.462 55.462 58.568 -3.106 RESID 73 (E): CB 26.806 26.806 29.113 -2.307 RESID 73 (E): H 7.369 7.369 8.037 -0.668 RESID 74 (K): N 116.715 116.715 117.493 -0.778 RESID 74 (K): HA 4.192 4.192 4.381 -0.189 RESID 74 (K): CA 51.741 51.741 55.562 -3.821 RESID 74 (K): CB 28.464 28.464 32.226 -3.762 RESID 74 (K): H 7.805 7.805 7.588 0.217 RESID 75 (H): N 117.177 117.177 117.545 -0.368 RESID 75 (H): HA 4.328 4.328 4.578 -0.250 RESID 75 (H): CA 55.811 55.811 55.592 0.219 RESID 75 (H): CB 29.583 29.583 30.083 -0.500 RESID 75 (H): H 7.184 7.184 8.076 -0.892 RESID 76 (R): N 121.753 121.753 116.044 5.709 RESID 76 (R): HA 4.306 4.306 3.947 0.359 RESID 76 (R): CA 55.719 55.719 57.472 -1.753 RESID 76 (R): CB 33.288 33.288 28.568 4.720 RESID 76 (R): H 9.042 9.042 8.827 0.215 RESID 77 (M): N 117.206 117.206 118.969 -1.763 RESID 77 (M): HA 4.598 4.598 4.471 0.127 RESID 77 (M): CA 52.590 52.590 55.867 -3.277 RESID 77 (M): CB 31.234 31.234 33.634 -2.400 RESID 77 (M): H 7.835 7.835 7.595 0.240 RESID 78 (Y): N 117.960 117.960 115.961 1.999 RESID 78 (Y): HA 4.602 4.602 4.698 -0.096 RESID 78 (Y): CA 56.028 56.028 57.424 -1.396 RESID 78 (Y): CB 37.334 37.334 41.399 -4.065 RESID 78 (Y): H 8.359 8.359 8.287 0.072 RESID 79 (M): N 124.673 124.673 120.855 3.818 RESID 79 (M): HA 4.325 4.325 4.985 -0.660 RESID 79 (M): CA 52.338 52.338 55.012 -2.674 RESID 79 (M): CB 31.907 31.907 32.554 -0.647 RESID 79 (M): H 8.642 8.642 9.031 -0.389 RESID 80 (G): N 115.191 115.191 111.936 3.255 RESID 80 (G): CA 44.426 44.426 46.222 -1.796 RESID 80 (G): H 8.709 8.709 8.479 0.230 RESID 81 (Q): N 121.981 121.981 120.903 1.078 RESID 81 (Q): HA 4.147 4.147 4.529 -0.382 RESID 81 (Q): CA 53.557 53.557 55.618 -2.061 RESID 81 (Q): CB 26.736 26.736 29.880 -3.144 RESID 81 (Q): H 8.598 8.598 8.544 0.054 RESID 82 (R): N 118.652 118.652 120.116 -1.464 RESID 82 (R): HA 4.500 4.500 4.522 -0.022 RESID 82 (R): CA 51.593 51.593 54.670 -3.077 RESID 82 (R): CB 29.507 29.507 32.771 -3.264 RESID 82 (R): H 7.660 7.660 8.025 -0.365 RESID 84 (V): N 125.216 125.216 122.173 3.043 RESID 84 (V): HA 4.318 4.318 4.166 0.152 RESID 84 (V): CA 58.647 58.647 60.989 -2.342 RESID 84 (V): CB 31.015 31.015 34.803 -3.788 RESID 84 (V): H 8.222 8.222 8.045 0.177 RESID 86 (V): N 120.000 120.000 124.464 -4.464 RESID 86 (V): HA 4.807 4.807 4.488 0.319 RESID 86 (V): CA 58.928 58.928 62.387 -3.459 RESID 86 (V): CB 33.201 33.201 33.000 0.201 RESID 87 (Y): N 120.377 120.377 124.834 -4.457 RESID 87 (Y): HA 4.624 4.624 4.871 -0.247 RESID 87 (Y): CA 53.444 53.444 57.096 -3.652 RESID 87 (Y): CB 40.105 40.105 42.922 -2.817 RESID 87 (Y): H 8.731 8.731 8.354 0.377 RESID 88 (E): N 122.304 122.304 121.370 0.934 RESID 88 (E): HA 4.350 4.350 4.513 -0.163 RESID 88 (E): CA 53.640 53.640 56.700 -3.060 RESID 88 (E): CB 28.430 28.430 30.948 -2.518 RESID 88 (E): H 8.873 8.873 8.841 0.032 RESID 89 (I): N 125.082 125.082 122.741 2.341 RESID 89 (I): HA 4.258 4.258 4.359 -0.101 RESID 89 (I): CA 55.831 55.831 58.582 -2.751 RESID 89 (I): CB 34.985 34.985 39.121 -4.136 RESID 89 (I): H 7.983 7.983 7.775 0.208 RESID 90 (N): N 126.142 126.142 121.555 4.587 RESID 90 (N): HA 4.591 4.591 4.778 -0.187 RESID 90 (N): CA 50.615 50.615 53.375 -2.760 RESID 90 (N): CB 36.638 36.638 39.468 -2.830 RESID 90 (N): H 8.890 8.890 8.374 0.516 RESID 91 (N): N 121.333 121.333 122.049 -0.716 RESID 91 (N): HA 4.296 4.296 4.335 -0.039 RESID 91 (N): CA 53.950 53.950 56.038 -2.088 RESID 91 (N): CB 36.305 36.305 38.048 -1.743 RESID 91 (N): H 8.867 8.867 8.880 -0.013 RESID 92 (E): N 117.848 117.848 118.220 -0.372 RESID 92 (E): HA 4.092 4.092 4.051 0.041 RESID 92 (E): CA 55.551 55.551 58.832 -3.281 RESID 92 (E): CB 26.767 26.767 28.994 -2.228 RESID 92 (E): H 8.869 8.869 8.528 0.341 RESID 93 (D): N 118.819 118.819 116.890 1.929 RESID 93 (D): HA 4.652 4.652 4.883 -0.231 RESID 93 (D): CA 52.137 52.137 54.092 -1.955 RESID 93 (D): CB 39.522 39.522 42.360 -2.838 RESID 93 (D): H 7.965 7.965 8.095 -0.130 RESID 94 (V): N 120.480 120.480 120.471 0.009 RESID 94 (V): HA 3.274 3.274 3.700 -0.426 RESID 94 (V): CA 64.179 64.179 66.049 -1.870 RESID 94 (V): CB 29.477 29.477 32.065 -2.588 RESID 94 (V): H 7.406 7.406 7.385 0.021 RESID 95 (D): N 119.806 119.806 120.083 -0.277 RESID 95 (D): HA 4.155 4.155 4.288 -0.133 RESID 95 (D): CA 55.216 55.216 57.906 -2.690 RESID 95 (D): CB 38.627 38.627 40.663 -2.036 RESID 95 (D): H 8.342 8.342 7.623 0.719 RESID 96 (A): N 119.946 119.946 121.617 -1.671 RESID 96 (A): HA 3.926 3.926 4.145 -0.219 RESID 96 (A): CA 52.140 52.140 54.409 -2.269 RESID 96 (A): CB 15.676 15.676 18.484 -2.808 RESID 96 (A): H 8.162 8.162 8.190 -0.028 RESID 97 (L): N 119.391 119.391 118.750 0.641 RESID 97 (L): HA 3.985 3.985 4.029 -0.044 RESID 97 (L): CA 54.831 54.831 57.337 -2.506 RESID 97 (L): CB 39.438 39.438 41.996 -2.558 RESID 97 (L): H 7.679 7.679 7.694 -0.015 RESID 98 (M): N 118.055 118.055 116.841 1.214 RESID 98 (M): HA 4.128 4.128 4.102 0.026 RESID 98 (M): CA 54.606 54.606 58.377 -3.771 RESID 98 (M): CB 27.902 27.902 31.606 -3.704 RESID 98 (M): H 8.504 8.504 7.768 0.736 RESID 99 (K): N 119.351 119.351 119.728 -0.377 RESID 99 (K): HA 3.971 3.971 4.003 -0.032 RESID 99 (K): CA 56.301 56.301 59.425 -3.124 RESID 99 (K): CB 29.692 29.692 31.875 -2.183 RESID 99 (K): H 7.986 7.986 7.662 0.324 RESID 100 (S): N 114.964 114.964 114.874 0.090 RESID 100 (S): HA 4.268 4.268 4.257 0.011 RESID 100 (S): CA 57.764 57.764 61.018 -3.254 RESID 100 (S): CB 60.753 60.753 62.877 -2.124 RESID 100 (S): H 7.711 7.711 7.888 -0.177 RESID 101 (L): N 120.679 120.679 119.469 1.210 RESID 101 (L): HA 4.160 4.160 4.578 -0.418 RESID 101 (L): CA 52.893 52.893 53.959 -1.067 RESID 101 (L): CB 39.541 39.541 42.171 -2.630 RESID 101 (L): H 7.405 7.405 7.799 -0.394 RESID 102 (Q): N 117.646 117.646 120.223 -2.577 RESID 102 (Q): HA 4.195 4.195 4.252 -0.057 RESID 102 (Q): CA 53.360 53.360 56.118 -2.758 RESID 102 (Q): CB 26.480 26.480 27.696 -1.216 RESID 102 (Q): H 7.588 7.588 8.075 -0.487 RESID 103 (V): N 120.269 120.269 124.262 -3.993 RESID 103 (V): HA 4.015 4.015 3.880 0.135 RESID 103 (V): CA 59.755 59.755 62.234 -2.479 RESID 103 (V): CB 30.579 30.579 29.167 1.412 RESID 103 (V): H 7.839 7.839 7.725 0.114 RESID 104 (K): N 125.201 125.201 123.428 1.773 RESID 104 (K): HA 4.343 4.343 4.217 0.126 RESID 104 (K): CA 53.348 53.348 56.977 -3.629 RESID 104 (K): CB 30.634 30.634 32.843 -2.209 RESID 104 (K): H 8.364 8.364 7.720 0.644 RESID 105 (S): N 117.664 117.664 120.574 -2.910 RESID 105 (S): HA 4.401 4.401 4.541 -0.140 RESID 105 (S): CA 55.611 55.611 58.121 -2.510 RESID 105 (S): CB 61.286 61.286 61.355 -0.069 RESID 105 (S): H 8.354 8.354 8.434 -0.080 N HA C CA CB H RESID 3 (K): -1.454 ----- ----- -2.256 -1.942 0.388 RESID 4 (L): -1.571 -0.489 ----- -0.421 -4.904 0.352 RESID 5 (E): 1.790 -0.369 ----- -1.743 -2.900 -0.065 RESID 6 (E): -0.888 -0.203 ----- -2.811 -2.849 -0.019 RESID 7 (E): 0.527 -0.312 ----- -2.470 -2.338 -0.395 RESID 8 (V): 3.478 0.042 ----- -4.030 -1.690 0.242 RESID 9 (D): 1.622 -0.374 ----- -3.073 -2.110 0.073 RESID 10 (D): -0.734 -0.214 ----- -2.319 -2.230 -0.436 RESID 11 (V): -1.287 -0.085 ----- -2.887 -2.330 -0.175 RESID 12 (F): 0.753 -0.108 ----- -2.111 -1.721 0.152 RESID 13 (L): 1.822 -0.124 ----- -2.216 -1.186 1.380 RESID 14 (I): -4.316 -0.108 ----- -3.353 -3.305 0.136 RESID 15 (R): 1.106 -0.006 ----- -2.907 -1.644 0.500 RESID 16 (A): -1.731 1.085 ----- -4.484 -2.034 0.625 RESID 17 (Q): 4.446 0.267 ----- -3.163 -2.268 1.312 RESID 18 (G): 2.100 ----- ----- -1.973 ----- -0.411 RESID 19 (L): -3.845 -0.511 ----- -1.007 -4.644 0.814 RESID 20 (P): ----- 0.285 ----- -2.088 -3.206 ----- RESID 21 (W): 6.097 0.124 ----- 0.159 -2.919 0.687 RESID 22 (S): -6.100 -0.491 ----- -3.858 -2.648 -0.276 RESID 23 (C): -1.906 -0.310 ----- -1.668 -4.724 -1.001 RESID 24 (T): -1.423 0.025 ----- -3.331 -14.586 0.587 RESID 25 (M): -2.026 0.053 ----- -1.780 -3.388 -0.002 RESID 26 (E): -0.373 -0.164 ----- -3.127 -2.142 -0.192 RESID 27 (D): 1.483 -0.094 ----- -2.325 -1.615 -0.876 RESID 28 (V): 1.150 -0.373 ----- -0.969 -2.780 -0.201 RESID 29 (L): 0.100 -0.247 ----- -3.009 -2.769 0.347 RESID 30 (N): -2.726 -0.012 ----- -3.322 -2.057 -0.144 RESID 31 (F): 1.869 0.067 ----- -2.113 -1.918 0.554 RESID 32 (F): 0.809 -0.120 ----- -1.808 -2.246 -0.506 RESID 33 (S): -3.149 -0.163 ----- -1.467 -3.233 -0.778 RESID 34 (D): -0.874 -0.143 ----- -3.195 -3.437 0.119 RESID 35 (C): 0.942 -0.523 ----- -1.973 -3.131 0.343 RESID 36 (R): 2.019 -0.313 ----- -2.111 -5.068 -0.049 RESID 37 (I): 2.127 0.138 ----- -2.790 -3.157 -0.711 RESID 38 (R): 5.109 -0.246 ----- -2.588 -2.775 0.312 RESID 39 (N): -2.624 -0.229 ----- -2.823 -2.662 -0.363 RESID 40 (G): 0.752 ----- ----- -2.373 ----- -0.271 RESID 41 (E): 4.297 -0.680 ----- 0.380 -4.639 1.187 RESID 42 (N): -6.869 -0.151 ----- -3.557 -2.861 -0.545 RESID 43 (G): 3.629 ----- ----- -2.114 ----- 0.410 RESID 44 (I): -3.312 -0.601 ----- -4.642 -2.133 -0.706 RESID 45 (H): -4.136 -0.024 ----- -5.734 -7.781 -1.001 RESID 46 (F): 1.184 -0.397 ----- 1.273 -3.804 1.183 RESID 47 (L): -2.827 0.081 ----- -2.345 -1.048 -0.840 RESID 48 (L): 3.071 0.259 ----- -2.583 -2.116 1.110 RESID 49 (N): 0.402 0.004 ----- -4.436 -3.639 0.353 RESID 50 (R): -1.768 -0.139 ----- -2.329 -2.534 -0.221 RESID 51 (D): -0.518 -0.166 ----- -1.671 -3.423 -0.468 RESID 52 (G): -0.816 ----- ----- -2.551 ----- -0.159 RESID 53 (K): -2.425 -0.021 ----- -4.313 0.491 -0.038 RESID 54 (R): -2.119 -0.373 ----- -2.016 -4.175 0.245 RESID 55 (R): 4.488 -0.551 ----- -1.748 -3.219 0.345 RESID 56 (G): 1.458 ----- ----- -1.467 ----- 0.277 RESID 57 (D): -0.609 0.522 ----- -3.014 -2.792 0.239 RESID 58 (A): 2.418 0.348 ----- -2.379 -3.190 1.169 RESID 59 (L): 1.713 -0.013 ----- -2.925 -3.313 -0.308 RESID 60 (I): 0.981 0.160 ----- -1.485 -0.881 0.248 RESID 61 (E): -1.358 0.162 ----- -4.227 -0.312 -0.027 RESID 62 (M): -5.588 0.669 ----- -5.123 -3.844 0.908 RESID 63 (E): -4.909 -0.059 ----- -1.573 -2.348 -0.512 RESID 64 (S): -0.424 0.274 ----- -2.002 -0.299 0.281 RESID 65 (E): -1.750 -0.452 ----- -4.284 -3.629 -0.318 RESID 66 (Q): 1.201 -0.107 ----- -2.647 -2.835 -0.475 RESID 67 (D): -0.008 -0.179 ----- -1.377 0.443 -0.702 RESID 68 (V): -2.465 -0.409 ----- -1.759 -2.765 -0.262 RESID 69 (Q): -2.442 -0.155 ----- -2.530 -2.914 -0.779 RESID 70 (K): 0.558 -0.179 ----- -2.877 -2.261 0.281 RESID 71 (A): 3.436 -0.458 ----- -1.700 -2.803 0.445 RESID 72 (L): -3.909 -0.117 ----- -3.124 -2.782 -0.364 RESID 73 (E): -0.066 0.153 ----- -3.106 -2.307 -0.668 RESID 74 (K): -0.778 -0.189 ----- -3.821 -3.762 0.217 RESID 75 (H): -0.368 -0.250 ----- 0.219 -0.500 -0.892 RESID 76 (R): 5.709 0.359 ----- -1.753 4.720 0.215 RESID 77 (M): -1.763 0.127 ----- -3.277 -2.400 0.240 RESID 78 (Y): 1.999 -0.096 ----- -1.396 -4.065 0.072 RESID 79 (M): 3.818 -0.660 ----- -2.674 -0.647 -0.389 RESID 80 (G): 3.255 ----- ----- -1.796 ----- 0.230 RESID 81 (Q): 1.078 -0.382 ----- -2.061 -3.144 0.054 RESID 82 (R): -1.464 -0.022 ----- -3.077 -3.264 -0.365 RESID 84 (V): 3.043 0.152 ----- -2.342 -3.788 0.177 RESID 86 (V): -4.464 0.319 ----- -3.459 0.201 ----- RESID 87 (Y): -4.457 -0.247 ----- -3.652 -2.817 0.377 RESID 88 (E): 0.934 -0.163 ----- -3.060 -2.518 0.032 RESID 89 (I): 2.341 -0.101 ----- -2.751 -4.136 0.208 RESID 90 (N): 4.587 -0.187 ----- -2.760 -2.830 0.516 RESID 91 (N): -0.716 -0.039 ----- -2.088 -1.743 -0.013 RESID 92 (E): -0.372 0.041 ----- -3.281 -2.228 0.341 RESID 93 (D): 1.929 -0.231 ----- -1.955 -2.838 -0.130 RESID 94 (V): 0.009 -0.426 ----- -1.870 -2.588 0.021 RESID 95 (D): -0.277 -0.133 ----- -2.690 -2.036 0.719 RESID 96 (A): -1.671 -0.219 ----- -2.269 -2.808 -0.028 RESID 97 (L): 0.641 -0.044 ----- -2.506 -2.558 -0.015 RESID 98 (M): 1.214 0.026 ----- -3.771 -3.704 0.736 RESID 99 (K): -0.377 -0.032 ----- -3.124 -2.183 0.324 RESID 100 (S): 0.090 0.011 ----- -3.254 -2.124 -0.177 RESID 101 (L): 1.210 -0.418 ----- -1.067 -2.630 -0.394 RESID 102 (Q): -2.577 -0.057 ----- -2.758 -1.216 -0.487 RESID 103 (V): -3.993 0.135 ----- -2.479 1.412 0.114 RESID 104 (K): 1.773 0.126 ----- -3.629 -2.209 0.644 RESID 105 (S): -2.910 -0.140 ----- -2.510 -0.069 -0.080 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 101 Average Difference: 0.071 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 95 Average Difference: 0.096 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.761 ppm Count: 102 Average Difference: 2.530 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 3.251 ppm Count: 96 Average Difference: 2.618 +/- 1.938 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 100 Average Difference: -0.047 +/- 0.523 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.588 3.279 RESID 2 (S): HA 4.707 4.707 5.190 -0.483 RESID 2 (S): CA 55.678 55.678 57.716 -2.038 RESID 2 (S): CB 61.009 61.009 66.887 -5.878 RESID 2 (S): H 8.195 8.195 8.376 -0.181 RESID 3 (K): N 123.188 123.188 121.248 1.940 RESID 3 (K): CA 53.708 53.708 56.175 -2.467 RESID 3 (K): CB 30.374 30.374 33.859 -3.485 RESID 3 (K): H 8.427 8.427 8.785 -0.358 RESID 4 (L): N 123.342 123.342 123.686 -0.344 RESID 4 (L): HA 4.204 4.204 4.858 -0.654 RESID 4 (L): CA 52.990 52.990 54.659 -1.669 RESID 4 (L): CB 39.667 39.667 44.208 -4.541 RESID 4 (L): H 8.311 8.311 8.554 -0.243 RESID 5 (E): N 120.431 120.431 118.082 2.349 RESID 5 (E): HA 4.157 4.157 4.530 -0.373 RESID 5 (E): CA 54.230 54.230 56.163 -1.933 RESID 5 (E): CB 27.847 27.847 30.927 -3.080 RESID 5 (E): H 8.321 8.321 8.587 -0.266 RESID 6 (E): N 120.027 120.027 119.821 0.206 RESID 6 (E): HA 4.191 4.191 4.456 -0.265 RESID 6 (E): CA 53.842 53.842 55.974 -2.132 RESID 6 (E): CB 27.723 27.723 32.964 -5.241 RESID 6 (E): H 8.177 8.177 7.902 0.275 RESID 7 (E): N 121.663 121.663 119.808 1.855 RESID 7 (E): HA 4.191 4.191 4.473 -0.282 RESID 7 (E): CA 53.679 53.679 56.832 -3.153 RESID 7 (E): CB 27.548 27.548 30.315 -2.767 RESID 7 (E): H 8.228 8.228 8.920 -0.692 RESID 8 (V): N 120.733 120.733 117.000 3.733 RESID 8 (V): HA 4.086 4.086 4.371 -0.285 RESID 8 (V): CA 59.139 59.139 60.260 -1.121 RESID 8 (V): CB 30.700 30.700 33.117 -2.417 RESID 8 (V): H 8.102 8.102 7.565 0.537 RESID 9 (D): N 124.190 124.190 120.259 3.931 RESID 9 (D): HA 4.557 4.557 4.594 -0.037 RESID 9 (D): CA 51.180 51.180 54.407 -3.227 RESID 9 (D): CB 38.781 38.781 42.235 -3.454 RESID 9 (D): H 8.313 8.313 8.436 -0.123 RESID 10 (D): N 120.966 120.966 120.271 0.695 RESID 10 (D): HA 4.379 4.379 4.418 -0.039 RESID 10 (D): CA 51.555 51.555 54.166 -2.611 RESID 10 (D): CB 39.138 39.138 39.493 -0.355 RESID 10 (D): H 8.106 8.106 8.445 -0.339 RESID 11 (V): N 119.321 119.321 120.364 -1.043 RESID 11 (V): HA 3.919 3.919 4.082 -0.163 RESID 11 (V): CA 58.721 58.721 61.331 -2.610 RESID 11 (V): CB 31.300 31.300 32.950 -1.650 RESID 11 (V): H 7.528 7.528 7.402 0.126 RESID 12 (F): N 125.723 125.723 129.880 -4.157 RESID 12 (F): HA 4.586 4.586 4.631 -0.045 RESID 12 (F): CA 53.764 53.764 55.735 -1.971 RESID 12 (F): CB 37.698 37.698 37.125 0.573 RESID 12 (F): H 8.573 8.573 8.494 0.079 RESID 13 (L): N 123.923 123.923 121.174 2.749 RESID 13 (L): HA 5.232 5.232 5.292 -0.060 RESID 13 (L): CA 51.361 51.361 53.797 -2.436 RESID 13 (L): CB 44.651 44.651 46.207 -1.556 RESID 13 (L): H 8.794 8.794 7.565 1.229 RESID 14 (I): N 114.563 114.563 118.555 -3.992 RESID 14 (I): HA 4.891 4.891 5.046 -0.155 RESID 14 (I): CA 55.381 55.381 58.744 -3.363 RESID 14 (I): CB 39.318 39.318 42.749 -3.431 RESID 14 (I): H 8.316 8.316 8.934 -0.618 RESID 15 (R): N 122.555 122.555 120.984 1.571 RESID 15 (R): HA 5.334 5.334 5.405 -0.071 RESID 15 (R): CA 51.293 51.293 54.123 -2.830 RESID 15 (R): CB 31.850 31.850 34.562 -2.712 RESID 15 (R): H 9.231 9.231 9.135 0.096 RESID 16 (A): N 127.755 127.755 129.172 -1.417 RESID 16 (A): HA 5.696 5.696 5.414 0.282 RESID 16 (A): CA 46.775 46.775 50.096 -3.321 RESID 16 (A): CB 18.337 18.337 22.088 -3.751 RESID 16 (A): H 9.005 9.005 8.633 0.372 RESID 17 (Q): N 121.076 121.076 119.990 1.086 RESID 17 (Q): HA 5.135 5.135 5.217 -0.082 RESID 17 (Q): CA 51.832 51.832 53.601 -1.769 RESID 17 (Q): CB 30.738 30.738 32.897 -2.159 RESID 17 (Q): H 9.557 9.557 8.896 0.661 RESID 18 (G): N 110.950 110.950 108.052 2.898 RESID 18 (G): CA 42.822 42.822 45.231 -2.409 RESID 18 (G): H 8.294 8.294 8.699 -0.405 RESID 19 (L): N 118.809 118.809 122.840 -4.031 RESID 19 (L): HA 4.032 4.032 4.736 -0.704 RESID 19 (L): CA 50.705 50.705 51.731 -1.026 RESID 19 (L): CB 37.568 37.568 42.755 -5.187 RESID 19 (L): H 8.292 8.292 7.633 0.659 RESID 20 (P): HA 4.292 4.292 4.500 -0.208 RESID 20 (P): CA 60.101 60.101 62.694 -2.592 RESID 20 (P): CB 29.199 29.199 32.390 -3.191 RESID 21 (W): N 124.383 124.383 120.461 3.922 RESID 21 (W): HA 4.690 4.690 4.301 0.389 RESID 21 (W): CA 56.237 56.237 58.469 -2.232 RESID 21 (W): CB 25.965 25.965 29.094 -3.129 RESID 21 (W): H 8.527 8.527 8.378 0.149 RESID 22 (S): N 109.532 109.532 117.891 -8.359 RESID 22 (S): HA 4.099 4.099 4.394 -0.295 RESID 22 (S): CA 54.162 54.162 58.283 -4.121 RESID 22 (S): CB 60.334 60.334 61.464 -1.130 RESID 22 (S): H 7.436 7.436 8.592 -1.156 RESID 23 (C): N 119.744 119.744 120.987 -1.243 RESID 23 (C): HA 4.466 4.466 4.426 0.040 RESID 23 (C): CA 55.975 55.975 58.639 -2.663 RESID 23 (C): CB 25.489 25.489 28.575 -3.086 RESID 23 (C): H 7.221 7.221 7.854 -0.633 RESID 24 (T): N 115.371 115.371 116.821 -1.450 RESID 24 (T): HA 4.697 4.697 4.377 0.320 RESID 24 (T): CA 57.172 57.172 60.352 -3.180 RESID 24 (T): CB 56.222 56.222 70.252 -14.030 RESID 24 (T): H 9.082 9.082 8.224 0.858 RESID 25 (M): N 118.539 118.539 119.413 -0.874 RESID 25 (M): HA 4.161 4.161 4.187 -0.026 RESID 25 (M): CA 57.241 57.241 59.174 -1.933 RESID 25 (M): CB 29.452 29.452 32.021 -2.569 RESID 25 (M): H 8.794 8.794 8.703 0.091 RESID 26 (E): N 118.967 118.967 120.022 -1.055 RESID 26 (E): HA 3.802 3.802 3.954 -0.152 RESID 26 (E): CA 57.247 57.247 60.137 -2.890 RESID 26 (E): CB 26.663 26.663 29.053 -2.390 RESID 26 (E): H 8.462 8.462 8.761 -0.299 RESID 27 (D): N 118.711 118.711 116.239 2.472 RESID 27 (D): HA 4.299 4.299 4.455 -0.156 RESID 27 (D): CA 55.071 55.071 57.053 -1.982 RESID 27 (D): CB 38.656 38.656 40.668 -2.012 RESID 27 (D): H 7.812 7.812 8.022 -0.210 RESID 28 (V): N 120.825 120.825 117.707 3.118 RESID 28 (V): HA 3.444 3.444 4.175 -0.731 RESID 28 (V): CA 64.841 64.841 62.857 1.984 RESID 28 (V): CB 29.052 29.052 33.395 -4.343 RESID 28 (V): H 7.528 7.528 7.628 -0.100 RESID 29 (L): N 120.586 120.586 122.663 -2.077 RESID 29 (L): HA 3.778 3.778 4.091 -0.313 RESID 29 (L): CA 55.982 55.982 58.442 -2.460 RESID 29 (L): CB 38.954 38.954 41.818 -2.864 RESID 29 (L): H 8.399 8.399 8.738 -0.339 RESID 30 (N): N 114.059 114.059 117.052 -2.993 RESID 30 (N): HA 4.398 4.398 4.457 -0.059 RESID 30 (N): CA 52.480 52.480 55.471 -2.991 RESID 30 (N): CB 36.132 36.132 37.807 -1.675 RESID 30 (N): H 8.156 8.156 7.999 0.157 RESID 31 (F): N 123.816 123.816 121.068 2.748 RESID 31 (F): HA 4.127 4.127 4.194 -0.067 RESID 31 (F): CA 58.819 58.819 60.562 -1.743 RESID 31 (F): CB 37.176 37.176 39.480 -2.304 RESID 31 (F): H 8.033 8.033 7.769 0.264 RESID 32 (F): N 115.681 115.681 115.989 -0.308 RESID 32 (F): HA 4.653 4.653 4.647 0.006 RESID 32 (F): CA 54.039 54.039 55.691 -1.652 RESID 32 (F): CB 35.047 35.047 36.703 -1.656 RESID 32 (F): H 7.622 7.622 8.448 -0.826 RESID 33 (S): N 113.797 113.797 115.913 -2.116 RESID 33 (S): HA 4.111 4.111 4.464 -0.353 RESID 33 (S): CA 59.041 59.041 59.447 -0.406 RESID 33 (S): CB 60.339 60.339 63.410 -3.071 RESID 33 (S): H 6.834 6.834 7.663 -0.829 RESID 34 (D): N 119.155 119.155 119.568 -0.413 RESID 34 (D): HA 4.581 4.581 4.828 -0.247 RESID 34 (D): CA 51.606 51.606 53.536 -1.930 RESID 34 (D): CB 37.727 37.727 41.418 -3.691 RESID 34 (D): H 8.717 8.717 8.406 0.311 RESID 35 (C): N 117.269 117.269 115.388 1.881 RESID 35 (C): HA 4.508 4.508 4.778 -0.270 RESID 35 (C): CA 54.961 54.961 55.828 -0.867 RESID 35 (C): CB 27.986 27.986 30.526 -2.540 RESID 35 (C): H 8.009 8.009 7.360 0.649 RESID 36 (R): N 123.980 123.980 121.370 2.610 RESID 36 (R): HA 4.289 4.289 4.632 -0.343 RESID 36 (R): CA 52.728 52.728 55.224 -2.496 RESID 36 (R): CB 26.279 26.279 31.422 -5.143 RESID 36 (R): H 8.666 8.666 8.546 0.121 RESID 37 (I): N 128.014 128.014 125.227 2.787 RESID 37 (I): HA 4.211 4.211 4.369 -0.158 RESID 37 (I): CA 58.579 58.579 61.547 -2.968 RESID 37 (I): CB 36.026 36.026 39.155 -3.129 RESID 37 (I): H 8.084 8.084 8.608 -0.524 RESID 38 (R): N 133.264 133.264 128.640 4.624 RESID 38 (R): HA 3.845 3.845 4.161 -0.316 RESID 38 (R): CA 54.767 54.767 57.148 -2.381 RESID 38 (R): CB 27.829 27.829 30.247 -2.418 RESID 38 (R): H 8.662 8.662 8.615 0.047 RESID 39 (N): N 117.723 117.723 119.502 -1.779 RESID 39 (N): HA 4.182 4.182 4.405 -0.223 RESID 39 (N): CA 51.702 51.702 54.473 -2.771 RESID 39 (N): CB 34.846 34.846 37.723 -2.877 RESID 39 (N): H 8.992 8.992 9.122 -0.130 RESID 40 (G): N 108.314 108.314 108.148 0.166 RESID 40 (G): CA 44.283 44.283 46.736 -2.453 RESID 40 (G): H 7.949 7.949 8.618 -0.669 RESID 41 (E): N 124.398 124.398 121.365 3.033 RESID 41 (E): HA 3.812 3.812 4.535 -0.723 RESID 41 (E): CA 56.741 56.741 56.850 -0.109 RESID 41 (E): CB 26.718 26.718 30.830 -4.112 RESID 41 (E): H 9.235 9.235 8.044 1.191 RESID 42 (N): N 113.155 113.155 119.738 -6.583 RESID 42 (N): HA 4.507 4.507 4.638 -0.131 RESID 42 (N): CA 51.901 51.901 54.594 -2.693 RESID 42 (N): CB 36.065 36.065 38.763 -2.698 RESID 42 (N): H 7.523 7.523 7.787 -0.264 RESID 43 (G): N 109.898 109.898 105.743 4.155 RESID 43 (G): CA 42.561 42.561 44.508 -1.947 RESID 43 (G): H 8.131 8.131 8.165 -0.034 RESID 44 (I): N 119.116 119.116 123.073 -3.957 RESID 44 (I): HA 3.777 3.777 4.393 -0.616 RESID 44 (I): CA 58.280 58.280 62.471 -4.191 RESID 44 (I): CB 36.145 36.145 38.161 -2.016 RESID 44 (I): H 6.715 6.715 7.576 -0.861 RESID 45 (H): N 124.064 124.064 129.589 -5.525 RESID 45 (H): HA 4.883 4.883 4.919 -0.036 RESID 45 (H): CA 49.681 49.681 54.683 -5.002 RESID 45 (H): CB 25.934 25.934 31.147 -5.213 RESID 45 (H): H 8.493 8.493 9.402 -0.909 RESID 46 (F): N 123.886 123.886 123.750 0.136 RESID 46 (F): HA 4.563 4.563 4.764 -0.201 RESID 46 (F): CA 57.122 57.122 55.954 1.168 RESID 46 (F): CB 36.299 36.299 39.485 -3.186 RESID 46 (F): H 9.014 9.014 8.361 0.653 RESID 47 (L): N 124.343 124.343 125.246 -0.903 RESID 47 (L): HA 4.504 4.504 4.536 -0.032 RESID 47 (L): CA 51.885 51.885 53.978 -2.093 RESID 47 (L): CB 38.896 38.896 41.450 -2.554 RESID 47 (L): H 8.066 8.066 8.842 -0.776 RESID 48 (L): N 122.809 122.809 122.790 0.019 RESID 48 (L): HA 4.825 4.825 4.661 0.164 RESID 48 (L): CA 50.930 50.930 53.088 -2.158 RESID 48 (L): CB 41.655 41.655 45.901 -4.246 RESID 48 (L): H 8.754 8.754 8.118 0.636 RESID 49 (N): N 119.420 119.420 118.143 1.277 RESID 49 (N): HA 4.791 4.791 4.830 -0.039 RESID 49 (N): CA 48.595 48.595 52.981 -4.386 RESID 49 (N): CB 36.735 36.735 39.567 -2.832 RESID 49 (N): H 8.757 8.757 8.217 0.540 RESID 50 (R): N 119.367 119.367 117.469 1.898 RESID 50 (R): HA 4.026 4.026 4.166 -0.140 RESID 50 (R): CA 55.918 55.918 58.191 -2.273 RESID 50 (R): CB 27.194 27.194 29.675 -2.481 RESID 50 (R): H 8.618 8.618 8.763 -0.145 RESID 51 (D): N 116.650 116.650 116.899 -0.249 RESID 51 (D): HA 4.585 4.585 4.715 -0.130 RESID 51 (D): CA 51.280 51.280 53.545 -2.265 RESID 51 (D): CB 38.544 38.544 40.484 -1.940 RESID 51 (D): H 7.577 7.577 7.499 0.078 RESID 52 (G): N 107.719 107.719 108.428 -0.709 RESID 52 (G): CA 43.341 43.341 45.803 -2.462 RESID 52 (G): H 8.171 8.171 8.107 0.064 RESID 53 (K): N 119.174 119.174 119.040 0.134 RESID 53 (K): HA 4.419 4.419 4.567 -0.148 RESID 53 (K): CA 51.788 51.788 54.713 -2.925 RESID 53 (K): CB 30.976 30.976 32.188 -1.212 RESID 53 (K): H 7.750 7.750 7.948 -0.198 RESID 54 (R): N 121.126 121.126 123.813 -2.687 RESID 54 (R): HA 4.169 4.169 4.370 -0.201 RESID 54 (R): CA 54.949 54.949 57.053 -2.104 RESID 54 (R): CB 28.054 28.054 31.730 -3.676 RESID 54 (R): H 8.570 8.570 8.580 -0.010 RESID 55 (R): N 121.856 121.856 118.630 3.226 RESID 55 (R): HA 4.041 4.041 4.599 -0.558 RESID 55 (R): CA 53.172 53.172 55.048 -1.876 RESID 55 (R): CB 29.692 29.692 33.217 -3.525 RESID 55 (R): H 8.352 8.352 7.927 0.425 RESID 56 (G): N 108.554 108.554 107.902 0.652 RESID 56 (G): CA 43.461 43.461 44.346 -0.885 RESID 56 (G): H 8.683 8.683 8.783 -0.100 RESID 57 (D): N 117.136 117.136 117.378 -0.242 RESID 57 (D): HA 5.757 5.757 5.548 0.209 RESID 57 (D): CA 49.244 49.244 52.744 -3.500 RESID 57 (D): CB 41.265 41.265 44.369 -3.104 RESID 57 (D): H 8.018 8.018 7.456 0.562 RESID 58 (A): N 122.425 122.425 120.690 1.735 RESID 58 (A): HA 5.105 5.105 4.853 0.252 RESID 58 (A): CA 48.358 48.358 50.730 -2.372 RESID 58 (A): CB 19.444 19.444 22.863 -3.418 RESID 58 (A): H 9.137 9.137 8.372 0.765 RESID 59 (L): N 121.454 121.454 120.835 0.619 RESID 59 (L): HA 5.247 5.247 5.180 0.067 RESID 59 (L): CA 50.358 50.358 53.843 -3.485 RESID 59 (L): CB 42.166 42.166 43.687 -1.521 RESID 59 (L): H 8.604 8.604 8.769 -0.165 RESID 60 (I): N 123.974 123.974 121.321 2.653 RESID 60 (I): HA 4.838 4.838 4.736 0.102 RESID 60 (I): CA 57.384 57.384 58.937 -1.553 RESID 60 (I): CB 38.147 38.147 39.447 -1.300 RESID 60 (I): H 9.081 9.081 9.192 -0.111 RESID 61 (E): N 126.177 126.177 127.249 -1.072 RESID 61 (E): HA 4.545 4.545 4.559 -0.014 RESID 61 (E): CA 52.464 52.464 56.130 -3.666 RESID 61 (E): CB 29.517 29.517 30.694 -1.177 RESID 61 (E): H 8.832 8.832 8.742 0.090 RESID 62 (M): N 121.191 121.191 126.619 -5.428 RESID 62 (M): HA 5.131 5.131 4.796 0.335 RESID 62 (M): CA 49.938 49.938 54.442 -4.504 RESID 62 (M): CB 30.874 30.874 35.432 -4.558 RESID 62 (M): H 8.854 8.854 8.462 0.392 RESID 63 (E): N 117.598 117.598 123.065 -5.467 RESID 63 (E): HA 4.071 4.071 4.209 -0.138 RESID 63 (E): CA 57.155 57.155 58.151 -0.996 RESID 63 (E): CB 28.080 28.080 30.621 -2.541 RESID 63 (E): H 8.092 8.092 8.966 -0.874 RESID 64 (S): N 109.627 109.627 111.821 -2.194 RESID 64 (S): HA 4.113 4.113 4.038 0.075 RESID 64 (S): CA 54.607 54.607 56.591 -1.984 RESID 64 (S): CB 65.273 65.273 65.519 -0.246 RESID 64 (S): H 7.710 7.710 7.592 0.118 RESID 65 (E): N 121.394 121.394 121.861 -0.467 RESID 65 (E): HA 3.485 3.485 4.061 -0.576 RESID 65 (E): CA 56.100 56.100 60.072 -3.972 RESID 65 (E): CB 26.282 26.282 29.704 -3.422 RESID 65 (E): H 8.364 8.364 8.705 -0.341 RESID 66 (Q): N 118.987 118.987 116.985 2.002 RESID 66 (Q): HA 3.902 3.902 3.988 -0.086 RESID 66 (Q): CA 56.438 56.438 59.745 -3.307 RESID 66 (Q): CB 25.394 25.394 28.220 -2.826 RESID 66 (Q): H 7.979 7.979 8.628 -0.649 RESID 67 (D): N 118.539 118.539 118.415 0.124 RESID 67 (D): HA 4.334 4.334 4.490 -0.156 RESID 67 (D): CA 55.727 55.727 57.013 -1.286 RESID 67 (D): CB 41.607 41.607 40.865 0.742 RESID 67 (D): H 7.325 7.325 7.647 -0.322 RESID 68 (V): N 119.502 119.502 121.424 -1.922 RESID 68 (V): HA 3.175 3.175 3.674 -0.499 RESID 68 (V): CA 64.830 64.830 66.162 -1.332 RESID 68 (V): CB 28.834 28.834 31.655 -2.821 RESID 68 (V): H 7.165 7.165 7.266 -0.101 RESID 69 (Q): N 115.899 115.899 118.297 -2.398 RESID 69 (Q): HA 3.734 3.734 3.971 -0.237 RESID 69 (Q): CA 56.404 56.404 58.837 -2.433 RESID 69 (Q): CB 25.212 25.212 27.973 -2.761 RESID 69 (Q): H 7.718 7.718 8.600 -0.882 RESID 70 (K): N 118.403 118.403 118.804 -0.401 RESID 70 (K): HA 3.928 3.928 3.997 -0.069 RESID 70 (K): CA 55.937 55.937 59.398 -3.461 RESID 70 (K): CB 29.946 29.946 32.069 -2.123 RESID 70 (K): H 7.767 7.767 7.534 0.233 RESID 71 (A): N 124.650 124.650 121.132 3.518 RESID 71 (A): HA 4.027 4.027 4.170 -0.143 RESID 71 (A): CA 52.743 52.743 54.733 -1.990 RESID 71 (A): CB 16.114 16.114 18.273 -2.159 RESID 71 (A): H 8.160 8.160 7.304 0.856 RESID 72 (L): N 116.557 116.557 118.675 -2.118 RESID 72 (L): HA 3.794 3.794 3.894 -0.100 RESID 72 (L): CA 54.664 54.664 57.301 -2.637 RESID 72 (L): CB 38.833 38.833 41.409 -2.576 RESID 72 (L): H 8.055 8.055 7.815 0.240 RESID 73 (E): N 117.807 117.807 118.554 -0.747 RESID 73 (E): HA 4.090 4.090 3.909 0.181 RESID 73 (E): CA 55.462 55.462 58.983 -3.521 RESID 73 (E): CB 26.806 26.806 29.391 -2.585 RESID 73 (E): H 7.369 7.369 8.417 -1.048 RESID 74 (K): N 116.715 116.715 115.292 1.423 RESID 74 (K): HA 4.192 4.192 4.680 -0.488 RESID 74 (K): CA 51.741 51.741 55.245 -3.503 RESID 74 (K): CB 28.464 28.464 31.216 -2.752 RESID 74 (K): H 7.805 7.805 7.343 0.462 RESID 75 (H): N 117.177 117.177 119.792 -2.615 RESID 75 (H): HA 4.328 4.328 4.448 -0.120 RESID 75 (H): CA 55.811 55.811 57.877 -2.066 RESID 75 (H): CB 29.583 29.583 29.514 0.069 RESID 75 (H): H 7.184 7.184 8.322 -1.138 RESID 76 (R): N 121.753 121.753 118.907 2.846 RESID 76 (R): HA 4.306 4.306 4.366 -0.060 RESID 76 (R): CA 55.719 55.719 55.126 0.593 RESID 76 (R): CB 33.288 33.288 29.204 4.084 RESID 76 (R): H 9.042 9.042 8.511 0.531 RESID 77 (M): N 117.206 117.206 119.666 -2.460 RESID 77 (M): HA 4.598 4.598 4.571 0.027 RESID 77 (M): CA 52.590 52.590 55.720 -3.130 RESID 77 (M): CB 31.234 31.234 34.234 -3.000 RESID 77 (M): H 7.835 7.835 7.841 -0.006 RESID 78 (Y): N 117.960 117.960 115.619 2.341 RESID 78 (Y): HA 4.602 4.602 4.713 -0.112 RESID 78 (Y): CA 56.028 56.028 57.523 -1.494 RESID 78 (Y): CB 37.334 37.334 42.054 -4.721 RESID 78 (Y): H 8.359 8.359 8.276 0.083 RESID 79 (M): N 124.673 124.673 119.712 4.961 RESID 79 (M): HA 4.325 4.325 4.873 -0.548 RESID 79 (M): CA 52.338 52.338 55.065 -2.727 RESID 79 (M): CB 31.907 31.907 34.085 -2.178 RESID 79 (M): H 8.642 8.642 8.908 -0.266 RESID 80 (G): N 115.191 115.191 109.056 6.135 RESID 80 (G): CA 44.426 44.426 44.438 -0.012 RESID 80 (G): H 8.709 8.709 8.036 0.673 RESID 81 (Q): N 121.981 121.981 121.220 0.761 RESID 81 (Q): HA 4.147 4.147 4.360 -0.213 RESID 81 (Q): CA 53.557 53.557 55.439 -1.882 RESID 81 (Q): CB 26.736 26.736 28.671 -1.935 RESID 81 (Q): H 8.598 8.598 8.404 0.194 RESID 82 (R): N 118.652 118.652 119.800 -1.148 RESID 82 (R): HA 4.500 4.500 4.481 0.019 RESID 82 (R): CA 51.593 51.593 54.991 -3.398 RESID 82 (R): CB 29.507 29.507 33.039 -3.532 RESID 82 (R): H 7.660 7.660 7.343 0.317 RESID 84 (V): N 125.216 125.216 121.302 3.914 RESID 84 (V): HA 4.318 4.318 4.057 0.261 RESID 84 (V): CA 58.647 58.647 61.217 -2.570 RESID 84 (V): CB 31.015 31.015 32.772 -1.757 RESID 84 (V): H 8.222 8.222 7.594 0.628 RESID 86 (V): N 120.000 120.000 124.143 -4.143 RESID 86 (V): HA 4.807 4.807 5.296 -0.489 RESID 86 (V): CA 58.928 58.928 60.485 -1.557 RESID 86 (V): CB 33.201 33.201 35.712 -2.511 RESID 87 (Y): N 120.377 120.377 124.220 -3.843 RESID 87 (Y): HA 4.624 4.624 4.866 -0.242 RESID 87 (Y): CA 53.444 53.444 56.462 -3.018 RESID 87 (Y): CB 40.105 40.105 43.390 -3.285 RESID 87 (Y): H 8.731 8.731 8.837 -0.106 RESID 88 (E): N 122.304 122.304 121.740 0.564 RESID 88 (E): HA 4.350 4.350 4.593 -0.243 RESID 88 (E): CA 53.640 53.640 55.919 -2.279 RESID 88 (E): CB 28.430 28.430 30.112 -1.682 RESID 88 (E): H 8.873 8.873 8.806 0.067 RESID 89 (I): N 125.082 125.082 122.994 2.088 RESID 89 (I): HA 4.258 4.258 4.102 0.156 RESID 89 (I): CA 55.831 55.831 60.218 -4.387 RESID 89 (I): CB 34.985 34.985 37.914 -2.929 RESID 89 (I): H 7.983 7.983 8.284 -0.301 RESID 90 (N): N 126.142 126.142 122.255 3.887 RESID 90 (N): HA 4.591 4.591 4.784 -0.193 RESID 90 (N): CA 50.615 50.615 52.163 -1.548 RESID 90 (N): CB 36.638 36.638 39.576 -2.938 RESID 90 (N): H 8.890 8.890 8.291 0.599 RESID 91 (N): N 121.333 121.333 121.419 -0.086 RESID 91 (N): HA 4.296 4.296 4.314 -0.018 RESID 91 (N): CA 53.950 53.950 56.367 -2.417 RESID 91 (N): CB 36.305 36.305 38.440 -2.135 RESID 91 (N): H 8.867 8.867 9.022 -0.155 RESID 92 (E): N 117.848 117.848 117.055 0.793 RESID 92 (E): HA 4.092 4.092 4.076 0.016 RESID 92 (E): CA 55.551 55.551 58.526 -2.975 RESID 92 (E): CB 26.767 26.767 29.047 -2.280 RESID 92 (E): H 8.869 8.869 8.447 0.422 RESID 93 (D): N 118.819 118.819 117.745 1.074 RESID 93 (D): HA 4.652 4.652 4.863 -0.211 RESID 93 (D): CA 52.137 52.137 53.023 -0.886 RESID 93 (D): CB 39.522 39.522 41.290 -1.768 RESID 93 (D): H 7.965 7.965 7.971 -0.006 RESID 94 (V): N 120.480 120.480 120.099 0.381 RESID 94 (V): HA 3.274 3.274 3.916 -0.642 RESID 94 (V): CA 64.179 64.179 65.413 -1.234 RESID 94 (V): CB 29.477 29.477 32.655 -3.178 RESID 94 (V): H 7.406 7.406 7.924 -0.518 RESID 95 (D): N 119.806 119.806 120.225 -0.419 RESID 95 (D): HA 4.155 4.155 4.268 -0.113 RESID 95 (D): CA 55.216 55.216 57.918 -2.702 RESID 95 (D): CB 38.627 38.627 40.459 -1.831 RESID 95 (D): H 8.342 8.342 7.728 0.614 RESID 96 (A): N 119.946 119.946 120.509 -0.563 RESID 96 (A): HA 3.926 3.926 4.168 -0.242 RESID 96 (A): CA 52.140 52.140 54.453 -2.312 RESID 96 (A): CB 15.676 15.676 18.489 -2.813 RESID 96 (A): H 8.162 8.162 8.140 0.022 RESID 97 (L): N 119.391 119.391 120.398 -1.007 RESID 97 (L): HA 3.985 3.985 4.048 -0.063 RESID 97 (L): CA 54.831 54.831 57.648 -2.817 RESID 97 (L): CB 39.438 39.438 41.702 -2.264 RESID 97 (L): H 7.679 7.679 7.242 0.437 RESID 98 (M): N 118.055 118.055 114.739 3.316 RESID 98 (M): HA 4.128 4.128 4.060 0.068 RESID 98 (M): CA 54.606 54.606 58.155 -3.549 RESID 98 (M): CB 27.902 27.902 31.915 -4.013 RESID 98 (M): H 8.504 8.504 8.319 0.185 RESID 99 (K): N 119.351 119.351 115.823 3.528 RESID 99 (K): HA 3.971 3.971 4.338 -0.367 RESID 99 (K): CA 56.301 56.301 57.180 -0.879 RESID 99 (K): CB 29.692 29.692 32.635 -2.943 RESID 99 (K): H 7.986 7.986 7.532 0.454 RESID 100 (S): N 114.964 114.964 115.752 -0.788 RESID 100 (S): HA 4.268 4.268 4.243 0.025 RESID 100 (S): CA 57.764 57.764 61.159 -3.395 RESID 100 (S): CB 60.753 60.753 63.481 -2.728 RESID 100 (S): H 7.711 7.711 7.929 -0.218 RESID 101 (L): N 120.679 120.679 119.695 0.984 RESID 101 (L): HA 4.160 4.160 3.986 0.174 RESID 101 (L): CA 52.893 52.893 56.636 -3.744 RESID 101 (L): CB 39.541 39.541 41.971 -2.429 RESID 101 (L): H 7.405 7.405 7.506 -0.101 RESID 102 (Q): N 117.646 117.646 117.014 0.632 RESID 102 (Q): HA 4.195 4.195 4.249 -0.054 RESID 102 (Q): CA 53.360 53.360 55.620 -2.260 RESID 102 (Q): CB 26.480 26.480 27.159 -0.679 RESID 102 (Q): H 7.588 7.588 8.227 -0.639 RESID 103 (V): N 120.269 120.269 120.419 -0.150 RESID 103 (V): HA 4.015 4.015 4.236 -0.221 RESID 103 (V): CA 59.755 59.755 61.763 -2.008 RESID 103 (V): CB 30.579 30.579 31.123 -0.544 RESID 103 (V): H 7.839 7.839 7.643 0.196 RESID 104 (K): N 125.201 125.201 127.554 -2.353 RESID 104 (K): HA 4.343 4.343 4.504 -0.161 RESID 104 (K): CA 53.348 53.348 55.933 -2.585 RESID 104 (K): CB 30.634 30.634 32.615 -1.982 RESID 104 (K): H 8.364 8.364 8.579 -0.215 RESID 105 (S): N 117.664 117.664 114.910 2.754 RESID 105 (S): HA 4.401 4.401 4.822 -0.421 RESID 105 (S): CA 55.611 55.611 57.498 -1.887 RESID 105 (S): CB 61.286 61.286 64.922 -3.636 RESID 105 (S): H 8.354 8.354 8.133 0.221 N HA C CA CB H RESID 3 (K): 1.940 ----- ----- -2.467 -3.485 -0.358 RESID 4 (L): -0.344 -0.654 ----- -1.669 -4.541 -0.243 RESID 5 (E): 2.349 -0.373 ----- -1.933 -3.080 -0.266 RESID 6 (E): 0.206 -0.265 ----- -2.132 -5.241 0.275 RESID 7 (E): 1.855 -0.282 ----- -3.153 -2.767 -0.692 RESID 8 (V): 3.733 -0.285 ----- -1.121 -2.417 0.537 RESID 9 (D): 3.931 -0.037 ----- -3.227 -3.454 -0.123 RESID 10 (D): 0.695 -0.039 ----- -2.611 -0.355 -0.339 RESID 11 (V): -1.043 -0.163 ----- -2.610 -1.650 0.126 RESID 12 (F): -4.157 -0.045 ----- -1.971 0.573 0.079 RESID 13 (L): 2.749 -0.060 ----- -2.436 -1.556 1.229 RESID 14 (I): -3.992 -0.155 ----- -3.363 -3.431 -0.618 RESID 15 (R): 1.571 -0.071 ----- -2.830 -2.712 0.096 RESID 16 (A): -1.417 0.282 ----- -3.321 -3.751 0.372 RESID 17 (Q): 1.086 -0.082 ----- -1.769 -2.159 0.661 RESID 18 (G): 2.898 ----- ----- -2.409 ----- -0.405 RESID 19 (L): -4.031 -0.704 ----- -1.026 -5.187 0.659 RESID 20 (P): ----- -0.208 ----- -2.592 -3.191 ----- RESID 21 (W): 3.922 0.389 ----- -2.232 -3.129 0.149 RESID 22 (S): -8.359 -0.295 ----- -4.121 -1.130 -1.156 RESID 23 (C): -1.243 0.040 ----- -2.663 -3.086 -0.633 RESID 24 (T): -1.450 0.320 ----- -3.180 -14.030 0.858 RESID 25 (M): -0.874 -0.026 ----- -1.933 -2.569 0.091 RESID 26 (E): -1.055 -0.152 ----- -2.890 -2.390 -0.299 RESID 27 (D): 2.472 -0.156 ----- -1.982 -2.012 -0.210 RESID 28 (V): 3.118 -0.731 ----- 1.984 -4.343 -0.100 RESID 29 (L): -2.077 -0.313 ----- -2.460 -2.864 -0.339 RESID 30 (N): -2.993 -0.059 ----- -2.991 -1.675 0.157 RESID 31 (F): 2.748 -0.067 ----- -1.743 -2.304 0.264 RESID 32 (F): -0.308 0.006 ----- -1.652 -1.656 -0.826 RESID 33 (S): -2.116 -0.353 ----- -0.406 -3.071 -0.829 RESID 34 (D): -0.413 -0.247 ----- -1.930 -3.691 0.311 RESID 35 (C): 1.881 -0.270 ----- -0.867 -2.540 0.649 RESID 36 (R): 2.610 -0.343 ----- -2.496 -5.143 0.121 RESID 37 (I): 2.787 -0.158 ----- -2.968 -3.129 -0.524 RESID 38 (R): 4.624 -0.316 ----- -2.381 -2.418 0.047 RESID 39 (N): -1.779 -0.223 ----- -2.771 -2.877 -0.130 RESID 40 (G): 0.166 ----- ----- -2.453 ----- -0.669 RESID 41 (E): 3.033 -0.723 ----- -0.109 -4.112 1.191 RESID 42 (N): -6.583 -0.131 ----- -2.693 -2.698 -0.264 RESID 43 (G): 4.155 ----- ----- -1.947 ----- -0.034 RESID 44 (I): -3.957 -0.616 ----- -4.191 -2.016 -0.861 RESID 45 (H): -5.525 -0.036 ----- -5.002 -5.213 -0.909 RESID 46 (F): 0.136 -0.201 ----- 1.168 -3.186 0.653 RESID 47 (L): -0.903 -0.032 ----- -2.093 -2.554 -0.776 RESID 48 (L): 0.019 0.164 ----- -2.158 -4.246 0.636 RESID 49 (N): 1.277 -0.039 ----- -4.386 -2.832 0.540 RESID 50 (R): 1.898 -0.140 ----- -2.273 -2.481 -0.145 RESID 51 (D): -0.249 -0.130 ----- -2.265 -1.940 0.078 RESID 52 (G): -0.709 ----- ----- -2.462 ----- 0.064 RESID 53 (K): 0.134 -0.148 ----- -2.925 -1.212 -0.198 RESID 54 (R): -2.687 -0.201 ----- -2.104 -3.676 -0.010 RESID 55 (R): 3.226 -0.558 ----- -1.876 -3.525 0.425 RESID 56 (G): 0.652 ----- ----- -0.885 ----- -0.100 RESID 57 (D): -0.242 0.209 ----- -3.500 -3.104 0.562 RESID 58 (A): 1.735 0.252 ----- -2.372 -3.418 0.765 RESID 59 (L): 0.619 0.067 ----- -3.485 -1.521 -0.165 RESID 60 (I): 2.653 0.102 ----- -1.553 -1.300 -0.111 RESID 61 (E): -1.072 -0.014 ----- -3.666 -1.177 0.090 RESID 62 (M): -5.428 0.335 ----- -4.504 -4.558 0.392 RESID 63 (E): -5.467 -0.138 ----- -0.996 -2.541 -0.874 RESID 64 (S): -2.194 0.075 ----- -1.984 -0.246 0.118 RESID 65 (E): -0.467 -0.576 ----- -3.972 -3.422 -0.341 RESID 66 (Q): 2.002 -0.086 ----- -3.307 -2.826 -0.649 RESID 67 (D): 0.124 -0.156 ----- -1.286 0.742 -0.322 RESID 68 (V): -1.922 -0.499 ----- -1.332 -2.821 -0.101 RESID 69 (Q): -2.398 -0.237 ----- -2.433 -2.761 -0.882 RESID 70 (K): -0.401 -0.069 ----- -3.461 -2.123 0.233 RESID 71 (A): 3.518 -0.143 ----- -1.990 -2.159 0.856 RESID 72 (L): -2.118 -0.100 ----- -2.637 -2.576 0.240 RESID 73 (E): -0.747 0.181 ----- -3.521 -2.585 -1.048 RESID 74 (K): 1.423 -0.488 ----- -3.503 -2.752 0.462 RESID 75 (H): -2.615 -0.120 ----- -2.066 0.069 -1.138 RESID 76 (R): 2.846 -0.060 ----- 0.593 4.084 0.531 RESID 77 (M): -2.460 0.027 ----- -3.130 -3.000 -0.006 RESID 78 (Y): 2.341 -0.112 ----- -1.494 -4.721 0.083 RESID 79 (M): 4.961 -0.548 ----- -2.727 -2.178 -0.266 RESID 80 (G): 6.135 ----- ----- -0.012 ----- 0.673 RESID 81 (Q): 0.761 -0.213 ----- -1.882 -1.935 0.194 RESID 82 (R): -1.148 0.019 ----- -3.398 -3.532 0.317 RESID 84 (V): 3.914 0.261 ----- -2.570 -1.757 0.628 RESID 86 (V): -4.143 -0.489 ----- -1.557 -2.511 ----- RESID 87 (Y): -3.843 -0.242 ----- -3.018 -3.285 -0.106 RESID 88 (E): 0.564 -0.243 ----- -2.279 -1.682 0.067 RESID 89 (I): 2.088 0.156 ----- -4.387 -2.929 -0.301 RESID 90 (N): 3.887 -0.193 ----- -1.548 -2.938 0.599 RESID 91 (N): -0.086 -0.018 ----- -2.417 -2.135 -0.155 RESID 92 (E): 0.793 0.016 ----- -2.975 -2.280 0.422 RESID 93 (D): 1.074 -0.211 ----- -0.886 -1.768 -0.006 RESID 94 (V): 0.381 -0.642 ----- -1.234 -3.178 -0.518 RESID 95 (D): -0.419 -0.113 ----- -2.702 -1.831 0.614 RESID 96 (A): -0.563 -0.242 ----- -2.312 -2.813 0.022 RESID 97 (L): -1.007 -0.063 ----- -2.817 -2.264 0.437 RESID 98 (M): 3.316 0.068 ----- -3.549 -4.013 0.185 RESID 99 (K): 3.528 -0.367 ----- -0.879 -2.943 0.454 RESID 100 (S): -0.788 0.025 ----- -3.395 -2.728 -0.218 RESID 101 (L): 0.984 0.174 ----- -3.744 -2.429 -0.101 RESID 102 (Q): 0.632 -0.054 ----- -2.260 -0.679 -0.639 RESID 103 (V): -0.150 -0.221 ----- -2.008 -0.544 0.196 RESID 104 (K): -2.353 -0.161 ----- -2.585 -1.982 -0.215 RESID 105 (S): 2.754 -0.421 ----- -1.887 -3.636 0.221 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 101 Average Difference: -0.177 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 95 Average Difference: 0.154 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.590 ppm Count: 102 Average Difference: 2.330 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 3.262 ppm Count: 96 Average Difference: 2.716 +/- 1.817 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 100 Average Difference: 0.008 +/- 0.506 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.682 3.185 RESID 2 (S): HA 4.707 4.707 4.439 0.268 RESID 2 (S): CA 55.678 55.678 58.407 -2.729 RESID 2 (S): CB 61.009 61.009 63.670 -2.662 RESID 2 (S): H 8.195 8.195 8.350 -0.155 RESID 3 (K): N 123.188 123.188 124.007 -0.819 RESID 3 (K): CA 53.708 53.708 56.770 -3.062 RESID 3 (K): CB 30.374 30.374 32.446 -2.072 RESID 3 (K): H 8.427 8.427 8.365 0.062 RESID 4 (L): N 123.342 123.342 121.270 2.072 RESID 4 (L): HA 4.204 4.204 4.639 -0.435 RESID 4 (L): CA 52.990 52.990 54.129 -1.139 RESID 4 (L): CB 39.667 39.667 44.092 -4.425 RESID 4 (L): H 8.311 8.311 7.824 0.487 RESID 5 (E): N 120.431 120.431 118.802 1.629 RESID 5 (E): HA 4.157 4.157 4.491 -0.334 RESID 5 (E): CA 54.230 54.230 55.475 -1.246 RESID 5 (E): CB 27.847 27.847 29.638 -1.791 RESID 5 (E): H 8.321 8.321 8.151 0.170 RESID 6 (E): N 120.027 120.027 121.472 -1.445 RESID 6 (E): HA 4.191 4.191 4.182 0.009 RESID 6 (E): CA 53.842 53.842 56.883 -3.041 RESID 6 (E): CB 27.723 27.723 30.643 -2.920 RESID 6 (E): H 8.177 8.177 8.331 -0.154 RESID 7 (E): N 121.663 121.663 121.467 0.196 RESID 7 (E): HA 4.191 4.191 4.509 -0.318 RESID 7 (E): CA 53.679 53.679 55.814 -2.135 RESID 7 (E): CB 27.548 27.548 29.955 -2.407 RESID 7 (E): H 8.228 8.228 8.723 -0.495 RESID 8 (V): N 120.733 120.733 117.370 3.363 RESID 8 (V): HA 4.086 4.086 4.431 -0.345 RESID 8 (V): CA 59.139 59.139 61.137 -1.998 RESID 8 (V): CB 30.700 30.700 32.749 -2.049 RESID 8 (V): H 8.102 8.102 7.599 0.503 RESID 9 (D): N 124.190 124.190 120.578 3.612 RESID 9 (D): HA 4.557 4.557 4.617 -0.060 RESID 9 (D): CA 51.180 51.180 53.599 -2.419 RESID 9 (D): CB 38.781 38.781 41.820 -3.039 RESID 9 (D): H 8.313 8.313 8.317 -0.004 RESID 10 (D): N 120.966 120.966 120.017 0.949 RESID 10 (D): HA 4.379 4.379 4.572 -0.193 RESID 10 (D): CA 51.555 51.555 53.627 -2.072 RESID 10 (D): CB 39.138 39.138 39.412 -0.274 RESID 10 (D): H 8.106 8.106 8.398 -0.292 RESID 11 (V): N 119.321 119.321 119.173 0.148 RESID 11 (V): HA 3.919 3.919 3.619 0.300 RESID 11 (V): CA 58.721 58.721 62.148 -3.427 RESID 11 (V): CB 31.300 31.300 32.542 -1.242 RESID 11 (V): H 7.528 7.528 7.356 0.172 RESID 12 (F): N 125.723 125.723 121.486 4.237 RESID 12 (F): HA 4.586 4.586 4.822 -0.236 RESID 12 (F): CA 53.764 53.764 56.233 -2.469 RESID 12 (F): CB 37.698 37.698 38.022 -0.324 RESID 12 (F): H 8.573 8.573 8.154 0.419 RESID 13 (L): N 123.923 123.923 122.043 1.880 RESID 13 (L): HA 5.232 5.232 5.433 -0.201 RESID 13 (L): CA 51.361 51.361 53.601 -2.240 RESID 13 (L): CB 44.651 44.651 45.977 -1.326 RESID 13 (L): H 8.794 8.794 8.020 0.774 RESID 14 (I): N 114.563 114.563 115.674 -1.111 RESID 14 (I): HA 4.891 4.891 5.074 -0.183 RESID 14 (I): CA 55.381 55.381 59.020 -3.639 RESID 14 (I): CB 39.318 39.318 43.024 -3.706 RESID 14 (I): H 8.316 8.316 8.836 -0.520 RESID 15 (R): N 122.555 122.555 121.548 1.007 RESID 15 (R): HA 5.334 5.334 5.344 -0.010 RESID 15 (R): CA 51.293 51.293 54.251 -2.958 RESID 15 (R): CB 31.850 31.850 34.722 -2.872 RESID 15 (R): H 9.231 9.231 9.024 0.207 RESID 16 (A): N 127.755 127.755 130.708 -2.953 RESID 16 (A): HA 5.696 5.696 5.297 0.399 RESID 16 (A): CA 46.775 46.775 50.390 -3.615 RESID 16 (A): CB 18.337 18.337 20.843 -2.506 RESID 16 (A): H 9.005 9.005 8.692 0.313 RESID 17 (Q): N 121.076 121.076 124.906 -3.830 RESID 17 (Q): HA 5.135 5.135 4.544 0.591 RESID 17 (Q): CA 51.832 51.832 55.250 -3.418 RESID 17 (Q): CB 30.738 30.738 30.216 0.522 RESID 17 (Q): H 9.557 9.557 8.829 0.728 RESID 18 (G): N 110.950 110.950 107.907 3.043 RESID 18 (G): CA 42.822 42.822 44.908 -2.086 RESID 18 (G): H 8.294 8.294 8.312 -0.018 RESID 19 (L): N 118.809 118.809 122.630 -3.821 RESID 19 (L): HA 4.032 4.032 4.570 -0.538 RESID 19 (L): CA 50.705 50.705 52.218 -1.513 RESID 19 (L): CB 37.568 37.568 42.221 -4.653 RESID 19 (L): H 8.292 8.292 7.678 0.614 RESID 20 (P): HA 4.292 4.292 4.220 0.072 RESID 20 (P): CA 60.101 60.101 62.265 -2.164 RESID 20 (P): CB 29.199 29.199 32.093 -2.894 RESID 21 (W): N 124.383 124.383 118.625 5.758 RESID 21 (W): HA 4.690 4.690 4.545 0.145 RESID 21 (W): CA 56.237 56.237 58.732 -2.495 RESID 21 (W): CB 25.965 25.965 28.113 -2.148 RESID 21 (W): H 8.527 8.527 7.878 0.649 RESID 22 (S): N 109.532 109.532 115.174 -5.642 RESID 22 (S): HA 4.099 4.099 4.588 -0.489 RESID 22 (S): CA 54.162 54.162 59.377 -5.215 RESID 22 (S): CB 60.334 60.334 63.983 -3.649 RESID 22 (S): H 7.436 7.436 7.925 -0.489 RESID 23 (C): N 119.744 119.744 121.755 -2.011 RESID 23 (C): HA 4.466 4.466 4.333 0.133 RESID 23 (C): CA 55.975 55.975 60.500 -4.525 RESID 23 (C): CB 25.489 25.489 28.141 -2.652 RESID 23 (C): H 7.221 7.221 7.537 -0.316 RESID 24 (T): N 115.371 115.371 117.016 -1.645 RESID 24 (T): HA 4.697 4.697 4.336 0.361 RESID 24 (T): CA 57.172 57.172 60.467 -3.295 RESID 24 (T): CB 56.222 56.222 70.832 -14.610 RESID 24 (T): H 9.082 9.082 7.879 1.203 RESID 25 (M): N 118.539 118.539 121.081 -2.542 RESID 25 (M): HA 4.161 4.161 4.257 -0.096 RESID 25 (M): CA 57.241 57.241 57.817 -0.576 RESID 25 (M): CB 29.452 29.452 32.032 -2.580 RESID 25 (M): H 8.794 8.794 8.692 0.102 RESID 26 (E): N 118.967 118.967 118.381 0.586 RESID 26 (E): HA 3.802 3.802 4.075 -0.273 RESID 26 (E): CA 57.247 57.247 59.967 -2.720 RESID 26 (E): CB 26.663 26.663 28.843 -2.180 RESID 26 (E): H 8.462 8.462 8.830 -0.368 RESID 27 (D): N 118.711 118.711 120.385 -1.674 RESID 27 (D): HA 4.299 4.299 4.431 -0.132 RESID 27 (D): CA 55.071 55.071 57.246 -2.175 RESID 27 (D): CB 38.656 38.656 40.750 -2.094 RESID 27 (D): H 7.812 7.812 7.786 0.026 RESID 28 (V): N 120.825 120.825 120.347 0.478 RESID 28 (V): HA 3.444 3.444 3.724 -0.280 RESID 28 (V): CA 64.841 64.841 65.699 -0.858 RESID 28 (V): CB 29.052 29.052 31.649 -2.598 RESID 28 (V): H 7.528 7.528 7.499 0.029 RESID 29 (L): N 120.586 120.586 121.415 -0.829 RESID 29 (L): HA 3.778 3.778 3.904 -0.126 RESID 29 (L): CA 55.982 55.982 58.427 -2.445 RESID 29 (L): CB 38.954 38.954 41.768 -2.814 RESID 29 (L): H 8.399 8.399 8.201 0.198 RESID 30 (N): N 114.059 114.059 116.613 -2.554 RESID 30 (N): HA 4.398 4.398 4.459 -0.061 RESID 30 (N): CA 52.480 52.480 56.231 -3.751 RESID 30 (N): CB 36.132 36.132 38.539 -2.407 RESID 30 (N): H 8.156 8.156 8.123 0.033 RESID 31 (F): N 123.816 123.816 122.484 1.332 RESID 31 (F): HA 4.127 4.127 4.084 0.043 RESID 31 (F): CA 58.819 58.819 60.904 -2.085 RESID 31 (F): CB 37.176 37.176 39.093 -1.917 RESID 31 (F): H 8.033 8.033 7.997 0.036 RESID 32 (F): N 115.681 115.681 114.364 1.317 RESID 32 (F): HA 4.653 4.653 4.688 -0.035 RESID 32 (F): CA 54.039 54.039 55.897 -1.858 RESID 32 (F): CB 35.047 35.047 37.804 -2.757 RESID 32 (F): H 7.622 7.622 8.367 -0.745 RESID 33 (S): N 113.797 113.797 117.490 -3.693 RESID 33 (S): HA 4.111 4.111 4.231 -0.120 RESID 33 (S): CA 59.041 59.041 61.020 -1.980 RESID 33 (S): CB 60.339 60.339 63.137 -2.798 RESID 33 (S): H 6.834 6.834 7.550 -0.716 RESID 34 (D): N 119.155 119.155 120.175 -1.020 RESID 34 (D): HA 4.581 4.581 4.676 -0.095 RESID 34 (D): CA 51.606 51.606 56.027 -4.421 RESID 34 (D): CB 37.727 37.727 41.316 -3.589 RESID 34 (D): H 8.717 8.717 8.640 0.077 RESID 35 (C): N 117.269 117.269 115.162 2.107 RESID 35 (C): HA 4.508 4.508 4.646 -0.138 RESID 35 (C): CA 54.961 54.961 57.497 -2.536 RESID 35 (C): CB 27.986 27.986 31.649 -3.663 RESID 35 (C): H 8.009 8.009 7.803 0.206 RESID 36 (R): N 123.980 123.980 121.773 2.207 RESID 36 (R): HA 4.289 4.289 4.691 -0.402 RESID 36 (R): CA 52.728 52.728 54.424 -1.696 RESID 36 (R): CB 26.279 26.279 31.129 -4.850 RESID 36 (R): H 8.666 8.666 8.313 0.353 RESID 37 (I): N 128.014 128.014 124.345 3.669 RESID 37 (I): HA 4.211 4.211 4.413 -0.202 RESID 37 (I): CA 58.579 58.579 61.817 -3.238 RESID 37 (I): CB 36.026 36.026 39.200 -3.174 RESID 37 (I): H 8.084 8.084 8.538 -0.454 RESID 38 (R): N 133.264 133.264 127.338 5.926 RESID 38 (R): HA 3.845 3.845 4.220 -0.375 RESID 38 (R): CA 54.767 54.767 56.246 -1.479 RESID 38 (R): CB 27.829 27.829 30.834 -3.005 RESID 38 (R): H 8.662 8.662 8.729 -0.067 RESID 39 (N): N 117.723 117.723 120.405 -2.682 RESID 39 (N): HA 4.182 4.182 4.371 -0.189 RESID 39 (N): CA 51.702 51.702 54.607 -2.905 RESID 39 (N): CB 34.846 34.846 37.347 -2.502 RESID 39 (N): H 8.992 8.992 9.351 -0.359 RESID 40 (G): N 108.314 108.314 108.542 -0.228 RESID 40 (G): CA 44.283 44.283 46.905 -2.622 RESID 40 (G): H 7.949 7.949 8.041 -0.092 RESID 41 (E): N 124.398 124.398 121.617 2.781 RESID 41 (E): HA 3.812 3.812 4.556 -0.744 RESID 41 (E): CA 56.741 56.741 56.023 0.718 RESID 41 (E): CB 26.718 26.718 30.707 -3.989 RESID 41 (E): H 9.235 9.235 8.129 1.106 RESID 42 (N): N 113.155 113.155 118.461 -5.306 RESID 42 (N): HA 4.507 4.507 4.898 -0.391 RESID 42 (N): CA 51.901 51.901 53.597 -1.696 RESID 42 (N): CB 36.065 36.065 39.893 -3.828 RESID 42 (N): H 7.523 7.523 7.872 -0.349 RESID 43 (G): N 109.898 109.898 107.714 2.184 RESID 43 (G): CA 42.561 42.561 44.730 -2.169 RESID 43 (G): H 8.131 8.131 8.161 -0.030 RESID 44 (I): N 119.116 119.116 120.871 -1.755 RESID 44 (I): HA 3.777 3.777 4.540 -0.763 RESID 44 (I): CA 58.280 58.280 62.431 -4.151 RESID 44 (I): CB 36.145 36.145 38.866 -2.721 RESID 44 (I): H 6.715 6.715 7.682 -0.967 RESID 45 (H): N 124.064 124.064 126.346 -2.282 RESID 45 (H): HA 4.883 4.883 4.840 0.043 RESID 45 (H): CA 49.681 49.681 54.739 -5.058 RESID 45 (H): CB 25.934 25.934 33.725 -7.791 RESID 45 (H): H 8.493 8.493 9.156 -0.663 RESID 46 (F): N 123.886 123.886 123.122 0.764 RESID 46 (F): HA 4.563 4.563 4.959 -0.396 RESID 46 (F): CA 57.122 57.122 55.762 1.360 RESID 46 (F): CB 36.299 36.299 39.659 -3.360 RESID 46 (F): H 9.014 9.014 7.926 1.088 RESID 47 (L): N 124.343 124.343 126.216 -1.873 RESID 47 (L): HA 4.504 4.504 4.187 0.317 RESID 47 (L): CA 51.885 51.885 54.447 -2.562 RESID 47 (L): CB 38.896 38.896 40.378 -1.482 RESID 47 (L): H 8.066 8.066 8.604 -0.538 RESID 48 (L): N 122.809 122.809 124.519 -1.710 RESID 48 (L): HA 4.825 4.825 4.616 0.209 RESID 48 (L): CA 50.930 50.930 53.617 -2.687 RESID 48 (L): CB 41.655 41.655 45.351 -3.696 RESID 48 (L): H 8.754 8.754 7.789 0.965 RESID 49 (N): N 119.420 119.420 120.096 -0.676 RESID 49 (N): HA 4.791 4.791 4.787 0.004 RESID 49 (N): CA 48.595 48.595 52.622 -4.027 RESID 49 (N): CB 36.735 36.735 38.873 -2.138 RESID 49 (N): H 8.757 8.757 8.266 0.491 RESID 50 (R): N 119.367 119.367 119.195 0.172 RESID 50 (R): HA 4.026 4.026 4.100 -0.074 RESID 50 (R): CA 55.918 55.918 58.642 -2.724 RESID 50 (R): CB 27.194 27.194 29.569 -2.375 RESID 50 (R): H 8.618 8.618 8.699 -0.081 RESID 51 (D): N 116.650 116.650 115.543 1.107 RESID 51 (D): HA 4.585 4.585 4.724 -0.139 RESID 51 (D): CA 51.280 51.280 53.718 -2.438 RESID 51 (D): CB 38.544 38.544 41.816 -3.272 RESID 51 (D): H 7.577 7.577 8.032 -0.455 RESID 52 (G): N 107.719 107.719 109.099 -1.380 RESID 52 (G): CA 43.341 43.341 45.875 -2.534 RESID 52 (G): H 8.171 8.171 7.879 0.292 RESID 53 (K): N 119.174 119.174 117.419 1.755 RESID 53 (K): HA 4.419 4.419 4.551 -0.132 RESID 53 (K): CA 51.788 51.788 54.717 -2.929 RESID 53 (K): CB 30.976 30.976 31.742 -0.766 RESID 53 (K): H 7.750 7.750 8.680 -0.930 RESID 54 (R): N 121.126 121.126 120.927 0.199 RESID 54 (R): HA 4.169 4.169 4.230 -0.061 RESID 54 (R): CA 54.949 54.949 57.768 -2.819 RESID 54 (R): CB 28.054 28.054 30.812 -2.758 RESID 54 (R): H 8.570 8.570 8.378 0.192 RESID 55 (R): N 121.856 121.856 115.919 5.937 RESID 55 (R): HA 4.041 4.041 4.502 -0.461 RESID 55 (R): CA 53.172 53.172 55.165 -1.993 RESID 55 (R): CB 29.692 29.692 32.953 -3.260 RESID 55 (R): H 8.352 8.352 8.055 0.297 RESID 56 (G): N 108.554 108.554 107.861 0.693 RESID 56 (G): CA 43.461 43.461 44.676 -1.215 RESID 56 (G): H 8.683 8.683 8.579 0.104 RESID 57 (D): N 117.136 117.136 117.583 -0.447 RESID 57 (D): HA 5.757 5.757 5.534 0.223 RESID 57 (D): CA 49.244 49.244 52.690 -3.446 RESID 57 (D): CB 41.265 41.265 44.136 -2.871 RESID 57 (D): H 8.018 8.018 7.588 0.430 RESID 58 (A): N 122.425 122.425 119.717 2.708 RESID 58 (A): HA 5.105 5.105 4.949 0.156 RESID 58 (A): CA 48.358 48.358 51.054 -2.696 RESID 58 (A): CB 19.444 19.444 22.674 -3.231 RESID 58 (A): H 9.137 9.137 8.049 1.088 RESID 59 (L): N 121.454 121.454 120.417 1.037 RESID 59 (L): HA 5.247 5.247 5.355 -0.108 RESID 59 (L): CA 50.358 50.358 53.808 -3.450 RESID 59 (L): CB 42.166 42.166 46.520 -4.354 RESID 59 (L): H 8.604 8.604 8.891 -0.287 RESID 60 (I): N 123.974 123.974 122.097 1.877 RESID 60 (I): HA 4.838 4.838 4.649 0.189 RESID 60 (I): CA 57.384 57.384 58.850 -1.466 RESID 60 (I): CB 38.147 38.147 40.089 -1.942 RESID 60 (I): H 9.081 9.081 9.010 0.071 RESID 61 (E): N 126.177 126.177 127.422 -1.245 RESID 61 (E): HA 4.545 4.545 4.504 0.041 RESID 61 (E): CA 52.464 52.464 56.255 -3.791 RESID 61 (E): CB 29.517 29.517 30.331 -0.814 RESID 61 (E): H 8.832 8.832 8.522 0.310 RESID 62 (M): N 121.191 121.191 126.881 -5.690 RESID 62 (M): HA 5.131 5.131 4.460 0.671 RESID 62 (M): CA 49.938 49.938 55.528 -5.590 RESID 62 (M): CB 30.874 30.874 33.604 -2.730 RESID 62 (M): H 8.854 8.854 8.543 0.311 RESID 63 (E): N 117.598 117.598 123.538 -5.940 RESID 63 (E): HA 4.071 4.071 4.201 -0.130 RESID 63 (E): CA 57.155 57.155 58.907 -1.752 RESID 63 (E): CB 28.080 28.080 30.703 -2.623 RESID 63 (E): H 8.092 8.092 8.720 -0.628 RESID 64 (S): N 109.627 109.627 110.463 -0.836 RESID 64 (S): HA 4.113 4.113 3.341 0.772 RESID 64 (S): CA 54.607 54.607 55.907 -1.300 RESID 64 (S): CB 65.273 65.273 66.438 -1.165 RESID 64 (S): H 7.710 7.710 7.457 0.253 RESID 65 (E): N 121.394 121.394 122.093 -0.699 RESID 65 (E): HA 3.485 3.485 4.012 -0.527 RESID 65 (E): CA 56.100 56.100 60.434 -4.334 RESID 65 (E): CB 26.282 26.282 29.680 -3.398 RESID 65 (E): H 8.364 8.364 8.309 0.055 RESID 66 (Q): N 118.987 118.987 117.348 1.639 RESID 66 (Q): HA 3.902 3.902 4.054 -0.152 RESID 66 (Q): CA 56.438 56.438 59.087 -2.649 RESID 66 (Q): CB 25.394 25.394 28.243 -2.849 RESID 66 (Q): H 7.979 7.979 8.579 -0.600 RESID 67 (D): N 118.539 118.539 119.588 -1.049 RESID 67 (D): HA 4.334 4.334 4.473 -0.139 RESID 67 (D): CA 55.727 55.727 56.802 -1.075 RESID 67 (D): CB 41.607 41.607 40.582 1.025 RESID 67 (D): H 7.325 7.325 7.640 -0.315 RESID 68 (V): N 119.502 119.502 121.341 -1.839 RESID 68 (V): HA 3.175 3.175 3.806 -0.631 RESID 68 (V): CA 64.830 64.830 64.831 -0.001 RESID 68 (V): CB 28.834 28.834 31.685 -2.851 RESID 68 (V): H 7.165 7.165 7.516 -0.351 RESID 69 (Q): N 115.899 115.899 119.127 -3.228 RESID 69 (Q): HA 3.734 3.734 3.996 -0.262 RESID 69 (Q): CA 56.404 56.404 58.870 -2.466 RESID 69 (Q): CB 25.212 25.212 28.185 -2.973 RESID 69 (Q): H 7.718 7.718 8.013 -0.295 RESID 70 (K): N 118.403 118.403 119.525 -1.122 RESID 70 (K): HA 3.928 3.928 4.027 -0.099 RESID 70 (K): CA 55.937 55.937 59.015 -3.078 RESID 70 (K): CB 29.946 29.946 32.013 -2.067 RESID 70 (K): H 7.767 7.767 7.495 0.272 RESID 71 (A): N 124.650 124.650 122.746 1.904 RESID 71 (A): HA 4.027 4.027 4.322 -0.295 RESID 71 (A): CA 52.743 52.743 54.715 -1.972 RESID 71 (A): CB 16.114 16.114 18.501 -2.387 RESID 71 (A): H 8.160 8.160 7.439 0.722 RESID 72 (L): N 116.557 116.557 118.558 -2.001 RESID 72 (L): HA 3.794 3.794 4.131 -0.337 RESID 72 (L): CA 54.664 54.664 57.558 -2.894 RESID 72 (L): CB 38.833 38.833 41.368 -2.535 RESID 72 (L): H 8.055 8.055 7.988 0.067 RESID 73 (E): N 117.807 117.807 119.477 -1.670 RESID 73 (E): HA 4.090 4.090 4.051 0.039 RESID 73 (E): CA 55.462 55.462 59.349 -3.888 RESID 73 (E): CB 26.806 26.806 29.158 -2.352 RESID 73 (E): H 7.369 7.369 7.731 -0.362 RESID 74 (K): N 116.715 116.715 116.778 -0.063 RESID 74 (K): HA 4.192 4.192 4.117 0.075 RESID 74 (K): CA 51.741 51.741 55.744 -4.003 RESID 74 (K): CB 28.464 28.464 30.852 -2.389 RESID 74 (K): H 7.805 7.805 7.704 0.101 RESID 75 (H): N 117.177 117.177 114.809 2.368 RESID 75 (H): HA 4.328 4.328 4.660 -0.332 RESID 75 (H): CA 55.811 55.811 58.226 -2.415 RESID 75 (H): CB 29.583 29.583 29.164 0.419 RESID 75 (H): H 7.184 7.184 7.655 -0.471 RESID 76 (R): N 121.753 121.753 118.478 3.275 RESID 76 (R): HA 4.306 4.306 4.559 -0.253 RESID 76 (R): CA 55.719 55.719 55.174 0.545 RESID 76 (R): CB 33.288 33.288 30.570 2.719 RESID 76 (R): H 9.042 9.042 7.628 1.414 RESID 77 (M): N 117.206 117.206 118.539 -1.333 RESID 77 (M): HA 4.598 4.598 4.773 -0.175 RESID 77 (M): CA 52.590 52.590 54.610 -2.020 RESID 77 (M): CB 31.234 31.234 35.791 -4.557 RESID 77 (M): H 7.835 7.835 7.972 -0.137 RESID 78 (Y): N 117.960 117.960 119.334 -1.374 RESID 78 (Y): HA 4.602 4.602 4.900 -0.298 RESID 78 (Y): CA 56.028 56.028 57.566 -1.538 RESID 78 (Y): CB 37.334 37.334 39.275 -1.941 RESID 78 (Y): H 8.359 8.359 8.533 -0.174 RESID 79 (M): N 124.673 124.673 125.631 -0.958 RESID 79 (M): HA 4.325 4.325 4.408 -0.083 RESID 79 (M): CA 52.338 52.338 55.783 -3.445 RESID 79 (M): CB 31.907 31.907 34.453 -2.546 RESID 79 (M): H 8.642 8.642 8.066 0.576 RESID 80 (G): N 115.191 115.191 112.477 2.714 RESID 80 (G): CA 44.426 44.426 47.298 -2.873 RESID 80 (G): H 8.709 8.709 8.813 -0.104 RESID 81 (Q): N 121.981 121.981 120.163 1.818 RESID 81 (Q): HA 4.147 4.147 4.484 -0.337 RESID 81 (Q): CA 53.557 53.557 55.966 -2.409 RESID 81 (Q): CB 26.736 26.736 30.111 -3.376 RESID 81 (Q): H 8.598 8.598 8.440 0.158 RESID 82 (R): N 118.652 118.652 118.644 0.008 RESID 82 (R): HA 4.500 4.500 4.482 0.018 RESID 82 (R): CA 51.593 51.593 54.079 -2.486 RESID 82 (R): CB 29.507 29.507 33.719 -4.212 RESID 82 (R): H 7.660 7.660 7.675 -0.015 RESID 84 (V): N 125.216 125.216 120.437 4.779 RESID 84 (V): HA 4.318 4.318 4.704 -0.386 RESID 84 (V): CA 58.647 58.647 60.057 -1.410 RESID 84 (V): CB 31.015 31.015 33.825 -2.810 RESID 84 (V): H 8.222 8.222 8.084 0.138 RESID 86 (V): N 120.000 120.000 123.348 -3.348 RESID 86 (V): HA 4.807 4.807 5.343 -0.536 RESID 86 (V): CA 58.928 58.928 60.687 -1.759 RESID 86 (V): CB 33.201 33.201 34.527 -1.326 RESID 87 (Y): N 120.377 120.377 127.083 -6.706 RESID 87 (Y): HA 4.624 4.624 4.898 -0.274 RESID 87 (Y): CA 53.444 53.444 56.478 -3.034 RESID 87 (Y): CB 40.105 40.105 43.944 -3.839 RESID 87 (Y): H 8.731 8.731 8.797 -0.066 RESID 88 (E): N 122.304 122.304 120.225 2.079 RESID 88 (E): HA 4.350 4.350 4.965 -0.615 RESID 88 (E): CA 53.640 53.640 55.082 -1.442 RESID 88 (E): CB 28.430 28.430 30.951 -2.521 RESID 88 (E): H 8.873 8.873 8.824 0.049 RESID 89 (I): N 125.082 125.082 122.471 2.611 RESID 89 (I): HA 4.258 4.258 4.272 -0.014 RESID 89 (I): CA 55.831 55.831 59.384 -3.553 RESID 89 (I): CB 34.985 34.985 37.728 -2.744 RESID 89 (I): H 7.983 7.983 8.539 -0.556 RESID 90 (N): N 126.142 126.142 124.596 1.546 RESID 90 (N): HA 4.591 4.591 4.887 -0.296 RESID 90 (N): CA 50.615 50.615 52.471 -1.856 RESID 90 (N): CB 36.638 36.638 39.733 -3.095 RESID 90 (N): H 8.890 8.890 8.512 0.378 RESID 91 (N): N 121.333 121.333 119.936 1.397 RESID 91 (N): HA 4.296 4.296 4.306 -0.010 RESID 91 (N): CA 53.950 53.950 55.905 -1.955 RESID 91 (N): CB 36.305 36.305 37.872 -1.567 RESID 91 (N): H 8.867 8.867 8.785 0.082 RESID 92 (E): N 117.848 117.848 116.905 0.943 RESID 92 (E): HA 4.092 4.092 4.125 -0.033 RESID 92 (E): CA 55.551 55.551 58.690 -3.139 RESID 92 (E): CB 26.767 26.767 28.958 -2.191 RESID 92 (E): H 8.869 8.869 8.661 0.208 RESID 93 (D): N 118.819 118.819 117.239 1.580 RESID 93 (D): HA 4.652 4.652 4.871 -0.219 RESID 93 (D): CA 52.137 52.137 54.429 -2.292 RESID 93 (D): CB 39.522 39.522 42.687 -3.165 RESID 93 (D): H 7.965 7.965 8.262 -0.297 RESID 94 (V): N 120.480 120.480 121.189 -0.709 RESID 94 (V): HA 3.274 3.274 3.551 -0.277 RESID 94 (V): CA 64.179 64.179 66.855 -2.676 RESID 94 (V): CB 29.477 29.477 31.961 -2.484 RESID 94 (V): H 7.406 7.406 7.118 0.288 RESID 95 (D): N 119.806 119.806 120.027 -0.221 RESID 95 (D): HA 4.155 4.155 4.218 -0.063 RESID 95 (D): CA 55.216 55.216 57.804 -2.588 RESID 95 (D): CB 38.627 38.627 40.381 -1.754 RESID 95 (D): H 8.342 8.342 7.828 0.514 RESID 96 (A): N 119.946 119.946 119.738 0.208 RESID 96 (A): HA 3.926 3.926 4.303 -0.377 RESID 96 (A): CA 52.140 52.140 53.814 -1.674 RESID 96 (A): CB 15.676 15.676 18.596 -2.921 RESID 96 (A): H 8.162 8.162 8.066 0.096 RESID 97 (L): N 119.391 119.391 121.223 -1.832 RESID 97 (L): HA 3.985 3.985 4.075 -0.090 RESID 97 (L): CA 54.831 54.831 57.571 -2.740 RESID 97 (L): CB 39.438 39.438 41.992 -2.554 RESID 97 (L): H 7.679 7.679 7.470 0.209 RESID 98 (M): N 118.055 118.055 116.602 1.453 RESID 98 (M): HA 4.128 4.128 4.100 0.028 RESID 98 (M): CA 54.606 54.606 57.779 -3.173 RESID 98 (M): CB 27.902 27.902 31.495 -3.594 RESID 98 (M): H 8.504 8.504 7.947 0.557 RESID 99 (K): N 119.351 119.351 120.475 -1.124 RESID 99 (K): HA 3.971 3.971 4.078 -0.107 RESID 99 (K): CA 56.301 56.301 58.670 -2.369 RESID 99 (K): CB 29.692 29.692 31.570 -1.878 RESID 99 (K): H 7.986 7.986 7.925 0.061 RESID 100 (S): N 114.964 114.964 115.135 -0.171 RESID 100 (S): HA 4.268 4.268 4.274 -0.006 RESID 100 (S): CA 57.764 57.764 61.177 -3.413 RESID 100 (S): CB 60.753 60.753 63.586 -2.833 RESID 100 (S): H 7.711 7.711 7.928 -0.217 RESID 101 (L): N 120.679 120.679 118.448 2.231 RESID 101 (L): HA 4.160 4.160 4.451 -0.291 RESID 101 (L): CA 52.893 52.893 54.338 -1.445 RESID 101 (L): CB 39.541 39.541 42.831 -3.289 RESID 101 (L): H 7.405 7.405 7.765 -0.360 RESID 102 (Q): N 117.646 117.646 120.562 -2.916 RESID 102 (Q): HA 4.195 4.195 4.219 -0.024 RESID 102 (Q): CA 53.360 53.360 55.633 -2.273 RESID 102 (Q): CB 26.480 26.480 27.274 -0.794 RESID 102 (Q): H 7.588 7.588 8.261 -0.673 RESID 103 (V): N 120.269 120.269 122.158 -1.889 RESID 103 (V): HA 4.015 4.015 4.004 0.011 RESID 103 (V): CA 59.755 59.755 62.670 -2.915 RESID 103 (V): CB 30.579 30.579 30.009 0.570 RESID 103 (V): H 7.839 7.839 7.531 0.308 RESID 104 (K): N 125.201 125.201 126.074 -0.873 RESID 104 (K): HA 4.343 4.343 4.554 -0.211 RESID 104 (K): CA 53.348 53.348 56.430 -3.082 RESID 104 (K): CB 30.634 30.634 32.557 -1.923 RESID 104 (K): H 8.364 8.364 8.074 0.290 RESID 105 (S): N 117.664 117.664 116.649 1.015 RESID 105 (S): HA 4.401 4.401 4.768 -0.367 RESID 105 (S): CA 55.611 55.611 57.827 -2.216 RESID 105 (S): CB 61.286 61.286 64.264 -2.978 RESID 105 (S): H 8.354 8.354 8.117 0.237 N HA C CA CB H RESID 3 (K): -0.819 ----- ----- -3.062 -2.072 0.062 RESID 4 (L): 2.072 -0.435 ----- -1.139 -4.425 0.487 RESID 5 (E): 1.629 -0.334 ----- -1.246 -1.791 0.170 RESID 6 (E): -1.445 0.009 ----- -3.041 -2.920 -0.154 RESID 7 (E): 0.196 -0.318 ----- -2.135 -2.407 -0.495 RESID 8 (V): 3.363 -0.345 ----- -1.998 -2.049 0.503 RESID 9 (D): 3.612 -0.060 ----- -2.419 -3.039 -0.004 RESID 10 (D): 0.949 -0.193 ----- -2.072 -0.274 -0.292 RESID 11 (V): 0.148 0.300 ----- -3.427 -1.242 0.172 RESID 12 (F): 4.237 -0.236 ----- -2.469 -0.324 0.419 RESID 13 (L): 1.880 -0.201 ----- -2.240 -1.326 0.774 RESID 14 (I): -1.111 -0.183 ----- -3.639 -3.706 -0.520 RESID 15 (R): 1.007 -0.010 ----- -2.958 -2.872 0.207 RESID 16 (A): -2.953 0.399 ----- -3.615 -2.506 0.313 RESID 17 (Q): -3.830 0.591 ----- -3.418 0.522 0.728 RESID 18 (G): 3.043 ----- ----- -2.086 ----- -0.018 RESID 19 (L): -3.821 -0.538 ----- -1.513 -4.653 0.614 RESID 20 (P): ----- 0.072 ----- -2.164 -2.894 ----- RESID 21 (W): 5.758 0.145 ----- -2.495 -2.148 0.649 RESID 22 (S): -5.642 -0.489 ----- -5.215 -3.649 -0.489 RESID 23 (C): -2.011 0.133 ----- -4.525 -2.652 -0.316 RESID 24 (T): -1.645 0.361 ----- -3.295 -14.610 1.203 RESID 25 (M): -2.542 -0.096 ----- -0.576 -2.580 0.102 RESID 26 (E): 0.586 -0.273 ----- -2.720 -2.180 -0.368 RESID 27 (D): -1.674 -0.132 ----- -2.175 -2.094 0.026 RESID 28 (V): 0.478 -0.280 ----- -0.858 -2.598 0.029 RESID 29 (L): -0.829 -0.126 ----- -2.445 -2.814 0.198 RESID 30 (N): -2.554 -0.061 ----- -3.751 -2.407 0.033 RESID 31 (F): 1.332 0.043 ----- -2.085 -1.917 0.036 RESID 32 (F): 1.317 -0.035 ----- -1.858 -2.757 -0.745 RESID 33 (S): -3.693 -0.120 ----- -1.980 -2.798 -0.716 RESID 34 (D): -1.020 -0.095 ----- -4.421 -3.589 0.077 RESID 35 (C): 2.107 -0.138 ----- -2.536 -3.663 0.206 RESID 36 (R): 2.207 -0.402 ----- -1.696 -4.850 0.353 RESID 37 (I): 3.669 -0.202 ----- -3.238 -3.174 -0.454 RESID 38 (R): 5.926 -0.375 ----- -1.479 -3.005 -0.067 RESID 39 (N): -2.682 -0.189 ----- -2.905 -2.502 -0.359 RESID 40 (G): -0.228 ----- ----- -2.622 ----- -0.092 RESID 41 (E): 2.781 -0.744 ----- 0.718 -3.989 1.106 RESID 42 (N): -5.306 -0.391 ----- -1.696 -3.828 -0.349 RESID 43 (G): 2.184 ----- ----- -2.169 ----- -0.030 RESID 44 (I): -1.755 -0.763 ----- -4.151 -2.721 -0.967 RESID 45 (H): -2.282 0.043 ----- -5.058 -7.791 -0.663 RESID 46 (F): 0.764 -0.396 ----- 1.360 -3.360 1.088 RESID 47 (L): -1.873 0.317 ----- -2.562 -1.482 -0.538 RESID 48 (L): -1.710 0.209 ----- -2.687 -3.696 0.965 RESID 49 (N): -0.676 0.004 ----- -4.027 -2.138 0.491 RESID 50 (R): 0.172 -0.074 ----- -2.724 -2.375 -0.081 RESID 51 (D): 1.107 -0.139 ----- -2.438 -3.272 -0.455 RESID 52 (G): -1.380 ----- ----- -2.534 ----- 0.292 RESID 53 (K): 1.755 -0.132 ----- -2.929 -0.766 -0.930 RESID 54 (R): 0.199 -0.061 ----- -2.819 -2.758 0.192 RESID 55 (R): 5.937 -0.461 ----- -1.993 -3.260 0.297 RESID 56 (G): 0.693 ----- ----- -1.215 ----- 0.104 RESID 57 (D): -0.447 0.223 ----- -3.446 -2.871 0.430 RESID 58 (A): 2.708 0.156 ----- -2.696 -3.231 1.088 RESID 59 (L): 1.037 -0.108 ----- -3.450 -4.354 -0.287 RESID 60 (I): 1.877 0.189 ----- -1.466 -1.942 0.071 RESID 61 (E): -1.245 0.041 ----- -3.791 -0.814 0.310 RESID 62 (M): -5.690 0.671 ----- -5.590 -2.730 0.311 RESID 63 (E): -5.940 -0.130 ----- -1.752 -2.623 -0.628 RESID 64 (S): -0.836 0.772 ----- -1.300 -1.165 0.253 RESID 65 (E): -0.699 -0.527 ----- -4.334 -3.398 0.055 RESID 66 (Q): 1.639 -0.152 ----- -2.649 -2.849 -0.600 RESID 67 (D): -1.049 -0.139 ----- -1.075 1.025 -0.315 RESID 68 (V): -1.839 -0.631 ----- -0.001 -2.851 -0.351 RESID 69 (Q): -3.228 -0.262 ----- -2.466 -2.973 -0.295 RESID 70 (K): -1.122 -0.099 ----- -3.078 -2.067 0.272 RESID 71 (A): 1.904 -0.295 ----- -1.972 -2.387 0.722 RESID 72 (L): -2.001 -0.337 ----- -2.894 -2.535 0.067 RESID 73 (E): -1.670 0.039 ----- -3.888 -2.352 -0.362 RESID 74 (K): -0.063 0.075 ----- -4.003 -2.389 0.101 RESID 75 (H): 2.368 -0.332 ----- -2.415 0.419 -0.471 RESID 76 (R): 3.275 -0.253 ----- 0.545 2.719 1.414 RESID 77 (M): -1.333 -0.175 ----- -2.020 -4.557 -0.137 RESID 78 (Y): -1.374 -0.298 ----- -1.538 -1.941 -0.174 RESID 79 (M): -0.958 -0.083 ----- -3.445 -2.546 0.576 RESID 80 (G): 2.714 ----- ----- -2.873 ----- -0.104 RESID 81 (Q): 1.818 -0.337 ----- -2.409 -3.376 0.158 RESID 82 (R): 0.008 0.018 ----- -2.486 -4.212 -0.015 RESID 84 (V): 4.779 -0.386 ----- -1.410 -2.810 0.138 RESID 86 (V): -3.348 -0.536 ----- -1.759 -1.326 ----- RESID 87 (Y): -6.706 -0.274 ----- -3.034 -3.839 -0.066 RESID 88 (E): 2.079 -0.615 ----- -1.442 -2.521 0.049 RESID 89 (I): 2.611 -0.014 ----- -3.553 -2.744 -0.556 RESID 90 (N): 1.546 -0.296 ----- -1.856 -3.095 0.378 RESID 91 (N): 1.397 -0.010 ----- -1.955 -1.567 0.082 RESID 92 (E): 0.943 -0.033 ----- -3.139 -2.191 0.208 RESID 93 (D): 1.580 -0.219 ----- -2.292 -3.165 -0.297 RESID 94 (V): -0.709 -0.277 ----- -2.676 -2.484 0.288 RESID 95 (D): -0.221 -0.063 ----- -2.588 -1.754 0.514 RESID 96 (A): 0.208 -0.377 ----- -1.674 -2.921 0.096 RESID 97 (L): -1.832 -0.090 ----- -2.740 -2.554 0.209 RESID 98 (M): 1.453 0.028 ----- -3.173 -3.594 0.557 RESID 99 (K): -1.124 -0.107 ----- -2.369 -1.878 0.061 RESID 100 (S): -0.171 -0.006 ----- -3.413 -2.833 -0.217 RESID 101 (L): 2.231 -0.291 ----- -1.445 -3.289 -0.360 RESID 102 (Q): -2.916 -0.024 ----- -2.273 -0.794 -0.673 RESID 103 (V): -1.889 0.011 ----- -2.915 0.570 0.308 RESID 104 (K): -0.873 -0.211 ----- -3.082 -1.923 0.290 RESID 105 (S): 1.015 -0.367 ----- -2.216 -2.978 0.237 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 101 Average Difference: -0.007 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 95 Average Difference: 0.129 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.742 ppm Count: 102 Average Difference: 2.497 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 3.207 ppm Count: 96 Average Difference: 2.643 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 100 Average Difference: -0.060 +/- 0.468 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 117.140 1.727 RESID 2 (S): HA 4.707 4.707 4.863 -0.156 RESID 2 (S): CA 55.678 55.678 57.667 -1.989 RESID 2 (S): CB 61.009 61.009 64.112 -3.103 RESID 2 (S): H 8.195 8.195 8.306 -0.111 RESID 3 (K): N 123.188 123.188 119.279 3.909 RESID 3 (K): CA 53.708 53.708 56.191 -2.483 RESID 3 (K): CB 30.374 30.374 31.991 -1.617 RESID 3 (K): H 8.427 8.427 8.542 -0.115 RESID 4 (L): N 123.342 123.342 123.625 -0.283 RESID 4 (L): HA 4.204 4.204 4.420 -0.216 RESID 4 (L): CA 52.990 52.990 55.092 -2.102 RESID 4 (L): CB 39.667 39.667 42.791 -3.124 RESID 4 (L): H 8.311 8.311 7.822 0.489 RESID 5 (E): N 120.431 120.431 122.765 -2.334 RESID 5 (E): HA 4.157 4.157 4.529 -0.372 RESID 5 (E): CA 54.230 54.230 56.050 -1.820 RESID 5 (E): CB 27.847 27.847 28.927 -1.079 RESID 5 (E): H 8.321 8.321 8.736 -0.415 RESID 6 (E): N 120.027 120.027 119.203 0.824 RESID 6 (E): HA 4.191 4.191 4.412 -0.221 RESID 6 (E): CA 53.842 53.842 55.665 -1.823 RESID 6 (E): CB 27.723 27.723 30.742 -3.019 RESID 6 (E): H 8.177 8.177 7.778 0.399 RESID 7 (E): N 121.663 121.663 119.298 2.365 RESID 7 (E): HA 4.191 4.191 4.552 -0.361 RESID 7 (E): CA 53.679 53.679 55.956 -2.277 RESID 7 (E): CB 27.548 27.548 30.413 -2.865 RESID 7 (E): H 8.228 8.228 8.694 -0.466 RESID 8 (V): N 120.733 120.733 118.735 1.998 RESID 8 (V): HA 4.086 4.086 3.919 0.167 RESID 8 (V): CA 59.139 59.139 62.591 -3.452 RESID 8 (V): CB 30.700 30.700 31.720 -1.020 RESID 8 (V): H 8.102 8.102 7.721 0.381 RESID 9 (D): N 124.190 124.190 125.866 -1.676 RESID 9 (D): HA 4.557 4.557 4.622 -0.065 RESID 9 (D): CA 51.180 51.180 54.006 -2.826 RESID 9 (D): CB 38.781 38.781 42.139 -3.358 RESID 9 (D): H 8.313 8.313 8.195 0.118 RESID 10 (D): N 120.966 120.966 120.178 0.788 RESID 10 (D): HA 4.379 4.379 5.102 -0.723 RESID 10 (D): CA 51.555 51.555 53.048 -1.493 RESID 10 (D): CB 39.138 39.138 40.572 -1.434 RESID 10 (D): H 8.106 8.106 8.408 -0.302 RESID 11 (V): N 119.321 119.321 120.064 -0.743 RESID 11 (V): HA 3.919 3.919 3.888 0.031 RESID 11 (V): CA 58.721 58.721 61.278 -2.557 RESID 11 (V): CB 31.300 31.300 33.650 -2.350 RESID 11 (V): H 7.528 7.528 7.315 0.213 RESID 12 (F): N 125.723 125.723 122.736 2.987 RESID 12 (F): HA 4.586 4.586 4.702 -0.116 RESID 12 (F): CA 53.764 53.764 55.478 -1.714 RESID 12 (F): CB 37.698 37.698 38.305 -0.607 RESID 12 (F): H 8.573 8.573 8.373 0.200 RESID 13 (L): N 123.923 123.923 121.350 2.573 RESID 13 (L): HA 5.232 5.232 5.323 -0.091 RESID 13 (L): CA 51.361 51.361 53.411 -2.050 RESID 13 (L): CB 44.651 44.651 45.787 -1.136 RESID 13 (L): H 8.794 8.794 7.542 1.252 RESID 14 (I): N 114.563 114.563 118.166 -3.603 RESID 14 (I): HA 4.891 4.891 4.673 0.218 RESID 14 (I): CA 55.381 55.381 59.487 -4.106 RESID 14 (I): CB 39.318 39.318 41.653 -2.335 RESID 14 (I): H 8.316 8.316 8.487 -0.171 RESID 15 (R): N 122.555 122.555 119.753 2.802 RESID 15 (R): HA 5.334 5.334 5.002 0.332 RESID 15 (R): CA 51.293 51.293 54.569 -3.276 RESID 15 (R): CB 31.850 31.850 34.762 -2.912 RESID 15 (R): H 9.231 9.231 8.884 0.347 RESID 16 (A): N 127.755 127.755 123.343 4.412 RESID 16 (A): HA 5.696 5.696 5.095 0.601 RESID 16 (A): CA 46.775 46.775 50.740 -3.965 RESID 16 (A): CB 18.337 18.337 23.073 -4.736 RESID 16 (A): H 9.005 9.005 9.112 -0.107 RESID 17 (Q): N 121.076 121.076 117.680 3.396 RESID 17 (Q): HA 5.135 5.135 4.754 0.381 RESID 17 (Q): CA 51.832 51.832 55.402 -3.570 RESID 17 (Q): CB 30.738 30.738 29.352 1.386 RESID 17 (Q): H 9.557 9.557 8.918 0.639 RESID 18 (G): N 110.950 110.950 106.926 4.024 RESID 18 (G): CA 42.822 42.822 44.599 -1.777 RESID 18 (G): H 8.294 8.294 8.053 0.241 RESID 19 (L): N 118.809 118.809 123.001 -4.192 RESID 19 (L): HA 4.032 4.032 4.277 -0.244 RESID 19 (L): CA 50.705 50.705 53.583 -2.878 RESID 19 (L): CB 37.568 37.568 41.550 -3.982 RESID 19 (L): H 8.292 8.292 7.279 1.013 RESID 20 (P): HA 4.292 4.292 4.328 -0.036 RESID 20 (P): CA 60.101 60.101 62.438 -2.337 RESID 20 (P): CB 29.199 29.199 32.709 -3.510 RESID 21 (W): N 124.383 124.383 121.033 3.350 RESID 21 (W): HA 4.690 4.690 4.370 0.320 RESID 21 (W): CA 56.237 56.237 60.084 -3.847 RESID 21 (W): CB 25.965 25.965 29.271 -3.306 RESID 21 (W): H 8.527 8.527 8.408 0.119 RESID 22 (S): N 109.532 109.532 117.079 -7.547 RESID 22 (S): HA 4.099 4.099 4.638 -0.539 RESID 22 (S): CA 54.162 54.162 57.060 -2.898 RESID 22 (S): CB 60.334 60.334 61.759 -1.425 RESID 22 (S): H 7.436 7.436 8.279 -0.843 RESID 23 (C): N 119.744 119.744 122.847 -3.103 RESID 23 (C): HA 4.466 4.466 4.377 0.089 RESID 23 (C): CA 55.975 55.975 59.032 -3.057 RESID 23 (C): CB 25.489 25.489 27.213 -1.724 RESID 23 (C): H 7.221 7.221 8.069 -0.848 RESID 24 (T): N 115.371 115.371 119.287 -3.916 RESID 24 (T): HA 4.697 4.697 4.537 0.160 RESID 24 (T): CA 57.172 57.172 59.742 -2.570 RESID 24 (T): CB 56.222 56.222 71.845 -15.623 RESID 24 (T): H 9.082 9.082 7.893 1.189 RESID 25 (M): N 118.539 118.539 121.637 -3.098 RESID 25 (M): HA 4.161 4.161 4.217 -0.056 RESID 25 (M): CA 57.241 57.241 59.404 -2.163 RESID 25 (M): CB 29.452 29.452 32.664 -3.212 RESID 25 (M): H 8.794 8.794 8.693 0.101 RESID 26 (E): N 118.967 118.967 118.949 0.018 RESID 26 (E): HA 3.802 3.802 4.007 -0.205 RESID 26 (E): CA 57.247 57.247 60.183 -2.936 RESID 26 (E): CB 26.663 26.663 28.622 -1.959 RESID 26 (E): H 8.462 8.462 8.624 -0.162 RESID 27 (D): N 118.711 118.711 116.909 1.802 RESID 27 (D): HA 4.299 4.299 4.449 -0.150 RESID 27 (D): CA 55.071 55.071 57.044 -1.973 RESID 27 (D): CB 38.656 38.656 40.521 -1.865 RESID 27 (D): H 7.812 7.812 8.141 -0.329 RESID 28 (V): N 120.825 120.825 117.972 2.853 RESID 28 (V): HA 3.444 3.444 4.012 -0.568 RESID 28 (V): CA 64.841 64.841 64.774 0.067 RESID 28 (V): CB 29.052 29.052 32.268 -3.216 RESID 28 (V): H 7.528 7.528 7.830 -0.302 RESID 29 (L): N 120.586 120.586 120.975 -0.389 RESID 29 (L): HA 3.778 3.778 4.031 -0.253 RESID 29 (L): CA 55.982 55.982 58.194 -2.212 RESID 29 (L): CB 38.954 38.954 41.601 -2.647 RESID 29 (L): H 8.399 8.399 8.213 0.186 RESID 30 (N): N 114.059 114.059 116.355 -2.296 RESID 30 (N): HA 4.398 4.398 4.457 -0.059 RESID 30 (N): CA 52.480 52.480 55.673 -3.193 RESID 30 (N): CB 36.132 36.132 37.916 -1.784 RESID 30 (N): H 8.156 8.156 7.995 0.161 RESID 31 (F): N 123.816 123.816 120.821 2.995 RESID 31 (F): HA 4.127 4.127 4.127 0.000 RESID 31 (F): CA 58.819 58.819 59.891 -1.072 RESID 31 (F): CB 37.176 37.176 38.804 -1.629 RESID 31 (F): H 8.033 8.033 7.804 0.229 RESID 32 (F): N 115.681 115.681 113.891 1.790 RESID 32 (F): HA 4.653 4.653 4.451 0.202 RESID 32 (F): CA 54.039 54.039 55.046 -1.007 RESID 32 (F): CB 35.047 35.047 37.661 -2.614 RESID 32 (F): H 7.622 7.622 7.692 -0.070 RESID 33 (S): N 113.797 113.797 117.015 -3.218 RESID 33 (S): HA 4.111 4.111 4.181 -0.070 RESID 33 (S): CA 59.041 59.041 61.622 -2.581 RESID 33 (S): CB 60.339 60.339 63.337 -2.998 RESID 33 (S): H 6.834 6.834 7.748 -0.914 RESID 34 (D): N 119.155 119.155 121.442 -2.287 RESID 34 (D): HA 4.581 4.581 4.803 -0.222 RESID 34 (D): CA 51.606 51.606 53.431 -1.825 RESID 34 (D): CB 37.727 37.727 40.549 -2.822 RESID 34 (D): H 8.717 8.717 8.586 0.131 RESID 35 (C): N 117.269 117.269 116.693 0.576 RESID 35 (C): HA 4.508 4.508 4.656 -0.148 RESID 35 (C): CA 54.961 54.961 57.196 -2.235 RESID 35 (C): CB 27.986 27.986 30.867 -2.881 RESID 35 (C): H 8.009 8.009 7.793 0.216 RESID 36 (R): N 123.980 123.980 120.920 3.060 RESID 36 (R): HA 4.289 4.289 4.619 -0.330 RESID 36 (R): CA 52.728 52.728 55.130 -2.402 RESID 36 (R): CB 26.279 26.279 32.937 -6.658 RESID 36 (R): H 8.666 8.666 8.496 0.170 RESID 37 (I): N 128.014 128.014 124.169 3.845 RESID 37 (I): HA 4.211 4.211 4.167 0.044 RESID 37 (I): CA 58.579 58.579 60.786 -2.207 RESID 37 (I): CB 36.026 36.026 39.574 -3.548 RESID 37 (I): H 8.084 8.084 8.521 -0.437 RESID 38 (R): N 133.264 133.264 124.028 9.236 RESID 38 (R): HA 3.845 3.845 4.138 -0.293 RESID 38 (R): CA 54.767 54.767 57.235 -2.468 RESID 38 (R): CB 27.829 27.829 30.253 -2.424 RESID 38 (R): H 8.662 8.662 8.567 0.095 RESID 39 (N): N 117.723 117.723 122.847 -5.124 RESID 39 (N): HA 4.182 4.182 4.401 -0.219 RESID 39 (N): CA 51.702 51.702 55.907 -4.205 RESID 39 (N): CB 34.846 34.846 38.595 -3.749 RESID 39 (N): H 8.992 8.992 8.748 0.244 RESID 40 (G): N 108.314 108.314 109.010 -0.696 RESID 40 (G): CA 44.283 44.283 45.090 -0.807 RESID 40 (G): H 7.949 7.949 7.686 0.263 RESID 41 (E): N 124.398 124.398 118.748 5.650 RESID 41 (E): HA 3.812 3.812 3.829 -0.017 RESID 41 (E): CA 56.741 56.741 57.933 -1.192 RESID 41 (E): CB 26.718 26.718 27.913 -1.196 RESID 41 (E): H 9.235 9.235 8.574 0.661 RESID 42 (N): N 113.155 113.155 115.765 -2.610 RESID 42 (N): HA 4.507 4.507 4.855 -0.348 RESID 42 (N): CA 51.901 51.901 53.209 -1.308 RESID 42 (N): CB 36.065 36.065 40.103 -4.038 RESID 42 (N): H 7.523 7.523 8.167 -0.644 RESID 43 (G): N 109.898 109.898 107.364 2.534 RESID 43 (G): CA 42.561 42.561 44.882 -2.321 RESID 43 (G): H 8.131 8.131 8.054 0.077 RESID 44 (I): N 119.116 119.116 122.382 -3.266 RESID 44 (I): HA 3.777 3.777 4.487 -0.710 RESID 44 (I): CA 58.280 58.280 60.323 -2.043 RESID 44 (I): CB 36.145 36.145 37.343 -1.198 RESID 44 (I): H 6.715 6.715 7.512 -0.797 RESID 45 (H): N 124.064 124.064 128.420 -4.356 RESID 45 (H): HA 4.883 4.883 4.149 0.734 RESID 45 (H): CA 49.681 49.681 54.726 -5.045 RESID 45 (H): CB 25.934 25.934 28.854 -2.920 RESID 45 (H): H 8.493 8.493 8.509 -0.016 RESID 46 (F): N 123.886 123.886 123.471 0.415 RESID 46 (F): HA 4.563 4.563 4.563 0.000 RESID 46 (F): CA 57.122 57.122 57.182 -0.060 RESID 46 (F): CB 36.299 36.299 38.979 -2.680 RESID 46 (F): H 9.014 9.014 7.087 1.927 RESID 47 (L): N 124.343 124.343 120.835 3.508 RESID 47 (L): HA 4.504 4.504 4.641 -0.137 RESID 47 (L): CA 51.885 51.885 53.864 -1.979 RESID 47 (L): CB 38.896 38.896 44.101 -5.205 RESID 47 (L): H 8.066 8.066 8.401 -0.335 RESID 48 (L): N 122.809 122.809 117.389 5.420 RESID 48 (L): HA 4.825 4.825 4.439 0.386 RESID 48 (L): CA 50.930 50.930 54.206 -3.276 RESID 48 (L): CB 41.655 41.655 44.467 -2.812 RESID 48 (L): H 8.754 8.754 8.119 0.635 RESID 49 (N): N 119.420 119.420 117.972 1.448 RESID 49 (N): HA 4.791 4.791 4.937 -0.146 RESID 49 (N): CA 48.595 48.595 52.846 -4.251 RESID 49 (N): CB 36.735 36.735 39.615 -2.880 RESID 49 (N): H 8.757 8.757 8.316 0.441 RESID 50 (R): N 119.367 119.367 119.759 -0.392 RESID 50 (R): HA 4.026 4.026 4.127 -0.101 RESID 50 (R): CA 55.918 55.918 58.381 -2.463 RESID 50 (R): CB 27.194 27.194 29.999 -2.805 RESID 50 (R): H 8.618 8.618 8.728 -0.110 RESID 51 (D): N 116.650 116.650 116.053 0.597 RESID 51 (D): HA 4.585 4.585 4.735 -0.150 RESID 51 (D): CA 51.280 51.280 53.290 -2.010 RESID 51 (D): CB 38.544 38.544 40.891 -2.347 RESID 51 (D): H 7.577 7.577 7.750 -0.173 RESID 52 (G): N 107.719 107.719 107.824 -0.105 RESID 52 (G): CA 43.341 43.341 45.698 -2.357 RESID 52 (G): H 8.171 8.171 8.059 0.112 RESID 53 (K): N 119.174 119.174 119.435 -0.261 RESID 53 (K): HA 4.419 4.419 4.294 0.125 RESID 53 (K): CA 51.788 51.788 56.005 -4.216 RESID 53 (K): CB 30.976 30.976 30.157 0.819 RESID 53 (K): H 7.750 7.750 8.401 -0.651 RESID 54 (R): N 121.126 121.126 119.936 1.190 RESID 54 (R): HA 4.169 4.169 4.469 -0.300 RESID 54 (R): CA 54.949 54.949 55.819 -0.870 RESID 54 (R): CB 28.054 28.054 32.693 -4.638 RESID 54 (R): H 8.570 8.570 8.467 0.103 RESID 55 (R): N 121.856 121.856 119.676 2.180 RESID 55 (R): HA 4.041 4.041 4.352 -0.311 RESID 55 (R): CA 53.172 53.172 55.317 -2.145 RESID 55 (R): CB 29.692 29.692 30.700 -1.008 RESID 55 (R): H 8.352 8.352 8.212 0.140 RESID 56 (G): N 108.554 108.554 107.860 0.694 RESID 56 (G): CA 43.461 43.461 45.551 -2.090 RESID 56 (G): H 8.683 8.683 8.916 -0.233 RESID 57 (D): N 117.136 117.136 116.721 0.415 RESID 57 (D): HA 5.757 5.757 5.241 0.516 RESID 57 (D): CA 49.244 49.244 52.567 -3.323 RESID 57 (D): CB 41.265 41.265 43.074 -1.809 RESID 57 (D): H 8.018 8.018 7.647 0.371 RESID 58 (A): N 122.425 122.425 123.109 -0.684 RESID 58 (A): HA 5.105 5.105 5.051 0.054 RESID 58 (A): CA 48.358 48.358 51.700 -3.342 RESID 58 (A): CB 19.444 19.444 22.807 -3.363 RESID 58 (A): H 9.137 9.137 8.771 0.366 RESID 59 (L): N 121.454 121.454 119.274 2.180 RESID 59 (L): HA 5.247 5.247 5.229 0.018 RESID 59 (L): CA 50.358 50.358 53.784 -3.426 RESID 59 (L): CB 42.166 42.166 46.690 -4.524 RESID 59 (L): H 8.604 8.604 8.672 -0.068 RESID 60 (I): N 123.974 123.974 120.204 3.770 RESID 60 (I): HA 4.838 4.838 4.713 0.125 RESID 60 (I): CA 57.384 57.384 58.977 -1.593 RESID 60 (I): CB 38.147 38.147 39.475 -1.328 RESID 60 (I): H 9.081 9.081 9.150 -0.069 RESID 61 (E): N 126.177 126.177 127.820 -1.643 RESID 61 (E): HA 4.545 4.545 4.413 0.132 RESID 61 (E): CA 52.464 52.464 56.434 -3.970 RESID 61 (E): CB 29.517 29.517 29.619 -0.102 RESID 61 (E): H 8.832 8.832 8.876 -0.044 RESID 62 (M): N 121.191 121.191 126.196 -5.005 RESID 62 (M): HA 5.131 5.131 4.451 0.680 RESID 62 (M): CA 49.938 49.938 55.276 -5.338 RESID 62 (M): CB 30.874 30.874 33.761 -2.887 RESID 62 (M): H 8.854 8.854 7.916 0.938 RESID 63 (E): N 117.598 117.598 120.606 -3.008 RESID 63 (E): HA 4.071 4.071 4.178 -0.107 RESID 63 (E): CA 57.155 57.155 58.582 -1.427 RESID 63 (E): CB 28.080 28.080 30.614 -2.534 RESID 63 (E): H 8.092 8.092 8.408 -0.316 RESID 64 (S): N 109.627 109.627 110.582 -0.955 RESID 64 (S): HA 4.113 4.113 3.515 0.598 RESID 64 (S): CA 54.607 54.607 56.242 -1.635 RESID 64 (S): CB 65.273 65.273 65.608 -0.335 RESID 64 (S): H 7.710 7.710 7.449 0.261 RESID 65 (E): N 121.394 121.394 122.639 -1.245 RESID 65 (E): HA 3.485 3.485 3.988 -0.503 RESID 65 (E): CA 56.100 56.100 60.340 -4.240 RESID 65 (E): CB 26.282 26.282 29.811 -3.530 RESID 65 (E): H 8.364 8.364 8.336 0.028 RESID 66 (Q): N 118.987 118.987 117.339 1.648 RESID 66 (Q): HA 3.902 3.902 4.019 -0.117 RESID 66 (Q): CA 56.438 56.438 58.925 -2.487 RESID 66 (Q): CB 25.394 25.394 28.232 -2.838 RESID 66 (Q): H 7.979 7.979 8.463 -0.484 RESID 67 (D): N 118.539 118.539 118.498 0.041 RESID 67 (D): HA 4.334 4.334 4.550 -0.216 RESID 67 (D): CA 55.727 55.727 56.315 -0.588 RESID 67 (D): CB 41.607 41.607 40.931 0.676 RESID 67 (D): H 7.325 7.325 7.804 -0.479 RESID 68 (V): N 119.502 119.502 121.407 -1.905 RESID 68 (V): HA 3.175 3.175 3.438 -0.263 RESID 68 (V): CA 64.830 64.830 66.588 -1.758 RESID 68 (V): CB 28.834 28.834 31.924 -3.090 RESID 68 (V): H 7.165 7.165 7.076 0.089 RESID 69 (Q): N 115.899 115.899 117.955 -2.056 RESID 69 (Q): HA 3.734 3.734 3.995 -0.261 RESID 69 (Q): CA 56.404 56.404 58.759 -2.355 RESID 69 (Q): CB 25.212 25.212 28.048 -2.836 RESID 69 (Q): H 7.718 7.718 8.420 -0.702 RESID 70 (K): N 118.403 118.403 116.544 1.859 RESID 70 (K): HA 3.928 3.928 4.078 -0.150 RESID 70 (K): CA 55.937 55.937 58.678 -2.741 RESID 70 (K): CB 29.946 29.946 32.186 -2.240 RESID 70 (K): H 7.767 7.767 7.501 0.266 RESID 71 (A): N 124.650 124.650 119.868 4.782 RESID 71 (A): HA 4.027 4.027 4.236 -0.209 RESID 71 (A): CA 52.743 52.743 53.847 -1.104 RESID 71 (A): CB 16.114 16.114 18.701 -2.587 RESID 71 (A): H 8.160 8.160 7.419 0.741 RESID 72 (L): N 116.557 116.557 119.607 -3.050 RESID 72 (L): HA 3.794 3.794 4.165 -0.371 RESID 72 (L): CA 54.664 54.664 56.999 -2.335 RESID 72 (L): CB 38.833 38.833 41.527 -2.694 RESID 72 (L): H 8.055 8.055 8.165 -0.110 RESID 73 (E): N 117.807 117.807 118.895 -1.088 RESID 73 (E): HA 4.090 4.090 4.049 0.041 RESID 73 (E): CA 55.462 55.462 59.519 -4.057 RESID 73 (E): CB 26.806 26.806 29.224 -2.418 RESID 73 (E): H 7.369 7.369 8.083 -0.714 RESID 74 (K): N 116.715 116.715 116.876 -0.161 RESID 74 (K): HA 4.192 4.192 4.440 -0.248 RESID 74 (K): CA 51.741 51.741 55.578 -3.837 RESID 74 (K): CB 28.464 28.464 31.510 -3.046 RESID 74 (K): H 7.805 7.805 7.543 0.262 RESID 75 (H): N 117.177 117.177 118.577 -1.400 RESID 75 (H): HA 4.328 4.328 4.287 0.041 RESID 75 (H): CA 55.811 55.811 59.189 -3.378 RESID 75 (H): CB 29.583 29.583 29.326 0.257 RESID 75 (H): H 7.184 7.184 8.072 -0.888 RESID 76 (R): N 121.753 121.753 117.544 4.209 RESID 76 (R): HA 4.306 4.306 4.431 -0.125 RESID 76 (R): CA 55.719 55.719 56.006 -0.287 RESID 76 (R): CB 33.288 33.288 30.794 2.494 RESID 76 (R): H 9.042 9.042 7.792 1.250 RESID 77 (M): N 117.206 117.206 119.414 -2.208 RESID 77 (M): HA 4.598 4.598 4.697 -0.099 RESID 77 (M): CA 52.590 52.590 54.882 -2.292 RESID 77 (M): CB 31.234 31.234 34.479 -3.245 RESID 77 (M): H 7.835 7.835 8.124 -0.289 RESID 78 (Y): N 117.960 117.960 116.227 1.733 RESID 78 (Y): HA 4.602 4.602 4.802 -0.200 RESID 78 (Y): CA 56.028 56.028 56.132 -0.104 RESID 78 (Y): CB 37.334 37.334 40.604 -3.270 RESID 78 (Y): H 8.359 8.359 8.199 0.160 RESID 79 (M): N 124.673 124.673 121.588 3.085 RESID 79 (M): HA 4.325 4.325 4.404 -0.079 RESID 79 (M): CA 52.338 52.338 55.431 -3.093 RESID 79 (M): CB 31.907 31.907 35.975 -4.068 RESID 79 (M): H 8.642 8.642 8.382 0.260 RESID 80 (G): N 115.191 115.191 115.047 0.144 RESID 80 (G): CA 44.426 44.426 45.954 -1.528 RESID 80 (G): H 8.709 8.709 8.437 0.272 RESID 81 (Q): N 121.981 121.981 121.894 0.087 RESID 81 (Q): HA 4.147 4.147 4.241 -0.094 RESID 81 (Q): CA 53.557 53.557 55.276 -1.719 RESID 81 (Q): CB 26.736 26.736 29.929 -3.193 RESID 81 (Q): H 8.598 8.598 8.324 0.274 RESID 82 (R): N 118.652 118.652 119.206 -0.554 RESID 82 (R): HA 4.500 4.500 4.621 -0.121 RESID 82 (R): CA 51.593 51.593 54.740 -3.147 RESID 82 (R): CB 29.507 29.507 33.826 -4.319 RESID 82 (R): H 7.660 7.660 7.522 0.138 RESID 84 (V): N 125.216 125.216 122.271 2.945 RESID 84 (V): HA 4.318 4.318 4.518 -0.200 RESID 84 (V): CA 58.647 58.647 59.872 -1.225 RESID 84 (V): CB 31.015 31.015 33.397 -2.382 RESID 84 (V): H 8.222 8.222 8.820 -0.598 RESID 86 (V): N 120.000 120.000 124.376 -4.376 RESID 86 (V): HA 4.807 4.807 4.280 0.527 RESID 86 (V): CA 58.928 58.928 61.644 -2.716 RESID 86 (V): CB 33.201 33.201 32.261 0.940 RESID 87 (Y): N 120.377 120.377 126.715 -6.338 RESID 87 (Y): HA 4.624 4.624 4.780 -0.156 RESID 87 (Y): CA 53.444 53.444 56.473 -3.029 RESID 87 (Y): CB 40.105 40.105 43.054 -2.950 RESID 87 (Y): H 8.731 8.731 8.360 0.371 RESID 88 (E): N 122.304 122.304 120.817 1.487 RESID 88 (E): HA 4.350 4.350 4.441 -0.091 RESID 88 (E): CA 53.640 53.640 55.608 -1.968 RESID 88 (E): CB 28.430 28.430 30.480 -2.050 RESID 88 (E): H 8.873 8.873 8.679 0.194 RESID 89 (I): N 125.082 125.082 119.965 5.117 RESID 89 (I): HA 4.258 4.258 4.326 -0.068 RESID 89 (I): CA 55.831 55.831 58.947 -3.116 RESID 89 (I): CB 34.985 34.985 37.420 -2.435 RESID 89 (I): H 7.983 7.983 8.028 -0.045 RESID 90 (N): N 126.142 126.142 125.488 0.654 RESID 90 (N): HA 4.591 4.591 4.735 -0.144 RESID 90 (N): CA 50.615 50.615 53.257 -2.642 RESID 90 (N): CB 36.638 36.638 40.339 -3.701 RESID 90 (N): H 8.890 8.890 8.731 0.159 RESID 91 (N): N 121.333 121.333 120.974 0.359 RESID 91 (N): HA 4.296 4.296 4.319 -0.023 RESID 91 (N): CA 53.950 53.950 56.721 -2.772 RESID 91 (N): CB 36.305 36.305 38.301 -1.996 RESID 91 (N): H 8.867 8.867 8.991 -0.124 RESID 92 (E): N 117.848 117.848 116.588 1.260 RESID 92 (E): HA 4.092 4.092 4.061 0.031 RESID 92 (E): CA 55.551 55.551 58.771 -3.220 RESID 92 (E): CB 26.767 26.767 29.174 -2.407 RESID 92 (E): H 8.869 8.869 8.696 0.173 RESID 93 (D): N 118.819 118.819 115.754 3.065 RESID 93 (D): HA 4.652 4.652 4.843 -0.191 RESID 93 (D): CA 52.137 52.137 54.069 -1.932 RESID 93 (D): CB 39.522 39.522 41.368 -1.846 RESID 93 (D): H 7.965 7.965 8.304 -0.339 RESID 94 (V): N 120.480 120.480 121.311 -0.831 RESID 94 (V): HA 3.274 3.274 3.693 -0.419 RESID 94 (V): CA 64.179 64.179 66.486 -2.307 RESID 94 (V): CB 29.477 29.477 31.752 -2.275 RESID 94 (V): H 7.406 7.406 7.690 -0.284 RESID 95 (D): N 119.806 119.806 120.027 -0.221 RESID 95 (D): HA 4.155 4.155 4.325 -0.170 RESID 95 (D): CA 55.216 55.216 57.319 -2.103 RESID 95 (D): CB 38.627 38.627 40.405 -1.778 RESID 95 (D): H 8.342 8.342 7.599 0.743 RESID 96 (A): N 119.946 119.946 121.320 -1.374 RESID 96 (A): HA 3.926 3.926 4.158 -0.232 RESID 96 (A): CA 52.140 52.140 54.390 -2.250 RESID 96 (A): CB 15.676 15.676 18.490 -2.814 RESID 96 (A): H 8.162 8.162 8.271 -0.109 RESID 97 (L): N 119.391 119.391 120.281 -0.890 RESID 97 (L): HA 3.985 3.985 3.898 0.087 RESID 97 (L): CA 54.831 54.831 57.494 -2.663 RESID 97 (L): CB 39.438 39.438 41.935 -2.497 RESID 97 (L): H 7.679 7.679 7.225 0.454 RESID 98 (M): N 118.055 118.055 115.246 2.809 RESID 98 (M): HA 4.128 4.128 4.073 0.055 RESID 98 (M): CA 54.606 54.606 57.925 -3.319 RESID 98 (M): CB 27.902 27.902 31.469 -3.567 RESID 98 (M): H 8.504 8.504 7.992 0.512 RESID 99 (K): N 119.351 119.351 119.373 -0.022 RESID 99 (K): HA 3.971 3.971 4.109 -0.138 RESID 99 (K): CA 56.301 56.301 58.160 -1.859 RESID 99 (K): CB 29.692 29.692 31.561 -1.869 RESID 99 (K): H 7.986 7.986 7.707 0.279 RESID 100 (S): N 114.964 114.964 113.957 1.007 RESID 100 (S): HA 4.268 4.268 4.275 -0.007 RESID 100 (S): CA 57.764 57.764 60.218 -2.454 RESID 100 (S): CB 60.753 60.753 62.835 -2.082 RESID 100 (S): H 7.711 7.711 7.948 -0.237 RESID 101 (L): N 120.679 120.679 120.002 0.677 RESID 101 (L): HA 4.160 4.160 4.707 -0.547 RESID 101 (L): CA 52.893 52.893 53.597 -0.704 RESID 101 (L): CB 39.541 39.541 41.484 -1.943 RESID 101 (L): H 7.405 7.405 7.275 0.130 RESID 102 (Q): N 117.646 117.646 121.475 -3.829 RESID 102 (Q): HA 4.195 4.195 4.349 -0.154 RESID 102 (Q): CA 53.360 53.360 55.771 -2.411 RESID 102 (Q): CB 26.480 26.480 27.708 -1.228 RESID 102 (Q): H 7.588 7.588 8.152 -0.564 RESID 103 (V): N 120.269 120.269 119.043 1.226 RESID 103 (V): HA 4.015 4.015 4.244 -0.229 RESID 103 (V): CA 59.755 59.755 62.843 -3.088 RESID 103 (V): CB 30.579 30.579 31.917 -1.338 RESID 103 (V): H 7.839 7.839 7.525 0.314 RESID 104 (K): N 125.201 125.201 124.899 0.302 RESID 104 (K): HA 4.343 4.343 4.573 -0.230 RESID 104 (K): CA 53.348 53.348 55.665 -2.317 RESID 104 (K): CB 30.634 30.634 34.656 -4.022 RESID 104 (K): H 8.364 8.364 7.994 0.370 RESID 105 (S): N 117.664 117.664 118.822 -1.158 RESID 105 (S): HA 4.401 4.401 4.623 -0.222 RESID 105 (S): CA 55.611 55.611 58.948 -3.337 RESID 105 (S): CB 61.286 61.286 63.329 -2.043 RESID 105 (S): H 8.354 8.354 8.503 -0.149 N HA C CA CB H RESID 3 (K): 3.909 ----- ----- -2.483 -1.617 -0.115 RESID 4 (L): -0.283 -0.216 ----- -2.102 -3.124 0.489 RESID 5 (E): -2.334 -0.372 ----- -1.820 -1.079 -0.415 RESID 6 (E): 0.824 -0.221 ----- -1.823 -3.019 0.399 RESID 7 (E): 2.365 -0.361 ----- -2.277 -2.865 -0.466 RESID 8 (V): 1.998 0.167 ----- -3.452 -1.020 0.381 RESID 9 (D): -1.676 -0.065 ----- -2.826 -3.358 0.118 RESID 10 (D): 0.788 -0.723 ----- -1.493 -1.434 -0.302 RESID 11 (V): -0.743 0.031 ----- -2.557 -2.350 0.213 RESID 12 (F): 2.987 -0.116 ----- -1.714 -0.607 0.200 RESID 13 (L): 2.573 -0.091 ----- -2.050 -1.136 1.252 RESID 14 (I): -3.603 0.218 ----- -4.106 -2.335 -0.171 RESID 15 (R): 2.802 0.332 ----- -3.276 -2.912 0.347 RESID 16 (A): 4.412 0.601 ----- -3.965 -4.736 -0.107 RESID 17 (Q): 3.396 0.381 ----- -3.570 1.386 0.639 RESID 18 (G): 4.024 ----- ----- -1.777 ----- 0.241 RESID 19 (L): -4.192 -0.244 ----- -2.878 -3.982 1.013 RESID 20 (P): ----- -0.036 ----- -2.337 -3.510 ----- RESID 21 (W): 3.350 0.320 ----- -3.847 -3.306 0.119 RESID 22 (S): -7.547 -0.539 ----- -2.898 -1.425 -0.843 RESID 23 (C): -3.103 0.089 ----- -3.057 -1.724 -0.848 RESID 24 (T): -3.916 0.160 ----- -2.570 -15.623 1.189 RESID 25 (M): -3.098 -0.056 ----- -2.163 -3.212 0.101 RESID 26 (E): 0.018 -0.205 ----- -2.936 -1.959 -0.162 RESID 27 (D): 1.802 -0.150 ----- -1.973 -1.865 -0.329 RESID 28 (V): 2.853 -0.568 ----- 0.067 -3.216 -0.302 RESID 29 (L): -0.389 -0.253 ----- -2.212 -2.647 0.186 RESID 30 (N): -2.296 -0.059 ----- -3.193 -1.784 0.161 RESID 31 (F): 2.995 0.000 ----- -1.072 -1.629 0.229 RESID 32 (F): 1.790 0.202 ----- -1.007 -2.614 -0.070 RESID 33 (S): -3.218 -0.070 ----- -2.581 -2.998 -0.914 RESID 34 (D): -2.287 -0.222 ----- -1.825 -2.822 0.131 RESID 35 (C): 0.576 -0.148 ----- -2.235 -2.881 0.216 RESID 36 (R): 3.060 -0.330 ----- -2.402 -6.658 0.170 RESID 37 (I): 3.845 0.044 ----- -2.207 -3.548 -0.437 RESID 38 (R): 9.236 -0.293 ----- -2.468 -2.424 0.095 RESID 39 (N): -5.124 -0.219 ----- -4.205 -3.749 0.244 RESID 40 (G): -0.696 ----- ----- -0.807 ----- 0.263 RESID 41 (E): 5.650 -0.017 ----- -1.192 -1.196 0.661 RESID 42 (N): -2.610 -0.348 ----- -1.308 -4.038 -0.644 RESID 43 (G): 2.534 ----- ----- -2.321 ----- 0.077 RESID 44 (I): -3.266 -0.710 ----- -2.043 -1.198 -0.797 RESID 45 (H): -4.356 0.734 ----- -5.045 -2.920 -0.016 RESID 46 (F): 0.415 0.000 ----- -0.060 -2.680 1.927 RESID 47 (L): 3.508 -0.137 ----- -1.979 -5.205 -0.335 RESID 48 (L): 5.420 0.386 ----- -3.276 -2.812 0.635 RESID 49 (N): 1.448 -0.146 ----- -4.251 -2.880 0.441 RESID 50 (R): -0.392 -0.101 ----- -2.463 -2.805 -0.110 RESID 51 (D): 0.597 -0.150 ----- -2.010 -2.347 -0.173 RESID 52 (G): -0.105 ----- ----- -2.357 ----- 0.112 RESID 53 (K): -0.261 0.125 ----- -4.216 0.819 -0.651 RESID 54 (R): 1.190 -0.300 ----- -0.870 -4.638 0.103 RESID 55 (R): 2.180 -0.311 ----- -2.145 -1.008 0.140 RESID 56 (G): 0.694 ----- ----- -2.090 ----- -0.233 RESID 57 (D): 0.415 0.516 ----- -3.323 -1.809 0.371 RESID 58 (A): -0.684 0.054 ----- -3.342 -3.363 0.366 RESID 59 (L): 2.180 0.018 ----- -3.426 -4.524 -0.068 RESID 60 (I): 3.770 0.125 ----- -1.593 -1.328 -0.069 RESID 61 (E): -1.643 0.132 ----- -3.970 -0.102 -0.044 RESID 62 (M): -5.005 0.680 ----- -5.338 -2.887 0.938 RESID 63 (E): -3.008 -0.107 ----- -1.427 -2.534 -0.316 RESID 64 (S): -0.955 0.598 ----- -1.635 -0.335 0.261 RESID 65 (E): -1.245 -0.503 ----- -4.240 -3.530 0.028 RESID 66 (Q): 1.648 -0.117 ----- -2.487 -2.838 -0.484 RESID 67 (D): 0.041 -0.216 ----- -0.588 0.676 -0.479 RESID 68 (V): -1.905 -0.263 ----- -1.758 -3.090 0.089 RESID 69 (Q): -2.056 -0.261 ----- -2.355 -2.836 -0.702 RESID 70 (K): 1.859 -0.150 ----- -2.741 -2.240 0.266 RESID 71 (A): 4.782 -0.209 ----- -1.104 -2.587 0.741 RESID 72 (L): -3.050 -0.371 ----- -2.335 -2.694 -0.110 RESID 73 (E): -1.088 0.041 ----- -4.057 -2.418 -0.714 RESID 74 (K): -0.161 -0.248 ----- -3.837 -3.046 0.262 RESID 75 (H): -1.400 0.041 ----- -3.378 0.257 -0.888 RESID 76 (R): 4.209 -0.125 ----- -0.287 2.494 1.250 RESID 77 (M): -2.208 -0.099 ----- -2.292 -3.245 -0.289 RESID 78 (Y): 1.733 -0.200 ----- -0.104 -3.270 0.160 RESID 79 (M): 3.085 -0.079 ----- -3.093 -4.068 0.260 RESID 80 (G): 0.144 ----- ----- -1.528 ----- 0.272 RESID 81 (Q): 0.087 -0.094 ----- -1.719 -3.193 0.274 RESID 82 (R): -0.554 -0.121 ----- -3.147 -4.319 0.138 RESID 84 (V): 2.945 -0.200 ----- -1.225 -2.382 -0.598 RESID 86 (V): -4.376 0.527 ----- -2.716 0.940 ----- RESID 87 (Y): -6.338 -0.156 ----- -3.029 -2.950 0.371 RESID 88 (E): 1.487 -0.091 ----- -1.968 -2.050 0.194 RESID 89 (I): 5.117 -0.068 ----- -3.116 -2.435 -0.045 RESID 90 (N): 0.654 -0.144 ----- -2.642 -3.701 0.159 RESID 91 (N): 0.359 -0.023 ----- -2.772 -1.996 -0.124 RESID 92 (E): 1.260 0.031 ----- -3.220 -2.407 0.173 RESID 93 (D): 3.065 -0.191 ----- -1.932 -1.846 -0.339 RESID 94 (V): -0.831 -0.419 ----- -2.307 -2.275 -0.284 RESID 95 (D): -0.221 -0.170 ----- -2.103 -1.778 0.743 RESID 96 (A): -1.374 -0.232 ----- -2.250 -2.814 -0.109 RESID 97 (L): -0.890 0.087 ----- -2.663 -2.497 0.454 RESID 98 (M): 2.809 0.055 ----- -3.319 -3.567 0.512 RESID 99 (K): -0.022 -0.138 ----- -1.859 -1.869 0.279 RESID 100 (S): 1.007 -0.007 ----- -2.454 -2.082 -0.237 RESID 101 (L): 0.677 -0.547 ----- -0.704 -1.943 0.130 RESID 102 (Q): -3.829 -0.154 ----- -2.411 -1.228 -0.564 RESID 103 (V): 1.226 -0.229 ----- -3.088 -1.338 0.314 RESID 104 (K): 0.302 -0.230 ----- -2.317 -4.022 0.370 RESID 105 (S): -1.158 -0.222 ----- -3.337 -2.043 -0.149 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 101 Average Difference: -0.300 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 95 Average Difference: 0.080 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.645 ppm Count: 102 Average Difference: 2.434 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 3.184 ppm Count: 96 Average Difference: 2.530 +/- 1.942 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 100 Average Difference: -0.067 +/- 0.489 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.043 3.824 RESID 2 (S): HA 4.707 4.707 4.361 0.346 RESID 2 (S): CA 55.678 55.678 58.940 -3.261 RESID 2 (S): CB 61.009 61.009 63.854 -2.845 RESID 2 (S): H 8.195 8.195 8.617 -0.422 RESID 3 (K): N 123.188 123.188 122.635 0.553 RESID 3 (K): CA 53.708 53.708 56.313 -2.605 RESID 3 (K): CB 30.374 30.374 32.862 -2.489 RESID 3 (K): H 8.427 8.427 8.621 -0.194 RESID 4 (L): N 123.342 123.342 123.560 -0.218 RESID 4 (L): HA 4.204 4.204 4.890 -0.686 RESID 4 (L): CA 52.990 52.990 54.020 -1.030 RESID 4 (L): CB 39.667 39.667 45.079 -5.412 RESID 4 (L): H 8.311 8.311 8.420 -0.109 RESID 5 (E): N 120.431 120.431 119.974 0.457 RESID 5 (E): HA 4.157 4.157 4.541 -0.384 RESID 5 (E): CA 54.230 54.230 56.007 -1.776 RESID 5 (E): CB 27.847 27.847 29.625 -1.778 RESID 5 (E): H 8.321 8.321 8.650 -0.329 RESID 6 (E): N 120.027 120.027 122.246 -2.219 RESID 6 (E): HA 4.191 4.191 4.401 -0.210 RESID 6 (E): CA 53.842 53.842 56.049 -2.207 RESID 6 (E): CB 27.723 27.723 30.930 -3.207 RESID 6 (E): H 8.177 8.177 8.332 -0.155 RESID 7 (E): N 121.663 121.663 123.809 -2.146 RESID 7 (E): HA 4.191 4.191 4.599 -0.408 RESID 7 (E): CA 53.679 53.679 56.102 -2.423 RESID 7 (E): CB 27.548 27.548 29.369 -1.821 RESID 7 (E): H 8.228 8.228 8.568 -0.340 RESID 8 (V): N 120.733 120.733 118.589 2.144 RESID 8 (V): HA 4.086 4.086 4.288 -0.202 RESID 8 (V): CA 59.139 59.139 61.197 -2.058 RESID 8 (V): CB 30.700 30.700 33.009 -2.309 RESID 8 (V): H 8.102 8.102 7.757 0.345 RESID 9 (D): N 124.190 124.190 119.088 5.102 RESID 9 (D): HA 4.557 4.557 4.586 -0.029 RESID 9 (D): CA 51.180 51.180 54.383 -3.203 RESID 9 (D): CB 38.781 38.781 42.034 -3.253 RESID 9 (D): H 8.313 8.313 8.199 0.114 RESID 10 (D): N 120.966 120.966 119.748 1.218 RESID 10 (D): HA 4.379 4.379 4.309 0.070 RESID 10 (D): CA 51.555 51.555 54.227 -2.672 RESID 10 (D): CB 39.138 39.138 39.812 -0.674 RESID 10 (D): H 8.106 8.106 8.418 -0.312 RESID 11 (V): N 119.321 119.321 120.645 -1.324 RESID 11 (V): HA 3.919 3.919 3.974 -0.055 RESID 11 (V): CA 58.721 58.721 61.277 -2.556 RESID 11 (V): CB 31.300 31.300 33.264 -1.964 RESID 11 (V): H 7.528 7.528 7.073 0.455 RESID 12 (F): N 125.723 125.723 127.102 -1.379 RESID 12 (F): HA 4.586 4.586 4.758 -0.172 RESID 12 (F): CA 53.764 53.764 55.652 -1.888 RESID 12 (F): CB 37.698 37.698 38.844 -1.147 RESID 12 (F): H 8.573 8.573 8.285 0.288 RESID 13 (L): N 123.923 123.923 120.847 3.076 RESID 13 (L): HA 5.232 5.232 5.231 0.001 RESID 13 (L): CA 51.361 51.361 53.596 -2.235 RESID 13 (L): CB 44.651 44.651 46.134 -1.483 RESID 13 (L): H 8.794 8.794 7.626 1.168 RESID 14 (I): N 114.563 114.563 114.514 0.049 RESID 14 (I): HA 4.891 4.891 5.161 -0.270 RESID 14 (I): CA 55.381 55.381 58.801 -3.420 RESID 14 (I): CB 39.318 39.318 42.448 -3.130 RESID 14 (I): H 8.316 8.316 8.364 -0.048 RESID 15 (R): N 122.555 122.555 121.655 0.900 RESID 15 (R): HA 5.334 5.334 4.911 0.423 RESID 15 (R): CA 51.293 51.293 55.108 -3.815 RESID 15 (R): CB 31.850 31.850 33.545 -1.695 RESID 15 (R): H 9.231 9.231 8.931 0.300 RESID 16 (A): N 127.755 127.755 126.228 1.527 RESID 16 (A): HA 5.696 5.696 5.465 0.231 RESID 16 (A): CA 46.775 46.775 50.998 -4.223 RESID 16 (A): CB 18.337 18.337 20.949 -2.612 RESID 16 (A): H 9.005 9.005 8.881 0.124 RESID 17 (Q): N 121.076 121.076 124.521 -3.445 RESID 17 (Q): HA 5.135 5.135 4.504 0.631 RESID 17 (Q): CA 51.832 51.832 55.381 -3.549 RESID 17 (Q): CB 30.738 30.738 30.123 0.615 RESID 17 (Q): H 9.557 9.557 8.138 1.419 RESID 18 (G): N 110.950 110.950 108.946 2.004 RESID 18 (G): CA 42.822 42.822 44.549 -1.727 RESID 18 (G): H 8.294 8.294 8.379 -0.085 RESID 19 (L): N 118.809 118.809 122.285 -3.476 RESID 19 (L): HA 4.032 4.032 4.350 -0.318 RESID 19 (L): CA 50.705 50.705 53.531 -2.826 RESID 19 (L): CB 37.568 37.568 41.708 -4.140 RESID 19 (L): H 8.292 8.292 7.524 0.768 RESID 20 (P): HA 4.292 4.292 4.552 -0.260 RESID 20 (P): CA 60.101 60.101 62.320 -2.219 RESID 20 (P): CB 29.199 29.199 32.711 -3.512 RESID 21 (W): N 124.383 124.383 122.131 2.252 RESID 21 (W): HA 4.690 4.690 4.404 0.286 RESID 21 (W): CA 56.237 56.237 59.537 -3.300 RESID 21 (W): CB 25.965 25.965 29.730 -3.764 RESID 21 (W): H 8.527 8.527 8.575 -0.048 RESID 22 (S): N 109.532 109.532 116.416 -6.884 RESID 22 (S): HA 4.099 4.099 4.694 -0.595 RESID 22 (S): CA 54.162 54.162 57.462 -3.300 RESID 22 (S): CB 60.334 60.334 62.362 -2.028 RESID 22 (S): H 7.436 7.436 7.936 -0.500 RESID 23 (C): N 119.744 119.744 123.180 -3.436 RESID 23 (C): HA 4.466 4.466 4.452 0.014 RESID 23 (C): CA 55.975 55.975 58.786 -2.811 RESID 23 (C): CB 25.489 25.489 28.287 -2.798 RESID 23 (C): H 7.221 7.221 8.148 -0.927 RESID 24 (T): N 115.371 115.371 117.034 -1.663 RESID 24 (T): HA 4.697 4.697 4.472 0.225 RESID 24 (T): CA 57.172 57.172 61.461 -4.289 RESID 24 (T): CB 56.222 56.222 71.347 -15.125 RESID 24 (T): H 9.082 9.082 7.977 1.105 RESID 25 (M): N 118.539 118.539 122.104 -3.565 RESID 25 (M): HA 4.161 4.161 4.156 0.005 RESID 25 (M): CA 57.241 57.241 59.790 -2.549 RESID 25 (M): CB 29.452 29.452 32.599 -3.147 RESID 25 (M): H 8.794 8.794 8.900 -0.106 RESID 26 (E): N 118.967 118.967 120.412 -1.445 RESID 26 (E): HA 3.802 3.802 4.063 -0.261 RESID 26 (E): CA 57.247 57.247 60.309 -3.062 RESID 26 (E): CB 26.663 26.663 28.813 -2.150 RESID 26 (E): H 8.462 8.462 8.619 -0.157 RESID 27 (D): N 118.711 118.711 118.074 0.637 RESID 27 (D): HA 4.299 4.299 4.406 -0.107 RESID 27 (D): CA 55.071 55.071 57.190 -2.119 RESID 27 (D): CB 38.656 38.656 40.318 -1.662 RESID 27 (D): H 7.812 7.812 8.451 -0.639 RESID 28 (V): N 120.825 120.825 120.644 0.181 RESID 28 (V): HA 3.444 3.444 3.942 -0.498 RESID 28 (V): CA 64.841 64.841 65.145 -0.304 RESID 28 (V): CB 29.052 29.052 32.155 -3.103 RESID 28 (V): H 7.528 7.528 7.360 0.168 RESID 29 (L): N 120.586 120.586 120.682 -0.096 RESID 29 (L): HA 3.778 3.778 3.962 -0.184 RESID 29 (L): CA 55.982 55.982 58.204 -2.222 RESID 29 (L): CB 38.954 38.954 41.455 -2.501 RESID 29 (L): H 8.399 8.399 8.463 -0.064 RESID 30 (N): N 114.059 114.059 116.894 -2.835 RESID 30 (N): HA 4.398 4.398 4.546 -0.148 RESID 30 (N): CA 52.480 52.480 56.192 -3.712 RESID 30 (N): CB 36.132 36.132 38.773 -2.641 RESID 30 (N): H 8.156 8.156 7.876 0.280 RESID 31 (F): N 123.816 123.816 123.085 0.731 RESID 31 (F): HA 4.127 4.127 4.100 0.027 RESID 31 (F): CA 58.819 58.819 60.831 -2.012 RESID 31 (F): CB 37.176 37.176 39.019 -1.843 RESID 31 (F): H 8.033 8.033 8.194 -0.161 RESID 32 (F): N 115.681 115.681 116.768 -1.087 RESID 32 (F): HA 4.653 4.653 4.421 0.232 RESID 32 (F): CA 54.039 54.039 56.641 -2.602 RESID 32 (F): CB 35.047 35.047 36.563 -1.516 RESID 32 (F): H 7.622 7.622 8.643 -1.021 RESID 33 (S): N 113.797 113.797 118.052 -4.255 RESID 33 (S): HA 4.111 4.111 4.138 -0.027 RESID 33 (S): CA 59.041 59.041 61.822 -2.781 RESID 33 (S): CB 60.339 60.339 63.307 -2.968 RESID 33 (S): H 6.834 6.834 7.687 -0.853 RESID 34 (D): N 119.155 119.155 120.374 -1.219 RESID 34 (D): HA 4.581 4.581 4.745 -0.164 RESID 34 (D): CA 51.606 51.606 54.952 -3.346 RESID 34 (D): CB 37.727 37.727 40.743 -3.016 RESID 34 (D): H 8.717 8.717 8.609 0.108 RESID 35 (C): N 117.269 117.269 116.677 0.592 RESID 35 (C): HA 4.508 4.508 4.630 -0.122 RESID 35 (C): CA 54.961 54.961 57.218 -2.257 RESID 35 (C): CB 27.986 27.986 30.910 -2.924 RESID 35 (C): H 8.009 8.009 7.683 0.326 RESID 36 (R): N 123.980 123.980 123.712 0.268 RESID 36 (R): HA 4.289 4.289 4.581 -0.292 RESID 36 (R): CA 52.728 52.728 54.035 -1.307 RESID 36 (R): CB 26.279 26.279 29.492 -3.213 RESID 36 (R): H 8.666 8.666 8.738 -0.072 RESID 37 (I): N 128.014 128.014 124.804 3.210 RESID 37 (I): HA 4.211 4.211 3.875 0.336 RESID 37 (I): CA 58.579 58.579 61.716 -3.137 RESID 37 (I): CB 36.026 36.026 38.681 -2.655 RESID 37 (I): H 8.084 8.084 8.557 -0.473 RESID 38 (R): N 133.264 133.264 125.998 7.266 RESID 38 (R): HA 3.845 3.845 4.066 -0.221 RESID 38 (R): CA 54.767 54.767 57.474 -2.707 RESID 38 (R): CB 27.829 27.829 31.002 -3.173 RESID 38 (R): H 8.662 8.662 8.449 0.213 RESID 39 (N): N 117.723 117.723 122.932 -5.209 RESID 39 (N): HA 4.182 4.182 4.285 -0.103 RESID 39 (N): CA 51.702 51.702 56.439 -4.737 RESID 39 (N): CB 34.846 34.846 37.847 -3.001 RESID 39 (N): H 8.992 8.992 9.289 -0.297 RESID 40 (G): N 108.314 108.314 107.143 1.171 RESID 40 (G): CA 44.283 44.283 45.239 -0.956 RESID 40 (G): H 7.949 7.949 8.289 -0.340 RESID 41 (E): N 124.398 124.398 121.048 3.350 RESID 41 (E): HA 3.812 3.812 4.275 -0.463 RESID 41 (E): CA 56.741 56.741 57.634 -0.893 RESID 41 (E): CB 26.718 26.718 30.006 -3.288 RESID 41 (E): H 9.235 9.235 8.459 0.776 RESID 42 (N): N 113.155 113.155 119.025 -5.870 RESID 42 (N): HA 4.507 4.507 4.649 -0.142 RESID 42 (N): CA 51.901 51.901 55.871 -3.970 RESID 42 (N): CB 36.065 36.065 38.364 -2.299 RESID 42 (N): H 7.523 7.523 8.457 -0.934 RESID 43 (G): N 109.898 109.898 107.018 2.880 RESID 43 (G): CA 42.561 42.561 45.546 -2.985 RESID 43 (G): H 8.131 8.131 7.729 0.402 RESID 44 (I): N 119.116 119.116 122.797 -3.681 RESID 44 (I): HA 3.777 3.777 4.299 -0.522 RESID 44 (I): CA 58.280 58.280 62.087 -3.807 RESID 44 (I): CB 36.145 36.145 37.267 -1.122 RESID 44 (I): H 6.715 6.715 7.259 -0.544 RESID 45 (H): N 124.064 124.064 126.760 -2.696 RESID 45 (H): HA 4.883 4.883 4.374 0.509 RESID 45 (H): CA 49.681 49.681 54.196 -4.515 RESID 45 (H): CB 25.934 25.934 30.929 -4.995 RESID 45 (H): H 8.493 8.493 9.034 -0.541 RESID 46 (F): N 123.886 123.886 116.548 7.338 RESID 46 (F): HA 4.563 4.563 4.918 -0.355 RESID 46 (F): CA 57.122 57.122 56.537 0.585 RESID 46 (F): CB 36.299 36.299 39.127 -2.828 RESID 46 (F): H 9.014 9.014 7.674 1.340 RESID 47 (L): N 124.343 124.343 123.663 0.680 RESID 47 (L): HA 4.504 4.504 4.198 0.306 RESID 47 (L): CA 51.885 51.885 55.042 -3.157 RESID 47 (L): CB 38.896 38.896 41.818 -2.922 RESID 47 (L): H 8.066 8.066 7.933 0.133 RESID 48 (L): N 122.809 122.809 123.341 -0.532 RESID 48 (L): HA 4.825 4.825 4.595 0.230 RESID 48 (L): CA 50.930 50.930 53.248 -2.318 RESID 48 (L): CB 41.655 41.655 44.873 -3.217 RESID 48 (L): H 8.754 8.754 7.944 0.810 RESID 49 (N): N 119.420 119.420 118.265 1.155 RESID 49 (N): HA 4.791 4.791 4.743 0.048 RESID 49 (N): CA 48.595 48.595 53.167 -4.572 RESID 49 (N): CB 36.735 36.735 39.430 -2.695 RESID 49 (N): H 8.757 8.757 8.297 0.460 RESID 50 (R): N 119.367 119.367 121.149 -1.782 RESID 50 (R): HA 4.026 4.026 4.135 -0.109 RESID 50 (R): CA 55.918 55.918 58.568 -2.650 RESID 50 (R): CB 27.194 27.194 29.950 -2.756 RESID 50 (R): H 8.618 8.618 8.753 -0.135 RESID 51 (D): N 116.650 116.650 115.165 1.485 RESID 51 (D): HA 4.585 4.585 4.729 -0.144 RESID 51 (D): CA 51.280 51.280 52.862 -1.582 RESID 51 (D): CB 38.544 38.544 40.997 -2.453 RESID 51 (D): H 7.577 7.577 7.875 -0.298 RESID 52 (G): N 107.719 107.719 108.265 -0.546 RESID 52 (G): CA 43.341 43.341 45.733 -2.392 RESID 52 (G): H 8.171 8.171 7.757 0.414 RESID 53 (K): N 119.174 119.174 116.995 2.179 RESID 53 (K): HA 4.419 4.419 4.628 -0.209 RESID 53 (K): CA 51.788 51.788 54.775 -2.987 RESID 53 (K): CB 30.976 30.976 34.081 -3.105 RESID 53 (K): H 7.750 7.750 8.124 -0.374 RESID 54 (R): N 121.126 121.126 121.743 -0.617 RESID 54 (R): HA 4.169 4.169 4.260 -0.091 RESID 54 (R): CA 54.949 54.949 57.099 -2.150 RESID 54 (R): CB 28.054 28.054 31.252 -3.198 RESID 54 (R): H 8.570 8.570 8.208 0.362 RESID 55 (R): N 121.856 121.856 118.679 3.177 RESID 55 (R): HA 4.041 4.041 4.501 -0.460 RESID 55 (R): CA 53.172 53.172 54.913 -1.740 RESID 55 (R): CB 29.692 29.692 31.640 -1.948 RESID 55 (R): H 8.352 8.352 8.120 0.232 RESID 56 (G): N 108.554 108.554 110.499 -1.945 RESID 56 (G): CA 43.461 43.461 44.703 -1.242 RESID 56 (G): H 8.683 8.683 8.631 0.052 RESID 57 (D): N 117.136 117.136 120.960 -3.824 RESID 57 (D): HA 5.757 5.757 5.467 0.290 RESID 57 (D): CA 49.244 49.244 52.471 -3.227 RESID 57 (D): CB 41.265 41.265 44.227 -2.962 RESID 57 (D): H 8.018 8.018 7.568 0.450 RESID 58 (A): N 122.425 122.425 120.081 2.344 RESID 58 (A): HA 5.105 5.105 4.840 0.265 RESID 58 (A): CA 48.358 48.358 50.344 -1.986 RESID 58 (A): CB 19.444 19.444 22.576 -3.132 RESID 58 (A): H 9.137 9.137 8.182 0.955 RESID 59 (L): N 121.454 121.454 119.294 2.160 RESID 59 (L): HA 5.247 5.247 5.367 -0.120 RESID 59 (L): CA 50.358 50.358 53.251 -2.893 RESID 59 (L): CB 42.166 42.166 46.056 -3.890 RESID 59 (L): H 8.604 8.604 7.933 0.671 RESID 60 (I): N 123.974 123.974 121.373 2.601 RESID 60 (I): HA 4.838 4.838 4.749 0.089 RESID 60 (I): CA 57.384 57.384 58.118 -0.734 RESID 60 (I): CB 38.147 38.147 40.103 -1.956 RESID 60 (I): H 9.081 9.081 9.032 0.049 RESID 61 (E): N 126.177 126.177 125.427 0.750 RESID 61 (E): HA 4.545 4.545 4.515 0.030 RESID 61 (E): CA 52.464 52.464 55.518 -3.054 RESID 61 (E): CB 29.517 29.517 30.941 -1.424 RESID 61 (E): H 8.832 8.832 8.497 0.335 RESID 62 (M): N 121.191 121.191 126.144 -4.953 RESID 62 (M): HA 5.131 5.131 4.515 0.616 RESID 62 (M): CA 49.938 49.938 53.970 -4.032 RESID 62 (M): CB 30.874 30.874 34.430 -3.556 RESID 62 (M): H 8.854 8.854 8.320 0.534 RESID 63 (E): N 117.598 117.598 123.314 -5.716 RESID 63 (E): HA 4.071 4.071 4.117 -0.046 RESID 63 (E): CA 57.155 57.155 58.800 -1.645 RESID 63 (E): CB 28.080 28.080 30.516 -2.436 RESID 63 (E): H 8.092 8.092 8.624 -0.532 RESID 64 (S): N 109.627 109.627 108.985 0.642 RESID 64 (S): HA 4.113 4.113 3.765 0.348 RESID 64 (S): CA 54.607 54.607 56.962 -2.355 RESID 64 (S): CB 65.273 65.273 65.696 -0.423 RESID 64 (S): H 7.710 7.710 7.598 0.112 RESID 65 (E): N 121.394 121.394 122.006 -0.612 RESID 65 (E): HA 3.485 3.485 3.960 -0.475 RESID 65 (E): CA 56.100 56.100 60.752 -4.652 RESID 65 (E): CB 26.282 26.282 29.717 -3.435 RESID 65 (E): H 8.364 8.364 8.456 -0.092 RESID 66 (Q): N 118.987 118.987 117.501 1.486 RESID 66 (Q): HA 3.902 3.902 4.000 -0.098 RESID 66 (Q): CA 56.438 56.438 59.178 -2.740 RESID 66 (Q): CB 25.394 25.394 28.120 -2.726 RESID 66 (Q): H 7.979 7.979 8.432 -0.453 RESID 67 (D): N 118.539 118.539 117.648 0.891 RESID 67 (D): HA 4.334 4.334 4.485 -0.151 RESID 67 (D): CA 55.727 55.727 56.666 -0.939 RESID 67 (D): CB 41.607 41.607 41.172 0.435 RESID 67 (D): H 7.325 7.325 7.851 -0.526 RESID 68 (V): N 119.502 119.502 120.805 -1.303 RESID 68 (V): HA 3.175 3.175 3.597 -0.422 RESID 68 (V): CA 64.830 64.830 66.099 -1.269 RESID 68 (V): CB 28.834 28.834 31.689 -2.855 RESID 68 (V): H 7.165 7.165 7.497 -0.332 RESID 69 (Q): N 115.899 115.899 116.844 -0.945 RESID 69 (Q): HA 3.734 3.734 3.929 -0.195 RESID 69 (Q): CA 56.404 56.404 58.017 -1.613 RESID 69 (Q): CB 25.212 25.212 27.920 -2.708 RESID 69 (Q): H 7.718 7.718 7.982 -0.264 RESID 70 (K): N 118.403 118.403 119.072 -0.669 RESID 70 (K): HA 3.928 3.928 4.192 -0.264 RESID 70 (K): CA 55.937 55.937 58.572 -2.635 RESID 70 (K): CB 29.946 29.946 31.497 -1.551 RESID 70 (K): H 7.767 7.767 7.512 0.255 RESID 71 (A): N 124.650 124.650 122.421 2.229 RESID 71 (A): HA 4.027 4.027 4.217 -0.190 RESID 71 (A): CA 52.743 52.743 54.794 -2.051 RESID 71 (A): CB 16.114 16.114 18.401 -2.287 RESID 71 (A): H 8.160 8.160 7.605 0.555 RESID 72 (L): N 116.557 116.557 117.108 -0.551 RESID 72 (L): HA 3.794 3.794 3.984 -0.190 RESID 72 (L): CA 54.664 54.664 56.265 -1.601 RESID 72 (L): CB 38.833 38.833 41.222 -2.389 RESID 72 (L): H 8.055 8.055 7.553 0.502 RESID 73 (E): N 117.807 117.807 118.803 -0.996 RESID 73 (E): HA 4.090 4.090 4.052 0.038 RESID 73 (E): CA 55.462 55.462 58.349 -2.887 RESID 73 (E): CB 26.806 26.806 29.344 -2.538 RESID 73 (E): H 7.369 7.369 7.700 -0.331 RESID 74 (K): N 116.715 116.715 116.239 0.476 RESID 74 (K): HA 4.192 4.192 4.683 -0.491 RESID 74 (K): CA 51.741 51.741 55.224 -3.483 RESID 74 (K): CB 28.464 28.464 32.130 -3.666 RESID 74 (K): H 7.805 7.805 7.681 0.124 RESID 75 (H): N 117.177 117.177 116.426 0.751 RESID 75 (H): HA 4.328 4.328 4.582 -0.254 RESID 75 (H): CA 55.811 55.811 57.066 -1.255 RESID 75 (H): CB 29.583 29.583 28.912 0.671 RESID 75 (H): H 7.184 7.184 8.168 -0.984 RESID 76 (R): N 121.753 121.753 119.119 2.634 RESID 76 (R): HA 4.306 4.306 4.440 -0.134 RESID 76 (R): CA 55.719 55.719 55.805 -0.086 RESID 76 (R): CB 33.288 33.288 32.143 1.145 RESID 76 (R): H 9.042 9.042 8.089 0.953 RESID 77 (M): N 117.206 117.206 119.121 -1.915 RESID 77 (M): HA 4.598 4.598 4.854 -0.256 RESID 77 (M): CA 52.590 52.590 54.519 -1.929 RESID 77 (M): CB 31.234 31.234 35.047 -3.813 RESID 77 (M): H 7.835 7.835 8.218 -0.383 RESID 78 (Y): N 117.960 117.960 117.762 0.198 RESID 78 (Y): HA 4.602 4.602 4.954 -0.351 RESID 78 (Y): CA 56.028 56.028 54.951 1.077 RESID 78 (Y): CB 37.334 37.334 40.655 -3.321 RESID 78 (Y): H 8.359 8.359 8.479 -0.120 RESID 79 (M): N 124.673 124.673 120.270 4.403 RESID 79 (M): HA 4.325 4.325 4.456 -0.131 RESID 79 (M): CA 52.338 52.338 55.177 -2.839 RESID 79 (M): CB 31.907 31.907 34.853 -2.946 RESID 79 (M): H 8.642 8.642 8.177 0.465 RESID 80 (G): N 115.191 115.191 114.336 0.855 RESID 80 (G): CA 44.426 44.426 46.279 -1.853 RESID 80 (G): H 8.709 8.709 8.481 0.228 RESID 81 (Q): N 121.981 121.981 121.900 0.081 RESID 81 (Q): HA 4.147 4.147 4.472 -0.325 RESID 81 (Q): CA 53.557 53.557 55.469 -1.913 RESID 81 (Q): CB 26.736 26.736 30.950 -4.214 RESID 81 (Q): H 8.598 8.598 8.289 0.309 RESID 82 (R): N 118.652 118.652 119.026 -0.374 RESID 82 (R): HA 4.500 4.500 4.768 -0.268 RESID 82 (R): CA 51.593 51.593 55.043 -3.450 RESID 82 (R): CB 29.507 29.507 34.552 -5.045 RESID 82 (R): H 7.660 7.660 7.571 0.089 RESID 84 (V): N 125.216 125.216 119.854 5.362 RESID 84 (V): HA 4.318 4.318 4.966 -0.648 RESID 84 (V): CA 58.647 58.647 59.793 -1.146 RESID 84 (V): CB 31.015 31.015 35.754 -4.739 RESID 84 (V): H 8.222 8.222 8.583 -0.361 RESID 86 (V): N 120.000 120.000 126.336 -6.336 RESID 86 (V): HA 4.807 4.807 4.937 -0.130 RESID 86 (V): CA 58.928 58.928 61.160 -2.232 RESID 86 (V): CB 33.201 33.201 33.266 -0.064 RESID 87 (Y): N 120.377 120.377 126.951 -6.574 RESID 87 (Y): HA 4.624 4.624 4.876 -0.252 RESID 87 (Y): CA 53.444 53.444 57.059 -3.615 RESID 87 (Y): CB 40.105 40.105 43.350 -3.245 RESID 87 (Y): H 8.731 8.731 8.301 0.430 RESID 88 (E): N 122.304 122.304 126.940 -4.636 RESID 88 (E): HA 4.350 4.350 4.448 -0.098 RESID 88 (E): CA 53.640 53.640 55.992 -2.352 RESID 88 (E): CB 28.430 28.430 30.425 -1.995 RESID 88 (E): H 8.873 8.873 8.351 0.522 RESID 89 (I): N 125.082 125.082 126.720 -1.638 RESID 89 (I): HA 4.258 4.258 4.152 0.106 RESID 89 (I): CA 55.831 55.831 59.999 -4.168 RESID 89 (I): CB 34.985 34.985 38.242 -3.257 RESID 89 (I): H 7.983 7.983 8.254 -0.271 RESID 90 (N): N 126.142 126.142 121.131 5.011 RESID 90 (N): HA 4.591 4.591 4.828 -0.237 RESID 90 (N): CA 50.615 50.615 52.376 -1.761 RESID 90 (N): CB 36.638 36.638 39.664 -3.026 RESID 90 (N): H 8.890 8.890 8.473 0.417 RESID 91 (N): N 121.333 121.333 123.846 -2.513 RESID 91 (N): HA 4.296 4.296 4.290 0.005 RESID 91 (N): CA 53.950 53.950 55.984 -2.034 RESID 91 (N): CB 36.305 36.305 38.173 -1.868 RESID 91 (N): H 8.867 8.867 8.966 -0.099 RESID 92 (E): N 117.848 117.848 117.219 0.629 RESID 92 (E): HA 4.092 4.092 4.047 0.045 RESID 92 (E): CA 55.551 55.551 58.773 -3.221 RESID 92 (E): CB 26.767 26.767 28.823 -2.056 RESID 92 (E): H 8.869 8.869 8.560 0.309 RESID 93 (D): N 118.819 118.819 118.323 0.496 RESID 93 (D): HA 4.652 4.652 4.816 -0.164 RESID 93 (D): CA 52.137 52.137 55.506 -3.369 RESID 93 (D): CB 39.522 39.522 42.873 -3.352 RESID 93 (D): H 7.965 7.965 7.944 0.021 RESID 94 (V): N 120.480 120.480 121.196 -0.716 RESID 94 (V): HA 3.274 3.274 3.684 -0.410 RESID 94 (V): CA 64.179 64.179 66.403 -2.224 RESID 94 (V): CB 29.477 29.477 32.159 -2.682 RESID 94 (V): H 7.406 7.406 7.903 -0.497 RESID 95 (D): N 119.806 119.806 119.995 -0.189 RESID 95 (D): HA 4.155 4.155 4.248 -0.093 RESID 95 (D): CA 55.216 55.216 57.821 -2.605 RESID 95 (D): CB 38.627 38.627 40.418 -1.791 RESID 95 (D): H 8.342 8.342 7.805 0.537 RESID 96 (A): N 119.946 119.946 121.335 -1.389 RESID 96 (A): HA 3.926 3.926 4.184 -0.258 RESID 96 (A): CA 52.140 52.140 54.394 -2.254 RESID 96 (A): CB 15.676 15.676 18.616 -2.940 RESID 96 (A): H 8.162 8.162 8.028 0.134 RESID 97 (L): N 119.391 119.391 119.198 0.193 RESID 97 (L): HA 3.985 3.985 3.881 0.104 RESID 97 (L): CA 54.831 54.831 57.541 -2.710 RESID 97 (L): CB 39.438 39.438 42.002 -2.564 RESID 97 (L): H 7.679 7.679 7.770 -0.091 RESID 98 (M): N 118.055 118.055 116.645 1.410 RESID 98 (M): HA 4.128 4.128 4.101 0.027 RESID 98 (M): CA 54.606 54.606 58.283 -3.677 RESID 98 (M): CB 27.902 27.902 31.922 -4.021 RESID 98 (M): H 8.504 8.504 8.530 -0.026 RESID 99 (K): N 119.351 119.351 118.175 1.176 RESID 99 (K): HA 3.971 3.971 4.040 -0.069 RESID 99 (K): CA 56.301 56.301 58.476 -2.175 RESID 99 (K): CB 29.692 29.692 31.875 -2.183 RESID 99 (K): H 7.986 7.986 7.444 0.542 RESID 100 (S): N 114.964 114.964 113.859 1.105 RESID 100 (S): HA 4.268 4.268 4.190 0.078 RESID 100 (S): CA 57.764 57.764 60.728 -2.964 RESID 100 (S): CB 60.753 60.753 63.235 -2.482 RESID 100 (S): H 7.711 7.711 7.659 0.052 RESID 101 (L): N 120.679 120.679 119.553 1.126 RESID 101 (L): HA 4.160 4.160 4.237 -0.077 RESID 101 (L): CA 52.893 52.893 55.633 -2.740 RESID 101 (L): CB 39.541 39.541 41.889 -2.348 RESID 101 (L): H 7.405 7.405 7.439 -0.034 RESID 102 (Q): N 117.646 117.646 119.025 -1.379 RESID 102 (Q): HA 4.195 4.195 4.228 -0.033 RESID 102 (Q): CA 53.360 53.360 56.173 -2.813 RESID 102 (Q): CB 26.480 26.480 27.164 -0.684 RESID 102 (Q): H 7.588 7.588 7.646 -0.058 RESID 103 (V): N 120.269 120.269 121.368 -1.099 RESID 103 (V): HA 4.015 4.015 4.229 -0.214 RESID 103 (V): CA 59.755 59.755 61.458 -1.703 RESID 103 (V): CB 30.579 30.579 32.563 -1.984 RESID 103 (V): H 7.839 7.839 7.835 0.004 RESID 104 (K): N 125.201 125.201 127.830 -2.629 RESID 104 (K): HA 4.343 4.343 4.446 -0.103 RESID 104 (K): CA 53.348 53.348 56.112 -2.764 RESID 104 (K): CB 30.634 30.634 32.852 -2.219 RESID 104 (K): H 8.364 8.364 8.103 0.261 RESID 105 (S): N 117.664 117.664 116.112 1.552 RESID 105 (S): HA 4.401 4.401 4.679 -0.278 RESID 105 (S): CA 55.611 55.611 57.680 -2.069 RESID 105 (S): CB 61.286 61.286 62.999 -1.713 RESID 105 (S): H 8.354 8.354 8.448 -0.094 N HA C CA CB H RESID 3 (K): 0.553 ----- ----- -2.605 -2.489 -0.194 RESID 4 (L): -0.218 -0.686 ----- -1.030 -5.412 -0.109 RESID 5 (E): 0.457 -0.384 ----- -1.776 -1.778 -0.329 RESID 6 (E): -2.219 -0.210 ----- -2.207 -3.207 -0.155 RESID 7 (E): -2.146 -0.408 ----- -2.423 -1.821 -0.340 RESID 8 (V): 2.144 -0.202 ----- -2.058 -2.309 0.345 RESID 9 (D): 5.102 -0.029 ----- -3.203 -3.253 0.114 RESID 10 (D): 1.218 0.070 ----- -2.672 -0.674 -0.312 RESID 11 (V): -1.324 -0.055 ----- -2.556 -1.964 0.455 RESID 12 (F): -1.379 -0.172 ----- -1.888 -1.147 0.288 RESID 13 (L): 3.076 0.001 ----- -2.235 -1.483 1.168 RESID 14 (I): 0.049 -0.270 ----- -3.420 -3.130 -0.048 RESID 15 (R): 0.900 0.423 ----- -3.815 -1.695 0.300 RESID 16 (A): 1.527 0.231 ----- -4.223 -2.612 0.124 RESID 17 (Q): -3.445 0.631 ----- -3.549 0.615 1.419 RESID 18 (G): 2.004 ----- ----- -1.727 ----- -0.085 RESID 19 (L): -3.476 -0.318 ----- -2.826 -4.140 0.768 RESID 20 (P): ----- -0.260 ----- -2.219 -3.512 ----- RESID 21 (W): 2.252 0.286 ----- -3.300 -3.764 -0.048 RESID 22 (S): -6.884 -0.595 ----- -3.300 -2.028 -0.500 RESID 23 (C): -3.436 0.014 ----- -2.811 -2.798 -0.927 RESID 24 (T): -1.663 0.225 ----- -4.289 -15.125 1.105 RESID 25 (M): -3.565 0.005 ----- -2.549 -3.147 -0.106 RESID 26 (E): -1.445 -0.261 ----- -3.062 -2.150 -0.157 RESID 27 (D): 0.637 -0.107 ----- -2.119 -1.662 -0.639 RESID 28 (V): 0.181 -0.498 ----- -0.304 -3.103 0.168 RESID 29 (L): -0.096 -0.184 ----- -2.222 -2.501 -0.064 RESID 30 (N): -2.835 -0.148 ----- -3.712 -2.641 0.280 RESID 31 (F): 0.731 0.027 ----- -2.012 -1.843 -0.161 RESID 32 (F): -1.087 0.232 ----- -2.602 -1.516 -1.021 RESID 33 (S): -4.255 -0.027 ----- -2.781 -2.968 -0.853 RESID 34 (D): -1.219 -0.164 ----- -3.346 -3.016 0.108 RESID 35 (C): 0.592 -0.122 ----- -2.257 -2.924 0.326 RESID 36 (R): 0.268 -0.292 ----- -1.307 -3.213 -0.072 RESID 37 (I): 3.210 0.336 ----- -3.137 -2.655 -0.473 RESID 38 (R): 7.266 -0.221 ----- -2.707 -3.173 0.213 RESID 39 (N): -5.209 -0.103 ----- -4.737 -3.001 -0.297 RESID 40 (G): 1.171 ----- ----- -0.956 ----- -0.340 RESID 41 (E): 3.350 -0.463 ----- -0.893 -3.288 0.776 RESID 42 (N): -5.870 -0.142 ----- -3.970 -2.299 -0.934 RESID 43 (G): 2.880 ----- ----- -2.985 ----- 0.402 RESID 44 (I): -3.681 -0.522 ----- -3.807 -1.122 -0.544 RESID 45 (H): -2.696 0.509 ----- -4.515 -4.995 -0.541 RESID 46 (F): 7.338 -0.355 ----- 0.585 -2.828 1.340 RESID 47 (L): 0.680 0.306 ----- -3.157 -2.922 0.133 RESID 48 (L): -0.532 0.230 ----- -2.318 -3.217 0.810 RESID 49 (N): 1.155 0.048 ----- -4.572 -2.695 0.460 RESID 50 (R): -1.782 -0.109 ----- -2.650 -2.756 -0.135 RESID 51 (D): 1.485 -0.144 ----- -1.582 -2.453 -0.298 RESID 52 (G): -0.546 ----- ----- -2.392 ----- 0.414 RESID 53 (K): 2.179 -0.209 ----- -2.987 -3.105 -0.374 RESID 54 (R): -0.617 -0.091 ----- -2.150 -3.198 0.362 RESID 55 (R): 3.177 -0.460 ----- -1.740 -1.948 0.232 RESID 56 (G): -1.945 ----- ----- -1.242 ----- 0.052 RESID 57 (D): -3.824 0.290 ----- -3.227 -2.962 0.450 RESID 58 (A): 2.344 0.265 ----- -1.986 -3.132 0.955 RESID 59 (L): 2.160 -0.120 ----- -2.893 -3.890 0.671 RESID 60 (I): 2.601 0.089 ----- -0.734 -1.956 0.049 RESID 61 (E): 0.750 0.030 ----- -3.054 -1.424 0.335 RESID 62 (M): -4.953 0.616 ----- -4.032 -3.556 0.534 RESID 63 (E): -5.716 -0.046 ----- -1.645 -2.436 -0.532 RESID 64 (S): 0.642 0.348 ----- -2.355 -0.423 0.112 RESID 65 (E): -0.612 -0.475 ----- -4.652 -3.435 -0.092 RESID 66 (Q): 1.486 -0.098 ----- -2.740 -2.726 -0.453 RESID 67 (D): 0.891 -0.151 ----- -0.939 0.435 -0.526 RESID 68 (V): -1.303 -0.422 ----- -1.269 -2.855 -0.332 RESID 69 (Q): -0.945 -0.195 ----- -1.613 -2.708 -0.264 RESID 70 (K): -0.669 -0.264 ----- -2.635 -1.551 0.255 RESID 71 (A): 2.229 -0.190 ----- -2.051 -2.287 0.555 RESID 72 (L): -0.551 -0.190 ----- -1.601 -2.389 0.502 RESID 73 (E): -0.996 0.038 ----- -2.887 -2.538 -0.331 RESID 74 (K): 0.476 -0.491 ----- -3.483 -3.666 0.124 RESID 75 (H): 0.751 -0.254 ----- -1.255 0.671 -0.984 RESID 76 (R): 2.634 -0.134 ----- -0.086 1.145 0.953 RESID 77 (M): -1.915 -0.256 ----- -1.929 -3.813 -0.383 RESID 78 (Y): 0.198 -0.351 ----- 1.077 -3.321 -0.120 RESID 79 (M): 4.403 -0.131 ----- -2.839 -2.946 0.465 RESID 80 (G): 0.855 ----- ----- -1.853 ----- 0.228 RESID 81 (Q): 0.081 -0.325 ----- -1.913 -4.214 0.309 RESID 82 (R): -0.374 -0.268 ----- -3.450 -5.045 0.089 RESID 84 (V): 5.362 -0.648 ----- -1.146 -4.739 -0.361 RESID 86 (V): -6.336 -0.130 ----- -2.232 -0.064 ----- RESID 87 (Y): -6.574 -0.252 ----- -3.615 -3.245 0.430 RESID 88 (E): -4.636 -0.098 ----- -2.352 -1.995 0.522 RESID 89 (I): -1.638 0.106 ----- -4.168 -3.257 -0.271 RESID 90 (N): 5.011 -0.237 ----- -1.761 -3.026 0.417 RESID 91 (N): -2.513 0.005 ----- -2.034 -1.868 -0.099 RESID 92 (E): 0.629 0.045 ----- -3.221 -2.056 0.309 RESID 93 (D): 0.496 -0.164 ----- -3.369 -3.352 0.021 RESID 94 (V): -0.716 -0.410 ----- -2.224 -2.682 -0.497 RESID 95 (D): -0.189 -0.093 ----- -2.605 -1.791 0.537 RESID 96 (A): -1.389 -0.258 ----- -2.254 -2.940 0.134 RESID 97 (L): 0.193 0.104 ----- -2.710 -2.564 -0.091 RESID 98 (M): 1.410 0.027 ----- -3.677 -4.021 -0.026 RESID 99 (K): 1.176 -0.069 ----- -2.175 -2.183 0.542 RESID 100 (S): 1.105 0.078 ----- -2.964 -2.482 0.052 RESID 101 (L): 1.126 -0.077 ----- -2.740 -2.348 -0.034 RESID 102 (Q): -1.379 -0.033 ----- -2.813 -0.684 -0.058 RESID 103 (V): -1.099 -0.214 ----- -1.703 -1.984 0.004 RESID 104 (K): -2.629 -0.103 ----- -2.764 -2.219 0.261 RESID 105 (S): 1.552 -0.278 ----- -2.069 -1.713 -0.094 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 101 Average Difference: 0.144 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 95 Average Difference: 0.102 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.708 ppm Count: 102 Average Difference: 2.492 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 3.167 ppm Count: 96 Average Difference: 2.658 +/- 1.731 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 100 Average Difference: -0.060 +/- 0.487 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 117.710 1.157 RESID 2 (S): HA 4.707 4.707 4.467 0.240 RESID 2 (S): CA 55.678 55.678 58.893 -3.215 RESID 2 (S): CB 61.009 61.009 63.485 -2.476 RESID 2 (S): H 8.195 8.195 8.463 -0.268 RESID 3 (K): N 123.188 123.188 121.545 1.643 RESID 3 (K): CA 53.708 53.708 56.426 -2.719 RESID 3 (K): CB 30.374 30.374 32.439 -2.065 RESID 3 (K): H 8.427 8.427 8.208 0.219 RESID 4 (L): N 123.342 123.342 123.413 -0.071 RESID 4 (L): HA 4.204 4.204 4.874 -0.670 RESID 4 (L): CA 52.990 52.990 54.309 -1.319 RESID 4 (L): CB 39.667 39.667 44.271 -4.604 RESID 4 (L): H 8.311 8.311 8.675 -0.364 RESID 5 (E): N 120.431 120.431 118.148 2.283 RESID 5 (E): HA 4.157 4.157 4.592 -0.435 RESID 5 (E): CA 54.230 54.230 56.270 -2.040 RESID 5 (E): CB 27.847 27.847 30.690 -2.843 RESID 5 (E): H 8.321 8.321 8.687 -0.366 RESID 6 (E): N 120.027 120.027 119.687 0.340 RESID 6 (E): HA 4.191 4.191 4.528 -0.337 RESID 6 (E): CA 53.842 53.842 55.667 -1.825 RESID 6 (E): CB 27.723 27.723 32.120 -4.397 RESID 6 (E): H 8.177 8.177 7.735 0.442 RESID 7 (E): N 121.663 121.663 120.646 1.017 RESID 7 (E): HA 4.191 4.191 4.460 -0.269 RESID 7 (E): CA 53.679 53.679 56.700 -3.021 RESID 7 (E): CB 27.548 27.548 29.772 -2.224 RESID 7 (E): H 8.228 8.228 8.763 -0.535 RESID 8 (V): N 120.733 120.733 117.601 3.132 RESID 8 (V): HA 4.086 4.086 4.395 -0.309 RESID 8 (V): CA 59.139 59.139 60.359 -1.220 RESID 8 (V): CB 30.700 30.700 33.328 -2.628 RESID 8 (V): H 8.102 8.102 7.538 0.564 RESID 9 (D): N 124.190 124.190 120.075 4.115 RESID 9 (D): HA 4.557 4.557 4.624 -0.067 RESID 9 (D): CA 51.180 51.180 54.233 -3.054 RESID 9 (D): CB 38.781 38.781 42.363 -3.582 RESID 9 (D): H 8.313 8.313 8.351 -0.038 RESID 10 (D): N 120.966 120.966 120.171 0.795 RESID 10 (D): HA 4.379 4.379 4.615 -0.236 RESID 10 (D): CA 51.555 51.555 54.349 -2.794 RESID 10 (D): CB 39.138 39.138 39.855 -0.717 RESID 10 (D): H 8.106 8.106 8.516 -0.410 RESID 11 (V): N 119.321 119.321 120.384 -1.063 RESID 11 (V): HA 3.919 3.919 4.012 -0.093 RESID 11 (V): CA 58.721 58.721 61.949 -3.228 RESID 11 (V): CB 31.300 31.300 33.059 -1.760 RESID 11 (V): H 7.528 7.528 7.544 -0.016 RESID 12 (F): N 125.723 125.723 126.743 -1.020 RESID 12 (F): HA 4.586 4.586 4.715 -0.129 RESID 12 (F): CA 53.764 53.764 54.815 -1.051 RESID 12 (F): CB 37.698 37.698 38.270 -0.572 RESID 12 (F): H 8.573 8.573 8.499 0.074 RESID 13 (L): N 123.923 123.923 120.642 3.281 RESID 13 (L): HA 5.232 5.232 5.274 -0.042 RESID 13 (L): CA 51.361 51.361 53.219 -1.858 RESID 13 (L): CB 44.651 44.651 45.870 -1.219 RESID 13 (L): H 8.794 8.794 7.517 1.277 RESID 14 (I): N 114.563 114.563 115.062 -0.499 RESID 14 (I): HA 4.891 4.891 5.082 -0.191 RESID 14 (I): CA 55.381 55.381 58.973 -3.592 RESID 14 (I): CB 39.318 39.318 42.611 -3.293 RESID 14 (I): H 8.316 8.316 8.779 -0.463 RESID 15 (R): N 122.555 122.555 121.645 0.910 RESID 15 (R): HA 5.334 5.334 5.312 0.022 RESID 15 (R): CA 51.293 51.293 54.204 -2.911 RESID 15 (R): CB 31.850 31.850 34.866 -3.016 RESID 15 (R): H 9.231 9.231 9.158 0.073 RESID 16 (A): N 127.755 127.755 127.447 0.308 RESID 16 (A): HA 5.696 5.696 5.277 0.419 RESID 16 (A): CA 46.775 46.775 50.574 -3.799 RESID 16 (A): CB 18.337 18.337 21.122 -2.785 RESID 16 (A): H 9.005 9.005 8.765 0.240 RESID 17 (Q): N 121.076 121.076 125.078 -4.002 RESID 17 (Q): HA 5.135 5.135 4.981 0.154 RESID 17 (Q): CA 51.832 51.832 54.205 -2.373 RESID 17 (Q): CB 30.738 30.738 31.546 -0.808 RESID 17 (Q): H 9.557 9.557 8.305 1.252 RESID 18 (G): N 110.950 110.950 108.178 2.772 RESID 18 (G): CA 42.822 42.822 44.863 -2.041 RESID 18 (G): H 8.294 8.294 8.480 -0.186 RESID 19 (L): N 118.809 118.809 121.743 -2.934 RESID 19 (L): HA 4.032 4.032 4.267 -0.235 RESID 19 (L): CA 50.705 50.705 52.985 -2.280 RESID 19 (L): CB 37.568 37.568 41.129 -3.561 RESID 19 (L): H 8.292 8.292 7.501 0.791 RESID 20 (P): HA 4.292 4.292 4.319 -0.027 RESID 20 (P): CA 60.101 60.101 62.828 -2.728 RESID 20 (P): CB 29.199 29.199 32.287 -3.088 RESID 21 (W): N 124.383 124.383 117.112 7.271 RESID 21 (W): HA 4.690 4.690 4.801 -0.111 RESID 21 (W): CA 56.237 56.237 58.652 -2.415 RESID 21 (W): CB 25.965 25.965 29.008 -3.043 RESID 21 (W): H 8.527 8.527 7.557 0.970 RESID 22 (S): N 109.532 109.532 118.031 -8.499 RESID 22 (S): HA 4.099 4.099 4.522 -0.423 RESID 22 (S): CA 54.162 54.162 57.592 -3.430 RESID 22 (S): CB 60.334 60.334 61.492 -1.158 RESID 22 (S): H 7.436 7.436 7.309 0.127 RESID 23 (C): N 119.744 119.744 123.246 -3.502 RESID 23 (C): HA 4.466 4.466 4.204 0.262 RESID 23 (C): CA 55.975 55.975 60.724 -4.749 RESID 23 (C): CB 25.489 25.489 28.762 -3.273 RESID 23 (C): H 7.221 7.221 7.985 -0.764 RESID 24 (T): N 115.371 115.371 115.303 0.068 RESID 24 (T): HA 4.697 4.697 4.474 0.223 RESID 24 (T): CA 57.172 57.172 61.236 -4.064 RESID 24 (T): CB 56.222 56.222 72.163 -15.941 RESID 24 (T): H 9.082 9.082 7.979 1.103 RESID 25 (M): N 118.539 118.539 122.972 -4.433 RESID 25 (M): HA 4.161 4.161 4.009 0.152 RESID 25 (M): CA 57.241 57.241 59.093 -1.852 RESID 25 (M): CB 29.452 29.452 32.240 -2.788 RESID 25 (M): H 8.794 8.794 8.591 0.203 RESID 26 (E): N 118.967 118.967 119.844 -0.877 RESID 26 (E): HA 3.802 3.802 3.871 -0.069 RESID 26 (E): CA 57.247 57.247 60.345 -3.098 RESID 26 (E): CB 26.663 26.663 29.018 -2.355 RESID 26 (E): H 8.462 8.462 8.906 -0.444 RESID 27 (D): N 118.711 118.711 118.930 -0.219 RESID 27 (D): HA 4.299 4.299 4.363 -0.064 RESID 27 (D): CA 55.071 55.071 57.136 -2.065 RESID 27 (D): CB 38.656 38.656 40.194 -1.538 RESID 27 (D): H 7.812 7.812 8.385 -0.573 RESID 28 (V): N 120.825 120.825 120.766 0.059 RESID 28 (V): HA 3.444 3.444 3.724 -0.280 RESID 28 (V): CA 64.841 64.841 65.489 -0.648 RESID 28 (V): CB 29.052 29.052 31.785 -2.733 RESID 28 (V): H 7.528 7.528 7.719 -0.191 RESID 29 (L): N 120.586 120.586 120.973 -0.387 RESID 29 (L): HA 3.778 3.778 3.949 -0.171 RESID 29 (L): CA 55.982 55.982 58.271 -2.289 RESID 29 (L): CB 38.954 38.954 41.642 -2.688 RESID 29 (L): H 8.399 8.399 8.474 -0.075 RESID 30 (N): N 114.059 114.059 117.203 -3.144 RESID 30 (N): HA 4.398 4.398 4.418 -0.020 RESID 30 (N): CA 52.480 52.480 56.435 -3.955 RESID 30 (N): CB 36.132 36.132 38.515 -2.383 RESID 30 (N): H 8.156 8.156 8.054 0.102 RESID 31 (F): N 123.816 123.816 121.456 2.360 RESID 31 (F): HA 4.127 4.127 4.054 0.073 RESID 31 (F): CA 58.819 58.819 60.619 -1.800 RESID 31 (F): CB 37.176 37.176 39.206 -2.030 RESID 31 (F): H 8.033 8.033 8.007 0.026 RESID 32 (F): N 115.681 115.681 115.387 0.294 RESID 32 (F): HA 4.653 4.653 4.680 -0.027 RESID 32 (F): CA 54.039 54.039 55.571 -1.532 RESID 32 (F): CB 35.047 35.047 37.630 -2.583 RESID 32 (F): H 7.622 7.622 8.198 -0.576 RESID 33 (S): N 113.797 113.797 116.262 -2.465 RESID 33 (S): HA 4.111 4.111 4.383 -0.272 RESID 33 (S): CA 59.041 59.041 60.723 -1.682 RESID 33 (S): CB 60.339 60.339 63.572 -3.233 RESID 33 (S): H 6.834 6.834 7.525 -0.691 RESID 34 (D): N 119.155 119.155 120.879 -1.724 RESID 34 (D): HA 4.581 4.581 4.840 -0.259 RESID 34 (D): CA 51.606 51.606 52.649 -1.043 RESID 34 (D): CB 37.727 37.727 40.273 -2.546 RESID 34 (D): H 8.717 8.717 8.204 0.513 RESID 35 (C): N 117.269 117.269 116.479 0.790 RESID 35 (C): HA 4.508 4.508 4.738 -0.230 RESID 35 (C): CA 54.961 54.961 56.058 -1.097 RESID 35 (C): CB 27.986 27.986 30.811 -2.825 RESID 35 (C): H 8.009 8.009 7.541 0.468 RESID 36 (R): N 123.980 123.980 121.835 2.145 RESID 36 (R): HA 4.289 4.289 4.665 -0.376 RESID 36 (R): CA 52.728 52.728 54.991 -2.263 RESID 36 (R): CB 26.279 26.279 31.394 -5.115 RESID 36 (R): H 8.666 8.666 8.144 0.522 RESID 37 (I): N 128.014 128.014 124.022 3.992 RESID 37 (I): HA 4.211 4.211 4.242 -0.031 RESID 37 (I): CA 58.579 58.579 61.933 -3.354 RESID 37 (I): CB 36.026 36.026 38.791 -2.765 RESID 37 (I): H 8.084 8.084 8.635 -0.551 RESID 38 (R): N 133.264 133.264 128.056 5.208 RESID 38 (R): HA 3.845 3.845 4.133 -0.288 RESID 38 (R): CA 54.767 54.767 57.657 -2.890 RESID 38 (R): CB 27.829 27.829 30.627 -2.798 RESID 38 (R): H 8.662 8.662 8.157 0.505 RESID 39 (N): N 117.723 117.723 119.511 -1.788 RESID 39 (N): HA 4.182 4.182 4.390 -0.208 RESID 39 (N): CA 51.702 51.702 53.733 -2.030 RESID 39 (N): CB 34.846 34.846 38.488 -3.642 RESID 39 (N): H 8.992 8.992 8.954 0.038 RESID 40 (G): N 108.314 108.314 108.770 -0.456 RESID 40 (G): CA 44.283 44.283 44.861 -0.578 RESID 40 (G): H 7.949 7.949 7.485 0.464 RESID 41 (E): N 124.398 124.398 120.322 4.076 RESID 41 (E): HA 3.812 3.812 3.718 0.094 RESID 41 (E): CA 56.741 56.741 58.937 -2.196 RESID 41 (E): CB 26.718 26.718 27.895 -1.177 RESID 41 (E): H 9.235 9.235 8.691 0.544 RESID 42 (N): N 113.155 113.155 118.608 -5.453 RESID 42 (N): HA 4.507 4.507 4.626 -0.119 RESID 42 (N): CA 51.901 51.901 54.367 -2.466 RESID 42 (N): CB 36.065 36.065 38.602 -2.537 RESID 42 (N): H 7.523 7.523 8.244 -0.721 RESID 43 (G): N 109.898 109.898 105.737 4.161 RESID 43 (G): CA 42.561 42.561 44.621 -2.061 RESID 43 (G): H 8.131 8.131 7.794 0.337 RESID 44 (I): N 119.116 119.116 122.446 -3.330 RESID 44 (I): HA 3.777 3.777 4.120 -0.343 RESID 44 (I): CA 58.280 58.280 62.187 -3.907 RESID 44 (I): CB 36.145 36.145 37.472 -1.327 RESID 44 (I): H 6.715 6.715 7.370 -0.655 RESID 45 (H): N 124.064 124.064 129.574 -5.510 RESID 45 (H): HA 4.883 4.883 5.119 -0.236 RESID 45 (H): CA 49.681 49.681 54.775 -5.094 RESID 45 (H): CB 25.934 25.934 32.713 -6.779 RESID 45 (H): H 8.493 8.493 9.392 -0.899 RESID 46 (F): N 123.886 123.886 124.579 -0.693 RESID 46 (F): HA 4.563 4.563 4.867 -0.304 RESID 46 (F): CA 57.122 57.122 56.080 1.042 RESID 46 (F): CB 36.299 36.299 39.670 -3.371 RESID 46 (F): H 9.014 9.014 8.558 0.456 RESID 47 (L): N 124.343 124.343 127.765 -3.422 RESID 47 (L): HA 4.504 4.504 4.429 0.075 RESID 47 (L): CA 51.885 51.885 53.955 -2.070 RESID 47 (L): CB 38.896 38.896 40.736 -1.840 RESID 47 (L): H 8.066 8.066 8.683 -0.617 RESID 48 (L): N 122.809 122.809 122.169 0.640 RESID 48 (L): HA 4.825 4.825 4.503 0.322 RESID 48 (L): CA 50.930 50.930 53.168 -2.238 RESID 48 (L): CB 41.655 41.655 45.561 -3.906 RESID 48 (L): H 8.754 8.754 7.372 1.382 RESID 49 (N): N 119.420 119.420 118.225 1.195 RESID 49 (N): HA 4.791 4.791 4.777 0.014 RESID 49 (N): CA 48.595 48.595 53.524 -4.929 RESID 49 (N): CB 36.735 36.735 39.723 -2.988 RESID 49 (N): H 8.757 8.757 8.437 0.320 RESID 50 (R): N 119.367 119.367 120.484 -1.117 RESID 50 (R): HA 4.026 4.026 4.092 -0.066 RESID 50 (R): CA 55.918 55.918 58.601 -2.683 RESID 50 (R): CB 27.194 27.194 30.193 -2.999 RESID 50 (R): H 8.618 8.618 8.755 -0.137 RESID 51 (D): N 116.650 116.650 114.589 2.061 RESID 51 (D): HA 4.585 4.585 4.769 -0.184 RESID 51 (D): CA 51.280 51.280 53.203 -1.923 RESID 51 (D): CB 38.544 38.544 41.189 -2.645 RESID 51 (D): H 7.577 7.577 7.758 -0.181 RESID 52 (G): N 107.719 107.719 107.735 -0.016 RESID 52 (G): CA 43.341 43.341 45.901 -2.560 RESID 52 (G): H 8.171 8.171 8.052 0.119 RESID 53 (K): N 119.174 119.174 118.890 0.284 RESID 53 (K): HA 4.419 4.419 4.484 -0.065 RESID 53 (K): CA 51.788 51.788 55.235 -3.447 RESID 53 (K): CB 30.976 30.976 30.384 0.592 RESID 53 (K): H 7.750 7.750 8.396 -0.646 RESID 54 (R): N 121.126 121.126 120.403 0.723 RESID 54 (R): HA 4.169 4.169 4.379 -0.210 RESID 54 (R): CA 54.949 54.949 56.517 -1.568 RESID 54 (R): CB 28.054 28.054 32.114 -4.060 RESID 54 (R): H 8.570 8.570 8.301 0.269 RESID 55 (R): N 121.856 121.856 116.921 4.935 RESID 55 (R): HA 4.041 4.041 4.729 -0.688 RESID 55 (R): CA 53.172 53.172 54.907 -1.735 RESID 55 (R): CB 29.692 29.692 33.104 -3.412 RESID 55 (R): H 8.352 8.352 8.185 0.167 RESID 56 (G): N 108.554 108.554 107.809 0.745 RESID 56 (G): CA 43.461 43.461 44.794 -1.333 RESID 56 (G): H 8.683 8.683 8.527 0.156 RESID 57 (D): N 117.136 117.136 118.952 -1.816 RESID 57 (D): HA 5.757 5.757 5.688 0.069 RESID 57 (D): CA 49.244 49.244 52.836 -3.592 RESID 57 (D): CB 41.265 41.265 44.539 -3.274 RESID 57 (D): H 8.018 8.018 7.705 0.313 RESID 58 (A): N 122.425 122.425 119.618 2.807 RESID 58 (A): HA 5.105 5.105 5.042 0.063 RESID 58 (A): CA 48.358 48.358 51.236 -2.878 RESID 58 (A): CB 19.444 19.444 22.713 -3.269 RESID 58 (A): H 9.137 9.137 8.375 0.762 RESID 59 (L): N 121.454 121.454 120.467 0.987 RESID 59 (L): HA 5.247 5.247 5.229 0.018 RESID 59 (L): CA 50.358 50.358 53.878 -3.520 RESID 59 (L): CB 42.166 42.166 44.782 -2.615 RESID 59 (L): H 8.604 8.604 9.060 -0.456 RESID 60 (I): N 123.974 123.974 121.488 2.486 RESID 60 (I): HA 4.838 4.838 4.591 0.247 RESID 60 (I): CA 57.384 57.384 58.817 -1.433 RESID 60 (I): CB 38.147 38.147 41.349 -3.202 RESID 60 (I): H 9.081 9.081 9.088 -0.007 RESID 61 (E): N 126.177 126.177 125.796 0.381 RESID 61 (E): HA 4.545 4.545 4.619 -0.074 RESID 61 (E): CA 52.464 52.464 55.462 -2.998 RESID 61 (E): CB 29.517 29.517 31.488 -1.971 RESID 61 (E): H 8.832 8.832 8.824 0.008 RESID 62 (M): N 121.191 121.191 125.957 -4.766 RESID 62 (M): HA 5.131 5.131 4.819 0.312 RESID 62 (M): CA 49.938 49.938 54.163 -4.225 RESID 62 (M): CB 30.874 30.874 35.061 -4.187 RESID 62 (M): H 8.854 8.854 8.301 0.553 RESID 63 (E): N 117.598 117.598 122.829 -5.231 RESID 63 (E): HA 4.071 4.071 4.304 -0.233 RESID 63 (E): CA 57.155 57.155 58.705 -1.550 RESID 63 (E): CB 28.080 28.080 30.677 -2.598 RESID 63 (E): H 8.092 8.092 8.729 -0.637 RESID 64 (S): N 109.627 109.627 112.539 -2.912 RESID 64 (S): HA 4.113 4.113 4.120 -0.007 RESID 64 (S): CA 54.607 54.607 56.185 -1.578 RESID 64 (S): CB 65.273 65.273 65.337 -0.064 RESID 64 (S): H 7.710 7.710 7.951 -0.241 RESID 65 (E): N 121.394 121.394 121.216 0.178 RESID 65 (E): HA 3.485 3.485 3.652 -0.167 RESID 65 (E): CA 56.100 56.100 59.596 -3.495 RESID 65 (E): CB 26.282 26.282 28.915 -2.633 RESID 65 (E): H 8.364 8.364 7.864 0.500 RESID 66 (Q): N 118.987 118.987 118.283 0.704 RESID 66 (Q): HA 3.902 3.902 4.014 -0.112 RESID 66 (Q): CA 56.438 56.438 59.091 -2.653 RESID 66 (Q): CB 25.394 25.394 27.954 -2.560 RESID 66 (Q): H 7.979 7.979 8.538 -0.559 RESID 67 (D): N 118.539 118.539 120.093 -1.554 RESID 67 (D): HA 4.334 4.334 4.389 -0.055 RESID 67 (D): CA 55.727 55.727 57.158 -1.431 RESID 67 (D): CB 41.607 41.607 40.594 1.013 RESID 67 (D): H 7.325 7.325 7.578 -0.253 RESID 68 (V): N 119.502 119.502 121.023 -1.521 RESID 68 (V): HA 3.175 3.175 3.718 -0.543 RESID 68 (V): CA 64.830 64.830 64.769 0.061 RESID 68 (V): CB 28.834 28.834 31.559 -2.725 RESID 68 (V): H 7.165 7.165 7.251 -0.086 RESID 69 (Q): N 115.899 115.899 118.746 -2.847 RESID 69 (Q): HA 3.734 3.734 3.947 -0.213 RESID 69 (Q): CA 56.404 56.404 58.799 -2.395 RESID 69 (Q): CB 25.212 25.212 28.017 -2.805 RESID 69 (Q): H 7.718 7.718 8.090 -0.372 RESID 70 (K): N 118.403 118.403 119.600 -1.197 RESID 70 (K): HA 3.928 3.928 4.039 -0.111 RESID 70 (K): CA 55.937 55.937 58.777 -2.840 RESID 70 (K): CB 29.946 29.946 31.941 -1.995 RESID 70 (K): H 7.767 7.767 7.488 0.279 RESID 71 (A): N 124.650 124.650 122.733 1.917 RESID 71 (A): HA 4.027 4.027 4.107 -0.080 RESID 71 (A): CA 52.743 52.743 54.698 -1.955 RESID 71 (A): CB 16.114 16.114 18.117 -2.003 RESID 71 (A): H 8.160 8.160 7.380 0.780 RESID 72 (L): N 116.557 116.557 118.389 -1.832 RESID 72 (L): HA 3.794 3.794 3.991 -0.197 RESID 72 (L): CA 54.664 54.664 57.351 -2.687 RESID 72 (L): CB 38.833 38.833 41.370 -2.537 RESID 72 (L): H 8.055 8.055 7.955 0.100 RESID 73 (E): N 117.807 117.807 119.006 -1.199 RESID 73 (E): HA 4.090 4.090 3.803 0.287 RESID 73 (E): CA 55.462 55.462 59.406 -3.944 RESID 73 (E): CB 26.806 26.806 29.148 -2.342 RESID 73 (E): H 7.369 7.369 7.715 -0.346 RESID 74 (K): N 116.715 116.715 116.999 -0.284 RESID 74 (K): HA 4.192 4.192 4.157 0.035 RESID 74 (K): CA 51.741 51.741 57.135 -5.394 RESID 74 (K): CB 28.464 28.464 31.494 -3.030 RESID 74 (K): H 7.805 7.805 7.609 0.196 RESID 75 (H): N 117.177 117.177 115.193 1.984 RESID 75 (H): HA 4.328 4.328 4.480 -0.152 RESID 75 (H): CA 55.811 55.811 57.838 -2.027 RESID 75 (H): CB 29.583 29.583 29.230 0.353 RESID 75 (H): H 7.184 7.184 8.201 -1.017 RESID 76 (R): N 121.753 121.753 117.311 4.442 RESID 76 (R): HA 4.306 4.306 4.466 -0.160 RESID 76 (R): CA 55.719 55.719 55.440 0.279 RESID 76 (R): CB 33.288 33.288 30.812 2.476 RESID 76 (R): H 9.042 9.042 7.916 1.126 RESID 77 (M): N 117.206 117.206 120.849 -3.643 RESID 77 (M): HA 4.598 4.598 4.696 -0.098 RESID 77 (M): CA 52.590 52.590 54.672 -2.082 RESID 77 (M): CB 31.234 31.234 33.075 -1.841 RESID 77 (M): H 7.835 7.835 8.285 -0.450 RESID 78 (Y): N 117.960 117.960 115.320 2.640 RESID 78 (Y): HA 4.602 4.602 4.797 -0.195 RESID 78 (Y): CA 56.028 56.028 55.973 0.055 RESID 78 (Y): CB 37.334 37.334 41.091 -3.757 RESID 78 (Y): H 8.359 8.359 8.378 -0.019 RESID 79 (M): N 124.673 124.673 117.441 7.232 RESID 79 (M): HA 4.325 4.325 4.643 -0.318 RESID 79 (M): CA 52.338 52.338 54.748 -2.410 RESID 79 (M): CB 31.907 31.907 35.767 -3.860 RESID 79 (M): H 8.642 8.642 8.200 0.442 RESID 80 (G): N 115.191 115.191 110.866 4.325 RESID 80 (G): CA 44.426 44.426 46.391 -1.965 RESID 80 (G): H 8.709 8.709 8.501 0.208 RESID 81 (Q): N 121.981 121.981 122.100 -0.119 RESID 81 (Q): HA 4.147 4.147 4.280 -0.133 RESID 81 (Q): CA 53.557 53.557 55.244 -1.687 RESID 81 (Q): CB 26.736 26.736 29.473 -2.736 RESID 81 (Q): H 8.598 8.598 8.292 0.306 RESID 82 (R): N 118.652 118.652 119.414 -0.762 RESID 82 (R): HA 4.500 4.500 4.621 -0.121 RESID 82 (R): CA 51.593 51.593 54.625 -3.032 RESID 82 (R): CB 29.507 29.507 34.134 -4.627 RESID 82 (R): H 7.660 7.660 7.613 0.047 RESID 84 (V): N 125.216 125.216 124.208 1.008 RESID 84 (V): HA 4.318 4.318 4.573 -0.255 RESID 84 (V): CA 58.647 58.647 61.260 -2.613 RESID 84 (V): CB 31.015 31.015 34.132 -3.116 RESID 84 (V): H 8.222 8.222 8.254 -0.032 RESID 86 (V): N 120.000 120.000 118.478 1.522 RESID 86 (V): HA 4.807 4.807 5.099 -0.292 RESID 86 (V): CA 58.928 58.928 60.973 -2.045 RESID 86 (V): CB 33.201 33.201 35.382 -2.180 RESID 87 (Y): N 120.377 120.377 121.760 -1.383 RESID 87 (Y): HA 4.624 4.624 4.922 -0.298 RESID 87 (Y): CA 53.444 53.444 56.676 -3.232 RESID 87 (Y): CB 40.105 40.105 43.453 -3.348 RESID 87 (Y): H 8.731 8.731 8.671 0.060 RESID 88 (E): N 122.304 122.304 121.185 1.119 RESID 88 (E): HA 4.350 4.350 4.590 -0.240 RESID 88 (E): CA 53.640 53.640 56.385 -2.745 RESID 88 (E): CB 28.430 28.430 30.435 -2.005 RESID 88 (E): H 8.873 8.873 8.748 0.125 RESID 89 (I): N 125.082 125.082 120.320 4.762 RESID 89 (I): HA 4.258 4.258 4.306 -0.048 RESID 89 (I): CA 55.831 55.831 59.612 -3.781 RESID 89 (I): CB 34.985 34.985 39.099 -4.114 RESID 89 (I): H 7.983 7.983 8.293 -0.310 RESID 90 (N): N 126.142 126.142 119.710 6.432 RESID 90 (N): HA 4.591 4.591 4.965 -0.374 RESID 90 (N): CA 50.615 50.615 51.734 -1.119 RESID 90 (N): CB 36.638 36.638 41.150 -4.512 RESID 90 (N): H 8.890 8.890 8.403 0.487 RESID 91 (N): N 121.333 121.333 119.655 1.678 RESID 91 (N): HA 4.296 4.296 4.361 -0.065 RESID 91 (N): CA 53.950 53.950 55.962 -2.012 RESID 91 (N): CB 36.305 36.305 38.256 -1.951 RESID 91 (N): H 8.867 8.867 8.847 0.020 RESID 92 (E): N 117.848 117.848 118.238 -0.390 RESID 92 (E): HA 4.092 4.092 4.037 0.055 RESID 92 (E): CA 55.551 55.551 58.837 -3.286 RESID 92 (E): CB 26.767 26.767 28.970 -2.203 RESID 92 (E): H 8.869 8.869 8.539 0.330 RESID 93 (D): N 118.819 118.819 117.148 1.671 RESID 93 (D): HA 4.652 4.652 4.928 -0.276 RESID 93 (D): CA 52.137 52.137 54.105 -1.968 RESID 93 (D): CB 39.522 39.522 42.385 -2.862 RESID 93 (D): H 7.965 7.965 7.776 0.189 RESID 94 (V): N 120.480 120.480 121.313 -0.833 RESID 94 (V): HA 3.274 3.274 3.561 -0.287 RESID 94 (V): CA 64.179 64.179 67.076 -2.897 RESID 94 (V): CB 29.477 29.477 31.970 -2.493 RESID 94 (V): H 7.406 7.406 7.600 -0.194 RESID 95 (D): N 119.806 119.806 119.231 0.575 RESID 95 (D): HA 4.155 4.155 4.316 -0.161 RESID 95 (D): CA 55.216 55.216 57.736 -2.520 RESID 95 (D): CB 38.627 38.627 40.657 -2.030 RESID 95 (D): H 8.342 8.342 7.841 0.501 RESID 96 (A): N 119.946 119.946 121.594 -1.648 RESID 96 (A): HA 3.926 3.926 4.340 -0.414 RESID 96 (A): CA 52.140 52.140 53.630 -1.490 RESID 96 (A): CB 15.676 15.676 19.047 -3.371 RESID 96 (A): H 8.162 8.162 7.818 0.344 RESID 97 (L): N 119.391 119.391 121.010 -1.619 RESID 97 (L): HA 3.985 3.985 3.638 0.347 RESID 97 (L): CA 54.831 54.831 58.310 -3.479 RESID 97 (L): CB 39.438 39.438 41.998 -2.560 RESID 97 (L): H 7.679 7.679 8.322 -0.643 RESID 98 (M): N 118.055 118.055 114.370 3.685 RESID 98 (M): HA 4.128 4.128 4.126 0.002 RESID 98 (M): CA 54.606 54.606 58.386 -3.780 RESID 98 (M): CB 27.902 27.902 32.147 -4.245 RESID 98 (M): H 8.504 8.504 7.946 0.558 RESID 99 (K): N 119.351 119.351 116.139 3.212 RESID 99 (K): HA 3.971 3.971 4.263 -0.292 RESID 99 (K): CA 56.301 56.301 57.658 -1.357 RESID 99 (K): CB 29.692 29.692 32.191 -2.499 RESID 99 (K): H 7.986 7.986 7.574 0.412 RESID 100 (S): N 114.964 114.964 116.276 -1.312 RESID 100 (S): HA 4.268 4.268 4.349 -0.081 RESID 100 (S): CA 57.764 57.764 61.289 -3.525 RESID 100 (S): CB 60.753 60.753 63.575 -2.822 RESID 100 (S): H 7.711 7.711 7.698 0.013 RESID 101 (L): N 120.679 120.679 119.840 0.839 RESID 101 (L): HA 4.160 4.160 4.286 -0.126 RESID 101 (L): CA 52.893 52.893 55.458 -2.565 RESID 101 (L): CB 39.541 39.541 41.740 -2.199 RESID 101 (L): H 7.405 7.405 7.691 -0.286 RESID 102 (Q): N 117.646 117.646 118.898 -1.252 RESID 102 (Q): HA 4.195 4.195 4.256 -0.061 RESID 102 (Q): CA 53.360 53.360 55.731 -2.371 RESID 102 (Q): CB 26.480 26.480 27.392 -0.912 RESID 102 (Q): H 7.588 7.588 8.145 -0.557 RESID 103 (V): N 120.269 120.269 120.882 -0.613 RESID 103 (V): HA 4.015 4.015 4.234 -0.219 RESID 103 (V): CA 59.755 59.755 61.260 -1.505 RESID 103 (V): CB 30.579 30.579 32.712 -2.133 RESID 103 (V): H 7.839 7.839 7.349 0.490 RESID 104 (K): N 125.201 125.201 127.286 -2.085 RESID 104 (K): HA 4.343 4.343 4.452 -0.109 RESID 104 (K): CA 53.348 53.348 55.683 -2.335 RESID 104 (K): CB 30.634 30.634 32.746 -2.112 RESID 104 (K): H 8.364 8.364 8.294 0.070 RESID 105 (S): N 117.664 117.664 115.366 2.298 RESID 105 (S): HA 4.401 4.401 4.600 -0.199 RESID 105 (S): CA 55.611 55.611 57.875 -2.264 RESID 105 (S): CB 61.286 61.286 64.121 -2.835 RESID 105 (S): H 8.354 8.354 8.296 0.058 N HA C CA CB H RESID 3 (K): 1.643 ----- ----- -2.719 -2.065 0.219 RESID 4 (L): -0.071 -0.670 ----- -1.319 -4.604 -0.364 RESID 5 (E): 2.283 -0.435 ----- -2.040 -2.843 -0.366 RESID 6 (E): 0.340 -0.337 ----- -1.825 -4.397 0.442 RESID 7 (E): 1.017 -0.269 ----- -3.021 -2.224 -0.535 RESID 8 (V): 3.132 -0.309 ----- -1.220 -2.628 0.564 RESID 9 (D): 4.115 -0.067 ----- -3.054 -3.582 -0.038 RESID 10 (D): 0.795 -0.236 ----- -2.794 -0.717 -0.410 RESID 11 (V): -1.063 -0.093 ----- -3.228 -1.760 -0.016 RESID 12 (F): -1.020 -0.129 ----- -1.051 -0.572 0.074 RESID 13 (L): 3.281 -0.042 ----- -1.858 -1.219 1.277 RESID 14 (I): -0.499 -0.191 ----- -3.592 -3.293 -0.463 RESID 15 (R): 0.910 0.022 ----- -2.911 -3.016 0.073 RESID 16 (A): 0.308 0.419 ----- -3.799 -2.785 0.240 RESID 17 (Q): -4.002 0.154 ----- -2.373 -0.808 1.252 RESID 18 (G): 2.772 ----- ----- -2.041 ----- -0.186 RESID 19 (L): -2.934 -0.235 ----- -2.280 -3.561 0.791 RESID 20 (P): ----- -0.027 ----- -2.728 -3.088 ----- RESID 21 (W): 7.271 -0.111 ----- -2.415 -3.043 0.970 RESID 22 (S): -8.499 -0.423 ----- -3.430 -1.158 0.127 RESID 23 (C): -3.502 0.262 ----- -4.749 -3.273 -0.764 RESID 24 (T): 0.068 0.223 ----- -4.064 -15.941 1.103 RESID 25 (M): -4.433 0.152 ----- -1.852 -2.788 0.203 RESID 26 (E): -0.877 -0.069 ----- -3.098 -2.355 -0.444 RESID 27 (D): -0.219 -0.064 ----- -2.065 -1.538 -0.573 RESID 28 (V): 0.059 -0.280 ----- -0.648 -2.733 -0.191 RESID 29 (L): -0.387 -0.171 ----- -2.289 -2.688 -0.075 RESID 30 (N): -3.144 -0.020 ----- -3.955 -2.383 0.102 RESID 31 (F): 2.360 0.073 ----- -1.800 -2.030 0.026 RESID 32 (F): 0.294 -0.027 ----- -1.532 -2.583 -0.576 RESID 33 (S): -2.465 -0.272 ----- -1.682 -3.233 -0.691 RESID 34 (D): -1.724 -0.259 ----- -1.043 -2.546 0.513 RESID 35 (C): 0.790 -0.230 ----- -1.097 -2.825 0.468 RESID 36 (R): 2.145 -0.376 ----- -2.263 -5.115 0.522 RESID 37 (I): 3.992 -0.031 ----- -3.354 -2.765 -0.551 RESID 38 (R): 5.208 -0.288 ----- -2.890 -2.798 0.505 RESID 39 (N): -1.788 -0.208 ----- -2.030 -3.642 0.038 RESID 40 (G): -0.456 ----- ----- -0.578 ----- 0.464 RESID 41 (E): 4.076 0.094 ----- -2.196 -1.177 0.544 RESID 42 (N): -5.453 -0.119 ----- -2.466 -2.537 -0.721 RESID 43 (G): 4.161 ----- ----- -2.061 ----- 0.337 RESID 44 (I): -3.330 -0.343 ----- -3.907 -1.327 -0.655 RESID 45 (H): -5.510 -0.236 ----- -5.094 -6.779 -0.899 RESID 46 (F): -0.693 -0.304 ----- 1.042 -3.371 0.456 RESID 47 (L): -3.422 0.075 ----- -2.070 -1.840 -0.617 RESID 48 (L): 0.640 0.322 ----- -2.238 -3.906 1.382 RESID 49 (N): 1.195 0.014 ----- -4.929 -2.988 0.320 RESID 50 (R): -1.117 -0.066 ----- -2.683 -2.999 -0.137 RESID 51 (D): 2.061 -0.184 ----- -1.923 -2.645 -0.181 RESID 52 (G): -0.016 ----- ----- -2.560 ----- 0.119 RESID 53 (K): 0.284 -0.065 ----- -3.447 0.592 -0.646 RESID 54 (R): 0.723 -0.210 ----- -1.568 -4.060 0.269 RESID 55 (R): 4.935 -0.688 ----- -1.735 -3.412 0.167 RESID 56 (G): 0.745 ----- ----- -1.333 ----- 0.156 RESID 57 (D): -1.816 0.069 ----- -3.592 -3.274 0.313 RESID 58 (A): 2.807 0.063 ----- -2.878 -3.269 0.762 RESID 59 (L): 0.987 0.018 ----- -3.520 -2.615 -0.456 RESID 60 (I): 2.486 0.247 ----- -1.433 -3.202 -0.007 RESID 61 (E): 0.381 -0.074 ----- -2.998 -1.971 0.008 RESID 62 (M): -4.766 0.312 ----- -4.225 -4.187 0.553 RESID 63 (E): -5.231 -0.233 ----- -1.550 -2.598 -0.637 RESID 64 (S): -2.912 -0.007 ----- -1.578 -0.064 -0.241 RESID 65 (E): 0.178 -0.167 ----- -3.495 -2.633 0.500 RESID 66 (Q): 0.704 -0.112 ----- -2.653 -2.560 -0.559 RESID 67 (D): -1.554 -0.055 ----- -1.431 1.013 -0.253 RESID 68 (V): -1.521 -0.543 ----- 0.061 -2.725 -0.086 RESID 69 (Q): -2.847 -0.213 ----- -2.395 -2.805 -0.372 RESID 70 (K): -1.197 -0.111 ----- -2.840 -1.995 0.279 RESID 71 (A): 1.917 -0.080 ----- -1.955 -2.003 0.780 RESID 72 (L): -1.832 -0.197 ----- -2.687 -2.537 0.100 RESID 73 (E): -1.199 0.287 ----- -3.944 -2.342 -0.346 RESID 74 (K): -0.284 0.035 ----- -5.394 -3.030 0.196 RESID 75 (H): 1.984 -0.152 ----- -2.027 0.353 -1.017 RESID 76 (R): 4.442 -0.160 ----- 0.279 2.476 1.126 RESID 77 (M): -3.643 -0.098 ----- -2.082 -1.841 -0.450 RESID 78 (Y): 2.640 -0.195 ----- 0.055 -3.757 -0.019 RESID 79 (M): 7.232 -0.318 ----- -2.410 -3.860 0.442 RESID 80 (G): 4.325 ----- ----- -1.965 ----- 0.208 RESID 81 (Q): -0.119 -0.133 ----- -1.687 -2.736 0.306 RESID 82 (R): -0.762 -0.121 ----- -3.032 -4.627 0.047 RESID 84 (V): 1.008 -0.255 ----- -2.613 -3.116 -0.032 RESID 86 (V): 1.522 -0.292 ----- -2.045 -2.180 ----- RESID 87 (Y): -1.383 -0.298 ----- -3.232 -3.348 0.060 RESID 88 (E): 1.119 -0.240 ----- -2.745 -2.005 0.125 RESID 89 (I): 4.762 -0.048 ----- -3.781 -4.114 -0.310 RESID 90 (N): 6.432 -0.374 ----- -1.119 -4.512 0.487 RESID 91 (N): 1.678 -0.065 ----- -2.012 -1.951 0.020 RESID 92 (E): -0.390 0.055 ----- -3.286 -2.203 0.330 RESID 93 (D): 1.671 -0.276 ----- -1.968 -2.862 0.189 RESID 94 (V): -0.833 -0.287 ----- -2.897 -2.493 -0.194 RESID 95 (D): 0.575 -0.161 ----- -2.520 -2.030 0.501 RESID 96 (A): -1.648 -0.414 ----- -1.490 -3.371 0.344 RESID 97 (L): -1.619 0.347 ----- -3.479 -2.560 -0.643 RESID 98 (M): 3.685 0.002 ----- -3.780 -4.245 0.558 RESID 99 (K): 3.212 -0.292 ----- -1.357 -2.499 0.412 RESID 100 (S): -1.312 -0.081 ----- -3.525 -2.822 0.013 RESID 101 (L): 0.839 -0.126 ----- -2.565 -2.199 -0.286 RESID 102 (Q): -1.252 -0.061 ----- -2.371 -0.912 -0.557 RESID 103 (V): -0.613 -0.219 ----- -1.505 -2.133 0.490 RESID 104 (K): -2.085 -0.109 ----- -2.335 -2.112 0.070 RESID 105 (S): 2.298 -0.199 ----- -2.264 -2.835 0.058 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 101 Average Difference: -0.240 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 95 Average Difference: 0.120 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.666 ppm Count: 102 Average Difference: 2.425 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 3.293 ppm Count: 96 Average Difference: 2.717 +/- 1.870 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 100 Average Difference: -0.062 +/- 0.500 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 117.044 1.823 RESID 2 (S): HA 4.707 4.707 4.646 0.061 RESID 2 (S): CA 55.678 55.678 58.552 -2.874 RESID 2 (S): CB 61.009 61.009 63.732 -2.723 RESID 2 (S): H 8.195 8.195 8.360 -0.165 RESID 3 (K): N 123.188 123.188 118.496 4.692 RESID 3 (K): CA 53.708 53.708 56.142 -2.434 RESID 3 (K): CB 30.374 30.374 32.685 -2.312 RESID 3 (K): H 8.427 8.427 8.439 -0.012 RESID 4 (L): N 123.342 123.342 124.120 -0.778 RESID 4 (L): HA 4.204 4.204 4.468 -0.264 RESID 4 (L): CA 52.990 52.990 54.503 -1.513 RESID 4 (L): CB 39.667 39.667 42.486 -2.819 RESID 4 (L): H 8.311 8.311 8.354 -0.043 RESID 5 (E): N 120.431 120.431 117.909 2.522 RESID 5 (E): HA 4.157 4.157 4.450 -0.293 RESID 5 (E): CA 54.230 54.230 55.806 -1.576 RESID 5 (E): CB 27.847 27.847 30.362 -2.515 RESID 5 (E): H 8.321 8.321 8.484 -0.163 RESID 6 (E): N 120.027 120.027 120.643 -0.616 RESID 6 (E): HA 4.191 4.191 4.334 -0.143 RESID 6 (E): CA 53.842 53.842 56.498 -2.656 RESID 6 (E): CB 27.723 27.723 29.958 -2.235 RESID 6 (E): H 8.177 8.177 7.880 0.297 RESID 7 (E): N 121.663 121.663 123.953 -2.290 RESID 7 (E): HA 4.191 4.191 4.464 -0.273 RESID 7 (E): CA 53.679 53.679 55.375 -1.696 RESID 7 (E): CB 27.548 27.548 29.808 -2.260 RESID 7 (E): H 8.228 8.228 8.603 -0.375 RESID 8 (V): N 120.733 120.733 119.374 1.359 RESID 8 (V): HA 4.086 4.086 4.246 -0.160 RESID 8 (V): CA 59.139 59.139 61.828 -2.689 RESID 8 (V): CB 30.700 30.700 33.024 -2.324 RESID 8 (V): H 8.102 8.102 7.690 0.412 RESID 9 (D): N 124.190 124.190 128.806 -4.616 RESID 9 (D): HA 4.557 4.557 4.595 -0.038 RESID 9 (D): CA 51.180 51.180 54.850 -3.670 RESID 9 (D): CB 38.781 38.781 40.376 -1.595 RESID 9 (D): H 8.313 8.313 8.807 -0.494 RESID 10 (D): N 120.966 120.966 122.603 -1.637 RESID 10 (D): HA 4.379 4.379 4.709 -0.330 RESID 10 (D): CA 51.555 51.555 53.320 -1.765 RESID 10 (D): CB 39.138 39.138 41.772 -2.634 RESID 10 (D): H 8.106 8.106 7.954 0.152 RESID 11 (V): N 119.321 119.321 120.666 -1.345 RESID 11 (V): HA 3.919 3.919 3.828 0.091 RESID 11 (V): CA 58.721 58.721 61.051 -2.330 RESID 11 (V): CB 31.300 31.300 33.104 -1.804 RESID 11 (V): H 7.528 7.528 7.356 0.172 RESID 12 (F): N 125.723 125.723 122.646 3.077 RESID 12 (F): HA 4.586 4.586 4.729 -0.143 RESID 12 (F): CA 53.764 53.764 55.688 -1.924 RESID 12 (F): CB 37.698 37.698 38.713 -1.015 RESID 12 (F): H 8.573 8.573 8.406 0.167 RESID 13 (L): N 123.923 123.923 120.519 3.404 RESID 13 (L): HA 5.232 5.232 5.402 -0.170 RESID 13 (L): CA 51.361 51.361 53.800 -2.439 RESID 13 (L): CB 44.651 44.651 46.255 -1.603 RESID 13 (L): H 8.794 8.794 7.582 1.212 RESID 14 (I): N 114.563 114.563 115.245 -0.682 RESID 14 (I): HA 4.891 4.891 5.011 -0.120 RESID 14 (I): CA 55.381 55.381 58.866 -3.485 RESID 14 (I): CB 39.318 39.318 42.760 -3.442 RESID 14 (I): H 8.316 8.316 8.951 -0.635 RESID 15 (R): N 122.555 122.555 121.129 1.426 RESID 15 (R): HA 5.334 5.334 5.469 -0.135 RESID 15 (R): CA 51.293 51.293 54.405 -3.112 RESID 15 (R): CB 31.850 31.850 33.734 -1.884 RESID 15 (R): H 9.231 9.231 9.013 0.218 RESID 16 (A): N 127.755 127.755 129.471 -1.716 RESID 16 (A): HA 5.696 5.696 4.750 0.947 RESID 16 (A): CA 46.775 46.775 50.922 -4.147 RESID 16 (A): CB 18.337 18.337 21.275 -2.938 RESID 16 (A): H 9.005 9.005 8.440 0.565 RESID 17 (Q): N 121.076 121.076 117.944 3.132 RESID 17 (Q): HA 5.135 5.135 4.639 0.496 RESID 17 (Q): CA 51.832 51.832 54.809 -2.977 RESID 17 (Q): CB 30.738 30.738 32.072 -1.334 RESID 17 (Q): H 9.557 9.557 8.621 0.936 RESID 18 (G): N 110.950 110.950 107.620 3.330 RESID 18 (G): CA 42.822 42.822 45.592 -2.770 RESID 18 (G): H 8.294 8.294 8.527 -0.233 RESID 19 (L): N 118.809 118.809 120.507 -1.698 RESID 19 (L): HA 4.032 4.032 4.609 -0.577 RESID 19 (L): CA 50.705 50.705 51.286 -0.581 RESID 19 (L): CB 37.568 37.568 44.774 -7.206 RESID 19 (L): H 8.292 8.292 7.794 0.498 RESID 20 (P): HA 4.292 4.292 4.798 -0.506 RESID 20 (P): CA 60.101 60.101 62.130 -2.029 RESID 20 (P): CB 29.199 29.199 32.791 -3.592 RESID 21 (W): N 124.383 124.383 119.441 4.942 RESID 21 (W): HA 4.690 4.690 4.641 0.049 RESID 21 (W): CA 56.237 56.237 58.235 -1.998 RESID 21 (W): CB 25.965 25.965 29.283 -3.318 RESID 21 (W): H 8.527 8.527 8.470 0.057 RESID 22 (S): N 109.532 109.532 112.886 -3.354 RESID 22 (S): HA 4.099 4.099 4.636 -0.537 RESID 22 (S): CA 54.162 54.162 57.483 -3.321 RESID 22 (S): CB 60.334 60.334 62.666 -2.332 RESID 22 (S): H 7.436 7.436 7.828 -0.392 RESID 23 (C): N 119.744 119.744 123.286 -3.542 RESID 23 (C): HA 4.466 4.466 4.393 0.073 RESID 23 (C): CA 55.975 55.975 59.093 -3.118 RESID 23 (C): CB 25.489 25.489 28.445 -2.956 RESID 23 (C): H 7.221 7.221 8.202 -0.981 RESID 24 (T): N 115.371 115.371 116.917 -1.546 RESID 24 (T): HA 4.697 4.697 4.269 0.428 RESID 24 (T): CA 57.172 57.172 59.983 -2.811 RESID 24 (T): CB 56.222 56.222 71.265 -15.043 RESID 24 (T): H 9.082 9.082 8.227 0.855 RESID 25 (M): N 118.539 118.539 120.660 -2.121 RESID 25 (M): HA 4.161 4.161 4.148 0.013 RESID 25 (M): CA 57.241 57.241 58.405 -1.164 RESID 25 (M): CB 29.452 29.452 32.096 -2.644 RESID 25 (M): H 8.794 8.794 8.795 -0.001 RESID 26 (E): N 118.967 118.967 119.786 -0.819 RESID 26 (E): HA 3.802 3.802 3.984 -0.182 RESID 26 (E): CA 57.247 57.247 60.429 -3.182 RESID 26 (E): CB 26.663 26.663 28.933 -2.270 RESID 26 (E): H 8.462 8.462 8.700 -0.238 RESID 27 (D): N 118.711 118.711 118.923 -0.212 RESID 27 (D): HA 4.299 4.299 4.358 -0.059 RESID 27 (D): CA 55.071 55.071 56.986 -1.915 RESID 27 (D): CB 38.656 38.656 39.900 -1.244 RESID 27 (D): H 7.812 7.812 8.458 -0.646 RESID 28 (V): N 120.825 120.825 120.371 0.454 RESID 28 (V): HA 3.444 3.444 3.855 -0.411 RESID 28 (V): CA 64.841 64.841 64.800 0.041 RESID 28 (V): CB 29.052 29.052 31.610 -2.558 RESID 28 (V): H 7.528 7.528 7.188 0.340 RESID 29 (L): N 120.586 120.586 121.155 -0.569 RESID 29 (L): HA 3.778 3.778 3.983 -0.205 RESID 29 (L): CA 55.982 55.982 58.105 -2.123 RESID 29 (L): CB 38.954 38.954 41.560 -2.606 RESID 29 (L): H 8.399 8.399 8.211 0.188 RESID 30 (N): N 114.059 114.059 117.400 -3.341 RESID 30 (N): HA 4.398 4.398 4.419 -0.021 RESID 30 (N): CA 52.480 52.480 56.419 -3.939 RESID 30 (N): CB 36.132 36.132 38.249 -2.118 RESID 30 (N): H 8.156 8.156 8.021 0.135 RESID 31 (F): N 123.816 123.816 120.604 3.212 RESID 31 (F): HA 4.127 4.127 4.131 -0.004 RESID 31 (F): CA 58.819 58.819 60.512 -1.693 RESID 31 (F): CB 37.176 37.176 39.019 -1.843 RESID 31 (F): H 8.033 8.033 8.055 -0.022 RESID 32 (F): N 115.681 115.681 115.256 0.425 RESID 32 (F): HA 4.653 4.653 4.711 -0.058 RESID 32 (F): CA 54.039 54.039 55.605 -1.566 RESID 32 (F): CB 35.047 35.047 37.199 -2.152 RESID 32 (F): H 7.622 7.622 8.197 -0.575 RESID 33 (S): N 113.797 113.797 116.547 -2.750 RESID 33 (S): HA 4.111 4.111 4.304 -0.193 RESID 33 (S): CA 59.041 59.041 60.992 -1.952 RESID 33 (S): CB 60.339 60.339 63.350 -3.011 RESID 33 (S): H 6.834 6.834 7.810 -0.976 RESID 34 (D): N 119.155 119.155 120.422 -1.267 RESID 34 (D): HA 4.581 4.581 4.762 -0.181 RESID 34 (D): CA 51.606 51.606 54.193 -2.587 RESID 34 (D): CB 37.727 37.727 41.081 -3.354 RESID 34 (D): H 8.717 8.717 8.670 0.047 RESID 35 (C): N 117.269 117.269 116.836 0.433 RESID 35 (C): HA 4.508 4.508 4.509 -0.001 RESID 35 (C): CA 54.961 54.961 57.924 -2.963 RESID 35 (C): CB 27.986 27.986 29.433 -1.447 RESID 35 (C): H 8.009 8.009 7.809 0.200 RESID 36 (R): N 123.980 123.980 122.515 1.465 RESID 36 (R): HA 4.289 4.289 4.604 -0.315 RESID 36 (R): CA 52.728 52.728 54.095 -1.367 RESID 36 (R): CB 26.279 26.279 30.079 -3.800 RESID 36 (R): H 8.666 8.666 8.593 0.073 RESID 37 (I): N 128.014 128.014 125.836 2.178 RESID 37 (I): HA 4.211 4.211 4.124 0.087 RESID 37 (I): CA 58.579 58.579 61.789 -3.210 RESID 37 (I): CB 36.026 36.026 38.638 -2.612 RESID 37 (I): H 8.084 8.084 8.729 -0.645 RESID 38 (R): N 133.264 133.264 127.801 5.463 RESID 38 (R): HA 3.845 3.845 4.119 -0.274 RESID 38 (R): CA 54.767 54.767 57.649 -2.882 RESID 38 (R): CB 27.829 27.829 30.741 -2.912 RESID 38 (R): H 8.662 8.662 8.599 0.063 RESID 39 (N): N 117.723 117.723 121.059 -3.336 RESID 39 (N): HA 4.182 4.182 4.375 -0.193 RESID 39 (N): CA 51.702 51.702 54.914 -3.212 RESID 39 (N): CB 34.846 34.846 37.058 -2.212 RESID 39 (N): H 8.992 8.992 9.102 -0.110 RESID 40 (G): N 108.314 108.314 107.418 0.896 RESID 40 (G): CA 44.283 44.283 46.763 -2.480 RESID 40 (G): H 7.949 7.949 8.472 -0.523 RESID 41 (E): N 124.398 124.398 120.199 4.199 RESID 41 (E): HA 3.812 3.812 4.497 -0.685 RESID 41 (E): CA 56.741 56.741 56.349 0.392 RESID 41 (E): CB 26.718 26.718 31.301 -4.583 RESID 41 (E): H 9.235 9.235 8.177 1.058 RESID 42 (N): N 113.155 113.155 120.225 -7.070 RESID 42 (N): HA 4.507 4.507 4.649 -0.142 RESID 42 (N): CA 51.901 51.901 55.587 -3.686 RESID 42 (N): CB 36.065 36.065 38.985 -2.920 RESID 42 (N): H 7.523 7.523 8.119 -0.596 RESID 43 (G): N 109.898 109.898 106.100 3.798 RESID 43 (G): CA 42.561 42.561 44.635 -2.074 RESID 43 (G): H 8.131 8.131 7.615 0.516 RESID 44 (I): N 119.116 119.116 121.920 -2.804 RESID 44 (I): HA 3.777 3.777 4.390 -0.613 RESID 44 (I): CA 58.280 58.280 62.140 -3.860 RESID 44 (I): CB 36.145 36.145 38.549 -2.404 RESID 44 (I): H 6.715 6.715 7.518 -0.803 RESID 45 (H): N 124.064 124.064 129.628 -5.564 RESID 45 (H): HA 4.883 4.883 4.870 0.013 RESID 45 (H): CA 49.681 49.681 53.903 -4.222 RESID 45 (H): CB 25.934 25.934 30.049 -4.115 RESID 45 (H): H 8.493 8.493 9.127 -0.634 RESID 46 (F): N 123.886 123.886 121.262 2.624 RESID 46 (F): HA 4.563 4.563 4.765 -0.202 RESID 46 (F): CA 57.122 57.122 57.445 -0.323 RESID 46 (F): CB 36.299 36.299 39.055 -2.756 RESID 46 (F): H 9.014 9.014 8.019 0.995 RESID 47 (L): N 124.343 124.343 124.873 -0.530 RESID 47 (L): HA 4.504 4.504 4.617 -0.113 RESID 47 (L): CA 51.885 51.885 53.769 -1.884 RESID 47 (L): CB 38.896 38.896 44.480 -5.585 RESID 47 (L): H 8.066 8.066 8.458 -0.392 RESID 48 (L): N 122.809 122.809 119.403 3.406 RESID 48 (L): HA 4.825 4.825 4.592 0.233 RESID 48 (L): CA 50.930 50.930 53.592 -2.662 RESID 48 (L): CB 41.655 41.655 45.351 -3.696 RESID 48 (L): H 8.754 8.754 8.010 0.744 RESID 49 (N): N 119.420 119.420 118.467 0.953 RESID 49 (N): HA 4.791 4.791 4.823 -0.032 RESID 49 (N): CA 48.595 48.595 52.361 -3.765 RESID 49 (N): CB 36.735 36.735 39.424 -2.689 RESID 49 (N): H 8.757 8.757 8.439 0.318 RESID 50 (R): N 119.367 119.367 120.041 -0.674 RESID 50 (R): HA 4.026 4.026 4.067 -0.041 RESID 50 (R): CA 55.918 55.918 58.503 -2.585 RESID 50 (R): CB 27.194 27.194 29.797 -2.603 RESID 50 (R): H 8.618 8.618 8.611 0.007 RESID 51 (D): N 116.650 116.650 116.899 -0.249 RESID 51 (D): HA 4.585 4.585 4.790 -0.205 RESID 51 (D): CA 51.280 51.280 53.518 -2.238 RESID 51 (D): CB 38.544 38.544 40.709 -2.165 RESID 51 (D): H 7.577 7.577 7.803 -0.226 RESID 52 (G): N 107.719 107.719 107.694 0.025 RESID 52 (G): CA 43.341 43.341 46.106 -2.765 RESID 52 (G): H 8.171 8.171 8.008 0.163 RESID 53 (K): N 119.174 119.174 115.885 3.289 RESID 53 (K): HA 4.419 4.419 3.752 0.667 RESID 53 (K): CA 51.788 51.788 54.928 -3.140 RESID 53 (K): CB 30.976 30.976 31.522 -0.546 RESID 53 (K): H 7.750 7.750 7.697 0.053 RESID 54 (R): N 121.126 121.126 118.636 2.490 RESID 54 (R): HA 4.169 4.169 4.084 0.085 RESID 54 (R): CA 54.949 54.949 57.659 -2.710 RESID 54 (R): CB 28.054 28.054 30.449 -2.395 RESID 54 (R): H 8.570 8.570 8.160 0.410 RESID 55 (R): N 121.856 121.856 118.497 3.359 RESID 55 (R): HA 4.041 4.041 4.354 -0.313 RESID 55 (R): CA 53.172 53.172 54.999 -1.827 RESID 55 (R): CB 29.692 29.692 30.983 -1.291 RESID 55 (R): H 8.352 8.352 7.694 0.658 RESID 56 (G): N 108.554 108.554 108.831 -0.277 RESID 56 (G): CA 43.461 43.461 44.900 -1.439 RESID 56 (G): H 8.683 8.683 8.511 0.172 RESID 57 (D): N 117.136 117.136 122.698 -5.562 RESID 57 (D): HA 5.757 5.757 5.003 0.754 RESID 57 (D): CA 49.244 49.244 53.478 -4.234 RESID 57 (D): CB 41.265 41.265 43.043 -1.778 RESID 57 (D): H 8.018 8.018 7.774 0.244 RESID 58 (A): N 122.425 122.425 119.184 3.241 RESID 58 (A): HA 5.105 5.105 4.792 0.313 RESID 58 (A): CA 48.358 48.358 51.085 -2.727 RESID 58 (A): CB 19.444 19.444 22.902 -3.458 RESID 58 (A): H 9.137 9.137 8.176 0.961 RESID 59 (L): N 121.454 121.454 121.371 0.083 RESID 59 (L): HA 5.247 5.247 5.270 -0.023 RESID 59 (L): CA 50.358 50.358 53.910 -3.552 RESID 59 (L): CB 42.166 42.166 44.648 -2.482 RESID 59 (L): H 8.604 8.604 8.040 0.564 RESID 60 (I): N 123.974 123.974 122.984 0.990 RESID 60 (I): HA 4.838 4.838 4.776 0.062 RESID 60 (I): CA 57.384 57.384 58.847 -1.463 RESID 60 (I): CB 38.147 38.147 39.546 -1.399 RESID 60 (I): H 9.081 9.081 9.009 0.072 RESID 61 (E): N 126.177 126.177 126.690 -0.513 RESID 61 (E): HA 4.545 4.545 4.650 -0.105 RESID 61 (E): CA 52.464 52.464 56.322 -3.858 RESID 61 (E): CB 29.517 29.517 31.750 -2.233 RESID 61 (E): H 8.832 8.832 9.013 -0.181 RESID 62 (M): N 121.191 121.191 123.544 -2.353 RESID 62 (M): HA 5.131 5.131 5.050 0.081 RESID 62 (M): CA 49.938 49.938 53.709 -3.772 RESID 62 (M): CB 30.874 30.874 36.698 -5.824 RESID 62 (M): H 8.854 8.854 8.763 0.091 RESID 63 (E): N 117.598 117.598 121.947 -4.349 RESID 63 (E): HA 4.071 4.071 4.157 -0.086 RESID 63 (E): CA 57.155 57.155 58.264 -1.109 RESID 63 (E): CB 28.080 28.080 30.841 -2.761 RESID 63 (E): H 8.092 8.092 8.516 -0.424 RESID 64 (S): N 109.627 109.627 111.372 -1.745 RESID 64 (S): HA 4.113 4.113 3.424 0.689 RESID 64 (S): CA 54.607 54.607 56.839 -2.232 RESID 64 (S): CB 65.273 65.273 66.410 -1.137 RESID 64 (S): H 7.710 7.710 7.436 0.274 RESID 65 (E): N 121.394 121.394 123.014 -1.620 RESID 65 (E): HA 3.485 3.485 4.050 -0.565 RESID 65 (E): CA 56.100 56.100 59.732 -3.632 RESID 65 (E): CB 26.282 26.282 29.766 -3.484 RESID 65 (E): H 8.364 8.364 8.776 -0.412 RESID 66 (Q): N 118.987 118.987 118.716 0.271 RESID 66 (Q): HA 3.902 3.902 4.016 -0.114 RESID 66 (Q): CA 56.438 56.438 59.196 -2.757 RESID 66 (Q): CB 25.394 25.394 28.216 -2.822 RESID 66 (Q): H 7.979 7.979 8.239 -0.260 RESID 67 (D): N 118.539 118.539 118.084 0.455 RESID 67 (D): HA 4.334 4.334 4.509 -0.175 RESID 67 (D): CA 55.727 55.727 56.777 -1.050 RESID 67 (D): CB 41.607 41.607 40.678 0.929 RESID 67 (D): H 7.325 7.325 8.164 -0.839 RESID 68 (V): N 119.502 119.502 119.274 0.228 RESID 68 (V): HA 3.175 3.175 3.831 -0.656 RESID 68 (V): CA 64.830 64.830 64.317 0.513 RESID 68 (V): CB 28.834 28.834 32.235 -3.401 RESID 68 (V): H 7.165 7.165 7.345 -0.180 RESID 69 (Q): N 115.899 115.899 119.955 -4.056 RESID 69 (Q): HA 3.734 3.734 3.993 -0.259 RESID 69 (Q): CA 56.404 56.404 58.653 -2.249 RESID 69 (Q): CB 25.212 25.212 27.993 -2.781 RESID 69 (Q): H 7.718 7.718 7.745 -0.027 RESID 70 (K): N 118.403 118.403 118.613 -0.210 RESID 70 (K): HA 3.928 3.928 4.044 -0.116 RESID 70 (K): CA 55.937 55.937 58.566 -2.629 RESID 70 (K): CB 29.946 29.946 31.568 -1.622 RESID 70 (K): H 7.767 7.767 7.708 0.059 RESID 71 (A): N 124.650 124.650 120.891 3.759 RESID 71 (A): HA 4.027 4.027 4.426 -0.399 RESID 71 (A): CA 52.743 52.743 54.551 -1.808 RESID 71 (A): CB 16.114 16.114 18.340 -2.226 RESID 71 (A): H 8.160 8.160 7.116 1.044 RESID 72 (L): N 116.557 116.557 119.962 -3.405 RESID 72 (L): HA 3.794 3.794 4.075 -0.281 RESID 72 (L): CA 54.664 54.664 57.739 -3.075 RESID 72 (L): CB 38.833 38.833 41.547 -2.714 RESID 72 (L): H 8.055 8.055 7.817 0.238 RESID 73 (E): N 117.807 117.807 118.558 -0.751 RESID 73 (E): HA 4.090 4.090 3.906 0.184 RESID 73 (E): CA 55.462 55.462 59.408 -3.946 RESID 73 (E): CB 26.806 26.806 29.287 -2.481 RESID 73 (E): H 7.369 7.369 8.057 -0.688 RESID 74 (K): N 116.715 116.715 117.138 -0.423 RESID 74 (K): HA 4.192 4.192 4.260 -0.068 RESID 74 (K): CA 51.741 51.741 56.272 -4.531 RESID 74 (K): CB 28.464 28.464 31.120 -2.656 RESID 74 (K): H 7.805 7.805 7.652 0.153 RESID 75 (H): N 117.177 117.177 115.990 1.187 RESID 75 (H): HA 4.328 4.328 4.600 -0.272 RESID 75 (H): CA 55.811 55.811 57.486 -1.675 RESID 75 (H): CB 29.583 29.583 29.171 0.412 RESID 75 (H): H 7.184 7.184 8.088 -0.904 RESID 76 (R): N 121.753 121.753 118.822 2.931 RESID 76 (R): HA 4.306 4.306 4.239 0.067 RESID 76 (R): CA 55.719 55.719 55.800 -0.081 RESID 76 (R): CB 33.288 33.288 30.818 2.470 RESID 76 (R): H 9.042 9.042 8.138 0.904 RESID 77 (M): N 117.206 117.206 118.875 -1.669 RESID 77 (M): HA 4.598 4.598 4.617 -0.019 RESID 77 (M): CA 52.590 52.590 55.688 -3.098 RESID 77 (M): CB 31.234 31.234 33.614 -2.380 RESID 77 (M): H 7.835 7.835 8.319 -0.484 RESID 78 (Y): N 117.960 117.960 115.615 2.345 RESID 78 (Y): HA 4.602 4.602 4.734 -0.132 RESID 78 (Y): CA 56.028 56.028 56.888 -0.860 RESID 78 (Y): CB 37.334 37.334 40.179 -2.845 RESID 78 (Y): H 8.359 8.359 8.472 -0.113 RESID 79 (M): N 124.673 124.673 116.890 7.783 RESID 79 (M): HA 4.325 4.325 4.362 -0.037 RESID 79 (M): CA 52.338 52.338 54.790 -2.452 RESID 79 (M): CB 31.907 31.907 34.026 -2.119 RESID 79 (M): H 8.642 8.642 8.611 0.031 RESID 80 (G): N 115.191 115.191 110.783 4.408 RESID 80 (G): CA 44.426 44.426 46.071 -1.645 RESID 80 (G): H 8.709 8.709 7.978 0.731 RESID 81 (Q): N 121.981 121.981 124.014 -2.033 RESID 81 (Q): HA 4.147 4.147 4.673 -0.526 RESID 81 (Q): CA 53.557 53.557 53.623 -0.066 RESID 81 (Q): CB 26.736 26.736 28.781 -2.045 RESID 81 (Q): H 8.598 8.598 7.955 0.643 RESID 82 (R): N 118.652 118.652 124.160 -5.508 RESID 82 (R): HA 4.500 4.500 4.215 0.285 RESID 82 (R): CA 51.593 51.593 57.141 -5.548 RESID 82 (R): CB 29.507 29.507 27.992 1.515 RESID 82 (R): H 7.660 7.660 8.475 -0.815 RESID 84 (V): N 125.216 125.216 122.327 2.889 RESID 84 (V): HA 4.318 4.318 3.930 0.388 RESID 84 (V): CA 58.647 58.647 62.441 -3.794 RESID 84 (V): CB 31.015 31.015 29.296 1.719 RESID 84 (V): H 8.222 8.222 8.331 -0.109 RESID 86 (V): N 120.000 120.000 126.001 -6.001 RESID 86 (V): HA 4.807 4.807 4.744 0.063 RESID 86 (V): CA 58.928 58.928 60.607 -1.679 RESID 86 (V): CB 33.201 33.201 33.672 -0.471 RESID 87 (Y): N 120.377 120.377 127.052 -6.675 RESID 87 (Y): HA 4.624 4.624 4.873 -0.249 RESID 87 (Y): CA 53.444 53.444 56.574 -3.130 RESID 87 (Y): CB 40.105 40.105 42.928 -2.823 RESID 87 (Y): H 8.731 8.731 8.631 0.100 RESID 88 (E): N 122.304 122.304 120.836 1.468 RESID 88 (E): HA 4.350 4.350 4.526 -0.176 RESID 88 (E): CA 53.640 53.640 56.481 -2.841 RESID 88 (E): CB 28.430 28.430 30.907 -2.477 RESID 88 (E): H 8.873 8.873 8.619 0.254 RESID 89 (I): N 125.082 125.082 123.411 1.671 RESID 89 (I): HA 4.258 4.258 4.223 0.035 RESID 89 (I): CA 55.831 55.831 59.715 -3.884 RESID 89 (I): CB 34.985 34.985 38.184 -3.199 RESID 89 (I): H 7.983 7.983 8.228 -0.245 RESID 90 (N): N 126.142 126.142 121.085 5.057 RESID 90 (N): HA 4.591 4.591 4.892 -0.301 RESID 90 (N): CA 50.615 50.615 51.767 -1.152 RESID 90 (N): CB 36.638 36.638 40.829 -4.191 RESID 90 (N): H 8.890 8.890 8.373 0.517 RESID 91 (N): N 121.333 121.333 121.756 -0.423 RESID 91 (N): HA 4.296 4.296 4.255 0.041 RESID 91 (N): CA 53.950 53.950 56.681 -2.731 RESID 91 (N): CB 36.305 36.305 37.942 -1.637 RESID 91 (N): H 8.867 8.867 9.157 -0.290 RESID 92 (E): N 117.848 117.848 118.135 -0.287 RESID 92 (E): HA 4.092 4.092 4.071 0.021 RESID 92 (E): CA 55.551 55.551 58.375 -2.824 RESID 92 (E): CB 26.767 26.767 28.958 -2.191 RESID 92 (E): H 8.869 8.869 8.704 0.165 RESID 93 (D): N 118.819 118.819 117.938 0.881 RESID 93 (D): HA 4.652 4.652 4.840 -0.188 RESID 93 (D): CA 52.137 52.137 54.161 -2.024 RESID 93 (D): CB 39.522 39.522 41.771 -2.249 RESID 93 (D): H 7.965 7.965 8.092 -0.127 RESID 94 (V): N 120.480 120.480 119.229 1.251 RESID 94 (V): HA 3.274 3.274 4.018 -0.744 RESID 94 (V): CA 64.179 64.179 64.720 -0.541 RESID 94 (V): CB 29.477 29.477 33.105 -3.628 RESID 94 (V): H 7.406 7.406 7.500 -0.094 RESID 95 (D): N 119.806 119.806 120.816 -1.010 RESID 95 (D): HA 4.155 4.155 4.313 -0.158 RESID 95 (D): CA 55.216 55.216 57.884 -2.668 RESID 95 (D): CB 38.627 38.627 40.487 -1.860 RESID 95 (D): H 8.342 8.342 7.778 0.564 RESID 96 (A): N 119.946 119.946 122.118 -2.172 RESID 96 (A): HA 3.926 3.926 4.165 -0.239 RESID 96 (A): CA 52.140 52.140 54.375 -2.235 RESID 96 (A): CB 15.676 15.676 18.293 -2.617 RESID 96 (A): H 8.162 8.162 8.398 -0.236 RESID 97 (L): N 119.391 119.391 119.337 0.054 RESID 97 (L): HA 3.985 3.985 3.942 0.043 RESID 97 (L): CA 54.831 54.831 58.093 -3.262 RESID 97 (L): CB 39.438 39.438 41.239 -1.801 RESID 97 (L): H 7.679 7.679 7.730 -0.051 RESID 98 (M): N 118.055 118.055 116.577 1.478 RESID 98 (M): HA 4.128 4.128 4.037 0.091 RESID 98 (M): CA 54.606 54.606 58.831 -4.225 RESID 98 (M): CB 27.902 27.902 31.946 -4.044 RESID 98 (M): H 8.504 8.504 7.671 0.833 RESID 99 (K): N 119.351 119.351 119.236 0.115 RESID 99 (K): HA 3.971 3.971 4.034 -0.063 RESID 99 (K): CA 56.301 56.301 59.099 -2.799 RESID 99 (K): CB 29.692 29.692 31.726 -2.034 RESID 99 (K): H 7.986 7.986 7.948 0.038 RESID 100 (S): N 114.964 114.964 117.422 -2.458 RESID 100 (S): HA 4.268 4.268 4.239 0.029 RESID 100 (S): CA 57.764 57.764 61.209 -3.445 RESID 100 (S): CB 60.753 60.753 63.094 -2.341 RESID 100 (S): H 7.711 7.711 7.829 -0.118 RESID 101 (L): N 120.679 120.679 119.441 1.238 RESID 101 (L): HA 4.160 4.160 4.393 -0.233 RESID 101 (L): CA 52.893 52.893 54.132 -1.239 RESID 101 (L): CB 39.541 39.541 41.344 -1.803 RESID 101 (L): H 7.405 7.405 7.434 -0.029 RESID 102 (Q): N 117.646 117.646 121.462 -3.816 RESID 102 (Q): HA 4.195 4.195 4.294 -0.099 RESID 102 (Q): CA 53.360 53.360 56.494 -3.134 RESID 102 (Q): CB 26.480 26.480 27.439 -0.959 RESID 102 (Q): H 7.588 7.588 7.767 -0.179 RESID 103 (V): N 120.269 120.269 117.910 2.359 RESID 103 (V): HA 4.015 4.015 4.285 -0.270 RESID 103 (V): CA 59.755 59.755 62.154 -2.399 RESID 103 (V): CB 30.579 30.579 32.423 -1.844 RESID 103 (V): H 7.839 7.839 7.593 0.246 RESID 104 (K): N 125.201 125.201 125.491 -0.290 RESID 104 (K): HA 4.343 4.343 4.513 -0.170 RESID 104 (K): CA 53.348 53.348 55.905 -2.557 RESID 104 (K): CB 30.634 30.634 34.426 -3.792 RESID 104 (K): H 8.364 8.364 8.081 0.283 RESID 105 (S): N 117.664 117.664 118.971 -1.307 RESID 105 (S): HA 4.401 4.401 4.678 -0.277 RESID 105 (S): CA 55.611 55.611 58.832 -3.221 RESID 105 (S): CB 61.286 61.286 63.700 -2.414 RESID 105 (S): H 8.354 8.354 8.442 -0.088 N HA C CA CB H RESID 3 (K): 4.692 ----- ----- -2.434 -2.312 -0.012 RESID 4 (L): -0.778 -0.264 ----- -1.513 -2.819 -0.043 RESID 5 (E): 2.522 -0.293 ----- -1.576 -2.515 -0.163 RESID 6 (E): -0.616 -0.143 ----- -2.656 -2.235 0.297 RESID 7 (E): -2.290 -0.273 ----- -1.696 -2.260 -0.375 RESID 8 (V): 1.359 -0.160 ----- -2.689 -2.324 0.412 RESID 9 (D): -4.616 -0.038 ----- -3.670 -1.595 -0.494 RESID 10 (D): -1.637 -0.330 ----- -1.765 -2.634 0.152 RESID 11 (V): -1.345 0.091 ----- -2.330 -1.804 0.172 RESID 12 (F): 3.077 -0.143 ----- -1.924 -1.015 0.167 RESID 13 (L): 3.404 -0.170 ----- -2.439 -1.603 1.212 RESID 14 (I): -0.682 -0.120 ----- -3.485 -3.442 -0.635 RESID 15 (R): 1.426 -0.135 ----- -3.112 -1.884 0.218 RESID 16 (A): -1.716 0.947 ----- -4.147 -2.938 0.565 RESID 17 (Q): 3.132 0.496 ----- -2.977 -1.334 0.936 RESID 18 (G): 3.330 ----- ----- -2.770 ----- -0.233 RESID 19 (L): -1.698 -0.577 ----- -0.581 -7.206 0.498 RESID 20 (P): ----- -0.506 ----- -2.029 -3.592 ----- RESID 21 (W): 4.942 0.049 ----- -1.998 -3.318 0.057 RESID 22 (S): -3.354 -0.537 ----- -3.321 -2.332 -0.392 RESID 23 (C): -3.542 0.073 ----- -3.118 -2.956 -0.981 RESID 24 (T): -1.546 0.428 ----- -2.811 -15.043 0.855 RESID 25 (M): -2.121 0.013 ----- -1.164 -2.644 -0.001 RESID 26 (E): -0.819 -0.182 ----- -3.182 -2.270 -0.238 RESID 27 (D): -0.212 -0.059 ----- -1.915 -1.244 -0.646 RESID 28 (V): 0.454 -0.411 ----- 0.041 -2.558 0.340 RESID 29 (L): -0.569 -0.205 ----- -2.123 -2.606 0.188 RESID 30 (N): -3.341 -0.021 ----- -3.939 -2.118 0.135 RESID 31 (F): 3.212 -0.004 ----- -1.693 -1.843 -0.022 RESID 32 (F): 0.425 -0.058 ----- -1.566 -2.152 -0.575 RESID 33 (S): -2.750 -0.193 ----- -1.952 -3.011 -0.976 RESID 34 (D): -1.267 -0.181 ----- -2.587 -3.354 0.047 RESID 35 (C): 0.433 -0.001 ----- -2.963 -1.447 0.200 RESID 36 (R): 1.465 -0.315 ----- -1.367 -3.800 0.073 RESID 37 (I): 2.178 0.087 ----- -3.210 -2.612 -0.645 RESID 38 (R): 5.463 -0.274 ----- -2.882 -2.912 0.063 RESID 39 (N): -3.336 -0.193 ----- -3.212 -2.212 -0.110 RESID 40 (G): 0.896 ----- ----- -2.480 ----- -0.523 RESID 41 (E): 4.199 -0.685 ----- 0.392 -4.583 1.058 RESID 42 (N): -7.070 -0.142 ----- -3.686 -2.920 -0.596 RESID 43 (G): 3.798 ----- ----- -2.074 ----- 0.516 RESID 44 (I): -2.804 -0.613 ----- -3.860 -2.404 -0.803 RESID 45 (H): -5.564 0.013 ----- -4.222 -4.115 -0.634 RESID 46 (F): 2.624 -0.202 ----- -0.323 -2.756 0.995 RESID 47 (L): -0.530 -0.113 ----- -1.884 -5.585 -0.392 RESID 48 (L): 3.406 0.233 ----- -2.662 -3.696 0.744 RESID 49 (N): 0.953 -0.032 ----- -3.765 -2.689 0.318 RESID 50 (R): -0.674 -0.041 ----- -2.585 -2.603 0.007 RESID 51 (D): -0.249 -0.205 ----- -2.238 -2.165 -0.226 RESID 52 (G): 0.025 ----- ----- -2.765 ----- 0.163 RESID 53 (K): 3.289 0.667 ----- -3.140 -0.546 0.053 RESID 54 (R): 2.490 0.085 ----- -2.710 -2.395 0.410 RESID 55 (R): 3.359 -0.313 ----- -1.827 -1.291 0.658 RESID 56 (G): -0.277 ----- ----- -1.439 ----- 0.172 RESID 57 (D): -5.562 0.754 ----- -4.234 -1.778 0.244 RESID 58 (A): 3.241 0.313 ----- -2.727 -3.458 0.961 RESID 59 (L): 0.083 -0.023 ----- -3.552 -2.482 0.564 RESID 60 (I): 0.990 0.062 ----- -1.463 -1.399 0.072 RESID 61 (E): -0.513 -0.105 ----- -3.858 -2.233 -0.181 RESID 62 (M): -2.353 0.081 ----- -3.772 -5.824 0.091 RESID 63 (E): -4.349 -0.086 ----- -1.109 -2.761 -0.424 RESID 64 (S): -1.745 0.689 ----- -2.232 -1.137 0.274 RESID 65 (E): -1.620 -0.565 ----- -3.632 -3.484 -0.412 RESID 66 (Q): 0.271 -0.114 ----- -2.757 -2.822 -0.260 RESID 67 (D): 0.455 -0.175 ----- -1.050 0.929 -0.839 RESID 68 (V): 0.228 -0.656 ----- 0.513 -3.401 -0.180 RESID 69 (Q): -4.056 -0.259 ----- -2.249 -2.781 -0.027 RESID 70 (K): -0.210 -0.116 ----- -2.629 -1.622 0.059 RESID 71 (A): 3.759 -0.399 ----- -1.808 -2.226 1.044 RESID 72 (L): -3.405 -0.281 ----- -3.075 -2.714 0.238 RESID 73 (E): -0.751 0.184 ----- -3.946 -2.481 -0.688 RESID 74 (K): -0.423 -0.068 ----- -4.531 -2.656 0.153 RESID 75 (H): 1.187 -0.272 ----- -1.675 0.412 -0.904 RESID 76 (R): 2.931 0.067 ----- -0.081 2.470 0.904 RESID 77 (M): -1.669 -0.019 ----- -3.098 -2.380 -0.484 RESID 78 (Y): 2.345 -0.132 ----- -0.860 -2.845 -0.113 RESID 79 (M): 7.783 -0.037 ----- -2.452 -2.119 0.031 RESID 80 (G): 4.408 ----- ----- -1.645 ----- 0.731 RESID 81 (Q): -2.033 -0.526 ----- -0.066 -2.045 0.643 RESID 82 (R): -5.508 0.285 ----- -5.548 1.515 -0.815 RESID 84 (V): 2.889 0.388 ----- -3.794 1.719 -0.109 RESID 86 (V): -6.001 0.063 ----- -1.679 -0.471 ----- RESID 87 (Y): -6.675 -0.249 ----- -3.130 -2.823 0.100 RESID 88 (E): 1.468 -0.176 ----- -2.841 -2.477 0.254 RESID 89 (I): 1.671 0.035 ----- -3.884 -3.199 -0.245 RESID 90 (N): 5.057 -0.301 ----- -1.152 -4.191 0.517 RESID 91 (N): -0.423 0.041 ----- -2.731 -1.637 -0.290 RESID 92 (E): -0.287 0.021 ----- -2.824 -2.191 0.165 RESID 93 (D): 0.881 -0.188 ----- -2.024 -2.249 -0.127 RESID 94 (V): 1.251 -0.744 ----- -0.541 -3.628 -0.094 RESID 95 (D): -1.010 -0.158 ----- -2.668 -1.860 0.564 RESID 96 (A): -2.172 -0.239 ----- -2.235 -2.617 -0.236 RESID 97 (L): 0.054 0.043 ----- -3.262 -1.801 -0.051 RESID 98 (M): 1.478 0.091 ----- -4.225 -4.044 0.833 RESID 99 (K): 0.115 -0.063 ----- -2.799 -2.034 0.038 RESID 100 (S): -2.458 0.029 ----- -3.445 -2.341 -0.118 RESID 101 (L): 1.238 -0.233 ----- -1.239 -1.803 -0.029 RESID 102 (Q): -3.816 -0.099 ----- -3.134 -0.959 -0.179 RESID 103 (V): 2.359 -0.270 ----- -2.399 -1.844 0.246 RESID 104 (K): -0.290 -0.170 ----- -2.557 -3.792 0.283 RESID 105 (S): -1.307 -0.277 ----- -3.221 -2.414 -0.088 DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 101 Average Difference: -0.005 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 95 Average Difference: 0.092 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.714 ppm Count: 102 Average Difference: 2.473 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 3.125 ppm Count: 96 Average Difference: 2.504 +/- 1.879 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 100 Average Difference: -0.039 +/- 0.486 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.359 3.508 RESID 2 (S): HA 4.707 4.707 4.660 0.047 RESID 2 (S): CA 55.678 55.678 57.715 -2.037 RESID 2 (S): CB 61.009 61.009 64.256 -3.247 RESID 2 (S): H 8.195 8.195 8.290 -0.095 RESID 3 (K): N 123.188 123.188 124.541 -1.353 RESID 3 (K): CA 53.708 53.708 57.432 -3.724 RESID 3 (K): CB 30.374 30.374 32.902 -2.528 RESID 3 (K): H 8.427 8.427 8.586 -0.159 RESID 4 (L): N 123.342 123.342 123.581 -0.239 RESID 4 (L): HA 4.204 4.204 4.791 -0.587 RESID 4 (L): CA 52.990 52.990 54.200 -1.210 RESID 4 (L): CB 39.667 39.667 43.717 -4.050 RESID 4 (L): H 8.311 8.311 8.009 0.302 RESID 5 (E): N 120.431 120.431 119.831 0.600 RESID 5 (E): HA 4.157 4.157 4.472 -0.315 RESID 5 (E): CA 54.230 54.230 55.886 -1.655 RESID 5 (E): CB 27.847 27.847 29.832 -1.985 RESID 5 (E): H 8.321 8.321 8.680 -0.359 RESID 6 (E): N 120.027 120.027 121.538 -1.511 RESID 6 (E): HA 4.191 4.191 4.221 -0.030 RESID 6 (E): CA 53.842 53.842 56.606 -2.764 RESID 6 (E): CB 27.723 27.723 30.226 -2.503 RESID 6 (E): H 8.177 8.177 8.017 0.160 RESID 7 (E): N 121.663 121.663 120.895 0.768 RESID 7 (E): HA 4.191 4.191 4.433 -0.242 RESID 7 (E): CA 53.679 53.679 55.855 -2.176 RESID 7 (E): CB 27.548 27.548 29.582 -2.034 RESID 7 (E): H 8.228 8.228 8.577 -0.349 RESID 8 (V): N 120.733 120.733 117.720 3.013 RESID 8 (V): HA 4.086 4.086 4.155 -0.069 RESID 8 (V): CA 59.139 59.139 62.075 -2.936 RESID 8 (V): CB 30.700 30.700 32.302 -1.602 RESID 8 (V): H 8.102 8.102 7.682 0.420 RESID 9 (D): N 124.190 124.190 120.227 3.963 RESID 9 (D): HA 4.557 4.557 4.543 0.014 RESID 9 (D): CA 51.180 51.180 54.603 -3.423 RESID 9 (D): CB 38.781 38.781 42.047 -3.267 RESID 9 (D): H 8.313 8.313 8.305 0.008 RESID 10 (D): N 120.966 120.966 119.307 1.659 RESID 10 (D): HA 4.379 4.379 4.450 -0.071 RESID 10 (D): CA 51.555 51.555 54.303 -2.748 RESID 10 (D): CB 39.138 39.138 39.666 -0.528 RESID 10 (D): H 8.106 8.106 8.440 -0.334 RESID 11 (V): N 119.321 119.321 118.589 0.732 RESID 11 (V): HA 3.919 3.919 3.881 0.038 RESID 11 (V): CA 58.721 58.721 61.351 -2.630 RESID 11 (V): CB 31.300 31.300 33.175 -1.875 RESID 11 (V): H 7.528 7.528 7.459 0.069 RESID 12 (F): N 125.723 125.723 124.399 1.324 RESID 12 (F): HA 4.586 4.586 4.780 -0.194 RESID 12 (F): CA 53.764 53.764 55.170 -1.406 RESID 12 (F): CB 37.698 37.698 38.264 -0.566 RESID 12 (F): H 8.573 8.573 8.480 0.093 RESID 13 (L): N 123.923 123.923 120.512 3.411 RESID 13 (L): HA 5.232 5.232 5.337 -0.105 RESID 13 (L): CA 51.361 51.361 53.657 -2.296 RESID 13 (L): CB 44.651 44.651 46.660 -2.009 RESID 13 (L): H 8.794 8.794 7.585 1.209 RESID 14 (I): N 114.563 114.563 113.219 1.344 RESID 14 (I): HA 4.891 4.891 4.875 0.016 RESID 14 (I): CA 55.381 55.381 59.252 -3.871 RESID 14 (I): CB 39.318 39.318 42.476 -3.158 RESID 14 (I): H 8.316 8.316 8.877 -0.561 RESID 15 (R): N 122.555 122.555 122.708 -0.153 RESID 15 (R): HA 5.334 5.334 5.300 0.034 RESID 15 (R): CA 51.293 51.293 54.664 -3.371 RESID 15 (R): CB 31.850 31.850 33.438 -1.588 RESID 15 (R): H 9.231 9.231 8.983 0.248 RESID 16 (A): N 127.755 127.755 128.329 -0.574 RESID 16 (A): HA 5.696 5.696 5.417 0.279 RESID 16 (A): CA 46.775 46.775 50.027 -3.252 RESID 16 (A): CB 18.337 18.337 22.320 -3.983 RESID 16 (A): H 9.005 9.005 8.856 0.149 RESID 17 (Q): N 121.076 121.076 123.583 -2.507 RESID 17 (Q): HA 5.135 5.135 4.762 0.373 RESID 17 (Q): CA 51.832 51.832 55.322 -3.490 RESID 17 (Q): CB 30.738 30.738 29.805 0.933 RESID 17 (Q): H 9.557 9.557 8.257 1.300 RESID 18 (G): N 110.950 110.950 107.887 3.063 RESID 18 (G): CA 42.822 42.822 45.010 -2.188 RESID 18 (G): H 8.294 8.294 8.360 -0.066 RESID 19 (L): N 118.809 118.809 123.871 -5.062 RESID 19 (L): HA 4.032 4.032 4.623 -0.591 RESID 19 (L): CA 50.705 50.705 52.022 -1.317 RESID 19 (L): CB 37.568 37.568 43.042 -5.474 RESID 19 (L): H 8.292 8.292 7.888 0.404 RESID 20 (P): HA 4.292 4.292 4.246 0.046 RESID 20 (P): CA 60.101 60.101 62.309 -2.208 RESID 20 (P): CB 29.199 29.199 32.803 -3.604 RESID 21 (W): N 124.383 124.383 119.739 4.644 RESID 21 (W): HA 4.690 4.690 4.472 0.218 RESID 21 (W): CA 56.237 56.237 59.725 -3.488 RESID 21 (W): CB 25.965 25.965 29.089 -3.124 RESID 21 (W): H 8.527 8.527 8.440 0.087 RESID 22 (S): N 109.532 109.532 115.985 -6.453 RESID 22 (S): HA 4.099 4.099 4.581 -0.482 RESID 22 (S): CA 54.162 54.162 58.078 -3.916 RESID 22 (S): CB 60.334 60.334 60.865 -0.531 RESID 22 (S): H 7.436 7.436 8.257 -0.821 RESID 23 (C): N 119.744 119.744 121.461 -1.717 RESID 23 (C): HA 4.466 4.466 4.618 -0.152 RESID 23 (C): CA 55.975 55.975 57.530 -1.555 RESID 23 (C): CB 25.489 25.489 29.823 -4.334 RESID 23 (C): H 7.221 7.221 8.092 -0.871 RESID 24 (T): N 115.371 115.371 116.987 -1.616 RESID 24 (T): HA 4.697 4.697 4.237 0.460 RESID 24 (T): CA 57.172 57.172 60.356 -3.184 RESID 24 (T): CB 56.222 56.222 70.935 -14.713 RESID 24 (T): H 9.082 9.082 7.649 1.433 RESID 25 (M): N 118.539 118.539 119.599 -1.060 RESID 25 (M): HA 4.161 4.161 4.033 0.128 RESID 25 (M): CA 57.241 57.241 60.113 -2.872 RESID 25 (M): CB 29.452 29.452 32.246 -2.794 RESID 25 (M): H 8.794 8.794 8.642 0.152 RESID 26 (E): N 118.967 118.967 120.481 -1.514 RESID 26 (E): HA 3.802 3.802 4.061 -0.259 RESID 26 (E): CA 57.247 57.247 60.163 -2.916 RESID 26 (E): CB 26.663 26.663 28.625 -1.962 RESID 26 (E): H 8.462 8.462 8.633 -0.171 RESID 27 (D): N 118.711 118.711 116.161 2.550 RESID 27 (D): HA 4.299 4.299 4.387 -0.088 RESID 27 (D): CA 55.071 55.071 56.872 -1.801 RESID 27 (D): CB 38.656 38.656 40.292 -1.636 RESID 27 (D): H 7.812 7.812 8.823 -1.011 RESID 28 (V): N 120.825 120.825 117.165 3.660 RESID 28 (V): HA 3.444 3.444 4.039 -0.595 RESID 28 (V): CA 64.841 64.841 63.084 1.758 RESID 28 (V): CB 29.052 29.052 33.108 -4.056 RESID 28 (V): H 7.528 7.528 7.211 0.317 RESID 29 (L): N 120.586 120.586 122.051 -1.465 RESID 29 (L): HA 3.778 3.778 4.018 -0.240 RESID 29 (L): CA 55.982 55.982 59.054 -3.072 RESID 29 (L): CB 38.954 38.954 41.955 -3.001 RESID 29 (L): H 8.399 8.399 8.577 -0.178 RESID 30 (N): N 114.059 114.059 115.692 -1.633 RESID 30 (N): HA 4.398 4.398 4.498 -0.100 RESID 30 (N): CA 52.480 52.480 55.784 -3.304 RESID 30 (N): CB 36.132 36.132 38.285 -2.153 RESID 30 (N): H 8.156 8.156 7.872 0.284 RESID 31 (F): N 123.816 123.816 121.033 2.783 RESID 31 (F): HA 4.127 4.127 4.080 0.047 RESID 31 (F): CA 58.819 58.819 59.919 -1.100 RESID 31 (F): CB 37.176 37.176 38.816 -1.640 RESID 31 (F): H 8.033 8.033 7.949 0.084 RESID 32 (F): N 115.681 115.681 115.572 0.109 RESID 32 (F): HA 4.653 4.653 4.631 0.022 RESID 32 (F): CA 54.039 54.039 56.080 -2.041 RESID 32 (F): CB 35.047 35.047 36.767 -1.720 RESID 32 (F): H 7.622 7.622 8.161 -0.539 RESID 33 (S): N 113.797 113.797 117.399 -3.602 RESID 33 (S): HA 4.111 4.111 4.235 -0.124 RESID 33 (S): CA 59.041 59.041 61.123 -2.082 RESID 33 (S): CB 60.339 60.339 63.388 -3.049 RESID 33 (S): H 6.834 6.834 7.885 -1.051 RESID 34 (D): N 119.155 119.155 119.269 -0.114 RESID 34 (D): HA 4.581 4.581 4.879 -0.298 RESID 34 (D): CA 51.606 51.606 53.387 -1.781 RESID 34 (D): CB 37.727 37.727 41.353 -3.626 RESID 34 (D): H 8.717 8.717 8.642 0.075 RESID 35 (C): N 117.269 117.269 116.087 1.182 RESID 35 (C): HA 4.508 4.508 5.205 -0.697 RESID 35 (C): CA 54.961 54.961 56.293 -1.332 RESID 35 (C): CB 27.986 27.986 31.413 -3.426 RESID 35 (C): H 8.009 8.009 7.649 0.360 RESID 36 (R): N 123.980 123.980 122.276 1.704 RESID 36 (R): HA 4.289 4.289 4.607 -0.318 RESID 36 (R): CA 52.728 52.728 54.712 -1.984 RESID 36 (R): CB 26.279 26.279 29.521 -3.242 RESID 36 (R): H 8.666 8.666 8.710 -0.044 RESID 37 (I): N 128.014 128.014 124.734 3.280 RESID 37 (I): HA 4.211 4.211 4.126 0.085 RESID 37 (I): CA 58.579 58.579 61.506 -2.927 RESID 37 (I): CB 36.026 36.026 38.860 -2.834 RESID 37 (I): H 8.084 8.084 8.681 -0.597 RESID 38 (R): N 133.264 133.264 127.853 5.411 RESID 38 (R): HA 3.845 3.845 4.169 -0.324 RESID 38 (R): CA 54.767 54.767 56.962 -2.195 RESID 38 (R): CB 27.829 27.829 30.486 -2.657 RESID 38 (R): H 8.662 8.662 8.854 -0.192 RESID 39 (N): N 117.723 117.723 119.692 -1.969 RESID 39 (N): HA 4.182 4.182 4.377 -0.195 RESID 39 (N): CA 51.702 51.702 54.444 -2.743 RESID 39 (N): CB 34.846 34.846 37.751 -2.905 RESID 39 (N): H 8.992 8.992 9.093 -0.101 RESID 40 (G): N 108.314 108.314 107.813 0.501 RESID 40 (G): CA 44.283 44.283 46.826 -2.543 RESID 40 (G): H 7.949 7.949 7.938 0.011 RESID 41 (E): N 124.398 124.398 124.507 -0.109 RESID 41 (E): HA 3.812 3.812 4.042 -0.230 RESID 41 (E): CA 56.741 56.741 58.590 -1.849 RESID 41 (E): CB 26.718 26.718 29.420 -2.702 RESID 41 (E): H 9.235 9.235 8.198 1.037 RESID 42 (N): N 113.155 113.155 118.523 -5.368 RESID 42 (N): HA 4.507 4.507 4.697 -0.190 RESID 42 (N): CA 51.901 51.901 54.173 -2.272 RESID 42 (N): CB 36.065 36.065 38.627 -2.562 RESID 42 (N): H 7.523 7.523 8.338 -0.815 RESID 43 (G): N 109.898 109.898 107.752 2.146 RESID 43 (G): CA 42.561 42.561 45.375 -2.814 RESID 43 (G): H 8.131 8.131 7.658 0.473 RESID 44 (I): N 119.116 119.116 122.406 -3.290 RESID 44 (I): HA 3.777 3.777 4.559 -0.782 RESID 44 (I): CA 58.280 58.280 62.129 -3.849 RESID 44 (I): CB 36.145 36.145 38.633 -2.488 RESID 44 (I): H 6.715 6.715 7.525 -0.810 RESID 45 (H): N 124.064 124.064 127.667 -3.603 RESID 45 (H): HA 4.883 4.883 5.050 -0.167 RESID 45 (H): CA 49.681 49.681 55.234 -5.553 RESID 45 (H): CB 25.934 25.934 32.577 -6.643 RESID 45 (H): H 8.493 8.493 9.416 -0.923 RESID 46 (F): N 123.886 123.886 125.878 -1.992 RESID 46 (F): HA 4.563 4.563 4.886 -0.323 RESID 46 (F): CA 57.122 57.122 55.887 1.235 RESID 46 (F): CB 36.299 36.299 39.316 -3.018 RESID 46 (F): H 9.014 9.014 8.386 0.628 RESID 47 (L): N 124.343 124.343 127.316 -2.973 RESID 47 (L): HA 4.504 4.504 4.452 0.052 RESID 47 (L): CA 51.885 51.885 54.029 -2.144 RESID 47 (L): CB 38.896 38.896 41.109 -2.213 RESID 47 (L): H 8.066 8.066 8.654 -0.588 RESID 48 (L): N 122.809 122.809 122.536 0.273 RESID 48 (L): HA 4.825 4.825 4.502 0.323 RESID 48 (L): CA 50.930 50.930 53.442 -2.512 RESID 48 (L): CB 41.655 41.655 44.674 -3.019 RESID 48 (L): H 8.754 8.754 7.904 0.850 RESID 49 (N): N 119.420 119.420 117.871 1.549 RESID 49 (N): HA 4.791 4.791 4.749 0.042 RESID 49 (N): CA 48.595 48.595 53.077 -4.481 RESID 49 (N): CB 36.735 36.735 40.528 -3.792 RESID 49 (N): H 8.757 8.757 8.329 0.428 RESID 50 (R): N 119.367 119.367 120.369 -1.002 RESID 50 (R): HA 4.026 4.026 4.185 -0.159 RESID 50 (R): CA 55.918 55.918 58.330 -2.412 RESID 50 (R): CB 27.194 27.194 29.912 -2.717 RESID 50 (R): H 8.618 8.618 8.730 -0.112 RESID 51 (D): N 116.650 116.650 116.879 -0.229 RESID 51 (D): HA 4.585 4.585 4.906 -0.321 RESID 51 (D): CA 51.280 51.280 53.344 -2.064 RESID 51 (D): CB 38.544 38.544 41.156 -2.612 RESID 51 (D): H 7.577 7.577 7.834 -0.257 RESID 52 (G): N 107.719 107.719 108.962 -1.243 RESID 52 (G): CA 43.341 43.341 46.111 -2.770 RESID 52 (G): H 8.171 8.171 8.484 -0.313 RESID 53 (K): N 119.174 119.174 120.864 -1.690 RESID 53 (K): HA 4.419 4.419 4.225 0.194 RESID 53 (K): CA 51.788 51.788 56.104 -4.316 RESID 53 (K): CB 30.976 30.976 30.481 0.495 RESID 53 (K): H 7.750 7.750 8.559 -0.809 RESID 54 (R): N 121.126 121.126 120.790 0.336 RESID 54 (R): HA 4.169 4.169 4.219 -0.050 RESID 54 (R): CA 54.949 54.949 56.986 -2.037 RESID 54 (R): CB 28.054 28.054 31.223 -3.169 RESID 54 (R): H 8.570 8.570 8.361 0.209 RESID 55 (R): N 121.856 121.856 116.300 5.556 RESID 55 (R): HA 4.041 4.041 4.492 -0.451 RESID 55 (R): CA 53.172 53.172 54.803 -1.631 RESID 55 (R): CB 29.692 29.692 32.947 -3.255 RESID 55 (R): H 8.352 8.352 8.188 0.164 RESID 56 (G): N 108.554 108.554 106.047 2.507 RESID 56 (G): CA 43.461 43.461 44.814 -1.353 RESID 56 (G): H 8.683 8.683 8.445 0.238 RESID 57 (D): N 117.136 117.136 117.319 -0.183 RESID 57 (D): HA 5.757 5.757 5.556 0.201 RESID 57 (D): CA 49.244 49.244 52.523 -3.279 RESID 57 (D): CB 41.265 41.265 44.333 -3.068 RESID 57 (D): H 8.018 8.018 7.430 0.588 RESID 58 (A): N 122.425 122.425 121.214 1.211 RESID 58 (A): HA 5.105 5.105 5.174 -0.069 RESID 58 (A): CA 48.358 48.358 49.889 -1.531 RESID 58 (A): CB 19.444 19.444 23.081 -3.638 RESID 58 (A): H 9.137 9.137 9.004 0.133 RESID 59 (L): N 121.454 121.454 120.650 0.804 RESID 59 (L): HA 5.247 5.247 5.289 -0.042 RESID 59 (L): CA 50.358 50.358 53.456 -3.098 RESID 59 (L): CB 42.166 42.166 45.642 -3.476 RESID 59 (L): H 8.604 8.604 8.775 -0.171 RESID 60 (I): N 123.974 123.974 123.470 0.504 RESID 60 (I): HA 4.838 4.838 4.867 -0.029 RESID 60 (I): CA 57.384 57.384 58.298 -0.915 RESID 60 (I): CB 38.147 38.147 39.913 -1.766 RESID 60 (I): H 9.081 9.081 9.166 -0.085 RESID 61 (E): N 126.177 126.177 127.233 -1.056 RESID 61 (E): HA 4.545 4.545 4.590 -0.045 RESID 61 (E): CA 52.464 52.464 55.492 -3.028 RESID 61 (E): CB 29.517 29.517 30.236 -0.719 RESID 61 (E): H 8.832 8.832 8.730 0.102 RESID 62 (M): N 121.191 121.191 125.655 -4.464 RESID 62 (M): HA 5.131 5.131 4.326 0.805 RESID 62 (M): CA 49.938 49.938 54.638 -4.700 RESID 62 (M): CB 30.874 30.874 33.861 -2.987 RESID 62 (M): H 8.854 8.854 8.899 -0.045 RESID 63 (E): N 117.598 117.598 120.590 -2.992 RESID 63 (E): HA 4.071 4.071 4.197 -0.126 RESID 63 (E): CA 57.155 57.155 58.622 -1.467 RESID 63 (E): CB 28.080 28.080 30.427 -2.347 RESID 63 (E): H 8.092 8.092 8.809 -0.717 RESID 64 (S): N 109.627 109.627 109.699 -0.072 RESID 64 (S): HA 4.113 4.113 3.838 0.275 RESID 64 (S): CA 54.607 54.607 56.969 -2.362 RESID 64 (S): CB 65.273 65.273 65.764 -0.491 RESID 64 (S): H 7.710 7.710 7.504 0.206 RESID 65 (E): N 121.394 121.394 122.591 -1.197 RESID 65 (E): HA 3.485 3.485 4.053 -0.568 RESID 65 (E): CA 56.100 56.100 60.355 -4.255 RESID 65 (E): CB 26.282 26.282 29.742 -3.460 RESID 65 (E): H 8.364 8.364 8.673 -0.309 RESID 66 (Q): N 118.987 118.987 116.515 2.472 RESID 66 (Q): HA 3.902 3.902 4.060 -0.158 RESID 66 (Q): CA 56.438 56.438 59.055 -2.617 RESID 66 (Q): CB 25.394 25.394 28.228 -2.834 RESID 66 (Q): H 7.979 7.979 8.558 -0.579 RESID 67 (D): N 118.539 118.539 117.857 0.682 RESID 67 (D): HA 4.334 4.334 4.638 -0.304 RESID 67 (D): CA 55.727 55.727 56.654 -0.927 RESID 67 (D): CB 41.607 41.607 41.051 0.556 RESID 67 (D): H 7.325 7.325 7.845 -0.520 RESID 68 (V): N 119.502 119.502 121.727 -2.225 RESID 68 (V): HA 3.175 3.175 3.656 -0.481 RESID 68 (V): CA 64.830 64.830 66.548 -1.718 RESID 68 (V): CB 28.834 28.834 31.750 -2.916 RESID 68 (V): H 7.165 7.165 7.152 0.013 RESID 69 (Q): N 115.899 115.899 117.545 -1.646 RESID 69 (Q): HA 3.734 3.734 4.087 -0.353 RESID 69 (Q): CA 56.404 56.404 58.249 -1.845 RESID 69 (Q): CB 25.212 25.212 27.965 -2.753 RESID 69 (Q): H 7.718 7.718 8.327 -0.609 RESID 70 (K): N 118.403 118.403 119.292 -0.889 RESID 70 (K): HA 3.928 3.928 4.102 -0.174 RESID 70 (K): CA 55.937 55.937 58.780 -2.843 RESID 70 (K): CB 29.946 29.946 32.157 -2.211 RESID 70 (K): H 7.767 7.767 7.550 0.217 RESID 71 (A): N 124.650 124.650 122.178 2.472 RESID 71 (A): HA 4.027 4.027 4.333 -0.306 RESID 71 (A): CA 52.743 52.743 54.804 -2.061 RESID 71 (A): CB 16.114 16.114 19.255 -3.141 RESID 71 (A): H 8.160 8.160 7.706 0.454 RESID 72 (L): N 116.557 116.557 119.530 -2.973 RESID 72 (L): HA 3.794 3.794 4.061 -0.267 RESID 72 (L): CA 54.664 54.664 57.724 -3.060 RESID 72 (L): CB 38.833 38.833 41.641 -2.808 RESID 72 (L): H 8.055 8.055 8.551 -0.496 RESID 73 (E): N 117.807 117.807 118.784 -0.977 RESID 73 (E): HA 4.090 4.090 4.065 0.025 RESID 73 (E): CA 55.462 55.462 58.932 -3.470 RESID 73 (E): CB 26.806 26.806 29.092 -2.286 RESID 73 (E): H 7.369 7.369 7.884 -0.515 RESID 74 (K): N 116.715 116.715 116.030 0.685 RESID 74 (K): HA 4.192 4.192 4.505 -0.313 RESID 74 (K): CA 51.741 51.741 55.028 -3.287 RESID 74 (K): CB 28.464 28.464 31.671 -3.207 RESID 74 (K): H 7.805 7.805 7.833 -0.028 RESID 75 (H): N 117.177 117.177 119.885 -2.708 RESID 75 (H): HA 4.328 4.328 4.324 0.004 RESID 75 (H): CA 55.811 55.811 59.381 -3.570 RESID 75 (H): CB 29.583 29.583 30.313 -0.730 RESID 75 (H): H 7.184 7.184 7.896 -0.712 RESID 76 (R): N 121.753 121.753 116.725 5.028 RESID 76 (R): HA 4.306 4.306 4.259 0.047 RESID 76 (R): CA 55.719 55.719 55.106 0.613 RESID 76 (R): CB 33.288 33.288 29.987 3.301 RESID 76 (R): H 9.042 9.042 8.330 0.712 RESID 77 (M): N 117.206 117.206 118.110 -0.904 RESID 77 (M): HA 4.598 4.598 4.954 -0.356 RESID 77 (M): CA 52.590 52.590 54.485 -1.895 RESID 77 (M): CB 31.234 31.234 35.121 -3.887 RESID 77 (M): H 7.835 7.835 7.812 0.023 RESID 78 (Y): N 117.960 117.960 116.977 0.983 RESID 78 (Y): HA 4.602 4.602 5.205 -0.603 RESID 78 (Y): CA 56.028 56.028 56.135 -0.107 RESID 78 (Y): CB 37.334 37.334 41.901 -4.567 RESID 78 (Y): H 8.359 8.359 8.305 0.054 RESID 79 (M): N 124.673 124.673 121.396 3.277 RESID 79 (M): HA 4.325 4.325 4.603 -0.278 RESID 79 (M): CA 52.338 52.338 54.511 -2.172 RESID 79 (M): CB 31.907 31.907 36.851 -4.944 RESID 79 (M): H 8.642 8.642 8.625 0.017 RESID 80 (G): N 115.191 115.191 113.407 1.784 RESID 80 (G): CA 44.426 44.426 47.010 -2.583 RESID 80 (G): H 8.709 8.709 8.595 0.114 RESID 81 (Q): N 121.981 121.981 121.128 0.853 RESID 81 (Q): HA 4.147 4.147 4.417 -0.270 RESID 81 (Q): CA 53.557 53.557 55.230 -1.673 RESID 81 (Q): CB 26.736 26.736 30.166 -3.430 RESID 81 (Q): H 8.598 8.598 7.908 0.690 RESID 82 (R): N 118.652 118.652 118.978 -0.326 RESID 82 (R): HA 4.500 4.500 4.494 0.006 RESID 82 (R): CA 51.593 51.593 54.419 -2.826 RESID 82 (R): CB 29.507 29.507 34.110 -4.603 RESID 82 (R): H 7.660 7.660 8.004 -0.344 RESID 84 (V): N 125.216 125.216 119.193 6.023 RESID 84 (V): HA 4.318 4.318 4.589 -0.271 RESID 84 (V): CA 58.647 58.647 60.681 -2.034 RESID 84 (V): CB 31.015 31.015 33.244 -2.229 RESID 84 (V): H 8.222 8.222 8.591 -0.368 RESID 86 (V): N 120.000 120.000 127.011 -7.011 RESID 86 (V): HA 4.807 4.807 4.607 0.200 RESID 86 (V): CA 58.928 58.928 61.983 -3.054 RESID 86 (V): CB 33.201 33.201 31.954 1.247 RESID 87 (Y): N 120.377 120.377 130.656 -10.279 RESID 87 (Y): HA 4.624 4.624 4.686 -0.062 RESID 87 (Y): CA 53.444 53.444 57.426 -3.982 RESID 87 (Y): CB 40.105 40.105 42.015 -1.910 RESID 87 (Y): H 8.731 8.731 8.589 0.142 RESID 88 (E): N 122.304 122.304 124.118 -1.814 RESID 88 (E): HA 4.350 4.350 4.332 0.018 RESID 88 (E): CA 53.640 53.640 56.150 -2.510 RESID 88 (E): CB 28.430 28.430 30.690 -2.260 RESID 88 (E): H 8.873 8.873 8.475 0.398 RESID 89 (I): N 125.082 125.082 120.005 5.077 RESID 89 (I): HA 4.258 4.258 4.399 -0.141 RESID 89 (I): CA 55.831 55.831 59.593 -3.761 RESID 89 (I): CB 34.985 34.985 39.155 -4.170 RESID 89 (I): H 7.983 7.983 8.094 -0.111 RESID 90 (N): N 126.142 126.142 121.944 4.198 RESID 90 (N): HA 4.591 4.591 4.958 -0.367 RESID 90 (N): CA 50.615 50.615 51.517 -0.902 RESID 90 (N): CB 36.638 36.638 40.299 -3.661 RESID 90 (N): H 8.890 8.890 8.433 0.457 RESID 91 (N): N 121.333 121.333 119.837 1.496 RESID 91 (N): HA 4.296 4.296 4.354 -0.058 RESID 91 (N): CA 53.950 53.950 55.827 -1.877 RESID 91 (N): CB 36.305 36.305 38.232 -1.927 RESID 91 (N): H 8.867 8.867 8.832 0.035 RESID 92 (E): N 117.848 117.848 118.877 -1.029 RESID 92 (E): HA 4.092 4.092 4.054 0.038 RESID 92 (E): CA 55.551 55.551 58.864 -3.313 RESID 92 (E): CB 26.767 26.767 28.771 -2.004 RESID 92 (E): H 8.869 8.869 8.696 0.173 RESID 93 (D): N 118.819 118.819 117.141 1.678 RESID 93 (D): HA 4.652 4.652 4.877 -0.225 RESID 93 (D): CA 52.137 52.137 54.150 -2.013 RESID 93 (D): CB 39.522 39.522 42.652 -3.130 RESID 93 (D): H 7.965 7.965 7.768 0.197 RESID 94 (V): N 120.480 120.480 121.383 -0.903 RESID 94 (V): HA 3.274 3.274 3.638 -0.364 RESID 94 (V): CA 64.179 64.179 66.945 -2.767 RESID 94 (V): CB 29.477 29.477 31.970 -2.493 RESID 94 (V): H 7.406 7.406 7.684 -0.278 RESID 95 (D): N 119.806 119.806 120.292 -0.486 RESID 95 (D): HA 4.155 4.155 4.242 -0.087 RESID 95 (D): CA 55.216 55.216 57.591 -2.375 RESID 95 (D): CB 38.627 38.627 40.194 -1.567 RESID 95 (D): H 8.342 8.342 7.853 0.489 RESID 96 (A): N 119.946 119.946 121.076 -1.130 RESID 96 (A): HA 3.926 3.926 4.225 -0.299 RESID 96 (A): CA 52.140 52.140 54.416 -2.276 RESID 96 (A): CB 15.676 15.676 18.544 -2.868 RESID 96 (A): H 8.162 8.162 8.183 -0.021 RESID 97 (L): N 119.391 119.391 120.658 -1.267 RESID 97 (L): HA 3.985 3.985 3.840 0.145 RESID 97 (L): CA 54.831 54.831 58.112 -3.281 RESID 97 (L): CB 39.438 39.438 42.093 -2.655 RESID 97 (L): H 7.679 7.679 8.057 -0.378 RESID 98 (M): N 118.055 118.055 116.036 2.019 RESID 98 (M): HA 4.128 4.128 4.030 0.098 RESID 98 (M): CA 54.606 54.606 58.196 -3.590 RESID 98 (M): CB 27.902 27.902 31.716 -3.814 RESID 98 (M): H 8.504 8.504 8.178 0.326 RESID 99 (K): N 119.351 119.351 119.272 0.079 RESID 99 (K): HA 3.971 3.971 4.101 -0.130 RESID 99 (K): CA 56.301 56.301 58.866 -2.565 RESID 99 (K): CB 29.692 29.692 31.822 -2.130 RESID 99 (K): H 7.986 7.986 8.415 -0.429 RESID 100 (S): N 114.964 114.964 114.743 0.221 RESID 100 (S): HA 4.268 4.268 4.325 -0.057 RESID 100 (S): CA 57.764 57.764 60.808 -3.044 RESID 100 (S): CB 60.753 60.753 63.129 -2.376 RESID 100 (S): H 7.711 7.711 7.842 -0.131 RESID 101 (L): N 120.679 120.679 118.581 2.098 RESID 101 (L): HA 4.160 4.160 4.562 -0.402 RESID 101 (L): CA 52.893 52.893 54.060 -1.167 RESID 101 (L): CB 39.541 39.541 42.224 -2.683 RESID 101 (L): H 7.405 7.405 7.309 0.096 RESID 102 (Q): N 117.646 117.646 120.394 -2.748 RESID 102 (Q): HA 4.195 4.195 4.309 -0.114 RESID 102 (Q): CA 53.360 53.360 55.947 -2.587 RESID 102 (Q): CB 26.480 26.480 27.199 -0.719 RESID 102 (Q): H 7.588 7.588 7.830 -0.242 RESID 103 (V): N 120.269 120.269 121.208 -0.939 RESID 103 (V): HA 4.015 4.015 4.274 -0.259 RESID 103 (V): CA 59.755 59.755 61.912 -2.157 RESID 103 (V): CB 30.579 30.579 32.310 -1.731 RESID 103 (V): H 7.839 7.839 7.803 0.036 RESID 104 (K): N 125.201 125.201 126.160 -0.959 RESID 104 (K): HA 4.343 4.343 4.457 -0.114 RESID 104 (K): CA 53.348 53.348 55.550 -2.202 RESID 104 (K): CB 30.634 30.634 32.998 -2.364 RESID 104 (K): H 8.364 8.364 8.027 0.337 RESID 105 (S): N 117.664 117.664 116.264 1.400 RESID 105 (S): HA 4.401 4.401 4.505 -0.104 RESID 105 (S): CA 55.611 55.611 59.315 -3.704 RESID 105 (S): CB 61.286 61.286 63.717 -2.430 RESID 105 (S): H 8.354 8.354 8.472 -0.118 N HA C CA CB H RESID 3 (K): -1.353 ----- ----- -3.724 -2.528 -0.159 RESID 4 (L): -0.239 -0.587 ----- -1.210 -4.050 0.302 RESID 5 (E): 0.600 -0.315 ----- -1.655 -1.985 -0.359 RESID 6 (E): -1.511 -0.030 ----- -2.764 -2.503 0.160 RESID 7 (E): 0.768 -0.242 ----- -2.176 -2.034 -0.349 RESID 8 (V): 3.013 -0.069 ----- -2.936 -1.602 0.420 RESID 9 (D): 3.963 0.014 ----- -3.423 -3.267 0.008 RESID 10 (D): 1.659 -0.071 ----- -2.748 -0.528 -0.334 RESID 11 (V): 0.732 0.038 ----- -2.630 -1.875 0.069 RESID 12 (F): 1.324 -0.194 ----- -1.406 -0.566 0.093 RESID 13 (L): 3.411 -0.105 ----- -2.296 -2.009 1.209 RESID 14 (I): 1.344 0.016 ----- -3.871 -3.158 -0.561 RESID 15 (R): -0.153 0.034 ----- -3.371 -1.588 0.248 RESID 16 (A): -0.574 0.279 ----- -3.252 -3.983 0.149 RESID 17 (Q): -2.507 0.373 ----- -3.490 0.933 1.300 RESID 18 (G): 3.063 ----- ----- -2.188 ----- -0.066 RESID 19 (L): -5.062 -0.591 ----- -1.317 -5.474 0.404 RESID 20 (P): ----- 0.046 ----- -2.208 -3.604 ----- RESID 21 (W): 4.644 0.218 ----- -3.488 -3.124 0.087 RESID 22 (S): -6.453 -0.482 ----- -3.916 -0.531 -0.821 RESID 23 (C): -1.717 -0.152 ----- -1.555 -4.334 -0.871 RESID 24 (T): -1.616 0.460 ----- -3.184 -14.713 1.433 RESID 25 (M): -1.060 0.128 ----- -2.872 -2.794 0.152 RESID 26 (E): -1.514 -0.259 ----- -2.916 -1.962 -0.171 RESID 27 (D): 2.550 -0.088 ----- -1.801 -1.636 -1.011 RESID 28 (V): 3.660 -0.595 ----- 1.758 -4.056 0.317 RESID 29 (L): -1.465 -0.240 ----- -3.072 -3.001 -0.178 RESID 30 (N): -1.633 -0.100 ----- -3.304 -2.153 0.284 RESID 31 (F): 2.783 0.047 ----- -1.100 -1.640 0.084 RESID 32 (F): 0.109 0.022 ----- -2.041 -1.720 -0.539 RESID 33 (S): -3.602 -0.124 ----- -2.082 -3.049 -1.051 RESID 34 (D): -0.114 -0.298 ----- -1.781 -3.626 0.075 RESID 35 (C): 1.182 -0.697 ----- -1.332 -3.426 0.360 RESID 36 (R): 1.704 -0.318 ----- -1.984 -3.242 -0.044 RESID 37 (I): 3.280 0.085 ----- -2.927 -2.834 -0.597 RESID 38 (R): 5.411 -0.324 ----- -2.195 -2.657 -0.192 RESID 39 (N): -1.969 -0.195 ----- -2.743 -2.905 -0.101 RESID 40 (G): 0.501 ----- ----- -2.543 ----- 0.011 RESID 41 (E): -0.109 -0.230 ----- -1.849 -2.702 1.037 RESID 42 (N): -5.368 -0.190 ----- -2.272 -2.562 -0.815 RESID 43 (G): 2.146 ----- ----- -2.814 ----- 0.473 RESID 44 (I): -3.290 -0.782 ----- -3.849 -2.488 -0.810 RESID 45 (H): -3.603 -0.167 ----- -5.553 -6.643 -0.923 RESID 46 (F): -1.992 -0.323 ----- 1.235 -3.018 0.628 RESID 47 (L): -2.973 0.052 ----- -2.144 -2.213 -0.588 RESID 48 (L): 0.273 0.323 ----- -2.512 -3.019 0.850 RESID 49 (N): 1.549 0.042 ----- -4.481 -3.792 0.428 RESID 50 (R): -1.002 -0.159 ----- -2.412 -2.717 -0.112 RESID 51 (D): -0.229 -0.321 ----- -2.064 -2.612 -0.257 RESID 52 (G): -1.243 ----- ----- -2.770 ----- -0.313 RESID 53 (K): -1.690 0.194 ----- -4.316 0.495 -0.809 RESID 54 (R): 0.336 -0.050 ----- -2.037 -3.169 0.209 RESID 55 (R): 5.556 -0.451 ----- -1.631 -3.255 0.164 RESID 56 (G): 2.507 ----- ----- -1.353 ----- 0.238 RESID 57 (D): -0.183 0.201 ----- -3.279 -3.068 0.588 RESID 58 (A): 1.211 -0.069 ----- -1.531 -3.638 0.133 RESID 59 (L): 0.804 -0.042 ----- -3.098 -3.476 -0.171 RESID 60 (I): 0.504 -0.029 ----- -0.915 -1.766 -0.085 RESID 61 (E): -1.056 -0.045 ----- -3.028 -0.719 0.102 RESID 62 (M): -4.464 0.805 ----- -4.700 -2.987 -0.045 RESID 63 (E): -2.992 -0.126 ----- -1.467 -2.347 -0.717 RESID 64 (S): -0.072 0.275 ----- -2.362 -0.491 0.206 RESID 65 (E): -1.197 -0.568 ----- -4.255 -3.460 -0.309 RESID 66 (Q): 2.472 -0.158 ----- -2.617 -2.834 -0.579 RESID 67 (D): 0.682 -0.304 ----- -0.927 0.556 -0.520 RESID 68 (V): -2.225 -0.481 ----- -1.718 -2.916 0.013 RESID 69 (Q): -1.646 -0.353 ----- -1.845 -2.753 -0.609 RESID 70 (K): -0.889 -0.174 ----- -2.843 -2.211 0.217 RESID 71 (A): 2.472 -0.306 ----- -2.061 -3.141 0.454 RESID 72 (L): -2.973 -0.267 ----- -3.060 -2.808 -0.496 RESID 73 (E): -0.977 0.025 ----- -3.470 -2.286 -0.515 RESID 74 (K): 0.685 -0.313 ----- -3.287 -3.207 -0.028 RESID 75 (H): -2.708 0.004 ----- -3.570 -0.730 -0.712 RESID 76 (R): 5.028 0.047 ----- 0.613 3.301 0.712 RESID 77 (M): -0.904 -0.356 ----- -1.895 -3.887 0.023 RESID 78 (Y): 0.983 -0.603 ----- -0.107 -4.567 0.054 RESID 79 (M): 3.277 -0.278 ----- -2.172 -4.944 0.017 RESID 80 (G): 1.784 ----- ----- -2.583 ----- 0.114 RESID 81 (Q): 0.853 -0.270 ----- -1.673 -3.430 0.690 RESID 82 (R): -0.326 0.006 ----- -2.826 -4.603 -0.344 RESID 84 (V): 6.023 -0.271 ----- -2.034 -2.229 -0.368 RESID 86 (V): -7.011 0.200 ----- -3.054 1.247 ----- RESID 87 (Y): -10.279 -0.062 ----- -3.982 -1.910 0.142 RESID 88 (E): -1.814 0.018 ----- -2.510 -2.260 0.398 RESID 89 (I): 5.077 -0.141 ----- -3.761 -4.170 -0.111 RESID 90 (N): 4.198 -0.367 ----- -0.902 -3.661 0.457 RESID 91 (N): 1.496 -0.058 ----- -1.877 -1.927 0.035 RESID 92 (E): -1.029 0.038 ----- -3.313 -2.004 0.173 RESID 93 (D): 1.678 -0.225 ----- -2.013 -3.130 0.197 RESID 94 (V): -0.903 -0.364 ----- -2.767 -2.493 -0.278 RESID 95 (D): -0.486 -0.087 ----- -2.375 -1.567 0.489 RESID 96 (A): -1.130 -0.299 ----- -2.276 -2.868 -0.021 RESID 97 (L): -1.267 0.145 ----- -3.281 -2.655 -0.378 RESID 98 (M): 2.019 0.098 ----- -3.590 -3.814 0.326 RESID 99 (K): 0.079 -0.130 ----- -2.565 -2.130 -0.429 RESID 100 (S): 0.221 -0.057 ----- -3.044 -2.376 -0.131 RESID 101 (L): 2.098 -0.402 ----- -1.167 -2.683 0.096 RESID 102 (Q): -2.748 -0.114 ----- -2.587 -0.719 -0.242 RESID 103 (V): -0.939 -0.259 ----- -2.157 -1.731 0.036 RESID 104 (K): -0.959 -0.114 ----- -2.202 -2.364 0.337 RESID 105 (S): 1.400 -0.104 ----- -3.704 -2.430 -0.118 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 101 Average Difference: -0.014 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 95 Average Difference: 0.129 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.699 ppm Count: 102 Average Difference: 2.455 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 3.241 ppm Count: 96 Average Difference: 2.651 +/- 1.875 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 100 Average Difference: 0.021 +/- 0.484 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.688 3.179 RESID 2 (S): HA 4.707 4.707 4.633 0.074 RESID 2 (S): CA 55.678 55.678 58.117 -2.439 RESID 2 (S): CB 61.009 61.009 65.262 -4.253 RESID 2 (S): H 8.195 8.195 8.267 -0.072 RESID 3 (K): N 123.188 123.188 122.145 1.043 RESID 3 (K): CA 53.708 53.708 56.211 -2.502 RESID 3 (K): CB 30.374 30.374 33.557 -3.183 RESID 3 (K): H 8.427 8.427 8.639 -0.212 RESID 4 (L): N 123.342 123.342 121.166 2.176 RESID 4 (L): HA 4.204 4.204 4.317 -0.114 RESID 4 (L): CA 52.990 52.990 55.455 -2.465 RESID 4 (L): CB 39.667 39.667 42.285 -2.618 RESID 4 (L): H 8.311 8.311 7.729 0.582 RESID 5 (E): N 120.431 120.431 119.962 0.469 RESID 5 (E): HA 4.157 4.157 4.429 -0.272 RESID 5 (E): CA 54.230 54.230 56.357 -2.127 RESID 5 (E): CB 27.847 27.847 30.253 -2.406 RESID 5 (E): H 8.321 8.321 8.876 -0.555 RESID 6 (E): N 120.027 120.027 119.277 0.750 RESID 6 (E): HA 4.191 4.191 4.497 -0.306 RESID 6 (E): CA 53.842 53.842 56.094 -2.252 RESID 6 (E): CB 27.723 27.723 32.379 -4.656 RESID 6 (E): H 8.177 8.177 7.733 0.444 RESID 7 (E): N 121.663 121.663 120.758 0.905 RESID 7 (E): HA 4.191 4.191 4.405 -0.214 RESID 7 (E): CA 53.679 53.679 56.264 -2.586 RESID 7 (E): CB 27.548 27.548 30.048 -2.500 RESID 7 (E): H 8.228 8.228 8.734 -0.506 RESID 8 (V): N 120.733 120.733 119.554 1.179 RESID 8 (V): HA 4.086 4.086 3.889 0.197 RESID 8 (V): CA 59.139 59.139 62.860 -3.721 RESID 8 (V): CB 30.700 30.700 32.397 -1.697 RESID 8 (V): H 8.102 8.102 7.737 0.365 RESID 9 (D): N 124.190 124.190 121.198 2.992 RESID 9 (D): HA 4.557 4.557 4.885 -0.328 RESID 9 (D): CA 51.180 51.180 54.076 -2.896 RESID 9 (D): CB 38.781 38.781 41.456 -2.675 RESID 9 (D): H 8.313 8.313 8.409 -0.096 RESID 10 (D): N 120.966 120.966 119.961 1.005 RESID 10 (D): HA 4.379 4.379 4.943 -0.564 RESID 10 (D): CA 51.555 51.555 53.770 -2.215 RESID 10 (D): CB 39.138 39.138 41.596 -2.458 RESID 10 (D): H 8.106 8.106 8.133 -0.027 RESID 11 (V): N 119.321 119.321 120.375 -1.054 RESID 11 (V): HA 3.919 3.919 3.930 -0.011 RESID 11 (V): CA 58.721 58.721 61.113 -2.392 RESID 11 (V): CB 31.300 31.300 32.572 -1.272 RESID 11 (V): H 7.528 7.528 7.567 -0.039 RESID 12 (F): N 125.723 125.723 123.801 1.922 RESID 12 (F): HA 4.586 4.586 4.906 -0.320 RESID 12 (F): CA 53.764 53.764 56.014 -2.251 RESID 12 (F): CB 37.698 37.698 38.806 -1.108 RESID 12 (F): H 8.573 8.573 7.571 1.002 RESID 13 (L): N 123.923 123.923 122.055 1.868 RESID 13 (L): HA 5.232 5.232 4.857 0.375 RESID 13 (L): CA 51.361 51.361 53.529 -2.168 RESID 13 (L): CB 44.651 44.651 46.917 -2.266 RESID 13 (L): H 8.794 8.794 8.037 0.757 RESID 14 (I): N 114.563 114.563 114.279 0.284 RESID 14 (I): HA 4.891 4.891 5.115 -0.224 RESID 14 (I): CA 55.381 55.381 59.239 -3.858 RESID 14 (I): CB 39.318 39.318 42.746 -3.428 RESID 14 (I): H 8.316 8.316 8.150 0.166 RESID 15 (R): N 122.555 122.555 122.573 -0.018 RESID 15 (R): HA 5.334 5.334 5.533 -0.199 RESID 15 (R): CA 51.293 51.293 54.092 -2.799 RESID 15 (R): CB 31.850 31.850 33.789 -1.939 RESID 15 (R): H 9.231 9.231 8.999 0.232 RESID 16 (A): N 127.755 127.755 129.307 -1.552 RESID 16 (A): HA 5.696 5.696 5.449 0.247 RESID 16 (A): CA 46.775 46.775 50.035 -3.260 RESID 16 (A): CB 18.337 18.337 22.171 -3.834 RESID 16 (A): H 9.005 9.005 8.982 0.024 RESID 17 (Q): N 121.076 121.076 118.360 2.716 RESID 17 (Q): HA 5.135 5.135 5.206 -0.071 RESID 17 (Q): CA 51.832 51.832 54.351 -2.519 RESID 17 (Q): CB 30.738 30.738 33.222 -2.484 RESID 17 (Q): H 9.557 9.557 8.246 1.311 RESID 18 (G): N 110.950 110.950 106.408 4.542 RESID 18 (G): CA 42.822 42.822 44.977 -2.155 RESID 18 (G): H 8.294 8.294 9.033 -0.739 RESID 19 (L): N 118.809 118.809 123.436 -4.627 RESID 19 (L): HA 4.032 4.032 4.203 -0.171 RESID 19 (L): CA 50.705 50.705 54.493 -3.788 RESID 19 (L): CB 37.568 37.568 40.747 -3.179 RESID 19 (L): H 8.292 8.292 7.734 0.558 RESID 20 (P): HA 4.292 4.292 4.389 -0.097 RESID 20 (P): CA 60.101 60.101 62.367 -2.266 RESID 20 (P): CB 29.199 29.199 32.649 -3.450 RESID 21 (W): N 124.383 124.383 121.465 2.918 RESID 21 (W): HA 4.690 4.690 4.368 0.322 RESID 21 (W): CA 56.237 56.237 60.267 -4.030 RESID 21 (W): CB 25.965 25.965 29.322 -3.357 RESID 21 (W): H 8.527 8.527 8.523 0.004 RESID 22 (S): N 109.532 109.532 114.769 -5.237 RESID 22 (S): HA 4.099 4.099 4.375 -0.276 RESID 22 (S): CA 54.162 54.162 58.820 -4.658 RESID 22 (S): CB 60.334 60.334 61.435 -1.101 RESID 22 (S): H 7.436 7.436 8.332 -0.896 RESID 23 (C): N 119.744 119.744 120.772 -1.028 RESID 23 (C): HA 4.466 4.466 4.339 0.127 RESID 23 (C): CA 55.975 55.975 60.468 -4.494 RESID 23 (C): CB 25.489 25.489 27.187 -1.698 RESID 23 (C): H 7.221 7.221 7.458 -0.237 RESID 24 (T): N 115.371 115.371 121.535 -6.164 RESID 24 (T): HA 4.697 4.697 4.364 0.333 RESID 24 (T): CA 57.172 57.172 61.053 -3.881 RESID 24 (T): CB 56.222 56.222 70.770 -14.548 RESID 24 (T): H 9.082 9.082 7.672 1.410 RESID 25 (M): N 118.539 118.539 122.092 -3.553 RESID 25 (M): HA 4.161 4.161 4.099 0.062 RESID 25 (M): CA 57.241 57.241 58.880 -1.639 RESID 25 (M): CB 29.452 29.452 32.378 -2.926 RESID 25 (M): H 8.794 8.794 8.697 0.097 RESID 26 (E): N 118.967 118.967 119.208 -0.241 RESID 26 (E): HA 3.802 3.802 3.959 -0.157 RESID 26 (E): CA 57.247 57.247 59.723 -2.476 RESID 26 (E): CB 26.663 26.663 28.595 -1.932 RESID 26 (E): H 8.462 8.462 8.658 -0.196 RESID 27 (D): N 118.711 118.711 118.124 0.587 RESID 27 (D): HA 4.299 4.299 4.434 -0.135 RESID 27 (D): CA 55.071 55.071 56.398 -1.327 RESID 27 (D): CB 38.656 38.656 40.721 -2.065 RESID 27 (D): H 7.812 7.812 7.781 0.031 RESID 28 (V): N 120.825 120.825 117.549 3.276 RESID 28 (V): HA 3.444 3.444 3.701 -0.257 RESID 28 (V): CA 64.841 64.841 64.903 -0.062 RESID 28 (V): CB 29.052 29.052 32.308 -3.256 RESID 28 (V): H 7.528 7.528 7.678 -0.150 RESID 29 (L): N 120.586 120.586 120.754 -0.168 RESID 29 (L): HA 3.778 3.778 3.988 -0.210 RESID 29 (L): CA 55.982 55.982 58.253 -2.271 RESID 29 (L): CB 38.954 38.954 41.638 -2.684 RESID 29 (L): H 8.399 8.399 8.004 0.395 RESID 30 (N): N 114.059 114.059 116.725 -2.666 RESID 30 (N): HA 4.398 4.398 4.461 -0.063 RESID 30 (N): CA 52.480 52.480 55.893 -3.413 RESID 30 (N): CB 36.132 36.132 38.199 -2.067 RESID 30 (N): H 8.156 8.156 7.966 0.190 RESID 31 (F): N 123.816 123.816 119.870 3.946 RESID 31 (F): HA 4.127 4.127 4.110 0.017 RESID 31 (F): CA 58.819 58.819 60.198 -1.379 RESID 31 (F): CB 37.176 37.176 39.068 -1.892 RESID 31 (F): H 8.033 8.033 7.832 0.201 RESID 32 (F): N 115.681 115.681 112.926 2.755 RESID 32 (F): HA 4.653 4.653 4.704 -0.051 RESID 32 (F): CA 54.039 54.039 54.823 -0.784 RESID 32 (F): CB 35.047 35.047 37.802 -2.755 RESID 32 (F): H 7.622 7.622 7.728 -0.106 RESID 33 (S): N 113.797 113.797 117.211 -3.414 RESID 33 (S): HA 4.111 4.111 4.267 -0.156 RESID 33 (S): CA 59.041 59.041 60.821 -1.780 RESID 33 (S): CB 60.339 60.339 63.210 -2.871 RESID 33 (S): H 6.834 6.834 7.712 -0.878 RESID 34 (D): N 119.155 119.155 120.569 -1.414 RESID 34 (D): HA 4.581 4.581 4.769 -0.188 RESID 34 (D): CA 51.606 51.606 53.604 -1.998 RESID 34 (D): CB 37.727 37.727 41.026 -3.299 RESID 34 (D): H 8.717 8.717 8.574 0.143 RESID 35 (C): N 117.269 117.269 115.907 1.362 RESID 35 (C): HA 4.508 4.508 4.700 -0.192 RESID 35 (C): CA 54.961 54.961 57.125 -2.164 RESID 35 (C): CB 27.986 27.986 31.213 -3.227 RESID 35 (C): H 8.009 8.009 7.852 0.157 RESID 36 (R): N 123.980 123.980 122.060 1.920 RESID 36 (R): HA 4.289 4.289 4.638 -0.349 RESID 36 (R): CA 52.728 52.728 54.731 -2.003 RESID 36 (R): CB 26.279 26.279 30.937 -4.658 RESID 36 (R): H 8.666 8.666 8.602 0.064 RESID 37 (I): N 128.014 128.014 126.005 2.009 RESID 37 (I): HA 4.211 4.211 4.132 0.079 RESID 37 (I): CA 58.579 58.579 61.144 -2.565 RESID 37 (I): CB 36.026 36.026 38.986 -2.960 RESID 37 (I): H 8.084 8.084 8.852 -0.768 RESID 38 (R): N 133.264 133.264 127.101 6.163 RESID 38 (R): HA 3.845 3.845 4.312 -0.467 RESID 38 (R): CA 54.767 54.767 57.298 -2.531 RESID 38 (R): CB 27.829 27.829 31.113 -3.284 RESID 38 (R): H 8.662 8.662 8.812 -0.150 RESID 39 (N): N 117.723 117.723 120.588 -2.865 RESID 39 (N): HA 4.182 4.182 4.304 -0.122 RESID 39 (N): CA 51.702 51.702 54.318 -2.616 RESID 39 (N): CB 34.846 34.846 37.429 -2.583 RESID 39 (N): H 8.992 8.992 9.167 -0.175 RESID 40 (G): N 108.314 108.314 108.369 -0.055 RESID 40 (G): CA 44.283 44.283 46.761 -2.478 RESID 40 (G): H 7.949 7.949 7.998 -0.049 RESID 41 (E): N 124.398 124.398 124.337 0.061 RESID 41 (E): HA 3.812 3.812 4.135 -0.323 RESID 41 (E): CA 56.741 56.741 58.076 -1.335 RESID 41 (E): CB 26.718 26.718 29.527 -2.809 RESID 41 (E): H 9.235 9.235 8.331 0.904 RESID 42 (N): N 113.155 113.155 119.110 -5.955 RESID 42 (N): HA 4.507 4.507 4.552 -0.045 RESID 42 (N): CA 51.901 51.901 55.600 -3.699 RESID 42 (N): CB 36.065 36.065 38.750 -2.685 RESID 42 (N): H 7.523 7.523 8.258 -0.735 RESID 43 (G): N 109.898 109.898 107.158 2.740 RESID 43 (G): CA 42.561 42.561 45.406 -2.845 RESID 43 (G): H 8.131 8.131 7.540 0.591 RESID 44 (I): N 119.116 119.116 122.793 -3.677 RESID 44 (I): HA 3.777 3.777 4.270 -0.493 RESID 44 (I): CA 58.280 58.280 62.328 -4.048 RESID 44 (I): CB 36.145 36.145 37.143 -0.998 RESID 44 (I): H 6.715 6.715 7.534 -0.819 RESID 45 (H): N 124.064 124.064 128.616 -4.552 RESID 45 (H): HA 4.883 4.883 4.659 0.224 RESID 45 (H): CA 49.681 49.681 56.032 -6.351 RESID 45 (H): CB 25.934 25.934 31.738 -5.804 RESID 45 (H): H 8.493 8.493 9.458 -0.965 RESID 46 (F): N 123.886 123.886 119.393 4.493 RESID 46 (F): HA 4.563 4.563 5.008 -0.445 RESID 46 (F): CA 57.122 57.122 56.390 0.732 RESID 46 (F): CB 36.299 36.299 39.798 -3.499 RESID 46 (F): H 9.014 9.014 8.122 0.892 RESID 47 (L): N 124.343 124.343 127.788 -3.445 RESID 47 (L): HA 4.504 4.504 4.488 0.016 RESID 47 (L): CA 51.885 51.885 54.177 -2.292 RESID 47 (L): CB 38.896 38.896 40.042 -1.146 RESID 47 (L): H 8.066 8.066 8.870 -0.804 RESID 48 (L): N 122.809 122.809 120.601 2.208 RESID 48 (L): HA 4.825 4.825 4.790 0.035 RESID 48 (L): CA 50.930 50.930 51.946 -1.016 RESID 48 (L): CB 41.655 41.655 43.770 -2.115 RESID 48 (L): H 8.754 8.754 7.670 1.084 RESID 49 (N): N 119.420 119.420 119.183 0.237 RESID 49 (N): HA 4.791 4.791 4.835 -0.044 RESID 49 (N): CA 48.595 48.595 52.719 -4.124 RESID 49 (N): CB 36.735 36.735 40.330 -3.595 RESID 49 (N): H 8.757 8.757 8.915 -0.158 RESID 50 (R): N 119.367 119.367 116.444 2.923 RESID 50 (R): HA 4.026 4.026 4.139 -0.113 RESID 50 (R): CA 55.918 55.918 57.606 -1.688 RESID 50 (R): CB 27.194 27.194 28.306 -1.112 RESID 50 (R): H 8.618 8.618 8.810 -0.192 RESID 51 (D): N 116.650 116.650 118.676 -2.026 RESID 51 (D): HA 4.585 4.585 4.710 -0.125 RESID 51 (D): CA 51.280 51.280 53.615 -2.335 RESID 51 (D): CB 38.544 38.544 43.130 -4.586 RESID 51 (D): H 7.577 7.577 7.832 -0.255 RESID 52 (G): N 107.719 107.719 108.762 -1.043 RESID 52 (G): CA 43.341 43.341 46.221 -2.880 RESID 52 (G): H 8.171 8.171 8.209 -0.038 RESID 53 (K): N 119.174 119.174 119.057 0.117 RESID 53 (K): HA 4.419 4.419 4.769 -0.350 RESID 53 (K): CA 51.788 51.788 53.407 -1.619 RESID 53 (K): CB 30.976 30.976 34.227 -3.251 RESID 53 (K): H 7.750 7.750 7.100 0.650 RESID 54 (R): N 121.126 121.126 118.555 2.571 RESID 54 (R): HA 4.169 4.169 3.969 0.200 RESID 54 (R): CA 54.949 54.949 58.282 -3.333 RESID 54 (R): CB 28.054 28.054 29.245 -1.191 RESID 54 (R): H 8.570 8.570 8.834 -0.264 RESID 55 (R): N 121.856 121.856 115.537 6.319 RESID 55 (R): HA 4.041 4.041 4.532 -0.491 RESID 55 (R): CA 53.172 53.172 55.672 -2.500 RESID 55 (R): CB 29.692 29.692 33.335 -3.643 RESID 55 (R): H 8.352 8.352 7.859 0.493 RESID 56 (G): N 108.554 108.554 106.173 2.381 RESID 56 (G): CA 43.461 43.461 45.549 -2.088 RESID 56 (G): H 8.683 8.683 8.591 0.092 RESID 57 (D): N 117.136 117.136 117.632 -0.496 RESID 57 (D): HA 5.757 5.757 5.454 0.303 RESID 57 (D): CA 49.244 49.244 52.608 -3.364 RESID 57 (D): CB 41.265 41.265 44.303 -3.038 RESID 57 (D): H 8.018 8.018 7.499 0.519 RESID 58 (A): N 122.425 122.425 122.002 0.423 RESID 58 (A): HA 5.105 5.105 5.172 -0.067 RESID 58 (A): CA 48.358 48.358 50.008 -1.649 RESID 58 (A): CB 19.444 19.444 23.199 -3.755 RESID 58 (A): H 9.137 9.137 8.852 0.285 RESID 59 (L): N 121.454 121.454 122.418 -0.964 RESID 59 (L): HA 5.247 5.247 5.304 -0.057 RESID 59 (L): CA 50.358 50.358 53.404 -3.046 RESID 59 (L): CB 42.166 42.166 44.890 -2.724 RESID 59 (L): H 8.604 8.604 8.670 -0.066 RESID 60 (I): N 123.974 123.974 125.835 -1.861 RESID 60 (I): HA 4.838 4.838 4.821 0.017 RESID 60 (I): CA 57.384 57.384 58.079 -0.695 RESID 60 (I): CB 38.147 38.147 37.997 0.150 RESID 60 (I): H 9.081 9.081 9.033 0.048 RESID 61 (E): N 126.177 126.177 129.147 -2.970 RESID 61 (E): HA 4.545 4.545 4.398 0.147 RESID 61 (E): CA 52.464 52.464 55.662 -3.198 RESID 61 (E): CB 29.517 29.517 29.172 0.345 RESID 61 (E): H 8.832 8.832 8.826 0.006 RESID 62 (M): N 121.191 121.191 125.612 -4.421 RESID 62 (M): HA 5.131 5.131 4.325 0.806 RESID 62 (M): CA 49.938 49.938 55.824 -5.886 RESID 62 (M): CB 30.874 30.874 33.448 -2.574 RESID 62 (M): H 8.854 8.854 8.024 0.830 RESID 63 (E): N 117.598 117.598 123.431 -5.833 RESID 63 (E): HA 4.071 4.071 4.407 -0.336 RESID 63 (E): CA 57.155 57.155 58.201 -1.046 RESID 63 (E): CB 28.080 28.080 30.636 -2.556 RESID 63 (E): H 8.092 8.092 8.520 -0.428 RESID 64 (S): N 109.627 109.627 114.418 -4.791 RESID 64 (S): HA 4.113 4.113 4.417 -0.304 RESID 64 (S): CA 54.607 54.607 56.572 -1.965 RESID 64 (S): CB 65.273 65.273 64.705 0.568 RESID 64 (S): H 7.710 7.710 8.555 -0.845 RESID 65 (E): N 121.394 121.394 121.542 -0.148 RESID 65 (E): HA 3.485 3.485 3.833 -0.348 RESID 65 (E): CA 56.100 56.100 59.564 -3.464 RESID 65 (E): CB 26.282 26.282 29.145 -2.863 RESID 65 (E): H 8.364 8.364 8.329 0.035 RESID 66 (Q): N 118.987 118.987 118.269 0.718 RESID 66 (Q): HA 3.902 3.902 3.988 -0.086 RESID 66 (Q): CA 56.438 56.438 59.014 -2.576 RESID 66 (Q): CB 25.394 25.394 27.985 -2.591 RESID 66 (Q): H 7.979 7.979 8.554 -0.575 RESID 67 (D): N 118.539 118.539 118.374 0.165 RESID 67 (D): HA 4.334 4.334 4.418 -0.084 RESID 67 (D): CA 55.727 55.727 56.807 -1.080 RESID 67 (D): CB 41.607 41.607 40.477 1.130 RESID 67 (D): H 7.325 7.325 7.691 -0.366 RESID 68 (V): N 119.502 119.502 120.605 -1.103 RESID 68 (V): HA 3.175 3.175 3.540 -0.365 RESID 68 (V): CA 64.830 64.830 65.983 -1.153 RESID 68 (V): CB 28.834 28.834 31.703 -2.869 RESID 68 (V): H 7.165 7.165 7.038 0.127 RESID 69 (Q): N 115.899 115.899 117.756 -1.857 RESID 69 (Q): HA 3.734 3.734 4.000 -0.266 RESID 69 (Q): CA 56.404 56.404 57.965 -1.560 RESID 69 (Q): CB 25.212 25.212 27.876 -2.664 RESID 69 (Q): H 7.718 7.718 7.745 -0.028 RESID 70 (K): N 118.403 118.403 119.009 -0.606 RESID 70 (K): HA 3.928 3.928 4.068 -0.140 RESID 70 (K): CA 55.937 55.937 58.397 -2.460 RESID 70 (K): CB 29.946 29.946 31.537 -1.591 RESID 70 (K): H 7.767 7.767 7.564 0.203 RESID 71 (A): N 124.650 124.650 123.021 1.629 RESID 71 (A): HA 4.027 4.027 4.105 -0.078 RESID 71 (A): CA 52.743 52.743 54.560 -1.817 RESID 71 (A): CB 16.114 16.114 17.753 -1.639 RESID 71 (A): H 8.160 8.160 7.448 0.712 RESID 72 (L): N 116.557 116.557 116.781 -0.224 RESID 72 (L): HA 3.794 3.794 3.997 -0.203 RESID 72 (L): CA 54.664 54.664 56.820 -2.156 RESID 72 (L): CB 38.833 38.833 41.192 -2.359 RESID 72 (L): H 8.055 8.055 7.914 0.141 RESID 73 (E): N 117.807 117.807 119.911 -2.104 RESID 73 (E): HA 4.090 4.090 4.038 0.052 RESID 73 (E): CA 55.462 55.462 59.142 -3.680 RESID 73 (E): CB 26.806 26.806 29.089 -2.283 RESID 73 (E): H 7.369 7.369 7.767 -0.398 RESID 74 (K): N 116.715 116.715 117.223 -0.508 RESID 74 (K): HA 4.192 4.192 4.246 -0.054 RESID 74 (K): CA 51.741 51.741 56.621 -4.880 RESID 74 (K): CB 28.464 28.464 31.436 -2.972 RESID 74 (K): H 7.805 7.805 7.730 0.075 RESID 75 (H): N 117.177 117.177 116.627 0.550 RESID 75 (H): HA 4.328 4.328 4.526 -0.198 RESID 75 (H): CA 55.811 55.811 58.511 -2.700 RESID 75 (H): CB 29.583 29.583 29.263 0.320 RESID 75 (H): H 7.184 7.184 8.226 -1.042 RESID 76 (R): N 121.753 121.753 117.861 3.892 RESID 76 (R): HA 4.306 4.306 4.470 -0.164 RESID 76 (R): CA 55.719 55.719 55.232 0.487 RESID 76 (R): CB 33.288 33.288 30.404 2.884 RESID 76 (R): H 9.042 9.042 8.023 1.019 RESID 77 (M): N 117.206 117.206 119.562 -2.356 RESID 77 (M): HA 4.598 4.598 4.825 -0.227 RESID 77 (M): CA 52.590 52.590 55.375 -2.785 RESID 77 (M): CB 31.234 31.234 33.668 -2.434 RESID 77 (M): H 7.835 7.835 8.136 -0.301 RESID 78 (Y): N 117.960 117.960 115.917 2.043 RESID 78 (Y): HA 4.602 4.602 4.868 -0.266 RESID 78 (Y): CA 56.028 56.028 56.025 0.003 RESID 78 (Y): CB 37.334 37.334 40.290 -2.956 RESID 78 (Y): H 8.359 8.359 8.221 0.138 RESID 79 (M): N 124.673 124.673 120.239 4.434 RESID 79 (M): HA 4.325 4.325 4.551 -0.227 RESID 79 (M): CA 52.338 52.338 54.756 -2.418 RESID 79 (M): CB 31.907 31.907 35.264 -3.357 RESID 79 (M): H 8.642 8.642 8.493 0.149 RESID 80 (G): N 115.191 115.191 107.437 7.754 RESID 80 (G): CA 44.426 44.426 47.052 -2.626 RESID 80 (G): H 8.709 8.709 8.619 0.090 RESID 81 (Q): N 121.981 121.981 114.246 7.735 RESID 81 (Q): HA 4.147 4.147 4.404 -0.257 RESID 81 (Q): CA 53.557 53.557 55.295 -1.738 RESID 81 (Q): CB 26.736 26.736 29.940 -3.204 RESID 81 (Q): H 8.598 8.598 7.753 0.845 RESID 82 (R): N 118.652 118.652 119.960 -1.308 RESID 82 (R): HA 4.500 4.500 4.755 -0.255 RESID 82 (R): CA 51.593 51.593 55.524 -3.931 RESID 82 (R): CB 29.507 29.507 33.329 -3.822 RESID 82 (R): H 7.660 7.660 7.166 0.494 RESID 84 (V): N 125.216 125.216 118.993 6.223 RESID 84 (V): HA 4.318 4.318 4.415 -0.097 RESID 84 (V): CA 58.647 58.647 60.355 -1.708 RESID 84 (V): CB 31.015 31.015 35.755 -4.740 RESID 84 (V): H 8.222 8.222 8.503 -0.281 RESID 86 (V): N 120.000 120.000 121.926 -1.926 RESID 86 (V): HA 4.807 4.807 5.196 -0.389 RESID 86 (V): CA 58.928 58.928 60.269 -1.341 RESID 86 (V): CB 33.201 33.201 35.304 -2.103 RESID 87 (Y): N 120.377 120.377 126.672 -6.295 RESID 87 (Y): HA 4.624 4.624 4.919 -0.295 RESID 87 (Y): CA 53.444 53.444 56.903 -3.459 RESID 87 (Y): CB 40.105 40.105 43.479 -3.374 RESID 87 (Y): H 8.731 8.731 9.112 -0.381 RESID 88 (E): N 122.304 122.304 123.615 -1.311 RESID 88 (E): HA 4.350 4.350 4.695 -0.345 RESID 88 (E): CA 53.640 53.640 56.130 -2.490 RESID 88 (E): CB 28.430 28.430 30.681 -2.251 RESID 88 (E): H 8.873 8.873 8.882 -0.009 RESID 89 (I): N 125.082 125.082 124.313 0.769 RESID 89 (I): HA 4.258 4.258 4.245 0.013 RESID 89 (I): CA 55.831 55.831 60.242 -4.411 RESID 89 (I): CB 34.985 34.985 38.089 -3.104 RESID 89 (I): H 7.983 7.983 8.185 -0.202 RESID 90 (N): N 126.142 126.142 121.302 4.840 RESID 90 (N): HA 4.591 4.591 4.916 -0.325 RESID 90 (N): CA 50.615 50.615 52.376 -1.760 RESID 90 (N): CB 36.638 36.638 41.412 -4.774 RESID 90 (N): H 8.890 8.890 8.597 0.293 RESID 91 (N): N 121.333 121.333 121.561 -0.228 RESID 91 (N): HA 4.296 4.296 4.300 -0.004 RESID 91 (N): CA 53.950 53.950 55.725 -1.775 RESID 91 (N): CB 36.305 36.305 38.311 -2.006 RESID 91 (N): H 8.867 8.867 8.861 0.006 RESID 92 (E): N 117.848 117.848 116.537 1.311 RESID 92 (E): HA 4.092 4.092 4.136 -0.044 RESID 92 (E): CA 55.551 55.551 58.037 -2.486 RESID 92 (E): CB 26.767 26.767 29.110 -2.343 RESID 92 (E): H 8.869 8.869 8.484 0.385 RESID 93 (D): N 118.819 118.819 119.324 -0.505 RESID 93 (D): HA 4.652 4.652 4.829 -0.177 RESID 93 (D): CA 52.137 52.137 53.727 -1.590 RESID 93 (D): CB 39.522 39.522 41.869 -2.347 RESID 93 (D): H 7.965 7.965 8.039 -0.074 RESID 94 (V): N 120.480 120.480 119.793 0.687 RESID 94 (V): HA 3.274 3.274 4.108 -0.834 RESID 94 (V): CA 64.179 64.179 63.601 0.578 RESID 94 (V): CB 29.477 29.477 33.677 -4.200 RESID 94 (V): H 7.406 7.406 7.640 -0.234 RESID 95 (D): N 119.806 119.806 121.491 -1.685 RESID 95 (D): HA 4.155 4.155 4.202 -0.047 RESID 95 (D): CA 55.216 55.216 58.139 -2.924 RESID 95 (D): CB 38.627 38.627 40.803 -2.176 RESID 95 (D): H 8.342 8.342 8.143 0.199 RESID 96 (A): N 119.946 119.946 121.661 -1.715 RESID 96 (A): HA 3.926 3.926 4.111 -0.185 RESID 96 (A): CA 52.140 52.140 54.867 -2.727 RESID 96 (A): CB 15.676 15.676 18.119 -2.443 RESID 96 (A): H 8.162 8.162 8.436 -0.274 RESID 97 (L): N 119.391 119.391 119.290 0.101 RESID 97 (L): HA 3.985 3.985 3.954 0.031 RESID 97 (L): CA 54.831 54.831 57.457 -2.626 RESID 97 (L): CB 39.438 39.438 42.010 -2.572 RESID 97 (L): H 7.679 7.679 7.680 -0.001 RESID 98 (M): N 118.055 118.055 115.776 2.279 RESID 98 (M): HA 4.128 4.128 3.983 0.145 RESID 98 (M): CA 54.606 54.606 58.217 -3.611 RESID 98 (M): CB 27.902 27.902 31.971 -4.069 RESID 98 (M): H 8.504 8.504 8.402 0.102 RESID 99 (K): N 119.351 119.351 116.163 3.188 RESID 99 (K): HA 3.971 3.971 4.212 -0.241 RESID 99 (K): CA 56.301 56.301 57.450 -1.149 RESID 99 (K): CB 29.692 29.692 32.322 -2.630 RESID 99 (K): H 7.986 7.986 7.527 0.459 RESID 100 (S): N 114.964 114.964 114.165 0.799 RESID 100 (S): HA 4.268 4.268 4.370 -0.102 RESID 100 (S): CA 57.764 57.764 60.810 -3.046 RESID 100 (S): CB 60.753 60.753 63.906 -3.153 RESID 100 (S): H 7.711 7.711 7.778 -0.067 RESID 101 (L): N 120.679 120.679 119.115 1.564 RESID 101 (L): HA 4.160 4.160 4.533 -0.373 RESID 101 (L): CA 52.893 52.893 54.417 -1.524 RESID 101 (L): CB 39.541 39.541 41.700 -2.159 RESID 101 (L): H 7.405 7.405 7.645 -0.240 RESID 102 (Q): N 117.646 117.646 119.655 -2.009 RESID 102 (Q): HA 4.195 4.195 4.251 -0.056 RESID 102 (Q): CA 53.360 53.360 56.075 -2.715 RESID 102 (Q): CB 26.480 26.480 26.408 0.072 RESID 102 (Q): H 7.588 7.588 8.363 -0.775 RESID 103 (V): N 120.269 120.269 119.087 1.182 RESID 103 (V): HA 4.015 4.015 4.290 -0.275 RESID 103 (V): CA 59.755 59.755 62.380 -2.625 RESID 103 (V): CB 30.579 30.579 31.561 -0.983 RESID 103 (V): H 7.839 7.839 7.690 0.149 RESID 104 (K): N 125.201 125.201 125.939 -0.738 RESID 104 (K): HA 4.343 4.343 4.537 -0.194 RESID 104 (K): CA 53.348 53.348 56.156 -2.808 RESID 104 (K): CB 30.634 30.634 34.201 -3.567 RESID 104 (K): H 8.364 8.364 8.285 0.079 RESID 105 (S): N 117.664 117.664 120.369 -2.705 RESID 105 (S): HA 4.401 4.401 4.588 -0.187 RESID 105 (S): CA 55.611 55.611 58.442 -2.831 RESID 105 (S): CB 61.286 61.286 63.900 -2.614 RESID 105 (S): H 8.354 8.354 8.679 -0.325 N HA C CA CB H RESID 3 (K): 1.043 ----- ----- -2.502 -3.183 -0.212 RESID 4 (L): 2.176 -0.114 ----- -2.465 -2.618 0.582 RESID 5 (E): 0.469 -0.272 ----- -2.127 -2.406 -0.555 RESID 6 (E): 0.750 -0.306 ----- -2.252 -4.656 0.444 RESID 7 (E): 0.905 -0.214 ----- -2.586 -2.500 -0.506 RESID 8 (V): 1.179 0.197 ----- -3.721 -1.697 0.365 RESID 9 (D): 2.992 -0.328 ----- -2.896 -2.675 -0.096 RESID 10 (D): 1.005 -0.564 ----- -2.215 -2.458 -0.027 RESID 11 (V): -1.054 -0.011 ----- -2.392 -1.272 -0.039 RESID 12 (F): 1.922 -0.320 ----- -2.251 -1.108 1.002 RESID 13 (L): 1.868 0.375 ----- -2.168 -2.266 0.757 RESID 14 (I): 0.284 -0.224 ----- -3.858 -3.428 0.166 RESID 15 (R): -0.018 -0.199 ----- -2.799 -1.939 0.232 RESID 16 (A): -1.552 0.247 ----- -3.260 -3.834 0.024 RESID 17 (Q): 2.716 -0.071 ----- -2.519 -2.484 1.311 RESID 18 (G): 4.542 ----- ----- -2.155 ----- -0.739 RESID 19 (L): -4.627 -0.171 ----- -3.788 -3.179 0.558 RESID 20 (P): ----- -0.097 ----- -2.266 -3.450 ----- RESID 21 (W): 2.918 0.322 ----- -4.030 -3.357 0.004 RESID 22 (S): -5.237 -0.276 ----- -4.658 -1.101 -0.896 RESID 23 (C): -1.028 0.127 ----- -4.494 -1.698 -0.237 RESID 24 (T): -6.164 0.333 ----- -3.881 -14.548 1.410 RESID 25 (M): -3.553 0.062 ----- -1.639 -2.926 0.097 RESID 26 (E): -0.241 -0.157 ----- -2.476 -1.932 -0.196 RESID 27 (D): 0.587 -0.135 ----- -1.327 -2.065 0.031 RESID 28 (V): 3.276 -0.257 ----- -0.062 -3.256 -0.150 RESID 29 (L): -0.168 -0.210 ----- -2.271 -2.684 0.395 RESID 30 (N): -2.666 -0.063 ----- -3.413 -2.067 0.190 RESID 31 (F): 3.946 0.017 ----- -1.379 -1.892 0.201 RESID 32 (F): 2.755 -0.051 ----- -0.784 -2.755 -0.106 RESID 33 (S): -3.414 -0.156 ----- -1.780 -2.871 -0.878 RESID 34 (D): -1.414 -0.188 ----- -1.998 -3.299 0.143 RESID 35 (C): 1.362 -0.192 ----- -2.164 -3.227 0.157 RESID 36 (R): 1.920 -0.349 ----- -2.003 -4.658 0.064 RESID 37 (I): 2.009 0.079 ----- -2.565 -2.960 -0.768 RESID 38 (R): 6.163 -0.467 ----- -2.531 -3.284 -0.150 RESID 39 (N): -2.865 -0.122 ----- -2.616 -2.583 -0.175 RESID 40 (G): -0.055 ----- ----- -2.478 ----- -0.049 RESID 41 (E): 0.061 -0.323 ----- -1.335 -2.809 0.904 RESID 42 (N): -5.955 -0.045 ----- -3.699 -2.685 -0.735 RESID 43 (G): 2.740 ----- ----- -2.845 ----- 0.591 RESID 44 (I): -3.677 -0.493 ----- -4.048 -0.998 -0.819 RESID 45 (H): -4.552 0.224 ----- -6.351 -5.804 -0.965 RESID 46 (F): 4.493 -0.445 ----- 0.732 -3.499 0.892 RESID 47 (L): -3.445 0.016 ----- -2.292 -1.146 -0.804 RESID 48 (L): 2.208 0.035 ----- -1.016 -2.115 1.084 RESID 49 (N): 0.237 -0.044 ----- -4.124 -3.595 -0.158 RESID 50 (R): 2.923 -0.113 ----- -1.688 -1.112 -0.192 RESID 51 (D): -2.026 -0.125 ----- -2.335 -4.586 -0.255 RESID 52 (G): -1.043 ----- ----- -2.880 ----- -0.038 RESID 53 (K): 0.117 -0.350 ----- -1.619 -3.251 0.650 RESID 54 (R): 2.571 0.200 ----- -3.333 -1.191 -0.264 RESID 55 (R): 6.319 -0.491 ----- -2.500 -3.643 0.493 RESID 56 (G): 2.381 ----- ----- -2.088 ----- 0.092 RESID 57 (D): -0.496 0.303 ----- -3.364 -3.038 0.519 RESID 58 (A): 0.423 -0.067 ----- -1.649 -3.755 0.285 RESID 59 (L): -0.964 -0.057 ----- -3.046 -2.724 -0.066 RESID 60 (I): -1.861 0.017 ----- -0.695 0.150 0.048 RESID 61 (E): -2.970 0.147 ----- -3.198 0.345 0.006 RESID 62 (M): -4.421 0.806 ----- -5.886 -2.574 0.830 RESID 63 (E): -5.833 -0.336 ----- -1.046 -2.556 -0.428 RESID 64 (S): -4.791 -0.304 ----- -1.965 0.568 -0.845 RESID 65 (E): -0.148 -0.348 ----- -3.464 -2.863 0.035 RESID 66 (Q): 0.718 -0.086 ----- -2.576 -2.591 -0.575 RESID 67 (D): 0.165 -0.084 ----- -1.080 1.130 -0.366 RESID 68 (V): -1.103 -0.365 ----- -1.153 -2.869 0.127 RESID 69 (Q): -1.857 -0.266 ----- -1.560 -2.664 -0.028 RESID 70 (K): -0.606 -0.140 ----- -2.460 -1.591 0.203 RESID 71 (A): 1.629 -0.078 ----- -1.817 -1.639 0.712 RESID 72 (L): -0.224 -0.203 ----- -2.156 -2.359 0.141 RESID 73 (E): -2.104 0.052 ----- -3.680 -2.283 -0.398 RESID 74 (K): -0.508 -0.054 ----- -4.880 -2.972 0.075 RESID 75 (H): 0.550 -0.198 ----- -2.700 0.320 -1.042 RESID 76 (R): 3.892 -0.164 ----- 0.487 2.884 1.019 RESID 77 (M): -2.356 -0.227 ----- -2.785 -2.434 -0.301 RESID 78 (Y): 2.043 -0.266 ----- 0.003 -2.956 0.138 RESID 79 (M): 4.434 -0.227 ----- -2.418 -3.357 0.149 RESID 80 (G): 7.754 ----- ----- -2.626 ----- 0.090 RESID 81 (Q): 7.735 -0.257 ----- -1.738 -3.204 0.845 RESID 82 (R): -1.308 -0.255 ----- -3.931 -3.822 0.494 RESID 84 (V): 6.223 -0.097 ----- -1.708 -4.740 -0.281 RESID 86 (V): -1.926 -0.389 ----- -1.341 -2.103 ----- RESID 87 (Y): -6.295 -0.295 ----- -3.459 -3.374 -0.381 RESID 88 (E): -1.311 -0.345 ----- -2.490 -2.251 -0.009 RESID 89 (I): 0.769 0.013 ----- -4.411 -3.104 -0.202 RESID 90 (N): 4.840 -0.325 ----- -1.760 -4.774 0.293 RESID 91 (N): -0.228 -0.004 ----- -1.775 -2.006 0.006 RESID 92 (E): 1.311 -0.044 ----- -2.486 -2.343 0.385 RESID 93 (D): -0.505 -0.177 ----- -1.590 -2.347 -0.074 RESID 94 (V): 0.687 -0.834 ----- 0.578 -4.200 -0.234 RESID 95 (D): -1.685 -0.047 ----- -2.924 -2.176 0.199 RESID 96 (A): -1.715 -0.185 ----- -2.727 -2.443 -0.274 RESID 97 (L): 0.101 0.031 ----- -2.626 -2.572 -0.001 RESID 98 (M): 2.279 0.145 ----- -3.611 -4.069 0.102 RESID 99 (K): 3.188 -0.241 ----- -1.149 -2.630 0.459 RESID 100 (S): 0.799 -0.102 ----- -3.046 -3.153 -0.067 RESID 101 (L): 1.564 -0.373 ----- -1.524 -2.159 -0.240 RESID 102 (Q): -2.009 -0.056 ----- -2.715 0.072 -0.775 RESID 103 (V): 1.182 -0.275 ----- -2.625 -0.983 0.149 RESID 104 (K): -0.738 -0.194 ----- -2.808 -3.567 0.079 RESID 105 (S): -2.705 -0.187 ----- -2.831 -2.614 -0.325 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 101 Average Difference: -0.207 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 95 Average Difference: 0.129 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.734 ppm Count: 102 Average Difference: 2.461 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 3.192 ppm Count: 96 Average Difference: 2.640 +/- 1.804 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 100 Average Difference: -0.032 +/- 0.502 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 117.441 1.426 RESID 2 (S): HA 4.707 4.707 4.684 0.023 RESID 2 (S): CA 55.678 55.678 58.195 -2.517 RESID 2 (S): CB 61.009 61.009 63.939 -2.930 RESID 2 (S): H 8.195 8.195 8.404 -0.209 RESID 3 (K): N 123.188 123.188 124.415 -1.227 RESID 3 (K): CA 53.708 53.708 56.270 -2.562 RESID 3 (K): CB 30.374 30.374 32.516 -2.142 RESID 3 (K): H 8.427 8.427 8.335 0.092 RESID 4 (L): N 123.342 123.342 122.409 0.933 RESID 4 (L): HA 4.204 4.204 4.435 -0.231 RESID 4 (L): CA 52.990 52.990 55.410 -2.420 RESID 4 (L): CB 39.667 39.667 42.705 -3.038 RESID 4 (L): H 8.311 8.311 8.329 -0.018 RESID 5 (E): N 120.431 120.431 119.180 1.251 RESID 5 (E): HA 4.157 4.157 4.518 -0.361 RESID 5 (E): CA 54.230 54.230 56.500 -2.270 RESID 5 (E): CB 27.847 27.847 31.450 -3.603 RESID 5 (E): H 8.321 8.321 8.686 -0.365 RESID 6 (E): N 120.027 120.027 119.449 0.578 RESID 6 (E): HA 4.191 4.191 4.470 -0.279 RESID 6 (E): CA 53.842 53.842 56.525 -2.683 RESID 6 (E): CB 27.723 27.723 31.309 -3.586 RESID 6 (E): H 8.177 8.177 7.856 0.321 RESID 7 (E): N 121.663 121.663 121.164 0.499 RESID 7 (E): HA 4.191 4.191 4.432 -0.241 RESID 7 (E): CA 53.679 53.679 56.840 -3.161 RESID 7 (E): CB 27.548 27.548 29.248 -1.700 RESID 7 (E): H 8.228 8.228 8.707 -0.479 RESID 8 (V): N 120.733 120.733 116.151 4.582 RESID 8 (V): HA 4.086 4.086 4.533 -0.447 RESID 8 (V): CA 59.139 59.139 60.233 -1.094 RESID 8 (V): CB 30.700 30.700 33.689 -2.989 RESID 8 (V): H 8.102 8.102 7.503 0.599 RESID 9 (D): N 124.190 124.190 120.428 3.762 RESID 9 (D): HA 4.557 4.557 4.586 -0.029 RESID 9 (D): CA 51.180 51.180 53.511 -2.331 RESID 9 (D): CB 38.781 38.781 42.271 -3.490 RESID 9 (D): H 8.313 8.313 8.122 0.191 RESID 10 (D): N 120.966 120.966 120.641 0.325 RESID 10 (D): HA 4.379 4.379 4.362 0.017 RESID 10 (D): CA 51.555 51.555 54.453 -2.898 RESID 10 (D): CB 39.138 39.138 39.634 -0.496 RESID 10 (D): H 8.106 8.106 8.405 -0.299 RESID 11 (V): N 119.321 119.321 119.832 -0.511 RESID 11 (V): HA 3.919 3.919 3.943 -0.024 RESID 11 (V): CA 58.721 58.721 61.068 -2.347 RESID 11 (V): CB 31.300 31.300 32.923 -1.623 RESID 11 (V): H 7.528 7.528 7.257 0.271 RESID 12 (F): N 125.723 125.723 125.924 -0.201 RESID 12 (F): HA 4.586 4.586 4.780 -0.194 RESID 12 (F): CA 53.764 53.764 55.790 -2.026 RESID 12 (F): CB 37.698 37.698 38.439 -0.741 RESID 12 (F): H 8.573 8.573 8.271 0.302 RESID 13 (L): N 123.923 123.923 121.359 2.564 RESID 13 (L): HA 5.232 5.232 5.173 0.059 RESID 13 (L): CA 51.361 51.361 53.616 -2.255 RESID 13 (L): CB 44.651 44.651 45.950 -1.299 RESID 13 (L): H 8.794 8.794 7.731 1.063 RESID 14 (I): N 114.563 114.563 116.120 -1.557 RESID 14 (I): HA 4.891 4.891 5.093 -0.202 RESID 14 (I): CA 55.381 55.381 58.867 -3.486 RESID 14 (I): CB 39.318 39.318 42.846 -3.528 RESID 14 (I): H 8.316 8.316 8.780 -0.464 RESID 15 (R): N 122.555 122.555 121.802 0.753 RESID 15 (R): HA 5.334 5.334 5.210 0.124 RESID 15 (R): CA 51.293 51.293 54.352 -3.059 RESID 15 (R): CB 31.850 31.850 33.751 -1.901 RESID 15 (R): H 9.231 9.231 9.048 0.183 RESID 16 (A): N 127.755 127.755 130.554 -2.799 RESID 16 (A): HA 5.696 5.696 4.910 0.786 RESID 16 (A): CA 46.775 46.775 50.788 -4.013 RESID 16 (A): CB 18.337 18.337 20.223 -1.886 RESID 16 (A): H 9.005 9.005 9.127 -0.122 RESID 17 (Q): N 121.076 121.076 124.666 -3.590 RESID 17 (Q): HA 5.135 5.135 4.691 0.444 RESID 17 (Q): CA 51.832 51.832 54.463 -2.631 RESID 17 (Q): CB 30.738 30.738 31.130 -0.392 RESID 17 (Q): H 9.557 9.557 8.961 0.596 RESID 18 (G): N 110.950 110.950 108.593 2.357 RESID 18 (G): CA 42.822 42.822 45.247 -2.425 RESID 18 (G): H 8.294 8.294 8.418 -0.124 RESID 19 (L): N 118.809 118.809 121.300 -2.491 RESID 19 (L): HA 4.032 4.032 4.720 -0.688 RESID 19 (L): CA 50.705 50.705 51.384 -0.679 RESID 19 (L): CB 37.568 37.568 44.063 -6.495 RESID 19 (L): H 8.292 8.292 7.905 0.387 RESID 20 (P): HA 4.292 4.292 4.581 -0.289 RESID 20 (P): CA 60.101 60.101 62.427 -2.326 RESID 20 (P): CB 29.199 29.199 32.623 -3.424 RESID 21 (W): N 124.383 124.383 117.702 6.681 RESID 21 (W): HA 4.690 4.690 4.468 0.222 RESID 21 (W): CA 56.237 56.237 57.992 -1.756 RESID 21 (W): CB 25.965 25.965 28.903 -2.938 RESID 21 (W): H 8.527 8.527 8.574 -0.047 RESID 22 (S): N 109.532 109.532 115.730 -6.198 RESID 22 (S): HA 4.099 4.099 4.301 -0.202 RESID 22 (S): CA 54.162 54.162 57.047 -2.885 RESID 22 (S): CB 60.334 60.334 62.772 -2.438 RESID 22 (S): H 7.436 7.436 7.580 -0.144 RESID 23 (C): N 119.744 119.744 122.637 -2.893 RESID 23 (C): HA 4.466 4.466 4.212 0.254 RESID 23 (C): CA 55.975 55.975 58.745 -2.770 RESID 23 (C): CB 25.489 25.489 27.933 -2.444 RESID 23 (C): H 7.221 7.221 8.045 -0.824 RESID 24 (T): N 115.371 115.371 115.150 0.221 RESID 24 (T): HA 4.697 4.697 4.379 0.318 RESID 24 (T): CA 57.172 57.172 61.380 -4.208 RESID 24 (T): CB 56.222 56.222 70.803 -14.581 RESID 24 (T): H 9.082 9.082 7.749 1.333 RESID 25 (M): N 118.539 118.539 122.367 -3.828 RESID 25 (M): HA 4.161 4.161 4.096 0.065 RESID 25 (M): CA 57.241 57.241 59.414 -2.173 RESID 25 (M): CB 29.452 29.452 32.275 -2.823 RESID 25 (M): H 8.794 8.794 8.847 -0.053 RESID 26 (E): N 118.967 118.967 118.710 0.257 RESID 26 (E): HA 3.802 3.802 3.994 -0.192 RESID 26 (E): CA 57.247 57.247 60.093 -2.846 RESID 26 (E): CB 26.663 26.663 28.710 -2.047 RESID 26 (E): H 8.462 8.462 8.766 -0.304 RESID 27 (D): N 118.711 118.711 118.807 -0.096 RESID 27 (D): HA 4.299 4.299 4.394 -0.095 RESID 27 (D): CA 55.071 55.071 57.426 -2.355 RESID 27 (D): CB 38.656 38.656 40.302 -1.646 RESID 27 (D): H 7.812 7.812 7.827 -0.015 RESID 28 (V): N 120.825 120.825 119.879 0.946 RESID 28 (V): HA 3.444 3.444 3.806 -0.362 RESID 28 (V): CA 64.841 64.841 66.009 -1.168 RESID 28 (V): CB 29.052 29.052 31.664 -2.612 RESID 28 (V): H 7.528 7.528 7.893 -0.365 RESID 29 (L): N 120.586 120.586 120.795 -0.209 RESID 29 (L): HA 3.778 3.778 4.024 -0.246 RESID 29 (L): CA 55.982 55.982 58.367 -2.385 RESID 29 (L): CB 38.954 38.954 40.712 -1.758 RESID 29 (L): H 8.399 8.399 8.237 0.162 RESID 30 (N): N 114.059 114.059 117.049 -2.990 RESID 30 (N): HA 4.398 4.398 4.438 -0.040 RESID 30 (N): CA 52.480 52.480 56.640 -4.160 RESID 30 (N): CB 36.132 36.132 38.552 -2.420 RESID 30 (N): H 8.156 8.156 8.014 0.142 RESID 31 (F): N 123.816 123.816 122.156 1.660 RESID 31 (F): HA 4.127 4.127 4.067 0.060 RESID 31 (F): CA 58.819 58.819 60.958 -2.139 RESID 31 (F): CB 37.176 37.176 39.174 -1.998 RESID 31 (F): H 8.033 8.033 7.609 0.424 RESID 32 (F): N 115.681 115.681 113.155 2.526 RESID 32 (F): HA 4.653 4.653 4.607 0.046 RESID 32 (F): CA 54.039 54.039 56.262 -2.223 RESID 32 (F): CB 35.047 35.047 37.424 -2.377 RESID 32 (F): H 7.622 7.622 8.364 -0.742 RESID 33 (S): N 113.797 113.797 116.330 -2.533 RESID 33 (S): HA 4.111 4.111 4.327 -0.216 RESID 33 (S): CA 59.041 59.041 60.557 -1.516 RESID 33 (S): CB 60.339 60.339 63.598 -3.259 RESID 33 (S): H 6.834 6.834 7.546 -0.712 RESID 34 (D): N 119.155 119.155 120.852 -1.697 RESID 34 (D): HA 4.581 4.581 4.810 -0.229 RESID 34 (D): CA 51.606 51.606 52.879 -1.273 RESID 34 (D): CB 37.727 37.727 40.331 -2.604 RESID 34 (D): H 8.717 8.717 8.540 0.177 RESID 35 (C): N 117.269 117.269 117.679 -0.410 RESID 35 (C): HA 4.508 4.508 4.793 -0.285 RESID 35 (C): CA 54.961 54.961 56.621 -1.661 RESID 35 (C): CB 27.986 27.986 31.819 -3.833 RESID 35 (C): H 8.009 8.009 7.736 0.273 RESID 36 (R): N 123.980 123.980 122.737 1.243 RESID 36 (R): HA 4.289 4.289 4.628 -0.339 RESID 36 (R): CA 52.728 52.728 54.409 -1.681 RESID 36 (R): CB 26.279 26.279 31.127 -4.848 RESID 36 (R): H 8.666 8.666 8.282 0.384 RESID 37 (I): N 128.014 128.014 125.101 2.913 RESID 37 (I): HA 4.211 4.211 4.129 0.082 RESID 37 (I): CA 58.579 58.579 61.543 -2.964 RESID 37 (I): CB 36.026 36.026 38.928 -2.902 RESID 37 (I): H 8.084 8.084 8.568 -0.484 RESID 38 (R): N 133.264 133.264 128.312 4.952 RESID 38 (R): HA 3.845 3.845 4.155 -0.310 RESID 38 (R): CA 54.767 54.767 57.474 -2.707 RESID 38 (R): CB 27.829 27.829 30.323 -2.494 RESID 38 (R): H 8.662 8.662 8.746 -0.084 RESID 39 (N): N 117.723 117.723 121.621 -3.898 RESID 39 (N): HA 4.182 4.182 4.380 -0.198 RESID 39 (N): CA 51.702 51.702 54.509 -2.807 RESID 39 (N): CB 34.846 34.846 37.294 -2.448 RESID 39 (N): H 8.992 8.992 8.730 0.262 RESID 40 (G): N 108.314 108.314 107.054 1.260 RESID 40 (G): CA 44.283 44.283 46.915 -2.632 RESID 40 (G): H 7.949 7.949 8.446 -0.497 RESID 41 (E): N 124.398 124.398 121.283 3.115 RESID 41 (E): HA 3.812 3.812 4.473 -0.661 RESID 41 (E): CA 56.741 56.741 56.977 -0.236 RESID 41 (E): CB 26.718 26.718 30.683 -3.965 RESID 41 (E): H 9.235 9.235 7.956 1.279 RESID 42 (N): N 113.155 113.155 119.362 -6.207 RESID 42 (N): HA 4.507 4.507 4.617 -0.110 RESID 42 (N): CA 51.901 51.901 54.999 -3.098 RESID 42 (N): CB 36.065 36.065 38.783 -2.718 RESID 42 (N): H 7.523 7.523 8.192 -0.669 RESID 43 (G): N 109.898 109.898 106.971 2.927 RESID 43 (G): CA 42.561 42.561 45.058 -2.497 RESID 43 (G): H 8.131 8.131 7.525 0.606 RESID 44 (I): N 119.116 119.116 122.636 -3.520 RESID 44 (I): HA 3.777 3.777 4.121 -0.344 RESID 44 (I): CA 58.280 58.280 62.307 -4.027 RESID 44 (I): CB 36.145 36.145 36.888 -0.743 RESID 44 (I): H 6.715 6.715 7.672 -0.957 RESID 45 (H): N 124.064 124.064 128.664 -4.600 RESID 45 (H): HA 4.883 4.883 4.651 0.232 RESID 45 (H): CA 49.681 49.681 55.546 -5.865 RESID 45 (H): CB 25.934 25.934 33.215 -7.282 RESID 45 (H): H 8.493 8.493 9.184 -0.691 RESID 46 (F): N 123.886 123.886 119.741 4.145 RESID 46 (F): HA 4.563 4.563 4.881 -0.318 RESID 46 (F): CA 57.122 57.122 56.213 0.909 RESID 46 (F): CB 36.299 36.299 41.072 -4.774 RESID 46 (F): H 9.014 9.014 7.538 1.476 RESID 47 (L): N 124.343 124.343 124.422 -0.079 RESID 47 (L): HA 4.504 4.504 4.740 -0.236 RESID 47 (L): CA 51.885 51.885 54.111 -2.226 RESID 47 (L): CB 38.896 38.896 41.671 -2.775 RESID 47 (L): H 8.066 8.066 9.136 -1.070 RESID 48 (L): N 122.809 122.809 123.051 -0.242 RESID 48 (L): HA 4.825 4.825 4.589 0.236 RESID 48 (L): CA 50.930 50.930 53.655 -2.725 RESID 48 (L): CB 41.655 41.655 44.533 -2.878 RESID 48 (L): H 8.754 8.754 8.120 0.634 RESID 49 (N): N 119.420 119.420 118.422 0.998 RESID 49 (N): HA 4.791 4.791 4.835 -0.044 RESID 49 (N): CA 48.595 48.595 52.682 -4.087 RESID 49 (N): CB 36.735 36.735 40.087 -3.352 RESID 49 (N): H 8.757 8.757 8.343 0.414 RESID 50 (R): N 119.367 119.367 118.766 0.601 RESID 50 (R): HA 4.026 4.026 4.171 -0.145 RESID 50 (R): CA 55.918 55.918 58.056 -2.138 RESID 50 (R): CB 27.194 27.194 29.770 -2.576 RESID 50 (R): H 8.618 8.618 8.753 -0.135 RESID 51 (D): N 116.650 116.650 116.394 0.256 RESID 51 (D): HA 4.585 4.585 4.693 -0.108 RESID 51 (D): CA 51.280 51.280 53.915 -2.635 RESID 51 (D): CB 38.544 38.544 41.620 -3.076 RESID 51 (D): H 7.577 7.577 8.091 -0.514 RESID 52 (G): N 107.719 107.719 108.719 -1.000 RESID 52 (G): CA 43.341 43.341 46.112 -2.771 RESID 52 (G): H 8.171 8.171 8.269 -0.098 RESID 53 (K): N 119.174 119.174 116.366 2.808 RESID 53 (K): HA 4.419 4.419 4.654 -0.235 RESID 53 (K): CA 51.788 51.788 54.354 -2.566 RESID 53 (K): CB 30.976 30.976 31.693 -0.717 RESID 53 (K): H 7.750 7.750 8.036 -0.286 RESID 54 (R): N 121.126 121.126 120.291 0.835 RESID 54 (R): HA 4.169 4.169 4.230 -0.061 RESID 54 (R): CA 54.949 54.949 57.717 -2.768 RESID 54 (R): CB 28.054 28.054 30.704 -2.650 RESID 54 (R): H 8.570 8.570 8.510 0.060 RESID 55 (R): N 121.856 121.856 115.234 6.622 RESID 55 (R): HA 4.041 4.041 4.641 -0.600 RESID 55 (R): CA 53.172 53.172 55.171 -1.999 RESID 55 (R): CB 29.692 29.692 32.635 -2.943 RESID 55 (R): H 8.352 8.352 7.913 0.439 RESID 56 (G): N 108.554 108.554 107.031 1.523 RESID 56 (G): CA 43.461 43.461 44.598 -1.137 RESID 56 (G): H 8.683 8.683 8.576 0.107 RESID 57 (D): N 117.136 117.136 117.857 -0.721 RESID 57 (D): HA 5.757 5.757 5.556 0.201 RESID 57 (D): CA 49.244 49.244 52.439 -3.195 RESID 57 (D): CB 41.265 41.265 44.400 -3.135 RESID 57 (D): H 8.018 8.018 7.516 0.502 RESID 58 (A): N 122.425 122.425 119.901 2.524 RESID 58 (A): HA 5.105 5.105 4.938 0.167 RESID 58 (A): CA 48.358 48.358 51.045 -2.687 RESID 58 (A): CB 19.444 19.444 22.744 -3.300 RESID 58 (A): H 9.137 9.137 8.612 0.525 RESID 59 (L): N 121.454 121.454 121.388 0.066 RESID 59 (L): HA 5.247 5.247 5.107 0.140 RESID 59 (L): CA 50.358 50.358 53.939 -3.581 RESID 59 (L): CB 42.166 42.166 44.189 -2.023 RESID 59 (L): H 8.604 8.604 8.766 -0.162 RESID 60 (I): N 123.974 123.974 121.710 2.264 RESID 60 (I): HA 4.838 4.838 4.681 0.157 RESID 60 (I): CA 57.384 57.384 58.796 -1.412 RESID 60 (I): CB 38.147 38.147 40.604 -2.457 RESID 60 (I): H 9.081 9.081 9.151 -0.070 RESID 61 (E): N 126.177 126.177 125.644 0.533 RESID 61 (E): HA 4.545 4.545 4.582 -0.037 RESID 61 (E): CA 52.464 52.464 55.598 -3.134 RESID 61 (E): CB 29.517 29.517 31.048 -1.531 RESID 61 (E): H 8.832 8.832 8.838 -0.006 RESID 62 (M): N 121.191 121.191 126.011 -4.820 RESID 62 (M): HA 5.131 5.131 4.516 0.615 RESID 62 (M): CA 49.938 49.938 54.331 -4.394 RESID 62 (M): CB 30.874 30.874 34.437 -3.563 RESID 62 (M): H 8.854 8.854 8.716 0.139 RESID 63 (E): N 117.598 117.598 119.912 -2.314 RESID 63 (E): HA 4.071 4.071 4.422 -0.351 RESID 63 (E): CA 57.155 57.155 58.220 -1.065 RESID 63 (E): CB 28.080 28.080 31.071 -2.991 RESID 63 (E): H 8.092 8.092 8.423 -0.331 RESID 64 (S): N 109.627 109.627 112.428 -2.801 RESID 64 (S): HA 4.113 4.113 3.532 0.581 RESID 64 (S): CA 54.607 54.607 56.864 -2.257 RESID 64 (S): CB 65.273 65.273 65.558 -0.285 RESID 64 (S): H 7.710 7.710 7.630 0.080 RESID 65 (E): N 121.394 121.394 121.322 0.072 RESID 65 (E): HA 3.485 3.485 4.100 -0.615 RESID 65 (E): CA 56.100 56.100 59.989 -3.889 RESID 65 (E): CB 26.282 26.282 29.650 -3.368 RESID 65 (E): H 8.364 8.364 8.265 0.099 RESID 66 (Q): N 118.987 118.987 118.545 0.442 RESID 66 (Q): HA 3.902 3.902 4.057 -0.155 RESID 66 (Q): CA 56.438 56.438 59.512 -3.074 RESID 66 (Q): CB 25.394 25.394 27.643 -2.249 RESID 66 (Q): H 7.979 7.979 8.602 -0.623 RESID 67 (D): N 118.539 118.539 117.016 1.523 RESID 67 (D): HA 4.334 4.334 4.394 -0.060 RESID 67 (D): CA 55.727 55.727 57.460 -1.733 RESID 67 (D): CB 41.607 41.607 40.053 1.554 RESID 67 (D): H 7.325 7.325 8.722 -1.397 RESID 68 (V): N 119.502 119.502 120.025 -0.523 RESID 68 (V): HA 3.175 3.175 3.827 -0.652 RESID 68 (V): CA 64.830 64.830 64.626 0.204 RESID 68 (V): CB 28.834 28.834 32.505 -3.671 RESID 68 (V): H 7.165 7.165 7.033 0.132 RESID 69 (Q): N 115.899 115.899 118.951 -3.052 RESID 69 (Q): HA 3.734 3.734 3.948 -0.214 RESID 69 (Q): CA 56.404 56.404 58.562 -2.158 RESID 69 (Q): CB 25.212 25.212 28.289 -3.077 RESID 69 (Q): H 7.718 7.718 8.560 -0.842 RESID 70 (K): N 118.403 118.403 119.328 -0.925 RESID 70 (K): HA 3.928 3.928 4.023 -0.095 RESID 70 (K): CA 55.937 55.937 59.405 -3.468 RESID 70 (K): CB 29.946 29.946 32.004 -2.058 RESID 70 (K): H 7.767 7.767 7.728 0.039 RESID 71 (A): N 124.650 124.650 121.008 3.642 RESID 71 (A): HA 4.027 4.027 4.407 -0.380 RESID 71 (A): CA 52.743 52.743 54.731 -1.988 RESID 71 (A): CB 16.114 16.114 18.347 -2.233 RESID 71 (A): H 8.160 8.160 7.372 0.788 RESID 72 (L): N 116.557 116.557 117.861 -1.304 RESID 72 (L): HA 3.794 3.794 4.227 -0.433 RESID 72 (L): CA 54.664 54.664 56.073 -1.409 RESID 72 (L): CB 38.833 38.833 41.323 -2.490 RESID 72 (L): H 8.055 8.055 7.647 0.408 RESID 73 (E): N 117.807 117.807 120.105 -2.298 RESID 73 (E): HA 4.090 4.090 4.145 -0.055 RESID 73 (E): CA 55.462 55.462 58.755 -3.293 RESID 73 (E): CB 26.806 26.806 29.262 -2.456 RESID 73 (E): H 7.369 7.369 7.889 -0.520 RESID 74 (K): N 116.715 116.715 115.671 1.044 RESID 74 (K): HA 4.192 4.192 4.537 -0.345 RESID 74 (K): CA 51.741 51.741 54.432 -2.691 RESID 74 (K): CB 28.464 28.464 32.327 -3.862 RESID 74 (K): H 7.805 7.805 7.659 0.146 RESID 75 (H): N 117.177 117.177 119.622 -2.445 RESID 75 (H): HA 4.328 4.328 4.834 -0.506 RESID 75 (H): CA 55.811 55.811 56.455 -0.643 RESID 75 (H): CB 29.583 29.583 30.757 -1.174 RESID 75 (H): H 7.184 7.184 7.725 -0.541 RESID 76 (R): N 121.753 121.753 117.274 4.479 RESID 76 (R): HA 4.306 4.306 4.028 0.278 RESID 76 (R): CA 55.719 55.719 58.327 -2.608 RESID 76 (R): CB 33.288 33.288 29.226 4.062 RESID 76 (R): H 9.042 9.042 8.949 0.093 RESID 77 (M): N 117.206 117.206 117.044 0.162 RESID 77 (M): HA 4.598 4.598 4.452 0.146 RESID 77 (M): CA 52.590 52.590 55.213 -2.623 RESID 77 (M): CB 31.234 31.234 33.429 -2.195 RESID 77 (M): H 7.835 7.835 7.391 0.444 RESID 78 (Y): N 117.960 117.960 117.147 0.813 RESID 78 (Y): HA 4.602 4.602 4.991 -0.389 RESID 78 (Y): CA 56.028 56.028 56.807 -0.779 RESID 78 (Y): CB 37.334 37.334 41.457 -4.123 RESID 78 (Y): H 8.359 8.359 8.266 0.093 RESID 79 (M): N 124.673 124.673 118.521 6.152 RESID 79 (M): HA 4.325 4.325 4.969 -0.644 RESID 79 (M): CA 52.338 52.338 54.828 -2.490 RESID 79 (M): CB 31.907 31.907 33.455 -1.548 RESID 79 (M): H 8.642 8.642 8.987 -0.345 RESID 80 (G): N 115.191 115.191 114.379 0.812 RESID 80 (G): CA 44.426 44.426 47.231 -2.805 RESID 80 (G): H 8.709 8.709 9.037 -0.328 RESID 81 (Q): N 121.981 121.981 119.407 2.574 RESID 81 (Q): HA 4.147 4.147 4.612 -0.465 RESID 81 (Q): CA 53.557 53.557 55.621 -2.064 RESID 81 (Q): CB 26.736 26.736 30.503 -3.767 RESID 81 (Q): H 8.598 8.598 8.391 0.207 RESID 82 (R): N 118.652 118.652 119.819 -1.167 RESID 82 (R): HA 4.500 4.500 4.346 0.154 RESID 82 (R): CA 51.593 51.593 53.869 -2.276 RESID 82 (R): CB 29.507 29.507 32.831 -3.324 RESID 82 (R): H 7.660 7.660 7.811 -0.151 RESID 84 (V): N 125.216 125.216 118.925 6.291 RESID 84 (V): HA 4.318 4.318 4.636 -0.318 RESID 84 (V): CA 58.647 58.647 60.764 -2.117 RESID 84 (V): CB 31.015 31.015 36.324 -5.309 RESID 84 (V): H 8.222 8.222 7.906 0.316 RESID 86 (V): N 120.000 120.000 128.762 -8.762 RESID 86 (V): HA 4.807 4.807 5.361 -0.554 RESID 86 (V): CA 58.928 58.928 61.120 -2.192 RESID 86 (V): CB 33.201 33.201 33.791 -0.590 RESID 87 (Y): N 120.377 120.377 128.390 -8.013 RESID 87 (Y): HA 4.624 4.624 4.801 -0.177 RESID 87 (Y): CA 53.444 53.444 56.576 -3.132 RESID 87 (Y): CB 40.105 40.105 43.469 -3.364 RESID 87 (Y): H 8.731 8.731 9.099 -0.368 RESID 88 (E): N 122.304 122.304 121.378 0.926 RESID 88 (E): HA 4.350 4.350 4.551 -0.201 RESID 88 (E): CA 53.640 53.640 56.222 -2.582 RESID 88 (E): CB 28.430 28.430 30.860 -2.430 RESID 88 (E): H 8.873 8.873 8.286 0.587 RESID 89 (I): N 125.082 125.082 124.475 0.607 RESID 89 (I): HA 4.258 4.258 4.142 0.116 RESID 89 (I): CA 55.831 55.831 59.423 -3.592 RESID 89 (I): CB 34.985 34.985 36.690 -1.704 RESID 89 (I): H 7.983 7.983 8.310 -0.327 RESID 90 (N): N 126.142 126.142 124.781 1.361 RESID 90 (N): HA 4.591 4.591 4.720 -0.129 RESID 90 (N): CA 50.615 50.615 52.975 -2.360 RESID 90 (N): CB 36.638 36.638 39.714 -3.076 RESID 90 (N): H 8.890 8.890 8.710 0.180 RESID 91 (N): N 121.333 121.333 119.272 2.061 RESID 91 (N): HA 4.296 4.296 4.324 -0.028 RESID 91 (N): CA 53.950 53.950 56.282 -2.332 RESID 91 (N): CB 36.305 36.305 38.143 -1.838 RESID 91 (N): H 8.867 8.867 8.847 0.020 RESID 92 (E): N 117.848 117.848 119.533 -1.685 RESID 92 (E): HA 4.092 4.092 3.957 0.135 RESID 92 (E): CA 55.551 55.551 59.509 -3.958 RESID 92 (E): CB 26.767 26.767 29.277 -2.510 RESID 92 (E): H 8.869 8.869 8.549 0.320 RESID 93 (D): N 118.819 118.819 117.062 1.757 RESID 93 (D): HA 4.652 4.652 4.704 -0.052 RESID 93 (D): CA 52.137 52.137 55.839 -3.701 RESID 93 (D): CB 39.522 39.522 41.029 -1.507 RESID 93 (D): H 7.965 7.965 7.878 0.087 RESID 94 (V): N 120.480 120.480 120.247 0.233 RESID 94 (V): HA 3.274 3.274 3.575 -0.301 RESID 94 (V): CA 64.179 64.179 66.821 -2.642 RESID 94 (V): CB 29.477 29.477 31.923 -2.446 RESID 94 (V): H 7.406 7.406 7.133 0.273 RESID 95 (D): N 119.806 119.806 119.134 0.672 RESID 95 (D): HA 4.155 4.155 4.257 -0.102 RESID 95 (D): CA 55.216 55.216 57.593 -2.377 RESID 95 (D): CB 38.627 38.627 40.737 -2.111 RESID 95 (D): H 8.342 8.342 7.628 0.714 RESID 96 (A): N 119.946 119.946 121.742 -1.796 RESID 96 (A): HA 3.926 3.926 4.133 -0.207 RESID 96 (A): CA 52.140 52.140 54.424 -2.284 RESID 96 (A): CB 15.676 15.676 18.482 -2.806 RESID 96 (A): H 8.162 8.162 7.909 0.253 RESID 97 (L): N 119.391 119.391 119.876 -0.485 RESID 97 (L): HA 3.985 3.985 3.775 0.210 RESID 97 (L): CA 54.831 54.831 57.921 -3.090 RESID 97 (L): CB 39.438 39.438 42.039 -2.601 RESID 97 (L): H 7.679 7.679 7.560 0.119 RESID 98 (M): N 118.055 118.055 115.877 2.178 RESID 98 (M): HA 4.128 4.128 4.080 0.048 RESID 98 (M): CA 54.606 54.606 57.955 -3.349 RESID 98 (M): CB 27.902 27.902 31.513 -3.611 RESID 98 (M): H 8.504 8.504 7.648 0.856 RESID 99 (K): N 119.351 119.351 119.087 0.264 RESID 99 (K): HA 3.971 3.971 4.162 -0.191 RESID 99 (K): CA 56.301 56.301 57.959 -1.658 RESID 99 (K): CB 29.692 29.692 31.478 -1.786 RESID 99 (K): H 7.986 7.986 7.778 0.208 RESID 100 (S): N 114.964 114.964 113.300 1.664 RESID 100 (S): HA 4.268 4.268 4.351 -0.083 RESID 100 (S): CA 57.764 57.764 59.698 -1.934 RESID 100 (S): CB 60.753 60.753 63.561 -2.808 RESID 100 (S): H 7.711 7.711 7.693 0.018 RESID 101 (L): N 120.679 120.679 119.528 1.151 RESID 101 (L): HA 4.160 4.160 4.496 -0.336 RESID 101 (L): CA 52.893 52.893 54.630 -1.737 RESID 101 (L): CB 39.541 39.541 43.069 -3.528 RESID 101 (L): H 7.405 7.405 7.651 -0.246 RESID 102 (Q): N 117.646 117.646 120.298 -2.652 RESID 102 (Q): HA 4.195 4.195 4.286 -0.091 RESID 102 (Q): CA 53.360 53.360 55.699 -2.339 RESID 102 (Q): CB 26.480 26.480 26.281 0.199 RESID 102 (Q): H 7.588 7.588 8.306 -0.718 RESID 103 (V): N 120.269 120.269 122.087 -1.818 RESID 103 (V): HA 4.015 4.015 3.960 0.055 RESID 103 (V): CA 59.755 59.755 62.952 -3.197 RESID 103 (V): CB 30.579 30.579 30.173 0.406 RESID 103 (V): H 7.839 7.839 7.749 0.090 RESID 104 (K): N 125.201 125.201 121.886 3.315 RESID 104 (K): HA 4.343 4.343 4.515 -0.172 RESID 104 (K): CA 53.348 53.348 55.699 -2.351 RESID 104 (K): CB 30.634 30.634 32.899 -2.265 RESID 104 (K): H 8.364 8.364 7.715 0.649 RESID 105 (S): N 117.664 117.664 119.433 -1.769 RESID 105 (S): HA 4.401 4.401 4.435 -0.034 RESID 105 (S): CA 55.611 55.611 58.250 -2.639 RESID 105 (S): CB 61.286 61.286 63.690 -2.404 RESID 105 (S): H 8.354 8.354 8.256 0.098 N HA C CA CB H RESID 3 (K): -1.227 ----- ----- -2.562 -2.142 0.092 RESID 4 (L): 0.933 -0.231 ----- -2.420 -3.038 -0.018 RESID 5 (E): 1.251 -0.361 ----- -2.270 -3.603 -0.365 RESID 6 (E): 0.578 -0.279 ----- -2.683 -3.586 0.321 RESID 7 (E): 0.499 -0.241 ----- -3.161 -1.700 -0.479 RESID 8 (V): 4.582 -0.447 ----- -1.094 -2.989 0.599 RESID 9 (D): 3.762 -0.029 ----- -2.331 -3.490 0.191 RESID 10 (D): 0.325 0.017 ----- -2.898 -0.496 -0.299 RESID 11 (V): -0.511 -0.024 ----- -2.347 -1.623 0.271 RESID 12 (F): -0.201 -0.194 ----- -2.026 -0.741 0.302 RESID 13 (L): 2.564 0.059 ----- -2.255 -1.299 1.063 RESID 14 (I): -1.557 -0.202 ----- -3.486 -3.528 -0.464 RESID 15 (R): 0.753 0.124 ----- -3.059 -1.901 0.183 RESID 16 (A): -2.799 0.786 ----- -4.013 -1.886 -0.122 RESID 17 (Q): -3.590 0.444 ----- -2.631 -0.392 0.596 RESID 18 (G): 2.357 ----- ----- -2.425 ----- -0.124 RESID 19 (L): -2.491 -0.688 ----- -0.679 -6.495 0.387 RESID 20 (P): ----- -0.289 ----- -2.326 -3.424 ----- RESID 21 (W): 6.681 0.222 ----- -1.756 -2.938 -0.047 RESID 22 (S): -6.198 -0.202 ----- -2.885 -2.438 -0.144 RESID 23 (C): -2.893 0.254 ----- -2.770 -2.444 -0.824 RESID 24 (T): 0.221 0.318 ----- -4.208 -14.581 1.333 RESID 25 (M): -3.828 0.065 ----- -2.173 -2.823 -0.053 RESID 26 (E): 0.257 -0.192 ----- -2.846 -2.047 -0.304 RESID 27 (D): -0.096 -0.095 ----- -2.355 -1.646 -0.015 RESID 28 (V): 0.946 -0.362 ----- -1.168 -2.612 -0.365 RESID 29 (L): -0.209 -0.246 ----- -2.385 -1.758 0.162 RESID 30 (N): -2.990 -0.040 ----- -4.160 -2.420 0.142 RESID 31 (F): 1.660 0.060 ----- -2.139 -1.998 0.424 RESID 32 (F): 2.526 0.046 ----- -2.223 -2.377 -0.742 RESID 33 (S): -2.533 -0.216 ----- -1.516 -3.259 -0.712 RESID 34 (D): -1.697 -0.229 ----- -1.273 -2.604 0.177 RESID 35 (C): -0.410 -0.285 ----- -1.661 -3.833 0.273 RESID 36 (R): 1.243 -0.339 ----- -1.681 -4.848 0.384 RESID 37 (I): 2.913 0.082 ----- -2.964 -2.902 -0.484 RESID 38 (R): 4.952 -0.310 ----- -2.707 -2.494 -0.084 RESID 39 (N): -3.898 -0.198 ----- -2.807 -2.448 0.262 RESID 40 (G): 1.260 ----- ----- -2.632 ----- -0.497 RESID 41 (E): 3.115 -0.661 ----- -0.236 -3.965 1.279 RESID 42 (N): -6.207 -0.110 ----- -3.098 -2.718 -0.669 RESID 43 (G): 2.927 ----- ----- -2.497 ----- 0.606 RESID 44 (I): -3.520 -0.344 ----- -4.027 -0.743 -0.957 RESID 45 (H): -4.600 0.232 ----- -5.865 -7.282 -0.691 RESID 46 (F): 4.145 -0.318 ----- 0.909 -4.774 1.476 RESID 47 (L): -0.079 -0.236 ----- -2.226 -2.775 -1.070 RESID 48 (L): -0.242 0.236 ----- -2.725 -2.878 0.634 RESID 49 (N): 0.998 -0.044 ----- -4.087 -3.352 0.414 RESID 50 (R): 0.601 -0.145 ----- -2.138 -2.576 -0.135 RESID 51 (D): 0.256 -0.108 ----- -2.635 -3.076 -0.514 RESID 52 (G): -1.000 ----- ----- -2.771 ----- -0.098 RESID 53 (K): 2.808 -0.235 ----- -2.566 -0.717 -0.286 RESID 54 (R): 0.835 -0.061 ----- -2.768 -2.650 0.060 RESID 55 (R): 6.622 -0.600 ----- -1.999 -2.943 0.439 RESID 56 (G): 1.523 ----- ----- -1.137 ----- 0.107 RESID 57 (D): -0.721 0.201 ----- -3.195 -3.135 0.502 RESID 58 (A): 2.524 0.167 ----- -2.687 -3.300 0.525 RESID 59 (L): 0.066 0.140 ----- -3.581 -2.023 -0.162 RESID 60 (I): 2.264 0.157 ----- -1.412 -2.457 -0.070 RESID 61 (E): 0.533 -0.037 ----- -3.134 -1.531 -0.006 RESID 62 (M): -4.820 0.615 ----- -4.394 -3.563 0.139 RESID 63 (E): -2.314 -0.351 ----- -1.065 -2.991 -0.331 RESID 64 (S): -2.801 0.581 ----- -2.257 -0.285 0.080 RESID 65 (E): 0.072 -0.615 ----- -3.889 -3.368 0.099 RESID 66 (Q): 0.442 -0.155 ----- -3.074 -2.249 -0.623 RESID 67 (D): 1.523 -0.060 ----- -1.733 1.554 -1.397 RESID 68 (V): -0.523 -0.652 ----- 0.204 -3.671 0.132 RESID 69 (Q): -3.052 -0.214 ----- -2.158 -3.077 -0.842 RESID 70 (K): -0.925 -0.095 ----- -3.468 -2.058 0.039 RESID 71 (A): 3.642 -0.380 ----- -1.988 -2.233 0.788 RESID 72 (L): -1.304 -0.433 ----- -1.409 -2.490 0.408 RESID 73 (E): -2.298 -0.055 ----- -3.293 -2.456 -0.520 RESID 74 (K): 1.044 -0.345 ----- -2.691 -3.862 0.146 RESID 75 (H): -2.445 -0.506 ----- -0.643 -1.174 -0.541 RESID 76 (R): 4.479 0.278 ----- -2.608 4.062 0.093 RESID 77 (M): 0.162 0.146 ----- -2.623 -2.195 0.444 RESID 78 (Y): 0.813 -0.389 ----- -0.779 -4.123 0.093 RESID 79 (M): 6.152 -0.644 ----- -2.490 -1.548 -0.345 RESID 80 (G): 0.812 ----- ----- -2.805 ----- -0.328 RESID 81 (Q): 2.574 -0.465 ----- -2.064 -3.767 0.207 RESID 82 (R): -1.167 0.154 ----- -2.276 -3.324 -0.151 RESID 84 (V): 6.291 -0.318 ----- -2.117 -5.309 0.316 RESID 86 (V): -8.762 -0.554 ----- -2.192 -0.590 ----- RESID 87 (Y): -8.013 -0.177 ----- -3.132 -3.364 -0.368 RESID 88 (E): 0.926 -0.201 ----- -2.582 -2.430 0.587 RESID 89 (I): 0.607 0.116 ----- -3.592 -1.704 -0.327 RESID 90 (N): 1.361 -0.129 ----- -2.360 -3.076 0.180 RESID 91 (N): 2.061 -0.028 ----- -2.332 -1.838 0.020 RESID 92 (E): -1.685 0.135 ----- -3.958 -2.510 0.320 RESID 93 (D): 1.757 -0.052 ----- -3.701 -1.507 0.087 RESID 94 (V): 0.233 -0.301 ----- -2.642 -2.446 0.273 RESID 95 (D): 0.672 -0.102 ----- -2.377 -2.111 0.714 RESID 96 (A): -1.796 -0.207 ----- -2.284 -2.806 0.253 RESID 97 (L): -0.485 0.210 ----- -3.090 -2.601 0.119 RESID 98 (M): 2.178 0.048 ----- -3.349 -3.611 0.856 RESID 99 (K): 0.264 -0.191 ----- -1.658 -1.786 0.208 RESID 100 (S): 1.664 -0.083 ----- -1.934 -2.808 0.018 RESID 101 (L): 1.151 -0.336 ----- -1.737 -3.528 -0.246 RESID 102 (Q): -2.652 -0.091 ----- -2.339 0.199 -0.718 RESID 103 (V): -1.818 0.055 ----- -3.197 0.406 0.090 RESID 104 (K): 3.315 -0.172 ----- -2.351 -2.265 0.649 RESID 105 (S): -1.769 -0.034 ----- -2.639 -2.404 0.098 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 101 Average Difference: -0.128 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 95 Average Difference: 0.115 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.659 ppm Count: 102 Average Difference: 2.475 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 3.232 ppm Count: 96 Average Difference: 2.620 +/- 1.902 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 100 Average Difference: -0.029 +/- 0.503 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 114.357 4.510 RESID 2 (S): HA 4.707 4.707 5.176 -0.469 RESID 2 (S): CA 55.678 55.678 57.393 -1.715 RESID 2 (S): CB 61.009 61.009 66.394 -5.385 RESID 2 (S): H 8.195 8.195 8.612 -0.417 RESID 3 (K): N 123.188 123.188 123.222 -0.034 RESID 3 (K): CA 53.708 53.708 56.943 -3.235 RESID 3 (K): CB 30.374 30.374 32.518 -2.144 RESID 3 (K): H 8.427 8.427 8.654 -0.227 RESID 4 (L): N 123.342 123.342 122.120 1.222 RESID 4 (L): HA 4.204 4.204 4.384 -0.180 RESID 4 (L): CA 52.990 52.990 55.638 -2.648 RESID 4 (L): CB 39.667 39.667 42.504 -2.837 RESID 4 (L): H 8.311 8.311 8.103 0.208 RESID 5 (E): N 120.431 120.431 119.610 0.821 RESID 5 (E): HA 4.157 4.157 4.459 -0.302 RESID 5 (E): CA 54.230 54.230 56.202 -1.972 RESID 5 (E): CB 27.847 27.847 30.338 -2.491 RESID 5 (E): H 8.321 8.321 8.620 -0.299 RESID 6 (E): N 120.027 120.027 116.223 3.804 RESID 6 (E): HA 4.191 4.191 4.524 -0.333 RESID 6 (E): CA 53.842 53.842 55.904 -2.062 RESID 6 (E): CB 27.723 27.723 31.598 -3.875 RESID 6 (E): H 8.177 8.177 7.702 0.475 RESID 7 (E): N 121.663 121.663 121.391 0.272 RESID 7 (E): HA 4.191 4.191 4.474 -0.283 RESID 7 (E): CA 53.679 53.679 56.675 -2.996 RESID 7 (E): CB 27.548 27.548 30.957 -3.409 RESID 7 (E): H 8.228 8.228 8.978 -0.750 RESID 8 (V): N 120.733 120.733 118.262 2.471 RESID 8 (V): HA 4.086 4.086 4.295 -0.209 RESID 8 (V): CA 59.139 59.139 60.725 -1.586 RESID 8 (V): CB 30.700 30.700 32.602 -1.903 RESID 8 (V): H 8.102 8.102 7.700 0.402 RESID 9 (D): N 124.190 124.190 119.453 4.737 RESID 9 (D): HA 4.557 4.557 4.653 -0.096 RESID 9 (D): CA 51.180 51.180 53.394 -2.214 RESID 9 (D): CB 38.781 38.781 42.109 -3.328 RESID 9 (D): H 8.313 8.313 8.318 -0.005 RESID 10 (D): N 120.966 120.966 120.385 0.581 RESID 10 (D): HA 4.379 4.379 4.495 -0.116 RESID 10 (D): CA 51.555 51.555 54.229 -2.674 RESID 10 (D): CB 39.138 39.138 39.341 -0.203 RESID 10 (D): H 8.106 8.106 8.439 -0.333 RESID 11 (V): N 119.321 119.321 120.366 -1.045 RESID 11 (V): HA 3.919 3.919 4.160 -0.241 RESID 11 (V): CA 58.721 58.721 61.425 -2.704 RESID 11 (V): CB 31.300 31.300 34.178 -2.878 RESID 11 (V): H 7.528 7.528 7.620 -0.092 RESID 12 (F): N 125.723 125.723 126.678 -0.955 RESID 12 (F): HA 4.586 4.586 4.713 -0.127 RESID 12 (F): CA 53.764 53.764 55.506 -1.742 RESID 12 (F): CB 37.698 37.698 38.172 -0.474 RESID 12 (F): H 8.573 8.573 8.557 0.016 RESID 13 (L): N 123.923 123.923 121.349 2.574 RESID 13 (L): HA 5.232 5.232 5.292 -0.060 RESID 13 (L): CA 51.361 51.361 53.480 -2.119 RESID 13 (L): CB 44.651 44.651 46.123 -1.472 RESID 13 (L): H 8.794 8.794 7.651 1.143 RESID 14 (I): N 114.563 114.563 116.460 -1.897 RESID 14 (I): HA 4.891 4.891 4.724 0.167 RESID 14 (I): CA 55.381 55.381 59.366 -3.985 RESID 14 (I): CB 39.318 39.318 42.082 -2.764 RESID 14 (I): H 8.316 8.316 8.726 -0.410 RESID 15 (R): N 122.555 122.555 119.265 3.290 RESID 15 (R): HA 5.334 5.334 5.321 0.013 RESID 15 (R): CA 51.293 51.293 54.311 -3.018 RESID 15 (R): CB 31.850 31.850 35.412 -3.562 RESID 15 (R): H 9.231 9.231 8.933 0.298 RESID 16 (A): N 127.755 127.755 124.301 3.454 RESID 16 (A): HA 5.696 5.696 5.517 0.179 RESID 16 (A): CA 46.775 46.775 50.064 -3.289 RESID 16 (A): CB 18.337 18.337 22.625 -4.288 RESID 16 (A): H 9.005 9.005 8.760 0.245 RESID 17 (Q): N 121.076 121.076 119.483 1.593 RESID 17 (Q): HA 5.135 5.135 5.264 -0.129 RESID 17 (Q): CA 51.832 51.832 54.185 -2.353 RESID 17 (Q): CB 30.738 30.738 33.227 -2.489 RESID 17 (Q): H 9.557 9.557 8.960 0.597 RESID 18 (G): N 110.950 110.950 107.867 3.083 RESID 18 (G): CA 42.822 42.822 45.701 -2.879 RESID 18 (G): H 8.294 8.294 8.491 -0.197 RESID 19 (L): N 118.809 118.809 120.953 -2.144 RESID 19 (L): HA 4.032 4.032 4.401 -0.369 RESID 19 (L): CA 50.705 50.705 53.241 -2.536 RESID 19 (L): CB 37.568 37.568 41.457 -3.889 RESID 19 (L): H 8.292 8.292 7.578 0.714 RESID 20 (P): HA 4.292 4.292 4.569 -0.277 RESID 20 (P): CA 60.101 60.101 62.617 -2.515 RESID 20 (P): CB 29.199 29.199 32.361 -3.162 RESID 21 (W): N 124.383 124.383 118.522 5.861 RESID 21 (W): HA 4.690 4.690 4.605 0.085 RESID 21 (W): CA 56.237 56.237 58.655 -2.418 RESID 21 (W): CB 25.965 25.965 28.687 -2.722 RESID 21 (W): H 8.527 8.527 7.973 0.554 RESID 22 (S): N 109.532 109.532 117.469 -7.937 RESID 22 (S): HA 4.099 4.099 4.310 -0.211 RESID 22 (S): CA 54.162 54.162 58.113 -3.951 RESID 22 (S): CB 60.334 60.334 60.917 -0.583 RESID 22 (S): H 7.436 7.436 7.002 0.434 RESID 23 (C): N 119.744 119.744 122.614 -2.870 RESID 23 (C): HA 4.466 4.466 4.657 -0.191 RESID 23 (C): CA 55.975 55.975 58.632 -2.657 RESID 23 (C): CB 25.489 25.489 29.292 -3.803 RESID 23 (C): H 7.221 7.221 7.663 -0.442 RESID 24 (T): N 115.371 115.371 114.261 1.110 RESID 24 (T): HA 4.697 4.697 4.390 0.307 RESID 24 (T): CA 57.172 57.172 60.138 -2.966 RESID 24 (T): CB 56.222 56.222 71.178 -14.956 RESID 24 (T): H 9.082 9.082 8.270 0.812 RESID 25 (M): N 118.539 118.539 121.490 -2.951 RESID 25 (M): HA 4.161 4.161 4.031 0.130 RESID 25 (M): CA 57.241 57.241 60.473 -3.232 RESID 25 (M): CB 29.452 29.452 32.599 -3.147 RESID 25 (M): H 8.794 8.794 8.765 0.029 RESID 26 (E): N 118.967 118.967 118.613 0.354 RESID 26 (E): HA 3.802 3.802 3.987 -0.185 RESID 26 (E): CA 57.247 57.247 59.992 -2.745 RESID 26 (E): CB 26.663 26.663 28.656 -1.993 RESID 26 (E): H 8.462 8.462 8.740 -0.278 RESID 27 (D): N 118.711 118.711 119.141 -0.430 RESID 27 (D): HA 4.299 4.299 4.318 -0.019 RESID 27 (D): CA 55.071 55.071 57.318 -2.247 RESID 27 (D): CB 38.656 38.656 40.229 -1.573 RESID 27 (D): H 7.812 7.812 7.562 0.250 RESID 28 (V): N 120.825 120.825 119.875 0.950 RESID 28 (V): HA 3.444 3.444 3.660 -0.216 RESID 28 (V): CA 64.841 64.841 65.944 -1.103 RESID 28 (V): CB 29.052 29.052 31.460 -2.408 RESID 28 (V): H 7.528 7.528 7.913 -0.385 RESID 29 (L): N 120.586 120.586 120.696 -0.110 RESID 29 (L): HA 3.778 3.778 4.038 -0.260 RESID 29 (L): CA 55.982 55.982 58.270 -2.288 RESID 29 (L): CB 38.954 38.954 40.597 -1.643 RESID 29 (L): H 8.399 8.399 7.731 0.668 RESID 30 (N): N 114.059 114.059 117.412 -3.353 RESID 30 (N): HA 4.398 4.398 4.479 -0.081 RESID 30 (N): CA 52.480 52.480 56.067 -3.587 RESID 30 (N): CB 36.132 36.132 38.430 -2.298 RESID 30 (N): H 8.156 8.156 7.883 0.273 RESID 31 (F): N 123.816 123.816 122.617 1.199 RESID 31 (F): HA 4.127 4.127 4.154 -0.027 RESID 31 (F): CA 58.819 58.819 60.805 -1.986 RESID 31 (F): CB 37.176 37.176 39.188 -2.012 RESID 31 (F): H 8.033 8.033 8.133 -0.100 RESID 32 (F): N 115.681 115.681 115.549 0.132 RESID 32 (F): HA 4.653 4.653 4.686 -0.033 RESID 32 (F): CA 54.039 54.039 54.970 -0.931 RESID 32 (F): CB 35.047 35.047 37.556 -2.509 RESID 32 (F): H 7.622 7.622 8.545 -0.923 RESID 33 (S): N 113.797 113.797 117.821 -4.024 RESID 33 (S): HA 4.111 4.111 4.283 -0.172 RESID 33 (S): CA 59.041 59.041 61.474 -2.433 RESID 33 (S): CB 60.339 60.339 63.242 -2.903 RESID 33 (S): H 6.834 6.834 7.789 -0.955 RESID 34 (D): N 119.155 119.155 121.042 -1.887 RESID 34 (D): HA 4.581 4.581 4.593 -0.012 RESID 34 (D): CA 51.606 51.606 54.822 -3.216 RESID 34 (D): CB 37.727 37.727 40.976 -3.249 RESID 34 (D): H 8.717 8.717 8.613 0.104 RESID 35 (C): N 117.269 117.269 115.332 1.937 RESID 35 (C): HA 4.508 4.508 4.764 -0.256 RESID 35 (C): CA 54.961 54.961 56.533 -1.572 RESID 35 (C): CB 27.986 27.986 30.899 -2.913 RESID 35 (C): H 8.009 8.009 7.746 0.263 RESID 36 (R): N 123.980 123.980 121.056 2.924 RESID 36 (R): HA 4.289 4.289 4.644 -0.355 RESID 36 (R): CA 52.728 52.728 54.817 -2.089 RESID 36 (R): CB 26.279 26.279 31.626 -5.347 RESID 36 (R): H 8.666 8.666 8.651 0.015 RESID 37 (I): N 128.014 128.014 125.178 2.836 RESID 37 (I): HA 4.211 4.211 4.258 -0.047 RESID 37 (I): CA 58.579 58.579 61.321 -2.742 RESID 37 (I): CB 36.026 36.026 39.108 -3.082 RESID 37 (I): H 8.084 8.084 8.717 -0.633 RESID 38 (R): N 133.264 133.264 129.594 3.670 RESID 38 (R): HA 3.845 3.845 4.126 -0.281 RESID 38 (R): CA 54.767 54.767 57.612 -2.845 RESID 38 (R): CB 27.829 27.829 30.338 -2.509 RESID 38 (R): H 8.662 8.662 8.657 0.005 RESID 39 (N): N 117.723 117.723 120.607 -2.884 RESID 39 (N): HA 4.182 4.182 4.335 -0.153 RESID 39 (N): CA 51.702 51.702 54.315 -2.613 RESID 39 (N): CB 34.846 34.846 37.497 -2.651 RESID 39 (N): H 8.992 8.992 9.059 -0.067 RESID 40 (G): N 108.314 108.314 107.638 0.676 RESID 40 (G): CA 44.283 44.283 46.690 -2.407 RESID 40 (G): H 7.949 7.949 8.472 -0.523 RESID 41 (E): N 124.398 124.398 122.375 2.023 RESID 41 (E): HA 3.812 3.812 4.417 -0.605 RESID 41 (E): CA 56.741 56.741 57.501 -0.760 RESID 41 (E): CB 26.718 26.718 30.550 -3.832 RESID 41 (E): H 9.235 9.235 8.040 1.195 RESID 42 (N): N 113.155 113.155 118.848 -5.693 RESID 42 (N): HA 4.507 4.507 4.646 -0.139 RESID 42 (N): CA 51.901 51.901 55.129 -3.228 RESID 42 (N): CB 36.065 36.065 38.825 -2.760 RESID 42 (N): H 7.523 7.523 8.135 -0.612 RESID 43 (G): N 109.898 109.898 106.631 3.267 RESID 43 (G): CA 42.561 42.561 44.947 -2.386 RESID 43 (G): H 8.131 8.131 7.602 0.529 RESID 44 (I): N 119.116 119.116 121.887 -2.771 RESID 44 (I): HA 3.777 3.777 4.332 -0.555 RESID 44 (I): CA 58.280 58.280 62.944 -4.664 RESID 44 (I): CB 36.145 36.145 38.750 -2.605 RESID 44 (I): H 6.715 6.715 7.460 -0.745 RESID 45 (H): N 124.064 124.064 128.604 -4.540 RESID 45 (H): HA 4.883 4.883 4.736 0.147 RESID 45 (H): CA 49.681 49.681 54.597 -4.916 RESID 45 (H): CB 25.934 25.934 31.215 -5.281 RESID 45 (H): H 8.493 8.493 9.167 -0.674 RESID 46 (F): N 123.886 123.886 124.145 -0.259 RESID 46 (F): HA 4.563 4.563 4.751 -0.188 RESID 46 (F): CA 57.122 57.122 55.850 1.272 RESID 46 (F): CB 36.299 36.299 40.102 -3.803 RESID 46 (F): H 9.014 9.014 8.074 0.940 RESID 47 (L): N 124.343 124.343 117.692 6.651 RESID 47 (L): HA 4.504 4.504 4.667 -0.163 RESID 47 (L): CA 51.885 51.885 54.414 -2.529 RESID 47 (L): CB 38.896 38.896 40.989 -2.094 RESID 47 (L): H 8.066 8.066 9.146 -1.080 RESID 48 (L): N 122.809 122.809 121.900 0.909 RESID 48 (L): HA 4.825 4.825 4.300 0.525 RESID 48 (L): CA 50.930 50.930 55.484 -4.554 RESID 48 (L): CB 41.655 41.655 42.743 -1.089 RESID 48 (L): H 8.754 8.754 7.947 0.807 RESID 49 (N): N 119.420 119.420 117.645 1.775 RESID 49 (N): HA 4.791 4.791 4.757 0.034 RESID 49 (N): CA 48.595 48.595 53.493 -4.898 RESID 49 (N): CB 36.735 36.735 40.482 -3.747 RESID 49 (N): H 8.757 8.757 8.528 0.229 RESID 50 (R): N 119.367 119.367 120.289 -0.922 RESID 50 (R): HA 4.026 4.026 4.229 -0.203 RESID 50 (R): CA 55.918 55.918 58.181 -2.263 RESID 50 (R): CB 27.194 27.194 29.899 -2.705 RESID 50 (R): H 8.618 8.618 8.715 -0.097 RESID 51 (D): N 116.650 116.650 116.827 -0.177 RESID 51 (D): HA 4.585 4.585 4.751 -0.166 RESID 51 (D): CA 51.280 51.280 52.929 -1.649 RESID 51 (D): CB 38.544 38.544 40.766 -2.222 RESID 51 (D): H 7.577 7.577 7.787 -0.210 RESID 52 (G): N 107.719 107.719 108.099 -0.380 RESID 52 (G): CA 43.341 43.341 45.634 -2.293 RESID 52 (G): H 8.171 8.171 8.213 -0.042 RESID 53 (K): N 119.174 119.174 118.635 0.539 RESID 53 (K): HA 4.419 4.419 4.483 -0.064 RESID 53 (K): CA 51.788 51.788 54.611 -2.823 RESID 53 (K): CB 30.976 30.976 30.434 0.542 RESID 53 (K): H 7.750 7.750 8.469 -0.719 RESID 54 (R): N 121.126 121.126 121.107 0.019 RESID 54 (R): HA 4.169 4.169 4.223 -0.054 RESID 54 (R): CA 54.949 54.949 57.610 -2.661 RESID 54 (R): CB 28.054 28.054 31.497 -3.443 RESID 54 (R): H 8.570 8.570 7.970 0.600 RESID 55 (R): N 121.856 121.856 114.534 7.322 RESID 55 (R): HA 4.041 4.041 4.426 -0.385 RESID 55 (R): CA 53.172 53.172 55.636 -2.465 RESID 55 (R): CB 29.692 29.692 31.749 -2.057 RESID 55 (R): H 8.352 8.352 8.122 0.230 RESID 56 (G): N 108.554 108.554 107.673 0.881 RESID 56 (G): CA 43.461 43.461 45.132 -1.671 RESID 56 (G): H 8.683 8.683 8.347 0.336 RESID 57 (D): N 117.136 117.136 120.805 -3.669 RESID 57 (D): HA 5.757 5.757 5.273 0.484 RESID 57 (D): CA 49.244 49.244 53.121 -3.877 RESID 57 (D): CB 41.265 41.265 44.024 -2.759 RESID 57 (D): H 8.018 8.018 7.945 0.073 RESID 58 (A): N 122.425 122.425 119.199 3.226 RESID 58 (A): HA 5.105 5.105 4.834 0.271 RESID 58 (A): CA 48.358 48.358 51.411 -3.053 RESID 58 (A): CB 19.444 19.444 22.495 -3.051 RESID 58 (A): H 9.137 9.137 8.045 1.092 RESID 59 (L): N 121.454 121.454 120.413 1.041 RESID 59 (L): HA 5.247 5.247 5.048 0.199 RESID 59 (L): CA 50.358 50.358 53.552 -3.194 RESID 59 (L): CB 42.166 42.166 44.733 -2.567 RESID 59 (L): H 8.604 8.604 8.690 -0.086 RESID 60 (I): N 123.974 123.974 120.528 3.446 RESID 60 (I): HA 4.838 4.838 4.722 0.116 RESID 60 (I): CA 57.384 57.384 58.943 -1.559 RESID 60 (I): CB 38.147 38.147 40.407 -2.260 RESID 60 (I): H 9.081 9.081 8.923 0.158 RESID 61 (E): N 126.177 126.177 126.631 -0.454 RESID 61 (E): HA 4.545 4.545 4.549 -0.004 RESID 61 (E): CA 52.464 52.464 56.380 -3.916 RESID 61 (E): CB 29.517 29.517 31.022 -1.505 RESID 61 (E): H 8.832 8.832 8.766 0.066 RESID 62 (M): N 121.191 121.191 125.627 -4.436 RESID 62 (M): HA 5.131 5.131 4.611 0.520 RESID 62 (M): CA 49.938 49.938 53.770 -3.832 RESID 62 (M): CB 30.874 30.874 35.086 -4.212 RESID 62 (M): H 8.854 8.854 8.730 0.124 RESID 63 (E): N 117.598 117.598 120.904 -3.306 RESID 63 (E): HA 4.071 4.071 4.178 -0.107 RESID 63 (E): CA 57.155 57.155 58.792 -1.637 RESID 63 (E): CB 28.080 28.080 30.460 -2.380 RESID 63 (E): H 8.092 8.092 8.562 -0.470 RESID 64 (S): N 109.627 109.627 109.333 0.294 RESID 64 (S): HA 4.113 4.113 3.296 0.817 RESID 64 (S): CA 54.607 54.607 56.484 -1.877 RESID 64 (S): CB 65.273 65.273 65.814 -0.541 RESID 64 (S): H 7.710 7.710 7.241 0.469 RESID 65 (E): N 121.394 121.394 121.035 0.359 RESID 65 (E): HA 3.485 3.485 3.944 -0.459 RESID 65 (E): CA 56.100 56.100 59.892 -3.792 RESID 65 (E): CB 26.282 26.282 29.741 -3.459 RESID 65 (E): H 8.364 8.364 8.021 0.343 RESID 66 (Q): N 118.987 118.987 117.338 1.649 RESID 66 (Q): HA 3.902 3.902 3.906 -0.004 RESID 66 (Q): CA 56.438 56.438 59.719 -3.281 RESID 66 (Q): CB 25.394 25.394 28.167 -2.773 RESID 66 (Q): H 7.979 7.979 8.487 -0.508 RESID 67 (D): N 118.539 118.539 118.339 0.200 RESID 67 (D): HA 4.334 4.334 4.405 -0.071 RESID 67 (D): CA 55.727 55.727 56.924 -1.197 RESID 67 (D): CB 41.607 41.607 40.570 1.037 RESID 67 (D): H 7.325 7.325 7.697 -0.372 RESID 68 (V): N 119.502 119.502 120.987 -1.485 RESID 68 (V): HA 3.175 3.175 3.587 -0.412 RESID 68 (V): CA 64.830 64.830 65.760 -0.930 RESID 68 (V): CB 28.834 28.834 31.613 -2.779 RESID 68 (V): H 7.165 7.165 7.346 -0.181 RESID 69 (Q): N 115.899 115.899 118.682 -2.783 RESID 69 (Q): HA 3.734 3.734 3.875 -0.141 RESID 69 (Q): CA 56.404 56.404 58.593 -2.189 RESID 69 (Q): CB 25.212 25.212 28.037 -2.825 RESID 69 (Q): H 7.718 7.718 8.480 -0.762 RESID 70 (K): N 118.403 118.403 117.869 0.534 RESID 70 (K): HA 3.928 3.928 3.971 -0.043 RESID 70 (K): CA 55.937 55.937 58.627 -2.690 RESID 70 (K): CB 29.946 29.946 31.883 -1.937 RESID 70 (K): H 7.767 7.767 7.563 0.204 RESID 71 (A): N 124.650 124.650 120.079 4.571 RESID 71 (A): HA 4.027 4.027 3.762 0.265 RESID 71 (A): CA 52.743 52.743 54.335 -1.592 RESID 71 (A): CB 16.114 16.114 18.414 -2.300 RESID 71 (A): H 8.160 8.160 6.915 1.245 RESID 72 (L): N 116.557 116.557 117.827 -1.270 RESID 72 (L): HA 3.794 3.794 3.990 -0.196 RESID 72 (L): CA 54.664 54.664 56.688 -2.024 RESID 72 (L): CB 38.833 38.833 41.126 -2.293 RESID 72 (L): H 8.055 8.055 7.889 0.166 RESID 73 (E): N 117.807 117.807 118.198 -0.391 RESID 73 (E): HA 4.090 4.090 4.065 0.025 RESID 73 (E): CA 55.462 55.462 58.955 -3.493 RESID 73 (E): CB 26.806 26.806 29.565 -2.759 RESID 73 (E): H 7.369 7.369 7.891 -0.522 RESID 74 (K): N 116.715 116.715 115.910 0.805 RESID 74 (K): HA 4.192 4.192 4.685 -0.493 RESID 74 (K): CA 51.741 51.741 55.081 -3.340 RESID 74 (K): CB 28.464 28.464 31.534 -3.070 RESID 74 (K): H 7.805 7.805 7.472 0.333 RESID 75 (H): N 117.177 117.177 118.666 -1.489 RESID 75 (H): HA 4.328 4.328 4.370 -0.042 RESID 75 (H): CA 55.811 55.811 58.439 -2.628 RESID 75 (H): CB 29.583 29.583 29.914 -0.331 RESID 75 (H): H 7.184 7.184 8.087 -0.903 RESID 76 (R): N 121.753 121.753 117.439 4.314 RESID 76 (R): HA 4.306 4.306 4.458 -0.152 RESID 76 (R): CA 55.719 55.719 54.929 0.790 RESID 76 (R): CB 33.288 33.288 30.207 3.081 RESID 76 (R): H 9.042 9.042 8.004 1.038 RESID 77 (M): N 117.206 117.206 120.007 -2.801 RESID 77 (M): HA 4.598 4.598 4.388 0.210 RESID 77 (M): CA 52.590 52.590 55.472 -2.882 RESID 77 (M): CB 31.234 31.234 33.628 -2.394 RESID 77 (M): H 7.835 7.835 7.766 0.069 RESID 78 (Y): N 117.960 117.960 118.399 -0.439 RESID 78 (Y): HA 4.602 4.602 4.255 0.347 RESID 78 (Y): CA 56.028 56.028 59.143 -3.115 RESID 78 (Y): CB 37.334 37.334 39.506 -2.172 RESID 78 (Y): H 8.359 8.359 8.312 0.047 RESID 79 (M): N 124.673 124.673 124.643 0.030 RESID 79 (M): HA 4.325 4.325 4.710 -0.385 RESID 79 (M): CA 52.338 52.338 53.233 -0.895 RESID 79 (M): CB 31.907 31.907 31.792 0.115 RESID 79 (M): H 8.642 8.642 8.703 -0.061 RESID 80 (G): N 115.191 115.191 114.888 0.303 RESID 80 (G): CA 44.426 44.426 46.914 -2.488 RESID 80 (G): H 8.709 8.709 8.567 0.142 RESID 81 (Q): N 121.981 121.981 121.249 0.732 RESID 81 (Q): HA 4.147 4.147 4.335 -0.188 RESID 81 (Q): CA 53.557 53.557 56.148 -2.591 RESID 81 (Q): CB 26.736 26.736 28.649 -1.913 RESID 81 (Q): H 8.598 8.598 8.417 0.181 RESID 82 (R): N 118.652 118.652 120.801 -2.149 RESID 82 (R): HA 4.500 4.500 4.764 -0.264 RESID 82 (R): CA 51.593 51.593 54.051 -2.458 RESID 82 (R): CB 29.507 29.507 32.359 -2.852 RESID 82 (R): H 7.660 7.660 8.241 -0.581 RESID 84 (V): N 125.216 125.216 122.282 2.934 RESID 84 (V): HA 4.318 4.318 4.410 -0.092 RESID 84 (V): CA 58.647 58.647 59.828 -1.181 RESID 84 (V): CB 31.015 31.015 35.549 -4.534 RESID 84 (V): H 8.222 8.222 7.910 0.312 RESID 86 (V): N 120.000 120.000 122.202 -2.202 RESID 86 (V): HA 4.807 4.807 4.754 0.053 RESID 86 (V): CA 58.928 58.928 61.544 -2.616 RESID 86 (V): CB 33.201 33.201 33.829 -0.628 RESID 87 (Y): N 120.377 120.377 123.988 -3.611 RESID 87 (Y): HA 4.624 4.624 4.864 -0.240 RESID 87 (Y): CA 53.444 53.444 56.581 -3.137 RESID 87 (Y): CB 40.105 40.105 43.472 -3.367 RESID 87 (Y): H 8.731 8.731 9.027 -0.296 RESID 88 (E): N 122.304 122.304 122.118 0.186 RESID 88 (E): HA 4.350 4.350 4.286 0.064 RESID 88 (E): CA 53.640 53.640 56.555 -2.915 RESID 88 (E): CB 28.430 28.430 30.348 -1.918 RESID 88 (E): H 8.873 8.873 8.553 0.320 RESID 89 (I): N 125.082 125.082 118.538 6.544 RESID 89 (I): HA 4.258 4.258 4.450 -0.192 RESID 89 (I): CA 55.831 55.831 58.911 -3.080 RESID 89 (I): CB 34.985 34.985 40.921 -5.936 RESID 89 (I): H 7.983 7.983 8.131 -0.148 RESID 90 (N): N 126.142 126.142 121.746 4.396 RESID 90 (N): HA 4.591 4.591 4.834 -0.243 RESID 90 (N): CA 50.615 50.615 52.544 -1.929 RESID 90 (N): CB 36.638 36.638 40.501 -3.863 RESID 90 (N): H 8.890 8.890 8.613 0.277 RESID 91 (N): N 121.333 121.333 120.458 0.875 RESID 91 (N): HA 4.296 4.296 4.331 -0.035 RESID 91 (N): CA 53.950 53.950 56.615 -2.665 RESID 91 (N): CB 36.305 36.305 38.429 -2.124 RESID 91 (N): H 8.867 8.867 9.005 -0.138 RESID 92 (E): N 117.848 117.848 118.501 -0.653 RESID 92 (E): HA 4.092 4.092 4.101 -0.009 RESID 92 (E): CA 55.551 55.551 58.728 -3.177 RESID 92 (E): CB 26.767 26.767 29.068 -2.301 RESID 92 (E): H 8.869 8.869 8.640 0.229 RESID 93 (D): N 118.819 118.819 117.198 1.621 RESID 93 (D): HA 4.652 4.652 4.748 -0.096 RESID 93 (D): CA 52.137 52.137 54.188 -2.051 RESID 93 (D): CB 39.522 39.522 41.705 -2.183 RESID 93 (D): H 7.965 7.965 7.865 0.100 RESID 94 (V): N 120.480 120.480 121.447 -0.967 RESID 94 (V): HA 3.274 3.274 3.624 -0.350 RESID 94 (V): CA 64.179 64.179 66.628 -2.449 RESID 94 (V): CB 29.477 29.477 31.502 -2.025 RESID 94 (V): H 7.406 7.406 7.175 0.231 RESID 95 (D): N 119.806 119.806 119.254 0.552 RESID 95 (D): HA 4.155 4.155 4.298 -0.143 RESID 95 (D): CA 55.216 55.216 57.781 -2.564 RESID 95 (D): CB 38.627 38.627 40.697 -2.070 RESID 95 (D): H 8.342 8.342 7.804 0.538 RESID 96 (A): N 119.946 119.946 120.868 -0.922 RESID 96 (A): HA 3.926 3.926 4.376 -0.450 RESID 96 (A): CA 52.140 52.140 53.959 -1.819 RESID 96 (A): CB 15.676 15.676 19.071 -3.395 RESID 96 (A): H 8.162 8.162 7.209 0.953 RESID 97 (L): N 119.391 119.391 120.575 -1.184 RESID 97 (L): HA 3.985 3.985 3.830 0.155 RESID 97 (L): CA 54.831 54.831 58.284 -3.453 RESID 97 (L): CB 39.438 39.438 41.935 -2.498 RESID 97 (L): H 7.679 7.679 8.678 -0.999 RESID 98 (M): N 118.055 118.055 116.525 1.530 RESID 98 (M): HA 4.128 4.128 4.257 -0.129 RESID 98 (M): CA 54.606 54.606 58.267 -3.661 RESID 98 (M): CB 27.902 27.902 32.176 -4.274 RESID 98 (M): H 8.504 8.504 7.905 0.599 RESID 99 (K): N 119.351 119.351 118.751 0.600 RESID 99 (K): HA 3.971 3.971 4.206 -0.235 RESID 99 (K): CA 56.301 56.301 58.455 -2.154 RESID 99 (K): CB 29.692 29.692 32.399 -2.707 RESID 99 (K): H 7.986 7.986 7.707 0.279 RESID 100 (S): N 114.964 114.964 117.845 -2.881 RESID 100 (S): HA 4.268 4.268 4.252 0.016 RESID 100 (S): CA 57.764 57.764 61.052 -3.288 RESID 100 (S): CB 60.753 60.753 63.374 -2.621 RESID 100 (S): H 7.711 7.711 7.890 -0.179 RESID 101 (L): N 120.679 120.679 119.436 1.243 RESID 101 (L): HA 4.160 4.160 4.309 -0.149 RESID 101 (L): CA 52.893 52.893 54.441 -1.548 RESID 101 (L): CB 39.541 39.541 40.740 -1.199 RESID 101 (L): H 7.405 7.405 7.546 -0.141 RESID 102 (Q): N 117.646 117.646 118.567 -0.921 RESID 102 (Q): HA 4.195 4.195 4.403 -0.208 RESID 102 (Q): CA 53.360 53.360 55.760 -2.400 RESID 102 (Q): CB 26.480 26.480 28.790 -2.309 RESID 102 (Q): H 7.588 7.588 7.581 0.007 RESID 103 (V): N 120.269 120.269 119.483 0.786 RESID 103 (V): HA 4.015 4.015 4.326 -0.311 RESID 103 (V): CA 59.755 59.755 62.351 -2.596 RESID 103 (V): CB 30.579 30.579 31.614 -1.035 RESID 103 (V): H 7.839 7.839 7.543 0.296 RESID 104 (K): N 125.201 125.201 126.836 -1.635 RESID 104 (K): HA 4.343 4.343 4.552 -0.209 RESID 104 (K): CA 53.348 53.348 56.439 -3.091 RESID 104 (K): CB 30.634 30.634 32.987 -2.353 RESID 104 (K): H 8.364 8.364 8.513 -0.149 RESID 105 (S): N 117.664 117.664 117.747 -0.083 RESID 105 (S): HA 4.401 4.401 4.731 -0.330 RESID 105 (S): CA 55.611 55.611 57.620 -2.009 RESID 105 (S): CB 61.286 61.286 63.971 -2.685 RESID 105 (S): H 8.354 8.354 8.689 -0.335 N HA C CA CB H RESID 3 (K): -0.034 ----- ----- -3.235 -2.144 -0.227 RESID 4 (L): 1.222 -0.180 ----- -2.648 -2.837 0.208 RESID 5 (E): 0.821 -0.302 ----- -1.972 -2.491 -0.299 RESID 6 (E): 3.804 -0.333 ----- -2.062 -3.875 0.475 RESID 7 (E): 0.272 -0.283 ----- -2.996 -3.409 -0.750 RESID 8 (V): 2.471 -0.209 ----- -1.586 -1.903 0.402 RESID 9 (D): 4.737 -0.096 ----- -2.214 -3.328 -0.005 RESID 10 (D): 0.581 -0.116 ----- -2.674 -0.203 -0.333 RESID 11 (V): -1.045 -0.241 ----- -2.704 -2.878 -0.092 RESID 12 (F): -0.955 -0.127 ----- -1.742 -0.474 0.016 RESID 13 (L): 2.574 -0.060 ----- -2.119 -1.472 1.143 RESID 14 (I): -1.897 0.167 ----- -3.985 -2.764 -0.410 RESID 15 (R): 3.290 0.013 ----- -3.018 -3.562 0.298 RESID 16 (A): 3.454 0.179 ----- -3.289 -4.288 0.245 RESID 17 (Q): 1.593 -0.129 ----- -2.353 -2.489 0.597 RESID 18 (G): 3.083 ----- ----- -2.879 ----- -0.197 RESID 19 (L): -2.144 -0.369 ----- -2.536 -3.889 0.714 RESID 20 (P): ----- -0.277 ----- -2.515 -3.162 ----- RESID 21 (W): 5.861 0.085 ----- -2.418 -2.722 0.554 RESID 22 (S): -7.937 -0.211 ----- -3.951 -0.583 0.434 RESID 23 (C): -2.870 -0.191 ----- -2.657 -3.803 -0.442 RESID 24 (T): 1.110 0.307 ----- -2.966 -14.956 0.812 RESID 25 (M): -2.951 0.130 ----- -3.232 -3.147 0.029 RESID 26 (E): 0.354 -0.185 ----- -2.745 -1.993 -0.278 RESID 27 (D): -0.430 -0.019 ----- -2.247 -1.573 0.250 RESID 28 (V): 0.950 -0.216 ----- -1.103 -2.408 -0.385 RESID 29 (L): -0.110 -0.260 ----- -2.288 -1.643 0.668 RESID 30 (N): -3.353 -0.081 ----- -3.587 -2.298 0.273 RESID 31 (F): 1.199 -0.027 ----- -1.986 -2.012 -0.100 RESID 32 (F): 0.132 -0.033 ----- -0.931 -2.509 -0.923 RESID 33 (S): -4.024 -0.172 ----- -2.433 -2.903 -0.955 RESID 34 (D): -1.887 -0.012 ----- -3.216 -3.249 0.104 RESID 35 (C): 1.937 -0.256 ----- -1.572 -2.913 0.263 RESID 36 (R): 2.924 -0.355 ----- -2.089 -5.347 0.015 RESID 37 (I): 2.836 -0.047 ----- -2.742 -3.082 -0.633 RESID 38 (R): 3.670 -0.281 ----- -2.845 -2.509 0.005 RESID 39 (N): -2.884 -0.153 ----- -2.613 -2.651 -0.067 RESID 40 (G): 0.676 ----- ----- -2.407 ----- -0.523 RESID 41 (E): 2.023 -0.605 ----- -0.760 -3.832 1.195 RESID 42 (N): -5.693 -0.139 ----- -3.228 -2.760 -0.612 RESID 43 (G): 3.267 ----- ----- -2.386 ----- 0.529 RESID 44 (I): -2.771 -0.555 ----- -4.664 -2.605 -0.745 RESID 45 (H): -4.540 0.147 ----- -4.916 -5.281 -0.674 RESID 46 (F): -0.259 -0.188 ----- 1.272 -3.803 0.940 RESID 47 (L): 6.651 -0.163 ----- -2.529 -2.094 -1.080 RESID 48 (L): 0.909 0.525 ----- -4.554 -1.089 0.807 RESID 49 (N): 1.775 0.034 ----- -4.898 -3.747 0.229 RESID 50 (R): -0.922 -0.203 ----- -2.263 -2.705 -0.097 RESID 51 (D): -0.177 -0.166 ----- -1.649 -2.222 -0.210 RESID 52 (G): -0.380 ----- ----- -2.293 ----- -0.042 RESID 53 (K): 0.539 -0.064 ----- -2.823 0.542 -0.719 RESID 54 (R): 0.019 -0.054 ----- -2.661 -3.443 0.600 RESID 55 (R): 7.322 -0.385 ----- -2.465 -2.057 0.230 RESID 56 (G): 0.881 ----- ----- -1.671 ----- 0.336 RESID 57 (D): -3.669 0.484 ----- -3.877 -2.759 0.073 RESID 58 (A): 3.226 0.271 ----- -3.053 -3.051 1.092 RESID 59 (L): 1.041 0.199 ----- -3.194 -2.567 -0.086 RESID 60 (I): 3.446 0.116 ----- -1.559 -2.260 0.158 RESID 61 (E): -0.454 -0.004 ----- -3.916 -1.505 0.066 RESID 62 (M): -4.436 0.520 ----- -3.832 -4.212 0.124 RESID 63 (E): -3.306 -0.107 ----- -1.637 -2.380 -0.470 RESID 64 (S): 0.294 0.817 ----- -1.877 -0.541 0.469 RESID 65 (E): 0.359 -0.459 ----- -3.792 -3.459 0.343 RESID 66 (Q): 1.649 -0.004 ----- -3.281 -2.773 -0.508 RESID 67 (D): 0.200 -0.071 ----- -1.197 1.037 -0.372 RESID 68 (V): -1.485 -0.412 ----- -0.930 -2.779 -0.181 RESID 69 (Q): -2.783 -0.141 ----- -2.189 -2.825 -0.762 RESID 70 (K): 0.534 -0.043 ----- -2.690 -1.937 0.204 RESID 71 (A): 4.571 0.265 ----- -1.592 -2.300 1.245 RESID 72 (L): -1.270 -0.196 ----- -2.024 -2.293 0.166 RESID 73 (E): -0.391 0.025 ----- -3.493 -2.759 -0.522 RESID 74 (K): 0.805 -0.493 ----- -3.340 -3.070 0.333 RESID 75 (H): -1.489 -0.042 ----- -2.628 -0.331 -0.903 RESID 76 (R): 4.314 -0.152 ----- 0.790 3.081 1.038 RESID 77 (M): -2.801 0.210 ----- -2.882 -2.394 0.069 RESID 78 (Y): -0.439 0.347 ----- -3.115 -2.172 0.047 RESID 79 (M): 0.030 -0.385 ----- -0.895 0.115 -0.061 RESID 80 (G): 0.303 ----- ----- -2.488 ----- 0.142 RESID 81 (Q): 0.732 -0.188 ----- -2.591 -1.913 0.181 RESID 82 (R): -2.149 -0.264 ----- -2.458 -2.852 -0.581 RESID 84 (V): 2.934 -0.092 ----- -1.181 -4.534 0.312 RESID 86 (V): -2.202 0.053 ----- -2.616 -0.628 ----- RESID 87 (Y): -3.611 -0.240 ----- -3.137 -3.367 -0.296 RESID 88 (E): 0.186 0.064 ----- -2.915 -1.918 0.320 RESID 89 (I): 6.544 -0.192 ----- -3.080 -5.936 -0.148 RESID 90 (N): 4.396 -0.243 ----- -1.929 -3.863 0.277 RESID 91 (N): 0.875 -0.035 ----- -2.665 -2.124 -0.138 RESID 92 (E): -0.653 -0.009 ----- -3.177 -2.301 0.229 RESID 93 (D): 1.621 -0.096 ----- -2.051 -2.183 0.100 RESID 94 (V): -0.967 -0.350 ----- -2.449 -2.025 0.231 RESID 95 (D): 0.552 -0.143 ----- -2.564 -2.070 0.538 RESID 96 (A): -0.922 -0.450 ----- -1.819 -3.395 0.953 RESID 97 (L): -1.184 0.155 ----- -3.453 -2.498 -0.999 RESID 98 (M): 1.530 -0.129 ----- -3.661 -4.274 0.599 RESID 99 (K): 0.600 -0.235 ----- -2.154 -2.707 0.279 RESID 100 (S): -2.881 0.016 ----- -3.288 -2.621 -0.179 RESID 101 (L): 1.243 -0.149 ----- -1.548 -1.199 -0.141 RESID 102 (Q): -0.921 -0.208 ----- -2.400 -2.309 0.007 RESID 103 (V): 0.786 -0.311 ----- -2.596 -1.035 0.296 RESID 104 (K): -1.635 -0.209 ----- -3.091 -2.353 -0.149 RESID 105 (S): -0.083 -0.330 ----- -2.009 -2.685 -0.335 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 101 Average Difference: -0.329 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 95 Average Difference: 0.100 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.715 ppm Count: 102 Average Difference: 2.532 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 3.210 ppm Count: 96 Average Difference: 2.634 +/- 1.844 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 100 Average Difference: -0.042 +/- 0.512 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.806 3.061 RESID 2 (S): HA 4.707 4.707 4.399 0.308 RESID 2 (S): CA 55.678 55.678 59.693 -4.015 RESID 2 (S): CB 61.009 61.009 63.535 -2.526 RESID 2 (S): H 8.195 8.195 8.107 0.088 RESID 3 (K): N 123.188 123.188 124.709 -1.521 RESID 3 (K): CA 53.708 53.708 56.355 -2.647 RESID 3 (K): CB 30.374 30.374 33.958 -3.584 RESID 3 (K): H 8.427 8.427 8.431 -0.004 RESID 4 (L): N 123.342 123.342 123.048 0.294 RESID 4 (L): HA 4.204 4.204 4.704 -0.500 RESID 4 (L): CA 52.990 52.990 54.597 -1.607 RESID 4 (L): CB 39.667 39.667 44.567 -4.900 RESID 4 (L): H 8.311 8.311 8.255 0.056 RESID 5 (E): N 120.431 120.431 119.606 0.825 RESID 5 (E): HA 4.157 4.157 4.408 -0.251 RESID 5 (E): CA 54.230 54.230 56.299 -2.069 RESID 5 (E): CB 27.847 27.847 30.760 -2.913 RESID 5 (E): H 8.321 8.321 8.752 -0.431 RESID 6 (E): N 120.027 120.027 120.655 -0.628 RESID 6 (E): HA 4.191 4.191 4.500 -0.309 RESID 6 (E): CA 53.842 53.842 55.906 -2.064 RESID 6 (E): CB 27.723 27.723 30.431 -2.708 RESID 6 (E): H 8.177 8.177 7.928 0.249 RESID 7 (E): N 121.663 121.663 120.964 0.699 RESID 7 (E): HA 4.191 4.191 4.585 -0.394 RESID 7 (E): CA 53.679 53.679 56.200 -2.521 RESID 7 (E): CB 27.548 27.548 29.535 -1.987 RESID 7 (E): H 8.228 8.228 8.668 -0.440 RESID 8 (V): N 120.733 120.733 119.441 1.292 RESID 8 (V): HA 4.086 4.086 4.359 -0.273 RESID 8 (V): CA 59.139 59.139 60.915 -1.776 RESID 8 (V): CB 30.700 30.700 33.151 -2.451 RESID 8 (V): H 8.102 8.102 7.661 0.441 RESID 9 (D): N 124.190 124.190 119.961 4.229 RESID 9 (D): HA 4.557 4.557 4.659 -0.102 RESID 9 (D): CA 51.180 51.180 53.834 -2.654 RESID 9 (D): CB 38.781 38.781 42.364 -3.583 RESID 9 (D): H 8.313 8.313 8.339 -0.026 RESID 10 (D): N 120.966 120.966 120.256 0.710 RESID 10 (D): HA 4.379 4.379 4.425 -0.046 RESID 10 (D): CA 51.555 51.555 54.071 -2.516 RESID 10 (D): CB 39.138 39.138 39.441 -0.303 RESID 10 (D): H 8.106 8.106 8.462 -0.356 RESID 11 (V): N 119.321 119.321 118.309 1.012 RESID 11 (V): HA 3.919 3.919 4.101 -0.182 RESID 11 (V): CA 58.721 58.721 61.514 -2.793 RESID 11 (V): CB 31.300 31.300 33.135 -1.835 RESID 11 (V): H 7.528 7.528 7.596 -0.068 RESID 12 (F): N 125.723 125.723 125.467 0.256 RESID 12 (F): HA 4.586 4.586 4.735 -0.149 RESID 12 (F): CA 53.764 53.764 55.785 -2.021 RESID 12 (F): CB 37.698 37.698 38.647 -0.949 RESID 12 (F): H 8.573 8.573 8.596 -0.023 RESID 13 (L): N 123.923 123.923 120.503 3.420 RESID 13 (L): HA 5.232 5.232 5.246 -0.014 RESID 13 (L): CA 51.361 51.361 53.296 -1.935 RESID 13 (L): CB 44.651 44.651 46.402 -1.751 RESID 13 (L): H 8.794 8.794 7.669 1.125 RESID 14 (I): N 114.563 114.563 114.856 -0.293 RESID 14 (I): HA 4.891 4.891 5.074 -0.183 RESID 14 (I): CA 55.381 55.381 58.898 -3.517 RESID 14 (I): CB 39.318 39.318 42.790 -3.472 RESID 14 (I): H 8.316 8.316 8.635 -0.319 RESID 15 (R): N 122.555 122.555 120.838 1.717 RESID 15 (R): HA 5.334 5.334 5.190 0.144 RESID 15 (R): CA 51.293 51.293 54.399 -3.106 RESID 15 (R): CB 31.850 31.850 34.809 -2.959 RESID 15 (R): H 9.231 9.231 9.088 0.143 RESID 16 (A): N 127.755 127.755 130.069 -2.314 RESID 16 (A): HA 5.696 5.696 5.000 0.696 RESID 16 (A): CA 46.775 46.775 50.576 -3.801 RESID 16 (A): CB 18.337 18.337 20.374 -2.037 RESID 16 (A): H 9.005 9.005 9.047 -0.042 RESID 17 (Q): N 121.076 121.076 125.177 -4.101 RESID 17 (Q): HA 5.135 5.135 4.744 0.391 RESID 17 (Q): CA 51.832 51.832 54.787 -2.955 RESID 17 (Q): CB 30.738 30.738 30.020 0.718 RESID 17 (Q): H 9.557 9.557 8.842 0.715 RESID 18 (G): N 110.950 110.950 105.879 5.071 RESID 18 (G): CA 42.822 42.822 45.426 -2.604 RESID 18 (G): H 8.294 8.294 8.427 -0.133 RESID 19 (L): N 118.809 118.809 120.949 -2.140 RESID 19 (L): HA 4.032 4.032 4.266 -0.234 RESID 19 (L): CA 50.705 50.705 53.664 -2.959 RESID 19 (L): CB 37.568 37.568 41.263 -3.695 RESID 19 (L): H 8.292 8.292 7.450 0.842 RESID 20 (P): HA 4.292 4.292 4.170 0.122 RESID 20 (P): CA 60.101 60.101 62.642 -2.541 RESID 20 (P): CB 29.199 29.199 32.308 -3.109 RESID 21 (W): N 124.383 124.383 120.353 4.030 RESID 21 (W): HA 4.690 4.690 4.469 0.221 RESID 21 (W): CA 56.237 56.237 58.663 -2.426 RESID 21 (W): CB 25.965 25.965 28.709 -2.744 RESID 21 (W): H 8.527 8.527 7.937 0.590 RESID 22 (S): N 109.532 109.532 117.345 -7.813 RESID 22 (S): HA 4.099 4.099 4.464 -0.365 RESID 22 (S): CA 54.162 54.162 58.581 -4.419 RESID 22 (S): CB 60.334 60.334 61.658 -1.324 RESID 22 (S): H 7.436 7.436 8.310 -0.874 RESID 23 (C): N 119.744 119.744 122.827 -3.083 RESID 23 (C): HA 4.466 4.466 4.339 0.127 RESID 23 (C): CA 55.975 55.975 60.214 -4.239 RESID 23 (C): CB 25.489 25.489 29.580 -4.091 RESID 23 (C): H 7.221 7.221 8.000 -0.779 RESID 24 (T): N 115.371 115.371 120.908 -5.537 RESID 24 (T): HA 4.697 4.697 4.663 0.034 RESID 24 (T): CA 57.172 57.172 61.544 -4.372 RESID 24 (T): CB 56.222 56.222 70.887 -14.665 RESID 24 (T): H 9.082 9.082 8.108 0.974 RESID 25 (M): N 118.539 118.539 121.441 -2.902 RESID 25 (M): HA 4.161 4.161 4.263 -0.102 RESID 25 (M): CA 57.241 57.241 59.032 -1.791 RESID 25 (M): CB 29.452 29.452 32.362 -2.910 RESID 25 (M): H 8.794 8.794 9.002 -0.208 RESID 26 (E): N 118.967 118.967 119.378 -0.411 RESID 26 (E): HA 3.802 3.802 4.036 -0.234 RESID 26 (E): CA 57.247 57.247 60.245 -2.998 RESID 26 (E): CB 26.663 26.663 28.765 -2.102 RESID 26 (E): H 8.462 8.462 8.680 -0.218 RESID 27 (D): N 118.711 118.711 119.667 -0.956 RESID 27 (D): HA 4.299 4.299 4.375 -0.076 RESID 27 (D): CA 55.071 55.071 57.157 -2.086 RESID 27 (D): CB 38.656 38.656 40.601 -1.945 RESID 27 (D): H 7.812 7.812 7.704 0.108 RESID 28 (V): N 120.825 120.825 119.964 0.861 RESID 28 (V): HA 3.444 3.444 3.724 -0.280 RESID 28 (V): CA 64.841 64.841 65.577 -0.736 RESID 28 (V): CB 29.052 29.052 31.764 -2.712 RESID 28 (V): H 7.528 7.528 7.296 0.232 RESID 29 (L): N 120.586 120.586 121.365 -0.779 RESID 29 (L): HA 3.778 3.778 3.888 -0.110 RESID 29 (L): CA 55.982 55.982 58.448 -2.466 RESID 29 (L): CB 38.954 38.954 41.744 -2.790 RESID 29 (L): H 8.399 8.399 8.405 -0.006 RESID 30 (N): N 114.059 114.059 116.827 -2.768 RESID 30 (N): HA 4.398 4.398 4.423 -0.025 RESID 30 (N): CA 52.480 52.480 56.461 -3.981 RESID 30 (N): CB 36.132 36.132 38.637 -2.505 RESID 30 (N): H 8.156 8.156 7.783 0.373 RESID 31 (F): N 123.816 123.816 122.514 1.302 RESID 31 (F): HA 4.127 4.127 4.033 0.094 RESID 31 (F): CA 58.819 58.819 61.097 -2.278 RESID 31 (F): CB 37.176 37.176 38.950 -1.774 RESID 31 (F): H 8.033 8.033 8.398 -0.365 RESID 32 (F): N 115.681 115.681 114.797 0.884 RESID 32 (F): HA 4.653 4.653 4.555 0.098 RESID 32 (F): CA 54.039 54.039 55.237 -1.198 RESID 32 (F): CB 35.047 35.047 37.205 -2.158 RESID 32 (F): H 7.622 7.622 8.341 -0.719 RESID 33 (S): N 113.797 113.797 117.527 -3.730 RESID 33 (S): HA 4.111 4.111 4.208 -0.097 RESID 33 (S): CA 59.041 59.041 61.665 -2.624 RESID 33 (S): CB 60.339 60.339 63.411 -3.072 RESID 33 (S): H 6.834 6.834 7.837 -1.003 RESID 34 (D): N 119.155 119.155 120.944 -1.789 RESID 34 (D): HA 4.581 4.581 4.775 -0.194 RESID 34 (D): CA 51.606 51.606 55.337 -3.731 RESID 34 (D): CB 37.727 37.727 41.481 -3.754 RESID 34 (D): H 8.717 8.717 8.562 0.155 RESID 35 (C): N 117.269 117.269 115.175 2.094 RESID 35 (C): HA 4.508 4.508 5.039 -0.531 RESID 35 (C): CA 54.961 54.961 55.429 -0.468 RESID 35 (C): CB 27.986 27.986 31.274 -3.288 RESID 35 (C): H 8.009 8.009 7.737 0.272 RESID 36 (R): N 123.980 123.980 121.197 2.783 RESID 36 (R): HA 4.289 4.289 4.633 -0.344 RESID 36 (R): CA 52.728 52.728 54.679 -1.951 RESID 36 (R): CB 26.279 26.279 30.395 -4.116 RESID 36 (R): H 8.666 8.666 8.541 0.125 RESID 37 (I): N 128.014 128.014 124.655 3.359 RESID 37 (I): HA 4.211 4.211 4.088 0.123 RESID 37 (I): CA 58.579 58.579 60.874 -2.295 RESID 37 (I): CB 36.026 36.026 39.400 -3.374 RESID 37 (I): H 8.084 8.084 8.594 -0.510 RESID 38 (R): N 133.264 133.264 124.280 8.984 RESID 38 (R): HA 3.845 3.845 4.302 -0.457 RESID 38 (R): CA 54.767 54.767 57.413 -2.646 RESID 38 (R): CB 27.829 27.829 31.090 -3.261 RESID 38 (R): H 8.662 8.662 8.501 0.161 RESID 39 (N): N 117.723 117.723 123.212 -5.489 RESID 39 (N): HA 4.182 4.182 4.387 -0.205 RESID 39 (N): CA 51.702 51.702 55.851 -4.149 RESID 39 (N): CB 34.846 34.846 37.587 -2.741 RESID 39 (N): H 8.992 8.992 9.154 -0.162 RESID 40 (G): N 108.314 108.314 107.535 0.779 RESID 40 (G): CA 44.283 44.283 45.252 -0.969 RESID 40 (G): H 7.949 7.949 8.282 -0.333 RESID 41 (E): N 124.398 124.398 119.169 5.229 RESID 41 (E): HA 3.812 3.812 4.409 -0.597 RESID 41 (E): CA 56.741 56.741 57.157 -0.416 RESID 41 (E): CB 26.718 26.718 30.439 -3.721 RESID 41 (E): H 9.235 9.235 8.459 0.776 RESID 42 (N): N 113.155 113.155 118.918 -5.763 RESID 42 (N): HA 4.507 4.507 4.693 -0.186 RESID 42 (N): CA 51.901 51.901 54.394 -2.493 RESID 42 (N): CB 36.065 36.065 38.319 -2.254 RESID 42 (N): H 7.523 7.523 8.452 -0.929 RESID 43 (G): N 109.898 109.898 106.636 3.262 RESID 43 (G): CA 42.561 42.561 45.135 -2.574 RESID 43 (G): H 8.131 8.131 8.150 -0.019 RESID 44 (I): N 119.116 119.116 121.514 -2.398 RESID 44 (I): HA 3.777 3.777 4.480 -0.703 RESID 44 (I): CA 58.280 58.280 61.679 -3.399 RESID 44 (I): CB 36.145 36.145 39.072 -2.927 RESID 44 (I): H 6.715 6.715 7.242 -0.527 RESID 45 (H): N 124.064 124.064 125.724 -1.660 RESID 45 (H): HA 4.883 4.883 4.721 0.162 RESID 45 (H): CA 49.681 49.681 54.903 -5.221 RESID 45 (H): CB 25.934 25.934 33.736 -7.802 RESID 45 (H): H 8.493 8.493 9.000 -0.507 RESID 46 (F): N 123.886 123.886 122.729 1.157 RESID 46 (F): HA 4.563 4.563 4.725 -0.162 RESID 46 (F): CA 57.122 57.122 56.680 0.442 RESID 46 (F): CB 36.299 36.299 40.506 -4.207 RESID 46 (F): H 9.014 9.014 7.853 1.161 RESID 47 (L): N 124.343 124.343 126.724 -2.381 RESID 47 (L): HA 4.504 4.504 4.411 0.093 RESID 47 (L): CA 51.885 51.885 54.657 -2.772 RESID 47 (L): CB 38.896 38.896 40.813 -1.917 RESID 47 (L): H 8.066 8.066 8.608 -0.542 RESID 48 (L): N 122.809 122.809 121.843 0.966 RESID 48 (L): HA 4.825 4.825 4.598 0.227 RESID 48 (L): CA 50.930 50.930 53.273 -2.344 RESID 48 (L): CB 41.655 41.655 44.960 -3.305 RESID 48 (L): H 8.754 8.754 7.825 0.929 RESID 49 (N): N 119.420 119.420 119.795 -0.375 RESID 49 (N): HA 4.791 4.791 4.706 0.085 RESID 49 (N): CA 48.595 48.595 52.027 -3.432 RESID 49 (N): CB 36.735 36.735 39.897 -3.162 RESID 49 (N): H 8.757 8.757 8.376 0.381 RESID 50 (R): N 119.367 119.367 118.890 0.477 RESID 50 (R): HA 4.026 4.026 4.146 -0.119 RESID 50 (R): CA 55.918 55.918 58.444 -2.526 RESID 50 (R): CB 27.194 27.194 29.390 -2.196 RESID 50 (R): H 8.618 8.618 8.439 0.179 RESID 51 (D): N 116.650 116.650 118.369 -1.719 RESID 51 (D): HA 4.585 4.585 4.825 -0.240 RESID 51 (D): CA 51.280 51.280 53.077 -1.797 RESID 51 (D): CB 38.544 38.544 41.072 -2.528 RESID 51 (D): H 7.577 7.577 8.230 -0.653 RESID 52 (G): N 107.719 107.719 108.755 -1.036 RESID 52 (G): CA 43.341 43.341 46.014 -2.673 RESID 52 (G): H 8.171 8.171 8.016 0.155 RESID 53 (K): N 119.174 119.174 120.330 -1.156 RESID 53 (K): HA 4.419 4.419 4.177 0.242 RESID 53 (K): CA 51.788 51.788 55.619 -3.831 RESID 53 (K): CB 30.976 30.976 29.688 1.288 RESID 53 (K): H 7.750 7.750 8.626 -0.876 RESID 54 (R): N 121.126 121.126 120.663 0.463 RESID 54 (R): HA 4.169 4.169 4.444 -0.275 RESID 54 (R): CA 54.949 54.949 56.800 -1.851 RESID 54 (R): CB 28.054 28.054 31.998 -3.944 RESID 54 (R): H 8.570 8.570 8.352 0.218 RESID 55 (R): N 121.856 121.856 118.515 3.341 RESID 55 (R): HA 4.041 4.041 4.690 -0.649 RESID 55 (R): CA 53.172 53.172 54.918 -1.746 RESID 55 (R): CB 29.692 29.692 32.162 -2.470 RESID 55 (R): H 8.352 8.352 8.364 -0.012 RESID 56 (G): N 108.554 108.554 110.089 -1.535 RESID 56 (G): CA 43.461 43.461 44.807 -1.346 RESID 56 (G): H 8.683 8.683 8.601 0.082 RESID 57 (D): N 117.136 117.136 123.354 -6.218 RESID 57 (D): HA 5.757 5.757 5.189 0.568 RESID 57 (D): CA 49.244 49.244 53.692 -4.448 RESID 57 (D): CB 41.265 41.265 44.244 -2.979 RESID 57 (D): H 8.018 8.018 8.146 -0.128 RESID 58 (A): N 122.425 122.425 123.311 -0.886 RESID 58 (A): HA 5.105 5.105 5.105 0.000 RESID 58 (A): CA 48.358 48.358 50.883 -2.526 RESID 58 (A): CB 19.444 19.444 22.354 -2.910 RESID 58 (A): H 9.137 9.137 8.453 0.684 RESID 59 (L): N 121.454 121.454 120.492 0.962 RESID 59 (L): HA 5.247 5.247 5.196 0.051 RESID 59 (L): CA 50.358 50.358 54.340 -3.982 RESID 59 (L): CB 42.166 42.166 46.370 -4.204 RESID 59 (L): H 8.604 8.604 8.222 0.382 RESID 60 (I): N 123.974 123.974 119.643 4.331 RESID 60 (I): HA 4.838 4.838 4.812 0.026 RESID 60 (I): CA 57.384 57.384 59.033 -1.649 RESID 60 (I): CB 38.147 38.147 41.314 -3.167 RESID 60 (I): H 9.081 9.081 8.927 0.154 RESID 61 (E): N 126.177 126.177 125.128 1.049 RESID 61 (E): HA 4.545 4.545 4.708 -0.163 RESID 61 (E): CA 52.464 52.464 55.153 -2.689 RESID 61 (E): CB 29.517 29.517 30.796 -1.279 RESID 61 (E): H 8.832 8.832 8.522 0.310 RESID 62 (M): N 121.191 121.191 125.839 -4.648 RESID 62 (M): HA 5.131 5.131 4.396 0.735 RESID 62 (M): CA 49.938 49.938 54.602 -4.664 RESID 62 (M): CB 30.874 30.874 33.732 -2.858 RESID 62 (M): H 8.854 8.854 8.540 0.314 RESID 63 (E): N 117.598 117.598 123.358 -5.760 RESID 63 (E): HA 4.071 4.071 4.181 -0.110 RESID 63 (E): CA 57.155 57.155 58.258 -1.103 RESID 63 (E): CB 28.080 28.080 30.642 -2.562 RESID 63 (E): H 8.092 8.092 8.724 -0.632 RESID 64 (S): N 109.627 109.627 110.034 -0.407 RESID 64 (S): HA 4.113 4.113 2.458 1.655 RESID 64 (S): CA 54.607 54.607 56.288 -1.681 RESID 64 (S): CB 65.273 65.273 65.537 -0.264 RESID 64 (S): H 7.710 7.710 7.059 0.651 RESID 65 (E): N 121.394 121.394 121.206 0.188 RESID 65 (E): HA 3.485 3.485 4.203 -0.718 RESID 65 (E): CA 56.100 56.100 59.165 -3.065 RESID 65 (E): CB 26.282 26.282 29.328 -3.046 RESID 65 (E): H 8.364 8.364 8.494 -0.130 RESID 66 (Q): N 118.987 118.987 118.971 0.016 RESID 66 (Q): HA 3.902 3.902 3.974 -0.072 RESID 66 (Q): CA 56.438 56.438 59.603 -3.165 RESID 66 (Q): CB 25.394 25.394 28.226 -2.832 RESID 66 (Q): H 7.979 7.979 8.490 -0.511 RESID 67 (D): N 118.539 118.539 117.341 1.198 RESID 67 (D): HA 4.334 4.334 4.498 -0.164 RESID 67 (D): CA 55.727 55.727 56.030 -0.303 RESID 67 (D): CB 41.607 41.607 40.925 0.682 RESID 67 (D): H 7.325 7.325 7.680 -0.355 RESID 68 (V): N 119.502 119.502 121.256 -1.754 RESID 68 (V): HA 3.175 3.175 3.486 -0.310 RESID 68 (V): CA 64.830 64.830 66.300 -1.470 RESID 68 (V): CB 28.834 28.834 31.701 -2.867 RESID 68 (V): H 7.165 7.165 7.251 -0.086 RESID 69 (Q): N 115.899 115.899 118.449 -2.550 RESID 69 (Q): HA 3.734 3.734 3.831 -0.097 RESID 69 (Q): CA 56.404 56.404 58.982 -2.578 RESID 69 (Q): CB 25.212 25.212 27.863 -2.651 RESID 69 (Q): H 7.718 7.718 8.021 -0.303 RESID 70 (K): N 118.403 118.403 117.579 0.824 RESID 70 (K): HA 3.928 3.928 3.985 -0.057 RESID 70 (K): CA 55.937 55.937 58.706 -2.769 RESID 70 (K): CB 29.946 29.946 32.067 -2.121 RESID 70 (K): H 7.767 7.767 7.507 0.260 RESID 71 (A): N 124.650 124.650 120.488 4.162 RESID 71 (A): HA 4.027 4.027 4.012 0.015 RESID 71 (A): CA 52.743 52.743 54.017 -1.274 RESID 71 (A): CB 16.114 16.114 18.306 -2.192 RESID 71 (A): H 8.160 8.160 7.204 0.956 RESID 72 (L): N 116.557 116.557 120.509 -3.952 RESID 72 (L): HA 3.794 3.794 3.818 -0.024 RESID 72 (L): CA 54.664 54.664 57.993 -3.329 RESID 72 (L): CB 38.833 38.833 41.338 -2.505 RESID 72 (L): H 8.055 8.055 8.292 -0.237 RESID 73 (E): N 117.807 117.807 117.901 -0.094 RESID 73 (E): HA 4.090 4.090 3.902 0.188 RESID 73 (E): CA 55.462 55.462 59.040 -3.578 RESID 73 (E): CB 26.806 26.806 28.997 -2.191 RESID 73 (E): H 7.369 7.369 8.281 -0.912 RESID 74 (K): N 116.715 116.715 117.791 -1.076 RESID 74 (K): HA 4.192 4.192 4.259 -0.067 RESID 74 (K): CA 51.741 51.741 57.047 -5.306 RESID 74 (K): CB 28.464 28.464 31.934 -3.470 RESID 74 (K): H 7.805 7.805 7.790 0.015 RESID 75 (H): N 117.177 117.177 116.368 0.809 RESID 75 (H): HA 4.328 4.328 4.581 -0.253 RESID 75 (H): CA 55.811 55.811 57.744 -1.933 RESID 75 (H): CB 29.583 29.583 29.296 0.287 RESID 75 (H): H 7.184 7.184 8.360 -1.176 RESID 76 (R): N 121.753 121.753 117.746 4.007 RESID 76 (R): HA 4.306 4.306 4.154 0.152 RESID 76 (R): CA 55.719 55.719 56.110 -0.391 RESID 76 (R): CB 33.288 33.288 31.152 2.136 RESID 76 (R): H 9.042 9.042 7.604 1.438 RESID 77 (M): N 117.206 117.206 118.134 -0.928 RESID 77 (M): HA 4.598 4.598 4.400 0.198 RESID 77 (M): CA 52.590 52.590 54.835 -2.245 RESID 77 (M): CB 31.234 31.234 33.642 -2.408 RESID 77 (M): H 7.835 7.835 7.714 0.121 RESID 78 (Y): N 117.960 117.960 115.833 2.127 RESID 78 (Y): HA 4.602 4.602 4.590 0.012 RESID 78 (Y): CA 56.028 56.028 54.465 1.563 RESID 78 (Y): CB 37.334 37.334 39.745 -2.411 RESID 78 (Y): H 8.359 8.359 8.236 0.123 RESID 79 (M): N 124.673 124.673 118.776 5.897 RESID 79 (M): HA 4.325 4.325 4.703 -0.378 RESID 79 (M): CA 52.338 52.338 54.768 -2.430 RESID 79 (M): CB 31.907 31.907 35.267 -3.360 RESID 79 (M): H 8.642 8.642 7.806 0.836 RESID 80 (G): N 115.191 115.191 108.546 6.645 RESID 80 (G): CA 44.426 44.426 47.153 -2.727 RESID 80 (G): H 8.709 8.709 8.732 -0.023 RESID 81 (Q): N 121.981 121.981 120.147 1.834 RESID 81 (Q): HA 4.147 4.147 4.237 -0.090 RESID 81 (Q): CA 53.557 53.557 55.320 -1.763 RESID 81 (Q): CB 26.736 26.736 29.946 -3.210 RESID 81 (Q): H 8.598 8.598 8.169 0.429 RESID 82 (R): N 118.652 118.652 120.294 -1.642 RESID 82 (R): HA 4.500 4.500 4.782 -0.282 RESID 82 (R): CA 51.593 51.593 55.856 -4.263 RESID 82 (R): CB 29.507 29.507 33.147 -3.640 RESID 82 (R): H 7.660 7.660 7.418 0.242 RESID 84 (V): N 125.216 125.216 122.796 2.420 RESID 84 (V): HA 4.318 4.318 4.441 -0.123 RESID 84 (V): CA 58.647 58.647 60.860 -2.213 RESID 84 (V): CB 31.015 31.015 33.221 -2.207 RESID 84 (V): H 8.222 8.222 8.578 -0.356 RESID 86 (V): N 120.000 120.000 124.447 -4.447 RESID 86 (V): HA 4.807 4.807 5.180 -0.373 RESID 86 (V): CA 58.928 58.928 60.607 -1.679 RESID 86 (V): CB 33.201 33.201 33.971 -0.770 RESID 87 (Y): N 120.377 120.377 125.235 -4.858 RESID 87 (Y): HA 4.624 4.624 4.818 -0.194 RESID 87 (Y): CA 53.444 53.444 57.405 -3.961 RESID 87 (Y): CB 40.105 40.105 43.192 -3.087 RESID 87 (Y): H 8.731 8.731 8.677 0.054 RESID 88 (E): N 122.304 122.304 120.789 1.515 RESID 88 (E): HA 4.350 4.350 4.784 -0.434 RESID 88 (E): CA 53.640 53.640 56.114 -2.474 RESID 88 (E): CB 28.430 28.430 31.080 -2.650 RESID 88 (E): H 8.873 8.873 8.678 0.195 RESID 89 (I): N 125.082 125.082 123.060 2.022 RESID 89 (I): HA 4.258 4.258 4.229 0.029 RESID 89 (I): CA 55.831 55.831 59.531 -3.700 RESID 89 (I): CB 34.985 34.985 38.311 -3.326 RESID 89 (I): H 7.983 7.983 8.199 -0.216 RESID 90 (N): N 126.142 126.142 121.385 4.757 RESID 90 (N): HA 4.591 4.591 4.848 -0.257 RESID 90 (N): CA 50.615 50.615 51.991 -1.376 RESID 90 (N): CB 36.638 36.638 40.471 -3.833 RESID 90 (N): H 8.890 8.890 8.314 0.576 RESID 91 (N): N 121.333 121.333 122.383 -1.050 RESID 91 (N): HA 4.296 4.296 4.322 -0.026 RESID 91 (N): CA 53.950 53.950 56.782 -2.832 RESID 91 (N): CB 36.305 36.305 38.675 -2.370 RESID 91 (N): H 8.867 8.867 9.034 -0.167 RESID 92 (E): N 117.848 117.848 116.768 1.080 RESID 92 (E): HA 4.092 4.092 4.076 0.016 RESID 92 (E): CA 55.551 55.551 58.568 -3.017 RESID 92 (E): CB 26.767 26.767 29.115 -2.348 RESID 92 (E): H 8.869 8.869 8.556 0.313 RESID 93 (D): N 118.819 118.819 117.493 1.326 RESID 93 (D): HA 4.652 4.652 4.821 -0.169 RESID 93 (D): CA 52.137 52.137 54.111 -1.974 RESID 93 (D): CB 39.522 39.522 41.668 -2.146 RESID 93 (D): H 7.965 7.965 8.103 -0.138 RESID 94 (V): N 120.480 120.480 120.390 0.090 RESID 94 (V): HA 3.274 3.274 3.875 -0.601 RESID 94 (V): CA 64.179 64.179 64.988 -0.809 RESID 94 (V): CB 29.477 29.477 32.883 -3.405 RESID 94 (V): H 7.406 7.406 7.793 -0.387 RESID 95 (D): N 119.806 119.806 120.553 -0.747 RESID 95 (D): HA 4.155 4.155 4.287 -0.132 RESID 95 (D): CA 55.216 55.216 57.708 -2.492 RESID 95 (D): CB 38.627 38.627 40.626 -1.999 RESID 95 (D): H 8.342 8.342 7.977 0.365 RESID 96 (A): N 119.946 119.946 121.402 -1.456 RESID 96 (A): HA 3.926 3.926 4.237 -0.311 RESID 96 (A): CA 52.140 52.140 54.427 -2.287 RESID 96 (A): CB 15.676 15.676 18.779 -3.103 RESID 96 (A): H 8.162 8.162 8.272 -0.110 RESID 97 (L): N 119.391 119.391 120.712 -1.321 RESID 97 (L): HA 3.985 3.985 4.028 -0.043 RESID 97 (L): CA 54.831 54.831 57.808 -2.977 RESID 97 (L): CB 39.438 39.438 41.197 -1.759 RESID 97 (L): H 7.679 7.679 7.496 0.183 RESID 98 (M): N 118.055 118.055 114.860 3.195 RESID 98 (M): HA 4.128 4.128 4.091 0.037 RESID 98 (M): CA 54.606 54.606 58.206 -3.600 RESID 98 (M): CB 27.902 27.902 31.792 -3.890 RESID 98 (M): H 8.504 8.504 7.791 0.713 RESID 99 (K): N 119.351 119.351 115.753 3.598 RESID 99 (K): HA 3.971 3.971 4.289 -0.318 RESID 99 (K): CA 56.301 56.301 57.614 -1.313 RESID 99 (K): CB 29.692 29.692 32.445 -2.753 RESID 99 (K): H 7.986 7.986 7.726 0.260 RESID 100 (S): N 114.964 114.964 116.459 -1.495 RESID 100 (S): HA 4.268 4.268 4.257 0.011 RESID 100 (S): CA 57.764 57.764 60.756 -2.992 RESID 100 (S): CB 60.753 60.753 63.281 -2.528 RESID 100 (S): H 7.711 7.711 7.884 -0.173 RESID 101 (L): N 120.679 120.679 118.107 2.572 RESID 101 (L): HA 4.160 4.160 4.450 -0.290 RESID 101 (L): CA 52.893 52.893 54.161 -1.268 RESID 101 (L): CB 39.541 39.541 41.984 -2.443 RESID 101 (L): H 7.405 7.405 7.180 0.225 RESID 102 (Q): N 117.646 117.646 119.918 -2.272 RESID 102 (Q): HA 4.195 4.195 4.302 -0.107 RESID 102 (Q): CA 53.360 53.360 55.896 -2.536 RESID 102 (Q): CB 26.480 26.480 27.222 -0.742 RESID 102 (Q): H 7.588 7.588 8.035 -0.447 RESID 103 (V): N 120.269 120.269 120.294 -0.025 RESID 103 (V): HA 4.015 4.015 4.273 -0.258 RESID 103 (V): CA 59.755 59.755 62.534 -2.779 RESID 103 (V): CB 30.579 30.579 31.721 -1.141 RESID 103 (V): H 7.839 7.839 7.906 -0.067 RESID 104 (K): N 125.201 125.201 125.037 0.164 RESID 104 (K): HA 4.343 4.343 4.657 -0.314 RESID 104 (K): CA 53.348 53.348 55.587 -2.239 RESID 104 (K): CB 30.634 30.634 34.028 -3.393 RESID 104 (K): H 8.364 8.364 8.203 0.161 RESID 105 (S): N 117.664 117.664 116.115 1.549 RESID 105 (S): HA 4.401 4.401 5.040 -0.639 RESID 105 (S): CA 55.611 55.611 57.743 -2.132 RESID 105 (S): CB 61.286 61.286 64.205 -2.919 RESID 105 (S): H 8.354 8.354 8.439 -0.085 N HA C CA CB H RESID 3 (K): -1.521 ----- ----- -2.647 -3.584 -0.004 RESID 4 (L): 0.294 -0.500 ----- -1.607 -4.900 0.056 RESID 5 (E): 0.825 -0.251 ----- -2.069 -2.913 -0.431 RESID 6 (E): -0.628 -0.309 ----- -2.064 -2.708 0.249 RESID 7 (E): 0.699 -0.394 ----- -2.521 -1.987 -0.440 RESID 8 (V): 1.292 -0.273 ----- -1.776 -2.451 0.441 RESID 9 (D): 4.229 -0.102 ----- -2.654 -3.583 -0.026 RESID 10 (D): 0.710 -0.046 ----- -2.516 -0.303 -0.356 RESID 11 (V): 1.012 -0.182 ----- -2.793 -1.835 -0.068 RESID 12 (F): 0.256 -0.149 ----- -2.021 -0.949 -0.023 RESID 13 (L): 3.420 -0.014 ----- -1.935 -1.751 1.125 RESID 14 (I): -0.293 -0.183 ----- -3.517 -3.472 -0.319 RESID 15 (R): 1.717 0.144 ----- -3.106 -2.959 0.143 RESID 16 (A): -2.314 0.696 ----- -3.801 -2.037 -0.042 RESID 17 (Q): -4.101 0.391 ----- -2.955 0.718 0.715 RESID 18 (G): 5.071 ----- ----- -2.604 ----- -0.133 RESID 19 (L): -2.140 -0.234 ----- -2.959 -3.695 0.842 RESID 20 (P): ----- 0.122 ----- -2.541 -3.109 ----- RESID 21 (W): 4.030 0.221 ----- -2.426 -2.744 0.590 RESID 22 (S): -7.813 -0.365 ----- -4.419 -1.324 -0.874 RESID 23 (C): -3.083 0.127 ----- -4.239 -4.091 -0.779 RESID 24 (T): -5.537 0.034 ----- -4.372 -14.665 0.974 RESID 25 (M): -2.902 -0.102 ----- -1.791 -2.910 -0.208 RESID 26 (E): -0.411 -0.234 ----- -2.998 -2.102 -0.218 RESID 27 (D): -0.956 -0.076 ----- -2.086 -1.945 0.108 RESID 28 (V): 0.861 -0.280 ----- -0.736 -2.712 0.232 RESID 29 (L): -0.779 -0.110 ----- -2.466 -2.790 -0.006 RESID 30 (N): -2.768 -0.025 ----- -3.981 -2.505 0.373 RESID 31 (F): 1.302 0.094 ----- -2.278 -1.774 -0.365 RESID 32 (F): 0.884 0.098 ----- -1.198 -2.158 -0.719 RESID 33 (S): -3.730 -0.097 ----- -2.624 -3.072 -1.003 RESID 34 (D): -1.789 -0.194 ----- -3.731 -3.754 0.155 RESID 35 (C): 2.094 -0.531 ----- -0.468 -3.288 0.272 RESID 36 (R): 2.783 -0.344 ----- -1.951 -4.116 0.125 RESID 37 (I): 3.359 0.123 ----- -2.295 -3.374 -0.510 RESID 38 (R): 8.984 -0.457 ----- -2.646 -3.261 0.161 RESID 39 (N): -5.489 -0.205 ----- -4.149 -2.741 -0.162 RESID 40 (G): 0.779 ----- ----- -0.969 ----- -0.333 RESID 41 (E): 5.229 -0.597 ----- -0.416 -3.721 0.776 RESID 42 (N): -5.763 -0.186 ----- -2.493 -2.254 -0.929 RESID 43 (G): 3.262 ----- ----- -2.574 ----- -0.019 RESID 44 (I): -2.398 -0.703 ----- -3.399 -2.927 -0.527 RESID 45 (H): -1.660 0.162 ----- -5.221 -7.802 -0.507 RESID 46 (F): 1.157 -0.162 ----- 0.442 -4.207 1.161 RESID 47 (L): -2.381 0.093 ----- -2.772 -1.917 -0.542 RESID 48 (L): 0.966 0.227 ----- -2.344 -3.305 0.929 RESID 49 (N): -0.375 0.085 ----- -3.432 -3.162 0.381 RESID 50 (R): 0.477 -0.119 ----- -2.526 -2.196 0.179 RESID 51 (D): -1.719 -0.240 ----- -1.797 -2.528 -0.653 RESID 52 (G): -1.036 ----- ----- -2.673 ----- 0.155 RESID 53 (K): -1.156 0.242 ----- -3.831 1.288 -0.876 RESID 54 (R): 0.463 -0.275 ----- -1.851 -3.944 0.218 RESID 55 (R): 3.341 -0.649 ----- -1.746 -2.470 -0.012 RESID 56 (G): -1.535 ----- ----- -1.346 ----- 0.082 RESID 57 (D): -6.218 0.568 ----- -4.448 -2.979 -0.128 RESID 58 (A): -0.886 0.000 ----- -2.526 -2.910 0.684 RESID 59 (L): 0.962 0.051 ----- -3.982 -4.204 0.382 RESID 60 (I): 4.331 0.026 ----- -1.649 -3.167 0.154 RESID 61 (E): 1.049 -0.163 ----- -2.689 -1.279 0.310 RESID 62 (M): -4.648 0.735 ----- -4.664 -2.858 0.314 RESID 63 (E): -5.760 -0.110 ----- -1.103 -2.562 -0.632 RESID 64 (S): -0.407 1.655 ----- -1.681 -0.264 0.651 RESID 65 (E): 0.188 -0.718 ----- -3.065 -3.046 -0.130 RESID 66 (Q): 0.016 -0.072 ----- -3.165 -2.832 -0.511 RESID 67 (D): 1.198 -0.164 ----- -0.303 0.682 -0.355 RESID 68 (V): -1.754 -0.310 ----- -1.470 -2.867 -0.086 RESID 69 (Q): -2.550 -0.097 ----- -2.578 -2.651 -0.303 RESID 70 (K): 0.824 -0.057 ----- -2.769 -2.121 0.260 RESID 71 (A): 4.162 0.015 ----- -1.274 -2.192 0.956 RESID 72 (L): -3.952 -0.024 ----- -3.329 -2.505 -0.237 RESID 73 (E): -0.094 0.188 ----- -3.578 -2.191 -0.912 RESID 74 (K): -1.076 -0.067 ----- -5.306 -3.470 0.015 RESID 75 (H): 0.809 -0.253 ----- -1.933 0.287 -1.176 RESID 76 (R): 4.007 0.152 ----- -0.391 2.136 1.438 RESID 77 (M): -0.928 0.198 ----- -2.245 -2.408 0.121 RESID 78 (Y): 2.127 0.012 ----- 1.563 -2.411 0.123 RESID 79 (M): 5.897 -0.378 ----- -2.430 -3.360 0.836 RESID 80 (G): 6.645 ----- ----- -2.727 ----- -0.023 RESID 81 (Q): 1.834 -0.090 ----- -1.763 -3.210 0.429 RESID 82 (R): -1.642 -0.282 ----- -4.263 -3.640 0.242 RESID 84 (V): 2.420 -0.123 ----- -2.213 -2.207 -0.356 RESID 86 (V): -4.447 -0.373 ----- -1.679 -0.770 ----- RESID 87 (Y): -4.858 -0.194 ----- -3.961 -3.087 0.054 RESID 88 (E): 1.515 -0.434 ----- -2.474 -2.650 0.195 RESID 89 (I): 2.022 0.029 ----- -3.700 -3.326 -0.216 RESID 90 (N): 4.757 -0.257 ----- -1.376 -3.833 0.576 RESID 91 (N): -1.050 -0.026 ----- -2.832 -2.370 -0.167 RESID 92 (E): 1.080 0.016 ----- -3.017 -2.348 0.313 RESID 93 (D): 1.326 -0.169 ----- -1.974 -2.146 -0.138 RESID 94 (V): 0.090 -0.601 ----- -0.809 -3.405 -0.387 RESID 95 (D): -0.747 -0.132 ----- -2.492 -1.999 0.365 RESID 96 (A): -1.456 -0.311 ----- -2.287 -3.103 -0.110 RESID 97 (L): -1.321 -0.043 ----- -2.977 -1.759 0.183 RESID 98 (M): 3.195 0.037 ----- -3.600 -3.890 0.713 RESID 99 (K): 3.598 -0.318 ----- -1.313 -2.753 0.260 RESID 100 (S): -1.495 0.011 ----- -2.992 -2.528 -0.173 RESID 101 (L): 2.572 -0.290 ----- -1.268 -2.443 0.225 RESID 102 (Q): -2.272 -0.107 ----- -2.536 -0.742 -0.447 RESID 103 (V): -0.025 -0.258 ----- -2.779 -1.141 -0.067 RESID 104 (K): 0.164 -0.314 ----- -2.239 -3.393 0.161 RESID 105 (S): 1.549 -0.639 ----- -2.132 -2.919 -0.085 DATA CS_STAT_INFO N RMS: 2.974 ppm Count: 101 Average Difference: -0.089 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 95 Average Difference: 0.096 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.747 ppm Count: 102 Average Difference: 2.493 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 3.224 ppm Count: 96 Average Difference: 2.681 +/- 1.800 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 100 Average Difference: -0.028 +/- 0.501 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.618 3.249 RESID 2 (S): HA 4.707 4.707 4.652 0.055 RESID 2 (S): CA 55.678 55.678 58.651 -2.973 RESID 2 (S): CB 61.009 61.009 65.793 -4.784 RESID 2 (S): H 8.195 8.195 8.700 -0.505 RESID 3 (K): N 123.188 123.188 120.237 2.951 RESID 3 (K): CA 53.708 53.708 55.878 -2.170 RESID 3 (K): CB 30.374 30.374 32.992 -2.618 RESID 3 (K): H 8.427 8.427 8.574 -0.147 RESID 4 (L): N 123.342 123.342 122.596 0.746 RESID 4 (L): HA 4.204 4.204 4.327 -0.123 RESID 4 (L): CA 52.990 52.990 56.438 -3.448 RESID 4 (L): CB 39.667 39.667 42.829 -3.162 RESID 4 (L): H 8.311 8.311 8.159 0.152 RESID 5 (E): N 120.431 120.431 120.519 -0.088 RESID 5 (E): HA 4.157 4.157 4.505 -0.348 RESID 5 (E): CA 54.230 54.230 56.175 -1.945 RESID 5 (E): CB 27.847 27.847 29.615 -1.768 RESID 5 (E): H 8.321 8.321 8.924 -0.603 RESID 6 (E): N 120.027 120.027 119.349 0.678 RESID 6 (E): HA 4.191 4.191 4.532 -0.341 RESID 6 (E): CA 53.842 53.842 55.376 -1.534 RESID 6 (E): CB 27.723 27.723 31.482 -3.759 RESID 6 (E): H 8.177 8.177 7.962 0.215 RESID 7 (E): N 121.663 121.663 118.575 3.088 RESID 7 (E): HA 4.191 4.191 4.517 -0.326 RESID 7 (E): CA 53.679 53.679 56.035 -2.356 RESID 7 (E): CB 27.548 27.548 29.660 -2.112 RESID 7 (E): H 8.228 8.228 8.382 -0.154 RESID 8 (V): N 120.733 120.733 117.725 3.008 RESID 8 (V): HA 4.086 4.086 4.311 -0.225 RESID 8 (V): CA 59.139 59.139 61.175 -2.036 RESID 8 (V): CB 30.700 30.700 33.049 -2.349 RESID 8 (V): H 8.102 8.102 7.597 0.505 RESID 9 (D): N 124.190 124.190 119.723 4.467 RESID 9 (D): HA 4.557 4.557 4.625 -0.068 RESID 9 (D): CA 51.180 51.180 54.253 -3.073 RESID 9 (D): CB 38.781 38.781 42.256 -3.475 RESID 9 (D): H 8.313 8.313 8.381 -0.068 RESID 10 (D): N 120.966 120.966 119.575 1.391 RESID 10 (D): HA 4.379 4.379 4.434 -0.055 RESID 10 (D): CA 51.555 51.555 54.169 -2.614 RESID 10 (D): CB 39.138 39.138 39.901 -0.763 RESID 10 (D): H 8.106 8.106 8.466 -0.360 RESID 11 (V): N 119.321 119.321 119.289 0.032 RESID 11 (V): HA 3.919 3.919 3.886 0.033 RESID 11 (V): CA 58.721 58.721 61.969 -3.248 RESID 11 (V): CB 31.300 31.300 32.479 -1.179 RESID 11 (V): H 7.528 7.528 7.290 0.238 RESID 12 (F): N 125.723 125.723 124.249 1.474 RESID 12 (F): HA 4.586 4.586 4.780 -0.194 RESID 12 (F): CA 53.764 53.764 55.459 -1.694 RESID 12 (F): CB 37.698 37.698 38.087 -0.390 RESID 12 (F): H 8.573 8.573 8.477 0.096 RESID 13 (L): N 123.923 123.923 120.367 3.556 RESID 13 (L): HA 5.232 5.232 4.870 0.362 RESID 13 (L): CA 51.361 51.361 53.788 -2.426 RESID 13 (L): CB 44.651 44.651 46.128 -1.477 RESID 13 (L): H 8.794 8.794 7.760 1.034 RESID 14 (I): N 114.563 114.563 114.934 -0.371 RESID 14 (I): HA 4.891 4.891 4.946 -0.055 RESID 14 (I): CA 55.381 55.381 59.157 -3.776 RESID 14 (I): CB 39.318 39.318 42.454 -3.136 RESID 14 (I): H 8.316 8.316 7.983 0.333 RESID 15 (R): N 122.555 122.555 121.766 0.789 RESID 15 (R): HA 5.334 5.334 5.008 0.326 RESID 15 (R): CA 51.293 51.293 54.977 -3.684 RESID 15 (R): CB 31.850 31.850 33.511 -1.661 RESID 15 (R): H 9.231 9.231 8.736 0.495 RESID 16 (A): N 127.755 127.755 124.648 3.107 RESID 16 (A): HA 5.696 5.696 5.305 0.391 RESID 16 (A): CA 46.775 46.775 49.936 -3.161 RESID 16 (A): CB 18.337 18.337 22.926 -4.589 RESID 16 (A): H 9.005 9.005 8.716 0.289 RESID 17 (Q): N 121.076 121.076 119.394 1.682 RESID 17 (Q): HA 5.135 5.135 5.329 -0.194 RESID 17 (Q): CA 51.832 51.832 54.039 -2.207 RESID 17 (Q): CB 30.738 30.738 32.225 -1.488 RESID 17 (Q): H 9.557 9.557 8.134 1.423 RESID 18 (G): N 110.950 110.950 107.599 3.351 RESID 18 (G): CA 42.822 42.822 45.119 -2.297 RESID 18 (G): H 8.294 8.294 8.529 -0.235 RESID 19 (L): N 118.809 118.809 121.411 -2.602 RESID 19 (L): HA 4.032 4.032 4.457 -0.425 RESID 19 (L): CA 50.705 50.705 53.113 -2.408 RESID 19 (L): CB 37.568 37.568 41.510 -3.942 RESID 19 (L): H 8.292 8.292 7.684 0.608 RESID 20 (P): HA 4.292 4.292 4.699 -0.407 RESID 20 (P): CA 60.101 60.101 62.301 -2.200 RESID 20 (P): CB 29.199 29.199 32.914 -3.715 RESID 21 (W): N 124.383 124.383 118.376 6.007 RESID 21 (W): HA 4.690 4.690 4.383 0.307 RESID 21 (W): CA 56.237 56.237 57.856 -1.619 RESID 21 (W): CB 25.965 25.965 28.670 -2.705 RESID 21 (W): H 8.527 8.527 8.553 -0.026 RESID 22 (S): N 109.532 109.532 113.171 -3.639 RESID 22 (S): HA 4.099 4.099 4.371 -0.272 RESID 22 (S): CA 54.162 54.162 56.580 -2.418 RESID 22 (S): CB 60.334 60.334 62.349 -2.015 RESID 22 (S): H 7.436 7.436 7.582 -0.146 RESID 23 (C): N 119.744 119.744 121.879 -2.135 RESID 23 (C): HA 4.466 4.466 4.337 0.129 RESID 23 (C): CA 55.975 55.975 58.149 -2.174 RESID 23 (C): CB 25.489 25.489 28.493 -3.004 RESID 23 (C): H 7.221 7.221 8.039 -0.818 RESID 24 (T): N 115.371 115.371 114.734 0.637 RESID 24 (T): HA 4.697 4.697 4.508 0.189 RESID 24 (T): CA 57.172 57.172 60.811 -3.639 RESID 24 (T): CB 56.222 56.222 71.500 -15.278 RESID 24 (T): H 9.082 9.082 7.925 1.157 RESID 25 (M): N 118.539 118.539 121.555 -3.016 RESID 25 (M): HA 4.161 4.161 4.261 -0.100 RESID 25 (M): CA 57.241 57.241 59.588 -2.347 RESID 25 (M): CB 29.452 29.452 32.657 -3.205 RESID 25 (M): H 8.794 8.794 8.826 -0.032 RESID 26 (E): N 118.967 118.967 119.996 -1.029 RESID 26 (E): HA 3.802 3.802 4.044 -0.242 RESID 26 (E): CA 57.247 57.247 60.326 -3.079 RESID 26 (E): CB 26.663 26.663 28.799 -2.136 RESID 26 (E): H 8.462 8.462 8.614 -0.152 RESID 27 (D): N 118.711 118.711 119.235 -0.524 RESID 27 (D): HA 4.299 4.299 4.363 -0.064 RESID 27 (D): CA 55.071 55.071 57.949 -2.878 RESID 27 (D): CB 38.656 38.656 40.421 -1.765 RESID 27 (D): H 7.812 7.812 8.446 -0.634 RESID 28 (V): N 120.825 120.825 120.229 0.596 RESID 28 (V): HA 3.444 3.444 3.785 -0.341 RESID 28 (V): CA 64.841 64.841 65.554 -0.713 RESID 28 (V): CB 29.052 29.052 31.981 -2.929 RESID 28 (V): H 7.528 7.528 7.353 0.175 RESID 29 (L): N 120.586 120.586 120.149 0.437 RESID 29 (L): HA 3.778 3.778 3.994 -0.216 RESID 29 (L): CA 55.982 55.982 58.140 -2.158 RESID 29 (L): CB 38.954 38.954 41.824 -2.870 RESID 29 (L): H 8.399 8.399 8.142 0.257 RESID 30 (N): N 114.059 114.059 116.743 -2.684 RESID 30 (N): HA 4.398 4.398 4.444 -0.046 RESID 30 (N): CA 52.480 52.480 56.337 -3.857 RESID 30 (N): CB 36.132 36.132 38.690 -2.558 RESID 30 (N): H 8.156 8.156 7.905 0.251 RESID 31 (F): N 123.816 123.816 121.040 2.776 RESID 31 (F): HA 4.127 4.127 4.110 0.017 RESID 31 (F): CA 58.819 58.819 59.923 -1.104 RESID 31 (F): CB 37.176 37.176 39.096 -1.920 RESID 31 (F): H 8.033 8.033 8.089 -0.056 RESID 32 (F): N 115.681 115.681 114.302 1.379 RESID 32 (F): HA 4.653 4.653 4.528 0.125 RESID 32 (F): CA 54.039 54.039 55.198 -1.159 RESID 32 (F): CB 35.047 35.047 38.027 -2.980 RESID 32 (F): H 7.622 7.622 7.614 0.008 RESID 33 (S): N 113.797 113.797 116.500 -2.703 RESID 33 (S): HA 4.111 4.111 4.241 -0.130 RESID 33 (S): CA 59.041 59.041 60.579 -1.538 RESID 33 (S): CB 60.339 60.339 63.328 -2.989 RESID 33 (S): H 6.834 6.834 7.568 -0.734 RESID 34 (D): N 119.155 119.155 120.679 -1.524 RESID 34 (D): HA 4.581 4.581 4.765 -0.184 RESID 34 (D): CA 51.606 51.606 53.570 -1.964 RESID 34 (D): CB 37.727 37.727 40.351 -2.624 RESID 34 (D): H 8.717 8.717 8.038 0.679 RESID 35 (C): N 117.269 117.269 117.677 -0.408 RESID 35 (C): HA 4.508 4.508 5.092 -0.584 RESID 35 (C): CA 54.961 54.961 56.853 -1.893 RESID 35 (C): CB 27.986 27.986 31.643 -3.657 RESID 35 (C): H 8.009 8.009 8.021 -0.012 RESID 36 (R): N 123.980 123.980 123.024 0.956 RESID 36 (R): HA 4.289 4.289 4.656 -0.367 RESID 36 (R): CA 52.728 52.728 54.231 -1.503 RESID 36 (R): CB 26.279 26.279 30.514 -4.235 RESID 36 (R): H 8.666 8.666 8.528 0.138 RESID 37 (I): N 128.014 128.014 123.750 4.264 RESID 37 (I): HA 4.211 4.211 3.904 0.307 RESID 37 (I): CA 58.579 58.579 62.280 -3.701 RESID 37 (I): CB 36.026 36.026 38.435 -2.409 RESID 37 (I): H 8.084 8.084 8.528 -0.444 RESID 38 (R): N 133.264 133.264 126.419 6.845 RESID 38 (R): HA 3.845 3.845 4.139 -0.294 RESID 38 (R): CA 54.767 54.767 57.037 -2.270 RESID 38 (R): CB 27.829 27.829 31.218 -3.389 RESID 38 (R): H 8.662 8.662 8.705 -0.043 RESID 39 (N): N 117.723 117.723 120.477 -2.754 RESID 39 (N): HA 4.182 4.182 4.394 -0.212 RESID 39 (N): CA 51.702 51.702 54.341 -2.639 RESID 39 (N): CB 34.846 34.846 37.196 -2.350 RESID 39 (N): H 8.992 8.992 9.337 -0.345 RESID 40 (G): N 108.314 108.314 107.556 0.758 RESID 40 (G): CA 44.283 44.283 46.824 -2.541 RESID 40 (G): H 7.949 7.949 7.922 0.027 RESID 41 (E): N 124.398 124.398 121.907 2.491 RESID 41 (E): HA 3.812 3.812 4.437 -0.625 RESID 41 (E): CA 56.741 56.741 56.486 0.255 RESID 41 (E): CB 26.718 26.718 31.109 -4.391 RESID 41 (E): H 9.235 9.235 8.147 1.088 RESID 42 (N): N 113.155 113.155 119.671 -6.516 RESID 42 (N): HA 4.507 4.507 4.795 -0.288 RESID 42 (N): CA 51.901 51.901 53.769 -1.868 RESID 42 (N): CB 36.065 36.065 38.601 -2.536 RESID 42 (N): H 7.523 7.523 8.179 -0.656 RESID 43 (G): N 109.898 109.898 105.598 4.300 RESID 43 (G): CA 42.561 42.561 44.697 -2.136 RESID 43 (G): H 8.131 8.131 8.060 0.071 RESID 44 (I): N 119.116 119.116 122.868 -3.752 RESID 44 (I): HA 3.777 3.777 4.472 -0.695 RESID 44 (I): CA 58.280 58.280 62.836 -4.556 RESID 44 (I): CB 36.145 36.145 38.744 -2.599 RESID 44 (I): H 6.715 6.715 7.266 -0.551 RESID 45 (H): N 124.064 124.064 125.919 -1.855 RESID 45 (H): HA 4.883 4.883 4.671 0.212 RESID 45 (H): CA 49.681 49.681 55.331 -5.650 RESID 45 (H): CB 25.934 25.934 33.913 -7.979 RESID 45 (H): H 8.493 8.493 9.195 -0.702 RESID 46 (F): N 123.886 123.886 121.406 2.480 RESID 46 (F): HA 4.563 4.563 4.886 -0.323 RESID 46 (F): CA 57.122 57.122 56.509 0.613 RESID 46 (F): CB 36.299 36.299 40.836 -4.537 RESID 46 (F): H 9.014 9.014 7.474 1.540 RESID 47 (L): N 124.343 124.343 126.149 -1.806 RESID 47 (L): HA 4.504 4.504 4.561 -0.057 RESID 47 (L): CA 51.885 51.885 54.232 -2.347 RESID 47 (L): CB 38.896 38.896 40.777 -1.881 RESID 47 (L): H 8.066 8.066 9.083 -1.017 RESID 48 (L): N 122.809 122.809 123.338 -0.529 RESID 48 (L): HA 4.825 4.825 4.631 0.194 RESID 48 (L): CA 50.930 50.930 53.602 -2.672 RESID 48 (L): CB 41.655 41.655 43.839 -2.184 RESID 48 (L): H 8.754 8.754 7.651 1.103 RESID 49 (N): N 119.420 119.420 118.493 0.927 RESID 49 (N): HA 4.791 4.791 4.837 -0.046 RESID 49 (N): CA 48.595 48.595 52.958 -4.363 RESID 49 (N): CB 36.735 36.735 39.534 -2.799 RESID 49 (N): H 8.757 8.757 8.228 0.529 RESID 50 (R): N 119.367 119.367 118.308 1.059 RESID 50 (R): HA 4.026 4.026 4.123 -0.097 RESID 50 (R): CA 55.918 55.918 58.348 -2.430 RESID 50 (R): CB 27.194 27.194 29.480 -2.286 RESID 50 (R): H 8.618 8.618 8.774 -0.156 RESID 51 (D): N 116.650 116.650 117.084 -0.434 RESID 51 (D): HA 4.585 4.585 4.680 -0.095 RESID 51 (D): CA 51.280 51.280 52.846 -1.566 RESID 51 (D): CB 38.544 38.544 40.861 -2.317 RESID 51 (D): H 7.577 7.577 7.683 -0.106 RESID 52 (G): N 107.719 107.719 108.611 -0.892 RESID 52 (G): CA 43.341 43.341 45.842 -2.501 RESID 52 (G): H 8.171 8.171 8.134 0.037 RESID 53 (K): N 119.174 119.174 119.155 0.019 RESID 53 (K): HA 4.419 4.419 4.651 -0.232 RESID 53 (K): CA 51.788 51.788 55.061 -3.273 RESID 53 (K): CB 30.976 30.976 31.983 -1.007 RESID 53 (K): H 7.750 7.750 7.968 -0.218 RESID 54 (R): N 121.126 121.126 122.040 -0.914 RESID 54 (R): HA 4.169 4.169 4.434 -0.265 RESID 54 (R): CA 54.949 54.949 57.055 -2.106 RESID 54 (R): CB 28.054 28.054 32.012 -3.958 RESID 54 (R): H 8.570 8.570 8.499 0.071 RESID 55 (R): N 121.856 121.856 118.385 3.471 RESID 55 (R): HA 4.041 4.041 4.633 -0.592 RESID 55 (R): CA 53.172 53.172 55.200 -2.028 RESID 55 (R): CB 29.692 29.692 32.858 -3.166 RESID 55 (R): H 8.352 8.352 8.033 0.319 RESID 56 (G): N 108.554 108.554 111.727 -3.173 RESID 56 (G): CA 43.461 43.461 44.775 -1.314 RESID 56 (G): H 8.683 8.683 8.747 -0.064 RESID 57 (D): N 117.136 117.136 120.553 -3.417 RESID 57 (D): HA 5.757 5.757 5.437 0.320 RESID 57 (D): CA 49.244 49.244 52.276 -3.032 RESID 57 (D): CB 41.265 41.265 44.092 -2.827 RESID 57 (D): H 8.018 8.018 7.660 0.358 RESID 58 (A): N 122.425 122.425 119.706 2.719 RESID 58 (A): HA 5.105 5.105 4.857 0.248 RESID 58 (A): CA 48.358 48.358 51.403 -3.045 RESID 58 (A): CB 19.444 19.444 22.523 -3.079 RESID 58 (A): H 9.137 9.137 8.686 0.451 RESID 59 (L): N 121.454 121.454 119.256 2.198 RESID 59 (L): HA 5.247 5.247 5.239 0.008 RESID 59 (L): CA 50.358 50.358 53.284 -2.926 RESID 59 (L): CB 42.166 42.166 46.800 -4.634 RESID 59 (L): H 8.604 8.604 8.805 -0.201 RESID 60 (I): N 123.974 123.974 120.450 3.524 RESID 60 (I): HA 4.838 4.838 4.780 0.058 RESID 60 (I): CA 57.384 57.384 58.407 -1.023 RESID 60 (I): CB 38.147 38.147 41.410 -3.264 RESID 60 (I): H 9.081 9.081 8.206 0.875 RESID 61 (E): N 126.177 126.177 124.357 1.820 RESID 61 (E): HA 4.545 4.545 4.632 -0.087 RESID 61 (E): CA 52.464 52.464 55.433 -2.969 RESID 61 (E): CB 29.517 29.517 30.736 -1.219 RESID 61 (E): H 8.832 8.832 8.483 0.349 RESID 62 (M): N 121.191 121.191 126.123 -4.932 RESID 62 (M): HA 5.131 5.131 4.585 0.546 RESID 62 (M): CA 49.938 49.938 53.922 -3.984 RESID 62 (M): CB 30.874 30.874 34.402 -3.528 RESID 62 (M): H 8.854 8.854 8.067 0.787 RESID 63 (E): N 117.598 117.598 123.423 -5.825 RESID 63 (E): HA 4.071 4.071 4.155 -0.084 RESID 63 (E): CA 57.155 57.155 59.028 -1.873 RESID 63 (E): CB 28.080 28.080 30.639 -2.559 RESID 63 (E): H 8.092 8.092 8.641 -0.549 RESID 64 (S): N 109.627 109.627 108.968 0.659 RESID 64 (S): HA 4.113 4.113 3.313 0.800 RESID 64 (S): CA 54.607 54.607 56.763 -2.156 RESID 64 (S): CB 65.273 65.273 65.755 -0.482 RESID 64 (S): H 7.710 7.710 7.426 0.284 RESID 65 (E): N 121.394 121.394 121.610 -0.216 RESID 65 (E): HA 3.485 3.485 3.928 -0.443 RESID 65 (E): CA 56.100 56.100 60.039 -3.939 RESID 65 (E): CB 26.282 26.282 29.614 -3.332 RESID 65 (E): H 8.364 8.364 8.291 0.073 RESID 66 (Q): N 118.987 118.987 117.765 1.222 RESID 66 (Q): HA 3.902 3.902 3.987 -0.085 RESID 66 (Q): CA 56.438 56.438 59.148 -2.710 RESID 66 (Q): CB 25.394 25.394 28.102 -2.708 RESID 66 (Q): H 7.979 7.979 8.473 -0.494 RESID 67 (D): N 118.539 118.539 117.302 1.237 RESID 67 (D): HA 4.334 4.334 4.593 -0.259 RESID 67 (D): CA 55.727 55.727 56.094 -0.367 RESID 67 (D): CB 41.607 41.607 41.151 0.456 RESID 67 (D): H 7.325 7.325 7.805 -0.480 RESID 68 (V): N 119.502 119.502 121.503 -2.001 RESID 68 (V): HA 3.175 3.175 3.558 -0.383 RESID 68 (V): CA 64.830 64.830 66.131 -1.301 RESID 68 (V): CB 28.834 28.834 31.901 -3.067 RESID 68 (V): H 7.165 7.165 6.993 0.172 RESID 69 (Q): N 115.899 115.899 118.395 -2.496 RESID 69 (Q): HA 3.734 3.734 3.897 -0.163 RESID 69 (Q): CA 56.404 56.404 58.998 -2.594 RESID 69 (Q): CB 25.212 25.212 27.949 -2.737 RESID 69 (Q): H 7.718 7.718 8.443 -0.725 RESID 70 (K): N 118.403 118.403 116.887 1.516 RESID 70 (K): HA 3.928 3.928 4.028 -0.100 RESID 70 (K): CA 55.937 55.937 59.170 -3.233 RESID 70 (K): CB 29.946 29.946 32.290 -2.344 RESID 70 (K): H 7.767 7.767 7.604 0.163 RESID 71 (A): N 124.650 124.650 119.870 4.780 RESID 71 (A): HA 4.027 4.027 4.364 -0.337 RESID 71 (A): CA 52.743 52.743 53.867 -1.124 RESID 71 (A): CB 16.114 16.114 18.952 -2.838 RESID 71 (A): H 8.160 8.160 7.431 0.729 RESID 72 (L): N 116.557 116.557 120.700 -4.143 RESID 72 (L): HA 3.794 3.794 3.998 -0.204 RESID 72 (L): CA 54.664 54.664 58.187 -3.523 RESID 72 (L): CB 38.833 38.833 41.349 -2.516 RESID 72 (L): H 8.055 8.055 8.248 -0.193 RESID 73 (E): N 117.807 117.807 118.150 -0.343 RESID 73 (E): HA 4.090 4.090 4.053 0.037 RESID 73 (E): CA 55.462 55.462 59.521 -4.059 RESID 73 (E): CB 26.806 26.806 29.341 -2.535 RESID 73 (E): H 7.369 7.369 8.399 -1.030 RESID 74 (K): N 116.715 116.715 116.411 0.304 RESID 74 (K): HA 4.192 4.192 4.524 -0.332 RESID 74 (K): CA 51.741 51.741 54.728 -2.987 RESID 74 (K): CB 28.464 28.464 31.405 -2.941 RESID 74 (K): H 7.805 7.805 7.818 -0.013 RESID 75 (H): N 117.177 117.177 118.571 -1.394 RESID 75 (H): HA 4.328 4.328 4.265 0.063 RESID 75 (H): CA 55.811 55.811 59.285 -3.474 RESID 75 (H): CB 29.583 29.583 29.418 0.166 RESID 75 (H): H 7.184 7.184 7.964 -0.780 RESID 76 (R): N 121.753 121.753 117.135 4.618 RESID 76 (R): HA 4.306 4.306 4.253 0.053 RESID 76 (R): CA 55.719 55.719 54.839 0.880 RESID 76 (R): CB 33.288 33.288 30.511 2.777 RESID 76 (R): H 9.042 9.042 7.669 1.373 RESID 77 (M): N 117.206 117.206 120.922 -3.716 RESID 77 (M): HA 4.598 4.598 4.318 0.280 RESID 77 (M): CA 52.590 52.590 56.451 -3.861 RESID 77 (M): CB 31.234 31.234 33.366 -2.132 RESID 77 (M): H 7.835 7.835 7.614 0.221 RESID 78 (Y): N 117.960 117.960 118.229 -0.269 RESID 78 (Y): HA 4.602 4.602 4.551 0.051 RESID 78 (Y): CA 56.028 56.028 56.172 -0.145 RESID 78 (Y): CB 37.334 37.334 40.214 -2.880 RESID 78 (Y): H 8.359 8.359 8.189 0.170 RESID 79 (M): N 124.673 124.673 122.588 2.085 RESID 79 (M): HA 4.325 4.325 4.561 -0.236 RESID 79 (M): CA 52.338 52.338 54.638 -2.300 RESID 79 (M): CB 31.907 31.907 32.378 -0.471 RESID 79 (M): H 8.642 8.642 8.569 0.073 RESID 80 (G): N 115.191 115.191 115.682 -0.491 RESID 80 (G): CA 44.426 44.426 46.590 -2.164 RESID 80 (G): H 8.709 8.709 8.913 -0.204 RESID 81 (Q): N 121.981 121.981 121.197 0.784 RESID 81 (Q): HA 4.147 4.147 4.615 -0.468 RESID 81 (Q): CA 53.557 53.557 55.523 -1.966 RESID 81 (Q): CB 26.736 26.736 30.537 -3.801 RESID 81 (Q): H 8.598 8.598 8.196 0.402 RESID 82 (R): N 118.652 118.652 120.418 -1.766 RESID 82 (R): HA 4.500 4.500 4.412 0.088 RESID 82 (R): CA 51.593 51.593 54.170 -2.577 RESID 82 (R): CB 29.507 29.507 32.077 -2.570 RESID 82 (R): H 7.660 7.660 7.203 0.457 RESID 84 (V): N 125.216 125.216 126.549 -1.333 RESID 84 (V): HA 4.318 4.318 4.219 0.099 RESID 84 (V): CA 58.647 58.647 61.987 -3.340 RESID 84 (V): CB 31.015 31.015 32.317 -1.302 RESID 84 (V): H 8.222 8.222 7.259 0.963 RESID 86 (V): N 120.000 120.000 118.859 1.141 RESID 86 (V): HA 4.807 4.807 4.733 0.074 RESID 86 (V): CA 58.928 58.928 61.057 -2.129 RESID 86 (V): CB 33.201 33.201 34.810 -1.609 RESID 87 (Y): N 120.377 120.377 123.879 -3.502 RESID 87 (Y): HA 4.624 4.624 4.828 -0.204 RESID 87 (Y): CA 53.444 53.444 56.865 -3.421 RESID 87 (Y): CB 40.105 40.105 43.528 -3.423 RESID 87 (Y): H 8.731 8.731 8.439 0.292 RESID 88 (E): N 122.304 122.304 120.738 1.566 RESID 88 (E): HA 4.350 4.350 4.613 -0.263 RESID 88 (E): CA 53.640 53.640 56.390 -2.750 RESID 88 (E): CB 28.430 28.430 30.518 -2.088 RESID 88 (E): H 8.873 8.873 8.696 0.177 RESID 89 (I): N 125.082 125.082 120.770 4.312 RESID 89 (I): HA 4.258 4.258 4.188 0.070 RESID 89 (I): CA 55.831 55.831 59.645 -3.814 RESID 89 (I): CB 34.985 34.985 37.986 -3.001 RESID 89 (I): H 7.983 7.983 8.191 -0.208 RESID 90 (N): N 126.142 126.142 122.899 3.243 RESID 90 (N): HA 4.591 4.591 4.849 -0.258 RESID 90 (N): CA 50.615 50.615 52.598 -1.983 RESID 90 (N): CB 36.638 36.638 40.355 -3.717 RESID 90 (N): H 8.890 8.890 8.514 0.376 RESID 91 (N): N 121.333 121.333 122.254 -0.921 RESID 91 (N): HA 4.296 4.296 4.262 0.034 RESID 91 (N): CA 53.950 53.950 56.269 -2.319 RESID 91 (N): CB 36.305 36.305 38.111 -1.806 RESID 91 (N): H 8.867 8.867 8.989 -0.122 RESID 92 (E): N 117.848 117.848 117.298 0.550 RESID 92 (E): HA 4.092 4.092 4.075 0.017 RESID 92 (E): CA 55.551 55.551 58.632 -3.081 RESID 92 (E): CB 26.767 26.767 28.886 -2.119 RESID 92 (E): H 8.869 8.869 8.567 0.302 RESID 93 (D): N 118.819 118.819 118.203 0.616 RESID 93 (D): HA 4.652 4.652 4.796 -0.144 RESID 93 (D): CA 52.137 52.137 54.001 -1.864 RESID 93 (D): CB 39.522 39.522 41.979 -2.457 RESID 93 (D): H 7.965 7.965 8.099 -0.134 RESID 94 (V): N 120.480 120.480 119.495 0.985 RESID 94 (V): HA 3.274 3.274 4.157 -0.883 RESID 94 (V): CA 64.179 64.179 63.874 0.305 RESID 94 (V): CB 29.477 29.477 33.374 -3.897 RESID 94 (V): H 7.406 7.406 7.774 -0.368 RESID 95 (D): N 119.806 119.806 121.419 -1.613 RESID 95 (D): HA 4.155 4.155 4.275 -0.120 RESID 95 (D): CA 55.216 55.216 57.848 -2.632 RESID 95 (D): CB 38.627 38.627 40.790 -2.163 RESID 95 (D): H 8.342 8.342 7.683 0.659 RESID 96 (A): N 119.946 119.946 119.874 0.072 RESID 96 (A): HA 3.926 3.926 4.130 -0.204 RESID 96 (A): CA 52.140 52.140 54.155 -2.015 RESID 96 (A): CB 15.676 15.676 18.714 -3.038 RESID 96 (A): H 8.162 8.162 8.368 -0.206 RESID 97 (L): N 119.391 119.391 120.112 -0.721 RESID 97 (L): HA 3.985 3.985 3.973 0.012 RESID 97 (L): CA 54.831 54.831 57.650 -2.819 RESID 97 (L): CB 39.438 39.438 42.035 -2.598 RESID 97 (L): H 7.679 7.679 7.717 -0.038 RESID 98 (M): N 118.055 118.055 113.919 4.136 RESID 98 (M): HA 4.128 4.128 4.178 -0.050 RESID 98 (M): CA 54.606 54.606 57.975 -3.369 RESID 98 (M): CB 27.902 27.902 31.911 -4.009 RESID 98 (M): H 8.504 8.504 7.886 0.618 RESID 99 (K): N 119.351 119.351 116.685 2.666 RESID 99 (K): HA 3.971 3.971 4.464 -0.493 RESID 99 (K): CA 56.301 56.301 57.637 -1.336 RESID 99 (K): CB 29.692 29.692 32.745 -3.053 RESID 99 (K): H 7.986 7.986 7.548 0.438 RESID 100 (S): N 114.964 114.964 114.754 0.210 RESID 100 (S): HA 4.268 4.268 4.364 -0.096 RESID 100 (S): CA 57.764 57.764 60.318 -2.554 RESID 100 (S): CB 60.753 60.753 63.701 -2.948 RESID 100 (S): H 7.711 7.711 8.175 -0.464 RESID 101 (L): N 120.679 120.679 120.688 -0.009 RESID 101 (L): HA 4.160 4.160 4.605 -0.445 RESID 101 (L): CA 52.893 52.893 53.930 -1.037 RESID 101 (L): CB 39.541 39.541 41.436 -1.895 RESID 101 (L): H 7.405 7.405 7.038 0.367 RESID 102 (Q): N 117.646 117.646 119.739 -2.093 RESID 102 (Q): HA 4.195 4.195 4.466 -0.271 RESID 102 (Q): CA 53.360 53.360 55.586 -2.226 RESID 102 (Q): CB 26.480 26.480 27.639 -1.159 RESID 102 (Q): H 7.588 7.588 8.177 -0.589 RESID 103 (V): N 120.269 120.269 119.759 0.510 RESID 103 (V): HA 4.015 4.015 4.286 -0.271 RESID 103 (V): CA 59.755 59.755 61.962 -2.207 RESID 103 (V): CB 30.579 30.579 32.134 -1.555 RESID 103 (V): H 7.839 7.839 7.989 -0.150 RESID 104 (K): N 125.201 125.201 125.602 -0.401 RESID 104 (K): HA 4.343 4.343 4.614 -0.271 RESID 104 (K): CA 53.348 53.348 55.889 -2.541 RESID 104 (K): CB 30.634 30.634 33.512 -2.878 RESID 104 (K): H 8.364 8.364 8.335 0.029 RESID 105 (S): N 117.664 117.664 117.914 -0.250 RESID 105 (S): HA 4.401 4.401 4.686 -0.285 RESID 105 (S): CA 55.611 55.611 58.062 -2.451 RESID 105 (S): CB 61.286 61.286 64.641 -3.354 RESID 105 (S): H 8.354 8.354 8.309 0.045 N HA C CA CB H RESID 3 (K): 2.951 ----- ----- -2.170 -2.618 -0.147 RESID 4 (L): 0.746 -0.123 ----- -3.448 -3.162 0.152 RESID 5 (E): -0.088 -0.348 ----- -1.945 -1.768 -0.603 RESID 6 (E): 0.678 -0.341 ----- -1.534 -3.759 0.215 RESID 7 (E): 3.088 -0.326 ----- -2.356 -2.112 -0.154 RESID 8 (V): 3.008 -0.225 ----- -2.036 -2.349 0.505 RESID 9 (D): 4.467 -0.068 ----- -3.073 -3.475 -0.068 RESID 10 (D): 1.391 -0.055 ----- -2.614 -0.763 -0.360 RESID 11 (V): 0.032 0.033 ----- -3.248 -1.179 0.238 RESID 12 (F): 1.474 -0.194 ----- -1.694 -0.390 0.096 RESID 13 (L): 3.556 0.362 ----- -2.426 -1.477 1.034 RESID 14 (I): -0.371 -0.055 ----- -3.776 -3.136 0.333 RESID 15 (R): 0.789 0.326 ----- -3.684 -1.661 0.495 RESID 16 (A): 3.107 0.391 ----- -3.161 -4.589 0.289 RESID 17 (Q): 1.682 -0.194 ----- -2.207 -1.488 1.423 RESID 18 (G): 3.351 ----- ----- -2.297 ----- -0.235 RESID 19 (L): -2.602 -0.425 ----- -2.408 -3.942 0.608 RESID 20 (P): ----- -0.407 ----- -2.200 -3.715 ----- RESID 21 (W): 6.007 0.307 ----- -1.619 -2.705 -0.026 RESID 22 (S): -3.639 -0.272 ----- -2.418 -2.015 -0.146 RESID 23 (C): -2.135 0.129 ----- -2.174 -3.004 -0.818 RESID 24 (T): 0.637 0.189 ----- -3.639 -15.278 1.157 RESID 25 (M): -3.016 -0.100 ----- -2.347 -3.205 -0.032 RESID 26 (E): -1.029 -0.242 ----- -3.079 -2.136 -0.152 RESID 27 (D): -0.524 -0.064 ----- -2.878 -1.765 -0.634 RESID 28 (V): 0.596 -0.341 ----- -0.713 -2.929 0.175 RESID 29 (L): 0.437 -0.216 ----- -2.158 -2.870 0.257 RESID 30 (N): -2.684 -0.046 ----- -3.857 -2.558 0.251 RESID 31 (F): 2.776 0.017 ----- -1.104 -1.920 -0.056 RESID 32 (F): 1.379 0.125 ----- -1.159 -2.980 0.008 RESID 33 (S): -2.703 -0.130 ----- -1.538 -2.989 -0.734 RESID 34 (D): -1.524 -0.184 ----- -1.964 -2.624 0.679 RESID 35 (C): -0.408 -0.584 ----- -1.893 -3.657 -0.012 RESID 36 (R): 0.956 -0.367 ----- -1.503 -4.235 0.138 RESID 37 (I): 4.264 0.307 ----- -3.701 -2.409 -0.444 RESID 38 (R): 6.845 -0.294 ----- -2.270 -3.389 -0.043 RESID 39 (N): -2.754 -0.212 ----- -2.639 -2.350 -0.345 RESID 40 (G): 0.758 ----- ----- -2.541 ----- 0.027 RESID 41 (E): 2.491 -0.625 ----- 0.255 -4.391 1.088 RESID 42 (N): -6.516 -0.288 ----- -1.868 -2.536 -0.656 RESID 43 (G): 4.300 ----- ----- -2.136 ----- 0.071 RESID 44 (I): -3.752 -0.695 ----- -4.556 -2.599 -0.551 RESID 45 (H): -1.855 0.212 ----- -5.650 -7.979 -0.702 RESID 46 (F): 2.480 -0.323 ----- 0.613 -4.537 1.540 RESID 47 (L): -1.806 -0.057 ----- -2.347 -1.881 -1.017 RESID 48 (L): -0.529 0.194 ----- -2.672 -2.184 1.103 RESID 49 (N): 0.927 -0.046 ----- -4.363 -2.799 0.529 RESID 50 (R): 1.059 -0.097 ----- -2.430 -2.286 -0.156 RESID 51 (D): -0.434 -0.095 ----- -1.566 -2.317 -0.106 RESID 52 (G): -0.892 ----- ----- -2.501 ----- 0.037 RESID 53 (K): 0.019 -0.232 ----- -3.273 -1.007 -0.218 RESID 54 (R): -0.914 -0.265 ----- -2.106 -3.958 0.071 RESID 55 (R): 3.471 -0.592 ----- -2.028 -3.166 0.319 RESID 56 (G): -3.173 ----- ----- -1.314 ----- -0.064 RESID 57 (D): -3.417 0.320 ----- -3.032 -2.827 0.358 RESID 58 (A): 2.719 0.248 ----- -3.045 -3.079 0.451 RESID 59 (L): 2.198 0.008 ----- -2.926 -4.634 -0.201 RESID 60 (I): 3.524 0.058 ----- -1.023 -3.264 0.875 RESID 61 (E): 1.820 -0.087 ----- -2.969 -1.219 0.349 RESID 62 (M): -4.932 0.546 ----- -3.984 -3.528 0.787 RESID 63 (E): -5.825 -0.084 ----- -1.873 -2.559 -0.549 RESID 64 (S): 0.659 0.800 ----- -2.156 -0.482 0.284 RESID 65 (E): -0.216 -0.443 ----- -3.939 -3.332 0.073 RESID 66 (Q): 1.222 -0.085 ----- -2.710 -2.708 -0.494 RESID 67 (D): 1.237 -0.259 ----- -0.367 0.456 -0.480 RESID 68 (V): -2.001 -0.383 ----- -1.301 -3.067 0.172 RESID 69 (Q): -2.496 -0.163 ----- -2.594 -2.737 -0.725 RESID 70 (K): 1.516 -0.100 ----- -3.233 -2.344 0.163 RESID 71 (A): 4.780 -0.337 ----- -1.124 -2.838 0.729 RESID 72 (L): -4.143 -0.204 ----- -3.523 -2.516 -0.193 RESID 73 (E): -0.343 0.037 ----- -4.059 -2.535 -1.030 RESID 74 (K): 0.304 -0.332 ----- -2.987 -2.941 -0.013 RESID 75 (H): -1.394 0.063 ----- -3.474 0.166 -0.780 RESID 76 (R): 4.618 0.053 ----- 0.880 2.777 1.373 RESID 77 (M): -3.716 0.280 ----- -3.861 -2.132 0.221 RESID 78 (Y): -0.269 0.051 ----- -0.145 -2.880 0.170 RESID 79 (M): 2.085 -0.236 ----- -2.300 -0.471 0.073 RESID 80 (G): -0.491 ----- ----- -2.164 ----- -0.204 RESID 81 (Q): 0.784 -0.468 ----- -1.966 -3.801 0.402 RESID 82 (R): -1.766 0.088 ----- -2.577 -2.570 0.457 RESID 84 (V): -1.333 0.099 ----- -3.340 -1.302 0.963 RESID 86 (V): 1.141 0.074 ----- -2.129 -1.609 ----- RESID 87 (Y): -3.502 -0.204 ----- -3.421 -3.423 0.292 RESID 88 (E): 1.566 -0.263 ----- -2.750 -2.088 0.177 RESID 89 (I): 4.312 0.070 ----- -3.814 -3.001 -0.208 RESID 90 (N): 3.243 -0.258 ----- -1.983 -3.717 0.376 RESID 91 (N): -0.921 0.034 ----- -2.319 -1.806 -0.122 RESID 92 (E): 0.550 0.017 ----- -3.081 -2.119 0.302 RESID 93 (D): 0.616 -0.144 ----- -1.864 -2.457 -0.134 RESID 94 (V): 0.985 -0.883 ----- 0.305 -3.897 -0.368 RESID 95 (D): -1.613 -0.120 ----- -2.632 -2.163 0.659 RESID 96 (A): 0.072 -0.204 ----- -2.015 -3.038 -0.206 RESID 97 (L): -0.721 0.012 ----- -2.819 -2.598 -0.038 RESID 98 (M): 4.136 -0.050 ----- -3.369 -4.009 0.618 RESID 99 (K): 2.666 -0.493 ----- -1.336 -3.053 0.438 RESID 100 (S): 0.210 -0.096 ----- -2.554 -2.948 -0.464 RESID 101 (L): -0.009 -0.445 ----- -1.037 -1.895 0.367 RESID 102 (Q): -2.093 -0.271 ----- -2.226 -1.159 -0.589 RESID 103 (V): 0.510 -0.271 ----- -2.207 -1.555 -0.150 RESID 104 (K): -0.401 -0.271 ----- -2.541 -2.878 0.029 RESID 105 (S): -0.250 -0.285 ----- -2.451 -3.354 0.045 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 101 Average Difference: -0.349 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 95 Average Difference: 0.116 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.628 ppm Count: 102 Average Difference: 2.396 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 3.280 ppm Count: 96 Average Difference: 2.731 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 100 Average Difference: -0.081 +/- 0.524 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 114.862 4.005 RESID 2 (S): HA 4.707 4.707 4.886 -0.179 RESID 2 (S): CA 55.678 55.678 57.254 -1.576 RESID 2 (S): CB 61.009 61.009 63.627 -2.618 RESID 2 (S): H 8.195 8.195 8.513 -0.318 RESID 3 (K): N 123.188 123.188 121.030 2.158 RESID 3 (K): CA 53.708 53.708 56.130 -2.422 RESID 3 (K): CB 30.374 30.374 32.159 -1.785 RESID 3 (K): H 8.427 8.427 8.188 0.239 RESID 4 (L): N 123.342 123.342 122.400 0.942 RESID 4 (L): HA 4.204 4.204 4.275 -0.071 RESID 4 (L): CA 52.990 52.990 54.995 -2.005 RESID 4 (L): CB 39.667 39.667 43.360 -3.693 RESID 4 (L): H 8.311 8.311 7.476 0.835 RESID 5 (E): N 120.431 120.431 116.768 3.663 RESID 5 (E): HA 4.157 4.157 4.418 -0.261 RESID 5 (E): CA 54.230 54.230 56.357 -2.127 RESID 5 (E): CB 27.847 27.847 30.234 -2.387 RESID 5 (E): H 8.321 8.321 8.966 -0.645 RESID 6 (E): N 120.027 120.027 119.807 0.220 RESID 6 (E): HA 4.191 4.191 4.502 -0.311 RESID 6 (E): CA 53.842 53.842 55.951 -2.109 RESID 6 (E): CB 27.723 27.723 32.169 -4.446 RESID 6 (E): H 8.177 8.177 8.086 0.091 RESID 7 (E): N 121.663 121.663 119.545 2.118 RESID 7 (E): HA 4.191 4.191 4.441 -0.250 RESID 7 (E): CA 53.679 53.679 56.241 -2.562 RESID 7 (E): CB 27.548 27.548 29.388 -1.840 RESID 7 (E): H 8.228 8.228 8.626 -0.398 RESID 8 (V): N 120.733 120.733 119.106 1.627 RESID 8 (V): HA 4.086 4.086 4.101 -0.015 RESID 8 (V): CA 59.139 59.139 62.139 -3.000 RESID 8 (V): CB 30.700 30.700 32.429 -1.729 RESID 8 (V): H 8.102 8.102 7.692 0.410 RESID 9 (D): N 124.190 124.190 119.928 4.262 RESID 9 (D): HA 4.557 4.557 4.667 -0.110 RESID 9 (D): CA 51.180 51.180 54.896 -3.716 RESID 9 (D): CB 38.781 38.781 41.353 -2.572 RESID 9 (D): H 8.313 8.313 8.390 -0.077 RESID 10 (D): N 120.966 120.966 118.784 2.182 RESID 10 (D): HA 4.379 4.379 4.590 -0.211 RESID 10 (D): CA 51.555 51.555 53.819 -2.264 RESID 10 (D): CB 39.138 39.138 41.298 -2.160 RESID 10 (D): H 8.106 8.106 8.124 -0.018 RESID 11 (V): N 119.321 119.321 119.556 -0.235 RESID 11 (V): HA 3.919 3.919 3.860 0.059 RESID 11 (V): CA 58.721 58.721 61.089 -2.368 RESID 11 (V): CB 31.300 31.300 32.971 -1.671 RESID 11 (V): H 7.528 7.528 7.655 -0.127 RESID 12 (F): N 125.723 125.723 125.014 0.709 RESID 12 (F): HA 4.586 4.586 4.747 -0.161 RESID 12 (F): CA 53.764 53.764 56.083 -2.319 RESID 12 (F): CB 37.698 37.698 39.443 -1.745 RESID 12 (F): H 8.573 8.573 8.153 0.420 RESID 13 (L): N 123.923 123.923 122.333 1.590 RESID 13 (L): HA 5.232 5.232 4.862 0.370 RESID 13 (L): CA 51.361 51.361 53.929 -2.568 RESID 13 (L): CB 44.651 44.651 45.592 -0.941 RESID 13 (L): H 8.794 8.794 7.461 1.333 RESID 14 (I): N 114.563 114.563 119.772 -5.209 RESID 14 (I): HA 4.891 4.891 4.865 0.026 RESID 14 (I): CA 55.381 55.381 58.907 -3.526 RESID 14 (I): CB 39.318 39.318 42.127 -2.809 RESID 14 (I): H 8.316 8.316 7.944 0.372 RESID 15 (R): N 122.555 122.555 120.538 2.017 RESID 15 (R): HA 5.334 5.334 5.299 0.035 RESID 15 (R): CA 51.293 51.293 54.316 -3.023 RESID 15 (R): CB 31.850 31.850 34.786 -2.936 RESID 15 (R): H 9.231 9.231 8.989 0.242 RESID 16 (A): N 127.755 127.755 127.831 -0.076 RESID 16 (A): HA 5.696 5.696 5.465 0.231 RESID 16 (A): CA 46.775 46.775 49.974 -3.199 RESID 16 (A): CB 18.337 18.337 22.166 -3.829 RESID 16 (A): H 9.005 9.005 9.046 -0.041 RESID 17 (Q): N 121.076 121.076 117.983 3.093 RESID 17 (Q): HA 5.135 5.135 5.042 0.093 RESID 17 (Q): CA 51.832 51.832 54.288 -2.456 RESID 17 (Q): CB 30.738 30.738 33.079 -2.341 RESID 17 (Q): H 9.557 9.557 8.770 0.787 RESID 18 (G): N 110.950 110.950 106.558 4.392 RESID 18 (G): CA 42.822 42.822 45.550 -2.728 RESID 18 (G): H 8.294 8.294 8.558 -0.264 RESID 19 (L): N 118.809 118.809 121.286 -2.477 RESID 19 (L): HA 4.032 4.032 4.219 -0.187 RESID 19 (L): CA 50.705 50.705 52.639 -1.934 RESID 19 (L): CB 37.568 37.568 41.769 -4.200 RESID 19 (L): H 8.292 8.292 7.195 1.097 RESID 20 (P): HA 4.292 4.292 4.024 0.268 RESID 20 (P): CA 60.101 60.101 62.294 -2.193 RESID 20 (P): CB 29.199 29.199 32.354 -3.155 RESID 21 (W): N 124.383 124.383 117.155 7.228 RESID 21 (W): HA 4.690 4.690 4.556 0.134 RESID 21 (W): CA 56.237 56.237 57.288 -1.051 RESID 21 (W): CB 25.965 25.965 29.178 -3.213 RESID 21 (W): H 8.527 8.527 7.411 1.116 RESID 22 (S): N 109.532 109.532 114.045 -4.513 RESID 22 (S): HA 4.099 4.099 4.556 -0.457 RESID 22 (S): CA 54.162 54.162 57.677 -3.515 RESID 22 (S): CB 60.334 60.334 63.410 -3.076 RESID 22 (S): H 7.436 7.436 7.675 -0.239 RESID 23 (C): N 119.744 119.744 121.723 -1.979 RESID 23 (C): HA 4.466 4.466 4.674 -0.208 RESID 23 (C): CA 55.975 55.975 58.314 -2.339 RESID 23 (C): CB 25.489 25.489 29.299 -3.810 RESID 23 (C): H 7.221 7.221 8.175 -0.954 RESID 24 (T): N 115.371 115.371 117.534 -2.163 RESID 24 (T): HA 4.697 4.697 4.561 0.136 RESID 24 (T): CA 57.172 57.172 60.696 -3.524 RESID 24 (T): CB 56.222 56.222 71.058 -14.836 RESID 24 (T): H 9.082 9.082 9.160 -0.078 RESID 25 (M): N 118.539 118.539 121.586 -3.047 RESID 25 (M): HA 4.161 4.161 4.092 0.069 RESID 25 (M): CA 57.241 57.241 61.010 -3.769 RESID 25 (M): CB 29.452 29.452 32.706 -3.254 RESID 25 (M): H 8.794 8.794 8.899 -0.105 RESID 26 (E): N 118.967 118.967 119.043 -0.076 RESID 26 (E): HA 3.802 3.802 4.103 -0.301 RESID 26 (E): CA 57.247 57.247 60.087 -2.841 RESID 26 (E): CB 26.663 26.663 28.764 -2.101 RESID 26 (E): H 8.462 8.462 8.805 -0.343 RESID 27 (D): N 118.711 118.711 119.698 -0.987 RESID 27 (D): HA 4.299 4.299 4.399 -0.100 RESID 27 (D): CA 55.071 55.071 57.237 -2.166 RESID 27 (D): CB 38.656 38.656 40.507 -1.851 RESID 27 (D): H 7.812 7.812 7.445 0.367 RESID 28 (V): N 120.825 120.825 121.157 -0.332 RESID 28 (V): HA 3.444 3.444 3.772 -0.328 RESID 28 (V): CA 64.841 64.841 65.331 -0.490 RESID 28 (V): CB 29.052 29.052 31.996 -2.944 RESID 28 (V): H 7.528 7.528 8.008 -0.480 RESID 29 (L): N 120.586 120.586 119.740 0.846 RESID 29 (L): HA 3.778 3.778 4.011 -0.233 RESID 29 (L): CA 55.982 55.982 57.750 -1.768 RESID 29 (L): CB 38.954 38.954 41.512 -2.558 RESID 29 (L): H 8.399 8.399 8.171 0.228 RESID 30 (N): N 114.059 114.059 117.082 -3.023 RESID 30 (N): HA 4.398 4.398 4.403 -0.005 RESID 30 (N): CA 52.480 52.480 56.473 -3.993 RESID 30 (N): CB 36.132 36.132 38.614 -2.482 RESID 30 (N): H 8.156 8.156 7.683 0.473 RESID 31 (F): N 123.816 123.816 122.083 1.733 RESID 31 (F): HA 4.127 4.127 4.097 0.030 RESID 31 (F): CA 58.819 58.819 60.545 -1.726 RESID 31 (F): CB 37.176 37.176 39.124 -1.948 RESID 31 (F): H 8.033 8.033 7.697 0.336 RESID 32 (F): N 115.681 115.681 117.299 -1.618 RESID 32 (F): HA 4.653 4.653 4.425 0.228 RESID 32 (F): CA 54.039 54.039 55.536 -1.497 RESID 32 (F): CB 35.047 35.047 36.851 -1.804 RESID 32 (F): H 7.622 7.622 8.267 -0.645 RESID 33 (S): N 113.797 113.797 115.770 -1.973 RESID 33 (S): HA 4.111 4.111 4.441 -0.330 RESID 33 (S): CA 59.041 59.041 59.761 -0.720 RESID 33 (S): CB 60.339 60.339 63.147 -2.808 RESID 33 (S): H 6.834 6.834 7.447 -0.613 RESID 34 (D): N 119.155 119.155 119.164 -0.009 RESID 34 (D): HA 4.581 4.581 4.755 -0.174 RESID 34 (D): CA 51.606 51.606 53.229 -1.623 RESID 34 (D): CB 37.727 37.727 40.660 -2.933 RESID 34 (D): H 8.717 8.717 7.799 0.918 RESID 35 (C): N 117.269 117.269 115.548 1.721 RESID 35 (C): HA 4.508 4.508 4.771 -0.263 RESID 35 (C): CA 54.961 54.961 56.379 -1.418 RESID 35 (C): CB 27.986 27.986 30.761 -2.775 RESID 35 (C): H 8.009 8.009 7.578 0.431 RESID 36 (R): N 123.980 123.980 121.881 2.099 RESID 36 (R): HA 4.289 4.289 4.652 -0.363 RESID 36 (R): CA 52.728 52.728 54.483 -1.755 RESID 36 (R): CB 26.279 26.279 30.750 -4.471 RESID 36 (R): H 8.666 8.666 8.574 0.092 RESID 37 (I): N 128.014 128.014 126.164 1.850 RESID 37 (I): HA 4.211 4.211 4.149 0.062 RESID 37 (I): CA 58.579 58.579 61.734 -3.155 RESID 37 (I): CB 36.026 36.026 39.132 -3.106 RESID 37 (I): H 8.084 8.084 8.807 -0.723 RESID 38 (R): N 133.264 133.264 129.326 3.938 RESID 38 (R): HA 3.845 3.845 4.095 -0.250 RESID 38 (R): CA 54.767 54.767 57.628 -2.861 RESID 38 (R): CB 27.829 27.829 30.221 -2.392 RESID 38 (R): H 8.662 8.662 8.418 0.244 RESID 39 (N): N 117.723 117.723 120.393 -2.670 RESID 39 (N): HA 4.182 4.182 4.323 -0.141 RESID 39 (N): CA 51.702 51.702 54.124 -2.422 RESID 39 (N): CB 34.846 34.846 37.062 -2.216 RESID 39 (N): H 8.992 8.992 9.033 -0.041 RESID 40 (G): N 108.314 108.314 107.788 0.526 RESID 40 (G): CA 44.283 44.283 46.848 -2.565 RESID 40 (G): H 7.949 7.949 8.363 -0.414 RESID 41 (E): N 124.398 124.398 120.436 3.962 RESID 41 (E): HA 3.812 3.812 4.488 -0.676 RESID 41 (E): CA 56.741 56.741 56.584 0.157 RESID 41 (E): CB 26.718 26.718 31.254 -4.536 RESID 41 (E): H 9.235 9.235 8.248 0.987 RESID 42 (N): N 113.155 113.155 119.322 -6.167 RESID 42 (N): HA 4.507 4.507 4.621 -0.114 RESID 42 (N): CA 51.901 51.901 54.950 -3.049 RESID 42 (N): CB 36.065 36.065 38.648 -2.583 RESID 42 (N): H 7.523 7.523 8.358 -0.835 RESID 43 (G): N 109.898 109.898 106.864 3.034 RESID 43 (G): CA 42.561 42.561 44.575 -2.014 RESID 43 (G): H 8.131 8.131 8.078 0.053 RESID 44 (I): N 119.116 119.116 122.477 -3.361 RESID 44 (I): HA 3.777 3.777 4.348 -0.571 RESID 44 (I): CA 58.280 58.280 63.553 -5.273 RESID 44 (I): CB 36.145 36.145 38.709 -2.563 RESID 44 (I): H 6.715 6.715 7.395 -0.680 RESID 45 (H): N 124.064 124.064 124.740 -0.676 RESID 45 (H): HA 4.883 4.883 4.609 0.274 RESID 45 (H): CA 49.681 49.681 55.301 -5.620 RESID 45 (H): CB 25.934 25.934 34.002 -8.068 RESID 45 (H): H 8.493 8.493 9.042 -0.549 RESID 46 (F): N 123.886 123.886 123.745 0.141 RESID 46 (F): HA 4.563 4.563 4.838 -0.275 RESID 46 (F): CA 57.122 57.122 55.556 1.566 RESID 46 (F): CB 36.299 36.299 39.286 -2.987 RESID 46 (F): H 9.014 9.014 7.644 1.370 RESID 47 (L): N 124.343 124.343 126.863 -2.520 RESID 47 (L): HA 4.504 4.504 4.230 0.274 RESID 47 (L): CA 51.885 51.885 54.164 -2.279 RESID 47 (L): CB 38.896 38.896 39.846 -0.950 RESID 47 (L): H 8.066 8.066 8.638 -0.572 RESID 48 (L): N 122.809 122.809 122.415 0.394 RESID 48 (L): HA 4.825 4.825 4.496 0.329 RESID 48 (L): CA 50.930 50.930 54.451 -3.521 RESID 48 (L): CB 41.655 41.655 43.223 -1.568 RESID 48 (L): H 8.754 8.754 7.769 0.985 RESID 49 (N): N 119.420 119.420 117.507 1.913 RESID 49 (N): HA 4.791 4.791 4.916 -0.125 RESID 49 (N): CA 48.595 48.595 52.625 -4.030 RESID 49 (N): CB 36.735 36.735 39.949 -3.214 RESID 49 (N): H 8.757 8.757 8.268 0.489 RESID 50 (R): N 119.367 119.367 121.517 -2.150 RESID 50 (R): HA 4.026 4.026 4.139 -0.113 RESID 50 (R): CA 55.918 55.918 58.458 -2.540 RESID 50 (R): CB 27.194 27.194 29.576 -2.382 RESID 50 (R): H 8.618 8.618 8.798 -0.180 RESID 51 (D): N 116.650 116.650 118.345 -1.695 RESID 51 (D): HA 4.585 4.585 4.620 -0.035 RESID 51 (D): CA 51.280 51.280 54.056 -2.776 RESID 51 (D): CB 38.544 38.544 40.455 -1.911 RESID 51 (D): H 7.577 7.577 8.008 -0.431 RESID 52 (G): N 107.719 107.719 108.829 -1.110 RESID 52 (G): CA 43.341 43.341 45.830 -2.489 RESID 52 (G): H 8.171 8.171 8.118 0.053 RESID 53 (K): N 119.174 119.174 117.838 1.336 RESID 53 (K): HA 4.419 4.419 4.540 -0.121 RESID 53 (K): CA 51.788 51.788 54.644 -2.856 RESID 53 (K): CB 30.976 30.976 35.635 -4.659 RESID 53 (K): H 7.750 7.750 7.294 0.456 RESID 54 (R): N 121.126 121.126 124.174 -3.048 RESID 54 (R): HA 4.169 4.169 4.455 -0.286 RESID 54 (R): CA 54.949 54.949 57.461 -2.512 RESID 54 (R): CB 28.054 28.054 31.078 -3.024 RESID 54 (R): H 8.570 8.570 8.816 -0.246 RESID 55 (R): N 121.856 121.856 117.526 4.330 RESID 55 (R): HA 4.041 4.041 4.740 -0.699 RESID 55 (R): CA 53.172 53.172 55.404 -2.232 RESID 55 (R): CB 29.692 29.692 33.631 -3.939 RESID 55 (R): H 8.352 8.352 8.104 0.248 RESID 56 (G): N 108.554 108.554 108.527 0.027 RESID 56 (G): CA 43.461 43.461 45.143 -1.682 RESID 56 (G): H 8.683 8.683 8.508 0.175 RESID 57 (D): N 117.136 117.136 119.625 -2.489 RESID 57 (D): HA 5.757 5.757 4.865 0.892 RESID 57 (D): CA 49.244 49.244 53.083 -3.839 RESID 57 (D): CB 41.265 41.265 43.843 -2.578 RESID 57 (D): H 8.018 8.018 7.865 0.153 RESID 58 (A): N 122.425 122.425 118.815 3.610 RESID 58 (A): HA 5.105 5.105 4.869 0.236 RESID 58 (A): CA 48.358 48.358 51.936 -3.578 RESID 58 (A): CB 19.444 19.444 22.366 -2.922 RESID 58 (A): H 9.137 9.137 8.298 0.839 RESID 59 (L): N 121.454 121.454 120.076 1.378 RESID 59 (L): HA 5.247 5.247 5.302 -0.055 RESID 59 (L): CA 50.358 50.358 54.061 -3.703 RESID 59 (L): CB 42.166 42.166 47.361 -5.196 RESID 59 (L): H 8.604 8.604 8.888 -0.284 RESID 60 (I): N 123.974 123.974 121.479 2.495 RESID 60 (I): HA 4.838 4.838 4.539 0.299 RESID 60 (I): CA 57.384 57.384 59.022 -1.638 RESID 60 (I): CB 38.147 38.147 38.940 -0.793 RESID 60 (I): H 9.081 9.081 8.311 0.770 RESID 61 (E): N 126.177 126.177 127.318 -1.141 RESID 61 (E): HA 4.545 4.545 4.338 0.207 RESID 61 (E): CA 52.464 52.464 57.078 -4.614 RESID 61 (E): CB 29.517 29.517 30.100 -0.583 RESID 61 (E): H 8.832 8.832 8.703 0.129 RESID 62 (M): N 121.191 121.191 126.630 -5.439 RESID 62 (M): HA 5.131 5.131 4.694 0.437 RESID 62 (M): CA 49.938 49.938 54.556 -4.618 RESID 62 (M): CB 30.874 30.874 35.537 -4.663 RESID 62 (M): H 8.854 8.854 7.913 0.941 RESID 63 (E): N 117.598 117.598 123.164 -5.566 RESID 63 (E): HA 4.071 4.071 4.055 0.016 RESID 63 (E): CA 57.155 57.155 58.875 -1.720 RESID 63 (E): CB 28.080 28.080 30.446 -2.366 RESID 63 (E): H 8.092 8.092 8.782 -0.690 RESID 64 (S): N 109.627 109.627 108.950 0.677 RESID 64 (S): HA 4.113 4.113 4.273 -0.160 RESID 64 (S): CA 54.607 54.607 57.232 -2.625 RESID 64 (S): CB 65.273 65.273 65.488 -0.215 RESID 64 (S): H 7.710 7.710 7.532 0.178 RESID 65 (E): N 121.394 121.394 122.350 -0.956 RESID 65 (E): HA 3.485 3.485 4.016 -0.531 RESID 65 (E): CA 56.100 56.100 60.271 -4.171 RESID 65 (E): CB 26.282 26.282 29.878 -3.596 RESID 65 (E): H 8.364 8.364 8.956 -0.592 RESID 66 (Q): N 118.987 118.987 117.105 1.882 RESID 66 (Q): HA 3.902 3.902 4.064 -0.162 RESID 66 (Q): CA 56.438 56.438 58.847 -2.409 RESID 66 (Q): CB 25.394 25.394 28.131 -2.737 RESID 66 (Q): H 7.979 7.979 8.495 -0.516 RESID 67 (D): N 118.539 118.539 118.422 0.117 RESID 67 (D): HA 4.334 4.334 4.550 -0.216 RESID 67 (D): CA 55.727 55.727 56.802 -1.075 RESID 67 (D): CB 41.607 41.607 41.125 0.482 RESID 67 (D): H 7.325 7.325 8.068 -0.743 RESID 68 (V): N 119.502 119.502 121.631 -2.129 RESID 68 (V): HA 3.175 3.175 3.687 -0.512 RESID 68 (V): CA 64.830 64.830 65.648 -0.818 RESID 68 (V): CB 28.834 28.834 31.694 -2.860 RESID 68 (V): H 7.165 7.165 7.072 0.093 RESID 69 (Q): N 115.899 115.899 118.264 -2.365 RESID 69 (Q): HA 3.734 3.734 3.995 -0.261 RESID 69 (Q): CA 56.404 56.404 59.258 -2.854 RESID 69 (Q): CB 25.212 25.212 28.064 -2.852 RESID 69 (Q): H 7.718 7.718 8.383 -0.665 RESID 70 (K): N 118.403 118.403 116.965 1.438 RESID 70 (K): HA 3.928 3.928 4.056 -0.128 RESID 70 (K): CA 55.937 55.937 58.218 -2.281 RESID 70 (K): CB 29.946 29.946 31.370 -1.424 RESID 70 (K): H 7.767 7.767 7.435 0.332 RESID 71 (A): N 124.650 124.650 121.335 3.315 RESID 71 (A): HA 4.027 4.027 4.140 -0.113 RESID 71 (A): CA 52.743 52.743 54.444 -1.701 RESID 71 (A): CB 16.114 16.114 17.947 -1.833 RESID 71 (A): H 8.160 8.160 7.284 0.876 RESID 72 (L): N 116.557 116.557 119.615 -3.058 RESID 72 (L): HA 3.794 3.794 4.080 -0.286 RESID 72 (L): CA 54.664 54.664 57.947 -3.283 RESID 72 (L): CB 38.833 38.833 41.364 -2.531 RESID 72 (L): H 8.055 8.055 8.390 -0.335 RESID 73 (E): N 117.807 117.807 118.610 -0.803 RESID 73 (E): HA 4.090 4.090 4.095 -0.005 RESID 73 (E): CA 55.462 55.462 59.510 -4.048 RESID 73 (E): CB 26.806 26.806 29.208 -2.402 RESID 73 (E): H 7.369 7.369 8.091 -0.722 RESID 74 (K): N 116.715 116.715 117.138 -0.423 RESID 74 (K): HA 4.192 4.192 4.437 -0.245 RESID 74 (K): CA 51.741 51.741 55.298 -3.557 RESID 74 (K): CB 28.464 28.464 31.265 -2.801 RESID 74 (K): H 7.805 7.805 7.752 0.053 RESID 75 (H): N 117.177 117.177 117.910 -0.733 RESID 75 (H): HA 4.328 4.328 4.313 0.015 RESID 75 (H): CA 55.811 55.811 59.479 -3.668 RESID 75 (H): CB 29.583 29.583 29.172 0.411 RESID 75 (H): H 7.184 7.184 8.466 -1.282 RESID 76 (R): N 121.753 121.753 117.183 4.570 RESID 76 (R): HA 4.306 4.306 4.393 -0.087 RESID 76 (R): CA 55.719 55.719 55.769 -0.049 RESID 76 (R): CB 33.288 33.288 30.054 3.234 RESID 76 (R): H 9.042 9.042 7.600 1.442 RESID 77 (M): N 117.206 117.206 118.169 -0.963 RESID 77 (M): HA 4.598 4.598 4.896 -0.298 RESID 77 (M): CA 52.590 52.590 54.828 -2.238 RESID 77 (M): CB 31.234 31.234 34.916 -3.682 RESID 77 (M): H 7.835 7.835 7.883 -0.048 RESID 78 (Y): N 117.960 117.960 117.651 0.309 RESID 78 (Y): HA 4.602 4.602 4.854 -0.252 RESID 78 (Y): CA 56.028 56.028 56.421 -0.393 RESID 78 (Y): CB 37.334 37.334 40.394 -3.060 RESID 78 (Y): H 8.359 8.359 8.348 0.012 RESID 79 (M): N 124.673 124.673 120.194 4.479 RESID 79 (M): HA 4.325 4.325 4.332 -0.007 RESID 79 (M): CA 52.338 52.338 54.418 -2.080 RESID 79 (M): CB 31.907 31.907 34.732 -2.825 RESID 79 (M): H 8.642 8.642 7.868 0.774 RESID 80 (G): N 115.191 115.191 105.917 9.274 RESID 80 (G): CA 44.426 44.426 47.201 -2.775 RESID 80 (G): H 8.709 8.709 8.591 0.118 RESID 81 (Q): N 121.981 121.981 115.207 6.774 RESID 81 (Q): HA 4.147 4.147 4.561 -0.414 RESID 81 (Q): CA 53.557 53.557 55.778 -2.221 RESID 81 (Q): CB 26.736 26.736 29.441 -2.705 RESID 81 (Q): H 8.598 8.598 8.153 0.445 RESID 82 (R): N 118.652 118.652 120.820 -2.168 RESID 82 (R): HA 4.500 4.500 4.729 -0.229 RESID 82 (R): CA 51.593 51.593 55.020 -3.427 RESID 82 (R): CB 29.507 29.507 32.763 -3.256 RESID 82 (R): H 7.660 7.660 7.600 0.060 RESID 84 (V): N 125.216 125.216 118.635 6.581 RESID 84 (V): HA 4.318 4.318 4.465 -0.147 RESID 84 (V): CA 58.647 58.647 60.552 -1.905 RESID 84 (V): CB 31.015 31.015 35.624 -4.609 RESID 84 (V): H 8.222 8.222 8.233 -0.011 RESID 86 (V): N 120.000 120.000 123.477 -3.477 RESID 86 (V): HA 4.807 4.807 5.032 -0.225 RESID 86 (V): CA 58.928 58.928 60.419 -1.491 RESID 86 (V): CB 33.201 33.201 35.071 -1.870 RESID 87 (Y): N 120.377 120.377 124.065 -3.688 RESID 87 (Y): HA 4.624 4.624 4.810 -0.186 RESID 87 (Y): CA 53.444 53.444 56.392 -2.948 RESID 87 (Y): CB 40.105 40.105 42.833 -2.728 RESID 87 (Y): H 8.731 8.731 8.889 -0.158 RESID 88 (E): N 122.304 122.304 120.367 1.937 RESID 88 (E): HA 4.350 4.350 4.565 -0.215 RESID 88 (E): CA 53.640 53.640 56.201 -2.561 RESID 88 (E): CB 28.430 28.430 30.711 -2.281 RESID 88 (E): H 8.873 8.873 8.901 -0.028 RESID 89 (I): N 125.082 125.082 120.188 4.894 RESID 89 (I): HA 4.258 4.258 4.239 0.019 RESID 89 (I): CA 55.831 55.831 59.391 -3.560 RESID 89 (I): CB 34.985 34.985 38.532 -3.547 RESID 89 (I): H 7.983 7.983 8.096 -0.113 RESID 90 (N): N 126.142 126.142 120.736 5.406 RESID 90 (N): HA 4.591 4.591 4.824 -0.233 RESID 90 (N): CA 50.615 50.615 52.744 -2.129 RESID 90 (N): CB 36.638 36.638 39.291 -2.653 RESID 90 (N): H 8.890 8.890 8.310 0.580 RESID 91 (N): N 121.333 121.333 123.796 -2.463 RESID 91 (N): HA 4.296 4.296 4.316 -0.020 RESID 91 (N): CA 53.950 53.950 55.625 -1.675 RESID 91 (N): CB 36.305 36.305 38.611 -2.306 RESID 91 (N): H 8.867 8.867 9.431 -0.564 RESID 92 (E): N 117.848 117.848 118.514 -0.666 RESID 92 (E): HA 4.092 4.092 4.024 0.068 RESID 92 (E): CA 55.551 55.551 58.733 -3.182 RESID 92 (E): CB 26.767 26.767 29.261 -2.494 RESID 92 (E): H 8.869 8.869 8.388 0.481 RESID 93 (D): N 118.819 118.819 117.474 1.345 RESID 93 (D): HA 4.652 4.652 4.883 -0.231 RESID 93 (D): CA 52.137 52.137 54.742 -2.606 RESID 93 (D): CB 39.522 39.522 42.280 -2.758 RESID 93 (D): H 7.965 7.965 8.152 -0.187 RESID 94 (V): N 120.480 120.480 121.036 -0.556 RESID 94 (V): HA 3.274 3.274 3.603 -0.329 RESID 94 (V): CA 64.179 64.179 67.050 -2.871 RESID 94 (V): CB 29.477 29.477 31.838 -2.361 RESID 94 (V): H 7.406 7.406 7.793 -0.387 RESID 95 (D): N 119.806 119.806 119.978 -0.172 RESID 95 (D): HA 4.155 4.155 4.244 -0.089 RESID 95 (D): CA 55.216 55.216 58.278 -3.062 RESID 95 (D): CB 38.627 38.627 40.378 -1.751 RESID 95 (D): H 8.342 8.342 8.112 0.230 RESID 96 (A): N 119.946 119.946 121.499 -1.553 RESID 96 (A): HA 3.926 3.926 4.140 -0.214 RESID 96 (A): CA 52.140 52.140 54.607 -2.467 RESID 96 (A): CB 15.676 15.676 18.584 -2.908 RESID 96 (A): H 8.162 8.162 7.957 0.205 RESID 97 (L): N 119.391 119.391 118.866 0.525 RESID 97 (L): HA 3.985 3.985 3.963 0.022 RESID 97 (L): CA 54.831 54.831 57.713 -2.882 RESID 97 (L): CB 39.438 39.438 41.962 -2.523 RESID 97 (L): H 7.679 7.679 8.442 -0.763 RESID 98 (M): N 118.055 118.055 115.763 2.292 RESID 98 (M): HA 4.128 4.128 4.218 -0.090 RESID 98 (M): CA 54.606 54.606 58.114 -3.508 RESID 98 (M): CB 27.902 27.902 31.986 -4.084 RESID 98 (M): H 8.504 8.504 7.665 0.839 RESID 99 (K): N 119.351 119.351 119.892 -0.541 RESID 99 (K): HA 3.971 3.971 4.076 -0.105 RESID 99 (K): CA 56.301 56.301 58.777 -2.476 RESID 99 (K): CB 29.692 29.692 31.526 -1.834 RESID 99 (K): H 7.986 7.986 7.546 0.440 RESID 100 (S): N 114.964 114.964 114.948 0.016 RESID 100 (S): HA 4.268 4.268 4.317 -0.049 RESID 100 (S): CA 57.764 57.764 60.436 -2.672 RESID 100 (S): CB 60.753 60.753 63.106 -2.353 RESID 100 (S): H 7.711 7.711 7.775 -0.064 RESID 101 (L): N 120.679 120.679 117.806 2.873 RESID 101 (L): HA 4.160 4.160 4.512 -0.352 RESID 101 (L): CA 52.893 52.893 54.141 -1.248 RESID 101 (L): CB 39.541 39.541 42.524 -2.983 RESID 101 (L): H 7.405 7.405 7.728 -0.323 RESID 102 (Q): N 117.646 117.646 120.504 -2.858 RESID 102 (Q): HA 4.195 4.195 4.312 -0.117 RESID 102 (Q): CA 53.360 53.360 55.665 -2.305 RESID 102 (Q): CB 26.480 26.480 26.654 -0.174 RESID 102 (Q): H 7.588 7.588 8.176 -0.588 RESID 103 (V): N 120.269 120.269 121.919 -1.650 RESID 103 (V): HA 4.015 4.015 3.911 0.104 RESID 103 (V): CA 59.755 59.755 62.616 -2.861 RESID 103 (V): CB 30.579 30.579 30.263 0.316 RESID 103 (V): H 7.839 7.839 7.888 -0.049 RESID 104 (K): N 125.201 125.201 122.294 2.907 RESID 104 (K): HA 4.343 4.343 4.367 -0.024 RESID 104 (K): CA 53.348 53.348 55.762 -2.414 RESID 104 (K): CB 30.634 30.634 32.593 -1.958 RESID 104 (K): H 8.364 8.364 7.533 0.831 RESID 105 (S): N 117.664 117.664 120.179 -2.515 RESID 105 (S): HA 4.401 4.401 4.617 -0.216 RESID 105 (S): CA 55.611 55.611 57.591 -1.980 RESID 105 (S): CB 61.286 61.286 63.718 -2.432 RESID 105 (S): H 8.354 8.354 8.414 -0.060 N HA C CA CB H RESID 3 (K): 2.158 ----- ----- -2.422 -1.785 0.239 RESID 4 (L): 0.942 -0.071 ----- -2.005 -3.693 0.835 RESID 5 (E): 3.663 -0.261 ----- -2.127 -2.387 -0.645 RESID 6 (E): 0.220 -0.311 ----- -2.109 -4.446 0.091 RESID 7 (E): 2.118 -0.250 ----- -2.562 -1.840 -0.398 RESID 8 (V): 1.627 -0.015 ----- -3.000 -1.729 0.410 RESID 9 (D): 4.262 -0.110 ----- -3.716 -2.572 -0.077 RESID 10 (D): 2.182 -0.211 ----- -2.264 -2.160 -0.018 RESID 11 (V): -0.235 0.059 ----- -2.368 -1.671 -0.127 RESID 12 (F): 0.709 -0.161 ----- -2.319 -1.745 0.420 RESID 13 (L): 1.590 0.370 ----- -2.568 -0.941 1.333 RESID 14 (I): -5.209 0.026 ----- -3.526 -2.809 0.372 RESID 15 (R): 2.017 0.035 ----- -3.023 -2.936 0.242 RESID 16 (A): -0.076 0.231 ----- -3.199 -3.829 -0.041 RESID 17 (Q): 3.093 0.093 ----- -2.456 -2.341 0.787 RESID 18 (G): 4.392 ----- ----- -2.728 ----- -0.264 RESID 19 (L): -2.477 -0.187 ----- -1.934 -4.200 1.097 RESID 20 (P): ----- 0.268 ----- -2.193 -3.155 ----- RESID 21 (W): 7.228 0.134 ----- -1.051 -3.213 1.116 RESID 22 (S): -4.513 -0.457 ----- -3.515 -3.076 -0.239 RESID 23 (C): -1.979 -0.208 ----- -2.339 -3.810 -0.954 RESID 24 (T): -2.163 0.136 ----- -3.524 -14.836 -0.078 RESID 25 (M): -3.047 0.069 ----- -3.769 -3.254 -0.105 RESID 26 (E): -0.076 -0.301 ----- -2.841 -2.101 -0.343 RESID 27 (D): -0.987 -0.100 ----- -2.166 -1.851 0.367 RESID 28 (V): -0.332 -0.328 ----- -0.490 -2.944 -0.480 RESID 29 (L): 0.846 -0.233 ----- -1.768 -2.558 0.228 RESID 30 (N): -3.023 -0.005 ----- -3.993 -2.482 0.473 RESID 31 (F): 1.733 0.030 ----- -1.726 -1.948 0.336 RESID 32 (F): -1.618 0.228 ----- -1.497 -1.804 -0.645 RESID 33 (S): -1.973 -0.330 ----- -0.720 -2.808 -0.613 RESID 34 (D): -0.009 -0.174 ----- -1.623 -2.933 0.918 RESID 35 (C): 1.721 -0.263 ----- -1.418 -2.775 0.431 RESID 36 (R): 2.099 -0.363 ----- -1.755 -4.471 0.092 RESID 37 (I): 1.850 0.062 ----- -3.155 -3.106 -0.723 RESID 38 (R): 3.938 -0.250 ----- -2.861 -2.392 0.244 RESID 39 (N): -2.670 -0.141 ----- -2.422 -2.216 -0.041 RESID 40 (G): 0.526 ----- ----- -2.565 ----- -0.414 RESID 41 (E): 3.962 -0.676 ----- 0.157 -4.536 0.987 RESID 42 (N): -6.167 -0.114 ----- -3.049 -2.583 -0.835 RESID 43 (G): 3.034 ----- ----- -2.014 ----- 0.053 RESID 44 (I): -3.361 -0.571 ----- -5.273 -2.563 -0.680 RESID 45 (H): -0.676 0.274 ----- -5.620 -8.068 -0.549 RESID 46 (F): 0.141 -0.275 ----- 1.566 -2.987 1.370 RESID 47 (L): -2.520 0.274 ----- -2.279 -0.950 -0.572 RESID 48 (L): 0.394 0.329 ----- -3.521 -1.568 0.985 RESID 49 (N): 1.913 -0.125 ----- -4.030 -3.214 0.489 RESID 50 (R): -2.150 -0.113 ----- -2.540 -2.382 -0.180 RESID 51 (D): -1.695 -0.035 ----- -2.776 -1.911 -0.431 RESID 52 (G): -1.110 ----- ----- -2.489 ----- 0.053 RESID 53 (K): 1.336 -0.121 ----- -2.856 -4.659 0.456 RESID 54 (R): -3.048 -0.286 ----- -2.512 -3.024 -0.246 RESID 55 (R): 4.330 -0.699 ----- -2.232 -3.939 0.248 RESID 56 (G): 0.027 ----- ----- -1.682 ----- 0.175 RESID 57 (D): -2.489 0.892 ----- -3.839 -2.578 0.153 RESID 58 (A): 3.610 0.236 ----- -3.578 -2.922 0.839 RESID 59 (L): 1.378 -0.055 ----- -3.703 -5.196 -0.284 RESID 60 (I): 2.495 0.299 ----- -1.638 -0.793 0.770 RESID 61 (E): -1.141 0.207 ----- -4.614 -0.583 0.129 RESID 62 (M): -5.439 0.437 ----- -4.618 -4.663 0.941 RESID 63 (E): -5.566 0.016 ----- -1.720 -2.366 -0.690 RESID 64 (S): 0.677 -0.160 ----- -2.625 -0.215 0.178 RESID 65 (E): -0.956 -0.531 ----- -4.171 -3.596 -0.592 RESID 66 (Q): 1.882 -0.162 ----- -2.409 -2.737 -0.516 RESID 67 (D): 0.117 -0.216 ----- -1.075 0.482 -0.743 RESID 68 (V): -2.129 -0.512 ----- -0.818 -2.860 0.093 RESID 69 (Q): -2.365 -0.261 ----- -2.854 -2.852 -0.665 RESID 70 (K): 1.438 -0.128 ----- -2.281 -1.424 0.332 RESID 71 (A): 3.315 -0.113 ----- -1.701 -1.833 0.876 RESID 72 (L): -3.058 -0.286 ----- -3.283 -2.531 -0.335 RESID 73 (E): -0.803 -0.005 ----- -4.048 -2.402 -0.722 RESID 74 (K): -0.423 -0.245 ----- -3.557 -2.801 0.053 RESID 75 (H): -0.733 0.015 ----- -3.668 0.411 -1.282 RESID 76 (R): 4.570 -0.087 ----- -0.049 3.234 1.442 RESID 77 (M): -0.963 -0.298 ----- -2.238 -3.682 -0.048 RESID 78 (Y): 0.309 -0.252 ----- -0.393 -3.060 0.012 RESID 79 (M): 4.479 -0.007 ----- -2.080 -2.825 0.774 RESID 80 (G): 9.274 ----- ----- -2.775 ----- 0.118 RESID 81 (Q): 6.774 -0.414 ----- -2.221 -2.705 0.445 RESID 82 (R): -2.168 -0.229 ----- -3.427 -3.256 0.060 RESID 84 (V): 6.581 -0.147 ----- -1.905 -4.609 -0.011 RESID 86 (V): -3.477 -0.225 ----- -1.491 -1.870 ----- RESID 87 (Y): -3.688 -0.186 ----- -2.948 -2.728 -0.158 RESID 88 (E): 1.937 -0.215 ----- -2.561 -2.281 -0.028 RESID 89 (I): 4.894 0.019 ----- -3.560 -3.547 -0.113 RESID 90 (N): 5.406 -0.233 ----- -2.129 -2.653 0.580 RESID 91 (N): -2.463 -0.020 ----- -1.675 -2.306 -0.564 RESID 92 (E): -0.666 0.068 ----- -3.182 -2.494 0.481 RESID 93 (D): 1.345 -0.231 ----- -2.606 -2.758 -0.187 RESID 94 (V): -0.556 -0.329 ----- -2.871 -2.361 -0.387 RESID 95 (D): -0.172 -0.089 ----- -3.062 -1.751 0.230 RESID 96 (A): -1.553 -0.214 ----- -2.467 -2.908 0.205 RESID 97 (L): 0.525 0.022 ----- -2.882 -2.523 -0.763 RESID 98 (M): 2.292 -0.090 ----- -3.508 -4.084 0.839 RESID 99 (K): -0.541 -0.105 ----- -2.476 -1.834 0.440 RESID 100 (S): 0.016 -0.049 ----- -2.672 -2.353 -0.064 RESID 101 (L): 2.873 -0.352 ----- -1.248 -2.983 -0.323 RESID 102 (Q): -2.858 -0.117 ----- -2.305 -0.174 -0.588 RESID 103 (V): -1.650 0.104 ----- -2.861 0.316 -0.049 RESID 104 (K): 2.907 -0.024 ----- -2.414 -1.958 0.831 RESID 105 (S): -2.515 -0.216 ----- -1.980 -2.432 -0.060 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 101 Average Difference: -0.373 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 95 Average Difference: 0.103 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.740 ppm Count: 102 Average Difference: 2.516 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 3.255 ppm Count: 96 Average Difference: 2.686 +/- 1.848 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 100 Average Difference: -0.065 +/- 0.566 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 117.638 1.229 RESID 2 (S): HA 4.707 4.707 4.455 0.252 RESID 2 (S): CA 55.678 55.678 59.548 -3.870 RESID 2 (S): CB 61.009 61.009 63.289 -2.280 RESID 2 (S): H 8.195 8.195 8.311 -0.116 RESID 3 (K): N 123.188 123.188 122.864 0.324 RESID 3 (K): CA 53.708 53.708 56.219 -2.511 RESID 3 (K): CB 30.374 30.374 32.511 -2.137 RESID 3 (K): H 8.427 8.427 8.342 0.085 RESID 4 (L): N 123.342 123.342 124.230 -0.888 RESID 4 (L): HA 4.204 4.204 4.283 -0.079 RESID 4 (L): CA 52.990 52.990 55.503 -2.513 RESID 4 (L): CB 39.667 39.667 42.637 -2.970 RESID 4 (L): H 8.311 8.311 8.120 0.191 RESID 5 (E): N 120.431 120.431 119.085 1.346 RESID 5 (E): HA 4.157 4.157 4.420 -0.263 RESID 5 (E): CA 54.230 54.230 56.030 -1.800 RESID 5 (E): CB 27.847 27.847 30.286 -2.439 RESID 5 (E): H 8.321 8.321 8.536 -0.215 RESID 6 (E): N 120.027 120.027 115.769 4.258 RESID 6 (E): HA 4.191 4.191 4.528 -0.337 RESID 6 (E): CA 53.842 53.842 55.681 -1.839 RESID 6 (E): CB 27.723 27.723 31.210 -3.487 RESID 6 (E): H 8.177 8.177 7.699 0.478 RESID 7 (E): N 121.663 121.663 119.643 2.020 RESID 7 (E): HA 4.191 4.191 4.431 -0.240 RESID 7 (E): CA 53.679 53.679 56.657 -2.978 RESID 7 (E): CB 27.548 27.548 31.127 -3.579 RESID 7 (E): H 8.228 8.228 8.774 -0.546 RESID 8 (V): N 120.733 120.733 118.216 2.517 RESID 8 (V): HA 4.086 4.086 4.283 -0.197 RESID 8 (V): CA 59.139 59.139 61.082 -1.943 RESID 8 (V): CB 30.700 30.700 32.801 -2.102 RESID 8 (V): H 8.102 8.102 7.617 0.485 RESID 9 (D): N 124.190 124.190 120.849 3.341 RESID 9 (D): HA 4.557 4.557 4.630 -0.073 RESID 9 (D): CA 51.180 51.180 54.355 -3.175 RESID 9 (D): CB 38.781 38.781 42.521 -3.740 RESID 9 (D): H 8.313 8.313 8.439 -0.126 RESID 10 (D): N 120.966 120.966 120.345 0.621 RESID 10 (D): HA 4.379 4.379 4.588 -0.209 RESID 10 (D): CA 51.555 51.555 54.730 -3.175 RESID 10 (D): CB 39.138 39.138 40.417 -1.279 RESID 10 (D): H 8.106 8.106 8.489 -0.383 RESID 11 (V): N 119.321 119.321 121.473 -2.152 RESID 11 (V): HA 3.919 3.919 4.088 -0.169 RESID 11 (V): CA 58.721 58.721 60.704 -1.983 RESID 11 (V): CB 31.300 31.300 34.801 -3.501 RESID 11 (V): H 7.528 7.528 7.619 -0.091 RESID 12 (F): N 125.723 125.723 125.913 -0.190 RESID 12 (F): HA 4.586 4.586 4.741 -0.155 RESID 12 (F): CA 53.764 53.764 55.507 -1.743 RESID 12 (F): CB 37.698 37.698 38.105 -0.407 RESID 12 (F): H 8.573 8.573 8.350 0.223 RESID 13 (L): N 123.923 123.923 121.138 2.785 RESID 13 (L): HA 5.232 5.232 4.825 0.407 RESID 13 (L): CA 51.361 51.361 54.224 -2.863 RESID 13 (L): CB 44.651 44.651 46.308 -1.657 RESID 13 (L): H 8.794 8.794 7.487 1.307 RESID 14 (I): N 114.563 114.563 117.165 -2.602 RESID 14 (I): HA 4.891 4.891 4.999 -0.108 RESID 14 (I): CA 55.381 55.381 59.401 -4.019 RESID 14 (I): CB 39.318 39.318 42.623 -3.305 RESID 14 (I): H 8.316 8.316 8.068 0.248 RESID 15 (R): N 122.555 122.555 118.584 3.971 RESID 15 (R): HA 5.334 5.334 5.278 0.056 RESID 15 (R): CA 51.293 51.293 53.853 -2.560 RESID 15 (R): CB 31.850 31.850 34.402 -2.552 RESID 15 (R): H 9.231 9.231 9.155 0.076 RESID 16 (A): N 127.755 127.755 123.095 4.660 RESID 16 (A): HA 5.696 5.696 4.961 0.735 RESID 16 (A): CA 46.775 46.775 50.368 -3.593 RESID 16 (A): CB 18.337 18.337 22.005 -3.668 RESID 16 (A): H 9.005 9.005 8.440 0.565 RESID 17 (Q): N 121.076 121.076 118.498 2.578 RESID 17 (Q): HA 5.135 5.135 4.761 0.374 RESID 17 (Q): CA 51.832 51.832 55.337 -3.505 RESID 17 (Q): CB 30.738 30.738 32.989 -2.251 RESID 17 (Q): H 9.557 9.557 8.062 1.495 RESID 18 (G): N 110.950 110.950 107.327 3.623 RESID 18 (G): CA 42.822 42.822 45.288 -2.466 RESID 18 (G): H 8.294 8.294 8.592 -0.298 RESID 19 (L): N 118.809 118.809 121.475 -2.666 RESID 19 (L): HA 4.032 4.032 4.275 -0.243 RESID 19 (L): CA 50.705 50.705 53.100 -2.396 RESID 19 (L): CB 37.568 37.568 41.258 -3.690 RESID 19 (L): H 8.292 8.292 7.675 0.617 RESID 20 (P): HA 4.292 4.292 4.073 0.219 RESID 20 (P): CA 60.101 60.101 62.282 -2.180 RESID 20 (P): CB 29.199 29.199 32.147 -2.947 RESID 21 (W): N 124.383 124.383 120.232 4.151 RESID 21 (W): HA 4.690 4.690 4.497 0.193 RESID 21 (W): CA 56.237 56.237 59.322 -3.085 RESID 21 (W): CB 25.965 25.965 28.273 -2.308 RESID 21 (W): H 8.527 8.527 7.637 0.890 RESID 22 (S): N 109.532 109.532 117.051 -7.519 RESID 22 (S): HA 4.099 4.099 4.455 -0.356 RESID 22 (S): CA 54.162 54.162 58.987 -4.825 RESID 22 (S): CB 60.334 60.334 61.190 -0.856 RESID 22 (S): H 7.436 7.436 8.525 -1.089 RESID 23 (C): N 119.744 119.744 120.399 -0.655 RESID 23 (C): HA 4.466 4.466 4.242 0.224 RESID 23 (C): CA 55.975 55.975 60.944 -4.969 RESID 23 (C): CB 25.489 25.489 27.950 -2.461 RESID 23 (C): H 7.221 7.221 7.766 -0.544 RESID 24 (T): N 115.371 115.371 122.084 -6.713 RESID 24 (T): HA 4.697 4.697 4.532 0.165 RESID 24 (T): CA 57.172 57.172 61.245 -4.073 RESID 24 (T): CB 56.222 56.222 70.614 -14.392 RESID 24 (T): H 9.082 9.082 7.879 1.203 RESID 25 (M): N 118.539 118.539 121.709 -3.170 RESID 25 (M): HA 4.161 4.161 4.124 0.037 RESID 25 (M): CA 57.241 57.241 58.132 -0.890 RESID 25 (M): CB 29.452 29.452 32.355 -2.904 RESID 25 (M): H 8.794 8.794 8.666 0.128 RESID 26 (E): N 118.967 118.967 119.411 -0.444 RESID 26 (E): HA 3.802 3.802 3.861 -0.059 RESID 26 (E): CA 57.247 57.247 59.772 -2.525 RESID 26 (E): CB 26.663 26.663 29.123 -2.460 RESID 26 (E): H 8.462 8.462 8.474 -0.012 RESID 27 (D): N 118.711 118.711 118.343 0.368 RESID 27 (D): HA 4.299 4.299 4.456 -0.157 RESID 27 (D): CA 55.071 55.071 56.976 -1.905 RESID 27 (D): CB 38.656 38.656 40.593 -1.937 RESID 27 (D): H 7.812 7.812 7.691 0.121 RESID 28 (V): N 120.825 120.825 120.085 0.740 RESID 28 (V): HA 3.444 3.444 3.665 -0.221 RESID 28 (V): CA 64.841 64.841 65.518 -0.677 RESID 28 (V): CB 29.052 29.052 31.297 -2.245 RESID 28 (V): H 7.528 7.528 7.526 0.002 RESID 29 (L): N 120.586 120.586 121.238 -0.652 RESID 29 (L): HA 3.778 3.778 3.924 -0.146 RESID 29 (L): CA 55.982 55.982 58.534 -2.552 RESID 29 (L): CB 38.954 38.954 41.085 -2.131 RESID 29 (L): H 8.399 8.399 8.477 -0.078 RESID 30 (N): N 114.059 114.059 116.091 -2.032 RESID 30 (N): HA 4.398 4.398 4.471 -0.073 RESID 30 (N): CA 52.480 52.480 56.247 -3.767 RESID 30 (N): CB 36.132 36.132 38.682 -2.550 RESID 30 (N): H 8.156 8.156 7.947 0.209 RESID 31 (F): N 123.816 123.816 121.720 2.096 RESID 31 (F): HA 4.127 4.127 4.100 0.027 RESID 31 (F): CA 58.819 58.819 60.515 -1.696 RESID 31 (F): CB 37.176 37.176 38.868 -1.692 RESID 31 (F): H 8.033 8.033 8.052 -0.019 RESID 32 (F): N 115.681 115.681 113.947 1.734 RESID 32 (F): HA 4.653 4.653 4.717 -0.064 RESID 32 (F): CA 54.039 54.039 55.039 -1.000 RESID 32 (F): CB 35.047 35.047 38.507 -3.460 RESID 32 (F): H 7.622 7.622 8.046 -0.424 RESID 33 (S): N 113.797 113.797 117.748 -3.951 RESID 33 (S): HA 4.111 4.111 4.278 -0.167 RESID 33 (S): CA 59.041 59.041 60.905 -1.864 RESID 33 (S): CB 60.339 60.339 63.055 -2.716 RESID 33 (S): H 6.834 6.834 7.982 -1.148 RESID 34 (D): N 119.155 119.155 119.852 -0.697 RESID 34 (D): HA 4.581 4.581 4.890 -0.309 RESID 34 (D): CA 51.606 51.606 52.510 -0.904 RESID 34 (D): CB 37.727 37.727 41.172 -3.445 RESID 34 (D): H 8.717 8.717 7.874 0.843 RESID 35 (C): N 117.269 117.269 116.531 0.738 RESID 35 (C): HA 4.508 4.508 4.956 -0.448 RESID 35 (C): CA 54.961 54.961 55.896 -0.935 RESID 35 (C): CB 27.986 27.986 31.089 -3.103 RESID 35 (C): H 8.009 8.009 7.785 0.224 RESID 36 (R): N 123.980 123.980 121.387 2.593 RESID 36 (R): HA 4.289 4.289 4.613 -0.324 RESID 36 (R): CA 52.728 52.728 54.639 -1.911 RESID 36 (R): CB 26.279 26.279 31.301 -5.022 RESID 36 (R): H 8.666 8.666 8.543 0.123 RESID 37 (I): N 128.014 128.014 125.192 2.822 RESID 37 (I): HA 4.211 4.211 4.102 0.109 RESID 37 (I): CA 58.579 58.579 62.375 -3.796 RESID 37 (I): CB 36.026 36.026 38.635 -2.609 RESID 37 (I): H 8.084 8.084 8.805 -0.721 RESID 38 (R): N 133.264 133.264 128.645 4.619 RESID 38 (R): HA 3.845 3.845 4.044 -0.199 RESID 38 (R): CA 54.767 54.767 57.632 -2.865 RESID 38 (R): CB 27.829 27.829 31.013 -3.184 RESID 38 (R): H 8.662 8.662 8.702 -0.040 RESID 39 (N): N 117.723 117.723 120.445 -2.722 RESID 39 (N): HA 4.182 4.182 4.336 -0.154 RESID 39 (N): CA 51.702 51.702 54.685 -2.983 RESID 39 (N): CB 34.846 34.846 37.721 -2.875 RESID 39 (N): H 8.992 8.992 9.408 -0.416 RESID 40 (G): N 108.314 108.314 107.469 0.845 RESID 40 (G): CA 44.283 44.283 46.691 -2.408 RESID 40 (G): H 7.949 7.949 8.197 -0.248 RESID 41 (E): N 124.398 124.398 121.034 3.364 RESID 41 (E): HA 3.812 3.812 4.513 -0.701 RESID 41 (E): CA 56.741 56.741 56.639 0.103 RESID 41 (E): CB 26.718 26.718 31.016 -4.298 RESID 41 (E): H 9.235 9.235 7.993 1.242 RESID 42 (N): N 113.155 113.155 119.792 -6.637 RESID 42 (N): HA 4.507 4.507 4.622 -0.115 RESID 42 (N): CA 51.901 51.901 55.580 -3.679 RESID 42 (N): CB 36.065 36.065 38.813 -2.748 RESID 42 (N): H 7.523 7.523 8.036 -0.513 RESID 43 (G): N 109.898 109.898 106.229 3.669 RESID 43 (G): CA 42.561 42.561 45.223 -2.662 RESID 43 (G): H 8.131 8.131 7.785 0.346 RESID 44 (I): N 119.116 119.116 123.118 -4.002 RESID 44 (I): HA 3.777 3.777 4.206 -0.429 RESID 44 (I): CA 58.280 58.280 62.459 -4.179 RESID 44 (I): CB 36.145 36.145 37.057 -0.912 RESID 44 (I): H 6.715 6.715 7.403 -0.688 RESID 45 (H): N 124.064 124.064 128.498 -4.434 RESID 45 (H): HA 4.883 4.883 4.576 0.307 RESID 45 (H): CA 49.681 49.681 56.321 -6.640 RESID 45 (H): CB 25.934 25.934 32.436 -6.502 RESID 45 (H): H 8.493 8.493 9.301 -0.808 RESID 46 (F): N 123.886 123.886 120.730 3.156 RESID 46 (F): HA 4.563 4.563 4.877 -0.314 RESID 46 (F): CA 57.122 57.122 56.863 0.259 RESID 46 (F): CB 36.299 36.299 41.268 -4.969 RESID 46 (F): H 9.014 9.014 7.237 1.777 RESID 47 (L): N 124.343 124.343 125.894 -1.551 RESID 47 (L): HA 4.504 4.504 4.590 -0.086 RESID 47 (L): CA 51.885 51.885 54.258 -2.373 RESID 47 (L): CB 38.896 38.896 42.371 -3.475 RESID 47 (L): H 8.066 8.066 8.905 -0.839 RESID 48 (L): N 122.809 122.809 122.803 0.006 RESID 48 (L): HA 4.825 4.825 4.652 0.173 RESID 48 (L): CA 50.930 50.930 52.586 -1.656 RESID 48 (L): CB 41.655 41.655 43.368 -1.713 RESID 48 (L): H 8.754 8.754 8.227 0.527 RESID 49 (N): N 119.420 119.420 117.710 1.710 RESID 49 (N): HA 4.791 4.791 4.679 0.112 RESID 49 (N): CA 48.595 48.595 53.107 -4.512 RESID 49 (N): CB 36.735 36.735 39.635 -2.900 RESID 49 (N): H 8.757 8.757 8.264 0.493 RESID 50 (R): N 119.367 119.367 117.895 1.472 RESID 50 (R): HA 4.026 4.026 4.188 -0.162 RESID 50 (R): CA 55.918 55.918 57.759 -1.841 RESID 50 (R): CB 27.194 27.194 29.302 -2.108 RESID 50 (R): H 8.618 8.618 8.768 -0.150 RESID 51 (D): N 116.650 116.650 116.766 -0.116 RESID 51 (D): HA 4.585 4.585 4.678 -0.093 RESID 51 (D): CA 51.280 51.280 53.797 -2.517 RESID 51 (D): CB 38.544 38.544 41.300 -2.756 RESID 51 (D): H 7.577 7.577 7.725 -0.148 RESID 52 (G): N 107.719 107.719 108.477 -0.758 RESID 52 (G): CA 43.341 43.341 46.029 -2.688 RESID 52 (G): H 8.171 8.171 8.321 -0.150 RESID 53 (K): N 119.174 119.174 118.191 0.983 RESID 53 (K): HA 4.419 4.419 4.765 -0.346 RESID 53 (K): CA 51.788 51.788 55.036 -3.248 RESID 53 (K): CB 30.976 30.976 32.605 -1.629 RESID 53 (K): H 7.750 7.750 7.516 0.234 RESID 54 (R): N 121.126 121.126 124.507 -3.381 RESID 54 (R): HA 4.169 4.169 4.454 -0.285 RESID 54 (R): CA 54.949 54.949 56.737 -1.788 RESID 54 (R): CB 28.054 28.054 32.201 -4.147 RESID 54 (R): H 8.570 8.570 8.774 -0.204 RESID 55 (R): N 121.856 121.856 118.620 3.236 RESID 55 (R): HA 4.041 4.041 4.632 -0.591 RESID 55 (R): CA 53.172 53.172 55.553 -2.381 RESID 55 (R): CB 29.692 29.692 33.447 -3.755 RESID 55 (R): H 8.352 8.352 7.958 0.394 RESID 56 (G): N 108.554 108.554 107.933 0.621 RESID 56 (G): CA 43.461 43.461 44.340 -0.879 RESID 56 (G): H 8.683 8.683 8.641 0.042 RESID 57 (D): N 117.136 117.136 118.037 -0.901 RESID 57 (D): HA 5.757 5.757 5.277 0.480 RESID 57 (D): CA 49.244 49.244 52.123 -2.879 RESID 57 (D): CB 41.265 41.265 43.873 -2.608 RESID 57 (D): H 8.018 8.018 7.553 0.465 RESID 58 (A): N 122.425 122.425 119.466 2.959 RESID 58 (A): HA 5.105 5.105 4.944 0.161 RESID 58 (A): CA 48.358 48.358 51.922 -3.564 RESID 58 (A): CB 19.444 19.444 22.174 -2.730 RESID 58 (A): H 9.137 9.137 7.969 1.168 RESID 59 (L): N 121.454 121.454 120.738 0.716 RESID 59 (L): HA 5.247 5.247 5.143 0.104 RESID 59 (L): CA 50.358 50.358 53.899 -3.541 RESID 59 (L): CB 42.166 42.166 45.701 -3.535 RESID 59 (L): H 8.604 8.604 8.604 0.000 RESID 60 (I): N 123.974 123.974 124.800 -0.826 RESID 60 (I): HA 4.838 4.838 4.605 0.233 RESID 60 (I): CA 57.384 57.384 58.731 -1.347 RESID 60 (I): CB 38.147 38.147 39.329 -1.182 RESID 60 (I): H 9.081 9.081 9.112 -0.031 RESID 61 (E): N 126.177 126.177 126.901 -0.724 RESID 61 (E): HA 4.545 4.545 4.603 -0.058 RESID 61 (E): CA 52.464 52.464 55.157 -2.693 RESID 61 (E): CB 29.517 29.517 29.657 -0.140 RESID 61 (E): H 8.832 8.832 8.468 0.364 RESID 62 (M): N 121.191 121.191 126.141 -4.950 RESID 62 (M): HA 5.131 5.131 4.640 0.491 RESID 62 (M): CA 49.938 49.938 54.804 -4.866 RESID 62 (M): CB 30.874 30.874 34.482 -3.608 RESID 62 (M): H 8.854 8.854 7.899 0.955 RESID 63 (E): N 117.598 117.598 121.479 -3.881 RESID 63 (E): HA 4.071 4.071 4.263 -0.192 RESID 63 (E): CA 57.155 57.155 58.467 -1.312 RESID 63 (E): CB 28.080 28.080 30.658 -2.578 RESID 63 (E): H 8.092 8.092 8.605 -0.513 RESID 64 (S): N 109.627 109.627 113.652 -4.025 RESID 64 (S): HA 4.113 4.113 3.744 0.369 RESID 64 (S): CA 54.607 54.607 56.607 -2.000 RESID 64 (S): CB 65.273 65.273 65.821 -0.548 RESID 64 (S): H 7.710 7.710 7.889 -0.179 RESID 65 (E): N 121.394 121.394 122.258 -0.864 RESID 65 (E): HA 3.485 3.485 4.046 -0.561 RESID 65 (E): CA 56.100 56.100 60.465 -4.365 RESID 65 (E): CB 26.282 26.282 29.959 -3.677 RESID 65 (E): H 8.364 8.364 8.290 0.074 RESID 66 (Q): N 118.987 118.987 117.754 1.233 RESID 66 (Q): HA 3.902 3.902 3.909 -0.007 RESID 66 (Q): CA 56.438 56.438 59.623 -3.185 RESID 66 (Q): CB 25.394 25.394 28.266 -2.872 RESID 66 (Q): H 7.979 7.979 8.617 -0.638 RESID 67 (D): N 118.539 118.539 117.884 0.655 RESID 67 (D): HA 4.334 4.334 4.398 -0.064 RESID 67 (D): CA 55.727 55.727 56.910 -1.183 RESID 67 (D): CB 41.607 41.607 40.538 1.069 RESID 67 (D): H 7.325 7.325 7.654 -0.329 RESID 68 (V): N 119.502 119.502 120.667 -1.165 RESID 68 (V): HA 3.175 3.175 3.587 -0.412 RESID 68 (V): CA 64.830 64.830 66.085 -1.256 RESID 68 (V): CB 28.834 28.834 31.377 -2.543 RESID 68 (V): H 7.165 7.165 7.175 -0.010 RESID 69 (Q): N 115.899 115.899 118.119 -2.220 RESID 69 (Q): HA 3.734 3.734 3.974 -0.240 RESID 69 (Q): CA 56.404 56.404 58.109 -1.705 RESID 69 (Q): CB 25.212 25.212 27.863 -2.651 RESID 69 (Q): H 7.718 7.718 8.375 -0.657 RESID 70 (K): N 118.403 118.403 116.885 1.518 RESID 70 (K): HA 3.928 3.928 4.190 -0.262 RESID 70 (K): CA 55.937 55.937 58.197 -2.260 RESID 70 (K): CB 29.946 29.946 32.137 -2.191 RESID 70 (K): H 7.767 7.767 8.282 -0.515 RESID 71 (A): N 124.650 124.650 121.010 3.640 RESID 71 (A): HA 4.027 4.027 3.630 0.397 RESID 71 (A): CA 52.743 52.743 54.115 -1.372 RESID 71 (A): CB 16.114 16.114 18.524 -2.410 RESID 71 (A): H 8.160 8.160 7.400 0.760 RESID 72 (L): N 116.557 116.557 119.118 -2.561 RESID 72 (L): HA 3.794 3.794 3.894 -0.100 RESID 72 (L): CA 54.664 54.664 57.036 -2.372 RESID 72 (L): CB 38.833 38.833 41.102 -2.269 RESID 72 (L): H 8.055 8.055 7.808 0.247 RESID 73 (E): N 117.807 117.807 120.365 -2.558 RESID 73 (E): HA 4.090 4.090 3.978 0.112 RESID 73 (E): CA 55.462 55.462 59.327 -3.865 RESID 73 (E): CB 26.806 26.806 29.339 -2.533 RESID 73 (E): H 7.369 7.369 7.975 -0.606 RESID 74 (K): N 116.715 116.715 115.193 1.522 RESID 74 (K): HA 4.192 4.192 4.590 -0.398 RESID 74 (K): CA 51.741 51.741 54.913 -3.172 RESID 74 (K): CB 28.464 28.464 31.472 -3.008 RESID 74 (K): H 7.805 7.805 7.774 0.031 RESID 75 (H): N 117.177 117.177 118.837 -1.660 RESID 75 (H): HA 4.328 4.328 4.437 -0.109 RESID 75 (H): CA 55.811 55.811 58.291 -2.479 RESID 75 (H): CB 29.583 29.583 29.417 0.166 RESID 75 (H): H 7.184 7.184 8.248 -1.064 RESID 76 (R): N 121.753 121.753 117.039 4.714 RESID 76 (R): HA 4.306 4.306 4.441 -0.135 RESID 76 (R): CA 55.719 55.719 55.026 0.693 RESID 76 (R): CB 33.288 33.288 31.297 1.990 RESID 76 (R): H 9.042 9.042 8.031 1.011 RESID 77 (M): N 117.206 117.206 118.661 -1.455 RESID 77 (M): HA 4.598 4.598 4.676 -0.078 RESID 77 (M): CA 52.590 52.590 55.665 -3.075 RESID 77 (M): CB 31.234 31.234 34.155 -2.921 RESID 77 (M): H 7.835 7.835 7.665 0.170 RESID 78 (Y): N 117.960 117.960 118.245 -0.285 RESID 78 (Y): HA 4.602 4.602 4.856 -0.254 RESID 78 (Y): CA 56.028 56.028 56.986 -0.958 RESID 78 (Y): CB 37.334 37.334 39.050 -1.716 RESID 78 (Y): H 8.359 8.359 8.363 -0.004 RESID 79 (M): N 124.673 124.673 125.221 -0.548 RESID 79 (M): HA 4.325 4.325 4.403 -0.078 RESID 79 (M): CA 52.338 52.338 55.944 -3.606 RESID 79 (M): CB 31.907 31.907 31.501 0.406 RESID 79 (M): H 8.642 8.642 8.579 0.063 RESID 80 (G): N 115.191 115.191 116.405 -1.214 RESID 80 (G): CA 44.426 44.426 47.232 -2.806 RESID 80 (G): H 8.709 8.709 8.763 -0.054 RESID 81 (Q): N 121.981 121.981 122.636 -0.655 RESID 81 (Q): HA 4.147 4.147 4.532 -0.385 RESID 81 (Q): CA 53.557 53.557 55.907 -2.350 RESID 81 (Q): CB 26.736 26.736 29.494 -2.757 RESID 81 (Q): H 8.598 8.598 8.178 0.420 RESID 82 (R): N 118.652 118.652 122.628 -3.976 RESID 82 (R): HA 4.500 4.500 4.727 -0.227 RESID 82 (R): CA 51.593 51.593 54.533 -2.940 RESID 82 (R): CB 29.507 29.507 32.673 -3.166 RESID 82 (R): H 7.660 7.660 8.207 -0.547 RESID 84 (V): N 125.216 125.216 121.593 3.623 RESID 84 (V): HA 4.318 4.318 3.970 0.348 RESID 84 (V): CA 58.647 58.647 60.848 -2.201 RESID 84 (V): CB 31.015 31.015 36.056 -5.040 RESID 84 (V): H 8.222 8.222 7.806 0.416 RESID 86 (V): N 120.000 120.000 120.625 -0.625 RESID 86 (V): HA 4.807 4.807 4.724 0.083 RESID 86 (V): CA 58.928 58.928 61.022 -2.094 RESID 86 (V): CB 33.201 33.201 33.493 -0.292 RESID 87 (Y): N 120.377 120.377 125.708 -5.331 RESID 87 (Y): HA 4.624 4.624 4.828 -0.204 RESID 87 (Y): CA 53.444 53.444 56.920 -3.476 RESID 87 (Y): CB 40.105 40.105 42.303 -2.198 RESID 87 (Y): H 8.731 8.731 8.941 -0.210 RESID 88 (E): N 122.304 122.304 123.250 -0.946 RESID 88 (E): HA 4.350 4.350 4.330 0.020 RESID 88 (E): CA 53.640 53.640 56.457 -2.817 RESID 88 (E): CB 28.430 28.430 30.843 -2.413 RESID 88 (E): H 8.873 8.873 8.750 0.123 RESID 89 (I): N 125.082 125.082 122.001 3.081 RESID 89 (I): HA 4.258 4.258 4.245 0.013 RESID 89 (I): CA 55.831 55.831 59.333 -3.502 RESID 89 (I): CB 34.985 34.985 38.717 -3.732 RESID 89 (I): H 7.983 7.983 7.898 0.085 RESID 90 (N): N 126.142 126.142 122.751 3.391 RESID 90 (N): HA 4.591 4.591 4.792 -0.201 RESID 90 (N): CA 50.615 50.615 52.493 -1.878 RESID 90 (N): CB 36.638 36.638 40.170 -3.532 RESID 90 (N): H 8.890 8.890 8.465 0.425 RESID 91 (N): N 121.333 121.333 122.315 -0.982 RESID 91 (N): HA 4.296 4.296 4.315 -0.019 RESID 91 (N): CA 53.950 53.950 56.331 -2.381 RESID 91 (N): CB 36.305 36.305 38.526 -2.221 RESID 91 (N): H 8.867 8.867 9.053 -0.186 RESID 92 (E): N 117.848 117.848 117.356 0.492 RESID 92 (E): HA 4.092 4.092 4.058 0.034 RESID 92 (E): CA 55.551 55.551 58.779 -3.228 RESID 92 (E): CB 26.767 26.767 29.173 -2.406 RESID 92 (E): H 8.869 8.869 8.610 0.259 RESID 93 (D): N 118.819 118.819 118.348 0.471 RESID 93 (D): HA 4.652 4.652 4.879 -0.227 RESID 93 (D): CA 52.137 52.137 53.919 -1.782 RESID 93 (D): CB 39.522 39.522 41.143 -1.621 RESID 93 (D): H 7.965 7.965 7.986 -0.021 RESID 94 (V): N 120.480 120.480 119.349 1.131 RESID 94 (V): HA 3.274 3.274 3.975 -0.701 RESID 94 (V): CA 64.179 64.179 64.745 -0.566 RESID 94 (V): CB 29.477 29.477 33.084 -3.607 RESID 94 (V): H 7.406 7.406 7.954 -0.548 RESID 95 (D): N 119.806 119.806 120.745 -0.939 RESID 95 (D): HA 4.155 4.155 4.284 -0.129 RESID 95 (D): CA 55.216 55.216 58.257 -3.041 RESID 95 (D): CB 38.627 38.627 40.762 -2.135 RESID 95 (D): H 8.342 8.342 7.786 0.556 RESID 96 (A): N 119.946 119.946 121.824 -1.878 RESID 96 (A): HA 3.926 3.926 4.262 -0.336 RESID 96 (A): CA 52.140 52.140 54.478 -2.338 RESID 96 (A): CB 15.676 15.676 18.514 -2.838 RESID 96 (A): H 8.162 8.162 8.301 -0.139 RESID 97 (L): N 119.391 119.391 120.142 -0.751 RESID 97 (L): HA 3.985 3.985 3.988 -0.003 RESID 97 (L): CA 54.831 54.831 58.013 -3.182 RESID 97 (L): CB 39.438 39.438 41.300 -1.862 RESID 97 (L): H 7.679 7.679 7.528 0.151 RESID 98 (M): N 118.055 118.055 116.122 1.933 RESID 98 (M): HA 4.128 4.128 4.034 0.094 RESID 98 (M): CA 54.606 54.606 58.741 -4.135 RESID 98 (M): CB 27.902 27.902 31.781 -3.879 RESID 98 (M): H 8.504 8.504 7.728 0.776 RESID 99 (K): N 119.351 119.351 117.133 2.218 RESID 99 (K): HA 3.971 3.971 4.302 -0.331 RESID 99 (K): CA 56.301 56.301 57.557 -1.256 RESID 99 (K): CB 29.692 29.692 32.032 -2.340 RESID 99 (K): H 7.986 7.986 7.394 0.592 RESID 100 (S): N 114.964 114.964 115.398 -0.434 RESID 100 (S): HA 4.268 4.268 4.229 0.039 RESID 100 (S): CA 57.764 57.764 61.316 -3.553 RESID 100 (S): CB 60.753 60.753 63.390 -2.637 RESID 100 (S): H 7.711 7.711 8.160 -0.449 RESID 101 (L): N 120.679 120.679 120.275 0.404 RESID 101 (L): HA 4.160 4.160 4.098 0.062 RESID 101 (L): CA 52.893 52.893 56.404 -3.511 RESID 101 (L): CB 39.541 39.541 41.320 -1.779 RESID 101 (L): H 7.405 7.405 7.610 -0.205 RESID 102 (Q): N 117.646 117.646 117.790 -0.144 RESID 102 (Q): HA 4.195 4.195 4.239 -0.044 RESID 102 (Q): CA 53.360 53.360 55.798 -2.438 RESID 102 (Q): CB 26.480 26.480 27.041 -0.561 RESID 102 (Q): H 7.588 7.588 8.162 -0.574 RESID 103 (V): N 120.269 120.269 119.684 0.585 RESID 103 (V): HA 4.015 4.015 4.273 -0.258 RESID 103 (V): CA 59.755 59.755 61.699 -1.944 RESID 103 (V): CB 30.579 30.579 31.572 -0.993 RESID 103 (V): H 7.839 7.839 7.752 0.087 RESID 104 (K): N 125.201 125.201 125.788 -0.587 RESID 104 (K): HA 4.343 4.343 4.500 -0.157 RESID 104 (K): CA 53.348 53.348 56.107 -2.759 RESID 104 (K): CB 30.634 30.634 33.403 -2.769 RESID 104 (K): H 8.364 8.364 8.269 0.095 RESID 105 (S): N 117.664 117.664 117.514 0.150 RESID 105 (S): HA 4.401 4.401 4.468 -0.067 RESID 105 (S): CA 55.611 55.611 58.924 -3.313 RESID 105 (S): CB 61.286 61.286 63.569 -2.283 RESID 105 (S): H 8.354 8.354 8.446 -0.092 N HA C CA CB H RESID 3 (K): 0.324 ----- ----- -2.511 -2.137 0.085 RESID 4 (L): -0.888 -0.079 ----- -2.513 -2.970 0.191 RESID 5 (E): 1.346 -0.263 ----- -1.800 -2.439 -0.215 RESID 6 (E): 4.258 -0.337 ----- -1.839 -3.487 0.478 RESID 7 (E): 2.020 -0.240 ----- -2.978 -3.579 -0.546 RESID 8 (V): 2.517 -0.197 ----- -1.943 -2.102 0.485 RESID 9 (D): 3.341 -0.073 ----- -3.175 -3.740 -0.126 RESID 10 (D): 0.621 -0.209 ----- -3.175 -1.279 -0.383 RESID 11 (V): -2.152 -0.169 ----- -1.983 -3.501 -0.091 RESID 12 (F): -0.190 -0.155 ----- -1.743 -0.407 0.223 RESID 13 (L): 2.785 0.407 ----- -2.863 -1.657 1.307 RESID 14 (I): -2.602 -0.108 ----- -4.019 -3.305 0.248 RESID 15 (R): 3.971 0.056 ----- -2.560 -2.552 0.076 RESID 16 (A): 4.660 0.735 ----- -3.593 -3.668 0.565 RESID 17 (Q): 2.578 0.374 ----- -3.505 -2.251 1.495 RESID 18 (G): 3.623 ----- ----- -2.466 ----- -0.298 RESID 19 (L): -2.666 -0.243 ----- -2.396 -3.690 0.617 RESID 20 (P): ----- 0.219 ----- -2.180 -2.947 ----- RESID 21 (W): 4.151 0.193 ----- -3.085 -2.308 0.890 RESID 22 (S): -7.519 -0.356 ----- -4.825 -0.856 -1.089 RESID 23 (C): -0.655 0.224 ----- -4.969 -2.461 -0.544 RESID 24 (T): -6.713 0.165 ----- -4.073 -14.392 1.203 RESID 25 (M): -3.170 0.037 ----- -0.890 -2.904 0.128 RESID 26 (E): -0.444 -0.059 ----- -2.525 -2.460 -0.012 RESID 27 (D): 0.368 -0.157 ----- -1.905 -1.937 0.121 RESID 28 (V): 0.740 -0.221 ----- -0.677 -2.245 0.002 RESID 29 (L): -0.652 -0.146 ----- -2.552 -2.131 -0.078 RESID 30 (N): -2.032 -0.073 ----- -3.767 -2.550 0.209 RESID 31 (F): 2.096 0.027 ----- -1.696 -1.692 -0.019 RESID 32 (F): 1.734 -0.064 ----- -1.000 -3.460 -0.424 RESID 33 (S): -3.951 -0.167 ----- -1.864 -2.716 -1.148 RESID 34 (D): -0.697 -0.309 ----- -0.904 -3.445 0.843 RESID 35 (C): 0.738 -0.448 ----- -0.935 -3.103 0.224 RESID 36 (R): 2.593 -0.324 ----- -1.911 -5.022 0.123 RESID 37 (I): 2.822 0.109 ----- -3.796 -2.609 -0.721 RESID 38 (R): 4.619 -0.199 ----- -2.865 -3.184 -0.040 RESID 39 (N): -2.722 -0.154 ----- -2.983 -2.875 -0.416 RESID 40 (G): 0.845 ----- ----- -2.408 ----- -0.248 RESID 41 (E): 3.364 -0.701 ----- 0.103 -4.298 1.242 RESID 42 (N): -6.637 -0.115 ----- -3.679 -2.748 -0.513 RESID 43 (G): 3.669 ----- ----- -2.662 ----- 0.346 RESID 44 (I): -4.002 -0.429 ----- -4.179 -0.912 -0.688 RESID 45 (H): -4.434 0.307 ----- -6.640 -6.502 -0.808 RESID 46 (F): 3.156 -0.314 ----- 0.259 -4.969 1.777 RESID 47 (L): -1.551 -0.086 ----- -2.373 -3.475 -0.839 RESID 48 (L): 0.006 0.173 ----- -1.656 -1.713 0.527 RESID 49 (N): 1.710 0.112 ----- -4.512 -2.900 0.493 RESID 50 (R): 1.472 -0.162 ----- -1.841 -2.108 -0.150 RESID 51 (D): -0.116 -0.093 ----- -2.517 -2.756 -0.148 RESID 52 (G): -0.758 ----- ----- -2.688 ----- -0.150 RESID 53 (K): 0.983 -0.346 ----- -3.248 -1.629 0.234 RESID 54 (R): -3.381 -0.285 ----- -1.788 -4.147 -0.204 RESID 55 (R): 3.236 -0.591 ----- -2.381 -3.755 0.394 RESID 56 (G): 0.621 ----- ----- -0.879 ----- 0.042 RESID 57 (D): -0.901 0.480 ----- -2.879 -2.608 0.465 RESID 58 (A): 2.959 0.161 ----- -3.564 -2.730 1.168 RESID 59 (L): 0.716 0.104 ----- -3.541 -3.535 0.000 RESID 60 (I): -0.826 0.233 ----- -1.347 -1.182 -0.031 RESID 61 (E): -0.724 -0.058 ----- -2.693 -0.140 0.364 RESID 62 (M): -4.950 0.491 ----- -4.866 -3.608 0.955 RESID 63 (E): -3.881 -0.192 ----- -1.312 -2.578 -0.513 RESID 64 (S): -4.025 0.369 ----- -2.000 -0.548 -0.179 RESID 65 (E): -0.864 -0.561 ----- -4.365 -3.677 0.074 RESID 66 (Q): 1.233 -0.007 ----- -3.185 -2.872 -0.638 RESID 67 (D): 0.655 -0.064 ----- -1.183 1.069 -0.329 RESID 68 (V): -1.165 -0.412 ----- -1.256 -2.543 -0.010 RESID 69 (Q): -2.220 -0.240 ----- -1.705 -2.651 -0.657 RESID 70 (K): 1.518 -0.262 ----- -2.260 -2.191 -0.515 RESID 71 (A): 3.640 0.397 ----- -1.372 -2.410 0.760 RESID 72 (L): -2.561 -0.100 ----- -2.372 -2.269 0.247 RESID 73 (E): -2.558 0.112 ----- -3.865 -2.533 -0.606 RESID 74 (K): 1.522 -0.398 ----- -3.172 -3.008 0.031 RESID 75 (H): -1.660 -0.109 ----- -2.479 0.166 -1.064 RESID 76 (R): 4.714 -0.135 ----- 0.693 1.990 1.011 RESID 77 (M): -1.455 -0.078 ----- -3.075 -2.921 0.170 RESID 78 (Y): -0.285 -0.254 ----- -0.958 -1.716 -0.004 RESID 79 (M): -0.548 -0.078 ----- -3.606 0.406 0.063 RESID 80 (G): -1.214 ----- ----- -2.806 ----- -0.054 RESID 81 (Q): -0.655 -0.385 ----- -2.350 -2.757 0.420 RESID 82 (R): -3.976 -0.227 ----- -2.940 -3.166 -0.547 RESID 84 (V): 3.623 0.348 ----- -2.201 -5.040 0.416 RESID 86 (V): -0.625 0.083 ----- -2.094 -0.292 ----- RESID 87 (Y): -5.331 -0.204 ----- -3.476 -2.198 -0.210 RESID 88 (E): -0.946 0.020 ----- -2.817 -2.413 0.123 RESID 89 (I): 3.081 0.013 ----- -3.502 -3.732 0.085 RESID 90 (N): 3.391 -0.201 ----- -1.878 -3.532 0.425 RESID 91 (N): -0.982 -0.019 ----- -2.381 -2.221 -0.186 RESID 92 (E): 0.492 0.034 ----- -3.228 -2.406 0.259 RESID 93 (D): 0.471 -0.227 ----- -1.782 -1.621 -0.021 RESID 94 (V): 1.131 -0.701 ----- -0.566 -3.607 -0.548 RESID 95 (D): -0.939 -0.129 ----- -3.041 -2.135 0.556 RESID 96 (A): -1.878 -0.336 ----- -2.338 -2.838 -0.139 RESID 97 (L): -0.751 -0.003 ----- -3.182 -1.862 0.151 RESID 98 (M): 1.933 0.094 ----- -4.135 -3.879 0.776 RESID 99 (K): 2.218 -0.331 ----- -1.256 -2.340 0.592 RESID 100 (S): -0.434 0.039 ----- -3.553 -2.637 -0.449 RESID 101 (L): 0.404 0.062 ----- -3.511 -1.779 -0.205 RESID 102 (Q): -0.144 -0.044 ----- -2.438 -0.561 -0.574 RESID 103 (V): 0.585 -0.258 ----- -1.944 -0.993 0.087 RESID 104 (K): -0.587 -0.157 ----- -2.759 -2.769 0.095 RESID 105 (S): 0.150 -0.067 ----- -3.313 -2.283 -0.092 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 101 Average Difference: -0.016 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 95 Average Difference: 0.081 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.816 ppm Count: 102 Average Difference: 2.562 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 3.150 ppm Count: 96 Average Difference: 2.619 +/- 1.760 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 100 Average Difference: -0.063 +/- 0.556 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 115.572 3.295 RESID 2 (S): HA 4.707 4.707 5.107 -0.400 RESID 2 (S): CA 55.678 55.678 57.472 -1.794 RESID 2 (S): CB 61.009 61.009 66.168 -5.159 RESID 2 (S): H 8.195 8.195 8.877 -0.682 RESID 3 (K): N 123.188 123.188 120.277 2.911 RESID 3 (K): CA 53.708 53.708 55.889 -2.181 RESID 3 (K): CB 30.374 30.374 32.326 -1.952 RESID 3 (K): H 8.427 8.427 8.480 -0.053 RESID 4 (L): N 123.342 123.342 123.459 -0.117 RESID 4 (L): HA 4.204 4.204 4.622 -0.418 RESID 4 (L): CA 52.990 52.990 55.158 -2.168 RESID 4 (L): CB 39.667 39.667 42.923 -3.256 RESID 4 (L): H 8.311 8.311 8.736 -0.425 RESID 5 (E): N 120.431 120.431 119.062 1.369 RESID 5 (E): HA 4.157 4.157 4.455 -0.298 RESID 5 (E): CA 54.230 54.230 56.463 -2.233 RESID 5 (E): CB 27.847 27.847 30.206 -2.359 RESID 5 (E): H 8.321 8.321 8.559 -0.238 RESID 6 (E): N 120.027 120.027 119.923 0.104 RESID 6 (E): HA 4.191 4.191 4.513 -0.322 RESID 6 (E): CA 53.842 53.842 56.120 -2.277 RESID 6 (E): CB 27.723 27.723 32.664 -4.941 RESID 6 (E): H 8.177 8.177 8.017 0.160 RESID 7 (E): N 121.663 121.663 124.500 -2.837 RESID 7 (E): HA 4.191 4.191 4.591 -0.400 RESID 7 (E): CA 53.679 53.679 56.764 -3.085 RESID 7 (E): CB 27.548 27.548 29.947 -2.399 RESID 7 (E): H 8.228 8.228 8.830 -0.602 RESID 8 (V): N 120.733 120.733 118.476 2.257 RESID 8 (V): HA 4.086 4.086 4.452 -0.366 RESID 8 (V): CA 59.139 59.139 60.249 -1.110 RESID 8 (V): CB 30.700 30.700 34.009 -3.309 RESID 8 (V): H 8.102 8.102 7.608 0.494 RESID 9 (D): N 124.190 124.190 120.456 3.734 RESID 9 (D): HA 4.557 4.557 4.603 -0.046 RESID 9 (D): CA 51.180 51.180 53.986 -2.806 RESID 9 (D): CB 38.781 38.781 42.391 -3.610 RESID 9 (D): H 8.313 8.313 8.451 -0.138 RESID 10 (D): N 120.966 120.966 120.807 0.159 RESID 10 (D): HA 4.379 4.379 4.641 -0.262 RESID 10 (D): CA 51.555 51.555 54.291 -2.736 RESID 10 (D): CB 39.138 39.138 39.748 -0.610 RESID 10 (D): H 8.106 8.106 8.474 -0.368 RESID 11 (V): N 119.321 119.321 120.141 -0.820 RESID 11 (V): HA 3.919 3.919 4.088 -0.169 RESID 11 (V): CA 58.721 58.721 61.045 -2.324 RESID 11 (V): CB 31.300 31.300 33.065 -1.765 RESID 11 (V): H 7.528 7.528 7.789 -0.261 RESID 12 (F): N 125.723 125.723 127.236 -1.513 RESID 12 (F): HA 4.586 4.586 4.657 -0.071 RESID 12 (F): CA 53.764 53.764 54.501 -0.737 RESID 12 (F): CB 37.698 37.698 37.040 0.658 RESID 12 (F): H 8.573 8.573 8.582 -0.009 RESID 13 (L): N 123.923 123.923 119.268 4.655 RESID 13 (L): HA 5.232 5.232 4.827 0.405 RESID 13 (L): CA 51.361 51.361 53.472 -2.111 RESID 13 (L): CB 44.651 44.651 46.747 -2.096 RESID 13 (L): H 8.794 8.794 7.258 1.536 RESID 14 (I): N 114.563 114.563 114.498 0.065 RESID 14 (I): HA 4.891 4.891 4.872 0.019 RESID 14 (I): CA 55.381 55.381 59.237 -3.856 RESID 14 (I): CB 39.318 39.318 42.868 -3.550 RESID 14 (I): H 8.316 8.316 8.104 0.212 RESID 15 (R): N 122.555 122.555 120.595 1.960 RESID 15 (R): HA 5.334 5.334 5.388 -0.054 RESID 15 (R): CA 51.293 51.293 54.105 -2.812 RESID 15 (R): CB 31.850 31.850 35.130 -3.280 RESID 15 (R): H 9.231 9.231 8.892 0.339 RESID 16 (A): N 127.755 127.755 128.020 -0.265 RESID 16 (A): HA 5.696 5.696 5.417 0.279 RESID 16 (A): CA 46.775 46.775 50.503 -3.728 RESID 16 (A): CB 18.337 18.337 22.101 -3.764 RESID 16 (A): H 9.005 9.005 8.889 0.116 RESID 17 (Q): N 121.076 121.076 120.244 0.832 RESID 17 (Q): HA 5.135 5.135 5.070 0.065 RESID 17 (Q): CA 51.832 51.832 54.052 -2.220 RESID 17 (Q): CB 30.738 30.738 33.397 -2.659 RESID 17 (Q): H 9.557 9.557 9.091 0.466 RESID 18 (G): N 110.950 110.950 107.371 3.579 RESID 18 (G): CA 42.822 42.822 45.740 -2.918 RESID 18 (G): H 8.294 8.294 8.485 -0.191 RESID 19 (L): N 118.809 118.809 120.999 -2.190 RESID 19 (L): HA 4.032 4.032 4.312 -0.280 RESID 19 (L): CA 50.705 50.705 52.258 -1.553 RESID 19 (L): CB 37.568 37.568 41.642 -4.074 RESID 19 (L): H 8.292 8.292 7.746 0.546 RESID 20 (P): HA 4.292 4.292 4.152 0.140 RESID 20 (P): CA 60.101 60.101 62.121 -2.020 RESID 20 (P): CB 29.199 29.199 32.248 -3.049 RESID 21 (W): N 124.383 124.383 117.595 6.788 RESID 21 (W): HA 4.690 4.690 4.469 0.221 RESID 21 (W): CA 56.237 56.237 57.860 -1.623 RESID 21 (W): CB 25.965 25.965 28.547 -2.582 RESID 21 (W): H 8.527 8.527 7.561 0.966 RESID 22 (S): N 109.532 109.532 117.904 -8.372 RESID 22 (S): HA 4.099 4.099 4.953 -0.854 RESID 22 (S): CA 54.162 54.162 57.083 -2.921 RESID 22 (S): CB 60.334 60.334 63.041 -2.707 RESID 22 (S): H 7.436 7.436 7.767 -0.331 RESID 23 (C): N 119.744 119.744 122.167 -2.423 RESID 23 (C): HA 4.466 4.466 4.107 0.359 RESID 23 (C): CA 55.975 55.975 59.491 -3.516 RESID 23 (C): CB 25.489 25.489 27.068 -1.579 RESID 23 (C): H 7.221 7.221 8.171 -0.950 RESID 24 (T): N 115.371 115.371 120.684 -5.313 RESID 24 (T): HA 4.697 4.697 4.260 0.437 RESID 24 (T): CA 57.172 57.172 61.084 -3.912 RESID 24 (T): CB 56.222 56.222 70.349 -14.127 RESID 24 (T): H 9.082 9.082 7.723 1.359 RESID 25 (M): N 118.539 118.539 121.801 -3.262 RESID 25 (M): HA 4.161 4.161 4.166 -0.005 RESID 25 (M): CA 57.241 57.241 58.842 -1.601 RESID 25 (M): CB 29.452 29.452 32.554 -3.102 RESID 25 (M): H 8.794 8.794 8.624 0.170 RESID 26 (E): N 118.967 118.967 120.397 -1.430 RESID 26 (E): HA 3.802 3.802 4.051 -0.249 RESID 26 (E): CA 57.247 57.247 59.955 -2.708 RESID 26 (E): CB 26.663 26.663 28.777 -2.114 RESID 26 (E): H 8.462 8.462 8.663 -0.201 RESID 27 (D): N 118.711 118.711 116.360 2.351 RESID 27 (D): HA 4.299 4.299 4.480 -0.181 RESID 27 (D): CA 55.071 55.071 55.744 -0.673 RESID 27 (D): CB 38.656 38.656 40.265 -1.609 RESID 27 (D): H 7.812 7.812 7.725 0.087 RESID 28 (V): N 120.825 120.825 115.352 5.473 RESID 28 (V): HA 3.444 3.444 4.217 -0.773 RESID 28 (V): CA 64.841 64.841 62.086 2.755 RESID 28 (V): CB 29.052 29.052 33.462 -4.410 RESID 28 (V): H 7.528 7.528 7.056 0.472 RESID 29 (L): N 120.586 120.586 122.566 -1.980 RESID 29 (L): HA 3.778 3.778 3.910 -0.132 RESID 29 (L): CA 55.982 55.982 59.054 -3.072 RESID 29 (L): CB 38.954 38.954 42.201 -3.247 RESID 29 (L): H 8.399 8.399 8.473 -0.074 RESID 30 (N): N 114.059 114.059 115.957 -1.898 RESID 30 (N): HA 4.398 4.398 4.439 -0.041 RESID 30 (N): CA 52.480 52.480 55.742 -3.262 RESID 30 (N): CB 36.132 36.132 38.119 -1.987 RESID 30 (N): H 8.156 8.156 7.643 0.513 RESID 31 (F): N 123.816 123.816 120.911 2.905 RESID 31 (F): HA 4.127 4.127 4.091 0.035 RESID 31 (F): CA 58.819 58.819 59.992 -1.173 RESID 31 (F): CB 37.176 37.176 39.007 -1.831 RESID 31 (F): H 8.033 8.033 8.018 0.015 RESID 32 (F): N 115.681 115.681 112.961 2.720 RESID 32 (F): HA 4.653 4.653 4.707 -0.054 RESID 32 (F): CA 54.039 54.039 55.299 -1.260 RESID 32 (F): CB 35.047 35.047 38.009 -2.962 RESID 32 (F): H 7.622 7.622 7.969 -0.347 RESID 33 (S): N 113.797 113.797 117.052 -3.255 RESID 33 (S): HA 4.111 4.111 4.251 -0.140 RESID 33 (S): CA 59.041 59.041 60.980 -1.939 RESID 33 (S): CB 60.339 60.339 63.532 -3.193 RESID 33 (S): H 6.834 6.834 7.583 -0.749 RESID 34 (D): N 119.155 119.155 119.652 -0.497 RESID 34 (D): HA 4.581 4.581 4.730 -0.149 RESID 34 (D): CA 51.606 51.606 54.449 -2.843 RESID 34 (D): CB 37.727 37.727 40.822 -3.095 RESID 34 (D): H 8.717 8.717 8.608 0.109 RESID 35 (C): N 117.269 117.269 116.374 0.895 RESID 35 (C): HA 4.508 4.508 4.622 -0.114 RESID 35 (C): CA 54.961 54.961 57.350 -2.389 RESID 35 (C): CB 27.986 27.986 30.384 -2.397 RESID 35 (C): H 8.009 8.009 7.715 0.294 RESID 36 (R): N 123.980 123.980 122.531 1.449 RESID 36 (R): HA 4.289 4.289 4.583 -0.294 RESID 36 (R): CA 52.728 52.728 54.762 -2.034 RESID 36 (R): CB 26.279 26.279 29.593 -3.314 RESID 36 (R): H 8.666 8.666 8.674 -0.008 RESID 37 (I): N 128.014 128.014 124.840 3.174 RESID 37 (I): HA 4.211 4.211 4.008 0.203 RESID 37 (I): CA 58.579 58.579 61.365 -2.786 RESID 37 (I): CB 36.026 36.026 38.981 -2.955 RESID 37 (I): H 8.084 8.084 8.757 -0.673 RESID 38 (R): N 133.264 133.264 128.287 4.977 RESID 38 (R): HA 3.845 3.845 4.273 -0.428 RESID 38 (R): CA 54.767 54.767 57.556 -2.788 RESID 38 (R): CB 27.829 27.829 30.793 -2.964 RESID 38 (R): H 8.662 8.662 8.708 -0.046 RESID 39 (N): N 117.723 117.723 121.811 -4.088 RESID 39 (N): HA 4.182 4.182 4.315 -0.133 RESID 39 (N): CA 51.702 51.702 54.373 -2.671 RESID 39 (N): CB 34.846 34.846 37.085 -2.239 RESID 39 (N): H 8.992 8.992 9.184 -0.192 RESID 40 (G): N 108.314 108.314 107.556 0.758 RESID 40 (G): CA 44.283 44.283 46.875 -2.592 RESID 40 (G): H 7.949 7.949 8.531 -0.582 RESID 41 (E): N 124.398 124.398 121.591 2.807 RESID 41 (E): HA 3.812 3.812 4.441 -0.629 RESID 41 (E): CA 56.741 56.741 56.887 -0.146 RESID 41 (E): CB 26.718 26.718 31.028 -4.310 RESID 41 (E): H 9.235 9.235 8.188 1.047 RESID 42 (N): N 113.155 113.155 119.705 -6.550 RESID 42 (N): HA 4.507 4.507 4.707 -0.200 RESID 42 (N): CA 51.901 51.901 55.347 -3.446 RESID 42 (N): CB 36.065 36.065 39.037 -2.972 RESID 42 (N): H 7.523 7.523 8.447 -0.924 RESID 43 (G): N 109.898 109.898 107.007 2.891 RESID 43 (G): CA 42.561 42.561 44.853 -2.292 RESID 43 (G): H 8.131 8.131 7.643 0.488 RESID 44 (I): N 119.116 119.116 122.238 -3.122 RESID 44 (I): HA 3.777 3.777 4.334 -0.557 RESID 44 (I): CA 58.280 58.280 62.893 -4.613 RESID 44 (I): CB 36.145 36.145 38.422 -2.277 RESID 44 (I): H 6.715 6.715 7.479 -0.764 RESID 45 (H): N 124.064 124.064 128.694 -4.630 RESID 45 (H): HA 4.883 4.883 4.895 -0.012 RESID 45 (H): CA 49.681 49.681 55.387 -5.706 RESID 45 (H): CB 25.934 25.934 33.024 -7.090 RESID 45 (H): H 8.493 8.493 9.572 -1.079 RESID 46 (F): N 123.886 123.886 123.383 0.503 RESID 46 (F): HA 4.563 4.563 5.020 -0.457 RESID 46 (F): CA 57.122 57.122 55.420 1.702 RESID 46 (F): CB 36.299 36.299 39.546 -3.247 RESID 46 (F): H 9.014 9.014 7.851 1.163 RESID 47 (L): N 124.343 124.343 126.075 -1.732 RESID 47 (L): HA 4.504 4.504 4.278 0.226 RESID 47 (L): CA 51.885 51.885 54.422 -2.538 RESID 47 (L): CB 38.896 38.896 40.939 -2.043 RESID 47 (L): H 8.066 8.066 8.718 -0.652 RESID 48 (L): N 122.809 122.809 123.200 -0.391 RESID 48 (L): HA 4.825 4.825 4.594 0.231 RESID 48 (L): CA 50.930 50.930 53.090 -2.160 RESID 48 (L): CB 41.655 41.655 45.415 -3.760 RESID 48 (L): H 8.754 8.754 7.751 1.003 RESID 49 (N): N 119.420 119.420 118.841 0.579 RESID 49 (N): HA 4.791 4.791 4.909 -0.118 RESID 49 (N): CA 48.595 48.595 52.831 -4.236 RESID 49 (N): CB 36.735 36.735 40.099 -3.364 RESID 49 (N): H 8.757 8.757 8.749 0.008 RESID 50 (R): N 119.367 119.367 118.315 1.052 RESID 50 (R): HA 4.026 4.026 4.173 -0.147 RESID 50 (R): CA 55.918 55.918 58.413 -2.495 RESID 50 (R): CB 27.194 27.194 29.520 -2.326 RESID 50 (R): H 8.618 8.618 8.766 -0.148 RESID 51 (D): N 116.650 116.650 117.040 -0.390 RESID 51 (D): HA 4.585 4.585 4.729 -0.144 RESID 51 (D): CA 51.280 51.280 53.394 -2.114 RESID 51 (D): CB 38.544 38.544 40.955 -2.411 RESID 51 (D): H 7.577 7.577 7.883 -0.306 RESID 52 (G): N 107.719 107.719 107.892 -0.173 RESID 52 (G): CA 43.341 43.341 45.922 -2.581 RESID 52 (G): H 8.171 8.171 7.922 0.249 RESID 53 (K): N 119.174 119.174 117.388 1.786 RESID 53 (K): HA 4.419 4.419 4.848 -0.429 RESID 53 (K): CA 51.788 51.788 54.373 -2.586 RESID 53 (K): CB 30.976 30.976 34.618 -3.642 RESID 53 (K): H 7.750 7.750 7.589 0.161 RESID 54 (R): N 121.126 121.126 121.531 -0.405 RESID 54 (R): HA 4.169 4.169 4.329 -0.160 RESID 54 (R): CA 54.949 54.949 57.471 -2.522 RESID 54 (R): CB 28.054 28.054 30.736 -2.682 RESID 54 (R): H 8.570 8.570 8.823 -0.253 RESID 55 (R): N 121.856 121.856 118.673 3.183 RESID 55 (R): HA 4.041 4.041 4.620 -0.579 RESID 55 (R): CA 53.172 53.172 55.070 -1.898 RESID 55 (R): CB 29.692 29.692 32.612 -2.920 RESID 55 (R): H 8.352 8.352 8.117 0.235 RESID 56 (G): N 108.554 108.554 109.578 -1.024 RESID 56 (G): CA 43.461 43.461 44.928 -1.467 RESID 56 (G): H 8.683 8.683 8.640 0.043 RESID 57 (D): N 117.136 117.136 120.113 -2.977 RESID 57 (D): HA 5.757 5.757 5.337 0.420 RESID 57 (D): CA 49.244 49.244 52.425 -3.181 RESID 57 (D): CB 41.265 41.265 44.114 -2.849 RESID 57 (D): H 8.018 8.018 7.917 0.101 RESID 58 (A): N 122.425 122.425 119.891 2.534 RESID 58 (A): HA 5.105 5.105 4.840 0.265 RESID 58 (A): CA 48.358 48.358 51.535 -3.177 RESID 58 (A): CB 19.444 19.444 22.612 -3.168 RESID 58 (A): H 9.137 9.137 8.408 0.729 RESID 59 (L): N 121.454 121.454 122.610 -1.156 RESID 59 (L): HA 5.247 5.247 5.089 0.158 RESID 59 (L): CA 50.358 50.358 54.572 -4.214 RESID 59 (L): CB 42.166 42.166 43.699 -1.533 RESID 59 (L): H 8.604 8.604 8.902 -0.298 RESID 60 (I): N 123.974 123.974 121.614 2.360 RESID 60 (I): HA 4.838 4.838 4.773 0.065 RESID 60 (I): CA 57.384 57.384 58.035 -0.651 RESID 60 (I): CB 38.147 38.147 40.169 -2.022 RESID 60 (I): H 9.081 9.081 8.728 0.353 RESID 61 (E): N 126.177 126.177 126.808 -0.631 RESID 61 (E): HA 4.545 4.545 4.447 0.098 RESID 61 (E): CA 52.464 52.464 56.335 -3.871 RESID 61 (E): CB 29.517 29.517 29.917 -0.400 RESID 61 (E): H 8.832 8.832 8.656 0.175 RESID 62 (M): N 121.191 121.191 126.340 -5.149 RESID 62 (M): HA 5.131 5.131 4.366 0.765 RESID 62 (M): CA 49.938 49.938 55.557 -5.619 RESID 62 (M): CB 30.874 30.874 33.606 -2.732 RESID 62 (M): H 8.854 8.854 8.004 0.850 RESID 63 (E): N 117.598 117.598 121.676 -4.078 RESID 63 (E): HA 4.071 4.071 4.360 -0.289 RESID 63 (E): CA 57.155 57.155 58.386 -1.231 RESID 63 (E): CB 28.080 28.080 30.860 -2.780 RESID 63 (E): H 8.092 8.092 8.430 -0.338 RESID 64 (S): N 109.627 109.627 113.246 -3.619 RESID 64 (S): HA 4.113 4.113 4.000 0.113 RESID 64 (S): CA 54.607 54.607 56.193 -1.586 RESID 64 (S): CB 65.273 65.273 65.683 -0.410 RESID 64 (S): H 7.710 7.710 7.824 -0.114 RESID 65 (E): N 121.394 121.394 122.917 -1.523 RESID 65 (E): HA 3.485 3.485 3.951 -0.466 RESID 65 (E): CA 56.100 56.100 60.685 -4.585 RESID 65 (E): CB 26.282 26.282 29.758 -3.475 RESID 65 (E): H 8.364 8.364 8.160 0.204 RESID 66 (Q): N 118.987 118.987 115.270 3.717 RESID 66 (Q): HA 3.902 3.902 4.065 -0.163 RESID 66 (Q): CA 56.438 56.438 58.561 -2.123 RESID 66 (Q): CB 25.394 25.394 28.394 -3.000 RESID 66 (Q): H 7.979 7.979 8.342 -0.363 RESID 67 (D): N 118.539 118.539 118.220 0.319 RESID 67 (D): HA 4.334 4.334 4.655 -0.321 RESID 67 (D): CA 55.727 55.727 55.744 -0.017 RESID 67 (D): CB 41.607 41.607 41.711 -0.104 RESID 67 (D): H 7.325 7.325 7.863 -0.538 RESID 68 (V): N 119.502 119.502 121.392 -1.890 RESID 68 (V): HA 3.175 3.175 3.559 -0.384 RESID 68 (V): CA 64.830 64.830 66.327 -1.497 RESID 68 (V): CB 28.834 28.834 31.583 -2.749 RESID 68 (V): H 7.165 7.165 7.393 -0.228 RESID 69 (Q): N 115.899 115.899 117.850 -1.951 RESID 69 (Q): HA 3.734 3.734 3.982 -0.248 RESID 69 (Q): CA 56.404 56.404 58.701 -2.297 RESID 69 (Q): CB 25.212 25.212 27.878 -2.666 RESID 69 (Q): H 7.718 7.718 7.753 -0.035 RESID 70 (K): N 118.403 118.403 118.166 0.237 RESID 70 (K): HA 3.928 3.928 4.269 -0.341 RESID 70 (K): CA 55.937 55.937 58.422 -2.485 RESID 70 (K): CB 29.946 29.946 31.540 -1.594 RESID 70 (K): H 7.767 7.767 8.279 -0.512 RESID 71 (A): N 124.650 124.650 120.714 3.936 RESID 71 (A): HA 4.027 4.027 4.266 -0.239 RESID 71 (A): CA 52.743 52.743 54.428 -1.685 RESID 71 (A): CB 16.114 16.114 18.331 -2.216 RESID 71 (A): H 8.160 8.160 7.387 0.773 RESID 72 (L): N 116.557 116.557 118.811 -2.254 RESID 72 (L): HA 3.794 3.794 3.998 -0.204 RESID 72 (L): CA 54.664 54.664 56.547 -1.883 RESID 72 (L): CB 38.833 38.833 41.515 -2.682 RESID 72 (L): H 8.055 8.055 7.394 0.661 RESID 73 (E): N 117.807 117.807 119.310 -1.503 RESID 73 (E): HA 4.090 4.090 4.073 0.017 RESID 73 (E): CA 55.462 55.462 59.176 -3.714 RESID 73 (E): CB 26.806 26.806 29.085 -2.279 RESID 73 (E): H 7.369 7.369 8.157 -0.788 RESID 74 (K): N 116.715 116.715 115.969 0.746 RESID 74 (K): HA 4.192 4.192 4.439 -0.247 RESID 74 (K): CA 51.741 51.741 55.810 -4.069 RESID 74 (K): CB 28.464 28.464 32.209 -3.745 RESID 74 (K): H 7.805 7.805 7.367 0.438 RESID 75 (H): N 117.177 117.177 117.502 -0.325 RESID 75 (H): HA 4.328 4.328 4.456 -0.128 RESID 75 (H): CA 55.811 55.811 57.690 -1.879 RESID 75 (H): CB 29.583 29.583 29.009 0.574 RESID 75 (H): H 7.184 7.184 8.157 -0.973 RESID 76 (R): N 121.753 121.753 117.277 4.476 RESID 76 (R): HA 4.306 4.306 4.443 -0.137 RESID 76 (R): CA 55.719 55.719 55.477 0.242 RESID 76 (R): CB 33.288 33.288 30.773 2.515 RESID 76 (R): H 9.042 9.042 8.239 0.803 RESID 77 (M): N 117.206 117.206 119.045 -1.839 RESID 77 (M): HA 4.598 4.598 4.518 0.080 RESID 77 (M): CA 52.590 52.590 56.047 -3.457 RESID 77 (M): CB 31.234 31.234 33.377 -2.143 RESID 77 (M): H 7.835 7.835 7.829 0.006 RESID 78 (Y): N 117.960 117.960 120.874 -2.914 RESID 78 (Y): HA 4.602 4.602 4.663 -0.061 RESID 78 (Y): CA 56.028 56.028 57.825 -1.797 RESID 78 (Y): CB 37.334 37.334 40.608 -3.274 RESID 78 (Y): H 8.359 8.359 8.201 0.158 RESID 79 (M): N 124.673 124.673 124.482 0.191 RESID 79 (M): HA 4.325 4.325 4.671 -0.346 RESID 79 (M): CA 52.338 52.338 53.048 -0.710 RESID 79 (M): CB 31.907 31.907 34.793 -2.886 RESID 79 (M): H 8.642 8.642 7.767 0.875 RESID 80 (G): N 115.191 115.191 108.582 6.609 RESID 80 (G): CA 44.426 44.426 47.389 -2.963 RESID 80 (G): H 8.709 8.709 8.575 0.134 RESID 81 (Q): N 121.981 121.981 119.297 2.684 RESID 81 (Q): HA 4.147 4.147 4.585 -0.438 RESID 81 (Q): CA 53.557 53.557 55.318 -1.761 RESID 81 (Q): CB 26.736 26.736 30.000 -3.264 RESID 81 (Q): H 8.598 8.598 8.024 0.574 RESID 82 (R): N 118.652 118.652 118.962 -0.310 RESID 82 (R): HA 4.500 4.500 4.349 0.151 RESID 82 (R): CA 51.593 51.593 54.452 -2.859 RESID 82 (R): CB 29.507 29.507 33.983 -4.476 RESID 82 (R): H 7.660 7.660 7.818 -0.158 RESID 84 (V): N 125.216 125.216 122.454 2.762 RESID 84 (V): HA 4.318 4.318 3.810 0.508 RESID 84 (V): CA 58.647 58.647 63.113 -4.466 RESID 84 (V): CB 31.015 31.015 32.212 -1.197 RESID 84 (V): H 8.222 8.222 7.310 0.912 RESID 86 (V): N 120.000 120.000 122.485 -2.485 RESID 86 (V): HA 4.807 4.807 5.101 -0.294 RESID 86 (V): CA 58.928 58.928 60.647 -1.719 RESID 86 (V): CB 33.201 33.201 34.497 -1.296 RESID 87 (Y): N 120.377 120.377 126.835 -6.458 RESID 87 (Y): HA 4.624 4.624 4.804 -0.180 RESID 87 (Y): CA 53.444 53.444 56.821 -3.377 RESID 87 (Y): CB 40.105 40.105 43.210 -3.105 RESID 87 (Y): H 8.731 8.731 8.949 -0.218 RESID 88 (E): N 122.304 122.304 119.635 2.669 RESID 88 (E): HA 4.350 4.350 4.759 -0.409 RESID 88 (E): CA 53.640 53.640 54.654 -1.014 RESID 88 (E): CB 28.430 28.430 32.456 -4.026 RESID 88 (E): H 8.873 8.873 8.653 0.220 RESID 89 (I): N 125.082 125.082 124.047 1.035 RESID 89 (I): HA 4.258 4.258 4.260 -0.002 RESID 89 (I): CA 55.831 55.831 59.706 -3.874 RESID 89 (I): CB 34.985 34.985 38.360 -3.375 RESID 89 (I): H 7.983 7.983 8.252 -0.269 RESID 90 (N): N 126.142 126.142 119.385 6.757 RESID 90 (N): HA 4.591 4.591 4.868 -0.277 RESID 90 (N): CA 50.615 50.615 51.872 -1.257 RESID 90 (N): CB 36.638 36.638 41.653 -5.015 RESID 90 (N): H 8.890 8.890 8.234 0.656 RESID 91 (N): N 121.333 121.333 121.196 0.137 RESID 91 (N): HA 4.296 4.296 4.369 -0.073 RESID 91 (N): CA 53.950 53.950 56.148 -2.198 RESID 91 (N): CB 36.305 36.305 38.348 -2.043 RESID 91 (N): H 8.867 8.867 8.900 -0.033 RESID 92 (E): N 117.848 117.848 117.336 0.512 RESID 92 (E): HA 4.092 4.092 4.061 0.031 RESID 92 (E): CA 55.551 55.551 58.801 -3.251 RESID 92 (E): CB 26.767 26.767 29.158 -2.391 RESID 92 (E): H 8.869 8.869 8.554 0.315 RESID 93 (D): N 118.819 118.819 117.645 1.174 RESID 93 (D): HA 4.652 4.652 4.892 -0.240 RESID 93 (D): CA 52.137 52.137 53.166 -1.030 RESID 93 (D): CB 39.522 39.522 41.752 -2.230 RESID 93 (D): H 7.965 7.965 8.024 -0.059 RESID 94 (V): N 120.480 120.480 119.555 0.925 RESID 94 (V): HA 3.274 3.274 3.899 -0.625 RESID 94 (V): CA 64.179 64.179 65.565 -1.386 RESID 94 (V): CB 29.477 29.477 32.759 -3.282 RESID 94 (V): H 7.406 7.406 7.604 -0.198 RESID 95 (D): N 119.806 119.806 120.524 -0.718 RESID 95 (D): HA 4.155 4.155 4.233 -0.078 RESID 95 (D): CA 55.216 55.216 58.132 -2.916 RESID 95 (D): CB 38.627 38.627 40.446 -1.819 RESID 95 (D): H 8.342 8.342 7.768 0.574 RESID 96 (A): N 119.946 119.946 119.117 0.829 RESID 96 (A): HA 3.926 3.926 4.275 -0.349 RESID 96 (A): CA 52.140 52.140 53.931 -1.792 RESID 96 (A): CB 15.676 15.676 18.588 -2.912 RESID 96 (A): H 8.162 8.162 8.164 -0.002 RESID 97 (L): N 119.391 119.391 120.999 -1.608 RESID 97 (L): HA 3.985 3.985 4.122 -0.137 RESID 97 (L): CA 54.831 54.831 57.260 -2.429 RESID 97 (L): CB 39.438 39.438 42.142 -2.704 RESID 97 (L): H 7.679 7.679 7.238 0.441 RESID 98 (M): N 118.055 118.055 118.199 -0.144 RESID 98 (M): HA 4.128 4.128 3.996 0.132 RESID 98 (M): CA 54.606 54.606 58.553 -3.947 RESID 98 (M): CB 27.902 27.902 31.364 -3.462 RESID 98 (M): H 8.504 8.504 8.438 0.066 RESID 99 (K): N 119.351 119.351 119.185 0.166 RESID 99 (K): HA 3.971 3.971 4.096 -0.125 RESID 99 (K): CA 56.301 56.301 58.485 -2.184 RESID 99 (K): CB 29.692 29.692 31.718 -2.026 RESID 99 (K): H 7.986 7.986 8.017 -0.031 RESID 100 (S): N 114.964 114.964 114.091 0.873 RESID 100 (S): HA 4.268 4.268 4.316 -0.048 RESID 100 (S): CA 57.764 57.764 60.231 -2.467 RESID 100 (S): CB 60.753 60.753 62.843 -2.091 RESID 100 (S): H 7.711 7.711 7.868 -0.157 RESID 101 (L): N 120.679 120.679 118.300 2.379 RESID 101 (L): HA 4.160 4.160 4.505 -0.345 RESID 101 (L): CA 52.893 52.893 53.978 -1.085 RESID 101 (L): CB 39.541 39.541 42.084 -2.543 RESID 101 (L): H 7.405 7.405 7.357 0.048 RESID 102 (Q): N 117.646 117.646 120.899 -3.253 RESID 102 (Q): HA 4.195 4.195 4.489 -0.294 RESID 102 (Q): CA 53.360 53.360 55.118 -1.758 RESID 102 (Q): CB 26.480 26.480 28.393 -1.913 RESID 102 (Q): H 7.588 7.588 7.787 -0.199 RESID 103 (V): N 120.269 120.269 125.781 -5.512 RESID 103 (V): HA 4.015 4.015 4.278 -0.263 RESID 103 (V): CA 59.755 59.755 62.340 -2.585 RESID 103 (V): CB 30.579 30.579 30.391 0.188 RESID 103 (V): H 7.839 7.839 8.491 -0.652 RESID 104 (K): N 125.201 125.201 125.794 -0.593 RESID 104 (K): HA 4.343 4.343 4.487 -0.144 RESID 104 (K): CA 53.348 53.348 56.287 -2.939 RESID 104 (K): CB 30.634 30.634 33.393 -2.759 RESID 104 (K): H 8.364 8.364 8.669 -0.305 RESID 105 (S): N 117.664 117.664 115.154 2.510 RESID 105 (S): HA 4.401 4.401 4.798 -0.397 RESID 105 (S): CA 55.611 55.611 57.547 -1.937 RESID 105 (S): CB 61.286 61.286 64.333 -3.047 RESID 105 (S): H 8.354 8.354 7.804 0.550 N HA C CA CB H RESID 3 (K): 2.911 ----- ----- -2.181 -1.952 -0.053 RESID 4 (L): -0.117 -0.418 ----- -2.168 -3.256 -0.425 RESID 5 (E): 1.369 -0.298 ----- -2.233 -2.359 -0.238 RESID 6 (E): 0.104 -0.322 ----- -2.277 -4.941 0.160 RESID 7 (E): -2.837 -0.400 ----- -3.085 -2.399 -0.602 RESID 8 (V): 2.257 -0.366 ----- -1.110 -3.309 0.494 RESID 9 (D): 3.734 -0.046 ----- -2.806 -3.610 -0.138 RESID 10 (D): 0.159 -0.262 ----- -2.736 -0.610 -0.368 RESID 11 (V): -0.820 -0.169 ----- -2.324 -1.765 -0.261 RESID 12 (F): -1.513 -0.071 ----- -0.737 0.658 -0.009 RESID 13 (L): 4.655 0.405 ----- -2.111 -2.096 1.536 RESID 14 (I): 0.065 0.019 ----- -3.856 -3.550 0.212 RESID 15 (R): 1.960 -0.054 ----- -2.812 -3.280 0.339 RESID 16 (A): -0.265 0.279 ----- -3.728 -3.764 0.116 RESID 17 (Q): 0.832 0.065 ----- -2.220 -2.659 0.466 RESID 18 (G): 3.579 ----- ----- -2.918 ----- -0.191 RESID 19 (L): -2.190 -0.280 ----- -1.553 -4.074 0.546 RESID 20 (P): ----- 0.140 ----- -2.020 -3.049 ----- RESID 21 (W): 6.788 0.221 ----- -1.623 -2.582 0.966 RESID 22 (S): -8.372 -0.854 ----- -2.921 -2.707 -0.331 RESID 23 (C): -2.423 0.359 ----- -3.516 -1.579 -0.950 RESID 24 (T): -5.313 0.437 ----- -3.912 -14.127 1.359 RESID 25 (M): -3.262 -0.005 ----- -1.601 -3.102 0.170 RESID 26 (E): -1.430 -0.249 ----- -2.708 -2.114 -0.201 RESID 27 (D): 2.351 -0.181 ----- -0.673 -1.609 0.087 RESID 28 (V): 5.473 -0.773 ----- 2.755 -4.410 0.472 RESID 29 (L): -1.980 -0.132 ----- -3.072 -3.247 -0.074 RESID 30 (N): -1.898 -0.041 ----- -3.262 -1.987 0.513 RESID 31 (F): 2.905 0.035 ----- -1.173 -1.831 0.015 RESID 32 (F): 2.720 -0.054 ----- -1.260 -2.962 -0.347 RESID 33 (S): -3.255 -0.140 ----- -1.939 -3.193 -0.749 RESID 34 (D): -0.497 -0.149 ----- -2.843 -3.095 0.109 RESID 35 (C): 0.895 -0.114 ----- -2.389 -2.397 0.294 RESID 36 (R): 1.449 -0.294 ----- -2.034 -3.314 -0.008 RESID 37 (I): 3.174 0.203 ----- -2.786 -2.955 -0.673 RESID 38 (R): 4.977 -0.428 ----- -2.788 -2.964 -0.046 RESID 39 (N): -4.088 -0.133 ----- -2.671 -2.239 -0.192 RESID 40 (G): 0.758 ----- ----- -2.592 ----- -0.582 RESID 41 (E): 2.807 -0.629 ----- -0.146 -4.310 1.047 RESID 42 (N): -6.550 -0.200 ----- -3.446 -2.972 -0.924 RESID 43 (G): 2.891 ----- ----- -2.292 ----- 0.488 RESID 44 (I): -3.122 -0.557 ----- -4.613 -2.277 -0.764 RESID 45 (H): -4.630 -0.012 ----- -5.706 -7.090 -1.079 RESID 46 (F): 0.503 -0.457 ----- 1.702 -3.247 1.163 RESID 47 (L): -1.732 0.226 ----- -2.538 -2.043 -0.652 RESID 48 (L): -0.391 0.231 ----- -2.160 -3.760 1.003 RESID 49 (N): 0.579 -0.118 ----- -4.236 -3.364 0.008 RESID 50 (R): 1.052 -0.147 ----- -2.495 -2.326 -0.148 RESID 51 (D): -0.390 -0.144 ----- -2.114 -2.411 -0.306 RESID 52 (G): -0.173 ----- ----- -2.581 ----- 0.249 RESID 53 (K): 1.786 -0.429 ----- -2.586 -3.642 0.161 RESID 54 (R): -0.405 -0.160 ----- -2.522 -2.682 -0.253 RESID 55 (R): 3.183 -0.579 ----- -1.898 -2.920 0.235 RESID 56 (G): -1.024 ----- ----- -1.467 ----- 0.043 RESID 57 (D): -2.977 0.420 ----- -3.181 -2.849 0.101 RESID 58 (A): 2.534 0.265 ----- -3.177 -3.168 0.729 RESID 59 (L): -1.156 0.158 ----- -4.214 -1.533 -0.298 RESID 60 (I): 2.360 0.065 ----- -0.651 -2.022 0.353 RESID 61 (E): -0.631 0.098 ----- -3.871 -0.400 0.175 RESID 62 (M): -5.149 0.765 ----- -5.619 -2.732 0.850 RESID 63 (E): -4.078 -0.289 ----- -1.231 -2.780 -0.338 RESID 64 (S): -3.619 0.113 ----- -1.586 -0.410 -0.114 RESID 65 (E): -1.523 -0.466 ----- -4.585 -3.475 0.204 RESID 66 (Q): 3.717 -0.163 ----- -2.123 -3.000 -0.363 RESID 67 (D): 0.319 -0.321 ----- -0.017 -0.104 -0.538 RESID 68 (V): -1.890 -0.384 ----- -1.497 -2.749 -0.228 RESID 69 (Q): -1.951 -0.248 ----- -2.297 -2.666 -0.035 RESID 70 (K): 0.237 -0.341 ----- -2.485 -1.594 -0.512 RESID 71 (A): 3.936 -0.239 ----- -1.685 -2.216 0.773 RESID 72 (L): -2.254 -0.204 ----- -1.883 -2.682 0.661 RESID 73 (E): -1.503 0.017 ----- -3.714 -2.279 -0.788 RESID 74 (K): 0.746 -0.247 ----- -4.069 -3.745 0.438 RESID 75 (H): -0.325 -0.128 ----- -1.879 0.574 -0.973 RESID 76 (R): 4.476 -0.137 ----- 0.242 2.515 0.803 RESID 77 (M): -1.839 0.080 ----- -3.457 -2.143 0.006 RESID 78 (Y): -2.914 -0.061 ----- -1.797 -3.274 0.158 RESID 79 (M): 0.191 -0.346 ----- -0.710 -2.886 0.875 RESID 80 (G): 6.609 ----- ----- -2.963 ----- 0.134 RESID 81 (Q): 2.684 -0.438 ----- -1.761 -3.264 0.574 RESID 82 (R): -0.310 0.151 ----- -2.859 -4.476 -0.158 RESID 84 (V): 2.762 0.508 ----- -4.466 -1.197 0.912 RESID 86 (V): -2.485 -0.294 ----- -1.719 -1.296 ----- RESID 87 (Y): -6.458 -0.180 ----- -3.377 -3.105 -0.218 RESID 88 (E): 2.669 -0.409 ----- -1.014 -4.026 0.220 RESID 89 (I): 1.035 -0.002 ----- -3.874 -3.375 -0.269 RESID 90 (N): 6.757 -0.277 ----- -1.257 -5.015 0.656 RESID 91 (N): 0.137 -0.073 ----- -2.198 -2.043 -0.033 RESID 92 (E): 0.512 0.031 ----- -3.251 -2.391 0.315 RESID 93 (D): 1.174 -0.240 ----- -1.030 -2.230 -0.059 RESID 94 (V): 0.925 -0.625 ----- -1.386 -3.282 -0.198 RESID 95 (D): -0.718 -0.078 ----- -2.916 -1.819 0.574 RESID 96 (A): 0.829 -0.349 ----- -1.792 -2.912 -0.002 RESID 97 (L): -1.608 -0.137 ----- -2.429 -2.704 0.441 RESID 98 (M): -0.144 0.132 ----- -3.947 -3.462 0.066 RESID 99 (K): 0.166 -0.125 ----- -2.184 -2.026 -0.031 RESID 100 (S): 0.873 -0.048 ----- -2.467 -2.091 -0.157 RESID 101 (L): 2.379 -0.345 ----- -1.085 -2.543 0.048 RESID 102 (Q): -3.253 -0.294 ----- -1.758 -1.913 -0.199 RESID 103 (V): -5.512 -0.263 ----- -2.585 0.188 -0.652 RESID 104 (K): -0.593 -0.144 ----- -2.939 -2.759 -0.305 RESID 105 (S): 2.510 -0.397 ----- -1.937 -3.047 0.550 DATA CS_STAT_INFO N RMS: 2.937 ppm Count: 101 Average Difference: -0.081 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 95 Average Difference: 0.136 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.671 ppm Count: 102 Average Difference: 2.348 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 3.242 ppm Count: 96 Average Difference: 2.740 +/- 1.742 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 100 Average Difference: -0.052 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 117.022 1.845 RESID 2 (S): HA 4.707 4.707 4.655 0.052 RESID 2 (S): CA 55.678 55.678 58.724 -3.046 RESID 2 (S): CB 61.009 61.009 63.709 -2.700 RESID 2 (S): H 8.195 8.195 8.238 -0.043 RESID 3 (K): N 123.188 123.188 126.114 -2.926 RESID 3 (K): CA 53.708 53.708 56.700 -2.991 RESID 3 (K): CB 30.374 30.374 32.440 -2.066 RESID 3 (K): H 8.427 8.427 8.491 -0.064 RESID 4 (L): N 123.342 123.342 121.929 1.413 RESID 4 (L): HA 4.204 4.204 4.627 -0.423 RESID 4 (L): CA 52.990 52.990 54.184 -1.194 RESID 4 (L): CB 39.667 39.667 44.148 -4.481 RESID 4 (L): H 8.311 8.311 8.275 0.036 RESID 5 (E): N 120.431 120.431 120.363 0.068 RESID 5 (E): HA 4.157 4.157 4.625 -0.468 RESID 5 (E): CA 54.230 54.230 56.012 -1.782 RESID 5 (E): CB 27.847 27.847 29.280 -1.433 RESID 5 (E): H 8.321 8.321 8.564 -0.243 RESID 6 (E): N 120.027 120.027 121.078 -1.051 RESID 6 (E): HA 4.191 4.191 4.567 -0.376 RESID 6 (E): CA 53.842 53.842 55.459 -1.617 RESID 6 (E): CB 27.723 27.723 31.357 -3.634 RESID 6 (E): H 8.177 8.177 8.209 -0.032 RESID 7 (E): N 121.663 121.663 121.096 0.567 RESID 7 (E): HA 4.191 4.191 4.430 -0.239 RESID 7 (E): CA 53.679 53.679 55.893 -2.214 RESID 7 (E): CB 27.548 27.548 30.342 -2.794 RESID 7 (E): H 8.228 8.228 8.551 -0.323 RESID 8 (V): N 120.733 120.733 119.273 1.460 RESID 8 (V): HA 4.086 4.086 3.933 0.153 RESID 8 (V): CA 59.139 59.139 63.325 -4.186 RESID 8 (V): CB 30.700 30.700 32.043 -1.343 RESID 8 (V): H 8.102 8.102 7.839 0.263 RESID 9 (D): N 124.190 124.190 126.161 -1.971 RESID 9 (D): HA 4.557 4.557 4.628 -0.071 RESID 9 (D): CA 51.180 51.180 53.312 -2.132 RESID 9 (D): CB 38.781 38.781 42.783 -4.002 RESID 9 (D): H 8.313 8.313 8.349 -0.036 RESID 10 (D): N 120.966 120.966 120.636 0.330 RESID 10 (D): HA 4.379 4.379 4.529 -0.150 RESID 10 (D): CA 51.555 51.555 52.961 -1.406 RESID 10 (D): CB 39.138 39.138 39.685 -0.547 RESID 10 (D): H 8.106 8.106 8.366 -0.260 RESID 11 (V): N 119.321 119.321 122.681 -3.360 RESID 11 (V): HA 3.919 3.919 4.030 -0.111 RESID 11 (V): CA 58.721 58.721 62.056 -3.335 RESID 11 (V): CB 31.300 31.300 32.488 -1.188 RESID 11 (V): H 7.528 7.528 7.445 0.083 RESID 12 (F): N 125.723 125.723 120.084 5.639 RESID 12 (F): HA 4.586 4.586 4.723 -0.137 RESID 12 (F): CA 53.764 53.764 57.220 -3.456 RESID 12 (F): CB 37.698 37.698 38.748 -1.050 RESID 12 (F): H 8.573 8.573 8.400 0.173 RESID 13 (L): N 123.923 123.923 120.151 3.772 RESID 13 (L): HA 5.232 5.232 4.880 0.352 RESID 13 (L): CA 51.361 51.361 53.228 -1.867 RESID 13 (L): CB 44.651 44.651 45.953 -1.302 RESID 13 (L): H 8.794 8.794 7.589 1.205 RESID 14 (I): N 114.563 114.563 115.576 -1.013 RESID 14 (I): HA 4.891 4.891 5.006 -0.115 RESID 14 (I): CA 55.381 55.381 58.924 -3.543 RESID 14 (I): CB 39.318 39.318 42.587 -3.268 RESID 14 (I): H 8.316 8.316 8.059 0.257 RESID 15 (R): N 122.555 122.555 122.006 0.549 RESID 15 (R): HA 5.334 5.334 5.291 0.043 RESID 15 (R): CA 51.293 51.293 54.209 -2.916 RESID 15 (R): CB 31.850 31.850 33.197 -1.347 RESID 15 (R): H 9.231 9.231 8.892 0.339 RESID 16 (A): N 127.755 127.755 129.822 -2.067 RESID 16 (A): HA 5.696 5.696 5.007 0.689 RESID 16 (A): CA 46.775 46.775 51.540 -4.765 RESID 16 (A): CB 18.337 18.337 20.758 -2.421 RESID 16 (A): H 9.005 9.005 8.980 0.025 RESID 17 (Q): N 121.076 121.076 119.872 1.204 RESID 17 (Q): HA 5.135 5.135 5.171 -0.036 RESID 17 (Q): CA 51.832 51.832 54.357 -2.525 RESID 17 (Q): CB 30.738 30.738 33.561 -2.823 RESID 17 (Q): H 9.557 9.557 8.311 1.246 RESID 18 (G): N 110.950 110.950 107.811 3.139 RESID 18 (G): CA 42.822 42.822 45.641 -2.819 RESID 18 (G): H 8.294 8.294 8.303 -0.009 RESID 19 (L): N 118.809 118.809 121.505 -2.696 RESID 19 (L): HA 4.032 4.032 4.513 -0.481 RESID 19 (L): CA 50.705 50.705 52.212 -1.507 RESID 19 (L): CB 37.568 37.568 42.542 -4.974 RESID 19 (L): H 8.292 8.292 7.540 0.752 RESID 20 (P): HA 4.292 4.292 4.313 -0.021 RESID 20 (P): CA 60.101 60.101 62.176 -2.075 RESID 20 (P): CB 29.199 29.199 32.618 -3.419 RESID 21 (W): N 124.383 124.383 120.813 3.570 RESID 21 (W): HA 4.690 4.690 4.462 0.228 RESID 21 (W): CA 56.237 56.237 59.344 -3.107 RESID 21 (W): CB 25.965 25.965 29.224 -3.259 RESID 21 (W): H 8.527 8.527 8.237 0.290 RESID 22 (S): N 109.532 109.532 117.148 -7.616 RESID 22 (S): HA 4.099 4.099 4.631 -0.532 RESID 22 (S): CA 54.162 54.162 56.794 -2.632 RESID 22 (S): CB 60.334 60.334 61.091 -0.757 RESID 22 (S): H 7.436 7.436 8.502 -1.066 RESID 23 (C): N 119.744 119.744 123.778 -4.034 RESID 23 (C): HA 4.466 4.466 4.759 -0.293 RESID 23 (C): CA 55.975 55.975 58.079 -2.104 RESID 23 (C): CB 25.489 25.489 26.676 -1.187 RESID 23 (C): H 7.221 7.221 8.125 -0.904 RESID 24 (T): N 115.371 115.371 121.833 -6.462 RESID 24 (T): HA 4.697 4.697 4.461 0.236 RESID 24 (T): CA 57.172 57.172 61.005 -3.833 RESID 24 (T): CB 56.222 56.222 70.474 -14.252 RESID 24 (T): H 9.082 9.082 8.921 0.161 RESID 25 (M): N 118.539 118.539 121.318 -2.779 RESID 25 (M): HA 4.161 4.161 4.216 -0.055 RESID 25 (M): CA 57.241 57.241 58.104 -0.863 RESID 25 (M): CB 29.452 29.452 31.988 -2.536 RESID 25 (M): H 8.794 8.794 8.945 -0.151 RESID 26 (E): N 118.967 118.967 119.045 -0.078 RESID 26 (E): HA 3.802 3.802 4.060 -0.258 RESID 26 (E): CA 57.247 57.247 59.938 -2.691 RESID 26 (E): CB 26.663 26.663 28.793 -2.130 RESID 26 (E): H 8.462 8.462 8.907 -0.445 RESID 27 (D): N 118.711 118.711 120.705 -1.994 RESID 27 (D): HA 4.299 4.299 4.382 -0.083 RESID 27 (D): CA 55.071 55.071 57.735 -2.664 RESID 27 (D): CB 38.656 38.656 40.863 -2.207 RESID 27 (D): H 7.812 7.812 8.000 -0.188 RESID 28 (V): N 120.825 120.825 121.040 -0.215 RESID 28 (V): HA 3.444 3.444 3.671 -0.227 RESID 28 (V): CA 64.841 64.841 65.389 -0.548 RESID 28 (V): CB 29.052 29.052 32.033 -2.981 RESID 28 (V): H 7.528 7.528 7.338 0.190 RESID 29 (L): N 120.586 120.586 120.119 0.467 RESID 29 (L): HA 3.778 3.778 3.908 -0.130 RESID 29 (L): CA 55.982 55.982 58.122 -2.140 RESID 29 (L): CB 38.954 38.954 41.587 -2.633 RESID 29 (L): H 8.399 8.399 8.352 0.047 RESID 30 (N): N 114.059 114.059 117.149 -3.090 RESID 30 (N): HA 4.398 4.398 4.447 -0.049 RESID 30 (N): CA 52.480 52.480 56.512 -4.032 RESID 30 (N): CB 36.132 36.132 38.491 -2.359 RESID 30 (N): H 8.156 8.156 7.870 0.286 RESID 31 (F): N 123.816 123.816 122.350 1.466 RESID 31 (F): HA 4.127 4.127 4.169 -0.042 RESID 31 (F): CA 58.819 58.819 60.525 -1.706 RESID 31 (F): CB 37.176 37.176 39.205 -2.029 RESID 31 (F): H 8.033 8.033 7.590 0.443 RESID 32 (F): N 115.681 115.681 114.585 1.096 RESID 32 (F): HA 4.653 4.653 4.692 -0.039 RESID 32 (F): CA 54.039 54.039 54.751 -0.712 RESID 32 (F): CB 35.047 35.047 36.956 -1.909 RESID 32 (F): H 7.622 7.622 8.650 -1.028 RESID 33 (S): N 113.797 113.797 116.892 -3.095 RESID 33 (S): HA 4.111 4.111 4.213 -0.102 RESID 33 (S): CA 59.041 59.041 61.069 -2.027 RESID 33 (S): CB 60.339 60.339 63.235 -2.896 RESID 33 (S): H 6.834 6.834 7.533 -0.699 RESID 34 (D): N 119.155 119.155 118.954 0.201 RESID 34 (D): HA 4.581 4.581 4.657 -0.076 RESID 34 (D): CA 51.606 51.606 54.935 -3.329 RESID 34 (D): CB 37.727 37.727 40.824 -3.097 RESID 34 (D): H 8.717 8.717 8.674 0.043 RESID 35 (C): N 117.269 117.269 118.250 -0.981 RESID 35 (C): HA 4.508 4.508 4.720 -0.212 RESID 35 (C): CA 54.961 54.961 57.520 -2.559 RESID 35 (C): CB 27.986 27.986 29.181 -1.195 RESID 35 (C): H 8.009 8.009 8.063 -0.054 RESID 36 (R): N 123.980 123.980 126.513 -2.533 RESID 36 (R): HA 4.289 4.289 4.350 -0.061 RESID 36 (R): CA 52.728 52.728 55.069 -2.341 RESID 36 (R): CB 26.279 26.279 29.587 -3.308 RESID 36 (R): H 8.666 8.666 8.774 -0.108 RESID 37 (I): N 128.014 128.014 126.960 1.054 RESID 37 (I): HA 4.211 4.211 4.271 -0.060 RESID 37 (I): CA 58.579 58.579 61.460 -2.881 RESID 37 (I): CB 36.026 36.026 39.117 -3.091 RESID 37 (I): H 8.084 8.084 8.059 0.025 RESID 38 (R): N 133.264 133.264 127.953 5.311 RESID 38 (R): HA 3.845 3.845 4.223 -0.378 RESID 38 (R): CA 54.767 54.767 57.481 -2.714 RESID 38 (R): CB 27.829 27.829 30.862 -3.033 RESID 38 (R): H 8.662 8.662 8.769 -0.107 RESID 39 (N): N 117.723 117.723 120.785 -3.062 RESID 39 (N): HA 4.182 4.182 4.392 -0.210 RESID 39 (N): CA 51.702 51.702 54.492 -2.790 RESID 39 (N): CB 34.846 34.846 37.382 -2.536 RESID 39 (N): H 8.992 8.992 9.256 -0.264 RESID 40 (G): N 108.314 108.314 107.562 0.752 RESID 40 (G): CA 44.283 44.283 46.800 -2.517 RESID 40 (G): H 7.949 7.949 8.479 -0.530 RESID 41 (E): N 124.398 124.398 119.999 4.399 RESID 41 (E): HA 3.812 3.812 4.504 -0.692 RESID 41 (E): CA 56.741 56.741 56.431 0.310 RESID 41 (E): CB 26.718 26.718 31.334 -4.616 RESID 41 (E): H 9.235 9.235 8.250 0.985 RESID 42 (N): N 113.155 113.155 119.702 -6.547 RESID 42 (N): HA 4.507 4.507 4.734 -0.227 RESID 42 (N): CA 51.901 51.901 54.929 -3.028 RESID 42 (N): CB 36.065 36.065 39.056 -2.991 RESID 42 (N): H 7.523 7.523 8.129 -0.606 RESID 43 (G): N 109.898 109.898 106.517 3.381 RESID 43 (G): CA 42.561 42.561 44.891 -2.330 RESID 43 (G): H 8.131 8.131 7.644 0.487 RESID 44 (I): N 119.116 119.116 121.383 -2.267 RESID 44 (I): HA 3.777 3.777 4.531 -0.754 RESID 44 (I): CA 58.280 58.280 61.614 -3.334 RESID 44 (I): CB 36.145 36.145 39.200 -3.055 RESID 44 (I): H 6.715 6.715 7.375 -0.660 RESID 45 (H): N 124.064 124.064 128.416 -4.352 RESID 45 (H): HA 4.883 4.883 4.758 0.126 RESID 45 (H): CA 49.681 49.681 54.739 -5.058 RESID 45 (H): CB 25.934 25.934 31.896 -5.962 RESID 45 (H): H 8.493 8.493 9.363 -0.870 RESID 46 (F): N 123.886 123.886 125.318 -1.432 RESID 46 (F): HA 4.563 4.563 4.623 -0.060 RESID 46 (F): CA 57.122 57.122 55.082 2.040 RESID 46 (F): CB 36.299 36.299 36.624 -0.325 RESID 46 (F): H 9.014 9.014 8.228 0.786 RESID 47 (L): N 124.343 124.343 124.103 0.240 RESID 47 (L): HA 4.504 4.504 4.058 0.446 RESID 47 (L): CA 51.885 51.885 55.137 -3.252 RESID 47 (L): CB 38.896 38.896 39.629 -0.733 RESID 47 (L): H 8.066 8.066 7.841 0.225 RESID 48 (L): N 122.809 122.809 122.226 0.583 RESID 48 (L): HA 4.825 4.825 4.606 0.219 RESID 48 (L): CA 50.930 50.930 53.207 -2.277 RESID 48 (L): CB 41.655 41.655 44.704 -3.049 RESID 48 (L): H 8.754 8.754 7.507 1.247 RESID 49 (N): N 119.420 119.420 118.151 1.269 RESID 49 (N): HA 4.791 4.791 4.812 -0.021 RESID 49 (N): CA 48.595 48.595 52.561 -3.966 RESID 49 (N): CB 36.735 36.735 39.262 -2.527 RESID 49 (N): H 8.757 8.757 8.550 0.207 RESID 50 (R): N 119.367 119.367 121.067 -1.700 RESID 50 (R): HA 4.026 4.026 4.133 -0.107 RESID 50 (R): CA 55.918 55.918 58.893 -2.975 RESID 50 (R): CB 27.194 27.194 29.984 -2.790 RESID 50 (R): H 8.618 8.618 8.700 -0.082 RESID 51 (D): N 116.650 116.650 116.628 0.022 RESID 51 (D): HA 4.585 4.585 4.682 -0.097 RESID 51 (D): CA 51.280 51.280 52.801 -1.521 RESID 51 (D): CB 38.544 38.544 39.977 -1.433 RESID 51 (D): H 7.577 7.577 7.741 -0.164 RESID 52 (G): N 107.719 107.719 108.618 -0.899 RESID 52 (G): CA 43.341 43.341 45.813 -2.472 RESID 52 (G): H 8.171 8.171 7.703 0.468 RESID 53 (K): N 119.174 119.174 121.968 -2.794 RESID 53 (K): HA 4.419 4.419 4.281 0.138 RESID 53 (K): CA 51.788 51.788 56.676 -4.888 RESID 53 (K): CB 30.976 30.976 30.301 0.675 RESID 53 (K): H 7.750 7.750 7.504 0.246 RESID 54 (R): N 121.126 121.126 123.820 -2.694 RESID 54 (R): HA 4.169 4.169 4.682 -0.513 RESID 54 (R): CA 54.949 54.949 57.130 -2.181 RESID 54 (R): CB 28.054 28.054 32.033 -3.979 RESID 54 (R): H 8.570 8.570 8.564 0.006 RESID 55 (R): N 121.856 121.856 118.298 3.558 RESID 55 (R): HA 4.041 4.041 4.646 -0.605 RESID 55 (R): CA 53.172 53.172 55.274 -2.102 RESID 55 (R): CB 29.692 29.692 31.979 -2.287 RESID 55 (R): H 8.352 8.352 8.432 -0.080 RESID 56 (G): N 108.554 108.554 109.193 -0.639 RESID 56 (G): CA 43.461 43.461 45.297 -1.836 RESID 56 (G): H 8.683 8.683 8.547 0.136 RESID 57 (D): N 117.136 117.136 117.092 0.044 RESID 57 (D): HA 5.757 5.757 5.637 0.120 RESID 57 (D): CA 49.244 49.244 52.080 -2.836 RESID 57 (D): CB 41.265 41.265 44.816 -3.551 RESID 57 (D): H 8.018 8.018 7.839 0.179 RESID 58 (A): N 122.425 122.425 120.672 1.753 RESID 58 (A): HA 5.105 5.105 4.758 0.347 RESID 58 (A): CA 48.358 48.358 51.393 -3.035 RESID 58 (A): CB 19.444 19.444 22.794 -3.350 RESID 58 (A): H 9.137 9.137 8.620 0.517 RESID 59 (L): N 121.454 121.454 120.027 1.427 RESID 59 (L): HA 5.247 5.247 5.524 -0.277 RESID 59 (L): CA 50.358 50.358 53.348 -2.990 RESID 59 (L): CB 42.166 42.166 45.087 -2.921 RESID 59 (L): H 8.604 8.604 8.689 -0.085 RESID 60 (I): N 123.974 123.974 119.560 4.414 RESID 60 (I): HA 4.838 4.838 4.760 0.078 RESID 60 (I): CA 57.384 57.384 58.901 -1.517 RESID 60 (I): CB 38.147 38.147 41.665 -3.518 RESID 60 (I): H 9.081 9.081 8.285 0.796 RESID 61 (E): N 126.177 126.177 123.724 2.453 RESID 61 (E): HA 4.545 4.545 4.686 -0.141 RESID 61 (E): CA 52.464 52.464 55.452 -2.988 RESID 61 (E): CB 29.517 29.517 31.561 -2.044 RESID 61 (E): H 8.832 8.832 8.546 0.286 RESID 62 (M): N 121.191 121.191 126.735 -5.544 RESID 62 (M): HA 5.131 5.131 4.638 0.493 RESID 62 (M): CA 49.938 49.938 54.765 -4.827 RESID 62 (M): CB 30.874 30.874 34.594 -3.720 RESID 62 (M): H 8.854 8.854 8.482 0.372 RESID 63 (E): N 117.598 117.598 124.290 -6.692 RESID 63 (E): HA 4.071 4.071 4.140 -0.069 RESID 63 (E): CA 57.155 57.155 58.582 -1.427 RESID 63 (E): CB 28.080 28.080 30.570 -2.490 RESID 63 (E): H 8.092 8.092 9.021 -0.929 RESID 64 (S): N 109.627 109.627 110.455 -0.828 RESID 64 (S): HA 4.113 4.113 4.695 -0.582 RESID 64 (S): CA 54.607 54.607 57.007 -2.400 RESID 64 (S): CB 65.273 65.273 65.836 -0.563 RESID 64 (S): H 7.710 7.710 7.571 0.139 RESID 65 (E): N 121.394 121.394 121.605 -0.211 RESID 65 (E): HA 3.485 3.485 4.230 -0.745 RESID 65 (E): CA 56.100 56.100 59.590 -3.490 RESID 65 (E): CB 26.282 26.282 29.641 -3.359 RESID 65 (E): H 8.364 8.364 9.042 -0.678 RESID 66 (Q): N 118.987 118.987 119.187 -0.200 RESID 66 (Q): HA 3.902 3.902 4.049 -0.147 RESID 66 (Q): CA 56.438 56.438 59.122 -2.684 RESID 66 (Q): CB 25.394 25.394 28.132 -2.738 RESID 66 (Q): H 7.979 7.979 8.686 -0.707 RESID 67 (D): N 118.539 118.539 118.637 -0.098 RESID 67 (D): HA 4.334 4.334 4.383 -0.049 RESID 67 (D): CA 55.727 55.727 57.419 -1.692 RESID 67 (D): CB 41.607 41.607 40.576 1.031 RESID 67 (D): H 7.325 7.325 7.774 -0.449 RESID 68 (V): N 119.502 119.502 119.755 -0.253 RESID 68 (V): HA 3.175 3.175 3.653 -0.478 RESID 68 (V): CA 64.830 64.830 65.489 -0.659 RESID 68 (V): CB 28.834 28.834 31.045 -2.211 RESID 68 (V): H 7.165 7.165 7.240 -0.075 RESID 69 (Q): N 115.899 115.899 118.208 -2.309 RESID 69 (Q): HA 3.734 3.734 3.953 -0.219 RESID 69 (Q): CA 56.404 56.404 59.032 -2.628 RESID 69 (Q): CB 25.212 25.212 27.917 -2.705 RESID 69 (Q): H 7.718 7.718 8.083 -0.365 RESID 70 (K): N 118.403 118.403 118.149 0.254 RESID 70 (K): HA 3.928 3.928 4.035 -0.107 RESID 70 (K): CA 55.937 55.937 58.522 -2.585 RESID 70 (K): CB 29.946 29.946 31.215 -1.269 RESID 70 (K): H 7.767 7.767 7.505 0.262 RESID 71 (A): N 124.650 124.650 121.050 3.600 RESID 71 (A): HA 4.027 4.027 4.101 -0.074 RESID 71 (A): CA 52.743 52.743 54.448 -1.705 RESID 71 (A): CB 16.114 16.114 18.181 -2.067 RESID 71 (A): H 8.160 8.160 7.163 0.997 RESID 72 (L): N 116.557 116.557 119.759 -3.202 RESID 72 (L): HA 3.794 3.794 3.876 -0.082 RESID 72 (L): CA 54.664 54.664 58.054 -3.390 RESID 72 (L): CB 38.833 38.833 41.409 -2.576 RESID 72 (L): H 8.055 8.055 8.168 -0.113 RESID 73 (E): N 117.807 117.807 117.431 0.376 RESID 73 (E): HA 4.090 4.090 3.893 0.197 RESID 73 (E): CA 55.462 55.462 59.124 -3.662 RESID 73 (E): CB 26.806 26.806 29.127 -2.321 RESID 73 (E): H 7.369 7.369 7.885 -0.516 RESID 74 (K): N 116.715 116.715 115.599 1.116 RESID 74 (K): HA 4.192 4.192 4.513 -0.321 RESID 74 (K): CA 51.741 51.741 54.841 -3.100 RESID 74 (K): CB 28.464 28.464 31.037 -2.573 RESID 74 (K): H 7.805 7.805 7.644 0.161 RESID 75 (H): N 117.177 117.177 116.176 1.001 RESID 75 (H): HA 4.328 4.328 4.451 -0.123 RESID 75 (H): CA 55.811 55.811 57.185 -1.374 RESID 75 (H): CB 29.583 29.583 28.722 0.861 RESID 75 (H): H 7.184 7.184 8.139 -0.955 RESID 76 (R): N 121.753 121.753 114.846 6.907 RESID 76 (R): HA 4.306 4.306 4.505 -0.199 RESID 76 (R): CA 55.719 55.719 55.292 0.427 RESID 76 (R): CB 33.288 33.288 30.971 2.317 RESID 76 (R): H 9.042 9.042 8.189 0.853 RESID 77 (M): N 117.206 117.206 121.115 -3.909 RESID 77 (M): HA 4.598 4.598 4.668 -0.070 RESID 77 (M): CA 52.590 52.590 55.090 -2.500 RESID 77 (M): CB 31.234 31.234 33.887 -2.653 RESID 77 (M): H 7.835 7.835 7.886 -0.051 RESID 78 (Y): N 117.960 117.960 117.439 0.521 RESID 78 (Y): HA 4.602 4.602 4.657 -0.055 RESID 78 (Y): CA 56.028 56.028 56.862 -0.834 RESID 78 (Y): CB 37.334 37.334 40.799 -3.465 RESID 78 (Y): H 8.359 8.359 8.220 0.139 RESID 79 (M): N 124.673 124.673 117.265 7.408 RESID 79 (M): HA 4.325 4.325 4.805 -0.480 RESID 79 (M): CA 52.338 52.338 55.182 -2.845 RESID 79 (M): CB 31.907 31.907 34.802 -2.895 RESID 79 (M): H 8.642 8.642 8.174 0.468 RESID 80 (G): N 115.191 115.191 108.065 7.126 RESID 80 (G): CA 44.426 44.426 45.296 -0.870 RESID 80 (G): H 8.709 8.709 7.714 0.995 RESID 81 (Q): N 121.981 121.981 119.285 2.696 RESID 81 (Q): HA 4.147 4.147 4.818 -0.671 RESID 81 (Q): CA 53.557 53.557 55.456 -1.899 RESID 81 (Q): CB 26.736 26.736 29.516 -2.780 RESID 81 (Q): H 8.598 8.598 8.248 0.350 RESID 82 (R): N 118.652 118.652 119.112 -0.460 RESID 82 (R): HA 4.500 4.500 4.437 0.063 RESID 82 (R): CA 51.593 51.593 55.165 -3.572 RESID 82 (R): CB 29.507 29.507 30.707 -1.200 RESID 82 (R): H 7.660 7.660 8.026 -0.366 RESID 84 (V): N 125.216 125.216 117.511 7.705 RESID 84 (V): HA 4.318 4.318 4.345 -0.027 RESID 84 (V): CA 58.647 58.647 59.551 -0.904 RESID 84 (V): CB 31.015 31.015 34.987 -3.972 RESID 84 (V): H 8.222 8.222 8.331 -0.109 RESID 86 (V): N 120.000 120.000 120.723 -0.723 RESID 86 (V): HA 4.807 4.807 4.925 -0.118 RESID 86 (V): CA 58.928 58.928 61.914 -2.986 RESID 86 (V): CB 33.201 33.201 34.785 -1.584 RESID 87 (Y): N 120.377 120.377 123.664 -3.287 RESID 87 (Y): HA 4.624 4.624 4.858 -0.234 RESID 87 (Y): CA 53.444 53.444 56.844 -3.400 RESID 87 (Y): CB 40.105 40.105 43.638 -3.533 RESID 87 (Y): H 8.731 8.731 8.502 0.229 RESID 88 (E): N 122.304 122.304 121.815 0.489 RESID 88 (E): HA 4.350 4.350 4.637 -0.287 RESID 88 (E): CA 53.640 53.640 56.014 -2.374 RESID 88 (E): CB 28.430 28.430 30.599 -2.169 RESID 88 (E): H 8.873 8.873 8.714 0.159 RESID 89 (I): N 125.082 125.082 122.099 2.983 RESID 89 (I): HA 4.258 4.258 4.146 0.112 RESID 89 (I): CA 55.831 55.831 59.678 -3.847 RESID 89 (I): CB 34.985 34.985 37.565 -2.580 RESID 89 (I): H 7.983 7.983 8.248 -0.265 RESID 90 (N): N 126.142 126.142 123.287 2.855 RESID 90 (N): HA 4.591 4.591 4.766 -0.175 RESID 90 (N): CA 50.615 50.615 52.189 -1.574 RESID 90 (N): CB 36.638 36.638 39.547 -2.909 RESID 90 (N): H 8.890 8.890 8.582 0.308 RESID 91 (N): N 121.333 121.333 120.624 0.709 RESID 91 (N): HA 4.296 4.296 4.288 0.008 RESID 91 (N): CA 53.950 53.950 56.106 -2.156 RESID 91 (N): CB 36.305 36.305 37.996 -1.691 RESID 91 (N): H 8.867 8.867 8.956 -0.089 RESID 92 (E): N 117.848 117.848 117.352 0.496 RESID 92 (E): HA 4.092 4.092 4.055 0.037 RESID 92 (E): CA 55.551 55.551 58.854 -3.303 RESID 92 (E): CB 26.767 26.767 28.882 -2.115 RESID 92 (E): H 8.869 8.869 8.558 0.311 RESID 93 (D): N 118.819 118.819 117.070 1.749 RESID 93 (D): HA 4.652 4.652 4.895 -0.243 RESID 93 (D): CA 52.137 52.137 54.152 -2.015 RESID 93 (D): CB 39.522 39.522 42.815 -3.293 RESID 93 (D): H 7.965 7.965 8.061 -0.096 RESID 94 (V): N 120.480 120.480 121.323 -0.843 RESID 94 (V): HA 3.274 3.274 3.756 -0.482 RESID 94 (V): CA 64.179 64.179 66.137 -1.958 RESID 94 (V): CB 29.477 29.477 32.331 -2.854 RESID 94 (V): H 7.406 7.406 7.426 -0.020 RESID 95 (D): N 119.806 119.806 120.415 -0.609 RESID 95 (D): HA 4.155 4.155 4.266 -0.111 RESID 95 (D): CA 55.216 55.216 58.694 -3.478 RESID 95 (D): CB 38.627 38.627 40.418 -1.791 RESID 95 (D): H 8.342 8.342 7.802 0.540 RESID 96 (A): N 119.946 119.946 120.625 -0.679 RESID 96 (A): HA 3.926 3.926 4.233 -0.307 RESID 96 (A): CA 52.140 52.140 54.464 -2.324 RESID 96 (A): CB 15.676 15.676 18.534 -2.858 RESID 96 (A): H 8.162 8.162 8.165 -0.003 RESID 97 (L): N 119.391 119.391 120.760 -1.369 RESID 97 (L): HA 3.985 3.985 3.965 0.020 RESID 97 (L): CA 54.831 54.831 57.857 -3.026 RESID 97 (L): CB 39.438 39.438 41.845 -2.407 RESID 97 (L): H 7.679 7.679 7.341 0.338 RESID 98 (M): N 118.055 118.055 116.386 1.669 RESID 98 (M): HA 4.128 4.128 3.954 0.174 RESID 98 (M): CA 54.606 54.606 58.475 -3.869 RESID 98 (M): CB 27.902 27.902 31.666 -3.764 RESID 98 (M): H 8.504 8.504 8.240 0.264 RESID 99 (K): N 119.351 119.351 119.549 -0.198 RESID 99 (K): HA 3.971 3.971 4.062 -0.091 RESID 99 (K): CA 56.301 56.301 59.139 -2.838 RESID 99 (K): CB 29.692 29.692 32.094 -2.402 RESID 99 (K): H 7.986 7.986 8.016 -0.030 RESID 100 (S): N 114.964 114.964 114.612 0.352 RESID 100 (S): HA 4.268 4.268 4.328 -0.060 RESID 100 (S): CA 57.764 57.764 60.265 -2.501 RESID 100 (S): CB 60.753 60.753 62.879 -2.126 RESID 100 (S): H 7.711 7.711 7.952 -0.241 RESID 101 (L): N 120.679 120.679 119.629 1.050 RESID 101 (L): HA 4.160 4.160 4.544 -0.384 RESID 101 (L): CA 52.893 52.893 54.207 -1.314 RESID 101 (L): CB 39.541 39.541 42.882 -3.341 RESID 101 (L): H 7.405 7.405 7.387 0.018 RESID 102 (Q): N 117.646 117.646 119.848 -2.202 RESID 102 (Q): HA 4.195 4.195 4.255 -0.060 RESID 102 (Q): CA 53.360 53.360 55.700 -2.340 RESID 102 (Q): CB 26.480 26.480 27.532 -1.052 RESID 102 (Q): H 7.588 7.588 7.846 -0.258 RESID 103 (V): N 120.269 120.269 122.527 -2.258 RESID 103 (V): HA 4.015 4.015 4.110 -0.095 RESID 103 (V): CA 59.755 59.755 62.345 -2.590 RESID 103 (V): CB 30.579 30.579 29.666 0.913 RESID 103 (V): H 7.839 7.839 7.533 0.306 RESID 104 (K): N 125.201 125.201 127.200 -1.999 RESID 104 (K): HA 4.343 4.343 4.463 -0.120 RESID 104 (K): CA 53.348 53.348 56.124 -2.776 RESID 104 (K): CB 30.634 30.634 34.730 -4.096 RESID 104 (K): H 8.364 8.364 7.890 0.474 RESID 105 (S): N 117.664 117.664 119.794 -2.130 RESID 105 (S): HA 4.401 4.401 4.727 -0.326 RESID 105 (S): CA 55.611 55.611 58.211 -2.600 RESID 105 (S): CB 61.286 61.286 64.145 -2.859 RESID 105 (S): H 8.354 8.354 8.743 -0.389 N HA C CA CB H RESID 3 (K): -2.926 ----- ----- -2.991 -2.066 -0.064 RESID 4 (L): 1.413 -0.423 ----- -1.194 -4.481 0.036 RESID 5 (E): 0.068 -0.468 ----- -1.782 -1.433 -0.243 RESID 6 (E): -1.051 -0.376 ----- -1.617 -3.634 -0.032 RESID 7 (E): 0.567 -0.239 ----- -2.214 -2.794 -0.323 RESID 8 (V): 1.460 0.153 ----- -4.186 -1.343 0.263 RESID 9 (D): -1.971 -0.071 ----- -2.132 -4.002 -0.036 RESID 10 (D): 0.330 -0.150 ----- -1.406 -0.547 -0.260 RESID 11 (V): -3.360 -0.111 ----- -3.335 -1.188 0.083 RESID 12 (F): 5.639 -0.137 ----- -3.456 -1.050 0.173 RESID 13 (L): 3.772 0.352 ----- -1.867 -1.302 1.205 RESID 14 (I): -1.013 -0.115 ----- -3.543 -3.268 0.257 RESID 15 (R): 0.549 0.043 ----- -2.916 -1.347 0.339 RESID 16 (A): -2.067 0.689 ----- -4.765 -2.421 0.025 RESID 17 (Q): 1.204 -0.036 ----- -2.525 -2.823 1.246 RESID 18 (G): 3.139 ----- ----- -2.819 ----- -0.009 RESID 19 (L): -2.696 -0.481 ----- -1.507 -4.974 0.752 RESID 20 (P): ----- -0.021 ----- -2.075 -3.419 ----- RESID 21 (W): 3.570 0.228 ----- -3.107 -3.259 0.290 RESID 22 (S): -7.616 -0.532 ----- -2.632 -0.757 -1.066 RESID 23 (C): -4.034 -0.293 ----- -2.104 -1.187 -0.904 RESID 24 (T): -6.462 0.236 ----- -3.833 -14.252 0.161 RESID 25 (M): -2.779 -0.055 ----- -0.863 -2.536 -0.151 RESID 26 (E): -0.078 -0.258 ----- -2.691 -2.130 -0.445 RESID 27 (D): -1.994 -0.083 ----- -2.664 -2.207 -0.188 RESID 28 (V): -0.215 -0.227 ----- -0.548 -2.981 0.190 RESID 29 (L): 0.467 -0.130 ----- -2.140 -2.633 0.047 RESID 30 (N): -3.090 -0.049 ----- -4.032 -2.359 0.286 RESID 31 (F): 1.466 -0.042 ----- -1.706 -2.029 0.443 RESID 32 (F): 1.096 -0.039 ----- -0.712 -1.909 -1.028 RESID 33 (S): -3.095 -0.102 ----- -2.027 -2.896 -0.699 RESID 34 (D): 0.201 -0.076 ----- -3.329 -3.097 0.043 RESID 35 (C): -0.981 -0.212 ----- -2.559 -1.195 -0.054 RESID 36 (R): -2.533 -0.061 ----- -2.341 -3.308 -0.108 RESID 37 (I): 1.054 -0.060 ----- -2.881 -3.091 0.025 RESID 38 (R): 5.311 -0.378 ----- -2.714 -3.033 -0.107 RESID 39 (N): -3.062 -0.210 ----- -2.790 -2.536 -0.264 RESID 40 (G): 0.752 ----- ----- -2.517 ----- -0.530 RESID 41 (E): 4.399 -0.692 ----- 0.310 -4.616 0.985 RESID 42 (N): -6.547 -0.227 ----- -3.028 -2.991 -0.606 RESID 43 (G): 3.381 ----- ----- -2.330 ----- 0.487 RESID 44 (I): -2.267 -0.754 ----- -3.334 -3.055 -0.660 RESID 45 (H): -4.352 0.126 ----- -5.058 -5.962 -0.870 RESID 46 (F): -1.432 -0.060 ----- 2.040 -0.325 0.786 RESID 47 (L): 0.240 0.446 ----- -3.252 -0.733 0.225 RESID 48 (L): 0.583 0.219 ----- -2.277 -3.049 1.247 RESID 49 (N): 1.269 -0.021 ----- -3.966 -2.527 0.207 RESID 50 (R): -1.700 -0.107 ----- -2.975 -2.790 -0.082 RESID 51 (D): 0.022 -0.097 ----- -1.521 -1.433 -0.164 RESID 52 (G): -0.899 ----- ----- -2.472 ----- 0.468 RESID 53 (K): -2.794 0.138 ----- -4.888 0.675 0.246 RESID 54 (R): -2.694 -0.513 ----- -2.181 -3.979 0.006 RESID 55 (R): 3.558 -0.605 ----- -2.102 -2.287 -0.080 RESID 56 (G): -0.639 ----- ----- -1.836 ----- 0.136 RESID 57 (D): 0.044 0.120 ----- -2.836 -3.551 0.179 RESID 58 (A): 1.753 0.347 ----- -3.035 -3.350 0.517 RESID 59 (L): 1.427 -0.277 ----- -2.990 -2.921 -0.085 RESID 60 (I): 4.414 0.078 ----- -1.517 -3.518 0.796 RESID 61 (E): 2.453 -0.141 ----- -2.988 -2.044 0.286 RESID 62 (M): -5.544 0.493 ----- -4.827 -3.720 0.372 RESID 63 (E): -6.692 -0.069 ----- -1.427 -2.490 -0.929 RESID 64 (S): -0.828 -0.582 ----- -2.400 -0.563 0.139 RESID 65 (E): -0.211 -0.745 ----- -3.490 -3.359 -0.678 RESID 66 (Q): -0.200 -0.147 ----- -2.684 -2.738 -0.707 RESID 67 (D): -0.098 -0.049 ----- -1.692 1.031 -0.449 RESID 68 (V): -0.253 -0.478 ----- -0.659 -2.211 -0.075 RESID 69 (Q): -2.309 -0.219 ----- -2.628 -2.705 -0.365 RESID 70 (K): 0.254 -0.107 ----- -2.585 -1.269 0.262 RESID 71 (A): 3.600 -0.074 ----- -1.705 -2.067 0.997 RESID 72 (L): -3.202 -0.082 ----- -3.390 -2.576 -0.113 RESID 73 (E): 0.376 0.197 ----- -3.662 -2.321 -0.516 RESID 74 (K): 1.116 -0.321 ----- -3.100 -2.573 0.161 RESID 75 (H): 1.001 -0.123 ----- -1.374 0.861 -0.955 RESID 76 (R): 6.907 -0.199 ----- 0.427 2.317 0.853 RESID 77 (M): -3.909 -0.070 ----- -2.500 -2.653 -0.051 RESID 78 (Y): 0.521 -0.055 ----- -0.834 -3.465 0.139 RESID 79 (M): 7.408 -0.480 ----- -2.845 -2.895 0.468 RESID 80 (G): 7.126 ----- ----- -0.870 ----- 0.995 RESID 81 (Q): 2.696 -0.671 ----- -1.899 -2.780 0.350 RESID 82 (R): -0.460 0.063 ----- -3.572 -1.200 -0.366 RESID 84 (V): 7.705 -0.027 ----- -0.904 -3.972 -0.109 RESID 86 (V): -0.723 -0.118 ----- -2.986 -1.584 ----- RESID 87 (Y): -3.287 -0.234 ----- -3.400 -3.533 0.229 RESID 88 (E): 0.489 -0.287 ----- -2.374 -2.169 0.159 RESID 89 (I): 2.983 0.112 ----- -3.847 -2.580 -0.265 RESID 90 (N): 2.855 -0.175 ----- -1.574 -2.909 0.308 RESID 91 (N): 0.709 0.008 ----- -2.156 -1.691 -0.089 RESID 92 (E): 0.496 0.037 ----- -3.303 -2.115 0.311 RESID 93 (D): 1.749 -0.243 ----- -2.015 -3.293 -0.096 RESID 94 (V): -0.843 -0.482 ----- -1.958 -2.854 -0.020 RESID 95 (D): -0.609 -0.111 ----- -3.478 -1.791 0.540 RESID 96 (A): -0.679 -0.307 ----- -2.324 -2.858 -0.003 RESID 97 (L): -1.369 0.020 ----- -3.026 -2.407 0.338 RESID 98 (M): 1.669 0.174 ----- -3.869 -3.764 0.264 RESID 99 (K): -0.198 -0.091 ----- -2.838 -2.402 -0.030 RESID 100 (S): 0.352 -0.060 ----- -2.501 -2.126 -0.241 RESID 101 (L): 1.050 -0.384 ----- -1.314 -3.341 0.018 RESID 102 (Q): -2.202 -0.060 ----- -2.340 -1.052 -0.258 RESID 103 (V): -2.258 -0.095 ----- -2.590 0.913 0.306 RESID 104 (K): -1.999 -0.120 ----- -2.776 -4.096 0.474 RESID 105 (S): -2.130 -0.326 ----- -2.600 -2.859 -0.389 DATA CS_STAT_INFO N RMS: 2.949 ppm Count: 101 Average Difference: 0.058 +/- 2.964 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 95 Average Difference: 0.128 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.706 ppm Count: 102 Average Difference: 2.468 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 3.069 ppm Count: 96 Average Difference: 2.505 +/- 1.781 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 100 Average Difference: -0.043 +/- 0.483 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 118.503 0.364 RESID 2 (S): HA 4.707 4.707 4.722 -0.015 RESID 2 (S): CA 55.678 55.678 58.161 -2.483 RESID 2 (S): CB 61.009 61.009 64.355 -3.346 RESID 2 (S): H 8.195 8.195 8.100 0.095 RESID 3 (K): N 123.188 123.188 121.409 1.779 RESID 3 (K): CA 53.708 53.708 56.386 -2.678 RESID 3 (K): CB 30.374 30.374 32.809 -2.435 RESID 3 (K): H 8.427 8.427 8.384 0.043 RESID 4 (L): N 123.342 123.342 122.570 0.772 RESID 4 (L): HA 4.204 4.204 4.539 -0.335 RESID 4 (L): CA 52.990 52.990 54.933 -1.943 RESID 4 (L): CB 39.667 39.667 42.496 -2.829 RESID 4 (L): H 8.311 8.311 7.860 0.451 RESID 5 (E): N 120.431 120.431 119.065 1.366 RESID 5 (E): HA 4.157 4.157 4.455 -0.298 RESID 5 (E): CA 54.230 54.230 56.219 -1.989 RESID 5 (E): CB 27.847 27.847 30.216 -2.369 RESID 5 (E): H 8.321 8.321 8.705 -0.384 RESID 6 (E): N 120.027 120.027 120.919 -0.892 RESID 6 (E): HA 4.191 4.191 4.407 -0.216 RESID 6 (E): CA 53.842 53.842 55.874 -2.032 RESID 6 (E): CB 27.723 27.723 30.515 -2.792 RESID 6 (E): H 8.177 8.177 8.284 -0.107 RESID 7 (E): N 121.663 121.663 120.066 1.597 RESID 7 (E): HA 4.191 4.191 4.478 -0.287 RESID 7 (E): CA 53.679 53.679 56.160 -2.482 RESID 7 (E): CB 27.548 27.548 29.509 -1.961 RESID 7 (E): H 8.228 8.228 8.882 -0.654 RESID 8 (V): N 120.733 120.733 119.825 0.908 RESID 8 (V): HA 4.086 4.086 4.093 -0.007 RESID 8 (V): CA 59.139 59.139 61.903 -2.764 RESID 8 (V): CB 30.700 30.700 32.287 -1.587 RESID 8 (V): H 8.102 8.102 7.630 0.472 RESID 9 (D): N 124.190 124.190 121.076 3.114 RESID 9 (D): HA 4.557 4.557 4.959 -0.402 RESID 9 (D): CA 51.180 51.180 54.367 -3.187 RESID 9 (D): CB 38.781 38.781 40.935 -2.154 RESID 9 (D): H 8.313 8.313 8.507 -0.194 RESID 10 (D): N 120.966 120.966 120.067 0.899 RESID 10 (D): HA 4.379 4.379 4.730 -0.351 RESID 10 (D): CA 51.555 51.555 53.815 -2.260 RESID 10 (D): CB 39.138 39.138 41.378 -2.240 RESID 10 (D): H 8.106 8.106 8.386 -0.280 RESID 11 (V): N 119.321 119.321 120.469 -1.148 RESID 11 (V): HA 3.919 3.919 3.906 0.013 RESID 11 (V): CA 58.721 58.721 61.546 -2.825 RESID 11 (V): CB 31.300 31.300 33.215 -1.915 RESID 11 (V): H 7.528 7.528 7.845 -0.317 RESID 12 (F): N 125.723 125.723 123.875 1.848 RESID 12 (F): HA 4.586 4.586 4.756 -0.170 RESID 12 (F): CA 53.764 53.764 55.589 -1.825 RESID 12 (F): CB 37.698 37.698 38.829 -1.131 RESID 12 (F): H 8.573 8.573 8.299 0.274 RESID 13 (L): N 123.923 123.923 123.482 0.441 RESID 13 (L): HA 5.232 5.232 5.408 -0.176 RESID 13 (L): CA 51.361 51.361 53.525 -2.164 RESID 13 (L): CB 44.651 44.651 45.797 -1.146 RESID 13 (L): H 8.794 8.794 7.645 1.149 RESID 14 (I): N 114.563 114.563 118.133 -3.570 RESID 14 (I): HA 4.891 4.891 4.877 0.014 RESID 14 (I): CA 55.381 55.381 59.021 -3.640 RESID 14 (I): CB 39.318 39.318 42.415 -3.097 RESID 14 (I): H 8.316 8.316 8.724 -0.408 RESID 15 (R): N 122.555 122.555 121.877 0.678 RESID 15 (R): HA 5.334 5.334 5.278 0.056 RESID 15 (R): CA 51.293 51.293 54.193 -2.900 RESID 15 (R): CB 31.850 31.850 34.338 -2.488 RESID 15 (R): H 9.231 9.231 9.026 0.205 RESID 16 (A): N 127.755 127.755 127.522 0.233 RESID 16 (A): HA 5.696 5.696 5.563 0.133 RESID 16 (A): CA 46.775 46.775 50.091 -3.316 RESID 16 (A): CB 18.337 18.337 23.307 -4.970 RESID 16 (A): H 9.005 9.005 8.942 0.063 RESID 17 (Q): N 121.076 121.076 118.630 2.446 RESID 17 (Q): HA 5.135 5.135 5.066 0.069 RESID 17 (Q): CA 51.832 51.832 54.432 -2.600 RESID 17 (Q): CB 30.738 30.738 33.669 -2.931 RESID 17 (Q): H 9.557 9.557 9.100 0.457 RESID 18 (G): N 110.950 110.950 107.584 3.366 RESID 18 (G): CA 42.822 42.822 45.043 -2.221 RESID 18 (G): H 8.294 8.294 8.534 -0.240 RESID 19 (L): N 118.809 118.809 121.364 -2.555 RESID 19 (L): HA 4.032 4.032 4.141 -0.109 RESID 19 (L): CA 50.705 50.705 54.036 -3.331 RESID 19 (L): CB 37.568 37.568 41.630 -4.062 RESID 19 (L): H 8.292 8.292 7.781 0.511 RESID 20 (P): HA 4.292 4.292 4.399 -0.107 RESID 20 (P): CA 60.101 60.101 62.038 -1.937 RESID 20 (P): CB 29.199 29.199 32.659 -3.460 RESID 21 (W): N 124.383 124.383 121.937 2.446 RESID 21 (W): HA 4.690 4.690 4.352 0.338 RESID 21 (W): CA 56.237 56.237 60.422 -4.185 RESID 21 (W): CB 25.965 25.965 29.096 -3.131 RESID 21 (W): H 8.527 8.527 8.700 -0.173 RESID 22 (S): N 109.532 109.532 116.910 -7.378 RESID 22 (S): HA 4.099 4.099 4.551 -0.452 RESID 22 (S): CA 54.162 54.162 56.885 -2.723 RESID 22 (S): CB 60.334 60.334 61.562 -1.228 RESID 22 (S): H 7.436 7.436 8.326 -0.890 RESID 23 (C): N 119.744 119.744 122.344 -2.600 RESID 23 (C): HA 4.466 4.466 4.360 0.106 RESID 23 (C): CA 55.975 55.975 57.689 -1.714 RESID 23 (C): CB 25.489 25.489 26.922 -1.433 RESID 23 (C): H 7.221 7.221 8.030 -0.809 RESID 24 (T): N 115.371 115.371 120.164 -4.793 RESID 24 (T): HA 4.697 4.697 4.550 0.147 RESID 24 (T): CA 57.172 57.172 60.172 -3.000 RESID 24 (T): CB 56.222 56.222 70.250 -14.028 RESID 24 (T): H 9.082 9.082 9.131 -0.049 RESID 25 (M): N 118.539 118.539 120.560 -2.021 RESID 25 (M): HA 4.161 4.161 4.206 -0.045 RESID 25 (M): CA 57.241 57.241 59.033 -1.792 RESID 25 (M): CB 29.452 29.452 32.780 -3.328 RESID 25 (M): H 8.794 8.794 8.607 0.187 RESID 26 (E): N 118.967 118.967 119.548 -0.581 RESID 26 (E): HA 3.802 3.802 4.000 -0.198 RESID 26 (E): CA 57.247 57.247 60.092 -2.845 RESID 26 (E): CB 26.663 26.663 29.211 -2.548 RESID 26 (E): H 8.462 8.462 8.506 -0.044 RESID 27 (D): N 118.711 118.711 119.755 -1.044 RESID 27 (D): HA 4.299 4.299 4.372 -0.073 RESID 27 (D): CA 55.071 55.071 57.868 -2.797 RESID 27 (D): CB 38.656 38.656 40.338 -1.682 RESID 27 (D): H 7.812 7.812 8.253 -0.441 RESID 28 (V): N 120.825 120.825 119.886 0.939 RESID 28 (V): HA 3.444 3.444 4.017 -0.573 RESID 28 (V): CA 64.841 64.841 65.067 -0.226 RESID 28 (V): CB 29.052 29.052 31.720 -2.668 RESID 28 (V): H 7.528 7.528 7.331 0.197 RESID 29 (L): N 120.586 120.586 121.238 -0.652 RESID 29 (L): HA 3.778 3.778 3.922 -0.144 RESID 29 (L): CA 55.982 55.982 58.395 -2.413 RESID 29 (L): CB 38.954 38.954 41.540 -2.586 RESID 29 (L): H 8.399 8.399 8.202 0.197 RESID 30 (N): N 114.059 114.059 117.854 -3.795 RESID 30 (N): HA 4.398 4.398 4.442 -0.044 RESID 30 (N): CA 52.480 52.480 56.388 -3.908 RESID 30 (N): CB 36.132 36.132 38.546 -2.414 RESID 30 (N): H 8.156 8.156 8.297 -0.141 RESID 31 (F): N 123.816 123.816 120.795 3.021 RESID 31 (F): HA 4.127 4.127 4.107 0.020 RESID 31 (F): CA 58.819 58.819 59.902 -1.083 RESID 31 (F): CB 37.176 37.176 39.217 -2.041 RESID 31 (F): H 8.033 8.033 8.102 -0.069 RESID 32 (F): N 115.681 115.681 115.655 0.026 RESID 32 (F): HA 4.653 4.653 4.571 0.082 RESID 32 (F): CA 54.039 54.039 55.939 -1.900 RESID 32 (F): CB 35.047 35.047 38.688 -3.641 RESID 32 (F): H 7.622 7.622 7.583 0.039 RESID 33 (S): N 113.797 113.797 118.398 -4.601 RESID 33 (S): HA 4.111 4.111 4.196 -0.085 RESID 33 (S): CA 59.041 59.041 61.241 -2.200 RESID 33 (S): CB 60.339 60.339 63.256 -2.917 RESID 33 (S): H 6.834 6.834 7.946 -1.112 RESID 34 (D): N 119.155 119.155 120.978 -1.823 RESID 34 (D): HA 4.581 4.581 4.689 -0.108 RESID 34 (D): CA 51.606 51.606 54.953 -3.346 RESID 34 (D): CB 37.727 37.727 40.606 -2.879 RESID 34 (D): H 8.717 8.717 8.632 0.085 RESID 35 (C): N 117.269 117.269 114.339 2.930 RESID 35 (C): HA 4.508 4.508 5.135 -0.627 RESID 35 (C): CA 54.961 54.961 55.603 -0.643 RESID 35 (C): CB 27.986 27.986 31.232 -3.246 RESID 35 (C): H 8.009 8.009 7.548 0.461 RESID 36 (R): N 123.980 123.980 121.227 2.753 RESID 36 (R): HA 4.289 4.289 4.642 -0.353 RESID 36 (R): CA 52.728 52.728 54.429 -1.701 RESID 36 (R): CB 26.279 26.279 30.408 -4.129 RESID 36 (R): H 8.666 8.666 8.430 0.236 RESID 37 (I): N 128.014 128.014 127.269 0.745 RESID 37 (I): HA 4.211 4.211 4.292 -0.081 RESID 37 (I): CA 58.579 58.579 61.050 -2.471 RESID 37 (I): CB 36.026 36.026 39.058 -3.032 RESID 37 (I): H 8.084 8.084 8.812 -0.728 RESID 38 (R): N 133.264 133.264 127.728 5.536 RESID 38 (R): HA 3.845 3.845 4.272 -0.427 RESID 38 (R): CA 54.767 54.767 57.551 -2.784 RESID 38 (R): CB 27.829 27.829 30.951 -3.123 RESID 38 (R): H 8.662 8.662 8.786 -0.124 RESID 39 (N): N 117.723 117.723 120.163 -2.440 RESID 39 (N): HA 4.182 4.182 4.343 -0.161 RESID 39 (N): CA 51.702 51.702 54.646 -2.944 RESID 39 (N): CB 34.846 34.846 37.491 -2.645 RESID 39 (N): H 8.992 8.992 8.764 0.228 RESID 40 (G): N 108.314 108.314 108.608 -0.294 RESID 40 (G): CA 44.283 44.283 46.703 -2.420 RESID 40 (G): H 7.949 7.949 8.425 -0.476 RESID 41 (E): N 124.398 124.398 124.131 0.267 RESID 41 (E): HA 3.812 3.812 4.260 -0.448 RESID 41 (E): CA 56.741 56.741 57.680 -0.939 RESID 41 (E): CB 26.718 26.718 29.717 -2.999 RESID 41 (E): H 9.235 9.235 8.218 1.017 RESID 42 (N): N 113.155 113.155 118.178 -5.023 RESID 42 (N): HA 4.507 4.507 4.778 -0.271 RESID 42 (N): CA 51.901 51.901 54.257 -2.356 RESID 42 (N): CB 36.065 36.065 38.964 -2.899 RESID 42 (N): H 7.523 7.523 7.717 -0.194 RESID 43 (G): N 109.898 109.898 106.699 3.199 RESID 43 (G): CA 42.561 42.561 44.859 -2.298 RESID 43 (G): H 8.131 8.131 7.685 0.446 RESID 44 (I): N 119.116 119.116 122.190 -3.074 RESID 44 (I): HA 3.777 3.777 4.219 -0.442 RESID 44 (I): CA 58.280 58.280 63.001 -4.721 RESID 44 (I): CB 36.145 36.145 38.712 -2.567 RESID 44 (I): H 6.715 6.715 7.216 -0.501 RESID 45 (H): N 124.064 124.064 126.219 -2.155 RESID 45 (H): HA 4.883 4.883 4.829 0.054 RESID 45 (H): CA 49.681 49.681 54.671 -4.990 RESID 45 (H): CB 25.934 25.934 32.230 -6.295 RESID 45 (H): H 8.493 8.493 9.030 -0.537 RESID 46 (F): N 123.886 123.886 123.749 0.137 RESID 46 (F): HA 4.563 4.563 4.524 0.039 RESID 46 (F): CA 57.122 57.122 56.920 0.202 RESID 46 (F): CB 36.299 36.299 39.762 -3.463 RESID 46 (F): H 9.014 9.014 7.892 1.122 RESID 47 (L): N 124.343 124.343 121.788 2.555 RESID 47 (L): HA 4.504 4.504 4.506 -0.002 RESID 47 (L): CA 51.885 51.885 53.822 -1.937 RESID 47 (L): CB 38.896 38.896 45.104 -6.208 RESID 47 (L): H 8.066 8.066 8.656 -0.590 RESID 48 (L): N 122.809 122.809 120.121 2.688 RESID 48 (L): HA 4.825 4.825 4.564 0.261 RESID 48 (L): CA 50.930 50.930 53.355 -2.425 RESID 48 (L): CB 41.655 41.655 45.965 -4.310 RESID 48 (L): H 8.754 8.754 8.089 0.665 RESID 49 (N): N 119.420 119.420 118.692 0.728 RESID 49 (N): HA 4.791 4.791 4.729 0.062 RESID 49 (N): CA 48.595 48.595 53.282 -4.687 RESID 49 (N): CB 36.735 36.735 39.380 -2.645 RESID 49 (N): H 8.757 8.757 8.330 0.427 RESID 50 (R): N 119.367 119.367 120.865 -1.498 RESID 50 (R): HA 4.026 4.026 4.153 -0.127 RESID 50 (R): CA 55.918 55.918 58.504 -2.586 RESID 50 (R): CB 27.194 27.194 29.640 -2.446 RESID 50 (R): H 8.618 8.618 8.718 -0.100 RESID 51 (D): N 116.650 116.650 116.979 -0.329 RESID 51 (D): HA 4.585 4.585 4.733 -0.148 RESID 51 (D): CA 51.280 51.280 52.948 -1.668 RESID 51 (D): CB 38.544 38.544 40.625 -2.081 RESID 51 (D): H 7.577 7.577 7.834 -0.257 RESID 52 (G): N 107.719 107.719 108.711 -0.992 RESID 52 (G): CA 43.341 43.341 45.957 -2.616 RESID 52 (G): H 8.171 8.171 8.019 0.152 RESID 53 (K): N 119.174 119.174 119.187 -0.013 RESID 53 (K): HA 4.419 4.419 4.138 0.281 RESID 53 (K): CA 51.788 51.788 56.641 -4.853 RESID 53 (K): CB 30.976 30.976 30.612 0.364 RESID 53 (K): H 7.750 7.750 8.524 -0.774 RESID 54 (R): N 121.126 121.126 118.890 2.236 RESID 54 (R): HA 4.169 4.169 4.737 -0.568 RESID 54 (R): CA 54.949 54.949 55.165 -0.216 RESID 54 (R): CB 28.054 28.054 32.986 -4.932 RESID 54 (R): H 8.570 8.570 8.017 0.553 RESID 55 (R): N 121.856 121.856 118.442 3.414 RESID 55 (R): HA 4.041 4.041 4.468 -0.427 RESID 55 (R): CA 53.172 53.172 55.422 -2.250 RESID 55 (R): CB 29.692 29.692 31.279 -1.587 RESID 55 (R): H 8.352 8.352 8.568 -0.216 RESID 56 (G): N 108.554 108.554 108.926 -0.372 RESID 56 (G): CA 43.461 43.461 45.407 -1.946 RESID 56 (G): H 8.683 8.683 8.898 -0.215 RESID 57 (D): N 117.136 117.136 117.623 -0.487 RESID 57 (D): HA 5.757 5.757 5.513 0.244 RESID 57 (D): CA 49.244 49.244 52.548 -3.304 RESID 57 (D): CB 41.265 41.265 44.226 -2.961 RESID 57 (D): H 8.018 8.018 7.778 0.240 RESID 58 (A): N 122.425 122.425 123.243 -0.818 RESID 58 (A): HA 5.105 5.105 4.986 0.119 RESID 58 (A): CA 48.358 48.358 51.719 -3.361 RESID 58 (A): CB 19.444 19.444 23.048 -3.604 RESID 58 (A): H 9.137 9.137 8.791 0.346 RESID 59 (L): N 121.454 121.454 119.315 2.139 RESID 59 (L): HA 5.247 5.247 5.516 -0.269 RESID 59 (L): CA 50.358 50.358 53.458 -3.100 RESID 59 (L): CB 42.166 42.166 46.840 -4.674 RESID 59 (L): H 8.604 8.604 8.826 -0.222 RESID 60 (I): N 123.974 123.974 120.661 3.313 RESID 60 (I): HA 4.838 4.838 4.677 0.161 RESID 60 (I): CA 57.384 57.384 58.600 -1.216 RESID 60 (I): CB 38.147 38.147 40.295 -2.148 RESID 60 (I): H 9.081 9.081 9.224 -0.143 RESID 61 (E): N 126.177 126.177 126.895 -0.718 RESID 61 (E): HA 4.545 4.545 4.471 0.074 RESID 61 (E): CA 52.464 52.464 56.251 -3.787 RESID 61 (E): CB 29.517 29.517 30.033 -0.516 RESID 61 (E): H 8.832 8.832 8.513 0.319 RESID 62 (M): N 121.191 121.191 126.415 -5.224 RESID 62 (M): HA 5.131 5.131 4.617 0.514 RESID 62 (M): CA 49.938 49.938 54.763 -4.824 RESID 62 (M): CB 30.874 30.874 34.423 -3.549 RESID 62 (M): H 8.854 8.854 8.914 -0.060 RESID 63 (E): N 117.598 117.598 122.356 -4.758 RESID 63 (E): HA 4.071 4.071 4.394 -0.323 RESID 63 (E): CA 57.155 57.155 57.703 -0.548 RESID 63 (E): CB 28.080 28.080 30.868 -2.788 RESID 63 (E): H 8.092 8.092 8.558 -0.466 RESID 64 (S): N 109.627 109.627 112.132 -2.505 RESID 64 (S): HA 4.113 4.113 3.647 0.466 RESID 64 (S): CA 54.607 54.607 56.557 -1.950 RESID 64 (S): CB 65.273 65.273 65.728 -0.455 RESID 64 (S): H 7.710 7.710 7.704 0.006 RESID 65 (E): N 121.394 121.394 123.453 -2.059 RESID 65 (E): HA 3.485 3.485 3.975 -0.490 RESID 65 (E): CA 56.100 56.100 60.104 -4.004 RESID 65 (E): CB 26.282 26.282 29.153 -2.871 RESID 65 (E): H 8.364 8.364 8.086 0.278 RESID 66 (Q): N 118.987 118.987 117.666 1.321 RESID 66 (Q): HA 3.902 3.902 4.059 -0.157 RESID 66 (Q): CA 56.438 56.438 58.815 -2.377 RESID 66 (Q): CB 25.394 25.394 28.110 -2.716 RESID 66 (Q): H 7.979 7.979 8.481 -0.502 RESID 67 (D): N 118.539 118.539 118.075 0.464 RESID 67 (D): HA 4.334 4.334 4.529 -0.195 RESID 67 (D): CA 55.727 55.727 56.940 -1.213 RESID 67 (D): CB 41.607 41.607 41.554 0.053 RESID 67 (D): H 7.325 7.325 7.514 -0.189 RESID 68 (V): N 119.502 119.502 121.212 -1.710 RESID 68 (V): HA 3.175 3.175 3.784 -0.609 RESID 68 (V): CA 64.830 64.830 64.990 -0.160 RESID 68 (V): CB 28.834 28.834 31.881 -3.046 RESID 68 (V): H 7.165 7.165 7.088 0.077 RESID 69 (Q): N 115.899 115.899 117.893 -1.994 RESID 69 (Q): HA 3.734 3.734 4.101 -0.367 RESID 69 (Q): CA 56.404 56.404 58.235 -1.831 RESID 69 (Q): CB 25.212 25.212 28.010 -2.798 RESID 69 (Q): H 7.718 7.718 8.299 -0.581 RESID 70 (K): N 118.403 118.403 119.652 -1.249 RESID 70 (K): HA 3.928 3.928 4.079 -0.151 RESID 70 (K): CA 55.937 55.937 58.611 -2.674 RESID 70 (K): CB 29.946 29.946 31.672 -1.726 RESID 70 (K): H 7.767 7.767 7.876 -0.109 RESID 71 (A): N 124.650 124.650 122.195 2.455 RESID 71 (A): HA 4.027 4.027 4.214 -0.187 RESID 71 (A): CA 52.743 52.743 54.754 -2.011 RESID 71 (A): CB 16.114 16.114 18.199 -2.085 RESID 71 (A): H 8.160 8.160 7.443 0.717 RESID 72 (L): N 116.557 116.557 119.341 -2.784 RESID 72 (L): HA 3.794 3.794 4.033 -0.239 RESID 72 (L): CA 54.664 54.664 57.828 -3.164 RESID 72 (L): CB 38.833 38.833 41.867 -3.034 RESID 72 (L): H 8.055 8.055 8.051 0.004 RESID 73 (E): N 117.807 117.807 117.232 0.575 RESID 73 (E): HA 4.090 4.090 3.725 0.365 RESID 73 (E): CA 55.462 55.462 58.646 -3.184 RESID 73 (E): CB 26.806 26.806 29.066 -2.260 RESID 73 (E): H 7.369 7.369 7.696 -0.327 RESID 74 (K): N 116.715 116.715 115.885 0.830 RESID 74 (K): HA 4.192 4.192 4.287 -0.095 RESID 74 (K): CA 51.741 51.741 55.280 -3.539 RESID 74 (K): CB 28.464 28.464 31.481 -3.017 RESID 74 (K): H 7.805 7.805 7.460 0.345 RESID 75 (H): N 117.177 117.177 116.317 0.860 RESID 75 (H): HA 4.328 4.328 4.608 -0.280 RESID 75 (H): CA 55.811 55.811 56.432 -0.621 RESID 75 (H): CB 29.583 29.583 28.123 1.460 RESID 75 (H): H 7.184 7.184 7.991 -0.807 RESID 76 (R): N 121.753 121.753 116.685 5.068 RESID 76 (R): HA 4.306 4.306 4.501 -0.195 RESID 76 (R): CA 55.719 55.719 56.494 -0.775 RESID 76 (R): CB 33.288 33.288 32.224 1.064 RESID 76 (R): H 9.042 9.042 8.457 0.585 RESID 77 (M): N 117.206 117.206 119.603 -2.397 RESID 77 (M): HA 4.598 4.598 4.593 0.005 RESID 77 (M): CA 52.590 52.590 56.272 -3.682 RESID 77 (M): CB 31.234 31.234 33.084 -1.850 RESID 77 (M): H 7.835 7.835 7.798 0.037 RESID 78 (Y): N 117.960 117.960 116.805 1.155 RESID 78 (Y): HA 4.602 4.602 4.661 -0.059 RESID 78 (Y): CA 56.028 56.028 56.247 -0.219 RESID 78 (Y): CB 37.334 37.334 41.042 -3.708 RESID 78 (Y): H 8.359 8.359 8.193 0.166 RESID 79 (M): N 124.673 124.673 117.641 7.032 RESID 79 (M): HA 4.325 4.325 4.420 -0.095 RESID 79 (M): CA 52.338 52.338 53.779 -1.441 RESID 79 (M): CB 31.907 31.907 35.366 -3.459 RESID 79 (M): H 8.642 8.642 8.562 0.080 RESID 80 (G): N 115.191 115.191 109.712 5.479 RESID 80 (G): CA 44.426 44.426 47.350 -2.924 RESID 80 (G): H 8.709 8.709 8.622 0.087 RESID 81 (Q): N 121.981 121.981 121.175 0.806 RESID 81 (Q): HA 4.147 4.147 4.794 -0.647 RESID 81 (Q): CA 53.557 53.557 55.528 -1.971 RESID 81 (Q): CB 26.736 26.736 29.705 -2.969 RESID 81 (Q): H 8.598 8.598 8.342 0.256 RESID 82 (R): N 118.652 118.652 118.934 -0.282 RESID 82 (R): HA 4.500 4.500 4.770 -0.270 RESID 82 (R): CA 51.593 51.593 54.511 -2.918 RESID 82 (R): CB 29.507 29.507 34.861 -5.354 RESID 82 (R): H 7.660 7.660 8.411 -0.751 RESID 84 (V): N 125.216 125.216 120.947 4.269 RESID 84 (V): HA 4.318 4.318 5.001 -0.683 RESID 84 (V): CA 58.647 58.647 58.990 -0.343 RESID 84 (V): CB 31.015 31.015 36.000 -4.985 RESID 84 (V): H 8.222 8.222 8.051 0.171 RESID 86 (V): N 120.000 120.000 117.682 2.318 RESID 86 (V): HA 4.807 4.807 5.182 -0.375 RESID 86 (V): CA 58.928 58.928 58.958 -0.030 RESID 86 (V): CB 33.201 33.201 35.283 -2.082 RESID 87 (Y): N 120.377 120.377 121.673 -1.296 RESID 87 (Y): HA 4.624 4.624 4.893 -0.269 RESID 87 (Y): CA 53.444 53.444 56.675 -3.231 RESID 87 (Y): CB 40.105 40.105 42.897 -2.792 RESID 87 (Y): H 8.731 8.731 9.088 -0.357 RESID 88 (E): N 122.304 122.304 121.809 0.495 RESID 88 (E): HA 4.350 4.350 4.290 0.060 RESID 88 (E): CA 53.640 53.640 57.118 -3.478 RESID 88 (E): CB 28.430 28.430 30.601 -2.171 RESID 88 (E): H 8.873 8.873 8.734 0.139 RESID 89 (I): N 125.082 125.082 118.165 6.917 RESID 89 (I): HA 4.258 4.258 4.493 -0.235 RESID 89 (I): CA 55.831 55.831 58.341 -2.510 RESID 89 (I): CB 34.985 34.985 40.010 -5.025 RESID 89 (I): H 7.983 7.983 7.989 -0.006 RESID 90 (N): N 126.142 126.142 117.924 8.218 RESID 90 (N): HA 4.591 4.591 4.932 -0.341 RESID 90 (N): CA 50.615 50.615 52.053 -1.438 RESID 90 (N): CB 36.638 36.638 42.263 -5.625 RESID 90 (N): H 8.890 8.890 8.249 0.641 RESID 91 (N): N 121.333 121.333 121.863 -0.530 RESID 91 (N): HA 4.296 4.296 4.395 -0.099 RESID 91 (N): CA 53.950 53.950 56.186 -2.236 RESID 91 (N): CB 36.305 36.305 38.330 -2.025 RESID 91 (N): H 8.867 8.867 9.539 -0.672 RESID 92 (E): N 117.848 117.848 118.506 -0.658 RESID 92 (E): HA 4.092 4.092 4.077 0.015 RESID 92 (E): CA 55.551 55.551 58.637 -3.086 RESID 92 (E): CB 26.767 26.767 29.291 -2.524 RESID 92 (E): H 8.869 8.869 7.984 0.885 RESID 93 (D): N 118.819 118.819 118.235 0.584 RESID 93 (D): HA 4.652 4.652 4.842 -0.190 RESID 93 (D): CA 52.137 52.137 54.071 -1.934 RESID 93 (D): CB 39.522 39.522 41.626 -2.104 RESID 93 (D): H 7.965 7.965 8.203 -0.238 RESID 94 (V): N 120.480 120.480 119.025 1.455 RESID 94 (V): HA 3.274 3.274 3.916 -0.642 RESID 94 (V): CA 64.179 64.179 64.037 0.142 RESID 94 (V): CB 29.477 29.477 33.442 -3.965 RESID 94 (V): H 7.406 7.406 7.334 0.072 RESID 95 (D): N 119.806 119.806 120.831 -1.025 RESID 95 (D): HA 4.155 4.155 4.342 -0.187 RESID 95 (D): CA 55.216 55.216 57.423 -2.207 RESID 95 (D): CB 38.627 38.627 40.364 -1.737 RESID 95 (D): H 8.342 8.342 8.000 0.342 RESID 96 (A): N 119.946 119.946 121.976 -2.030 RESID 96 (A): HA 3.926 3.926 4.094 -0.168 RESID 96 (A): CA 52.140 52.140 54.631 -2.491 RESID 96 (A): CB 15.676 15.676 18.151 -2.475 RESID 96 (A): H 8.162 8.162 8.385 -0.223 RESID 97 (L): N 119.391 119.391 115.406 3.985 RESID 97 (L): HA 3.985 3.985 4.076 -0.091 RESID 97 (L): CA 54.831 54.831 57.400 -2.568 RESID 97 (L): CB 39.438 39.438 40.900 -1.462 RESID 97 (L): H 7.679 7.679 7.895 -0.216 RESID 98 (M): N 118.055 118.055 115.718 2.337 RESID 98 (M): HA 4.128 4.128 4.149 -0.021 RESID 98 (M): CA 54.606 54.606 58.528 -3.922 RESID 98 (M): CB 27.902 27.902 31.961 -4.059 RESID 98 (M): H 8.504 8.504 7.584 0.920 RESID 99 (K): N 119.351 119.351 119.606 -0.255 RESID 99 (K): HA 3.971 3.971 4.067 -0.096 RESID 99 (K): CA 56.301 56.301 58.746 -2.445 RESID 99 (K): CB 29.692 29.692 31.350 -1.658 RESID 99 (K): H 7.986 7.986 7.763 0.223 RESID 100 (S): N 114.964 114.964 115.400 -0.436 RESID 100 (S): HA 4.268 4.268 4.231 0.037 RESID 100 (S): CA 57.764 57.764 60.515 -2.751 RESID 100 (S): CB 60.753 60.753 63.044 -2.291 RESID 100 (S): H 7.711 7.711 7.956 -0.245 RESID 101 (L): N 120.679 120.679 117.596 3.083 RESID 101 (L): HA 4.160 4.160 4.536 -0.376 RESID 101 (L): CA 52.893 52.893 54.492 -1.599 RESID 101 (L): CB 39.541 39.541 43.325 -3.784 RESID 101 (L): H 7.405 7.405 7.826 -0.421 RESID 102 (Q): N 117.646 117.646 120.409 -2.763 RESID 102 (Q): HA 4.195 4.195 4.335 -0.140 RESID 102 (Q): CA 53.360 53.360 55.091 -1.731 RESID 102 (Q): CB 26.480 26.480 26.281 0.199 RESID 102 (Q): H 7.588 7.588 8.217 -0.629 RESID 103 (V): N 120.269 120.269 123.583 -3.314 RESID 103 (V): HA 4.015 4.015 4.099 -0.084 RESID 103 (V): CA 59.755 59.755 62.153 -2.398 RESID 103 (V): CB 30.579 30.579 30.468 0.111 RESID 103 (V): H 7.839 7.839 8.035 -0.196 RESID 104 (K): N 125.201 125.201 127.008 -1.807 RESID 104 (K): HA 4.343 4.343 4.605 -0.262 RESID 104 (K): CA 53.348 53.348 55.472 -2.124 RESID 104 (K): CB 30.634 30.634 33.243 -2.609 RESID 104 (K): H 8.364 8.364 7.763 0.601 RESID 105 (S): N 117.664 117.664 121.065 -3.401 RESID 105 (S): HA 4.401 4.401 4.555 -0.154 RESID 105 (S): CA 55.611 55.611 58.380 -2.769 RESID 105 (S): CB 61.286 61.286 63.688 -2.402 RESID 105 (S): H 8.354 8.354 8.548 -0.194 N HA C CA CB H RESID 3 (K): 1.779 ----- ----- -2.678 -2.435 0.043 RESID 4 (L): 0.772 -0.335 ----- -1.943 -2.829 0.451 RESID 5 (E): 1.366 -0.298 ----- -1.989 -2.369 -0.384 RESID 6 (E): -0.892 -0.216 ----- -2.032 -2.792 -0.107 RESID 7 (E): 1.597 -0.287 ----- -2.482 -1.961 -0.654 RESID 8 (V): 0.908 -0.007 ----- -2.764 -1.587 0.472 RESID 9 (D): 3.114 -0.402 ----- -3.187 -2.154 -0.194 RESID 10 (D): 0.899 -0.351 ----- -2.260 -2.240 -0.280 RESID 11 (V): -1.148 0.013 ----- -2.825 -1.915 -0.317 RESID 12 (F): 1.848 -0.170 ----- -1.825 -1.131 0.274 RESID 13 (L): 0.441 -0.176 ----- -2.164 -1.146 1.149 RESID 14 (I): -3.570 0.014 ----- -3.640 -3.097 -0.408 RESID 15 (R): 0.678 0.056 ----- -2.900 -2.488 0.205 RESID 16 (A): 0.233 0.133 ----- -3.316 -4.970 0.063 RESID 17 (Q): 2.446 0.069 ----- -2.600 -2.931 0.457 RESID 18 (G): 3.366 ----- ----- -2.221 ----- -0.240 RESID 19 (L): -2.555 -0.109 ----- -3.331 -4.062 0.511 RESID 20 (P): ----- -0.107 ----- -1.937 -3.460 ----- RESID 21 (W): 2.446 0.338 ----- -4.185 -3.131 -0.173 RESID 22 (S): -7.378 -0.452 ----- -2.723 -1.228 -0.890 RESID 23 (C): -2.600 0.106 ----- -1.714 -1.433 -0.809 RESID 24 (T): -4.793 0.147 ----- -3.000 -14.028 -0.049 RESID 25 (M): -2.021 -0.045 ----- -1.792 -3.328 0.187 RESID 26 (E): -0.581 -0.198 ----- -2.845 -2.548 -0.044 RESID 27 (D): -1.044 -0.073 ----- -2.797 -1.682 -0.441 RESID 28 (V): 0.939 -0.573 ----- -0.226 -2.668 0.197 RESID 29 (L): -0.652 -0.144 ----- -2.413 -2.586 0.197 RESID 30 (N): -3.795 -0.044 ----- -3.908 -2.414 -0.141 RESID 31 (F): 3.021 0.020 ----- -1.083 -2.041 -0.069 RESID 32 (F): 0.026 0.082 ----- -1.900 -3.641 0.039 RESID 33 (S): -4.601 -0.085 ----- -2.200 -2.917 -1.112 RESID 34 (D): -1.823 -0.108 ----- -3.346 -2.879 0.085 RESID 35 (C): 2.930 -0.627 ----- -0.643 -3.246 0.461 RESID 36 (R): 2.753 -0.353 ----- -1.701 -4.129 0.236 RESID 37 (I): 0.745 -0.081 ----- -2.471 -3.032 -0.728 RESID 38 (R): 5.536 -0.427 ----- -2.784 -3.123 -0.124 RESID 39 (N): -2.440 -0.161 ----- -2.944 -2.645 0.228 RESID 40 (G): -0.294 ----- ----- -2.420 ----- -0.476 RESID 41 (E): 0.267 -0.448 ----- -0.939 -2.999 1.017 RESID 42 (N): -5.023 -0.271 ----- -2.356 -2.899 -0.194 RESID 43 (G): 3.199 ----- ----- -2.298 ----- 0.446 RESID 44 (I): -3.074 -0.442 ----- -4.721 -2.567 -0.501 RESID 45 (H): -2.155 0.054 ----- -4.990 -6.295 -0.537 RESID 46 (F): 0.137 0.039 ----- 0.202 -3.463 1.122 RESID 47 (L): 2.555 -0.002 ----- -1.937 -6.208 -0.590 RESID 48 (L): 2.688 0.261 ----- -2.425 -4.310 0.665 RESID 49 (N): 0.728 0.062 ----- -4.687 -2.645 0.427 RESID 50 (R): -1.498 -0.127 ----- -2.586 -2.446 -0.100 RESID 51 (D): -0.329 -0.148 ----- -1.668 -2.081 -0.257 RESID 52 (G): -0.992 ----- ----- -2.616 ----- 0.152 RESID 53 (K): -0.013 0.281 ----- -4.853 0.364 -0.774 RESID 54 (R): 2.236 -0.568 ----- -0.216 -4.932 0.553 RESID 55 (R): 3.414 -0.427 ----- -2.250 -1.587 -0.216 RESID 56 (G): -0.372 ----- ----- -1.946 ----- -0.215 RESID 57 (D): -0.487 0.244 ----- -3.304 -2.961 0.240 RESID 58 (A): -0.818 0.119 ----- -3.361 -3.604 0.346 RESID 59 (L): 2.139 -0.269 ----- -3.100 -4.674 -0.222 RESID 60 (I): 3.313 0.161 ----- -1.216 -2.148 -0.143 RESID 61 (E): -0.718 0.074 ----- -3.787 -0.516 0.319 RESID 62 (M): -5.224 0.514 ----- -4.824 -3.549 -0.060 RESID 63 (E): -4.758 -0.323 ----- -0.548 -2.788 -0.466 RESID 64 (S): -2.505 0.466 ----- -1.950 -0.455 0.006 RESID 65 (E): -2.059 -0.490 ----- -4.004 -2.871 0.278 RESID 66 (Q): 1.321 -0.157 ----- -2.377 -2.716 -0.502 RESID 67 (D): 0.464 -0.195 ----- -1.213 0.053 -0.189 RESID 68 (V): -1.710 -0.609 ----- -0.160 -3.046 0.077 RESID 69 (Q): -1.994 -0.367 ----- -1.831 -2.798 -0.581 RESID 70 (K): -1.249 -0.151 ----- -2.674 -1.726 -0.109 RESID 71 (A): 2.455 -0.187 ----- -2.011 -2.085 0.717 RESID 72 (L): -2.784 -0.239 ----- -3.164 -3.034 0.004 RESID 73 (E): 0.575 0.365 ----- -3.184 -2.260 -0.327 RESID 74 (K): 0.830 -0.095 ----- -3.539 -3.017 0.345 RESID 75 (H): 0.860 -0.280 ----- -0.621 1.460 -0.807 RESID 76 (R): 5.068 -0.195 ----- -0.775 1.064 0.585 RESID 77 (M): -2.397 0.005 ----- -3.682 -1.850 0.037 RESID 78 (Y): 1.155 -0.059 ----- -0.219 -3.708 0.166 RESID 79 (M): 7.032 -0.095 ----- -1.441 -3.459 0.080 RESID 80 (G): 5.479 ----- ----- -2.924 ----- 0.087 RESID 81 (Q): 0.806 -0.647 ----- -1.971 -2.969 0.256 RESID 82 (R): -0.282 -0.270 ----- -2.918 -5.354 -0.751 RESID 84 (V): 4.269 -0.683 ----- -0.343 -4.985 0.171 RESID 86 (V): 2.318 -0.375 ----- -0.030 -2.082 ----- RESID 87 (Y): -1.296 -0.269 ----- -3.231 -2.792 -0.357 RESID 88 (E): 0.495 0.060 ----- -3.478 -2.171 0.139 RESID 89 (I): 6.917 -0.235 ----- -2.510 -5.025 -0.006 RESID 90 (N): 8.218 -0.341 ----- -1.438 -5.625 0.641 RESID 91 (N): -0.530 -0.099 ----- -2.236 -2.025 -0.672 RESID 92 (E): -0.658 0.015 ----- -3.086 -2.524 0.885 RESID 93 (D): 0.584 -0.190 ----- -1.934 -2.104 -0.238 RESID 94 (V): 1.455 -0.642 ----- 0.142 -3.965 0.072 RESID 95 (D): -1.025 -0.187 ----- -2.207 -1.737 0.342 RESID 96 (A): -2.030 -0.168 ----- -2.491 -2.475 -0.223 RESID 97 (L): 3.985 -0.091 ----- -2.568 -1.462 -0.216 RESID 98 (M): 2.337 -0.021 ----- -3.922 -4.059 0.920 RESID 99 (K): -0.255 -0.096 ----- -2.445 -1.658 0.223 RESID 100 (S): -0.436 0.037 ----- -2.751 -2.291 -0.245 RESID 101 (L): 3.083 -0.376 ----- -1.599 -3.784 -0.421 RESID 102 (Q): -2.763 -0.140 ----- -1.731 0.199 -0.629 RESID 103 (V): -3.314 -0.084 ----- -2.398 0.111 -0.196 RESID 104 (K): -1.807 -0.262 ----- -2.124 -2.609 0.601 RESID 105 (S): -3.401 -0.154 ----- -2.769 -2.402 -0.194 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 101 Average Difference: -0.202 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 95 Average Difference: 0.143 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.621 ppm Count: 102 Average Difference: 2.372 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 3.303 ppm Count: 96 Average Difference: 2.772 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 100 Average Difference: 0.013 +/- 0.454 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 119.946 -1.079 RESID 2 (S): HA 4.707 4.707 4.300 0.407 RESID 2 (S): CA 55.678 55.678 59.399 -3.721 RESID 2 (S): CB 61.009 61.009 63.220 -2.211 RESID 2 (S): H 8.195 8.195 8.321 -0.126 RESID 3 (K): N 123.188 123.188 125.736 -2.548 RESID 3 (K): CA 53.708 53.708 56.544 -2.837 RESID 3 (K): CB 30.374 30.374 33.036 -2.662 RESID 3 (K): H 8.427 8.427 8.382 0.045 RESID 4 (L): N 123.342 123.342 122.121 1.221 RESID 4 (L): HA 4.204 4.204 4.536 -0.332 RESID 4 (L): CA 52.990 52.990 54.544 -1.554 RESID 4 (L): CB 39.667 39.667 42.634 -2.967 RESID 4 (L): H 8.311 8.311 7.974 0.337 RESID 5 (E): N 120.431 120.431 119.675 0.756 RESID 5 (E): HA 4.157 4.157 4.413 -0.256 RESID 5 (E): CA 54.230 54.230 56.522 -2.292 RESID 5 (E): CB 27.847 27.847 30.003 -2.156 RESID 5 (E): H 8.321 8.321 8.542 -0.221 RESID 6 (E): N 120.027 120.027 120.575 -0.548 RESID 6 (E): HA 4.191 4.191 4.379 -0.188 RESID 6 (E): CA 53.842 53.842 56.521 -2.679 RESID 6 (E): CB 27.723 27.723 30.543 -2.820 RESID 6 (E): H 8.177 8.177 8.099 0.078 RESID 7 (E): N 121.663 121.663 121.338 0.325 RESID 7 (E): HA 4.191 4.191 4.488 -0.297 RESID 7 (E): CA 53.679 53.679 56.343 -2.663 RESID 7 (E): CB 27.548 27.548 29.902 -2.354 RESID 7 (E): H 8.228 8.228 8.667 -0.439 RESID 8 (V): N 120.733 120.733 123.993 -3.260 RESID 8 (V): HA 4.086 4.086 4.529 -0.443 RESID 8 (V): CA 59.139 59.139 59.546 -0.407 RESID 8 (V): CB 30.700 30.700 33.456 -2.756 RESID 8 (V): H 8.102 8.102 7.867 0.235 RESID 9 (D): N 124.190 124.190 122.120 2.070 RESID 9 (D): HA 4.557 4.557 4.930 -0.373 RESID 9 (D): CA 51.180 51.180 54.186 -3.006 RESID 9 (D): CB 38.781 38.781 40.084 -1.303 RESID 9 (D): H 8.313 8.313 8.354 -0.041 RESID 10 (D): N 120.966 120.966 122.871 -1.905 RESID 10 (D): HA 4.379 4.379 4.537 -0.158 RESID 10 (D): CA 51.555 51.555 54.004 -2.449 RESID 10 (D): CB 39.138 39.138 41.580 -2.442 RESID 10 (D): H 8.106 8.106 8.330 -0.224 RESID 11 (V): N 119.321 119.321 118.436 0.885 RESID 11 (V): HA 3.919 3.919 3.873 0.046 RESID 11 (V): CA 58.721 58.721 61.574 -2.853 RESID 11 (V): CB 31.300 31.300 34.267 -2.967 RESID 11 (V): H 7.528 7.528 7.412 0.116 RESID 12 (F): N 125.723 125.723 123.861 1.862 RESID 12 (F): HA 4.586 4.586 4.785 -0.199 RESID 12 (F): CA 53.764 53.764 55.433 -1.669 RESID 12 (F): CB 37.698 37.698 38.989 -1.291 RESID 12 (F): H 8.573 8.573 8.284 0.289 RESID 13 (L): N 123.923 123.923 120.398 3.525 RESID 13 (L): HA 5.232 5.232 5.245 -0.013 RESID 13 (L): CA 51.361 51.361 53.767 -2.406 RESID 13 (L): CB 44.651 44.651 46.312 -1.661 RESID 13 (L): H 8.794 8.794 7.540 1.254 RESID 14 (I): N 114.563 114.563 115.423 -0.860 RESID 14 (I): HA 4.891 4.891 4.837 0.054 RESID 14 (I): CA 55.381 55.381 59.147 -3.766 RESID 14 (I): CB 39.318 39.318 42.580 -3.262 RESID 14 (I): H 8.316 8.316 8.288 0.028 RESID 15 (R): N 122.555 122.555 121.634 0.921 RESID 15 (R): HA 5.334 5.334 5.332 0.002 RESID 15 (R): CA 51.293 51.293 54.510 -3.217 RESID 15 (R): CB 31.850 31.850 33.816 -1.966 RESID 15 (R): H 9.231 9.231 9.083 0.148 RESID 16 (A): N 127.755 127.755 130.115 -2.360 RESID 16 (A): HA 5.696 5.696 5.069 0.627 RESID 16 (A): CA 46.775 46.775 51.456 -4.681 RESID 16 (A): CB 18.337 18.337 20.589 -2.252 RESID 16 (A): H 9.005 9.005 8.551 0.454 RESID 17 (Q): N 121.076 121.076 120.272 0.804 RESID 17 (Q): HA 5.135 5.135 5.218 -0.083 RESID 17 (Q): CA 51.832 51.832 54.257 -2.425 RESID 17 (Q): CB 30.738 30.738 33.374 -2.636 RESID 17 (Q): H 9.557 9.557 8.745 0.812 RESID 18 (G): N 110.950 110.950 111.723 -0.773 RESID 18 (G): CA 42.822 42.822 45.199 -2.377 RESID 18 (G): H 8.294 8.294 8.927 -0.633 RESID 19 (L): N 118.809 118.809 122.974 -4.165 RESID 19 (L): HA 4.032 4.032 4.680 -0.648 RESID 19 (L): CA 50.705 50.705 51.672 -0.966 RESID 19 (L): CB 37.568 37.568 43.349 -5.781 RESID 19 (L): H 8.292 8.292 7.760 0.532 RESID 20 (P): HA 4.292 4.292 4.540 -0.248 RESID 20 (P): CA 60.101 60.101 62.154 -2.053 RESID 20 (P): CB 29.199 29.199 32.724 -3.525 RESID 21 (W): N 124.383 124.383 121.897 2.486 RESID 21 (W): HA 4.690 4.690 4.422 0.268 RESID 21 (W): CA 56.237 56.237 60.315 -4.078 RESID 21 (W): CB 25.965 25.965 28.925 -2.960 RESID 21 (W): H 8.527 8.527 8.619 -0.092 RESID 22 (S): N 109.532 109.532 115.350 -5.818 RESID 22 (S): HA 4.099 4.099 4.717 -0.618 RESID 22 (S): CA 54.162 54.162 57.761 -3.599 RESID 22 (S): CB 60.334 60.334 62.359 -2.025 RESID 22 (S): H 7.436 7.436 8.477 -1.041 RESID 23 (C): N 119.744 119.744 121.257 -1.513 RESID 23 (C): HA 4.466 4.466 4.181 0.285 RESID 23 (C): CA 55.975 55.975 59.122 -3.147 RESID 23 (C): CB 25.489 25.489 27.728 -2.239 RESID 23 (C): H 7.221 7.221 7.502 -0.281 RESID 24 (T): N 115.371 115.371 118.697 -3.326 RESID 24 (T): HA 4.697 4.697 4.210 0.487 RESID 24 (T): CA 57.172 57.172 61.020 -3.848 RESID 24 (T): CB 56.222 56.222 70.769 -14.547 RESID 24 (T): H 9.082 9.082 8.124 0.958 RESID 25 (M): N 118.539 118.539 121.712 -3.173 RESID 25 (M): HA 4.161 4.161 4.008 0.153 RESID 25 (M): CA 57.241 57.241 58.627 -1.386 RESID 25 (M): CB 29.452 29.452 32.393 -2.941 RESID 25 (M): H 8.794 8.794 8.684 0.110 RESID 26 (E): N 118.967 118.967 119.049 -0.082 RESID 26 (E): HA 3.802 3.802 3.937 -0.135 RESID 26 (E): CA 57.247 57.247 59.562 -2.315 RESID 26 (E): CB 26.663 26.663 29.047 -2.384 RESID 26 (E): H 8.462 8.462 8.446 0.016 RESID 27 (D): N 118.711 118.711 119.369 -0.658 RESID 27 (D): HA 4.299 4.299 4.401 -0.102 RESID 27 (D): CA 55.071 55.071 57.556 -2.485 RESID 27 (D): CB 38.656 38.656 40.786 -2.131 RESID 27 (D): H 7.812 7.812 7.832 -0.020 RESID 28 (V): N 120.825 120.825 119.681 1.144 RESID 28 (V): HA 3.444 3.444 3.832 -0.388 RESID 28 (V): CA 64.841 64.841 66.076 -1.235 RESID 28 (V): CB 29.052 29.052 31.975 -2.923 RESID 28 (V): H 7.528 7.528 7.503 0.025 RESID 29 (L): N 120.586 120.586 120.698 -0.112 RESID 29 (L): HA 3.778 3.778 4.002 -0.224 RESID 29 (L): CA 55.982 55.982 58.387 -2.405 RESID 29 (L): CB 38.954 38.954 40.966 -2.012 RESID 29 (L): H 8.399 8.399 8.320 0.079 RESID 30 (N): N 114.059 114.059 116.904 -2.845 RESID 30 (N): HA 4.398 4.398 4.460 -0.062 RESID 30 (N): CA 52.480 52.480 56.356 -3.876 RESID 30 (N): CB 36.132 36.132 38.581 -2.450 RESID 30 (N): H 8.156 8.156 8.298 -0.142 RESID 31 (F): N 123.816 123.816 122.798 1.018 RESID 31 (F): HA 4.127 4.127 4.028 0.099 RESID 31 (F): CA 58.819 58.819 60.554 -1.735 RESID 31 (F): CB 37.176 37.176 39.008 -1.832 RESID 31 (F): H 8.033 8.033 7.857 0.176 RESID 32 (F): N 115.681 115.681 114.027 1.654 RESID 32 (F): HA 4.653 4.653 4.357 0.296 RESID 32 (F): CA 54.039 54.039 56.853 -2.814 RESID 32 (F): CB 35.047 35.047 37.281 -2.234 RESID 32 (F): H 7.622 7.622 8.592 -0.970 RESID 33 (S): N 113.797 113.797 116.879 -3.082 RESID 33 (S): HA 4.111 4.111 4.256 -0.145 RESID 33 (S): CA 59.041 59.041 60.837 -1.796 RESID 33 (S): CB 60.339 60.339 63.231 -2.892 RESID 33 (S): H 6.834 6.834 7.536 -0.702 RESID 34 (D): N 119.155 119.155 119.674 -0.519 RESID 34 (D): HA 4.581 4.581 4.826 -0.245 RESID 34 (D): CA 51.606 51.606 53.776 -2.170 RESID 34 (D): CB 37.727 37.727 41.852 -4.125 RESID 34 (D): H 8.717 8.717 8.344 0.373 RESID 35 (C): N 117.269 117.269 116.927 0.342 RESID 35 (C): HA 4.508 4.508 4.859 -0.351 RESID 35 (C): CA 54.961 54.961 56.820 -1.859 RESID 35 (C): CB 27.986 27.986 30.148 -2.162 RESID 35 (C): H 8.009 8.009 8.025 -0.016 RESID 36 (R): N 123.980 123.980 120.695 3.285 RESID 36 (R): HA 4.289 4.289 4.605 -0.316 RESID 36 (R): CA 52.728 52.728 55.132 -2.404 RESID 36 (R): CB 26.279 26.279 31.280 -5.001 RESID 36 (R): H 8.666 8.666 8.458 0.208 RESID 37 (I): N 128.014 128.014 124.431 3.583 RESID 37 (I): HA 4.211 4.211 4.138 0.073 RESID 37 (I): CA 58.579 58.579 60.605 -2.026 RESID 37 (I): CB 36.026 36.026 39.671 -3.645 RESID 37 (I): H 8.084 8.084 8.592 -0.508 RESID 38 (R): N 133.264 133.264 127.939 5.325 RESID 38 (R): HA 3.845 3.845 4.074 -0.229 RESID 38 (R): CA 54.767 54.767 57.603 -2.836 RESID 38 (R): CB 27.829 27.829 30.464 -2.635 RESID 38 (R): H 8.662 8.662 8.093 0.569 RESID 39 (N): N 117.723 117.723 120.689 -2.966 RESID 39 (N): HA 4.182 4.182 4.327 -0.145 RESID 39 (N): CA 51.702 51.702 54.206 -2.504 RESID 39 (N): CB 34.846 34.846 37.372 -2.526 RESID 39 (N): H 8.992 8.992 9.239 -0.247 RESID 40 (G): N 108.314 108.314 107.424 0.890 RESID 40 (G): CA 44.283 44.283 46.794 -2.511 RESID 40 (G): H 7.949 7.949 8.446 -0.497 RESID 41 (E): N 124.398 124.398 119.448 4.950 RESID 41 (E): HA 3.812 3.812 4.442 -0.630 RESID 41 (E): CA 56.741 56.741 56.375 0.366 RESID 41 (E): CB 26.718 26.718 31.521 -4.803 RESID 41 (E): H 9.235 9.235 8.191 1.044 RESID 42 (N): N 113.155 113.155 119.639 -6.484 RESID 42 (N): HA 4.507 4.507 4.722 -0.215 RESID 42 (N): CA 51.901 51.901 53.945 -2.044 RESID 42 (N): CB 36.065 36.065 38.467 -2.402 RESID 42 (N): H 7.523 7.523 7.965 -0.442 RESID 43 (G): N 109.898 109.898 106.476 3.422 RESID 43 (G): CA 42.561 42.561 44.676 -2.115 RESID 43 (G): H 8.131 8.131 7.957 0.174 RESID 44 (I): N 119.116 119.116 123.828 -4.712 RESID 44 (I): HA 3.777 3.777 4.048 -0.271 RESID 44 (I): CA 58.280 58.280 61.777 -3.497 RESID 44 (I): CB 36.145 36.145 36.684 -0.539 RESID 44 (I): H 6.715 6.715 7.730 -1.015 RESID 45 (H): N 124.064 124.064 129.073 -5.009 RESID 45 (H): HA 4.883 4.883 4.639 0.244 RESID 45 (H): CA 49.681 49.681 54.750 -5.069 RESID 45 (H): CB 25.934 25.934 28.509 -2.575 RESID 45 (H): H 8.493 8.493 9.136 -0.643 RESID 46 (F): N 123.886 123.886 123.777 0.109 RESID 46 (F): HA 4.563 4.563 4.704 -0.141 RESID 46 (F): CA 57.122 57.122 57.425 -0.303 RESID 46 (F): CB 36.299 36.299 40.741 -4.442 RESID 46 (F): H 9.014 9.014 8.158 0.856 RESID 47 (L): N 124.343 124.343 123.801 0.542 RESID 47 (L): HA 4.504 4.504 4.650 -0.146 RESID 47 (L): CA 51.885 51.885 53.323 -1.438 RESID 47 (L): CB 38.896 38.896 44.438 -5.542 RESID 47 (L): H 8.066 8.066 8.082 -0.016 RESID 48 (L): N 122.809 122.809 119.396 3.413 RESID 48 (L): HA 4.825 4.825 4.320 0.505 RESID 48 (L): CA 50.930 50.930 53.772 -2.842 RESID 48 (L): CB 41.655 41.655 45.062 -3.407 RESID 48 (L): H 8.754 8.754 7.986 0.768 RESID 49 (N): N 119.420 119.420 117.935 1.485 RESID 49 (N): HA 4.791 4.791 4.805 -0.014 RESID 49 (N): CA 48.595 48.595 52.557 -3.962 RESID 49 (N): CB 36.735 36.735 39.999 -3.264 RESID 49 (N): H 8.757 8.757 8.334 0.423 RESID 50 (R): N 119.367 119.367 118.111 1.256 RESID 50 (R): HA 4.026 4.026 4.212 -0.186 RESID 50 (R): CA 55.918 55.918 58.011 -2.093 RESID 50 (R): CB 27.194 27.194 29.605 -2.412 RESID 50 (R): H 8.618 8.618 8.786 -0.168 RESID 51 (D): N 116.650 116.650 117.610 -0.960 RESID 51 (D): HA 4.585 4.585 4.731 -0.146 RESID 51 (D): CA 51.280 51.280 53.986 -2.707 RESID 51 (D): CB 38.544 38.544 41.670 -3.126 RESID 51 (D): H 7.577 7.577 7.973 -0.396 RESID 52 (G): N 107.719 107.719 110.315 -2.596 RESID 52 (G): CA 43.341 43.341 46.234 -2.893 RESID 52 (G): H 8.171 8.171 8.440 -0.269 RESID 53 (K): N 119.174 119.174 116.421 2.753 RESID 53 (K): HA 4.419 4.419 4.632 -0.213 RESID 53 (K): CA 51.788 51.788 54.694 -2.905 RESID 53 (K): CB 30.976 30.976 32.975 -1.999 RESID 53 (K): H 7.750 7.750 8.827 -1.077 RESID 54 (R): N 121.126 121.126 121.025 0.101 RESID 54 (R): HA 4.169 4.169 4.180 -0.011 RESID 54 (R): CA 54.949 54.949 57.606 -2.658 RESID 54 (R): CB 28.054 28.054 30.760 -2.706 RESID 54 (R): H 8.570 8.570 8.460 0.110 RESID 55 (R): N 121.856 121.856 117.218 4.638 RESID 55 (R): HA 4.041 4.041 4.458 -0.417 RESID 55 (R): CA 53.172 53.172 54.464 -1.292 RESID 55 (R): CB 29.692 29.692 31.402 -1.710 RESID 55 (R): H 8.352 8.352 8.239 0.113 RESID 56 (G): N 108.554 108.554 106.506 2.048 RESID 56 (G): CA 43.461 43.461 44.784 -1.323 RESID 56 (G): H 8.683 8.683 8.621 0.062 RESID 57 (D): N 117.136 117.136 117.198 -0.062 RESID 57 (D): HA 5.757 5.757 5.699 0.058 RESID 57 (D): CA 49.244 49.244 53.104 -3.860 RESID 57 (D): CB 41.265 41.265 44.322 -3.057 RESID 57 (D): H 8.018 8.018 7.693 0.325 RESID 58 (A): N 122.425 122.425 121.946 0.479 RESID 58 (A): HA 5.105 5.105 4.807 0.298 RESID 58 (A): CA 48.358 48.358 51.110 -2.752 RESID 58 (A): CB 19.444 19.444 23.325 -3.881 RESID 58 (A): H 9.137 9.137 8.301 0.836 RESID 59 (L): N 121.454 121.454 120.667 0.787 RESID 59 (L): HA 5.247 5.247 5.113 0.134 RESID 59 (L): CA 50.358 50.358 54.141 -3.783 RESID 59 (L): CB 42.166 42.166 46.221 -4.055 RESID 59 (L): H 8.604 8.604 8.267 0.338 RESID 60 (I): N 123.974 123.974 124.763 -0.789 RESID 60 (I): HA 4.838 4.838 4.415 0.423 RESID 60 (I): CA 57.384 57.384 58.896 -1.512 RESID 60 (I): CB 38.147 38.147 37.500 0.647 RESID 60 (I): H 9.081 9.081 9.200 -0.119 RESID 61 (E): N 126.177 126.177 128.910 -2.733 RESID 61 (E): HA 4.545 4.545 4.395 0.150 RESID 61 (E): CA 52.464 52.464 56.125 -3.661 RESID 61 (E): CB 29.517 29.517 28.977 0.540 RESID 61 (E): H 8.832 8.832 8.563 0.269 RESID 62 (M): N 121.191 121.191 125.183 -3.992 RESID 62 (M): HA 5.131 5.131 4.250 0.881 RESID 62 (M): CA 49.938 49.938 56.180 -6.242 RESID 62 (M): CB 30.874 30.874 33.661 -2.787 RESID 62 (M): H 8.854 8.854 8.091 0.763 RESID 63 (E): N 117.598 117.598 121.485 -3.887 RESID 63 (E): HA 4.071 4.071 4.162 -0.091 RESID 63 (E): CA 57.155 57.155 58.731 -1.576 RESID 63 (E): CB 28.080 28.080 30.540 -2.459 RESID 63 (E): H 8.092 8.092 8.487 -0.395 RESID 64 (S): N 109.627 109.627 111.319 -1.692 RESID 64 (S): HA 4.113 4.113 3.976 0.137 RESID 64 (S): CA 54.607 54.607 56.682 -2.075 RESID 64 (S): CB 65.273 65.273 66.148 -0.875 RESID 64 (S): H 7.710 7.710 7.896 -0.186 RESID 65 (E): N 121.394 121.394 122.965 -1.571 RESID 65 (E): HA 3.485 3.485 4.047 -0.562 RESID 65 (E): CA 56.100 56.100 60.568 -4.468 RESID 65 (E): CB 26.282 26.282 29.824 -3.542 RESID 65 (E): H 8.364 8.364 8.809 -0.445 RESID 66 (Q): N 118.987 118.987 117.602 1.385 RESID 66 (Q): HA 3.902 3.902 3.999 -0.097 RESID 66 (Q): CA 56.438 56.438 59.142 -2.704 RESID 66 (Q): CB 25.394 25.394 28.070 -2.676 RESID 66 (Q): H 7.979 7.979 8.548 -0.569 RESID 67 (D): N 118.539 118.539 118.041 0.498 RESID 67 (D): HA 4.334 4.334 4.556 -0.222 RESID 67 (D): CA 55.727 55.727 57.139 -1.412 RESID 67 (D): CB 41.607 41.607 41.201 0.406 RESID 67 (D): H 7.325 7.325 7.828 -0.503 RESID 68 (V): N 119.502 119.502 120.972 -1.470 RESID 68 (V): HA 3.175 3.175 3.703 -0.528 RESID 68 (V): CA 64.830 64.830 65.939 -1.109 RESID 68 (V): CB 28.834 28.834 31.374 -2.540 RESID 68 (V): H 7.165 7.165 7.222 -0.057 RESID 69 (Q): N 115.899 115.899 119.208 -3.309 RESID 69 (Q): HA 3.734 3.734 3.954 -0.220 RESID 69 (Q): CA 56.404 56.404 59.051 -2.647 RESID 69 (Q): CB 25.212 25.212 27.732 -2.519 RESID 69 (Q): H 7.718 7.718 8.654 -0.936 RESID 70 (K): N 118.403 118.403 118.531 -0.128 RESID 70 (K): HA 3.928 3.928 4.046 -0.118 RESID 70 (K): CA 55.937 55.937 58.913 -2.975 RESID 70 (K): CB 29.946 29.946 31.839 -1.893 RESID 70 (K): H 7.767 7.767 7.679 0.088 RESID 71 (A): N 124.650 124.650 119.181 5.469 RESID 71 (A): HA 4.027 4.027 4.361 -0.334 RESID 71 (A): CA 52.743 52.743 54.376 -1.633 RESID 71 (A): CB 16.114 16.114 18.992 -2.878 RESID 71 (A): H 8.160 8.160 7.283 0.877 RESID 72 (L): N 116.557 116.557 119.970 -3.413 RESID 72 (L): HA 3.794 3.794 4.023 -0.229 RESID 72 (L): CA 54.664 54.664 57.144 -2.480 RESID 72 (L): CB 38.833 38.833 41.461 -2.628 RESID 72 (L): H 8.055 8.055 8.433 -0.378 RESID 73 (E): N 117.807 117.807 119.034 -1.227 RESID 73 (E): HA 4.090 4.090 4.020 0.070 RESID 73 (E): CA 55.462 55.462 59.509 -4.047 RESID 73 (E): CB 26.806 26.806 29.258 -2.452 RESID 73 (E): H 7.369 7.369 8.196 -0.827 RESID 74 (K): N 116.715 116.715 116.777 -0.062 RESID 74 (K): HA 4.192 4.192 4.510 -0.318 RESID 74 (K): CA 51.741 51.741 55.531 -3.790 RESID 74 (K): CB 28.464 28.464 31.736 -3.272 RESID 74 (K): H 7.805 7.805 7.723 0.082 RESID 75 (H): N 117.177 117.177 117.138 0.039 RESID 75 (H): HA 4.328 4.328 4.363 -0.035 RESID 75 (H): CA 55.811 55.811 58.968 -3.157 RESID 75 (H): CB 29.583 29.583 29.500 0.083 RESID 75 (H): H 7.184 7.184 8.164 -0.980 RESID 76 (R): N 121.753 121.753 116.253 5.500 RESID 76 (R): HA 4.306 4.306 4.235 0.071 RESID 76 (R): CA 55.719 55.719 55.301 0.418 RESID 76 (R): CB 33.288 33.288 30.226 3.062 RESID 76 (R): H 9.042 9.042 7.863 1.179 RESID 77 (M): N 117.206 117.206 121.990 -4.784 RESID 77 (M): HA 4.598 4.598 4.588 0.010 RESID 77 (M): CA 52.590 52.590 54.663 -2.073 RESID 77 (M): CB 31.234 31.234 34.121 -2.887 RESID 77 (M): H 7.835 7.835 8.145 -0.310 RESID 78 (Y): N 117.960 117.960 114.168 3.792 RESID 78 (Y): HA 4.602 4.602 4.641 -0.039 RESID 78 (Y): CA 56.028 56.028 55.528 0.500 RESID 78 (Y): CB 37.334 37.334 40.102 -2.768 RESID 78 (Y): H 8.359 8.359 8.133 0.226 RESID 79 (M): N 124.673 124.673 119.332 5.341 RESID 79 (M): HA 4.325 4.325 4.341 -0.016 RESID 79 (M): CA 52.338 52.338 53.769 -1.431 RESID 79 (M): CB 31.907 31.907 34.394 -2.487 RESID 79 (M): H 8.642 8.642 7.762 0.880 RESID 80 (G): N 115.191 115.191 109.094 6.097 RESID 80 (G): CA 44.426 44.426 47.221 -2.795 RESID 80 (G): H 8.709 8.709 8.528 0.181 RESID 81 (Q): N 121.981 121.981 120.980 1.001 RESID 81 (Q): HA 4.147 4.147 4.713 -0.566 RESID 81 (Q): CA 53.557 53.557 55.587 -2.030 RESID 81 (Q): CB 26.736 26.736 30.506 -3.770 RESID 81 (Q): H 8.598 8.598 8.495 0.103 RESID 82 (R): N 118.652 118.652 120.516 -1.864 RESID 82 (R): HA 4.500 4.500 4.753 -0.253 RESID 82 (R): CA 51.593 51.593 55.558 -3.965 RESID 82 (R): CB 29.507 29.507 33.641 -4.134 RESID 82 (R): H 7.660 7.660 7.885 -0.225 RESID 84 (V): N 125.216 125.216 123.282 1.934 RESID 84 (V): HA 4.318 4.318 4.668 -0.350 RESID 84 (V): CA 58.647 58.647 60.613 -1.966 RESID 84 (V): CB 31.015 31.015 34.102 -3.087 RESID 84 (V): H 8.222 8.222 8.441 -0.219 RESID 86 (V): N 120.000 120.000 126.230 -6.230 RESID 86 (V): HA 4.807 4.807 4.416 0.391 RESID 86 (V): CA 58.928 58.928 62.224 -3.296 RESID 86 (V): CB 33.201 33.201 32.490 0.711 RESID 87 (Y): N 120.377 120.377 126.201 -5.824 RESID 87 (Y): HA 4.624 4.624 4.846 -0.222 RESID 87 (Y): CA 53.444 53.444 56.145 -2.701 RESID 87 (Y): CB 40.105 40.105 42.846 -2.741 RESID 87 (Y): H 8.731 8.731 8.763 -0.032 RESID 88 (E): N 122.304 122.304 120.922 1.382 RESID 88 (E): HA 4.350 4.350 4.452 -0.102 RESID 88 (E): CA 53.640 53.640 55.947 -2.307 RESID 88 (E): CB 28.430 28.430 30.911 -2.481 RESID 88 (E): H 8.873 8.873 8.581 0.292 RESID 89 (I): N 125.082 125.082 119.508 5.574 RESID 89 (I): HA 4.258 4.258 4.273 -0.015 RESID 89 (I): CA 55.831 55.831 59.269 -3.438 RESID 89 (I): CB 34.985 34.985 38.699 -3.714 RESID 89 (I): H 7.983 7.983 7.788 0.195 RESID 90 (N): N 126.142 126.142 122.408 3.734 RESID 90 (N): HA 4.591 4.591 4.751 -0.160 RESID 90 (N): CA 50.615 50.615 52.495 -1.880 RESID 90 (N): CB 36.638 36.638 40.793 -4.155 RESID 90 (N): H 8.890 8.890 8.446 0.444 RESID 91 (N): N 121.333 121.333 120.780 0.553 RESID 91 (N): HA 4.296 4.296 4.379 -0.083 RESID 91 (N): CA 53.950 53.950 55.405 -1.455 RESID 91 (N): CB 36.305 36.305 38.229 -1.924 RESID 91 (N): H 8.867 8.867 8.937 -0.070 RESID 92 (E): N 117.848 117.848 119.220 -1.372 RESID 92 (E): HA 4.092 4.092 3.969 0.123 RESID 92 (E): CA 55.551 55.551 59.339 -3.788 RESID 92 (E): CB 26.767 26.767 28.976 -2.209 RESID 92 (E): H 8.869 8.869 8.644 0.225 RESID 93 (D): N 118.819 118.819 118.607 0.212 RESID 93 (D): HA 4.652 4.652 4.566 0.086 RESID 93 (D): CA 52.137 52.137 57.045 -4.909 RESID 93 (D): CB 39.522 39.522 41.163 -1.641 RESID 93 (D): H 7.965 7.965 8.087 -0.122 RESID 94 (V): N 120.480 120.480 119.899 0.581 RESID 94 (V): HA 3.274 3.274 3.731 -0.457 RESID 94 (V): CA 64.179 64.179 66.171 -1.992 RESID 94 (V): CB 29.477 29.477 32.210 -2.733 RESID 94 (V): H 7.406 7.406 7.735 -0.329 RESID 95 (D): N 119.806 119.806 120.937 -1.131 RESID 95 (D): HA 4.155 4.155 4.301 -0.146 RESID 95 (D): CA 55.216 55.216 57.484 -2.268 RESID 95 (D): CB 38.627 38.627 40.525 -1.898 RESID 95 (D): H 8.342 8.342 7.739 0.603 RESID 96 (A): N 119.946 119.946 120.862 -0.916 RESID 96 (A): HA 3.926 3.926 4.271 -0.345 RESID 96 (A): CA 52.140 52.140 53.717 -1.577 RESID 96 (A): CB 15.676 15.676 19.294 -3.618 RESID 96 (A): H 8.162 8.162 8.035 0.127 RESID 97 (L): N 119.391 119.391 120.906 -1.515 RESID 97 (L): HA 3.985 3.985 3.820 0.165 RESID 97 (L): CA 54.831 54.831 57.790 -2.959 RESID 97 (L): CB 39.438 39.438 42.029 -2.591 RESID 97 (L): H 7.679 7.679 7.967 -0.288 RESID 98 (M): N 118.055 118.055 115.991 2.064 RESID 98 (M): HA 4.128 4.128 4.196 -0.068 RESID 98 (M): CA 54.606 54.606 57.904 -3.298 RESID 98 (M): CB 27.902 27.902 31.796 -3.894 RESID 98 (M): H 8.504 8.504 8.240 0.264 RESID 99 (K): N 119.351 119.351 117.021 2.330 RESID 99 (K): HA 3.971 3.971 4.436 -0.465 RESID 99 (K): CA 56.301 56.301 56.512 -0.211 RESID 99 (K): CB 29.692 29.692 32.773 -3.082 RESID 99 (K): H 7.986 7.986 7.589 0.397 RESID 100 (S): N 114.964 114.964 115.174 -0.210 RESID 100 (S): HA 4.268 4.268 4.380 -0.112 RESID 100 (S): CA 57.764 57.764 60.204 -2.440 RESID 100 (S): CB 60.753 60.753 63.542 -2.789 RESID 100 (S): H 7.711 7.711 7.997 -0.286 RESID 101 (L): N 120.679 120.679 119.823 0.856 RESID 101 (L): HA 4.160 4.160 4.684 -0.524 RESID 101 (L): CA 52.893 52.893 54.135 -1.242 RESID 101 (L): CB 39.541 39.541 41.304 -1.763 RESID 101 (L): H 7.405 7.405 7.346 0.059 RESID 102 (Q): N 117.646 117.646 118.497 -0.851 RESID 102 (Q): HA 4.195 4.195 4.499 -0.304 RESID 102 (Q): CA 53.360 53.360 55.819 -2.459 RESID 102 (Q): CB 26.480 26.480 28.850 -2.370 RESID 102 (Q): H 7.588 7.588 8.421 -0.833 RESID 103 (V): N 120.269 120.269 121.797 -1.528 RESID 103 (V): HA 4.015 4.015 4.132 -0.117 RESID 103 (V): CA 59.755 59.755 62.151 -2.396 RESID 103 (V): CB 30.579 30.579 29.330 1.249 RESID 103 (V): H 7.839 7.839 8.016 -0.177 RESID 104 (K): N 125.201 125.201 124.180 1.021 RESID 104 (K): HA 4.343 4.343 4.621 -0.278 RESID 104 (K): CA 53.348 53.348 56.040 -2.692 RESID 104 (K): CB 30.634 30.634 33.568 -2.934 RESID 104 (K): H 8.364 8.364 7.921 0.443 RESID 105 (S): N 117.664 117.664 118.739 -1.075 RESID 105 (S): HA 4.401 4.401 4.783 -0.382 RESID 105 (S): CA 55.611 55.611 57.750 -2.139 RESID 105 (S): CB 61.286 61.286 64.337 -3.051 RESID 105 (S): H 8.354 8.354 8.518 -0.164 N HA C CA CB H RESID 3 (K): -2.548 ----- ----- -2.837 -2.662 0.045 RESID 4 (L): 1.221 -0.332 ----- -1.554 -2.967 0.337 RESID 5 (E): 0.756 -0.256 ----- -2.292 -2.156 -0.221 RESID 6 (E): -0.548 -0.188 ----- -2.679 -2.820 0.078 RESID 7 (E): 0.325 -0.297 ----- -2.663 -2.354 -0.439 RESID 8 (V): -3.260 -0.443 ----- -0.407 -2.756 0.235 RESID 9 (D): 2.070 -0.373 ----- -3.006 -1.303 -0.041 RESID 10 (D): -1.905 -0.158 ----- -2.449 -2.442 -0.224 RESID 11 (V): 0.885 0.046 ----- -2.853 -2.967 0.116 RESID 12 (F): 1.862 -0.199 ----- -1.669 -1.291 0.289 RESID 13 (L): 3.525 -0.013 ----- -2.406 -1.661 1.254 RESID 14 (I): -0.860 0.054 ----- -3.766 -3.262 0.028 RESID 15 (R): 0.921 0.002 ----- -3.217 -1.966 0.148 RESID 16 (A): -2.360 0.627 ----- -4.681 -2.252 0.454 RESID 17 (Q): 0.804 -0.083 ----- -2.425 -2.636 0.812 RESID 18 (G): -0.773 ----- ----- -2.377 ----- -0.633 RESID 19 (L): -4.165 -0.648 ----- -0.966 -5.781 0.532 RESID 20 (P): ----- -0.248 ----- -2.053 -3.525 ----- RESID 21 (W): 2.486 0.268 ----- -4.078 -2.960 -0.092 RESID 22 (S): -5.818 -0.618 ----- -3.599 -2.025 -1.041 RESID 23 (C): -1.513 0.285 ----- -3.147 -2.239 -0.281 RESID 24 (T): -3.326 0.487 ----- -3.848 -14.547 0.958 RESID 25 (M): -3.173 0.153 ----- -1.386 -2.941 0.110 RESID 26 (E): -0.082 -0.135 ----- -2.315 -2.384 0.016 RESID 27 (D): -0.658 -0.102 ----- -2.485 -2.131 -0.020 RESID 28 (V): 1.144 -0.388 ----- -1.235 -2.923 0.025 RESID 29 (L): -0.112 -0.224 ----- -2.405 -2.012 0.079 RESID 30 (N): -2.845 -0.062 ----- -3.876 -2.450 -0.142 RESID 31 (F): 1.018 0.099 ----- -1.735 -1.832 0.176 RESID 32 (F): 1.654 0.296 ----- -2.814 -2.234 -0.970 RESID 33 (S): -3.082 -0.145 ----- -1.796 -2.892 -0.702 RESID 34 (D): -0.519 -0.245 ----- -2.170 -4.125 0.373 RESID 35 (C): 0.342 -0.351 ----- -1.859 -2.162 -0.016 RESID 36 (R): 3.285 -0.316 ----- -2.404 -5.001 0.208 RESID 37 (I): 3.583 0.073 ----- -2.026 -3.645 -0.508 RESID 38 (R): 5.325 -0.229 ----- -2.836 -2.635 0.569 RESID 39 (N): -2.966 -0.145 ----- -2.504 -2.526 -0.247 RESID 40 (G): 0.890 ----- ----- -2.511 ----- -0.497 RESID 41 (E): 4.950 -0.630 ----- 0.366 -4.803 1.044 RESID 42 (N): -6.484 -0.215 ----- -2.044 -2.402 -0.442 RESID 43 (G): 3.422 ----- ----- -2.115 ----- 0.174 RESID 44 (I): -4.712 -0.271 ----- -3.497 -0.539 -1.015 RESID 45 (H): -5.009 0.244 ----- -5.069 -2.575 -0.643 RESID 46 (F): 0.109 -0.141 ----- -0.303 -4.442 0.856 RESID 47 (L): 0.542 -0.146 ----- -1.438 -5.542 -0.016 RESID 48 (L): 3.413 0.505 ----- -2.842 -3.407 0.768 RESID 49 (N): 1.485 -0.014 ----- -3.962 -3.264 0.423 RESID 50 (R): 1.256 -0.186 ----- -2.093 -2.412 -0.168 RESID 51 (D): -0.960 -0.146 ----- -2.707 -3.126 -0.396 RESID 52 (G): -2.596 ----- ----- -2.893 ----- -0.269 RESID 53 (K): 2.753 -0.213 ----- -2.905 -1.999 -1.077 RESID 54 (R): 0.101 -0.011 ----- -2.658 -2.706 0.110 RESID 55 (R): 4.638 -0.417 ----- -1.292 -1.710 0.113 RESID 56 (G): 2.048 ----- ----- -1.323 ----- 0.062 RESID 57 (D): -0.062 0.058 ----- -3.860 -3.057 0.325 RESID 58 (A): 0.479 0.298 ----- -2.752 -3.881 0.836 RESID 59 (L): 0.787 0.134 ----- -3.783 -4.055 0.338 RESID 60 (I): -0.789 0.423 ----- -1.512 0.647 -0.119 RESID 61 (E): -2.733 0.150 ----- -3.661 0.540 0.269 RESID 62 (M): -3.992 0.881 ----- -6.242 -2.787 0.763 RESID 63 (E): -3.887 -0.091 ----- -1.576 -2.459 -0.395 RESID 64 (S): -1.692 0.137 ----- -2.075 -0.875 -0.186 RESID 65 (E): -1.571 -0.562 ----- -4.468 -3.542 -0.445 RESID 66 (Q): 1.385 -0.097 ----- -2.704 -2.676 -0.569 RESID 67 (D): 0.498 -0.222 ----- -1.412 0.406 -0.503 RESID 68 (V): -1.470 -0.528 ----- -1.109 -2.540 -0.057 RESID 69 (Q): -3.309 -0.220 ----- -2.647 -2.519 -0.936 RESID 70 (K): -0.128 -0.118 ----- -2.975 -1.893 0.088 RESID 71 (A): 5.469 -0.334 ----- -1.633 -2.878 0.877 RESID 72 (L): -3.413 -0.229 ----- -2.480 -2.628 -0.378 RESID 73 (E): -1.227 0.070 ----- -4.047 -2.452 -0.827 RESID 74 (K): -0.062 -0.318 ----- -3.790 -3.272 0.082 RESID 75 (H): 0.039 -0.035 ----- -3.157 0.083 -0.980 RESID 76 (R): 5.500 0.071 ----- 0.418 3.062 1.179 RESID 77 (M): -4.784 0.010 ----- -2.073 -2.887 -0.310 RESID 78 (Y): 3.792 -0.039 ----- 0.500 -2.768 0.226 RESID 79 (M): 5.341 -0.016 ----- -1.431 -2.487 0.880 RESID 80 (G): 6.097 ----- ----- -2.795 ----- 0.181 RESID 81 (Q): 1.001 -0.566 ----- -2.030 -3.770 0.103 RESID 82 (R): -1.864 -0.253 ----- -3.965 -4.134 -0.225 RESID 84 (V): 1.934 -0.350 ----- -1.966 -3.087 -0.219 RESID 86 (V): -6.230 0.391 ----- -3.296 0.711 ----- RESID 87 (Y): -5.824 -0.222 ----- -2.701 -2.741 -0.032 RESID 88 (E): 1.382 -0.102 ----- -2.307 -2.481 0.292 RESID 89 (I): 5.574 -0.015 ----- -3.438 -3.714 0.195 RESID 90 (N): 3.734 -0.160 ----- -1.880 -4.155 0.444 RESID 91 (N): 0.553 -0.083 ----- -1.455 -1.924 -0.070 RESID 92 (E): -1.372 0.123 ----- -3.788 -2.209 0.225 RESID 93 (D): 0.212 0.086 ----- -4.909 -1.641 -0.122 RESID 94 (V): 0.581 -0.457 ----- -1.992 -2.733 -0.329 RESID 95 (D): -1.131 -0.146 ----- -2.268 -1.898 0.603 RESID 96 (A): -0.916 -0.345 ----- -1.577 -3.618 0.127 RESID 97 (L): -1.515 0.165 ----- -2.959 -2.591 -0.288 RESID 98 (M): 2.064 -0.068 ----- -3.298 -3.894 0.264 RESID 99 (K): 2.330 -0.465 ----- -0.211 -3.082 0.397 RESID 100 (S): -0.210 -0.112 ----- -2.440 -2.789 -0.286 RESID 101 (L): 0.856 -0.524 ----- -1.242 -1.763 0.059 RESID 102 (Q): -0.851 -0.304 ----- -2.459 -2.370 -0.833 RESID 103 (V): -1.528 -0.117 ----- -2.396 1.249 -0.177 RESID 104 (K): 1.021 -0.278 ----- -2.692 -2.934 0.443 RESID 105 (S): -1.075 -0.382 ----- -2.139 -3.051 -0.164 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 101 Average Difference: 0.055 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 95 Average Difference: 0.103 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.743 ppm Count: 102 Average Difference: 2.495 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 3.195 ppm Count: 96 Average Difference: 2.637 +/- 1.813 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 100 Average Difference: -0.009 +/- 0.500 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 118.867 118.867 116.160 2.707 RESID 2 (S): HA 4.707 4.707 4.388 0.319 RESID 2 (S): CA 55.678 55.678 58.541 -2.863 RESID 2 (S): CB 61.009 61.009 63.755 -2.746 RESID 2 (S): H 8.195 8.195 8.144 0.051 RESID 3 (K): N 123.188 123.188 122.672 0.516 RESID 3 (K): CA 53.708 53.708 56.981 -3.273 RESID 3 (K): CB 30.374 30.374 32.550 -2.176 RESID 3 (K): H 8.427 8.427 8.376 0.051 RESID 4 (L): N 123.342 123.342 122.025 1.317 RESID 4 (L): HA 4.204 4.204 4.553 -0.349 RESID 4 (L): CA 52.990 52.990 55.477 -2.487 RESID 4 (L): CB 39.667 39.667 42.644 -2.977 RESID 4 (L): H 8.311 8.311 7.946 0.365 RESID 5 (E): N 120.431 120.431 121.470 -1.039 RESID 5 (E): HA 4.157 4.157 4.516 -0.359 RESID 5 (E): CA 54.230 54.230 56.334 -2.104 RESID 5 (E): CB 27.847 27.847 29.591 -1.744 RESID 5 (E): H 8.321 8.321 8.561 -0.240 RESID 6 (E): N 120.027 120.027 120.799 -0.772 RESID 6 (E): HA 4.191 4.191 4.615 -0.424 RESID 6 (E): CA 53.842 53.842 55.622 -1.780 RESID 6 (E): CB 27.723 27.723 30.828 -3.105 RESID 6 (E): H 8.177 8.177 8.300 -0.123 RESID 7 (E): N 121.663 121.663 120.755 0.908 RESID 7 (E): HA 4.191 4.191 4.518 -0.327 RESID 7 (E): CA 53.679 53.679 55.974 -2.295 RESID 7 (E): CB 27.548 27.548 29.524 -1.976 RESID 7 (E): H 8.228 8.228 8.591 -0.363 RESID 8 (V): N 120.733 120.733 118.016 2.717 RESID 8 (V): HA 4.086 4.086 4.338 -0.252 RESID 8 (V): CA 59.139 59.139 61.044 -1.905 RESID 8 (V): CB 30.700 30.700 32.467 -1.767 RESID 8 (V): H 8.102 8.102 7.711 0.391 RESID 9 (D): N 124.190 124.190 119.986 4.204 RESID 9 (D): HA 4.557 4.557 4.594 -0.037 RESID 9 (D): CA 51.180 51.180 54.890 -3.710 RESID 9 (D): CB 38.781 38.781 41.680 -2.899 RESID 9 (D): H 8.313 8.313 8.440 -0.127 RESID 10 (D): N 120.966 120.966 120.328 0.638 RESID 10 (D): HA 4.379 4.379 4.576 -0.197 RESID 10 (D): CA 51.555 51.555 54.354 -2.799 RESID 10 (D): CB 39.138 39.138 39.985 -0.847 RESID 10 (D): H 8.106 8.106 8.589 -0.483 RESID 11 (V): N 119.321 119.321 119.712 -0.391 RESID 11 (V): HA 3.919 3.919 3.997 -0.078 RESID 11 (V): CA 58.721 58.721 61.585 -2.864 RESID 11 (V): CB 31.300 31.300 33.482 -2.182 RESID 11 (V): H 7.528 7.528 7.420 0.108 RESID 12 (F): N 125.723 125.723 126.901 -1.178 RESID 12 (F): HA 4.586 4.586 4.684 -0.098 RESID 12 (F): CA 53.764 53.764 55.360 -1.596 RESID 12 (F): CB 37.698 37.698 37.817 -0.119 RESID 12 (F): H 8.573 8.573 8.534 0.039 RESID 13 (L): N 123.923 123.923 120.610 3.313 RESID 13 (L): HA 5.232 5.232 5.367 -0.135 RESID 13 (L): CA 51.361 51.361 53.342 -1.981 RESID 13 (L): CB 44.651 44.651 44.893 -0.242 RESID 13 (L): H 8.794 8.794 7.750 1.044 RESID 14 (I): N 114.563 114.563 115.087 -0.524 RESID 14 (I): HA 4.891 4.891 5.086 -0.195 RESID 14 (I): CA 55.381 55.381 58.806 -3.425 RESID 14 (I): CB 39.318 39.318 42.632 -3.314 RESID 14 (I): H 8.316 8.316 8.195 0.121 RESID 15 (R): N 122.555 122.555 120.604 1.951 RESID 15 (R): HA 5.334 5.334 5.430 -0.096 RESID 15 (R): CA 51.293 51.293 54.226 -2.933 RESID 15 (R): CB 31.850 31.850 35.004 -3.154 RESID 15 (R): H 9.231 9.231 8.450 0.781 RESID 16 (A): N 127.755 127.755 126.705 1.050 RESID 16 (A): HA 5.696 5.696 5.553 0.143 RESID 16 (A): CA 46.775 46.775 50.178 -3.403 RESID 16 (A): CB 18.337 18.337 22.351 -4.014 RESID 16 (A): H 9.005 9.005 9.027 -0.022 RESID 17 (Q): N 121.076 121.076 123.261 -2.185 RESID 17 (Q): HA 5.135 5.135 5.117 0.018 RESID 17 (Q): CA 51.832 51.832 53.751 -1.919 RESID 17 (Q): CB 30.738 30.738 31.844 -1.106 RESID 17 (Q): H 9.557 9.557 8.705 0.852 RESID 18 (G): N 110.950 110.950 106.437 4.513 RESID 18 (G): CA 42.822 42.822 45.214 -2.392 RESID 18 (G): H 8.294 8.294 8.273 0.021 RESID 19 (L): N 118.809 118.809 121.016 -2.207 RESID 19 (L): HA 4.032 4.032 4.371 -0.339 RESID 19 (L): CA 50.705 50.705 53.035 -2.330 RESID 19 (L): CB 37.568 37.568 41.786 -4.218 RESID 19 (L): H 8.292 8.292 7.867 0.425 RESID 20 (P): HA 4.292 4.292 4.334 -0.042 RESID 20 (P): CA 60.101 60.101 62.192 -2.091 RESID 20 (P): CB 29.199 29.199 32.128 -2.929 RESID 21 (W): N 124.383 124.383 119.694 4.689 RESID 21 (W): HA 4.690 4.690 4.468 0.222 RESID 21 (W): CA 56.237 56.237 58.153 -1.916 RESID 21 (W): CB 25.965 25.965 29.028 -3.063 RESID 21 (W): H 8.527 8.527 8.021 0.506 RESID 22 (S): N 109.532 109.532 115.431 -5.899 RESID 22 (S): HA 4.099 4.099 4.577 -0.478 RESID 22 (S): CA 54.162 54.162 57.310 -3.148 RESID 22 (S): CB 60.334 60.334 62.133 -1.799 RESID 22 (S): H 7.436 7.436 7.515 -0.079 RESID 23 (C): N 119.744 119.744 122.739 -2.995 RESID 23 (C): HA 4.466 4.466 4.070 0.396 RESID 23 (C): CA 55.975 55.975 59.011 -3.036 RESID 23 (C): CB 25.489 25.489 28.456 -2.967 RESID 23 (C): H 7.221 7.221 8.091 -0.870 RESID 24 (T): N 115.371 115.371 122.314 -6.943 RESID 24 (T): HA 4.697 4.697 4.330 0.367 RESID 24 (T): CA 57.172 57.172 61.294 -4.122 RESID 24 (T): CB 56.222 56.222 70.371 -14.149 RESID 24 (T): H 9.082 9.082 8.006 1.076 RESID 25 (M): N 118.539 118.539 121.965 -3.426 RESID 25 (M): HA 4.161 4.161 4.134 0.027 RESID 25 (M): CA 57.241 57.241 59.132 -1.891 RESID 25 (M): CB 29.452 29.452 32.230 -2.778 RESID 25 (M): H 8.794 8.794 8.890 -0.096 RESID 26 (E): N 118.967 118.967 119.081 -0.114 RESID 26 (E): HA 3.802 3.802 3.889 -0.087 RESID 26 (E): CA 57.247 57.247 60.126 -2.879 RESID 26 (E): CB 26.663 26.663 29.253 -2.590 RESID 26 (E): H 8.462 8.462 8.811 -0.349 RESID 27 (D): N 118.711 118.711 119.666 -0.955 RESID 27 (D): HA 4.299 4.299 4.317 -0.018 RESID 27 (D): CA 55.071 55.071 57.209 -2.138 RESID 27 (D): CB 38.656 38.656 40.052 -1.396 RESID 27 (D): H 7.812 7.812 7.666 0.146 RESID 28 (V): N 120.825 120.825 119.748 1.077 RESID 28 (V): HA 3.444 3.444 3.701 -0.257 RESID 28 (V): CA 64.841 64.841 64.652 0.189 RESID 28 (V): CB 29.052 29.052 31.523 -2.471 RESID 28 (V): H 7.528 7.528 7.236 0.292 RESID 29 (L): N 120.586 120.586 121.028 -0.442 RESID 29 (L): HA 3.778 3.778 3.882 -0.104 RESID 29 (L): CA 55.982 55.982 58.072 -2.090 RESID 29 (L): CB 38.954 38.954 41.577 -2.623 RESID 29 (L): H 8.399 8.399 8.498 -0.099 RESID 30 (N): N 114.059 114.059 116.500 -2.441 RESID 30 (N): HA 4.398 4.398 4.483 -0.085 RESID 30 (N): CA 52.480 52.480 56.267 -3.788 RESID 30 (N): CB 36.132 36.132 38.565 -2.433 RESID 30 (N): H 8.156 8.156 7.911 0.245 RESID 31 (F): N 123.816 123.816 120.889 2.927 RESID 31 (F): HA 4.127 4.127 4.128 -0.001 RESID 31 (F): CA 58.819 58.819 59.901 -1.081 RESID 31 (F): CB 37.176 37.176 38.959 -1.784 RESID 31 (F): H 8.033 8.033 7.303 0.730 RESID 32 (F): N 115.681 115.681 112.292 3.389 RESID 32 (F): HA 4.653 4.653 4.629 0.024 RESID 32 (F): CA 54.039 54.039 54.767 -0.728 RESID 32 (F): CB 35.047 35.047 38.479 -3.432 RESID 32 (F): H 7.622 7.622 7.674 -0.052 RESID 33 (S): N 113.797 113.797 116.955 -3.158 RESID 33 (S): HA 4.111 4.111 4.196 -0.085 RESID 33 (S): CA 59.041 59.041 60.486 -1.445 RESID 33 (S): CB 60.339 60.339 63.415 -3.076 RESID 33 (S): H 6.834 6.834 7.787 -0.953 RESID 34 (D): N 119.155 119.155 119.244 -0.089 RESID 34 (D): HA 4.581 4.581 4.740 -0.159 RESID 34 (D): CA 51.606 51.606 54.469 -2.863 RESID 34 (D): CB 37.727 37.727 41.003 -3.276 RESID 34 (D): H 8.717 8.717 8.258 0.459 RESID 35 (C): N 117.269 117.269 117.223 0.046 RESID 35 (C): HA 4.508 4.508 4.563 -0.055 RESID 35 (C): CA 54.961 54.961 57.998 -3.037 RESID 35 (C): CB 27.986 27.986 29.791 -1.805 RESID 35 (C): H 8.009 8.009 7.981 0.028 RESID 36 (R): N 123.980 123.980 121.406 2.574 RESID 36 (R): HA 4.289 4.289 4.626 -0.337 RESID 36 (R): CA 52.728 52.728 54.245 -1.517 RESID 36 (R): CB 26.279 26.279 30.816 -4.537 RESID 36 (R): H 8.666 8.666 8.015 0.651 RESID 37 (I): N 128.014 128.014 125.579 2.435 RESID 37 (I): HA 4.211 4.211 4.214 -0.003 RESID 37 (I): CA 58.579 58.579 61.534 -2.955 RESID 37 (I): CB 36.026 36.026 39.288 -3.262 RESID 37 (I): H 8.084 8.084 8.746 -0.662 RESID 38 (R): N 133.264 133.264 128.986 4.278 RESID 38 (R): HA 3.845 3.845 4.118 -0.273 RESID 38 (R): CA 54.767 54.767 57.823 -3.056 RESID 38 (R): CB 27.829 27.829 30.484 -2.655 RESID 38 (R): H 8.662 8.662 8.686 -0.024 RESID 39 (N): N 117.723 117.723 119.695 -1.972 RESID 39 (N): HA 4.182 4.182 4.449 -0.267 RESID 39 (N): CA 51.702 51.702 54.175 -2.473 RESID 39 (N): CB 34.846 34.846 37.343 -2.497 RESID 39 (N): H 8.992 8.992 9.133 -0.141 RESID 40 (G): N 108.314 108.314 107.184 1.130 RESID 40 (G): CA 44.283 44.283 46.814 -2.531 RESID 40 (G): H 7.949 7.949 8.365 -0.416 RESID 41 (E): N 124.398 124.398 119.454 4.944 RESID 41 (E): HA 3.812 3.812 4.475 -0.663 RESID 41 (E): CA 56.741 56.741 56.410 0.331 RESID 41 (E): CB 26.718 26.718 31.299 -4.581 RESID 41 (E): H 9.235 9.235 8.238 0.997 RESID 42 (N): N 113.155 113.155 120.278 -7.123 RESID 42 (N): HA 4.507 4.507 4.647 -0.140 RESID 42 (N): CA 51.901 51.901 55.453 -3.552 RESID 42 (N): CB 36.065 36.065 39.014 -2.949 RESID 42 (N): H 7.523 7.523 8.233 -0.710 RESID 43 (G): N 109.898 109.898 106.093 3.805 RESID 43 (G): CA 42.561 42.561 44.749 -2.188 RESID 43 (G): H 8.131 8.131 7.580 0.551 RESID 44 (I): N 119.116 119.116 122.247 -3.131 RESID 44 (I): HA 3.777 3.777 4.487 -0.710 RESID 44 (I): CA 58.280 58.280 62.550 -4.270 RESID 44 (I): CB 36.145 36.145 38.695 -2.550 RESID 44 (I): H 6.715 6.715 7.417 -0.702 RESID 45 (H): N 124.064 124.064 128.724 -4.660 RESID 45 (H): HA 4.883 4.883 4.920 -0.037 RESID 45 (H): CA 49.681 49.681 55.077 -5.396 RESID 45 (H): CB 25.934 25.934 32.473 -6.539 RESID 45 (H): H 8.493 8.493 9.356 -0.863 RESID 46 (F): N 123.886 123.886 124.388 -0.502 RESID 46 (F): HA 4.563 4.563 5.028 -0.465 RESID 46 (F): CA 57.122 57.122 55.322 1.800 RESID 46 (F): CB 36.299 36.299 40.050 -3.751 RESID 46 (F): H 9.014 9.014 8.138 0.876 RESID 47 (L): N 124.343 124.343 122.437 1.906 RESID 47 (L): HA 4.504 4.504 4.768 -0.264 RESID 47 (L): CA 51.885 51.885 54.512 -2.627 RESID 47 (L): CB 38.896 38.896 44.912 -6.016 RESID 47 (L): H 8.066 8.066 8.563 -0.497 RESID 48 (L): N 122.809 122.809 119.087 3.722 RESID 48 (L): HA 4.825 4.825 4.476 0.349 RESID 48 (L): CA 50.930 50.930 54.380 -3.450 RESID 48 (L): CB 41.655 41.655 46.002 -4.347 RESID 48 (L): H 8.754 8.754 8.112 0.642 RESID 49 (N): N 119.420 119.420 118.261 1.159 RESID 49 (N): HA 4.791 4.791 4.877 -0.086 RESID 49 (N): CA 48.595 48.595 52.545 -3.950 RESID 49 (N): CB 36.735 36.735 39.390 -2.655 RESID 49 (N): H 8.757 8.757 8.538 0.219 RESID 50 (R): N 119.367 119.367 121.017 -1.650 RESID 50 (R): HA 4.026 4.026 4.148 -0.122 RESID 50 (R): CA 55.918 55.918 58.486 -2.567 RESID 50 (R): CB 27.194 27.194 29.570 -2.376 RESID 50 (R): H 8.618 8.618 8.785 -0.167 RESID 51 (D): N 116.650 116.650 117.802 -1.152 RESID 51 (D): HA 4.585 4.585 4.724 -0.139 RESID 51 (D): CA 51.280 51.280 53.635 -2.355 RESID 51 (D): CB 38.544 38.544 41.406 -2.862 RESID 51 (D): H 7.577 7.577 7.586 -0.009 RESID 52 (G): N 107.719 107.719 109.659 -1.940 RESID 52 (G): CA 43.341 43.341 45.448 -2.107 RESID 52 (G): H 8.171 8.171 8.568 -0.397 RESID 53 (K): N 119.174 119.174 121.395 -2.221 RESID 53 (K): HA 4.419 4.419 4.562 -0.143 RESID 53 (K): CA 51.788 51.788 54.682 -2.894 RESID 53 (K): CB 30.976 30.976 31.218 -0.242 RESID 53 (K): H 7.750 7.750 7.715 0.035 RESID 54 (R): N 121.126 121.126 120.151 0.975 RESID 54 (R): HA 4.169 4.169 4.553 -0.384 RESID 54 (R): CA 54.949 54.949 54.591 0.358 RESID 54 (R): CB 28.054 28.054 33.041 -4.987 RESID 54 (R): H 8.570 8.570 7.584 0.986 RESID 55 (R): N 121.856 121.856 120.215 1.641 RESID 55 (R): HA 4.041 4.041 4.308 -0.267 RESID 55 (R): CA 53.172 53.172 56.269 -3.097 RESID 55 (R): CB 29.692 29.692 29.786 -0.094 RESID 55 (R): H 8.352 8.352 8.548 -0.196 RESID 56 (G): N 108.554 108.554 114.250 -5.696 RESID 56 (G): CA 43.461 43.461 45.051 -1.590 RESID 56 (G): H 8.683 8.683 8.825 -0.142 RESID 57 (D): N 117.136 117.136 123.234 -6.098 RESID 57 (D): HA 5.757 5.757 5.670 0.087 RESID 57 (D): CA 49.244 49.244 52.329 -3.085 RESID 57 (D): CB 41.265 41.265 44.291 -3.026 RESID 57 (D): H 8.018 8.018 8.027 -0.009 RESID 58 (A): N 122.425 122.425 119.372 3.053 RESID 58 (A): HA 5.105 5.105 5.047 0.058 RESID 58 (A): CA 48.358 48.358 51.082 -2.724 RESID 58 (A): CB 19.444 19.444 22.800 -3.356 RESID 58 (A): H 9.137 9.137 8.658 0.479 RESID 59 (L): N 121.454 121.454 120.544 0.910 RESID 59 (L): HA 5.247 5.247 5.473 -0.226 RESID 59 (L): CA 50.358 50.358 53.288 -2.930 RESID 59 (L): CB 42.166 42.166 44.984 -2.818 RESID 59 (L): H 8.604 8.604 8.855 -0.251 RESID 60 (I): N 123.974 123.974 120.297 3.677 RESID 60 (I): HA 4.838 4.838 4.800 0.038 RESID 60 (I): CA 57.384 57.384 58.768 -1.384 RESID 60 (I): CB 38.147 38.147 39.482 -1.335 RESID 60 (I): H 9.081 9.081 8.698 0.383 RESID 61 (E): N 126.177 126.177 127.312 -1.135 RESID 61 (E): HA 4.545 4.545 4.438 0.107 RESID 61 (E): CA 52.464 52.464 56.563 -4.099 RESID 61 (E): CB 29.517 29.517 30.057 -0.540 RESID 61 (E): H 8.832 8.832 8.796 0.036 RESID 62 (M): N 121.191 121.191 126.605 -5.414 RESID 62 (M): HA 5.131 5.131 4.496 0.635 RESID 62 (M): CA 49.938 49.938 54.371 -4.433 RESID 62 (M): CB 30.874 30.874 33.891 -3.017 RESID 62 (M): H 8.854 8.854 8.132 0.722 RESID 63 (E): N 117.598 117.598 124.281 -6.683 RESID 63 (E): HA 4.071 4.071 4.231 -0.160 RESID 63 (E): CA 57.155 57.155 58.453 -1.298 RESID 63 (E): CB 28.080 28.080 30.584 -2.504 RESID 63 (E): H 8.092 8.092 8.967 -0.875 RESID 64 (S): N 109.627 109.627 111.133 -1.506 RESID 64 (S): HA 4.113 4.113 3.515 0.598 RESID 64 (S): CA 54.607 54.607 56.441 -1.834 RESID 64 (S): CB 65.273 65.273 66.052 -0.779 RESID 64 (S): H 7.710 7.710 7.322 0.388 RESID 65 (E): N 121.394 121.394 122.863 -1.469 RESID 65 (E): HA 3.485 3.485 3.787 -0.302 RESID 65 (E): CA 56.100 56.100 60.367 -4.267 RESID 65 (E): CB 26.282 26.282 29.460 -3.178 RESID 65 (E): H 8.364 8.364 7.876 0.488 RESID 66 (Q): N 118.987 118.987 116.574 2.413 RESID 66 (Q): HA 3.902 3.902 4.000 -0.098 RESID 66 (Q): CA 56.438 56.438 58.768 -2.330 RESID 66 (Q): CB 25.394 25.394 28.112 -2.718 RESID 66 (Q): H 7.979 7.979 8.345 -0.366 RESID 67 (D): N 118.539 118.539 117.938 0.601 RESID 67 (D): HA 4.334 4.334 4.561 -0.227 RESID 67 (D): CA 55.727 55.727 56.081 -0.354 RESID 67 (D): CB 41.607 41.607 41.478 0.129 RESID 67 (D): H 7.325 7.325 7.677 -0.352 RESID 68 (V): N 119.502 119.502 121.473 -1.971 RESID 68 (V): HA 3.175 3.175 3.413 -0.238 RESID 68 (V): CA 64.830 64.830 66.607 -1.777 RESID 68 (V): CB 28.834 28.834 31.794 -2.960 RESID 68 (V): H 7.165 7.165 7.517 -0.352 RESID 69 (Q): N 115.899 115.899 117.357 -1.458 RESID 69 (Q): HA 3.734 3.734 3.856 -0.122 RESID 69 (Q): CA 56.404 56.404 58.762 -2.358 RESID 69 (Q): CB 25.212 25.212 27.943 -2.731 RESID 69 (Q): H 7.718 7.718 8.105 -0.387 RESID 70 (K): N 118.403 118.403 116.628 1.775 RESID 70 (K): HA 3.928 3.928 4.095 -0.167 RESID 70 (K): CA 55.937 55.937 58.454 -2.517 RESID 70 (K): CB 29.946 29.946 32.026 -2.080 RESID 70 (K): H 7.767 7.767 7.951 -0.184 RESID 71 (A): N 124.650 124.650 121.115 3.535 RESID 71 (A): HA 4.027 4.027 3.850 0.177 RESID 71 (A): CA 52.743 52.743 54.058 -1.315 RESID 71 (A): CB 16.114 16.114 18.105 -1.991 RESID 71 (A): H 8.160 8.160 7.239 0.921 RESID 72 (L): N 116.557 116.557 120.141 -3.584 RESID 72 (L): HA 3.794 3.794 3.872 -0.078 RESID 72 (L): CA 54.664 54.664 58.115 -3.451 RESID 72 (L): CB 38.833 38.833 41.464 -2.631 RESID 72 (L): H 8.055 8.055 8.181 -0.126 RESID 73 (E): N 117.807 117.807 118.559 -0.752 RESID 73 (E): HA 4.090 4.090 4.111 -0.021 RESID 73 (E): CA 55.462 55.462 59.088 -3.626 RESID 73 (E): CB 26.806 26.806 28.953 -2.147 RESID 73 (E): H 7.369 7.369 8.095 -0.726 RESID 74 (K): N 116.715 116.715 117.635 -0.920 RESID 74 (K): HA 4.192 4.192 4.367 -0.175 RESID 74 (K): CA 51.741 51.741 55.957 -4.216 RESID 74 (K): CB 28.464 28.464 31.525 -3.061 RESID 74 (K): H 7.805 7.805 7.969 -0.164 RESID 75 (H): N 117.177 117.177 117.867 -0.690 RESID 75 (H): HA 4.328 4.328 4.326 0.002 RESID 75 (H): CA 55.811 55.811 59.748 -3.937 RESID 75 (H): CB 29.583 29.583 29.175 0.408 RESID 75 (H): H 7.184 7.184 8.203 -1.019 RESID 76 (R): N 121.753 121.753 116.844 4.909 RESID 76 (R): HA 4.306 4.306 4.297 0.009 RESID 76 (R): CA 55.719 55.719 55.483 0.236 RESID 76 (R): CB 33.288 33.288 29.801 3.487 RESID 76 (R): H 9.042 9.042 7.514 1.528 RESID 77 (M): N 117.206 117.206 119.617 -2.411 RESID 77 (M): HA 4.598 4.598 4.590 0.008 RESID 77 (M): CA 52.590 52.590 55.404 -2.814 RESID 77 (M): CB 31.234 31.234 33.588 -2.354 RESID 77 (M): H 7.835 7.835 7.721 0.114 RESID 78 (Y): N 117.960 117.960 119.196 -1.236 RESID 78 (Y): HA 4.602 4.602 4.761 -0.159 RESID 78 (Y): CA 56.028 56.028 57.625 -1.597 RESID 78 (Y): CB 37.334 37.334 40.109 -2.775 RESID 78 (Y): H 8.359 8.359 8.469 -0.110 RESID 79 (M): N 124.673 124.673 128.486 -3.813 RESID 79 (M): HA 4.325 4.325 4.485 -0.160 RESID 79 (M): CA 52.338 52.338 55.417 -3.079 RESID 79 (M): CB 31.907 31.907 30.496 1.411 RESID 79 (M): H 8.642 8.642 8.898 -0.256 RESID 80 (G): N 115.191 115.191 112.650 2.541 RESID 80 (G): CA 44.426 44.426 45.979 -1.553 RESID 80 (G): H 8.709 8.709 8.472 0.237 RESID 81 (Q): N 121.981 121.981 124.096 -2.115 RESID 81 (Q): HA 4.147 4.147 4.511 -0.364 RESID 81 (Q): CA 53.557 53.557 54.856 -1.299 RESID 81 (Q): CB 26.736 26.736 28.012 -1.276 RESID 81 (Q): H 8.598 8.598 8.527 0.071 RESID 82 (R): N 118.652 118.652 120.540 -1.888 RESID 82 (R): HA 4.500 4.500 4.545 -0.045 RESID 82 (R): CA 51.593 51.593 53.830 -2.237 RESID 82 (R): CB 29.507 29.507 31.233 -1.726 RESID 82 (R): H 7.660 7.660 7.803 -0.143 RESID 84 (V): N 125.216 125.216 127.560 -2.344 RESID 84 (V): HA 4.318 4.318 4.027 0.291 RESID 84 (V): CA 58.647 58.647 62.143 -3.496 RESID 84 (V): CB 31.015 31.015 31.976 -0.961 RESID 84 (V): H 8.222 8.222 7.520 0.702 RESID 86 (V): N 120.000 120.000 121.942 -1.942 RESID 86 (V): HA 4.807 4.807 5.321 -0.514 RESID 86 (V): CA 58.928 58.928 59.467 -0.539 RESID 86 (V): CB 33.201 33.201 34.737 -1.536 RESID 87 (Y): N 120.377 120.377 124.800 -4.423 RESID 87 (Y): HA 4.624 4.624 4.753 -0.129 RESID 87 (Y): CA 53.444 53.444 56.581 -3.137 RESID 87 (Y): CB 40.105 40.105 42.689 -2.584 RESID 87 (Y): H 8.731 8.731 8.151 0.580 RESID 88 (E): N 122.304 122.304 120.575 1.729 RESID 88 (E): HA 4.350 4.350 4.521 -0.171 RESID 88 (E): CA 53.640 53.640 56.728 -3.088 RESID 88 (E): CB 28.430 28.430 30.189 -1.760 RESID 88 (E): H 8.873 8.873 8.661 0.212 RESID 89 (I): N 125.082 125.082 120.487 4.595 RESID 89 (I): HA 4.258 4.258 4.252 0.006 RESID 89 (I): CA 55.831 55.831 59.098 -3.267 RESID 89 (I): CB 34.985 34.985 38.805 -3.820 RESID 89 (I): H 7.983 7.983 8.152 -0.169 RESID 90 (N): N 126.142 126.142 122.948 3.194 RESID 90 (N): HA 4.591 4.591 4.794 -0.203 RESID 90 (N): CA 50.615 50.615 53.034 -2.419 RESID 90 (N): CB 36.638 36.638 40.045 -3.407 RESID 90 (N): H 8.890 8.890 8.640 0.250 RESID 91 (N): N 121.333 121.333 119.906 1.427 RESID 91 (N): HA 4.296 4.296 4.402 -0.106 RESID 91 (N): CA 53.950 53.950 56.332 -2.382 RESID 91 (N): CB 36.305 36.305 37.720 -1.415 RESID 91 (N): H 8.867 8.867 8.891 -0.024 RESID 92 (E): N 117.848 117.848 119.065 -1.217 RESID 92 (E): HA 4.092 4.092 4.040 0.052 RESID 92 (E): CA 55.551 55.551 59.262 -3.711 RESID 92 (E): CB 26.767 26.767 29.080 -2.313 RESID 92 (E): H 8.869 8.869 8.747 0.122 RESID 93 (D): N 118.819 118.819 116.235 2.584 RESID 93 (D): HA 4.652 4.652 4.833 -0.181 RESID 93 (D): CA 52.137 52.137 54.185 -2.048 RESID 93 (D): CB 39.522 39.522 41.768 -2.246 RESID 93 (D): H 7.965 7.965 7.718 0.247 RESID 94 (V): N 120.480 120.480 121.607 -1.127 RESID 94 (V): HA 3.274 3.274 3.558 -0.284 RESID 94 (V): CA 64.179 64.179 66.820 -2.641 RESID 94 (V): CB 29.477 29.477 31.890 -2.413 RESID 94 (V): H 7.406 7.406 7.740 -0.334 RESID 95 (D): N 119.806 119.806 119.101 0.705 RESID 95 (D): HA 4.155 4.155 4.278 -0.123 RESID 95 (D): CA 55.216 55.216 57.248 -2.032 RESID 95 (D): CB 38.627 38.627 40.426 -1.799 RESID 95 (D): H 8.342 8.342 7.666 0.676 RESID 96 (A): N 119.946 119.946 120.895 -0.949 RESID 96 (A): HA 3.926 3.926 4.204 -0.278 RESID 96 (A): CA 52.140 52.140 54.226 -2.086 RESID 96 (A): CB 15.676 15.676 18.674 -2.998 RESID 96 (A): H 8.162 8.162 8.029 0.133 RESID 97 (L): N 119.391 119.391 120.437 -1.046 RESID 97 (L): HA 3.985 3.985 3.880 0.105 RESID 97 (L): CA 54.831 54.831 57.714 -2.883 RESID 97 (L): CB 39.438 39.438 41.924 -2.486 RESID 97 (L): H 7.679 7.679 7.970 -0.291 RESID 98 (M): N 118.055 118.055 115.667 2.388 RESID 98 (M): HA 4.128 4.128 4.099 0.029 RESID 98 (M): CA 54.606 54.606 58.087 -3.482 RESID 98 (M): CB 27.902 27.902 32.032 -4.130 RESID 98 (M): H 8.504 8.504 7.804 0.700 RESID 99 (K): N 119.351 119.351 117.264 2.087 RESID 99 (K): HA 3.971 3.971 4.103 -0.132 RESID 99 (K): CA 56.301 56.301 58.441 -2.140 RESID 99 (K): CB 29.692 29.692 31.933 -2.241 RESID 99 (K): H 7.986 7.986 7.558 0.428 RESID 100 (S): N 114.964 114.964 116.818 -1.854 RESID 100 (S): HA 4.268 4.268 4.211 0.057 RESID 100 (S): CA 57.764 57.764 61.147 -3.382 RESID 100 (S): CB 60.753 60.753 63.075 -2.322 RESID 100 (S): H 7.711 7.711 7.753 -0.042 RESID 101 (L): N 120.679 120.679 120.114 0.565 RESID 101 (L): HA 4.160 4.160 4.375 -0.215 RESID 101 (L): CA 52.893 52.893 54.167 -1.274 RESID 101 (L): CB 39.541 39.541 40.871 -1.330 RESID 101 (L): H 7.405 7.405 7.219 0.186 RESID 102 (Q): N 117.646 117.646 120.401 -2.755 RESID 102 (Q): HA 4.195 4.195 4.213 -0.018 RESID 102 (Q): CA 53.360 53.360 56.562 -3.201 RESID 102 (Q): CB 26.480 26.480 27.384 -0.903 RESID 102 (Q): H 7.588 7.588 8.235 -0.647 RESID 103 (V): N 120.269 120.269 122.340 -2.071 RESID 103 (V): HA 4.015 4.015 4.020 -0.005 RESID 103 (V): CA 59.755 59.755 62.375 -2.620 RESID 103 (V): CB 30.579 30.579 30.191 0.388 RESID 103 (V): H 7.839 7.839 7.639 0.200 RESID 104 (K): N 125.201 125.201 122.120 3.081 RESID 104 (K): HA 4.343 4.343 4.528 -0.185 RESID 104 (K): CA 53.348 53.348 55.602 -2.254 RESID 104 (K): CB 30.634 30.634 33.525 -2.891 RESID 104 (K): H 8.364 8.364 7.547 0.817 RESID 105 (S): N 117.664 117.664 120.041 -2.377 RESID 105 (S): HA 4.401 4.401 4.475 -0.074 RESID 105 (S): CA 55.611 55.611 58.862 -3.251 RESID 105 (S): CB 61.286 61.286 63.617 -2.331 RESID 105 (S): H 8.354 8.354 8.566 -0.212 N HA C CA CB H RESID 3 (K): 0.516 ----- ----- -3.273 -2.176 0.051 RESID 4 (L): 1.317 -0.349 ----- -2.487 -2.977 0.365 RESID 5 (E): -1.039 -0.359 ----- -2.104 -1.744 -0.240 RESID 6 (E): -0.772 -0.424 ----- -1.780 -3.105 -0.123 RESID 7 (E): 0.908 -0.327 ----- -2.295 -1.976 -0.363 RESID 8 (V): 2.717 -0.252 ----- -1.905 -1.767 0.391 RESID 9 (D): 4.204 -0.037 ----- -3.710 -2.899 -0.127 RESID 10 (D): 0.638 -0.197 ----- -2.799 -0.847 -0.483 RESID 11 (V): -0.391 -0.078 ----- -2.864 -2.182 0.108 RESID 12 (F): -1.178 -0.098 ----- -1.596 -0.119 0.039 RESID 13 (L): 3.313 -0.135 ----- -1.981 -0.242 1.044 RESID 14 (I): -0.524 -0.195 ----- -3.425 -3.314 0.121 RESID 15 (R): 1.951 -0.096 ----- -2.933 -3.154 0.781 RESID 16 (A): 1.050 0.143 ----- -3.403 -4.014 -0.022 RESID 17 (Q): -2.185 0.018 ----- -1.919 -1.106 0.852 RESID 18 (G): 4.513 ----- ----- -2.392 ----- 0.021 RESID 19 (L): -2.207 -0.339 ----- -2.330 -4.218 0.425 RESID 20 (P): ----- -0.042 ----- -2.091 -2.929 ----- RESID 21 (W): 4.689 0.222 ----- -1.916 -3.063 0.506 RESID 22 (S): -5.899 -0.478 ----- -3.148 -1.799 -0.079 RESID 23 (C): -2.995 0.396 ----- -3.036 -2.967 -0.870 RESID 24 (T): -6.943 0.367 ----- -4.122 -14.149 1.076 RESID 25 (M): -3.426 0.027 ----- -1.891 -2.778 -0.096 RESID 26 (E): -0.114 -0.087 ----- -2.879 -2.590 -0.349 RESID 27 (D): -0.955 -0.018 ----- -2.138 -1.396 0.146 RESID 28 (V): 1.077 -0.257 ----- 0.189 -2.471 0.292 RESID 29 (L): -0.442 -0.104 ----- -2.090 -2.623 -0.099 RESID 30 (N): -2.441 -0.085 ----- -3.788 -2.433 0.245 RESID 31 (F): 2.927 -0.001 ----- -1.081 -1.784 0.730 RESID 32 (F): 3.389 0.024 ----- -0.728 -3.432 -0.052 RESID 33 (S): -3.158 -0.085 ----- -1.445 -3.076 -0.953 RESID 34 (D): -0.089 -0.159 ----- -2.863 -3.276 0.459 RESID 35 (C): 0.046 -0.055 ----- -3.037 -1.805 0.028 RESID 36 (R): 2.574 -0.337 ----- -1.517 -4.537 0.651 RESID 37 (I): 2.435 -0.003 ----- -2.955 -3.262 -0.662 RESID 38 (R): 4.278 -0.273 ----- -3.056 -2.655 -0.024 RESID 39 (N): -1.972 -0.267 ----- -2.473 -2.497 -0.141 RESID 40 (G): 1.130 ----- ----- -2.531 ----- -0.416 RESID 41 (E): 4.944 -0.663 ----- 0.331 -4.581 0.997 RESID 42 (N): -7.123 -0.140 ----- -3.552 -2.949 -0.710 RESID 43 (G): 3.805 ----- ----- -2.188 ----- 0.551 RESID 44 (I): -3.131 -0.710 ----- -4.270 -2.550 -0.702 RESID 45 (H): -4.660 -0.037 ----- -5.396 -6.539 -0.863 RESID 46 (F): -0.502 -0.465 ----- 1.800 -3.751 0.876 RESID 47 (L): 1.906 -0.264 ----- -2.627 -6.016 -0.497 RESID 48 (L): 3.722 0.349 ----- -3.450 -4.347 0.642 RESID 49 (N): 1.159 -0.086 ----- -3.950 -2.655 0.219 RESID 50 (R): -1.650 -0.122 ----- -2.567 -2.376 -0.167 RESID 51 (D): -1.152 -0.139 ----- -2.355 -2.862 -0.009 RESID 52 (G): -1.940 ----- ----- -2.107 ----- -0.397 RESID 53 (K): -2.221 -0.143 ----- -2.894 -0.242 0.035 RESID 54 (R): 0.975 -0.384 ----- 0.358 -4.987 0.986 RESID 55 (R): 1.641 -0.267 ----- -3.097 -0.094 -0.196 RESID 56 (G): -5.696 ----- ----- -1.590 ----- -0.142 RESID 57 (D): -6.098 0.087 ----- -3.085 -3.026 -0.009 RESID 58 (A): 3.053 0.058 ----- -2.724 -3.356 0.479 RESID 59 (L): 0.910 -0.226 ----- -2.930 -2.818 -0.251 RESID 60 (I): 3.677 0.038 ----- -1.384 -1.335 0.383 RESID 61 (E): -1.135 0.107 ----- -4.099 -0.540 0.036 RESID 62 (M): -5.414 0.635 ----- -4.433 -3.017 0.722 RESID 63 (E): -6.683 -0.160 ----- -1.298 -2.504 -0.875 RESID 64 (S): -1.506 0.598 ----- -1.834 -0.779 0.388 RESID 65 (E): -1.469 -0.302 ----- -4.267 -3.178 0.488 RESID 66 (Q): 2.413 -0.098 ----- -2.330 -2.718 -0.366 RESID 67 (D): 0.601 -0.227 ----- -0.354 0.129 -0.352 RESID 68 (V): -1.971 -0.238 ----- -1.777 -2.960 -0.352 RESID 69 (Q): -1.458 -0.122 ----- -2.358 -2.731 -0.387 RESID 70 (K): 1.775 -0.167 ----- -2.517 -2.080 -0.184 RESID 71 (A): 3.535 0.177 ----- -1.315 -1.991 0.921 RESID 72 (L): -3.584 -0.078 ----- -3.451 -2.631 -0.126 RESID 73 (E): -0.752 -0.021 ----- -3.626 -2.147 -0.726 RESID 74 (K): -0.920 -0.175 ----- -4.216 -3.061 -0.164 RESID 75 (H): -0.690 0.002 ----- -3.937 0.408 -1.019 RESID 76 (R): 4.909 0.009 ----- 0.236 3.487 1.528 RESID 77 (M): -2.411 0.008 ----- -2.814 -2.354 0.114 RESID 78 (Y): -1.236 -0.159 ----- -1.597 -2.775 -0.110 RESID 79 (M): -3.813 -0.160 ----- -3.079 1.411 -0.256 RESID 80 (G): 2.541 ----- ----- -1.553 ----- 0.237 RESID 81 (Q): -2.115 -0.364 ----- -1.299 -1.276 0.071 RESID 82 (R): -1.888 -0.045 ----- -2.237 -1.726 -0.143 RESID 84 (V): -2.344 0.291 ----- -3.496 -0.961 0.702 RESID 86 (V): -1.942 -0.514 ----- -0.539 -1.536 ----- RESID 87 (Y): -4.423 -0.129 ----- -3.137 -2.584 0.580 RESID 88 (E): 1.729 -0.171 ----- -3.088 -1.760 0.212 RESID 89 (I): 4.595 0.006 ----- -3.267 -3.820 -0.169 RESID 90 (N): 3.194 -0.203 ----- -2.419 -3.407 0.250 RESID 91 (N): 1.427 -0.106 ----- -2.382 -1.415 -0.024 RESID 92 (E): -1.217 0.052 ----- -3.711 -2.313 0.122 RESID 93 (D): 2.584 -0.181 ----- -2.048 -2.246 0.247 RESID 94 (V): -1.127 -0.284 ----- -2.641 -2.413 -0.334 RESID 95 (D): 0.705 -0.123 ----- -2.032 -1.799 0.676 RESID 96 (A): -0.949 -0.278 ----- -2.086 -2.998 0.133 RESID 97 (L): -1.046 0.105 ----- -2.883 -2.486 -0.291 RESID 98 (M): 2.388 0.029 ----- -3.482 -4.130 0.700 RESID 99 (K): 2.087 -0.132 ----- -2.140 -2.241 0.428 RESID 100 (S): -1.854 0.057 ----- -3.382 -2.322 -0.042 RESID 101 (L): 0.565 -0.215 ----- -1.274 -1.330 0.186 RESID 102 (Q): -2.755 -0.018 ----- -3.201 -0.903 -0.647 RESID 103 (V): -2.071 -0.005 ----- -2.620 0.388 0.200 RESID 104 (K): 3.081 -0.185 ----- -2.254 -2.891 0.817 RESID 105 (S): -2.377 -0.074 ----- -3.251 -2.331 -0.212 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 101 Average Difference: 0.196 +/- 2.884 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 95 Average Difference: 0.101 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.717 ppm Count: 102 Average Difference: 2.469 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 3.087 ppm Count: 96 Average Difference: 2.470 +/- 1.861 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 100 Average Difference: -0.075 +/- 0.502 ppm