For BMRB entry 17952: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.652 0.539 RESID 3 (K): CB 32.966 32.966 32.688 0.278 RESID 4 (L): N 125.667 125.667 124.001 1.666 RESID 4 (L): HA 4.387 4.387 4.220 0.167 RESID 4 (L): CA 54.667 54.667 55.503 -0.836 RESID 4 (L): CB 42.618 42.618 41.693 0.925 RESID 4 (L): H 8.498 8.498 8.509 -0.011 RESID 5 (A): N 126.419 126.419 121.419 5.000 RESID 5 (A): HA 4.371 4.371 4.353 0.018 RESID 5 (A): CB 19.337 19.337 17.946 1.391 RESID 5 (A): H 8.435 8.435 7.896 0.539 RESID 6 (F): N 124.718 124.718 124.290 0.428 RESID 6 (F): H 8.714 8.714 8.056 0.658 RESID 7 (P): HA 4.236 4.236 4.454 -0.218 RESID 7 (P): CA 63.736 63.736 63.761 -0.025 RESID 7 (P): CB 32.402 32.402 31.474 0.928 RESID 8 (R): N 124.351 124.351 118.074 6.277 RESID 8 (R): HA 3.784 3.784 4.283 -0.499 RESID 8 (R): CA 59.972 59.972 57.679 2.293 RESID 8 (R): CB 30.256 30.256 28.886 1.371 RESID 8 (R): H 8.650 8.650 8.798 -0.148 RESID 9 (E): N 117.015 117.015 119.714 -2.699 RESID 9 (E): HA 4.241 4.241 4.229 0.012 RESID 9 (E): CA 58.536 58.536 58.142 0.394 RESID 9 (E): CB 28.286 28.286 29.089 -0.803 RESID 9 (E): H 9.522 9.522 7.770 1.752 RESID 10 (L): N 116.269 116.269 119.376 -3.107 RESID 10 (L): HA 4.682 4.682 4.339 0.343 RESID 10 (L): CA 54.324 54.324 55.104 -0.780 RESID 10 (L): CB 42.305 42.305 41.901 0.404 RESID 10 (L): H 7.285 7.285 7.501 -0.216 RESID 11 (R): N 116.982 116.982 120.106 -3.124 RESID 11 (R): HA 5.045 5.045 4.480 0.565 RESID 11 (R): CA 55.671 55.671 54.051 1.620 RESID 11 (R): CB 32.827 32.827 32.272 0.555 RESID 11 (R): H 7.618 7.618 7.391 0.227 RESID 12 (L): N 119.127 119.127 124.556 -5.429 RESID 12 (L): HA 4.329 4.329 4.252 0.077 RESID 12 (L): CA 54.115 54.115 55.257 -1.141 RESID 12 (L): CB 41.683 41.683 40.668 1.015 RESID 12 (L): H 7.289 7.289 8.413 -1.124 RESID 13 (L): N 123.181 123.181 123.687 -0.506 RESID 13 (L): HA 4.747 4.747 4.790 -0.043 RESID 13 (L): CA 56.190 56.190 54.250 1.940 RESID 13 (L): CB 46.234 46.234 42.767 3.467 RESID 13 (L): H 8.816 8.816 8.040 0.775 RESID 14 (T): N 111.810 111.810 111.518 0.292 RESID 14 (T): HA 5.104 5.104 4.601 0.503 RESID 14 (T): H 8.321 8.321 8.017 0.304 RESID 16 (S): HA 4.282 4.282 4.570 -0.288 RESID 16 (S): CB 62.228 62.228 62.918 -0.690 RESID 17 (Q): N 122.336 122.336 127.021 -4.685 RESID 17 (Q): HA 4.078 4.078 4.167 -0.089 RESID 17 (Q): CA 58.122 58.122 58.823 -0.701 RESID 17 (Q): CB 29.103 29.103 28.301 0.802 RESID 17 (Q): H 7.967 7.967 8.412 -0.445 RESID 18 (F): N 119.658 119.658 119.506 0.152 RESID 18 (F): CA 61.640 61.640 61.383 0.257 RESID 18 (F): CB 38.490 38.490 38.343 0.147 RESID 18 (F): H 7.733 7.733 8.615 -0.882 RESID 19 (T): N 116.141 116.141 115.784 0.357 RESID 19 (T): HA 3.911 3.911 4.023 -0.112 RESID 19 (T): CA 67.058 67.058 66.667 0.391 RESID 19 (T): CB 68.790 68.790 68.522 0.268 RESID 19 (T): H 8.622 8.622 8.123 0.499 RESID 20 (F): N 119.904 119.904 123.094 -3.190 RESID 20 (F): HA 4.149 4.149 4.167 -0.018 RESID 20 (F): CB 39.260 39.260 38.935 0.325 RESID 20 (F): H 7.728 7.728 8.525 -0.797 RESID 21 (V): N 117.896 117.896 118.808 -0.912 RESID 21 (V): HA 3.082 3.082 3.582 -0.500 RESID 21 (V): CA 66.336 66.336 65.264 1.072 RESID 21 (V): CB 31.589 31.589 31.415 0.174 RESID 21 (V): H 6.861 6.861 8.323 -1.462 RESID 22 (F): N 114.352 114.352 118.211 -3.859 RESID 22 (F): HA 4.011 4.011 4.086 -0.075 RESID 22 (F): CB 38.585 38.585 39.192 -0.607 RESID 22 (F): H 7.653 7.653 7.415 0.238 RESID 23 (Q): N 116.245 116.245 117.462 -1.217 RESID 23 (Q): HA 4.033 4.033 4.044 -0.011 RESID 23 (Q): CA 58.415 58.415 57.602 0.813 RESID 23 (Q): CB 28.950 28.950 29.250 -0.300 RESID 23 (Q): H 7.928 7.928 7.685 0.243 RESID 24 (Q): N 114.087 114.087 118.026 -3.939 RESID 24 (Q): HA 4.425 4.425 4.707 -0.282 RESID 24 (Q): CA 54.691 54.691 52.922 1.770 RESID 24 (Q): CB 29.457 29.457 30.381 -0.924 RESID 24 (Q): H 6.731 6.731 7.513 -0.782 RESID 25 (P): HA 5.028 5.028 4.927 0.101 RESID 25 (P): CA 63.179 63.179 61.806 1.373 RESID 25 (P): CB 32.577 32.577 33.100 -0.523 RESID 26 (Q): N 120.107 120.107 123.623 -3.516 RESID 26 (Q): CA 55.279 55.279 54.380 0.899 RESID 26 (Q): CB 30.556 30.556 28.235 2.321 RESID 26 (Q): H 9.622 9.622 8.422 1.200 RESID 27 (R): N 125.712 125.712 127.334 -1.622 RESID 27 (R): HA 5.220 5.220 4.236 0.984 RESID 27 (R): CA 56.125 56.125 55.819 0.306 RESID 27 (R): CB 34.641 34.641 30.174 4.467 RESID 27 (R): H 9.068 9.068 8.450 0.618 RESID 28 (A): N 123.402 123.402 130.901 -7.499 RESID 28 (A): HA 4.514 4.514 4.635 -0.121 RESID 28 (A): CB 21.919 21.919 20.766 1.153 RESID 28 (A): H 8.102 8.102 8.413 -0.311 RESID 29 (G): N 109.532 109.532 109.170 0.362 RESID 29 (G): CA 46.884 46.884 45.184 1.700 RESID 29 (G): H 8.572 8.572 7.813 0.759 RESID 30 (T): N 113.168 113.168 116.626 -3.458 RESID 30 (T): HA 4.953 4.953 4.559 0.394 RESID 30 (T): H 9.199 9.199 8.265 0.934 RESID 31 (P): HA 4.297 4.297 4.219 0.078 RESID 31 (P): CA 65.511 65.511 65.210 0.301 RESID 31 (P): CB 30.983 30.983 31.904 -0.921 RESID 32 (Q): N 110.281 110.281 113.093 -2.812 RESID 32 (Q): HA 4.195 4.195 4.341 -0.146 RESID 32 (Q): CA 58.478 58.478 55.662 2.816 RESID 32 (Q): CB 28.996 28.996 28.945 0.051 RESID 32 (Q): H 7.403 7.403 7.953 -0.550 RESID 33 (I): N 118.254 118.254 120.371 -2.117 RESID 33 (I): CA 60.240 60.240 60.883 -0.643 RESID 33 (I): CB 42.791 42.791 39.950 2.841 RESID 33 (I): H 7.353 7.353 8.033 -0.680 RESID 34 (T): N 122.650 122.650 126.083 -3.433 RESID 34 (T): HA 4.946 4.946 4.638 0.308 RESID 34 (T): CA 61.792 61.792 61.999 -0.207 RESID 34 (T): CB 71.752 71.752 68.886 2.866 RESID 34 (T): H 8.787 8.787 8.798 -0.011 RESID 35 (I): N 123.778 123.778 129.665 -5.887 RESID 35 (I): HA 5.161 5.161 4.314 0.847 RESID 35 (I): CA 61.713 61.713 60.933 0.780 RESID 35 (I): CB 40.043 40.043 37.740 2.303 RESID 35 (I): H 9.109 9.109 8.474 0.635 RESID 36 (L): N 132.558 132.558 128.435 4.123 RESID 36 (L): HA 5.634 5.634 4.883 0.751 RESID 36 (L): CA 53.244 53.244 53.621 -0.377 RESID 36 (L): CB 44.498 44.498 42.746 1.752 RESID 36 (L): H 9.500 9.500 7.930 1.570 RESID 37 (G): N 106.940 106.940 107.876 -0.936 RESID 37 (G): CA 45.258 45.258 44.804 0.454 RESID 37 (G): H 9.058 9.058 7.971 1.087 RESID 38 (R): N 121.378 121.378 126.843 -5.465 RESID 38 (R): HA 4.652 4.652 4.694 -0.042 RESID 38 (R): CA 56.285 56.285 53.392 2.893 RESID 38 (R): CB 35.176 35.176 31.178 3.998 RESID 38 (R): H 8.384 8.384 7.937 0.447 RESID 39 (L): N 129.596 129.596 127.869 1.727 RESID 39 (L): CB 42.472 42.472 39.604 2.868 RESID 39 (L): H 9.030 9.030 8.555 0.475 RESID 40 (N): N 119.921 119.921 123.123 -3.202 RESID 40 (N): CA 51.546 51.546 53.195 -1.649 RESID 40 (N): CB 41.088 41.088 41.012 0.076 RESID 40 (N): H 8.186 8.186 7.873 0.313 RESID 41 (S): N 112.600 112.600 122.188 -9.588 RESID 41 (S): HA 4.484 4.484 4.532 -0.048 RESID 41 (S): CB 62.949 62.949 62.892 0.057 RESID 41 (S): H 8.646 8.646 8.664 -0.018 RESID 42 (L): N 120.612 120.612 128.205 -7.593 RESID 42 (L): HA 4.334 4.334 4.551 -0.217 RESID 42 (L): CA 54.828 54.828 54.615 0.213 RESID 42 (L): CB 43.713 43.713 42.805 0.908 RESID 42 (L): H 8.538 8.538 8.206 0.332 RESID 43 (G): N 105.922 105.922 107.087 -1.165 RESID 43 (G): CA 45.271 45.271 45.080 0.191 RESID 43 (G): H 8.317 8.317 7.796 0.521 RESID 44 (H): N 114.144 114.144 121.184 -7.040 RESID 44 (H): HA 5.065 5.065 4.966 0.099 RESID 44 (H): H 7.145 7.145 8.220 -1.075 RESID 45 (P): HA 5.403 5.403 5.276 0.127 RESID 45 (P): CA 62.561 62.561 62.269 0.292 RESID 45 (P): CB 33.097 33.097 32.550 0.548 RESID 46 (R): N 116.294 116.294 124.728 -8.434 RESID 46 (R): HA 5.156 5.156 4.869 0.287 RESID 46 (R): CA 56.154 56.154 54.437 1.717 RESID 46 (R): CB 37.970 37.970 33.637 4.333 RESID 46 (R): H 8.919 8.919 8.250 0.669 RESID 47 (I): N 117.069 117.069 123.956 -6.887 RESID 47 (I): HA 5.684 5.684 4.686 0.998 RESID 47 (I): CA 58.820 58.820 59.567 -0.747 RESID 47 (I): CB 41.712 41.712 39.328 2.384 RESID 47 (I): H 9.106 9.106 8.829 0.277 RESID 48 (G): N 116.903 116.903 118.610 -1.707 RESID 48 (G): CA 44.529 44.529 44.043 0.486 RESID 48 (G): H 9.276 9.276 8.924 0.352 RESID 49 (L): N 123.729 123.729 126.235 -2.506 RESID 49 (L): HA 5.441 5.441 4.824 0.617 RESID 49 (L): CA 54.362 54.362 55.168 -0.806 RESID 49 (L): CB 45.545 45.545 42.300 3.245 RESID 49 (L): H 8.957 8.957 7.648 1.309 RESID 50 (T): N 120.870 120.870 125.161 -4.291 RESID 50 (T): HA 4.616 4.616 4.707 -0.091 RESID 50 (T): H 9.419 9.419 9.150 0.269 RESID 51 (V): HA 4.356 4.356 4.378 -0.022 RESID 51 (V): CA 60.110 60.110 59.773 0.337 RESID 51 (V): CB 32.291 32.291 34.491 -2.200 RESID 52 (A): N 129.415 129.415 129.103 0.312 RESID 52 (A): CB 19.312 19.312 21.096 -1.784 RESID 52 (A): H 9.046 9.046 8.711 0.335 RESID 53 (K): N 125.023 125.023 120.812 4.211 RESID 53 (K): HA 4.089 4.089 4.079 0.010 RESID 53 (K): CA 58.735 58.735 58.522 0.213 RESID 53 (K): CB 32.096 32.096 32.666 -0.570 RESID 53 (K): H 8.811 8.811 8.824 -0.013 RESID 54 (K): N 114.126 114.126 113.829 0.297 RESID 54 (K): HA 4.041 4.041 4.214 -0.173 RESID 54 (K): CA 57.953 57.953 58.120 -0.167 RESID 54 (K): CB 31.930 31.930 31.994 -0.064 RESID 54 (K): H 8.073 8.073 8.255 -0.182 RESID 55 (N): N 115.234 115.234 117.988 -2.754 RESID 55 (N): HA 4.858 4.858 4.725 0.133 RESID 55 (N): CA 53.777 53.777 55.063 -1.286 RESID 55 (N): CB 39.529 39.529 40.090 -0.561 RESID 55 (N): H 7.434 7.434 7.666 -0.232 RESID 56 (V): N 121.000 121.000 120.399 0.601 RESID 56 (V): HA 4.173 4.173 4.295 -0.122 RESID 56 (V): CA 61.761 61.761 61.619 0.142 RESID 56 (V): CB 33.033 33.033 31.985 1.048 RESID 56 (V): H 7.764 7.764 7.916 -0.152 RESID 57 (R): N 125.781 125.781 126.621 -0.840 RESID 57 (R): HA 4.200 4.200 4.433 -0.233 RESID 57 (R): CA 58.646 58.646 56.538 2.108 RESID 57 (R): CB 31.004 31.004 30.467 0.537 RESID 57 (R): H 8.441 8.441 8.547 -0.106 RESID 58 (R): N 118.159 118.159 119.876 -1.717 RESID 58 (R): HA 4.594 4.594 4.347 0.247 RESID 58 (R): H 8.250 8.250 8.029 0.221 RESID 60 (H): N 116.957 116.957 115.593 1.364 RESID 60 (H): HA 4.435 4.435 4.365 0.070 RESID 60 (H): CA 59.605 59.605 58.266 1.339 RESID 60 (H): CB 29.947 29.947 29.701 0.246 RESID 60 (H): H 7.600 7.600 8.358 -0.758 RESID 61 (E): N 119.542 119.542 118.698 0.844 RESID 61 (E): HA 4.429 4.429 4.226 0.203 RESID 61 (E): CA 57.628 57.628 57.683 -0.055 RESID 61 (E): CB 29.805 29.805 28.549 1.256 RESID 61 (E): H 6.702 6.702 7.824 -1.122 RESID 62 (R): N 120.227 120.227 120.863 -0.636 RESID 62 (R): HA 3.733 3.733 4.011 -0.278 RESID 62 (R): CA 61.531 61.531 59.903 1.628 RESID 62 (R): CB 29.612 29.612 30.159 -0.547 RESID 62 (R): H 7.951 7.951 7.806 0.144 RESID 63 (N): N 116.757 116.757 117.379 -0.622 RESID 63 (N): HA 4.434 4.434 4.518 -0.084 RESID 63 (N): CA 56.208 56.208 55.855 0.353 RESID 63 (N): CB 37.825 37.825 37.872 -0.047 RESID 63 (N): H 8.365 8.365 7.907 0.458 RESID 64 (R): N 123.093 123.093 121.469 1.624 RESID 64 (R): HA 4.056 4.056 4.129 -0.073 RESID 64 (R): CA 60.138 60.138 59.081 1.058 RESID 64 (R): CB 30.832 30.832 29.857 0.976 RESID 64 (R): H 7.770 7.770 7.517 0.253 RESID 65 (I): N 117.911 117.911 119.721 -1.810 RESID 65 (I): HA 3.525 3.525 3.775 -0.250 RESID 65 (I): CA 64.715 64.715 64.093 0.622 RESID 65 (I): CB 37.645 37.645 36.962 0.683 RESID 65 (I): H 8.121 8.121 8.293 -0.172 RESID 66 (K): N 122.635 122.635 119.988 2.647 RESID 66 (K): HA 3.771 3.771 4.170 -0.399 RESID 66 (K): CA 60.935 60.935 59.194 1.741 RESID 66 (K): CB 32.424 32.424 32.225 0.199 RESID 66 (K): H 8.337 8.337 7.789 0.548 RESID 67 (R): N 119.137 119.137 120.844 -1.707 RESID 67 (R): HA 4.008 4.008 4.027 -0.019 RESID 67 (R): CA 59.989 59.989 59.513 0.476 RESID 67 (R): CB 30.035 30.035 30.211 -0.176 RESID 67 (R): H 8.257 8.257 8.092 0.165 RESID 68 (L): N 119.084 119.084 119.433 -0.349 RESID 68 (L): HA 4.108 4.108 4.094 0.014 RESID 68 (L): CA 58.022 58.022 58.426 -0.404 RESID 68 (L): CB 41.602 41.602 41.170 0.432 RESID 68 (L): H 8.427 8.427 8.459 -0.032 RESID 69 (T): N 118.019 118.019 112.541 5.478 RESID 69 (T): CA 67.701 67.701 66.274 1.427 RESID 69 (T): H 8.433 8.433 8.232 0.201 RESID 70 (R): N 122.713 122.713 121.883 0.830 RESID 70 (R): CA 61.410 61.410 59.271 2.139 RESID 70 (R): CB 30.050 30.050 30.331 -0.281 RESID 70 (R): H 8.346 8.346 7.794 0.552 RESID 71 (E): N 118.890 118.890 117.684 1.206 RESID 71 (E): HA 4.266 4.266 4.147 0.119 RESID 71 (E): CA 59.481 59.481 59.013 0.468 RESID 71 (E): CB 29.316 29.316 29.408 -0.092 RESID 71 (E): H 8.334 8.334 8.458 -0.124 RESID 72 (S): N 114.922 114.922 115.364 -0.442 RESID 72 (S): HA 4.243 4.243 4.218 0.025 RESID 72 (S): CA 61.292 61.292 61.873 -0.582 RESID 72 (S): CB 63.065 63.065 63.363 -0.298 RESID 72 (S): H 8.205 8.205 7.466 0.739 RESID 73 (F): N 122.665 122.665 120.052 2.613 RESID 73 (F): HA 3.109 3.109 4.275 -1.166 RESID 73 (F): CB 39.535 39.535 38.788 0.748 RESID 73 (F): H 7.788 7.788 8.290 -0.502 RESID 74 (R): N 119.417 119.417 117.985 1.432 RESID 74 (R): HA 3.897 3.897 4.269 -0.372 RESID 74 (R): CA 59.201 59.201 57.880 1.321 RESID 74 (R): CB 29.981 29.981 30.032 -0.051 RESID 74 (R): H 8.580 8.580 7.656 0.924 RESID 75 (L): N 117.144 117.144 118.545 -1.401 RESID 75 (L): HA 4.096 4.096 4.421 -0.325 RESID 75 (L): CA 57.217 57.217 55.215 2.002 RESID 75 (L): CB 42.788 42.788 43.236 -0.449 RESID 75 (L): H 7.903 7.903 7.458 0.445 RESID 76 (R): N 113.888 113.888 119.123 -5.235 RESID 76 (R): HA 4.423 4.423 4.533 -0.110 RESID 76 (R): CA 54.487 54.487 54.069 0.418 RESID 76 (R): CB 31.867 31.867 29.072 2.795 RESID 76 (R): H 6.736 6.736 7.849 -1.113 RESID 77 (Q): N 120.009 120.009 117.998 2.011 RESID 77 (Q): CA 60.256 60.256 57.570 2.686 RESID 77 (Q): CB 28.588 28.588 28.103 0.485 RESID 77 (Q): H 7.273 7.273 7.509 -0.236 RESID 78 (H): N 114.954 114.954 114.927 0.027 RESID 78 (H): HA 4.445 4.445 4.434 0.011 RESID 78 (H): CA 57.800 57.800 57.709 0.091 RESID 78 (H): CB 29.402 29.402 29.946 -0.544 RESID 78 (H): H 8.389 8.389 8.133 0.256 RESID 79 (E): N 118.231 118.231 117.200 1.031 RESID 79 (E): HA 4.407 4.407 4.373 0.034 RESID 79 (E): CA 55.392 55.392 57.174 -1.782 RESID 79 (E): CB 31.296 31.296 30.489 0.807 RESID 79 (E): H 7.717 7.717 7.890 -0.173 RESID 80 (L): N 119.751 119.751 118.467 1.284 RESID 80 (L): HA 4.554 4.554 4.517 0.037 RESID 80 (L): H 6.859 6.859 7.417 -0.558 RESID 81 (P): HA 4.571 4.571 4.651 -0.080 RESID 81 (P): CA 61.725 61.725 61.514 0.211 RESID 81 (P): CB 32.332 32.332 32.614 -0.282 RESID 82 (A): N 122.525 122.525 123.968 -1.443 RESID 82 (A): HA 3.758 3.758 4.514 -0.756 RESID 82 (A): CB 15.908 15.908 17.674 -1.766 RESID 82 (A): H 8.425 8.425 8.580 -0.155 RESID 83 (M): N 122.963 122.963 118.926 4.037 RESID 83 (M): HA 4.387 4.387 5.220 -0.833 RESID 83 (M): CA 54.002 54.002 54.079 -0.077 RESID 83 (M): CB 35.655 35.655 37.516 -1.861 RESID 83 (M): H 7.851 7.851 7.951 -0.100 RESID 84 (D): N 121.733 121.733 120.289 1.444 RESID 84 (D): HA 4.752 4.752 4.809 -0.057 RESID 84 (D): CA 53.638 53.638 53.757 -0.119 RESID 84 (D): CB 41.990 41.990 42.350 -0.360 RESID 84 (D): H 8.393 8.393 8.455 -0.062 RESID 85 (F): N 121.368 121.368 124.844 -3.476 RESID 85 (F): HA 5.956 5.956 4.854 1.102 RESID 85 (F): CB 42.080 42.080 40.327 1.753 RESID 85 (F): H 8.849 8.849 8.400 0.449 RESID 86 (V): N 120.431 120.431 125.688 -5.257 RESID 86 (V): HA 4.616 4.616 4.199 0.417 RESID 86 (V): CA 60.874 60.874 62.379 -1.505 RESID 86 (V): CB 34.882 34.882 32.025 2.857 RESID 86 (V): H 9.407 9.407 8.697 0.710 RESID 87 (V): N 127.860 127.860 129.408 -1.548 RESID 87 (V): HA 4.617 4.617 4.325 0.292 RESID 87 (V): CA 61.420 61.420 62.253 -0.833 RESID 87 (V): CB 32.122 32.122 33.030 -0.908 RESID 87 (V): H 8.843 8.843 8.113 0.730 RESID 88 (V): N 128.150 128.150 127.887 0.263 RESID 88 (V): HA 4.655 4.655 4.889 -0.234 RESID 88 (V): CA 61.265 61.265 60.025 1.240 RESID 88 (V): CB 33.439 33.439 32.365 1.074 RESID 88 (V): H 9.538 9.538 9.075 0.463 RESID 89 (A): N 128.337 128.337 132.804 -4.467 RESID 89 (A): HA 4.604 4.604 4.326 0.278 RESID 89 (A): CB 20.871 20.871 19.205 1.666 RESID 89 (A): H 8.170 8.170 8.322 -0.151 RESID 90 (K): N 123.110 123.110 124.425 -1.315 RESID 90 (K): HA 4.477 4.477 4.399 0.078 RESID 90 (K): CA 55.110 55.110 54.993 0.117 RESID 90 (K): CB 33.455 33.455 33.492 -0.037 RESID 90 (K): H 8.231 8.231 7.892 0.339 RESID 91 (K): N 119.291 119.291 121.151 -1.860 RESID 91 (K): HA 4.048 4.048 4.319 -0.271 RESID 91 (K): CA 59.171 59.171 57.117 2.054 RESID 91 (K): CB 32.219 32.219 30.777 1.442 RESID 91 (K): H 8.162 8.162 8.663 -0.501 RESID 92 (G): N 112.991 112.991 113.324 -0.333 RESID 92 (G): CA 45.136 45.136 45.428 -0.292 RESID 92 (G): H 8.783 8.783 8.248 0.535 RESID 93 (V): N 122.937 122.937 123.195 -0.258 RESID 93 (V): HA 3.730 3.730 4.264 -0.534 RESID 93 (V): CA 64.911 64.911 64.387 0.524 RESID 93 (V): CB 29.998 29.998 32.121 -2.123 RESID 93 (V): H 8.363 8.363 7.446 0.917 RESID 94 (A): N 119.882 119.882 118.625 1.257 RESID 94 (A): HA 4.096 4.096 4.299 -0.203 RESID 94 (A): CB 18.669 18.669 18.392 0.277 RESID 94 (A): H 7.960 7.960 8.214 -0.254 RESID 95 (D): N 114.705 114.705 118.771 -4.066 RESID 95 (D): HA 4.492 4.492 4.662 -0.170 RESID 95 (D): CA 54.861 54.861 54.305 0.556 RESID 95 (D): CB 40.883 40.883 41.589 -0.706 RESID 95 (D): H 7.360 7.360 7.755 -0.395 RESID 96 (L): N 120.424 120.424 120.515 -0.091 RESID 96 (L): HA 4.458 4.458 4.416 0.042 RESID 96 (L): CA 54.357 54.357 54.458 -0.101 RESID 96 (L): CB 42.433 42.433 42.707 -0.274 RESID 96 (L): H 7.389 7.389 7.441 -0.052 RESID 97 (D): N 123.018 123.018 120.032 2.986 RESID 97 (D): HA 4.530 4.530 4.658 -0.128 RESID 97 (D): CA 52.835 52.835 53.116 -0.281 RESID 97 (D): CB 40.502 40.502 43.281 -2.779 RESID 97 (D): H 8.473 8.473 8.194 0.279 RESID 98 (N): N 117.692 117.692 120.868 -3.176 RESID 98 (N): HA 4.136 4.136 4.424 -0.288 RESID 98 (N): CA 56.865 56.865 55.772 1.093 RESID 98 (N): CB 36.940 36.940 38.617 -1.677 RESID 98 (N): H 8.651 8.651 8.766 -0.115 RESID 99 (R): N 120.819 120.819 119.765 1.054 RESID 99 (R): HA 4.053 4.053 4.060 -0.007 RESID 99 (R): CA 59.498 59.498 59.465 0.034 RESID 99 (R): CB 29.317 29.317 30.363 -1.046 RESID 99 (R): H 8.191 8.191 9.049 -0.858 RESID 100 (A): N 122.928 122.928 121.561 1.367 RESID 100 (A): HA 4.151 4.151 4.162 -0.011 RESID 100 (A): CA 55.049 55.049 54.422 0.627 RESID 100 (A): CB 18.997 18.997 17.970 1.027 RESID 100 (A): H 8.524 8.524 7.904 0.620 RESID 101 (L): N 120.795 120.795 118.166 2.629 RESID 101 (L): HA 4.098 4.098 3.911 0.187 RESID 101 (L): CA 58.235 58.235 57.707 0.528 RESID 101 (L): CB 41.509 41.509 41.647 -0.138 RESID 101 (L): H 8.961 8.961 8.116 0.845 RESID 102 (S): N 115.314 115.314 113.180 2.134 RESID 102 (S): HA 4.123 4.123 4.212 -0.089 RESID 102 (S): CB 62.761 62.761 62.574 0.187 RESID 102 (S): H 8.459 8.459 7.772 0.687 RESID 103 (E): N 122.468 122.468 120.679 1.789 RESID 103 (E): HA 4.130 4.130 4.164 -0.034 RESID 103 (E): CA 59.468 59.468 58.640 0.828 RESID 103 (E): CB 29.528 29.528 29.360 0.168 RESID 103 (E): H 8.492 8.492 7.706 0.786 RESID 104 (A): N 123.159 123.159 120.487 2.672 RESID 104 (A): HA 4.090 4.090 4.423 -0.333 RESID 104 (A): CA 55.242 55.242 53.732 1.510 RESID 104 (A): CB 17.827 17.827 18.928 -1.101 RESID 104 (A): H 8.074 8.074 7.854 0.220 RESID 105 (L): N 116.602 116.602 121.167 -4.565 RESID 105 (L): HA 3.552 3.552 4.048 -0.496 RESID 105 (L): CA 58.404 58.404 57.952 0.452 RESID 105 (L): CB 41.619 41.619 41.978 -0.359 RESID 105 (L): H 8.318 8.318 7.263 1.055 RESID 106 (E): N 117.564 117.564 118.100 -0.536 RESID 106 (E): HA 4.232 4.232 4.238 -0.006 RESID 106 (E): CA 60.416 60.416 59.512 0.904 RESID 106 (E): CB 28.925 28.925 28.762 0.163 RESID 106 (E): H 8.009 8.009 8.124 -0.115 RESID 107 (K): N 117.286 117.286 119.791 -2.505 RESID 107 (K): HA 3.974 3.974 4.170 -0.196 RESID 107 (K): CA 59.907 59.907 58.648 1.259 RESID 107 (K): CB 32.381 32.381 31.903 0.478 RESID 107 (K): H 7.787 7.787 7.959 -0.172 RESID 108 (L): N 120.504 120.504 117.112 3.392 RESID 108 (L): HA 3.979 3.979 4.294 -0.315 RESID 108 (L): CA 57.817 57.817 58.031 -0.214 RESID 108 (L): CB 42.300 42.300 40.995 1.305 RESID 108 (L): H 7.875 7.875 7.793 0.082 RESID 109 (W): N 120.547 120.547 122.720 -2.173 RESID 109 (W): CA 59.887 59.887 62.427 -2.540 RESID 109 (W): CB 30.763 30.763 29.352 1.411 RESID 109 (W): H 9.048 9.048 8.572 0.476 RESID 110 (R): N 117.678 117.678 119.149 -1.471 RESID 110 (R): HA 4.074 4.074 3.341 0.733 RESID 110 (R): CA 60.243 60.243 59.383 0.860 RESID 110 (R): CB 29.641 29.641 29.956 -0.315 RESID 110 (R): H 8.425 8.425 8.133 0.292 RESID 111 (R): N 121.156 121.156 119.059 2.097 RESID 111 (R): HA 4.175 4.175 3.967 0.208 RESID 111 (R): CA 59.068 59.068 58.808 0.260 RESID 111 (R): CB 29.070 29.070 29.722 -0.652 RESID 111 (R): H 8.100 8.100 7.913 0.187 RESID 112 (H): N 118.118 118.118 117.574 0.544 RESID 112 (H): HA 4.303 4.303 4.403 -0.100 RESID 112 (H): CA 61.535 61.535 59.111 2.424 RESID 112 (H): CB 31.917 31.917 30.360 1.557 RESID 112 (H): H 8.250 8.250 8.106 0.144 RESID 113 (C): N 117.579 117.579 119.632 -2.053 RESID 113 (C): HA 4.264 4.264 3.994 0.270 RESID 113 (C): CA 64.136 64.136 63.042 1.094 RESID 113 (C): CB 26.785 26.785 27.327 -0.542 RESID 113 (C): H 8.181 8.181 8.474 -0.293 RESID 114 (R): N 120.172 120.172 119.798 0.374 RESID 114 (R): HA 4.147 4.147 4.006 0.141 RESID 114 (R): CA 59.050 59.050 58.688 0.362 RESID 114 (R): CB 29.818 29.818 29.684 0.134 RESID 114 (R): H 7.870 7.870 7.944 -0.074 RESID 115 (L): N 120.720 120.720 118.552 2.168 RESID 115 (L): HA 4.117 4.117 4.155 -0.038 RESID 115 (L): CA 57.362 57.362 56.438 0.924 RESID 115 (L): CB 41.902 41.902 41.813 0.089 RESID 115 (L): H 8.690 8.690 7.232 1.458 RESID 116 (A): N 119.118 119.118 119.350 -0.232 RESID 116 (A): HA 4.367 4.367 4.209 0.158 RESID 116 (A): CB 19.088 19.088 18.956 0.132 RESID 116 (A): H 7.751 7.751 7.869 -0.118 RESID 117 (R): N 117.010 117.010 117.808 -0.798 RESID 117 (R): HA 4.388 4.388 4.332 0.056 RESID 117 (R): CA 57.046 57.046 56.544 0.502 RESID 117 (R): CB 30.858 30.858 30.325 0.533 RESID 117 (R): H 7.602 7.602 7.789 -0.187 RESID 118 (G): N 108.836 108.836 108.181 0.655 RESID 118 (G): CA 45.566 45.566 45.263 0.303 RESID 118 (G): H 8.087 8.087 7.510 0.577 N HA C CA CB H RESID 4 (L): 1.666 0.167 ----- -0.836 0.925 -0.011 RESID 5 (A): 5.000 0.018 ----- ----- 1.391 0.539 RESID 6 (F): 0.428 ----- ----- ----- ----- 0.658 RESID 7 (P): ----- -0.218 ----- -0.025 0.928 ----- RESID 8 (R): 6.277 -0.499 ----- 2.293 1.371 -0.148 RESID 9 (E): -2.699 0.012 ----- 0.394 -0.803 1.752 RESID 10 (L): -3.107 0.343 ----- -0.780 0.404 -0.216 RESID 11 (R): -3.124 0.565 ----- 1.620 0.555 0.227 RESID 12 (L): -5.429 0.077 ----- -1.141 1.015 -1.124 RESID 13 (L): -0.506 -0.043 ----- 1.940 3.467 0.775 RESID 14 (T): 0.292 0.503 ----- ----- ----- 0.304 RESID 16 (S): ----- -0.288 ----- ----- -0.690 ----- RESID 17 (Q): -4.685 -0.089 ----- -0.701 0.802 -0.445 RESID 18 (F): 0.152 ----- ----- 0.257 0.147 -0.882 RESID 19 (T): 0.357 -0.112 ----- 0.391 0.268 0.499 RESID 20 (F): -3.190 -0.018 ----- ----- 0.325 -0.797 RESID 21 (V): -0.912 -0.500 ----- 1.072 0.174 -1.462 RESID 22 (F): -3.859 -0.075 ----- ----- -0.607 0.238 RESID 23 (Q): -1.217 -0.011 ----- 0.813 -0.300 0.243 RESID 24 (Q): -3.939 -0.282 ----- 1.770 -0.924 -0.782 RESID 25 (P): ----- 0.101 ----- 1.373 -0.523 ----- RESID 26 (Q): -3.516 ----- ----- 0.899 2.321 1.200 RESID 27 (R): -1.622 0.984 ----- 0.306 4.467 0.618 RESID 28 (A): -7.499 -0.121 ----- ----- 1.153 -0.311 RESID 29 (G): 0.362 ----- ----- 1.700 ----- 0.759 RESID 30 (T): -3.458 0.394 ----- ----- ----- 0.934 RESID 31 (P): ----- 0.078 ----- 0.301 -0.921 ----- RESID 32 (Q): -2.812 -0.146 ----- 2.816 0.051 -0.550 RESID 33 (I): -2.117 ----- ----- -0.643 2.841 -0.680 RESID 34 (T): -3.433 0.308 ----- -0.207 2.866 -0.011 RESID 35 (I): -5.887 0.847 ----- 0.780 2.303 0.635 RESID 36 (L): 4.123 0.751 ----- -0.377 1.752 1.570 RESID 37 (G): -0.936 ----- ----- 0.454 ----- 1.087 RESID 38 (R): -5.465 -0.042 ----- 2.893 3.998 0.447 RESID 39 (L): 1.727 ----- ----- ----- 2.868 0.475 RESID 40 (N): -3.202 ----- ----- -1.649 0.076 0.313 RESID 41 (S): -9.588 -0.048 ----- ----- 0.057 -0.018 RESID 42 (L): -7.593 -0.217 ----- 0.213 0.908 0.332 RESID 43 (G): -1.165 ----- ----- 0.191 ----- 0.521 RESID 44 (H): -7.040 0.099 ----- ----- ----- -1.075 RESID 45 (P): ----- 0.127 ----- 0.292 0.548 ----- RESID 46 (R): -8.434 0.287 ----- 1.717 4.333 0.669 RESID 47 (I): -6.887 0.998 ----- -0.747 2.384 0.277 RESID 48 (G): -1.707 ----- ----- 0.486 ----- 0.352 RESID 49 (L): -2.506 0.617 ----- -0.806 3.245 1.309 RESID 50 (T): -4.291 -0.091 ----- ----- ----- 0.269 RESID 51 (V): ----- -0.022 ----- 0.337 -2.200 ----- RESID 52 (A): 0.312 ----- ----- ----- -1.784 0.335 RESID 53 (K): 4.211 0.010 ----- 0.213 -0.570 -0.013 RESID 54 (K): 0.297 -0.173 ----- -0.167 -0.064 -0.182 RESID 55 (N): -2.754 0.133 ----- -1.286 -0.561 -0.232 RESID 56 (V): 0.601 -0.122 ----- 0.142 1.048 -0.152 RESID 57 (R): -0.840 -0.233 ----- 2.108 0.537 -0.106 RESID 58 (R): -1.717 0.247 ----- ----- ----- 0.221 RESID 60 (H): 1.364 0.070 ----- 1.339 0.246 -0.758 RESID 61 (E): 0.844 0.203 ----- -0.055 1.256 -1.122 RESID 62 (R): -0.636 -0.278 ----- 1.628 -0.547 0.144 RESID 63 (N): -0.622 -0.084 ----- 0.353 -0.047 0.458 RESID 64 (R): 1.624 -0.073 ----- 1.058 0.976 0.253 RESID 65 (I): -1.810 -0.250 ----- 0.622 0.683 -0.172 RESID 66 (K): 2.647 -0.399 ----- 1.741 0.199 0.548 RESID 67 (R): -1.707 -0.019 ----- 0.476 -0.176 0.165 RESID 68 (L): -0.349 0.014 ----- -0.404 0.432 -0.032 RESID 69 (T): 5.478 ----- ----- 1.427 ----- 0.201 RESID 70 (R): 0.830 ----- ----- 2.139 -0.281 0.552 RESID 71 (E): 1.206 0.119 ----- 0.468 -0.092 -0.124 RESID 72 (S): -0.442 0.025 ----- -0.582 -0.298 0.739 RESID 73 (F): 2.613 -1.166 ----- ----- 0.748 -0.502 RESID 74 (R): 1.432 -0.372 ----- 1.321 -0.051 0.924 RESID 75 (L): -1.401 -0.325 ----- 2.002 -0.449 0.445 RESID 76 (R): -5.235 -0.110 ----- 0.418 2.795 -1.113 RESID 77 (Q): 2.011 ----- ----- 2.686 0.485 -0.236 RESID 78 (H): 0.027 0.011 ----- 0.091 -0.544 0.256 RESID 79 (E): 1.031 0.034 ----- -1.782 0.807 -0.173 RESID 80 (L): 1.284 0.037 ----- ----- ----- -0.558 RESID 81 (P): ----- -0.080 ----- 0.211 -0.282 ----- RESID 82 (A): -1.443 -0.756 ----- ----- -1.766 -0.155 RESID 83 (M): 4.037 -0.833 ----- -0.077 -1.861 -0.100 RESID 84 (D): 1.444 -0.057 ----- -0.119 -0.360 -0.062 RESID 85 (F): -3.476 1.102 ----- ----- 1.753 0.449 RESID 86 (V): -5.257 0.417 ----- -1.505 2.857 0.710 RESID 87 (V): -1.548 0.292 ----- -0.833 -0.908 0.730 RESID 88 (V): 0.263 -0.234 ----- 1.240 1.074 0.463 RESID 89 (A): -4.467 0.278 ----- ----- 1.666 -0.151 RESID 90 (K): -1.315 0.078 ----- 0.117 -0.037 0.339 RESID 91 (K): -1.860 -0.271 ----- 2.054 1.442 -0.501 RESID 92 (G): -0.333 ----- ----- -0.292 ----- 0.535 RESID 93 (V): -0.258 -0.534 ----- 0.524 -2.123 0.917 RESID 94 (A): 1.257 -0.203 ----- ----- 0.277 -0.254 RESID 95 (D): -4.066 -0.170 ----- 0.556 -0.706 -0.395 RESID 96 (L): -0.091 0.042 ----- -0.101 -0.274 -0.052 RESID 97 (D): 2.986 -0.128 ----- -0.281 -2.779 0.279 RESID 98 (N): -3.176 -0.288 ----- 1.093 -1.677 -0.115 RESID 99 (R): 1.054 -0.007 ----- 0.034 -1.046 -0.858 RESID 100 (A): 1.367 -0.011 ----- 0.627 1.027 0.620 RESID 101 (L): 2.629 0.187 ----- 0.528 -0.138 0.845 RESID 102 (S): 2.134 -0.089 ----- ----- 0.187 0.687 RESID 103 (E): 1.789 -0.034 ----- 0.828 0.168 0.786 RESID 104 (A): 2.672 -0.333 ----- 1.510 -1.101 0.220 RESID 105 (L): -4.565 -0.496 ----- 0.452 -0.359 1.055 RESID 106 (E): -0.536 -0.006 ----- 0.904 0.163 -0.115 RESID 107 (K): -2.505 -0.196 ----- 1.259 0.478 -0.172 RESID 108 (L): 3.392 -0.315 ----- -0.214 1.305 0.082 RESID 109 (W): -2.173 ----- ----- -2.540 1.411 0.476 RESID 110 (R): -1.471 0.733 ----- 0.860 -0.315 0.292 RESID 111 (R): 2.097 0.208 ----- 0.260 -0.652 0.187 RESID 112 (H): 0.544 -0.100 ----- 2.424 1.557 0.144 RESID 113 (C): -2.053 0.270 ----- 1.094 -0.542 -0.293 RESID 114 (R): 0.374 0.141 ----- 0.362 0.134 -0.074 RESID 115 (L): 2.168 -0.038 ----- 0.924 0.089 1.458 RESID 116 (A): -0.232 0.158 ----- ----- 0.132 -0.118 RESID 117 (R): -0.798 0.056 ----- 0.502 0.533 -0.187 RESID 118 (G): 0.655 ----- ----- 0.303 ----- 0.577 DATA CS_STAT_INFO N RMS: 3.185 ppm Count: 106 Average Difference: 0.961 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 108 Average Difference: -0.020 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 92 Average Difference: -0.506 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 100 Average Difference: -0.453 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 106 Average Difference: -0.156 +/- 0.600 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 56.437 -0.245 RESID 3 (K): CB 32.966 32.966 33.032 -0.066 RESID 4 (L): N 125.667 125.667 121.253 4.414 RESID 4 (L): HA 4.387 4.387 4.180 0.207 RESID 4 (L): CA 54.667 54.667 55.276 -0.609 RESID 4 (L): CB 42.618 42.618 41.908 0.710 RESID 4 (L): H 8.498 8.498 7.876 0.622 RESID 5 (A): N 126.419 126.419 120.277 6.142 RESID 5 (A): HA 4.371 4.371 4.149 0.222 RESID 5 (A): CB 19.337 19.337 20.171 -0.834 RESID 5 (A): H 8.435 8.435 7.144 1.291 RESID 6 (F): N 124.718 124.718 119.301 5.417 RESID 6 (F): H 8.714 8.714 7.846 0.868 RESID 7 (P): HA 4.236 4.236 4.159 0.077 RESID 7 (P): CA 63.736 63.736 66.052 -2.316 RESID 7 (P): CB 32.402 32.402 31.801 0.601 RESID 8 (R): N 124.351 124.351 116.553 7.798 RESID 8 (R): HA 3.784 3.784 4.236 -0.452 RESID 8 (R): CA 59.972 59.972 58.607 1.365 RESID 8 (R): CB 30.256 30.256 29.369 0.887 RESID 8 (R): H 8.650 8.650 8.641 0.009 RESID 9 (E): N 117.015 117.015 119.454 -2.439 RESID 9 (E): HA 4.241 4.241 4.284 -0.043 RESID 9 (E): CA 58.536 58.536 58.581 -0.045 RESID 9 (E): CB 28.286 28.286 29.543 -1.257 RESID 9 (E): H 9.522 9.522 7.931 1.591 RESID 10 (L): N 116.269 116.269 120.518 -4.249 RESID 10 (L): HA 4.682 4.682 4.141 0.541 RESID 10 (L): CA 54.324 54.324 56.949 -2.625 RESID 10 (L): CB 42.305 42.305 42.385 -0.080 RESID 10 (L): H 7.285 7.285 8.119 -0.834 RESID 11 (R): N 116.982 116.982 117.441 -0.459 RESID 11 (R): HA 5.045 5.045 4.401 0.644 RESID 11 (R): CA 55.671 55.671 55.926 -0.255 RESID 11 (R): CB 32.827 32.827 30.640 2.187 RESID 11 (R): H 7.618 7.618 7.559 0.059 RESID 12 (L): N 119.127 119.127 120.237 -1.110 RESID 12 (L): HA 4.329 4.329 4.264 0.065 RESID 12 (L): CA 54.115 54.115 54.759 -0.644 RESID 12 (L): CB 41.683 41.683 42.885 -1.202 RESID 12 (L): H 7.289 7.289 7.328 -0.039 RESID 13 (L): N 123.181 123.181 118.587 4.594 RESID 13 (L): HA 4.747 4.747 4.608 0.139 RESID 13 (L): CA 56.190 56.190 55.075 1.115 RESID 13 (L): CB 46.234 46.234 42.285 3.949 RESID 13 (L): H 8.816 8.816 8.030 0.786 RESID 14 (T): N 111.810 111.810 108.849 2.961 RESID 14 (T): HA 5.104 5.104 4.185 0.919 RESID 14 (T): H 8.321 8.321 8.392 -0.071 RESID 16 (S): HA 4.282 4.282 4.743 -0.461 RESID 16 (S): CB 62.228 62.228 65.372 -3.144 RESID 17 (Q): N 122.336 122.336 126.055 -3.719 RESID 17 (Q): HA 4.078 4.078 4.066 0.012 RESID 17 (Q): CA 58.122 58.122 58.957 -0.835 RESID 17 (Q): CB 29.103 29.103 28.461 0.642 RESID 17 (Q): H 7.967 7.967 8.979 -1.012 RESID 18 (F): N 119.658 119.658 115.776 3.882 RESID 18 (F): CA 61.640 61.640 60.579 1.061 RESID 18 (F): CB 38.490 38.490 38.666 -0.176 RESID 18 (F): H 7.733 7.733 7.705 0.028 RESID 19 (T): N 116.141 116.141 114.944 1.197 RESID 19 (T): HA 3.911 3.911 4.307 -0.396 RESID 19 (T): CA 67.058 67.058 65.199 1.859 RESID 19 (T): CB 68.790 68.790 69.280 -0.490 RESID 19 (T): H 8.622 8.622 7.685 0.937 RESID 20 (F): N 119.904 119.904 123.934 -4.030 RESID 20 (F): HA 4.149 4.149 4.366 -0.217 RESID 20 (F): CB 39.260 39.260 39.223 0.037 RESID 20 (F): H 7.728 7.728 8.184 -0.456 RESID 21 (V): N 117.896 117.896 117.921 -0.025 RESID 21 (V): HA 3.082 3.082 3.704 -0.622 RESID 21 (V): CA 66.336 66.336 63.805 2.531 RESID 21 (V): CB 31.589 31.589 31.799 -0.210 RESID 21 (V): H 6.861 6.861 8.119 -1.258 RESID 22 (F): N 114.352 114.352 117.946 -3.594 RESID 22 (F): HA 4.011 4.011 4.358 -0.347 RESID 22 (F): CB 38.585 38.585 39.785 -1.200 RESID 22 (F): H 7.653 7.653 7.410 0.243 RESID 23 (Q): N 116.245 116.245 117.983 -1.738 RESID 23 (Q): HA 4.033 4.033 3.956 0.077 RESID 23 (Q): CA 58.415 58.415 57.884 0.531 RESID 23 (Q): CB 28.950 28.950 29.032 -0.082 RESID 23 (Q): H 7.928 7.928 7.484 0.444 RESID 24 (Q): N 114.087 114.087 116.803 -2.716 RESID 24 (Q): HA 4.425 4.425 4.732 -0.307 RESID 24 (Q): CA 54.691 54.691 53.157 1.534 RESID 24 (Q): CB 29.457 29.457 30.579 -1.122 RESID 24 (Q): H 6.731 6.731 8.199 -1.468 RESID 25 (P): HA 5.028 5.028 4.663 0.365 RESID 25 (P): CA 63.179 63.179 62.192 0.987 RESID 25 (P): CB 32.577 32.577 33.163 -0.586 RESID 26 (Q): N 120.107 120.107 121.179 -1.072 RESID 26 (Q): CA 55.279 55.279 54.432 0.847 RESID 26 (Q): CB 30.556 30.556 28.262 2.294 RESID 26 (Q): H 9.622 9.622 8.547 1.075 RESID 27 (R): N 125.712 125.712 127.833 -2.121 RESID 27 (R): HA 5.220 5.220 4.226 0.995 RESID 27 (R): CA 56.125 56.125 56.333 -0.208 RESID 27 (R): CB 34.641 34.641 30.084 4.557 RESID 27 (R): H 9.068 9.068 8.674 0.394 RESID 28 (A): N 123.402 123.402 129.263 -5.861 RESID 28 (A): HA 4.514 4.514 4.819 -0.305 RESID 28 (A): CB 21.919 21.919 21.874 0.045 RESID 28 (A): H 8.102 8.102 8.860 -0.758 RESID 29 (G): N 109.532 109.532 109.595 -0.063 RESID 29 (G): CA 46.884 46.884 44.936 1.948 RESID 29 (G): H 8.572 8.572 8.567 0.005 RESID 30 (T): N 113.168 113.168 112.370 0.798 RESID 30 (T): HA 4.953 4.953 5.013 -0.060 RESID 30 (T): H 9.199 9.199 8.340 0.859 RESID 31 (P): HA 4.297 4.297 4.538 -0.241 RESID 31 (P): CA 65.511 65.511 64.420 1.091 RESID 31 (P): CB 30.983 30.983 31.898 -0.915 RESID 32 (Q): N 110.281 110.281 117.069 -6.788 RESID 32 (Q): HA 4.195 4.195 4.395 -0.200 RESID 32 (Q): CA 58.478 58.478 56.407 2.071 RESID 32 (Q): CB 28.996 28.996 30.240 -1.244 RESID 32 (Q): H 7.403 7.403 7.519 -0.116 RESID 33 (I): N 118.254 118.254 119.495 -1.241 RESID 33 (I): CA 60.240 60.240 59.569 0.672 RESID 33 (I): CB 42.791 42.791 39.284 3.507 RESID 33 (I): H 7.353 7.353 7.834 -0.481 RESID 34 (T): N 122.650 122.650 126.631 -3.981 RESID 34 (T): HA 4.946 4.946 5.021 -0.075 RESID 34 (T): CA 61.792 61.792 62.088 -0.296 RESID 34 (T): CB 71.752 71.752 69.404 2.348 RESID 34 (T): H 8.787 8.787 8.803 -0.016 RESID 35 (I): N 123.778 123.778 128.944 -5.166 RESID 35 (I): HA 5.161 5.161 4.530 0.631 RESID 35 (I): CA 61.713 61.713 60.952 0.761 RESID 35 (I): CB 40.043 40.043 38.249 1.794 RESID 35 (I): H 9.109 9.109 9.303 -0.194 RESID 36 (L): N 132.558 132.558 129.405 3.153 RESID 36 (L): HA 5.634 5.634 5.043 0.591 RESID 36 (L): CA 53.244 53.244 53.674 -0.430 RESID 36 (L): CB 44.498 44.498 42.581 1.917 RESID 36 (L): H 9.500 9.500 9.099 0.401 RESID 37 (G): N 106.940 106.940 110.428 -3.488 RESID 37 (G): CA 45.258 45.258 44.213 1.045 RESID 37 (G): H 9.058 9.058 8.477 0.581 RESID 38 (R): N 121.378 121.378 123.345 -1.967 RESID 38 (R): HA 4.652 4.652 4.670 -0.018 RESID 38 (R): CA 56.285 56.285 54.516 1.769 RESID 38 (R): CB 35.176 35.176 33.363 1.813 RESID 38 (R): H 8.384 8.384 8.389 -0.005 RESID 39 (L): N 129.596 129.596 124.476 5.120 RESID 39 (L): CB 42.472 42.472 42.613 -0.141 RESID 39 (L): H 9.030 9.030 8.249 0.781 RESID 40 (N): N 119.921 119.921 124.218 -4.297 RESID 40 (N): CA 51.546 51.546 51.574 -0.028 RESID 40 (N): CB 41.088 41.088 40.907 0.181 RESID 40 (N): H 8.186 8.186 8.374 -0.188 RESID 41 (S): N 112.600 112.600 118.574 -5.974 RESID 41 (S): HA 4.484 4.484 4.420 0.064 RESID 41 (S): CB 62.949 62.949 61.742 1.207 RESID 41 (S): H 8.646 8.646 8.692 -0.046 RESID 42 (L): N 120.612 120.612 119.481 1.131 RESID 42 (L): HA 4.334 4.334 4.414 -0.080 RESID 42 (L): CA 54.828 54.828 54.509 0.319 RESID 42 (L): CB 43.713 43.713 42.655 1.058 RESID 42 (L): H 8.538 8.538 7.517 1.021 RESID 43 (G): N 105.922 105.922 109.265 -3.343 RESID 43 (G): CA 45.271 45.271 45.956 -0.685 RESID 43 (G): H 8.317 8.317 7.604 0.713 RESID 44 (H): N 114.144 114.144 120.599 -6.455 RESID 44 (H): HA 5.065 5.065 4.776 0.289 RESID 44 (H): H 7.145 7.145 8.176 -1.031 RESID 45 (P): HA 5.403 5.403 4.492 0.911 RESID 45 (P): CA 62.561 62.561 62.367 0.194 RESID 45 (P): CB 33.097 33.097 31.583 1.514 RESID 46 (R): N 116.294 116.294 121.659 -5.365 RESID 46 (R): HA 5.156 5.156 4.728 0.428 RESID 46 (R): CA 56.154 56.154 54.018 2.136 RESID 46 (R): CB 37.970 37.970 34.290 3.680 RESID 46 (R): H 8.919 8.919 7.798 1.121 RESID 47 (I): N 117.069 117.069 120.492 -3.423 RESID 47 (I): HA 5.684 5.684 4.740 0.944 RESID 47 (I): CA 58.820 58.820 59.440 -0.620 RESID 47 (I): CB 41.712 41.712 41.162 0.550 RESID 47 (I): H 9.106 9.106 8.554 0.552 RESID 48 (G): N 116.903 116.903 117.756 -0.853 RESID 48 (G): CA 44.529 44.529 44.381 0.148 RESID 48 (G): H 9.276 9.276 9.128 0.148 RESID 49 (L): N 123.729 123.729 127.238 -3.509 RESID 49 (L): HA 5.441 5.441 4.605 0.836 RESID 49 (L): CA 54.362 54.362 54.897 -0.535 RESID 49 (L): CB 45.545 45.545 42.096 3.450 RESID 49 (L): H 8.957 8.957 8.393 0.564 RESID 50 (T): N 120.870 120.870 125.161 -4.291 RESID 50 (T): HA 4.616 4.616 4.627 -0.011 RESID 50 (T): H 9.419 9.419 9.214 0.205 RESID 51 (V): HA 4.356 4.356 4.630 -0.274 RESID 51 (V): CA 60.110 60.110 58.806 1.304 RESID 51 (V): CB 32.291 32.291 34.068 -1.777 RESID 52 (A): N 129.415 129.415 127.368 2.047 RESID 52 (A): CB 19.312 19.312 21.112 -1.800 RESID 52 (A): H 9.046 9.046 8.179 0.867 RESID 53 (K): N 125.023 125.023 121.144 3.879 RESID 53 (K): HA 4.089 4.089 4.287 -0.198 RESID 53 (K): CA 58.735 58.735 57.991 0.744 RESID 53 (K): CB 32.096 32.096 31.636 0.460 RESID 53 (K): H 8.811 8.811 8.736 0.075 RESID 54 (K): N 114.126 114.126 116.149 -2.023 RESID 54 (K): HA 4.041 4.041 4.368 -0.327 RESID 54 (K): CA 57.953 57.953 57.207 0.746 RESID 54 (K): CB 31.930 31.930 32.713 -0.783 RESID 54 (K): H 8.073 8.073 7.890 0.183 RESID 55 (N): N 115.234 115.234 116.552 -1.318 RESID 55 (N): HA 4.858 4.858 4.790 0.068 RESID 55 (N): CA 53.777 53.777 54.233 -0.456 RESID 55 (N): CB 39.529 39.529 40.981 -1.452 RESID 55 (N): H 7.434 7.434 7.855 -0.421 RESID 56 (V): N 121.000 121.000 120.662 0.338 RESID 56 (V): HA 4.173 4.173 4.605 -0.432 RESID 56 (V): CA 61.761 61.761 61.465 0.297 RESID 56 (V): CB 33.033 33.033 32.628 0.405 RESID 56 (V): H 7.764 7.764 8.143 -0.379 RESID 57 (R): N 125.781 125.781 126.991 -1.210 RESID 57 (R): HA 4.200 4.200 4.694 -0.494 RESID 57 (R): CA 58.646 58.646 56.453 2.193 RESID 57 (R): CB 31.004 31.004 31.696 -0.692 RESID 57 (R): H 8.441 8.441 9.541 -1.100 RESID 58 (R): N 118.159 118.159 121.552 -3.393 RESID 58 (R): HA 4.594 4.594 4.507 0.087 RESID 58 (R): H 8.250 8.250 8.910 -0.660 RESID 60 (H): N 116.957 116.957 117.155 -0.198 RESID 60 (H): HA 4.435 4.435 4.285 0.150 RESID 60 (H): CA 59.605 59.605 59.425 0.180 RESID 60 (H): CB 29.947 29.947 29.880 0.067 RESID 60 (H): H 7.600 7.600 8.745 -1.145 RESID 61 (E): N 119.542 119.542 119.649 -0.107 RESID 61 (E): HA 4.429 4.429 3.957 0.472 RESID 61 (E): CA 57.628 57.628 59.355 -1.728 RESID 61 (E): CB 29.805 29.805 29.598 0.207 RESID 61 (E): H 6.702 6.702 7.706 -1.004 RESID 62 (R): N 120.227 120.227 118.846 1.381 RESID 62 (R): HA 3.733 3.733 4.127 -0.394 RESID 62 (R): CA 61.531 61.531 58.618 2.913 RESID 62 (R): CB 29.612 29.612 29.735 -0.123 RESID 62 (R): H 7.951 7.951 8.260 -0.309 RESID 63 (N): N 116.757 116.757 120.016 -3.259 RESID 63 (N): HA 4.434 4.434 4.568 -0.134 RESID 63 (N): CA 56.208 56.208 56.510 -0.302 RESID 63 (N): CB 37.825 37.825 38.562 -0.737 RESID 63 (N): H 8.365 8.365 8.278 0.087 RESID 64 (R): N 123.093 123.093 121.328 1.765 RESID 64 (R): HA 4.056 4.056 3.885 0.171 RESID 64 (R): CA 60.138 60.138 59.450 0.688 RESID 64 (R): CB 30.832 30.832 29.925 0.907 RESID 64 (R): H 7.770 7.770 7.936 -0.166 RESID 65 (I): N 117.911 117.911 117.885 0.026 RESID 65 (I): HA 3.525 3.525 3.824 -0.299 RESID 65 (I): CA 64.715 64.715 62.734 1.981 RESID 65 (I): CB 37.645 37.645 36.836 0.809 RESID 65 (I): H 8.121 8.121 8.323 -0.202 RESID 66 (K): N 122.635 122.635 121.696 0.939 RESID 66 (K): HA 3.771 3.771 4.155 -0.384 RESID 66 (K): CA 60.935 60.935 60.296 0.639 RESID 66 (K): CB 32.424 32.424 32.299 0.125 RESID 66 (K): H 8.337 8.337 7.408 0.929 RESID 67 (R): N 119.137 119.137 119.102 0.035 RESID 67 (R): HA 4.008 4.008 4.090 -0.082 RESID 67 (R): CA 59.989 59.989 59.047 0.942 RESID 67 (R): CB 30.035 30.035 30.024 0.011 RESID 67 (R): H 8.257 8.257 7.786 0.471 RESID 68 (L): N 119.084 119.084 120.090 -1.006 RESID 68 (L): HA 4.108 4.108 4.212 -0.104 RESID 68 (L): CA 58.022 58.022 57.732 0.290 RESID 68 (L): CB 41.602 41.602 41.480 0.122 RESID 68 (L): H 8.427 8.427 7.737 0.690 RESID 69 (T): N 118.019 118.019 112.523 5.496 RESID 69 (T): CA 67.701 67.701 65.445 2.256 RESID 69 (T): H 8.433 8.433 7.890 0.543 RESID 70 (R): N 122.713 122.713 121.165 1.548 RESID 70 (R): CA 61.410 61.410 59.219 2.191 RESID 70 (R): CB 30.050 30.050 30.363 -0.312 RESID 70 (R): H 8.346 8.346 8.482 -0.136 RESID 71 (E): N 118.890 118.890 117.964 0.926 RESID 71 (E): HA 4.266 4.266 4.140 0.126 RESID 71 (E): CA 59.481 59.481 59.077 0.404 RESID 71 (E): CB 29.316 29.316 29.699 -0.383 RESID 71 (E): H 8.334 8.334 7.741 0.593 RESID 72 (S): N 114.922 114.922 114.631 0.291 RESID 72 (S): HA 4.243 4.243 4.320 -0.077 RESID 72 (S): CA 61.292 61.292 60.885 0.407 RESID 72 (S): CB 63.065 63.065 62.875 0.190 RESID 72 (S): H 8.205 8.205 7.463 0.742 RESID 73 (F): N 122.665 122.665 117.573 5.092 RESID 73 (F): HA 3.109 3.109 4.568 -1.459 RESID 73 (F): CB 39.535 39.535 38.390 1.145 RESID 73 (F): H 7.788 7.788 7.680 0.108 RESID 74 (R): N 119.417 119.417 120.605 -1.188 RESID 74 (R): HA 3.897 3.897 4.569 -0.672 RESID 74 (R): CA 59.201 59.201 57.062 2.139 RESID 74 (R): CB 29.981 29.981 31.939 -1.958 RESID 74 (R): H 8.580 8.580 7.596 0.984 RESID 75 (L): N 117.144 117.144 120.480 -3.336 RESID 75 (L): HA 4.096 4.096 4.215 -0.119 RESID 75 (L): CA 57.217 57.217 56.216 1.001 RESID 75 (L): CB 42.788 42.788 42.708 0.080 RESID 75 (L): H 7.903 7.903 8.419 -0.516 RESID 76 (R): N 113.888 113.888 117.675 -3.787 RESID 76 (R): HA 4.423 4.423 4.362 0.061 RESID 76 (R): CA 54.487 54.487 53.963 0.524 RESID 76 (R): CB 31.867 31.867 28.231 3.636 RESID 76 (R): H 6.736 6.736 7.455 -0.719 RESID 77 (Q): N 120.009 120.009 119.324 0.685 RESID 77 (Q): CA 60.256 60.256 58.758 1.498 RESID 77 (Q): CB 28.588 28.588 28.269 0.319 RESID 77 (Q): H 7.273 7.273 7.746 -0.473 RESID 78 (H): N 114.954 114.954 117.444 -2.490 RESID 78 (H): HA 4.445 4.445 4.635 -0.190 RESID 78 (H): CA 57.800 57.800 57.275 0.525 RESID 78 (H): CB 29.402 29.402 28.881 0.521 RESID 78 (H): H 8.389 8.389 8.517 -0.128 RESID 79 (E): N 118.231 118.231 118.772 -0.541 RESID 79 (E): HA 4.407 4.407 4.562 -0.155 RESID 79 (E): CA 55.392 55.392 55.595 -0.203 RESID 79 (E): CB 31.296 31.296 31.367 -0.071 RESID 79 (E): H 7.717 7.717 7.814 -0.097 RESID 80 (L): N 119.751 119.751 116.248 3.503 RESID 80 (L): HA 4.554 4.554 4.820 -0.266 RESID 80 (L): H 6.859 6.859 7.397 -0.538 RESID 81 (P): HA 4.571 4.571 4.646 -0.075 RESID 81 (P): CA 61.725 61.725 61.903 -0.178 RESID 81 (P): CB 32.332 32.332 32.679 -0.347 RESID 82 (A): N 122.525 122.525 124.227 -1.702 RESID 82 (A): HA 3.758 3.758 4.551 -0.793 RESID 82 (A): CB 15.908 15.908 17.846 -1.938 RESID 82 (A): H 8.425 8.425 8.499 -0.074 RESID 83 (M): N 122.963 122.963 118.274 4.689 RESID 83 (M): HA 4.387 4.387 4.640 -0.253 RESID 83 (M): CA 54.002 54.002 54.363 -0.361 RESID 83 (M): CB 35.655 35.655 35.993 -0.338 RESID 83 (M): H 7.851 7.851 7.345 0.506 RESID 84 (D): N 121.733 121.733 121.181 0.552 RESID 84 (D): HA 4.752 4.752 4.651 0.101 RESID 84 (D): CA 53.638 53.638 55.625 -1.987 RESID 84 (D): CB 41.990 41.990 40.846 1.145 RESID 84 (D): H 8.393 8.393 8.354 0.039 RESID 85 (F): N 121.368 121.368 124.846 -3.478 RESID 85 (F): HA 5.956 5.956 4.453 1.503 RESID 85 (F): CB 42.080 42.080 38.565 3.515 RESID 85 (F): H 8.849 8.849 8.916 -0.067 RESID 86 (V): N 120.431 120.431 125.222 -4.791 RESID 86 (V): HA 4.616 4.616 4.497 0.119 RESID 86 (V): CA 60.874 60.874 61.204 -0.330 RESID 86 (V): CB 34.882 34.882 32.715 2.167 RESID 86 (V): H 9.407 9.407 8.182 1.225 RESID 87 (V): N 127.860 127.860 130.043 -2.183 RESID 87 (V): HA 4.617 4.617 4.527 0.090 RESID 87 (V): CA 61.420 61.420 61.394 0.026 RESID 87 (V): CB 32.122 32.122 33.009 -0.887 RESID 87 (V): H 8.843 8.843 8.675 0.168 RESID 88 (V): N 128.150 128.150 129.268 -1.118 RESID 88 (V): HA 4.655 4.655 4.268 0.387 RESID 88 (V): CA 61.265 61.265 61.680 -0.415 RESID 88 (V): CB 33.439 33.439 31.624 1.815 RESID 88 (V): H 9.538 9.538 9.269 0.269 RESID 89 (A): N 128.337 128.337 132.336 -3.999 RESID 89 (A): HA 4.604 4.604 4.660 -0.056 RESID 89 (A): CB 20.871 20.871 19.760 1.111 RESID 89 (A): H 8.170 8.170 8.656 -0.486 RESID 90 (K): N 123.110 123.110 125.023 -1.913 RESID 90 (K): HA 4.477 4.477 4.452 0.025 RESID 90 (K): CA 55.110 55.110 54.475 0.635 RESID 90 (K): CB 33.455 33.455 33.895 -0.440 RESID 90 (K): H 8.231 8.231 8.430 -0.199 RESID 91 (K): N 119.291 119.291 119.980 -0.689 RESID 91 (K): HA 4.048 4.048 4.070 -0.022 RESID 91 (K): CA 59.171 59.171 57.814 1.357 RESID 91 (K): CB 32.219 32.219 31.542 0.677 RESID 91 (K): H 8.162 8.162 8.549 -0.387 RESID 92 (G): N 112.991 112.991 112.474 0.517 RESID 92 (G): CA 45.136 45.136 45.345 -0.209 RESID 92 (G): H 8.783 8.783 8.323 0.460 RESID 93 (V): N 122.937 122.937 119.895 3.042 RESID 93 (V): HA 3.730 3.730 3.755 -0.025 RESID 93 (V): CA 64.911 64.911 66.087 -1.176 RESID 93 (V): CB 29.998 29.998 30.826 -0.828 RESID 93 (V): H 8.363 8.363 7.514 0.849 RESID 94 (A): N 119.882 119.882 117.766 2.116 RESID 94 (A): HA 4.096 4.096 4.145 -0.049 RESID 94 (A): CB 18.669 18.669 18.937 -0.268 RESID 94 (A): H 7.960 7.960 8.160 -0.200 RESID 95 (D): N 114.705 114.705 119.374 -4.669 RESID 95 (D): HA 4.492 4.492 4.629 -0.137 RESID 95 (D): CA 54.861 54.861 54.299 0.562 RESID 95 (D): CB 40.883 40.883 42.122 -1.239 RESID 95 (D): H 7.360 7.360 7.704 -0.344 RESID 96 (L): N 120.424 120.424 121.557 -1.133 RESID 96 (L): HA 4.458 4.458 4.130 0.328 RESID 96 (L): CA 54.357 54.357 55.559 -1.202 RESID 96 (L): CB 42.433 42.433 42.166 0.267 RESID 96 (L): H 7.389 7.389 7.742 -0.353 RESID 97 (D): N 123.018 123.018 123.305 -0.287 RESID 97 (D): HA 4.530 4.530 4.515 0.015 RESID 97 (D): CA 52.835 52.835 54.176 -1.341 RESID 97 (D): CB 40.502 40.502 43.059 -2.557 RESID 97 (D): H 8.473 8.473 8.306 0.167 RESID 98 (N): N 117.692 117.692 119.664 -1.972 RESID 98 (N): HA 4.136 4.136 4.399 -0.263 RESID 98 (N): CA 56.865 56.865 56.108 0.757 RESID 98 (N): CB 36.940 36.940 38.645 -1.705 RESID 98 (N): H 8.651 8.651 8.681 -0.030 RESID 99 (R): N 120.819 120.819 117.984 2.835 RESID 99 (R): HA 4.053 4.053 4.094 -0.041 RESID 99 (R): CA 59.498 59.498 59.107 0.391 RESID 99 (R): CB 29.317 29.317 29.862 -0.545 RESID 99 (R): H 8.191 8.191 8.589 -0.398 RESID 100 (A): N 122.928 122.928 123.615 -0.687 RESID 100 (A): HA 4.151 4.151 4.149 0.002 RESID 100 (A): CA 55.049 55.049 54.234 0.815 RESID 100 (A): CB 18.997 18.997 18.381 0.616 RESID 100 (A): H 8.524 8.524 7.848 0.676 RESID 101 (L): N 120.795 120.795 115.828 4.967 RESID 101 (L): HA 4.098 4.098 4.248 -0.150 RESID 101 (L): CA 58.235 58.235 57.823 0.412 RESID 101 (L): CB 41.509 41.509 41.381 0.128 RESID 101 (L): H 8.961 8.961 8.092 0.869 RESID 102 (S): N 115.314 115.314 115.981 -0.667 RESID 102 (S): HA 4.123 4.123 4.060 0.063 RESID 102 (S): CB 62.761 62.761 62.754 0.007 RESID 102 (S): H 8.459 8.459 7.609 0.850 RESID 103 (E): N 122.468 122.468 118.371 4.097 RESID 103 (E): HA 4.130 4.130 4.193 -0.063 RESID 103 (E): CA 59.468 59.468 56.552 2.916 RESID 103 (E): CB 29.528 29.528 29.155 0.373 RESID 103 (E): H 8.492 8.492 7.758 0.734 RESID 104 (A): N 123.159 123.159 120.069 3.090 RESID 104 (A): HA 4.090 4.090 4.390 -0.300 RESID 104 (A): CA 55.242 55.242 53.481 1.761 RESID 104 (A): CB 17.827 17.827 20.536 -2.709 RESID 104 (A): H 8.074 8.074 7.321 0.753 RESID 105 (L): N 116.602 116.602 121.025 -4.423 RESID 105 (L): HA 3.552 3.552 3.726 -0.174 RESID 105 (L): CA 58.404 58.404 58.063 0.341 RESID 105 (L): CB 41.619 41.619 41.472 0.146 RESID 105 (L): H 8.318 8.318 8.365 -0.047 RESID 106 (E): N 117.564 117.564 116.116 1.448 RESID 106 (E): HA 4.232 4.232 3.735 0.497 RESID 106 (E): CA 60.416 60.416 58.630 1.786 RESID 106 (E): CB 28.925 28.925 28.767 0.158 RESID 106 (E): H 8.009 8.009 7.821 0.188 RESID 107 (K): N 117.286 117.286 119.014 -1.728 RESID 107 (K): HA 3.974 3.974 4.194 -0.220 RESID 107 (K): CA 59.907 59.907 57.633 2.273 RESID 107 (K): CB 32.381 32.381 31.595 0.786 RESID 107 (K): H 7.787 7.787 7.701 0.086 RESID 108 (L): N 120.504 120.504 120.367 0.137 RESID 108 (L): HA 3.979 3.979 4.201 -0.222 RESID 108 (L): CA 57.817 57.817 57.680 0.137 RESID 108 (L): CB 42.300 42.300 40.724 1.576 RESID 108 (L): H 7.875 7.875 7.419 0.456 RESID 109 (W): N 120.547 120.547 118.464 2.083 RESID 109 (W): CA 59.887 59.887 59.240 0.647 RESID 109 (W): CB 30.763 30.763 27.922 2.841 RESID 109 (W): H 9.048 9.048 7.465 1.583 RESID 110 (R): N 117.678 117.678 118.473 -0.795 RESID 110 (R): HA 4.074 4.074 3.983 0.091 RESID 110 (R): CA 60.243 60.243 60.243 0.000 RESID 110 (R): CB 29.641 29.641 30.002 -0.360 RESID 110 (R): H 8.425 8.425 7.648 0.777 RESID 111 (R): N 121.156 121.156 119.148 2.008 RESID 111 (R): HA 4.175 4.175 4.177 -0.002 RESID 111 (R): CA 59.068 59.068 58.319 0.749 RESID 111 (R): CB 29.070 29.070 29.822 -0.752 RESID 111 (R): H 8.100 8.100 7.857 0.243 RESID 112 (H): N 118.118 118.118 119.957 -1.839 RESID 112 (H): HA 4.303 4.303 4.342 -0.039 RESID 112 (H): CA 61.535 61.535 60.321 1.214 RESID 112 (H): CB 31.917 31.917 29.926 1.991 RESID 112 (H): H 8.250 8.250 8.590 -0.340 RESID 113 (C): N 117.579 117.579 115.660 1.919 RESID 113 (C): HA 4.264 4.264 4.331 -0.067 RESID 113 (C): CA 64.136 64.136 61.547 2.589 RESID 113 (C): CB 26.785 26.785 27.405 -0.620 RESID 113 (C): H 8.181 8.181 8.495 -0.314 RESID 114 (R): N 120.172 120.172 119.770 0.402 RESID 114 (R): HA 4.147 4.147 4.331 -0.184 RESID 114 (R): CA 59.050 59.050 58.299 0.751 RESID 114 (R): CB 29.818 29.818 29.851 -0.033 RESID 114 (R): H 7.870 7.870 7.307 0.563 RESID 115 (L): N 120.720 120.720 120.376 0.344 RESID 115 (L): HA 4.117 4.117 4.147 -0.030 RESID 115 (L): CA 57.362 57.362 57.799 -0.437 RESID 115 (L): CB 41.902 41.902 41.855 0.047 RESID 115 (L): H 8.690 8.690 8.476 0.214 RESID 116 (A): N 119.118 119.118 118.722 0.396 RESID 116 (A): HA 4.367 4.367 4.254 0.113 RESID 116 (A): CB 19.088 19.088 18.963 0.125 RESID 116 (A): H 7.751 7.751 7.387 0.364 RESID 117 (R): N 117.010 117.010 117.909 -0.899 RESID 117 (R): HA 4.388 4.388 4.477 -0.089 RESID 117 (R): CA 57.046 57.046 55.490 1.556 RESID 117 (R): CB 30.858 30.858 30.596 0.262 RESID 117 (R): H 7.602 7.602 7.457 0.145 RESID 118 (G): N 108.836 108.836 108.216 0.620 RESID 118 (G): CA 45.566 45.566 44.423 1.143 RESID 118 (G): H 8.087 8.087 7.448 0.639 N HA C CA CB H RESID 4 (L): 4.414 0.207 ----- -0.609 0.710 0.622 RESID 5 (A): 6.142 0.222 ----- ----- -0.834 1.291 RESID 6 (F): 5.417 ----- ----- ----- ----- 0.868 RESID 7 (P): ----- 0.077 ----- -2.316 0.601 ----- RESID 8 (R): 7.798 -0.452 ----- 1.365 0.887 0.009 RESID 9 (E): -2.439 -0.043 ----- -0.045 -1.257 1.591 RESID 10 (L): -4.249 0.541 ----- -2.625 -0.080 -0.834 RESID 11 (R): -0.459 0.644 ----- -0.255 2.187 0.059 RESID 12 (L): -1.110 0.065 ----- -0.644 -1.202 -0.039 RESID 13 (L): 4.594 0.139 ----- 1.115 3.949 0.786 RESID 14 (T): 2.961 0.919 ----- ----- ----- -0.071 RESID 16 (S): ----- -0.461 ----- ----- -3.144 ----- RESID 17 (Q): -3.719 0.012 ----- -0.835 0.642 -1.012 RESID 18 (F): 3.882 ----- ----- 1.061 -0.176 0.028 RESID 19 (T): 1.197 -0.396 ----- 1.859 -0.490 0.937 RESID 20 (F): -4.030 -0.217 ----- ----- 0.037 -0.456 RESID 21 (V): -0.025 -0.622 ----- 2.531 -0.210 -1.258 RESID 22 (F): -3.594 -0.347 ----- ----- -1.200 0.243 RESID 23 (Q): -1.738 0.077 ----- 0.531 -0.082 0.444 RESID 24 (Q): -2.716 -0.307 ----- 1.534 -1.122 -1.468 RESID 25 (P): ----- 0.365 ----- 0.987 -0.586 ----- RESID 26 (Q): -1.072 ----- ----- 0.847 2.294 1.075 RESID 27 (R): -2.121 0.995 ----- -0.208 4.557 0.394 RESID 28 (A): -5.861 -0.305 ----- ----- 0.045 -0.758 RESID 29 (G): -0.063 ----- ----- 1.948 ----- 0.005 RESID 30 (T): 0.798 -0.060 ----- ----- ----- 0.859 RESID 31 (P): ----- -0.241 ----- 1.091 -0.915 ----- RESID 32 (Q): -6.788 -0.200 ----- 2.071 -1.244 -0.116 RESID 33 (I): -1.241 ----- ----- 0.672 3.507 -0.481 RESID 34 (T): -3.981 -0.075 ----- -0.296 2.348 -0.016 RESID 35 (I): -5.166 0.631 ----- 0.761 1.794 -0.194 RESID 36 (L): 3.153 0.591 ----- -0.430 1.917 0.401 RESID 37 (G): -3.488 ----- ----- 1.045 ----- 0.581 RESID 38 (R): -1.967 -0.018 ----- 1.769 1.813 -0.005 RESID 39 (L): 5.120 ----- ----- ----- -0.141 0.781 RESID 40 (N): -4.297 ----- ----- -0.028 0.181 -0.188 RESID 41 (S): -5.974 0.064 ----- ----- 1.207 -0.046 RESID 42 (L): 1.131 -0.080 ----- 0.319 1.058 1.021 RESID 43 (G): -3.343 ----- ----- -0.685 ----- 0.713 RESID 44 (H): -6.455 0.289 ----- ----- ----- -1.031 RESID 45 (P): ----- 0.911 ----- 0.194 1.514 ----- RESID 46 (R): -5.365 0.428 ----- 2.136 3.680 1.121 RESID 47 (I): -3.423 0.944 ----- -0.620 0.550 0.552 RESID 48 (G): -0.853 ----- ----- 0.148 ----- 0.148 RESID 49 (L): -3.509 0.836 ----- -0.535 3.450 0.564 RESID 50 (T): -4.291 -0.011 ----- ----- ----- 0.205 RESID 51 (V): ----- -0.274 ----- 1.304 -1.777 ----- RESID 52 (A): 2.047 ----- ----- ----- -1.800 0.867 RESID 53 (K): 3.879 -0.198 ----- 0.744 0.460 0.075 RESID 54 (K): -2.023 -0.327 ----- 0.746 -0.783 0.183 RESID 55 (N): -1.318 0.068 ----- -0.456 -1.452 -0.421 RESID 56 (V): 0.338 -0.432 ----- 0.297 0.405 -0.379 RESID 57 (R): -1.210 -0.494 ----- 2.193 -0.692 -1.100 RESID 58 (R): -3.393 0.087 ----- ----- ----- -0.660 RESID 60 (H): -0.198 0.150 ----- 0.180 0.067 -1.145 RESID 61 (E): -0.107 0.472 ----- -1.728 0.207 -1.004 RESID 62 (R): 1.381 -0.394 ----- 2.913 -0.123 -0.309 RESID 63 (N): -3.259 -0.134 ----- -0.302 -0.737 0.087 RESID 64 (R): 1.765 0.171 ----- 0.688 0.907 -0.166 RESID 65 (I): 0.026 -0.299 ----- 1.981 0.809 -0.202 RESID 66 (K): 0.939 -0.384 ----- 0.639 0.125 0.929 RESID 67 (R): 0.035 -0.082 ----- 0.942 0.011 0.471 RESID 68 (L): -1.006 -0.104 ----- 0.290 0.122 0.690 RESID 69 (T): 5.496 ----- ----- 2.256 ----- 0.543 RESID 70 (R): 1.548 ----- ----- 2.191 -0.312 -0.136 RESID 71 (E): 0.926 0.126 ----- 0.404 -0.383 0.593 RESID 72 (S): 0.291 -0.077 ----- 0.407 0.190 0.742 RESID 73 (F): 5.092 -1.459 ----- ----- 1.145 0.108 RESID 74 (R): -1.188 -0.672 ----- 2.139 -1.958 0.984 RESID 75 (L): -3.336 -0.119 ----- 1.001 0.080 -0.516 RESID 76 (R): -3.787 0.061 ----- 0.524 3.636 -0.719 RESID 77 (Q): 0.685 ----- ----- 1.498 0.319 -0.473 RESID 78 (H): -2.490 -0.190 ----- 0.525 0.521 -0.128 RESID 79 (E): -0.541 -0.155 ----- -0.203 -0.071 -0.097 RESID 80 (L): 3.503 -0.266 ----- ----- ----- -0.538 RESID 81 (P): ----- -0.075 ----- -0.178 -0.347 ----- RESID 82 (A): -1.702 -0.793 ----- ----- -1.938 -0.074 RESID 83 (M): 4.689 -0.253 ----- -0.361 -0.338 0.506 RESID 84 (D): 0.552 0.101 ----- -1.987 1.145 0.039 RESID 85 (F): -3.478 1.503 ----- ----- 3.515 -0.067 RESID 86 (V): -4.791 0.119 ----- -0.330 2.167 1.225 RESID 87 (V): -2.183 0.090 ----- 0.026 -0.887 0.168 RESID 88 (V): -1.118 0.387 ----- -0.415 1.815 0.269 RESID 89 (A): -3.999 -0.056 ----- ----- 1.111 -0.486 RESID 90 (K): -1.913 0.025 ----- 0.635 -0.440 -0.199 RESID 91 (K): -0.689 -0.022 ----- 1.357 0.677 -0.387 RESID 92 (G): 0.517 ----- ----- -0.209 ----- 0.460 RESID 93 (V): 3.042 -0.025 ----- -1.176 -0.828 0.849 RESID 94 (A): 2.116 -0.049 ----- ----- -0.268 -0.200 RESID 95 (D): -4.669 -0.137 ----- 0.562 -1.239 -0.344 RESID 96 (L): -1.133 0.328 ----- -1.202 0.267 -0.353 RESID 97 (D): -0.287 0.015 ----- -1.341 -2.557 0.167 RESID 98 (N): -1.972 -0.263 ----- 0.757 -1.705 -0.030 RESID 99 (R): 2.835 -0.041 ----- 0.391 -0.545 -0.398 RESID 100 (A): -0.687 0.002 ----- 0.815 0.616 0.676 RESID 101 (L): 4.967 -0.150 ----- 0.412 0.128 0.869 RESID 102 (S): -0.667 0.063 ----- ----- 0.007 0.850 RESID 103 (E): 4.097 -0.063 ----- 2.916 0.373 0.734 RESID 104 (A): 3.090 -0.300 ----- 1.761 -2.709 0.753 RESID 105 (L): -4.423 -0.174 ----- 0.341 0.146 -0.047 RESID 106 (E): 1.448 0.497 ----- 1.786 0.158 0.188 RESID 107 (K): -1.728 -0.220 ----- 2.273 0.786 0.086 RESID 108 (L): 0.137 -0.222 ----- 0.137 1.576 0.456 RESID 109 (W): 2.083 ----- ----- 0.647 2.841 1.583 RESID 110 (R): -0.795 0.091 ----- 0.000 -0.360 0.777 RESID 111 (R): 2.008 -0.002 ----- 0.749 -0.752 0.243 RESID 112 (H): -1.839 -0.039 ----- 1.214 1.991 -0.340 RESID 113 (C): 1.919 -0.067 ----- 2.589 -0.620 -0.314 RESID 114 (R): 0.402 -0.184 ----- 0.751 -0.033 0.563 RESID 115 (L): 0.344 -0.030 ----- -0.437 0.047 0.214 RESID 116 (A): 0.396 0.113 ----- ----- 0.125 0.364 RESID 117 (R): -0.899 -0.089 ----- 1.556 0.262 0.145 RESID 118 (G): 0.620 ----- ----- 1.143 ----- 0.639 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 106 Average Difference: 0.437 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 108 Average Difference: -0.011 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 92 Average Difference: -0.543 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.491 ppm Count: 100 Average Difference: -0.293 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 106 Average Difference: -0.143 +/- 0.624 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.074 1.117 RESID 3 (K): CB 32.966 32.966 34.036 -1.070 RESID 4 (L): N 125.667 125.667 120.210 5.457 RESID 4 (L): HA 4.387 4.387 4.091 0.296 RESID 4 (L): CA 54.667 54.667 55.633 -0.966 RESID 4 (L): CB 42.618 42.618 41.640 0.978 RESID 4 (L): H 8.498 8.498 8.151 0.347 RESID 5 (A): N 126.419 126.419 118.333 8.086 RESID 5 (A): HA 4.371 4.371 4.485 -0.114 RESID 5 (A): CB 19.337 19.337 20.965 -1.628 RESID 5 (A): H 8.435 8.435 7.037 1.398 RESID 6 (F): N 124.718 124.718 119.160 5.558 RESID 6 (F): H 8.714 8.714 8.300 0.414 RESID 7 (P): HA 4.236 4.236 4.742 -0.506 RESID 7 (P): CA 63.736 63.736 62.495 1.241 RESID 7 (P): CB 32.402 32.402 32.798 -0.396 RESID 8 (R): N 124.351 124.351 121.799 2.552 RESID 8 (R): HA 3.784 3.784 4.242 -0.458 RESID 8 (R): CA 59.972 59.972 58.219 1.753 RESID 8 (R): CB 30.256 30.256 30.257 -0.001 RESID 8 (R): H 8.650 8.650 8.707 -0.057 RESID 9 (E): N 117.015 117.015 120.949 -3.934 RESID 9 (E): HA 4.241 4.241 4.268 -0.027 RESID 9 (E): CA 58.536 58.536 56.290 2.246 RESID 9 (E): CB 28.286 28.286 28.645 -0.359 RESID 9 (E): H 9.522 9.522 8.403 1.119 RESID 10 (L): N 116.269 116.269 122.480 -6.211 RESID 10 (L): HA 4.682 4.682 4.388 0.294 RESID 10 (L): CA 54.324 54.324 56.210 -1.886 RESID 10 (L): CB 42.305 42.305 44.256 -1.951 RESID 10 (L): H 7.285 7.285 8.238 -0.953 RESID 11 (R): N 116.982 116.982 119.133 -2.151 RESID 11 (R): HA 5.045 5.045 4.490 0.555 RESID 11 (R): CA 55.671 55.671 55.118 0.553 RESID 11 (R): CB 32.827 32.827 32.480 0.346 RESID 11 (R): H 7.618 7.618 7.690 -0.072 RESID 12 (L): N 119.127 119.127 124.788 -5.661 RESID 12 (L): HA 4.329 4.329 4.403 -0.074 RESID 12 (L): CA 54.115 54.115 55.002 -0.887 RESID 12 (L): CB 41.683 41.683 41.867 -0.184 RESID 12 (L): H 7.289 7.289 8.573 -1.284 RESID 13 (L): N 123.181 123.181 128.122 -4.941 RESID 13 (L): HA 4.747 4.747 4.574 0.173 RESID 13 (L): CA 56.190 56.190 54.767 1.423 RESID 13 (L): CB 46.234 46.234 41.221 5.013 RESID 13 (L): H 8.816 8.816 8.560 0.256 RESID 14 (T): N 111.810 111.810 119.894 -8.084 RESID 14 (T): HA 5.104 5.104 4.739 0.365 RESID 14 (T): H 8.321 8.321 8.083 0.238 RESID 16 (S): HA 4.282 4.282 4.544 -0.262 RESID 16 (S): CB 62.228 62.228 62.663 -0.435 RESID 17 (Q): N 122.336 122.336 126.338 -4.002 RESID 17 (Q): HA 4.078 4.078 4.090 -0.012 RESID 17 (Q): CA 58.122 58.122 58.978 -0.856 RESID 17 (Q): CB 29.103 29.103 28.886 0.217 RESID 17 (Q): H 7.967 7.967 8.423 -0.456 RESID 18 (F): N 119.658 119.658 118.765 0.893 RESID 18 (F): CA 61.640 61.640 61.208 0.432 RESID 18 (F): CB 38.490 38.490 38.766 -0.275 RESID 18 (F): H 7.733 7.733 8.609 -0.876 RESID 19 (T): N 116.141 116.141 114.878 1.263 RESID 19 (T): HA 3.911 3.911 3.989 -0.078 RESID 19 (T): CA 67.058 67.058 65.343 1.715 RESID 19 (T): CB 68.790 68.790 68.859 -0.069 RESID 19 (T): H 8.622 8.622 7.774 0.848 RESID 20 (F): N 119.904 119.904 121.539 -1.635 RESID 20 (F): HA 4.149 4.149 4.461 -0.312 RESID 20 (F): CB 39.260 39.260 39.929 -0.669 RESID 20 (F): H 7.728 7.728 7.432 0.296 RESID 21 (V): N 117.896 117.896 118.508 -0.612 RESID 21 (V): HA 3.082 3.082 3.676 -0.594 RESID 21 (V): CA 66.336 66.336 64.319 2.017 RESID 21 (V): CB 31.589 31.589 31.951 -0.362 RESID 21 (V): H 6.861 6.861 8.621 -1.760 RESID 22 (F): N 114.352 114.352 116.863 -2.511 RESID 22 (F): HA 4.011 4.011 4.123 -0.112 RESID 22 (F): CB 38.585 38.585 39.170 -0.585 RESID 22 (F): H 7.653 7.653 7.471 0.182 RESID 23 (Q): N 116.245 116.245 117.591 -1.346 RESID 23 (Q): HA 4.033 4.033 4.025 0.008 RESID 23 (Q): CA 58.415 58.415 57.111 1.304 RESID 23 (Q): CB 28.950 28.950 29.216 -0.266 RESID 23 (Q): H 7.928 7.928 7.417 0.511 RESID 24 (Q): N 114.087 114.087 117.482 -3.395 RESID 24 (Q): HA 4.425 4.425 4.782 -0.357 RESID 24 (Q): CA 54.691 54.691 53.148 1.543 RESID 24 (Q): CB 29.457 29.457 31.263 -1.806 RESID 24 (Q): H 6.731 6.731 7.420 -0.689 RESID 25 (P): HA 5.028 5.028 4.750 0.278 RESID 25 (P): CA 63.179 63.179 61.736 1.443 RESID 25 (P): CB 32.577 32.577 33.587 -1.010 RESID 26 (Q): N 120.107 120.107 120.872 -0.765 RESID 26 (Q): CA 55.279 55.279 54.210 1.069 RESID 26 (Q): CB 30.556 30.556 27.927 2.630 RESID 26 (Q): H 9.622 9.622 8.475 1.147 RESID 27 (R): N 125.712 125.712 127.516 -1.804 RESID 27 (R): HA 5.220 5.220 4.437 0.783 RESID 27 (R): CA 56.125 56.125 55.983 0.142 RESID 27 (R): CB 34.641 34.641 29.881 4.760 RESID 27 (R): H 9.068 9.068 8.597 0.471 RESID 28 (A): N 123.402 123.402 128.312 -4.910 RESID 28 (A): HA 4.514 4.514 4.873 -0.359 RESID 28 (A): CB 21.919 21.919 22.109 -0.190 RESID 28 (A): H 8.102 8.102 8.975 -0.873 RESID 29 (G): N 109.532 109.532 106.236 3.296 RESID 29 (G): CA 46.884 46.884 44.764 2.120 RESID 29 (G): H 8.572 8.572 8.427 0.145 RESID 30 (T): N 113.168 113.168 111.859 1.309 RESID 30 (T): HA 4.953 4.953 4.953 -0.000 RESID 30 (T): H 9.199 9.199 8.576 0.623 RESID 31 (P): HA 4.297 4.297 4.452 -0.155 RESID 31 (P): CA 65.511 65.511 64.929 0.582 RESID 31 (P): CB 30.983 30.983 32.066 -1.083 RESID 32 (Q): N 110.281 110.281 114.961 -4.680 RESID 32 (Q): HA 4.195 4.195 4.305 -0.110 RESID 32 (Q): CA 58.478 58.478 57.255 1.223 RESID 32 (Q): CB 28.996 28.996 29.431 -0.435 RESID 32 (Q): H 7.403 7.403 8.282 -0.879 RESID 33 (I): N 118.254 118.254 118.007 0.247 RESID 33 (I): CA 60.240 60.240 60.254 -0.014 RESID 33 (I): CB 42.791 42.791 40.979 1.812 RESID 33 (I): H 7.353 7.353 7.449 -0.096 RESID 34 (T): N 122.650 122.650 125.948 -3.298 RESID 34 (T): HA 4.946 4.946 4.892 0.054 RESID 34 (T): CA 61.792 61.792 62.027 -0.235 RESID 34 (T): CB 71.752 71.752 70.057 1.695 RESID 34 (T): H 8.787 8.787 9.012 -0.225 RESID 35 (I): N 123.778 123.778 127.428 -3.650 RESID 35 (I): HA 5.161 5.161 4.476 0.685 RESID 35 (I): CA 61.713 61.713 60.424 1.289 RESID 35 (I): CB 40.043 40.043 39.703 0.340 RESID 35 (I): H 9.109 9.109 9.052 0.057 RESID 36 (L): N 132.558 132.558 129.643 2.915 RESID 36 (L): HA 5.634 5.634 4.712 0.922 RESID 36 (L): CA 53.244 53.244 54.101 -0.857 RESID 36 (L): CB 44.498 44.498 42.130 2.368 RESID 36 (L): H 9.500 9.500 9.263 0.237 RESID 37 (G): N 106.940 106.940 111.442 -4.502 RESID 37 (G): CA 45.258 45.258 44.225 1.033 RESID 37 (G): H 9.058 9.058 8.578 0.480 RESID 38 (R): N 121.378 121.378 122.175 -0.797 RESID 38 (R): HA 4.652 4.652 4.831 -0.179 RESID 38 (R): CA 56.285 56.285 54.545 1.740 RESID 38 (R): CB 35.176 35.176 35.572 -0.396 RESID 38 (R): H 8.384 8.384 8.524 -0.140 RESID 39 (L): N 129.596 129.596 118.896 10.700 RESID 39 (L): CB 42.472 42.472 44.261 -1.790 RESID 39 (L): H 9.030 9.030 8.484 0.546 RESID 40 (N): N 119.921 119.921 120.229 -0.308 RESID 40 (N): CA 51.546 51.546 53.011 -1.465 RESID 40 (N): CB 41.088 41.088 41.407 -0.319 RESID 40 (N): H 8.186 8.186 8.354 -0.168 RESID 41 (S): N 112.600 112.600 120.874 -8.274 RESID 41 (S): HA 4.484 4.484 4.478 0.006 RESID 41 (S): CB 62.949 62.949 61.975 0.974 RESID 41 (S): H 8.646 8.646 8.701 -0.055 RESID 42 (L): N 120.612 120.612 128.633 -8.021 RESID 42 (L): HA 4.334 4.334 4.546 -0.212 RESID 42 (L): CA 54.828 54.828 53.731 1.097 RESID 42 (L): CB 43.713 43.713 42.972 0.741 RESID 42 (L): H 8.538 8.538 7.977 0.561 RESID 43 (G): N 105.922 105.922 109.017 -3.095 RESID 43 (G): CA 45.271 45.271 45.449 -0.178 RESID 43 (G): H 8.317 8.317 8.574 -0.257 RESID 44 (H): N 114.144 114.144 122.711 -8.567 RESID 44 (H): HA 5.065 5.065 4.927 0.138 RESID 44 (H): H 7.145 7.145 8.183 -1.038 RESID 45 (P): HA 5.403 5.403 4.527 0.876 RESID 45 (P): CA 62.561 62.561 62.270 0.291 RESID 45 (P): CB 33.097 33.097 33.094 0.003 RESID 46 (R): N 116.294 116.294 117.929 -1.635 RESID 46 (R): HA 5.156 5.156 4.654 0.502 RESID 46 (R): CA 56.154 56.154 54.866 1.288 RESID 46 (R): CB 37.970 37.970 33.154 4.816 RESID 46 (R): H 8.919 8.919 8.349 0.570 RESID 47 (I): N 117.069 117.069 121.254 -4.185 RESID 47 (I): HA 5.684 5.684 4.283 1.401 RESID 47 (I): CA 58.820 58.820 59.790 -0.970 RESID 47 (I): CB 41.712 41.712 39.815 1.897 RESID 47 (I): H 9.106 9.106 8.376 0.730 RESID 48 (G): N 116.903 116.903 117.157 -0.254 RESID 48 (G): CA 44.529 44.529 44.518 0.011 RESID 48 (G): H 9.276 9.276 8.830 0.446 RESID 49 (L): N 123.729 123.729 127.602 -3.873 RESID 49 (L): HA 5.441 5.441 4.955 0.486 RESID 49 (L): CA 54.362 54.362 54.677 -0.315 RESID 49 (L): CB 45.545 45.545 44.006 1.539 RESID 49 (L): H 8.957 8.957 8.476 0.481 RESID 50 (T): N 120.870 120.870 124.334 -3.464 RESID 50 (T): HA 4.616 4.616 4.511 0.105 RESID 50 (T): H 9.419 9.419 9.281 0.138 RESID 51 (V): HA 4.356 4.356 4.187 0.169 RESID 51 (V): CA 60.110 60.110 60.559 -0.449 RESID 51 (V): CB 32.291 32.291 31.586 0.705 RESID 52 (A): N 129.415 129.415 130.743 -1.328 RESID 52 (A): CB 19.312 19.312 19.713 -0.401 RESID 52 (A): H 9.046 9.046 8.593 0.453 RESID 53 (K): N 125.023 125.023 124.348 0.675 RESID 53 (K): HA 4.089 4.089 4.448 -0.359 RESID 53 (K): CA 58.735 58.735 57.534 1.201 RESID 53 (K): CB 32.096 32.096 32.286 -0.190 RESID 53 (K): H 8.811 8.811 8.805 0.006 RESID 54 (K): N 114.126 114.126 115.028 -0.902 RESID 54 (K): HA 4.041 4.041 4.315 -0.274 RESID 54 (K): CA 57.953 57.953 57.807 0.146 RESID 54 (K): CB 31.930 31.930 32.428 -0.498 RESID 54 (K): H 8.073 8.073 7.910 0.163 RESID 55 (N): N 115.234 115.234 117.068 -1.834 RESID 55 (N): HA 4.858 4.858 4.803 0.055 RESID 55 (N): CA 53.777 53.777 53.801 -0.024 RESID 55 (N): CB 39.529 39.529 40.509 -0.980 RESID 55 (N): H 7.434 7.434 7.872 -0.438 RESID 56 (V): N 121.000 121.000 122.975 -1.975 RESID 56 (V): HA 4.173 4.173 4.321 -0.148 RESID 56 (V): CA 61.761 61.761 61.665 0.096 RESID 56 (V): CB 33.033 33.033 31.656 1.377 RESID 56 (V): H 7.764 7.764 8.443 -0.679 RESID 57 (R): N 125.781 125.781 124.800 0.981 RESID 57 (R): HA 4.200 4.200 4.456 -0.256 RESID 57 (R): CA 58.646 58.646 55.917 2.729 RESID 57 (R): CB 31.004 31.004 29.904 1.100 RESID 57 (R): H 8.441 8.441 8.543 -0.102 RESID 58 (R): N 118.159 118.159 119.639 -1.480 RESID 58 (R): HA 4.594 4.594 4.773 -0.179 RESID 58 (R): H 8.250 8.250 7.511 0.739 RESID 60 (H): N 116.957 116.957 116.276 0.681 RESID 60 (H): HA 4.435 4.435 4.639 -0.204 RESID 60 (H): CA 59.605 59.605 58.583 1.022 RESID 60 (H): CB 29.947 29.947 30.145 -0.198 RESID 60 (H): H 7.600 7.600 8.622 -1.022 RESID 61 (E): N 119.542 119.542 121.346 -1.804 RESID 61 (E): HA 4.429 4.429 4.240 0.189 RESID 61 (E): CA 57.628 57.628 58.883 -1.255 RESID 61 (E): CB 29.805 29.805 28.688 1.117 RESID 61 (E): H 6.702 6.702 8.912 -2.210 RESID 62 (R): N 120.227 120.227 118.995 1.232 RESID 62 (R): HA 3.733 3.733 4.136 -0.403 RESID 62 (R): CA 61.531 61.531 58.850 2.681 RESID 62 (R): CB 29.612 29.612 29.688 -0.076 RESID 62 (R): H 7.951 7.951 8.429 -0.478 RESID 63 (N): N 116.757 116.757 117.971 -1.214 RESID 63 (N): HA 4.434 4.434 4.540 -0.106 RESID 63 (N): CA 56.208 56.208 55.734 0.474 RESID 63 (N): CB 37.825 37.825 37.786 0.039 RESID 63 (N): H 8.365 8.365 7.723 0.642 RESID 64 (R): N 123.093 123.093 120.956 2.137 RESID 64 (R): HA 4.056 4.056 4.102 -0.046 RESID 64 (R): CA 60.138 60.138 58.843 1.295 RESID 64 (R): CB 30.832 30.832 29.651 1.181 RESID 64 (R): H 7.770 7.770 7.676 0.094 RESID 65 (I): N 117.911 117.911 119.538 -1.627 RESID 65 (I): HA 3.525 3.525 3.827 -0.302 RESID 65 (I): CA 64.715 64.715 63.725 0.990 RESID 65 (I): CB 37.645 37.645 36.643 1.002 RESID 65 (I): H 8.121 8.121 7.802 0.319 RESID 66 (K): N 122.635 122.635 121.093 1.542 RESID 66 (K): HA 3.771 3.771 4.041 -0.270 RESID 66 (K): CA 60.935 60.935 59.654 1.281 RESID 66 (K): CB 32.424 32.424 32.436 -0.012 RESID 66 (K): H 8.337 8.337 7.757 0.580 RESID 67 (R): N 119.137 119.137 119.607 -0.470 RESID 67 (R): HA 4.008 4.008 4.167 -0.159 RESID 67 (R): CA 59.989 59.989 59.022 0.967 RESID 67 (R): CB 30.035 30.035 30.440 -0.405 RESID 67 (R): H 8.257 8.257 8.349 -0.092 RESID 68 (L): N 119.084 119.084 121.347 -2.263 RESID 68 (L): HA 4.108 4.108 4.121 -0.013 RESID 68 (L): CA 58.022 58.022 58.432 -0.410 RESID 68 (L): CB 41.602 41.602 41.378 0.224 RESID 68 (L): H 8.427 8.427 8.618 -0.191 RESID 69 (T): N 118.019 118.019 111.995 6.024 RESID 69 (T): CA 67.701 67.701 65.634 2.067 RESID 69 (T): H 8.433 8.433 7.926 0.507 RESID 70 (R): N 122.713 122.713 121.144 1.569 RESID 70 (R): CA 61.410 61.410 59.504 1.907 RESID 70 (R): CB 30.050 30.050 30.095 -0.045 RESID 70 (R): H 8.346 8.346 7.648 0.698 RESID 71 (E): N 118.890 118.890 120.111 -1.221 RESID 71 (E): HA 4.266 4.266 4.085 0.181 RESID 71 (E): CA 59.481 59.481 59.580 -0.099 RESID 71 (E): CB 29.316 29.316 29.822 -0.506 RESID 71 (E): H 8.334 8.334 8.409 -0.075 RESID 72 (S): N 114.922 114.922 115.731 -0.809 RESID 72 (S): HA 4.243 4.243 4.096 0.147 RESID 72 (S): CA 61.292 61.292 61.599 -0.307 RESID 72 (S): CB 63.065 63.065 63.032 0.032 RESID 72 (S): H 8.205 8.205 8.178 0.027 RESID 73 (F): N 122.665 122.665 123.723 -1.058 RESID 73 (F): HA 3.109 3.109 4.047 -0.938 RESID 73 (F): CB 39.535 39.535 39.196 0.339 RESID 73 (F): H 7.788 7.788 8.282 -0.494 RESID 74 (R): N 119.417 119.417 118.038 1.379 RESID 74 (R): HA 3.897 3.897 4.176 -0.279 RESID 74 (R): CA 59.201 59.201 57.466 1.735 RESID 74 (R): CB 29.981 29.981 30.461 -0.480 RESID 74 (R): H 8.580 8.580 7.512 1.068 RESID 75 (L): N 117.144 117.144 121.603 -4.459 RESID 75 (L): HA 4.096 4.096 4.003 0.093 RESID 75 (L): CA 57.217 57.217 57.001 0.216 RESID 75 (L): CB 42.788 42.788 42.184 0.604 RESID 75 (L): H 7.903 7.903 7.857 0.046 RESID 76 (R): N 113.888 113.888 114.188 -0.300 RESID 76 (R): HA 4.423 4.423 4.154 0.269 RESID 76 (R): CA 54.487 54.487 52.871 1.616 RESID 76 (R): CB 31.867 31.867 27.736 4.131 RESID 76 (R): H 6.736 6.736 7.234 -0.498 RESID 77 (Q): N 120.009 120.009 118.454 1.555 RESID 77 (Q): CA 60.256 60.256 57.025 3.231 RESID 77 (Q): CB 28.588 28.588 27.904 0.684 RESID 77 (Q): H 7.273 7.273 6.992 0.281 RESID 78 (H): N 114.954 114.954 115.316 -0.362 RESID 78 (H): HA 4.445 4.445 4.523 -0.078 RESID 78 (H): CA 57.800 57.800 57.769 0.031 RESID 78 (H): CB 29.402 29.402 30.195 -0.793 RESID 78 (H): H 8.389 8.389 7.895 0.494 RESID 79 (E): N 118.231 118.231 119.107 -0.876 RESID 79 (E): HA 4.407 4.407 4.601 -0.194 RESID 79 (E): CA 55.392 55.392 56.199 -0.807 RESID 79 (E): CB 31.296 31.296 31.733 -0.438 RESID 79 (E): H 7.717 7.717 7.667 0.050 RESID 80 (L): N 119.751 119.751 122.829 -3.078 RESID 80 (L): HA 4.554 4.554 4.970 -0.416 RESID 80 (L): H 6.859 6.859 7.827 -0.968 RESID 81 (P): HA 4.571 4.571 4.457 0.114 RESID 81 (P): CA 61.725 61.725 63.086 -1.361 RESID 81 (P): CB 32.332 32.332 32.247 0.085 RESID 82 (A): N 122.525 122.525 127.928 -5.403 RESID 82 (A): HA 3.758 3.758 4.342 -0.584 RESID 82 (A): CB 15.908 15.908 17.930 -2.022 RESID 82 (A): H 8.425 8.425 8.418 0.007 RESID 83 (M): N 122.963 122.963 118.019 4.944 RESID 83 (M): HA 4.387 4.387 4.785 -0.398 RESID 83 (M): CA 54.002 54.002 54.284 -0.282 RESID 83 (M): CB 35.655 35.655 35.781 -0.126 RESID 83 (M): H 7.851 7.851 7.886 -0.035 RESID 84 (D): N 121.733 121.733 120.325 1.408 RESID 84 (D): HA 4.752 4.752 4.889 -0.137 RESID 84 (D): CA 53.638 53.638 54.072 -0.434 RESID 84 (D): CB 41.990 41.990 42.376 -0.386 RESID 84 (D): H 8.393 8.393 8.230 0.163 RESID 85 (F): N 121.368 121.368 120.374 0.994 RESID 85 (F): HA 5.956 5.956 4.803 1.153 RESID 85 (F): CB 42.080 42.080 43.463 -1.383 RESID 85 (F): H 8.849 8.849 7.732 1.117 RESID 86 (V): N 120.431 120.431 123.039 -2.608 RESID 86 (V): HA 4.616 4.616 4.492 0.124 RESID 86 (V): CA 60.874 60.874 61.822 -0.947 RESID 86 (V): CB 34.882 34.882 31.829 3.053 RESID 86 (V): H 9.407 9.407 8.953 0.454 RESID 87 (V): N 127.860 127.860 128.763 -0.903 RESID 87 (V): HA 4.617 4.617 4.625 -0.008 RESID 87 (V): CA 61.420 61.420 61.730 -0.310 RESID 87 (V): CB 32.122 32.122 33.180 -1.058 RESID 87 (V): H 8.843 8.843 9.045 -0.202 RESID 88 (V): N 128.150 128.150 127.153 0.997 RESID 88 (V): HA 4.655 4.655 4.749 -0.094 RESID 88 (V): CA 61.265 61.265 60.183 1.082 RESID 88 (V): CB 33.439 33.439 34.748 -1.309 RESID 88 (V): H 9.538 9.538 9.283 0.255 RESID 89 (A): N 128.337 128.337 130.731 -2.394 RESID 89 (A): HA 4.604 4.604 4.545 0.059 RESID 89 (A): CB 20.871 20.871 19.910 0.961 RESID 89 (A): H 8.170 8.170 8.791 -0.621 RESID 90 (K): N 123.110 123.110 124.956 -1.846 RESID 90 (K): HA 4.477 4.477 4.540 -0.063 RESID 90 (K): CA 55.110 55.110 54.169 0.941 RESID 90 (K): CB 33.455 33.455 34.178 -0.723 RESID 90 (K): H 8.231 8.231 8.005 0.226 RESID 91 (K): N 119.291 119.291 120.597 -1.306 RESID 91 (K): HA 4.048 4.048 4.351 -0.303 RESID 91 (K): CA 59.171 59.171 56.751 2.420 RESID 91 (K): CB 32.219 32.219 29.965 2.254 RESID 91 (K): H 8.162 8.162 8.749 -0.587 RESID 92 (G): N 112.991 112.991 108.550 4.441 RESID 92 (G): CA 45.136 45.136 45.911 -0.775 RESID 92 (G): H 8.783 8.783 8.305 0.478 RESID 93 (V): N 122.937 122.937 118.890 4.047 RESID 93 (V): HA 3.730 3.730 4.301 -0.571 RESID 93 (V): CA 64.911 64.911 61.254 3.657 RESID 93 (V): CB 29.998 29.998 32.789 -2.791 RESID 93 (V): H 8.363 8.363 7.402 0.961 RESID 94 (A): N 119.882 119.882 121.200 -1.318 RESID 94 (A): HA 4.096 4.096 4.228 -0.132 RESID 94 (A): CB 18.669 18.669 19.013 -0.344 RESID 94 (A): H 7.960 7.960 7.937 0.023 RESID 95 (D): N 114.705 114.705 119.268 -4.563 RESID 95 (D): HA 4.492 4.492 4.763 -0.271 RESID 95 (D): CA 54.861 54.861 53.536 1.325 RESID 95 (D): CB 40.883 40.883 41.406 -0.523 RESID 95 (D): H 7.360 7.360 8.016 -0.656 RESID 96 (L): N 120.424 120.424 120.938 -0.514 RESID 96 (L): HA 4.458 4.458 4.793 -0.335 RESID 96 (L): CA 54.357 54.357 53.766 0.591 RESID 96 (L): CB 42.433 42.433 43.877 -1.444 RESID 96 (L): H 7.389 7.389 8.140 -0.751 RESID 97 (D): N 123.018 123.018 120.183 2.835 RESID 97 (D): HA 4.530 4.530 4.702 -0.172 RESID 97 (D): CA 52.835 52.835 52.632 0.203 RESID 97 (D): CB 40.502 40.502 42.757 -2.255 RESID 97 (D): H 8.473 8.473 8.313 0.160 RESID 98 (N): N 117.692 117.692 119.586 -1.894 RESID 98 (N): HA 4.136 4.136 4.440 -0.304 RESID 98 (N): CA 56.865 56.865 55.814 1.051 RESID 98 (N): CB 36.940 36.940 38.514 -1.573 RESID 98 (N): H 8.651 8.651 8.695 -0.044 RESID 99 (R): N 120.819 120.819 119.183 1.636 RESID 99 (R): HA 4.053 4.053 4.391 -0.338 RESID 99 (R): CA 59.498 59.498 58.145 1.353 RESID 99 (R): CB 29.317 29.317 30.992 -1.675 RESID 99 (R): H 8.191 8.191 9.058 -0.867 RESID 100 (A): N 122.928 122.928 122.888 0.040 RESID 100 (A): HA 4.151 4.151 4.087 0.064 RESID 100 (A): CA 55.049 55.049 54.998 0.051 RESID 100 (A): CB 18.997 18.997 18.120 0.877 RESID 100 (A): H 8.524 8.524 7.785 0.739 RESID 101 (L): N 120.795 120.795 114.961 5.834 RESID 101 (L): HA 4.098 4.098 4.228 -0.130 RESID 101 (L): CA 58.235 58.235 57.885 0.351 RESID 101 (L): CB 41.509 41.509 41.151 0.358 RESID 101 (L): H 8.961 8.961 7.804 1.157 RESID 102 (S): N 115.314 115.314 116.259 -0.945 RESID 102 (S): HA 4.123 4.123 4.267 -0.144 RESID 102 (S): CB 62.761 62.761 63.119 -0.358 RESID 102 (S): H 8.459 8.459 7.846 0.613 RESID 103 (E): N 122.468 122.468 121.609 0.859 RESID 103 (E): HA 4.130 4.130 4.127 0.003 RESID 103 (E): CA 59.468 59.468 58.943 0.525 RESID 103 (E): CB 29.528 29.528 29.406 0.122 RESID 103 (E): H 8.492 8.492 8.286 0.206 RESID 104 (A): N 123.159 123.159 121.163 1.996 RESID 104 (A): HA 4.090 4.090 4.251 -0.161 RESID 104 (A): CA 55.242 55.242 54.281 0.961 RESID 104 (A): CB 17.827 17.827 18.387 -0.560 RESID 104 (A): H 8.074 8.074 8.098 -0.024 RESID 105 (L): N 116.602 116.602 120.097 -3.495 RESID 105 (L): HA 3.552 3.552 4.009 -0.457 RESID 105 (L): CA 58.404 58.404 57.892 0.512 RESID 105 (L): CB 41.619 41.619 42.143 -0.524 RESID 105 (L): H 8.318 8.318 7.649 0.669 RESID 106 (E): N 117.564 117.564 117.274 0.290 RESID 106 (E): HA 4.232 4.232 4.210 0.022 RESID 106 (E): CA 60.416 60.416 59.335 1.081 RESID 106 (E): CB 28.925 28.925 28.885 0.040 RESID 106 (E): H 8.009 8.009 7.949 0.060 RESID 107 (K): N 117.286 117.286 119.694 -2.408 RESID 107 (K): HA 3.974 3.974 4.196 -0.222 RESID 107 (K): CA 59.907 59.907 57.913 1.994 RESID 107 (K): CB 32.381 32.381 31.646 0.735 RESID 107 (K): H 7.787 7.787 7.323 0.464 RESID 108 (L): N 120.504 120.504 118.607 1.897 RESID 108 (L): HA 3.979 3.979 4.341 -0.362 RESID 108 (L): CA 57.817 57.817 57.496 0.321 RESID 108 (L): CB 42.300 42.300 41.715 0.585 RESID 108 (L): H 7.875 7.875 7.949 -0.074 RESID 109 (W): N 120.547 120.547 120.363 0.184 RESID 109 (W): CA 59.887 59.887 58.391 1.496 RESID 109 (W): CB 30.763 30.763 31.505 -0.741 RESID 109 (W): H 9.048 9.048 7.341 1.707 RESID 110 (R): N 117.678 117.678 120.829 -3.151 RESID 110 (R): HA 4.074 4.074 3.570 0.504 RESID 110 (R): CA 60.243 60.243 60.642 -0.399 RESID 110 (R): CB 29.641 29.641 30.303 -0.662 RESID 110 (R): H 8.425 8.425 8.739 -0.314 RESID 111 (R): N 121.156 121.156 117.301 3.855 RESID 111 (R): HA 4.175 4.175 4.119 0.056 RESID 111 (R): CA 59.068 59.068 57.848 1.220 RESID 111 (R): CB 29.070 29.070 29.797 -0.728 RESID 111 (R): H 8.100 8.100 7.571 0.529 RESID 112 (H): N 118.118 118.118 117.601 0.517 RESID 112 (H): HA 4.303 4.303 4.370 -0.067 RESID 112 (H): CA 61.535 61.535 58.537 2.998 RESID 112 (H): CB 31.917 31.917 30.552 1.365 RESID 112 (H): H 8.250 8.250 7.706 0.544 RESID 113 (C): N 117.579 117.579 118.686 -1.107 RESID 113 (C): HA 4.264 4.264 3.789 0.475 RESID 113 (C): CA 64.136 64.136 62.859 1.277 RESID 113 (C): CB 26.785 26.785 27.311 -0.526 RESID 113 (C): H 8.181 8.181 8.424 -0.243 RESID 114 (R): N 120.172 120.172 119.087 1.085 RESID 114 (R): HA 4.147 4.147 4.025 0.122 RESID 114 (R): CA 59.050 59.050 58.356 0.694 RESID 114 (R): CB 29.818 29.818 29.759 0.059 RESID 114 (R): H 7.870 7.870 7.502 0.368 RESID 115 (L): N 120.720 120.720 118.223 2.497 RESID 115 (L): HA 4.117 4.117 4.464 -0.347 RESID 115 (L): CA 57.362 57.362 56.746 0.616 RESID 115 (L): CB 41.902 41.902 42.468 -0.566 RESID 115 (L): H 8.690 8.690 7.301 1.389 RESID 116 (A): N 119.118 119.118 122.723 -3.605 RESID 116 (A): HA 4.367 4.367 4.316 0.051 RESID 116 (A): CB 19.088 19.088 18.783 0.305 RESID 116 (A): H 7.751 7.751 8.670 -0.919 RESID 117 (R): N 117.010 117.010 116.254 0.756 RESID 117 (R): HA 4.388 4.388 4.299 0.089 RESID 117 (R): CA 57.046 57.046 56.825 0.221 RESID 117 (R): CB 30.858 30.858 30.778 0.080 RESID 117 (R): H 7.602 7.602 7.760 -0.158 RESID 118 (G): N 108.836 108.836 107.666 1.170 RESID 118 (G): CA 45.566 45.566 44.443 1.123 RESID 118 (G): H 8.087 8.087 7.804 0.283 N HA C CA CB H RESID 4 (L): 5.457 0.296 ----- -0.966 0.978 0.347 RESID 5 (A): 8.086 -0.114 ----- ----- -1.628 1.398 RESID 6 (F): 5.558 ----- ----- ----- ----- 0.414 RESID 7 (P): ----- -0.506 ----- 1.241 -0.396 ----- RESID 8 (R): 2.552 -0.458 ----- 1.753 -0.001 -0.057 RESID 9 (E): -3.934 -0.027 ----- 2.246 -0.359 1.119 RESID 10 (L): -6.211 0.294 ----- -1.886 -1.951 -0.953 RESID 11 (R): -2.151 0.555 ----- 0.553 0.346 -0.072 RESID 12 (L): -5.661 -0.074 ----- -0.887 -0.184 -1.284 RESID 13 (L): -4.941 0.173 ----- 1.423 5.013 0.256 RESID 14 (T): -8.084 0.365 ----- ----- ----- 0.238 RESID 16 (S): ----- -0.262 ----- ----- -0.435 ----- RESID 17 (Q): -4.002 -0.012 ----- -0.856 0.217 -0.456 RESID 18 (F): 0.893 ----- ----- 0.432 -0.275 -0.876 RESID 19 (T): 1.263 -0.078 ----- 1.715 -0.069 0.848 RESID 20 (F): -1.635 -0.312 ----- ----- -0.669 0.296 RESID 21 (V): -0.612 -0.594 ----- 2.017 -0.362 -1.760 RESID 22 (F): -2.511 -0.112 ----- ----- -0.585 0.182 RESID 23 (Q): -1.346 0.008 ----- 1.304 -0.266 0.511 RESID 24 (Q): -3.395 -0.357 ----- 1.543 -1.806 -0.689 RESID 25 (P): ----- 0.278 ----- 1.443 -1.010 ----- RESID 26 (Q): -0.765 ----- ----- 1.069 2.630 1.147 RESID 27 (R): -1.804 0.783 ----- 0.142 4.760 0.471 RESID 28 (A): -4.910 -0.359 ----- ----- -0.190 -0.873 RESID 29 (G): 3.296 ----- ----- 2.120 ----- 0.145 RESID 30 (T): 1.309 -0.000 ----- ----- ----- 0.623 RESID 31 (P): ----- -0.155 ----- 0.582 -1.083 ----- RESID 32 (Q): -4.680 -0.110 ----- 1.223 -0.435 -0.879 RESID 33 (I): 0.247 ----- ----- -0.014 1.812 -0.096 RESID 34 (T): -3.298 0.054 ----- -0.235 1.695 -0.225 RESID 35 (I): -3.650 0.685 ----- 1.289 0.340 0.057 RESID 36 (L): 2.915 0.922 ----- -0.857 2.368 0.237 RESID 37 (G): -4.502 ----- ----- 1.033 ----- 0.480 RESID 38 (R): -0.797 -0.179 ----- 1.740 -0.396 -0.140 RESID 39 (L): 10.700 ----- ----- ----- -1.790 0.546 RESID 40 (N): -0.308 ----- ----- -1.465 -0.319 -0.168 RESID 41 (S): -8.274 0.006 ----- ----- 0.974 -0.055 RESID 42 (L): -8.021 -0.212 ----- 1.097 0.741 0.561 RESID 43 (G): -3.095 ----- ----- -0.178 ----- -0.257 RESID 44 (H): -8.567 0.138 ----- ----- ----- -1.038 RESID 45 (P): ----- 0.876 ----- 0.291 0.003 ----- RESID 46 (R): -1.635 0.502 ----- 1.288 4.816 0.570 RESID 47 (I): -4.185 1.401 ----- -0.970 1.897 0.730 RESID 48 (G): -0.254 ----- ----- 0.011 ----- 0.446 RESID 49 (L): -3.873 0.486 ----- -0.315 1.539 0.481 RESID 50 (T): -3.464 0.105 ----- ----- ----- 0.138 RESID 51 (V): ----- 0.169 ----- -0.449 0.705 ----- RESID 52 (A): -1.328 ----- ----- ----- -0.401 0.453 RESID 53 (K): 0.675 -0.359 ----- 1.201 -0.190 0.006 RESID 54 (K): -0.902 -0.274 ----- 0.146 -0.498 0.163 RESID 55 (N): -1.834 0.055 ----- -0.024 -0.980 -0.438 RESID 56 (V): -1.975 -0.148 ----- 0.096 1.377 -0.679 RESID 57 (R): 0.981 -0.256 ----- 2.729 1.100 -0.102 RESID 58 (R): -1.480 -0.179 ----- ----- ----- 0.739 RESID 60 (H): 0.681 -0.204 ----- 1.022 -0.198 -1.022 RESID 61 (E): -1.804 0.189 ----- -1.255 1.117 -2.210 RESID 62 (R): 1.232 -0.403 ----- 2.681 -0.076 -0.478 RESID 63 (N): -1.214 -0.106 ----- 0.474 0.039 0.642 RESID 64 (R): 2.137 -0.046 ----- 1.295 1.181 0.094 RESID 65 (I): -1.627 -0.302 ----- 0.990 1.002 0.319 RESID 66 (K): 1.542 -0.270 ----- 1.281 -0.012 0.580 RESID 67 (R): -0.470 -0.159 ----- 0.967 -0.405 -0.092 RESID 68 (L): -2.263 -0.013 ----- -0.410 0.224 -0.191 RESID 69 (T): 6.024 ----- ----- 2.067 ----- 0.507 RESID 70 (R): 1.569 ----- ----- 1.907 -0.045 0.698 RESID 71 (E): -1.221 0.181 ----- -0.099 -0.506 -0.075 RESID 72 (S): -0.809 0.147 ----- -0.307 0.032 0.027 RESID 73 (F): -1.058 -0.938 ----- ----- 0.339 -0.494 RESID 74 (R): 1.379 -0.279 ----- 1.735 -0.480 1.068 RESID 75 (L): -4.459 0.093 ----- 0.216 0.604 0.046 RESID 76 (R): -0.300 0.269 ----- 1.616 4.131 -0.498 RESID 77 (Q): 1.555 ----- ----- 3.231 0.684 0.281 RESID 78 (H): -0.362 -0.078 ----- 0.031 -0.793 0.494 RESID 79 (E): -0.876 -0.194 ----- -0.807 -0.438 0.050 RESID 80 (L): -3.078 -0.416 ----- ----- ----- -0.968 RESID 81 (P): ----- 0.114 ----- -1.361 0.085 ----- RESID 82 (A): -5.403 -0.584 ----- ----- -2.022 0.007 RESID 83 (M): 4.944 -0.398 ----- -0.282 -0.126 -0.035 RESID 84 (D): 1.408 -0.137 ----- -0.434 -0.386 0.163 RESID 85 (F): 0.994 1.153 ----- ----- -1.383 1.117 RESID 86 (V): -2.608 0.124 ----- -0.947 3.053 0.454 RESID 87 (V): -0.903 -0.008 ----- -0.310 -1.058 -0.202 RESID 88 (V): 0.997 -0.094 ----- 1.082 -1.309 0.255 RESID 89 (A): -2.394 0.059 ----- ----- 0.961 -0.621 RESID 90 (K): -1.846 -0.063 ----- 0.941 -0.723 0.226 RESID 91 (K): -1.306 -0.303 ----- 2.420 2.254 -0.587 RESID 92 (G): 4.441 ----- ----- -0.775 ----- 0.478 RESID 93 (V): 4.047 -0.571 ----- 3.657 -2.791 0.961 RESID 94 (A): -1.318 -0.132 ----- ----- -0.344 0.023 RESID 95 (D): -4.563 -0.271 ----- 1.325 -0.523 -0.656 RESID 96 (L): -0.514 -0.335 ----- 0.591 -1.444 -0.751 RESID 97 (D): 2.835 -0.172 ----- 0.203 -2.255 0.160 RESID 98 (N): -1.894 -0.304 ----- 1.051 -1.573 -0.044 RESID 99 (R): 1.636 -0.338 ----- 1.353 -1.675 -0.867 RESID 100 (A): 0.040 0.064 ----- 0.051 0.877 0.739 RESID 101 (L): 5.834 -0.130 ----- 0.351 0.358 1.157 RESID 102 (S): -0.945 -0.144 ----- ----- -0.358 0.613 RESID 103 (E): 0.859 0.003 ----- 0.525 0.122 0.206 RESID 104 (A): 1.996 -0.161 ----- 0.961 -0.560 -0.024 RESID 105 (L): -3.495 -0.457 ----- 0.512 -0.524 0.669 RESID 106 (E): 0.290 0.022 ----- 1.081 0.040 0.060 RESID 107 (K): -2.408 -0.222 ----- 1.994 0.735 0.464 RESID 108 (L): 1.897 -0.362 ----- 0.321 0.585 -0.074 RESID 109 (W): 0.184 ----- ----- 1.496 -0.741 1.707 RESID 110 (R): -3.151 0.504 ----- -0.399 -0.662 -0.314 RESID 111 (R): 3.855 0.056 ----- 1.220 -0.728 0.529 RESID 112 (H): 0.517 -0.067 ----- 2.998 1.365 0.544 RESID 113 (C): -1.107 0.475 ----- 1.277 -0.526 -0.243 RESID 114 (R): 1.085 0.122 ----- 0.694 0.059 0.368 RESID 115 (L): 2.497 -0.347 ----- 0.616 -0.566 1.389 RESID 116 (A): -3.605 0.051 ----- ----- 0.305 -0.919 RESID 117 (R): 0.756 0.089 ----- 0.221 0.080 -0.158 RESID 118 (G): 1.170 ----- ----- 1.123 ----- 0.283 DATA CS_STAT_INFO N RMS: 3.391 ppm Count: 106 Average Difference: 0.686 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 108 Average Difference: 0.011 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 92 Average Difference: -0.695 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 100 Average Difference: -0.110 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 106 Average Difference: -0.079 +/- 0.656 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.884 0.307 RESID 3 (K): CB 32.966 32.966 34.298 -1.332 RESID 4 (L): N 125.667 125.667 123.909 1.758 RESID 4 (L): HA 4.387 4.387 4.336 0.051 RESID 4 (L): CA 54.667 54.667 56.120 -1.453 RESID 4 (L): CB 42.618 42.618 42.111 0.507 RESID 4 (L): H 8.498 8.498 8.340 0.158 RESID 5 (A): N 126.419 126.419 121.798 4.621 RESID 5 (A): HA 4.371 4.371 4.158 0.213 RESID 5 (A): CB 19.337 19.337 18.137 1.200 RESID 5 (A): H 8.435 8.435 7.819 0.616 RESID 6 (F): N 124.718 124.718 124.752 -0.034 RESID 6 (F): H 8.714 8.714 8.102 0.612 RESID 7 (P): HA 4.236 4.236 4.479 -0.243 RESID 7 (P): CA 63.736 63.736 62.861 0.875 RESID 7 (P): CB 32.402 32.402 32.530 -0.128 RESID 8 (R): N 124.351 124.351 122.514 1.837 RESID 8 (R): HA 3.784 3.784 4.057 -0.273 RESID 8 (R): CA 59.972 59.972 58.185 1.787 RESID 8 (R): CB 30.256 30.256 29.163 1.093 RESID 8 (R): H 8.650 8.650 8.813 -0.163 RESID 9 (E): N 117.015 117.015 120.397 -3.382 RESID 9 (E): HA 4.241 4.241 4.152 0.089 RESID 9 (E): CA 58.536 58.536 58.836 -0.300 RESID 9 (E): CB 28.286 28.286 28.920 -0.634 RESID 9 (E): H 9.522 9.522 8.563 0.959 RESID 10 (L): N 116.269 116.269 117.319 -1.050 RESID 10 (L): HA 4.682 4.682 4.305 0.377 RESID 10 (L): CA 54.324 54.324 54.714 -0.390 RESID 10 (L): CB 42.305 42.305 42.225 0.080 RESID 10 (L): H 7.285 7.285 7.570 -0.285 RESID 11 (R): N 116.982 116.982 120.092 -3.110 RESID 11 (R): HA 5.045 5.045 4.057 0.988 RESID 11 (R): CA 55.671 55.671 56.340 -0.669 RESID 11 (R): CB 32.827 32.827 28.735 4.092 RESID 11 (R): H 7.618 7.618 7.625 -0.007 RESID 12 (L): N 119.127 119.127 124.524 -5.397 RESID 12 (L): HA 4.329 4.329 4.677 -0.348 RESID 12 (L): CA 54.115 54.115 53.637 0.478 RESID 12 (L): CB 41.683 41.683 40.572 1.111 RESID 12 (L): H 7.289 7.289 8.538 -1.249 RESID 13 (L): N 123.181 123.181 126.226 -3.045 RESID 13 (L): HA 4.747 4.747 4.548 0.199 RESID 13 (L): CA 56.190 56.190 54.862 1.328 RESID 13 (L): CB 46.234 46.234 42.292 3.942 RESID 13 (L): H 8.816 8.816 8.412 0.404 RESID 14 (T): N 111.810 111.810 117.094 -5.284 RESID 14 (T): HA 5.104 5.104 4.329 0.775 RESID 14 (T): H 8.321 8.321 8.591 -0.270 RESID 16 (S): HA 4.282 4.282 4.681 -0.399 RESID 16 (S): CB 62.228 62.228 64.665 -2.437 RESID 17 (Q): N 122.336 122.336 126.400 -4.064 RESID 17 (Q): HA 4.078 4.078 4.064 0.014 RESID 17 (Q): CA 58.122 58.122 59.242 -1.120 RESID 17 (Q): CB 29.103 29.103 27.962 1.141 RESID 17 (Q): H 7.967 7.967 9.182 -1.216 RESID 18 (F): N 119.658 119.658 117.370 2.288 RESID 18 (F): CA 61.640 61.640 60.666 0.974 RESID 18 (F): CB 38.490 38.490 38.248 0.242 RESID 18 (F): H 7.733 7.733 8.324 -0.591 RESID 19 (T): N 116.141 116.141 114.406 1.735 RESID 19 (T): HA 3.911 3.911 4.264 -0.353 RESID 19 (T): CA 67.058 67.058 65.099 1.959 RESID 19 (T): CB 68.790 68.790 69.186 -0.396 RESID 19 (T): H 8.622 8.622 8.002 0.620 RESID 20 (F): N 119.904 119.904 119.830 0.074 RESID 20 (F): HA 4.149 4.149 4.515 -0.366 RESID 20 (F): CB 39.260 39.260 39.179 0.081 RESID 20 (F): H 7.728 7.728 7.480 0.248 RESID 21 (V): N 117.896 117.896 116.656 1.240 RESID 21 (V): HA 3.082 3.082 3.957 -0.875 RESID 21 (V): CA 66.336 66.336 64.267 2.068 RESID 21 (V): CB 31.589 31.589 30.590 0.999 RESID 21 (V): H 6.861 6.861 8.646 -1.785 RESID 22 (F): N 114.352 114.352 119.874 -5.522 RESID 22 (F): HA 4.011 4.011 4.506 -0.495 RESID 22 (F): CB 38.585 38.585 39.596 -1.010 RESID 22 (F): H 7.653 7.653 8.155 -0.502 RESID 23 (Q): N 116.245 116.245 118.950 -2.705 RESID 23 (Q): HA 4.033 4.033 4.126 -0.093 RESID 23 (Q): CA 58.415 58.415 57.581 0.834 RESID 23 (Q): CB 28.950 28.950 29.135 -0.185 RESID 23 (Q): H 7.928 7.928 7.650 0.278 RESID 24 (Q): N 114.087 114.087 117.936 -3.849 RESID 24 (Q): HA 4.425 4.425 4.768 -0.343 RESID 24 (Q): CA 54.691 54.691 53.430 1.261 RESID 24 (Q): CB 29.457 29.457 29.175 0.282 RESID 24 (Q): H 6.731 6.731 7.790 -1.059 RESID 25 (P): HA 5.028 5.028 4.705 0.323 RESID 25 (P): CA 63.179 63.179 61.918 1.261 RESID 25 (P): CB 32.577 32.577 33.088 -0.511 RESID 26 (Q): N 120.107 120.107 122.172 -2.065 RESID 26 (Q): CA 55.279 55.279 54.609 0.669 RESID 26 (Q): CB 30.556 30.556 31.205 -0.649 RESID 26 (Q): H 9.622 9.622 8.191 1.431 RESID 27 (R): N 125.712 125.712 126.169 -0.457 RESID 27 (R): HA 5.220 5.220 4.462 0.758 RESID 27 (R): CA 56.125 56.125 55.458 0.667 RESID 27 (R): CB 34.641 34.641 29.517 5.124 RESID 27 (R): H 9.068 9.068 8.784 0.284 RESID 28 (A): N 123.402 123.402 128.857 -5.455 RESID 28 (A): HA 4.514 4.514 4.733 -0.219 RESID 28 (A): CB 21.919 21.919 21.468 0.451 RESID 28 (A): H 8.102 8.102 8.792 -0.690 RESID 29 (G): N 109.532 109.532 109.933 -0.401 RESID 29 (G): CA 46.884 46.884 45.722 1.162 RESID 29 (G): H 8.572 8.572 8.737 -0.165 RESID 30 (T): N 113.168 113.168 113.443 -0.275 RESID 30 (T): HA 4.953 4.953 4.906 0.047 RESID 30 (T): H 9.199 9.199 7.702 1.497 RESID 31 (P): HA 4.297 4.297 4.632 -0.335 RESID 31 (P): CA 65.511 65.511 64.113 1.398 RESID 31 (P): CB 30.983 30.983 32.357 -1.374 RESID 32 (Q): N 110.281 110.281 115.295 -5.014 RESID 32 (Q): HA 4.195 4.195 4.278 -0.083 RESID 32 (Q): CA 58.478 58.478 56.888 1.590 RESID 32 (Q): CB 28.996 28.996 29.372 -0.376 RESID 32 (Q): H 7.403 7.403 8.090 -0.687 RESID 33 (I): N 118.254 118.254 120.590 -2.336 RESID 33 (I): CA 60.240 60.240 59.881 0.359 RESID 33 (I): CB 42.791 42.791 39.873 2.918 RESID 33 (I): H 7.353 7.353 7.330 0.023 RESID 34 (T): N 122.650 122.650 126.400 -3.750 RESID 34 (T): HA 4.946 4.946 5.023 -0.077 RESID 34 (T): CA 61.792 61.792 62.190 -0.398 RESID 34 (T): CB 71.752 71.752 69.805 1.947 RESID 34 (T): H 8.787 8.787 8.957 -0.170 RESID 35 (I): N 123.778 123.778 128.636 -4.858 RESID 35 (I): HA 5.161 5.161 4.626 0.535 RESID 35 (I): CA 61.713 61.713 60.804 0.909 RESID 35 (I): CB 40.043 40.043 38.648 1.395 RESID 35 (I): H 9.109 9.109 8.458 0.651 RESID 36 (L): N 132.558 132.558 128.482 4.076 RESID 36 (L): HA 5.634 5.634 5.809 -0.175 RESID 36 (L): CA 53.244 53.244 52.660 0.584 RESID 36 (L): CB 44.498 44.498 42.957 1.541 RESID 36 (L): H 9.500 9.500 9.087 0.413 RESID 37 (G): N 106.940 106.940 109.647 -2.707 RESID 37 (G): CA 45.258 45.258 46.179 -0.921 RESID 37 (G): H 9.058 9.058 7.939 1.119 RESID 38 (R): N 121.378 121.378 119.534 1.844 RESID 38 (R): HA 4.652 4.652 4.671 -0.019 RESID 38 (R): CA 56.285 56.285 57.063 -0.778 RESID 38 (R): CB 35.176 35.176 32.017 3.159 RESID 38 (R): H 8.384 8.384 8.771 -0.387 RESID 39 (L): N 129.596 129.596 120.471 9.125 RESID 39 (L): CB 42.472 42.472 43.624 -1.153 RESID 39 (L): H 9.030 9.030 8.244 0.786 RESID 40 (N): N 119.921 119.921 122.749 -2.828 RESID 40 (N): CA 51.546 51.546 53.060 -1.514 RESID 40 (N): CB 41.088 41.088 40.776 0.312 RESID 40 (N): H 8.186 8.186 8.103 0.083 RESID 41 (S): N 112.600 112.600 121.357 -8.757 RESID 41 (S): HA 4.484 4.484 4.408 0.076 RESID 41 (S): CB 62.949 62.949 61.757 1.192 RESID 41 (S): H 8.646 8.646 8.657 -0.011 RESID 42 (L): N 120.612 120.612 125.350 -4.738 RESID 42 (L): HA 4.334 4.334 4.232 0.102 RESID 42 (L): CA 54.828 54.828 54.943 -0.115 RESID 42 (L): CB 43.713 43.713 42.667 1.046 RESID 42 (L): H 8.538 8.538 7.985 0.553 RESID 43 (G): N 105.922 105.922 105.984 -0.062 RESID 43 (G): CA 45.271 45.271 45.163 0.107 RESID 43 (G): H 8.317 8.317 7.808 0.509 RESID 44 (H): N 114.144 114.144 119.609 -5.465 RESID 44 (H): HA 5.065 5.065 4.808 0.257 RESID 44 (H): H 7.145 7.145 7.824 -0.679 RESID 45 (P): HA 5.403 5.403 4.662 0.741 RESID 45 (P): CA 62.561 62.561 63.047 -0.486 RESID 45 (P): CB 33.097 33.097 31.931 1.165 RESID 46 (R): N 116.294 116.294 123.090 -6.796 RESID 46 (R): HA 5.156 5.156 4.692 0.464 RESID 46 (R): CA 56.154 56.154 54.343 1.811 RESID 46 (R): CB 37.970 37.970 34.514 3.456 RESID 46 (R): H 8.919 8.919 8.168 0.751 RESID 47 (I): N 117.069 117.069 124.840 -7.771 RESID 47 (I): HA 5.684 5.684 4.561 1.123 RESID 47 (I): CA 58.820 58.820 59.827 -1.007 RESID 47 (I): CB 41.712 41.712 39.284 2.428 RESID 47 (I): H 9.106 9.106 8.850 0.256 RESID 48 (G): N 116.903 116.903 118.685 -1.782 RESID 48 (G): CA 44.529 44.529 44.231 0.298 RESID 48 (G): H 9.276 9.276 9.249 0.027 RESID 49 (L): N 123.729 123.729 125.543 -1.814 RESID 49 (L): HA 5.441 5.441 4.430 1.011 RESID 49 (L): CA 54.362 54.362 55.354 -0.992 RESID 49 (L): CB 45.545 45.545 42.051 3.494 RESID 49 (L): H 8.957 8.957 7.567 1.390 RESID 50 (T): N 120.870 120.870 125.611 -4.741 RESID 50 (T): HA 4.616 4.616 4.539 0.077 RESID 50 (T): H 9.419 9.419 9.129 0.290 RESID 51 (V): HA 4.356 4.356 4.239 0.117 RESID 51 (V): CA 60.110 60.110 60.392 -0.282 RESID 51 (V): CB 32.291 32.291 34.490 -2.199 RESID 52 (A): N 129.415 129.415 130.040 -0.625 RESID 52 (A): CB 19.312 19.312 21.054 -1.742 RESID 52 (A): H 9.046 9.046 9.167 -0.121 RESID 53 (K): N 125.023 125.023 117.805 7.218 RESID 53 (K): HA 4.089 4.089 4.256 -0.167 RESID 53 (K): CA 58.735 58.735 57.628 1.107 RESID 53 (K): CB 32.096 32.096 32.449 -0.353 RESID 53 (K): H 8.811 8.811 8.579 0.232 RESID 54 (K): N 114.126 114.126 118.271 -4.145 RESID 54 (K): HA 4.041 4.041 4.272 -0.231 RESID 54 (K): CA 57.953 57.953 58.532 -0.579 RESID 54 (K): CB 31.930 31.930 32.411 -0.481 RESID 54 (K): H 8.073 8.073 8.196 -0.123 RESID 55 (N): N 115.234 115.234 117.291 -2.057 RESID 55 (N): HA 4.858 4.858 4.675 0.183 RESID 55 (N): CA 53.777 53.777 54.801 -1.024 RESID 55 (N): CB 39.529 39.529 39.498 0.031 RESID 55 (N): H 7.434 7.434 8.253 -0.819 RESID 56 (V): N 121.000 121.000 121.747 -0.747 RESID 56 (V): HA 4.173 4.173 4.312 -0.139 RESID 56 (V): CA 61.761 61.761 61.340 0.421 RESID 56 (V): CB 33.033 33.033 32.974 0.059 RESID 56 (V): H 7.764 7.764 7.347 0.417 RESID 57 (R): N 125.781 125.781 124.596 1.185 RESID 57 (R): HA 4.200 4.200 4.396 -0.196 RESID 57 (R): CA 58.646 58.646 55.948 2.698 RESID 57 (R): CB 31.004 31.004 30.797 0.207 RESID 57 (R): H 8.441 8.441 8.486 -0.045 RESID 58 (R): N 118.159 118.159 119.560 -1.401 RESID 58 (R): HA 4.594 4.594 4.467 0.127 RESID 58 (R): H 8.250 8.250 7.776 0.474 RESID 60 (H): N 116.957 116.957 115.944 1.013 RESID 60 (H): HA 4.435 4.435 4.822 -0.387 RESID 60 (H): CA 59.605 59.605 58.017 1.588 RESID 60 (H): CB 29.947 29.947 29.338 0.609 RESID 60 (H): H 7.600 7.600 8.356 -0.756 RESID 61 (E): N 119.542 119.542 118.862 0.680 RESID 61 (E): HA 4.429 4.429 4.127 0.302 RESID 61 (E): CA 57.628 57.628 59.145 -1.517 RESID 61 (E): CB 29.805 29.805 28.576 1.229 RESID 61 (E): H 6.702 6.702 8.085 -1.383 RESID 62 (R): N 120.227 120.227 120.301 -0.074 RESID 62 (R): HA 3.733 3.733 4.066 -0.333 RESID 62 (R): CA 61.531 61.531 59.167 2.364 RESID 62 (R): CB 29.612 29.612 29.993 -0.381 RESID 62 (R): H 7.951 7.951 7.645 0.306 RESID 63 (N): N 116.757 116.757 118.394 -1.637 RESID 63 (N): HA 4.434 4.434 4.385 0.049 RESID 63 (N): CA 56.208 56.208 56.479 -0.271 RESID 63 (N): CB 37.825 37.825 38.322 -0.497 RESID 63 (N): H 8.365 8.365 7.761 0.604 RESID 64 (R): N 123.093 123.093 120.784 2.309 RESID 64 (R): HA 4.056 4.056 4.083 -0.027 RESID 64 (R): CA 60.138 60.138 59.348 0.790 RESID 64 (R): CB 30.832 30.832 30.128 0.704 RESID 64 (R): H 7.770 7.770 7.601 0.169 RESID 65 (I): N 117.911 117.911 119.130 -1.219 RESID 65 (I): HA 3.525 3.525 3.836 -0.311 RESID 65 (I): CA 64.715 64.715 63.718 0.997 RESID 65 (I): CB 37.645 37.645 36.976 0.669 RESID 65 (I): H 8.121 8.121 8.472 -0.351 RESID 66 (K): N 122.635 122.635 119.395 3.240 RESID 66 (K): HA 3.771 3.771 4.278 -0.507 RESID 66 (K): CA 60.935 60.935 58.966 1.969 RESID 66 (K): CB 32.424 32.424 32.255 0.169 RESID 66 (K): H 8.337 8.337 7.850 0.487 RESID 67 (R): N 119.137 119.137 119.604 -0.467 RESID 67 (R): HA 4.008 4.008 4.171 -0.163 RESID 67 (R): CA 59.989 59.989 58.718 1.271 RESID 67 (R): CB 30.035 30.035 30.320 -0.284 RESID 67 (R): H 8.257 8.257 7.564 0.693 RESID 68 (L): N 119.084 119.084 119.234 -0.150 RESID 68 (L): HA 4.108 4.108 4.418 -0.310 RESID 68 (L): CA 58.022 58.022 57.189 0.833 RESID 68 (L): CB 41.602 41.602 42.763 -1.161 RESID 68 (L): H 8.427 8.427 8.213 0.214 RESID 69 (T): N 118.019 118.019 113.105 4.914 RESID 69 (T): CA 67.701 67.701 65.869 1.832 RESID 69 (T): H 8.433 8.433 8.229 0.204 RESID 70 (R): N 122.713 122.713 120.432 2.281 RESID 70 (R): CA 61.410 61.410 57.244 4.166 RESID 70 (R): CB 30.050 30.050 30.194 -0.144 RESID 70 (R): H 8.346 8.346 7.690 0.656 RESID 71 (E): N 118.890 118.890 119.389 -0.499 RESID 71 (E): HA 4.266 4.266 4.300 -0.034 RESID 71 (E): CA 59.481 59.481 58.932 0.549 RESID 71 (E): CB 29.316 29.316 30.785 -1.470 RESID 71 (E): H 8.334 8.334 7.548 0.786 RESID 72 (S): N 114.922 114.922 117.082 -2.160 RESID 72 (S): HA 4.243 4.243 4.158 0.085 RESID 72 (S): CA 61.292 61.292 61.998 -0.706 RESID 72 (S): CB 63.065 63.065 63.278 -0.213 RESID 72 (S): H 8.205 8.205 8.091 0.114 RESID 73 (F): N 122.665 122.665 119.202 3.463 RESID 73 (F): HA 3.109 3.109 4.530 -1.421 RESID 73 (F): CB 39.535 39.535 38.360 1.175 RESID 73 (F): H 7.788 7.788 8.268 -0.480 RESID 74 (R): N 119.417 119.417 120.348 -0.931 RESID 74 (R): HA 3.897 3.897 4.399 -0.502 RESID 74 (R): CA 59.201 59.201 58.062 1.139 RESID 74 (R): CB 29.981 29.981 31.713 -1.732 RESID 74 (R): H 8.580 8.580 7.429 1.151 RESID 75 (L): N 117.144 117.144 119.814 -2.670 RESID 75 (L): HA 4.096 4.096 4.132 -0.036 RESID 75 (L): CA 57.217 57.217 57.199 0.018 RESID 75 (L): CB 42.788 42.788 42.244 0.544 RESID 75 (L): H 7.903 7.903 8.358 -0.455 RESID 76 (R): N 113.888 113.888 116.536 -2.648 RESID 76 (R): HA 4.423 4.423 4.600 -0.177 RESID 76 (R): CA 54.487 54.487 54.584 -0.097 RESID 76 (R): CB 31.867 31.867 28.784 3.083 RESID 76 (R): H 6.736 6.736 7.537 -0.801 RESID 77 (Q): N 120.009 120.009 119.251 0.758 RESID 77 (Q): CA 60.256 60.256 57.692 2.564 RESID 77 (Q): CB 28.588 28.588 28.348 0.240 RESID 77 (Q): H 7.273 7.273 7.937 -0.664 RESID 78 (H): N 114.954 114.954 115.428 -0.474 RESID 78 (H): HA 4.445 4.445 4.743 -0.298 RESID 78 (H): CA 57.800 57.800 56.150 1.650 RESID 78 (H): CB 29.402 29.402 29.446 -0.044 RESID 78 (H): H 8.389 8.389 8.285 0.104 RESID 79 (E): N 118.231 118.231 118.752 -0.521 RESID 79 (E): HA 4.407 4.407 4.493 -0.086 RESID 79 (E): CA 55.392 55.392 55.493 -0.101 RESID 79 (E): CB 31.296 31.296 29.649 1.647 RESID 79 (E): H 7.717 7.717 7.820 -0.103 RESID 80 (L): N 119.751 119.751 113.272 6.479 RESID 80 (L): HA 4.554 4.554 5.054 -0.500 RESID 80 (L): H 6.859 6.859 7.277 -0.418 RESID 81 (P): HA 4.571 4.571 4.535 0.036 RESID 81 (P): CA 61.725 61.725 62.287 -0.562 RESID 81 (P): CB 32.332 32.332 32.257 0.075 RESID 82 (A): N 122.525 122.525 121.331 1.194 RESID 82 (A): HA 3.758 3.758 4.268 -0.510 RESID 82 (A): CB 15.908 15.908 17.119 -1.212 RESID 82 (A): H 8.425 8.425 8.378 0.047 RESID 83 (M): N 122.963 122.963 117.891 5.072 RESID 83 (M): HA 4.387 4.387 5.287 -0.900 RESID 83 (M): CA 54.002 54.002 51.902 2.100 RESID 83 (M): CB 35.655 35.655 35.523 0.133 RESID 83 (M): H 7.851 7.851 7.774 0.077 RESID 84 (D): N 121.733 121.733 120.185 1.548 RESID 84 (D): HA 4.752 4.752 5.023 -0.271 RESID 84 (D): CA 53.638 53.638 52.382 1.256 RESID 84 (D): CB 41.990 41.990 43.405 -1.415 RESID 84 (D): H 8.393 8.393 8.105 0.288 RESID 85 (F): N 121.368 121.368 117.796 3.572 RESID 85 (F): HA 5.956 5.956 4.738 1.218 RESID 85 (F): CB 42.080 42.080 43.134 -1.054 RESID 85 (F): H 8.849 8.849 8.536 0.313 RESID 86 (V): N 120.431 120.431 122.345 -1.914 RESID 86 (V): HA 4.616 4.616 4.440 0.176 RESID 86 (V): CA 60.874 60.874 60.996 -0.122 RESID 86 (V): CB 34.882 34.882 33.436 1.446 RESID 86 (V): H 9.407 9.407 8.603 0.804 RESID 87 (V): N 127.860 127.860 129.405 -1.545 RESID 87 (V): HA 4.617 4.617 4.846 -0.230 RESID 87 (V): CA 61.420 61.420 60.736 0.684 RESID 87 (V): CB 32.122 32.122 32.330 -0.208 RESID 87 (V): H 8.843 8.843 8.754 0.089 RESID 88 (V): N 128.150 128.150 128.709 -0.559 RESID 88 (V): HA 4.655 4.655 4.918 -0.263 RESID 88 (V): CA 61.265 61.265 59.990 1.275 RESID 88 (V): CB 33.439 33.439 32.907 0.532 RESID 88 (V): H 9.538 9.538 9.258 0.280 RESID 89 (A): N 128.337 128.337 131.724 -3.387 RESID 89 (A): HA 4.604 4.604 4.549 0.055 RESID 89 (A): CB 20.871 20.871 20.535 0.336 RESID 89 (A): H 8.170 8.170 8.194 -0.024 RESID 90 (K): N 123.110 123.110 120.687 2.423 RESID 90 (K): HA 4.477 4.477 4.503 -0.026 RESID 90 (K): CA 55.110 55.110 54.018 1.092 RESID 90 (K): CB 33.455 33.455 33.782 -0.327 RESID 90 (K): H 8.231 8.231 8.476 -0.245 RESID 91 (K): N 119.291 119.291 120.252 -0.961 RESID 91 (K): HA 4.048 4.048 4.299 -0.251 RESID 91 (K): CA 59.171 59.171 57.326 1.845 RESID 91 (K): CB 32.219 32.219 32.254 -0.035 RESID 91 (K): H 8.162 8.162 8.443 -0.281 RESID 92 (G): N 112.991 112.991 115.043 -2.052 RESID 92 (G): CA 45.136 45.136 45.189 -0.053 RESID 92 (G): H 8.783 8.783 8.338 0.445 RESID 93 (V): N 122.937 122.937 123.537 -0.600 RESID 93 (V): HA 3.730 3.730 3.844 -0.114 RESID 93 (V): CA 64.911 64.911 65.131 -0.220 RESID 93 (V): CB 29.998 29.998 31.798 -1.800 RESID 93 (V): H 8.363 8.363 7.434 0.929 RESID 94 (A): N 119.882 119.882 118.038 1.844 RESID 94 (A): HA 4.096 4.096 4.213 -0.117 RESID 94 (A): CB 18.669 18.669 18.729 -0.059 RESID 94 (A): H 7.960 7.960 8.344 -0.384 RESID 95 (D): N 114.705 114.705 117.524 -2.819 RESID 95 (D): HA 4.492 4.492 4.859 -0.367 RESID 95 (D): CA 54.861 54.861 53.516 1.345 RESID 95 (D): CB 40.883 40.883 41.580 -0.697 RESID 95 (D): H 7.360 7.360 7.848 -0.488 RESID 96 (L): N 120.424 120.424 120.768 -0.344 RESID 96 (L): HA 4.458 4.458 4.619 -0.161 RESID 96 (L): CA 54.357 54.357 53.950 0.407 RESID 96 (L): CB 42.433 42.433 43.931 -1.498 RESID 96 (L): H 7.389 7.389 7.318 0.071 RESID 97 (D): N 123.018 123.018 122.238 0.780 RESID 97 (D): HA 4.530 4.530 4.536 -0.006 RESID 97 (D): CA 52.835 52.835 55.376 -2.541 RESID 97 (D): CB 40.502 40.502 41.578 -1.076 RESID 97 (D): H 8.473 8.473 8.679 -0.206 RESID 98 (N): N 117.692 117.692 121.679 -3.987 RESID 98 (N): HA 4.136 4.136 4.364 -0.228 RESID 98 (N): CA 56.865 56.865 56.315 0.550 RESID 98 (N): CB 36.940 36.940 38.645 -1.705 RESID 98 (N): H 8.651 8.651 8.912 -0.261 RESID 99 (R): N 120.819 120.819 120.949 -0.130 RESID 99 (R): HA 4.053 4.053 3.961 0.092 RESID 99 (R): CA 59.498 59.498 59.619 -0.121 RESID 99 (R): CB 29.317 29.317 30.100 -0.783 RESID 99 (R): H 8.191 8.191 8.543 -0.352 RESID 100 (A): N 122.928 122.928 120.646 2.282 RESID 100 (A): HA 4.151 4.151 4.151 0.000 RESID 100 (A): CA 55.049 55.049 54.701 0.348 RESID 100 (A): CB 18.997 18.997 18.000 0.997 RESID 100 (A): H 8.524 8.524 8.186 0.338 RESID 101 (L): N 120.795 120.795 118.821 1.974 RESID 101 (L): HA 4.098 4.098 3.969 0.129 RESID 101 (L): CA 58.235 58.235 57.404 0.831 RESID 101 (L): CB 41.509 41.509 41.611 -0.102 RESID 101 (L): H 8.961 8.961 7.871 1.090 RESID 102 (S): N 115.314 115.314 114.343 0.971 RESID 102 (S): HA 4.123 4.123 4.030 0.093 RESID 102 (S): CB 62.761 62.761 63.051 -0.290 RESID 102 (S): H 8.459 8.459 8.235 0.224 RESID 103 (E): N 122.468 122.468 119.943 2.525 RESID 103 (E): HA 4.130 4.130 4.056 0.074 RESID 103 (E): CA 59.468 59.468 58.818 0.650 RESID 103 (E): CB 29.528 29.528 29.473 0.055 RESID 103 (E): H 8.492 8.492 8.025 0.467 RESID 104 (A): N 123.159 123.159 121.755 1.404 RESID 104 (A): HA 4.090 4.090 4.146 -0.056 RESID 104 (A): CA 55.242 55.242 54.541 0.701 RESID 104 (A): CB 17.827 17.827 18.400 -0.573 RESID 104 (A): H 8.074 8.074 7.931 0.143 RESID 105 (L): N 116.602 116.602 120.077 -3.475 RESID 105 (L): HA 3.552 3.552 3.889 -0.337 RESID 105 (L): CA 58.404 58.404 58.333 0.071 RESID 105 (L): CB 41.619 41.619 42.013 -0.394 RESID 105 (L): H 8.318 8.318 7.821 0.497 RESID 106 (E): N 117.564 117.564 117.318 0.246 RESID 106 (E): HA 4.232 4.232 4.160 0.072 RESID 106 (E): CA 60.416 60.416 59.411 1.005 RESID 106 (E): CB 28.925 28.925 28.738 0.187 RESID 106 (E): H 8.009 8.009 8.320 -0.311 RESID 107 (K): N 117.286 117.286 119.633 -2.347 RESID 107 (K): HA 3.974 3.974 4.183 -0.209 RESID 107 (K): CA 59.907 59.907 58.133 1.774 RESID 107 (K): CB 32.381 32.381 31.617 0.764 RESID 107 (K): H 7.787 7.787 7.289 0.498 RESID 108 (L): N 120.504 120.504 121.223 -0.719 RESID 108 (L): HA 3.979 3.979 4.069 -0.090 RESID 108 (L): CA 57.817 57.817 57.868 -0.051 RESID 108 (L): CB 42.300 42.300 41.512 0.788 RESID 108 (L): H 7.875 7.875 8.041 -0.166 RESID 109 (W): N 120.547 120.547 120.358 0.189 RESID 109 (W): CA 59.887 59.887 62.227 -2.340 RESID 109 (W): CB 30.763 30.763 29.061 1.702 RESID 109 (W): H 9.048 9.048 8.399 0.649 RESID 110 (R): N 117.678 117.678 117.464 0.214 RESID 110 (R): HA 4.074 4.074 3.489 0.585 RESID 110 (R): CA 60.243 60.243 59.559 0.684 RESID 110 (R): CB 29.641 29.641 29.947 -0.306 RESID 110 (R): H 8.425 8.425 7.854 0.571 RESID 111 (R): N 121.156 121.156 119.282 1.874 RESID 111 (R): HA 4.175 4.175 4.092 0.083 RESID 111 (R): CA 59.068 59.068 57.946 1.122 RESID 111 (R): CB 29.070 29.070 29.366 -0.296 RESID 111 (R): H 8.100 8.100 7.695 0.405 RESID 112 (H): N 118.118 118.118 119.634 -1.516 RESID 112 (H): HA 4.303 4.303 4.148 0.155 RESID 112 (H): CA 61.535 61.535 59.980 1.555 RESID 112 (H): CB 31.917 31.917 29.955 1.962 RESID 112 (H): H 8.250 8.250 8.484 -0.234 RESID 113 (C): N 117.579 117.579 118.587 -1.008 RESID 113 (C): HA 4.264 4.264 4.070 0.194 RESID 113 (C): CA 64.136 64.136 61.746 2.390 RESID 113 (C): CB 26.785 26.785 27.713 -0.928 RESID 113 (C): H 8.181 8.181 7.919 0.262 RESID 114 (R): N 120.172 120.172 118.780 1.392 RESID 114 (R): HA 4.147 4.147 4.010 0.137 RESID 114 (R): CA 59.050 59.050 58.402 0.648 RESID 114 (R): CB 29.818 29.818 29.709 0.109 RESID 114 (R): H 7.870 7.870 7.696 0.174 RESID 115 (L): N 120.720 120.720 119.534 1.186 RESID 115 (L): HA 4.117 4.117 4.226 -0.109 RESID 115 (L): CA 57.362 57.362 57.023 0.339 RESID 115 (L): CB 41.902 41.902 41.700 0.202 RESID 115 (L): H 8.690 8.690 7.897 0.793 RESID 116 (A): N 119.118 119.118 122.002 -2.884 RESID 116 (A): HA 4.367 4.367 4.211 0.156 RESID 116 (A): CB 19.088 19.088 18.799 0.289 RESID 116 (A): H 7.751 7.751 7.643 0.108 RESID 117 (R): N 117.010 117.010 117.149 -0.139 RESID 117 (R): HA 4.388 4.388 4.383 0.005 RESID 117 (R): CA 57.046 57.046 56.132 0.914 RESID 117 (R): CB 30.858 30.858 30.681 0.177 RESID 117 (R): H 7.602 7.602 7.920 -0.318 RESID 118 (G): N 108.836 108.836 107.343 1.493 RESID 118 (G): CA 45.566 45.566 44.698 0.868 RESID 118 (G): H 8.087 8.087 7.366 0.721 N HA C CA CB H RESID 4 (L): 1.758 0.051 ----- -1.453 0.507 0.158 RESID 5 (A): 4.621 0.213 ----- ----- 1.200 0.616 RESID 6 (F): -0.034 ----- ----- ----- ----- 0.612 RESID 7 (P): ----- -0.243 ----- 0.875 -0.128 ----- RESID 8 (R): 1.837 -0.273 ----- 1.787 1.093 -0.163 RESID 9 (E): -3.382 0.089 ----- -0.300 -0.634 0.959 RESID 10 (L): -1.050 0.377 ----- -0.390 0.080 -0.285 RESID 11 (R): -3.110 0.988 ----- -0.669 4.092 -0.007 RESID 12 (L): -5.397 -0.348 ----- 0.478 1.111 -1.249 RESID 13 (L): -3.045 0.199 ----- 1.328 3.942 0.404 RESID 14 (T): -5.284 0.775 ----- ----- ----- -0.270 RESID 16 (S): ----- -0.399 ----- ----- -2.437 ----- RESID 17 (Q): -4.064 0.014 ----- -1.120 1.141 -1.216 RESID 18 (F): 2.288 ----- ----- 0.974 0.242 -0.591 RESID 19 (T): 1.735 -0.353 ----- 1.959 -0.396 0.620 RESID 20 (F): 0.074 -0.366 ----- ----- 0.081 0.248 RESID 21 (V): 1.240 -0.875 ----- 2.068 0.999 -1.785 RESID 22 (F): -5.522 -0.495 ----- ----- -1.010 -0.502 RESID 23 (Q): -2.705 -0.093 ----- 0.834 -0.185 0.278 RESID 24 (Q): -3.849 -0.343 ----- 1.261 0.282 -1.059 RESID 25 (P): ----- 0.323 ----- 1.261 -0.511 ----- RESID 26 (Q): -2.065 ----- ----- 0.669 -0.649 1.431 RESID 27 (R): -0.457 0.758 ----- 0.667 5.124 0.284 RESID 28 (A): -5.455 -0.219 ----- ----- 0.451 -0.690 RESID 29 (G): -0.401 ----- ----- 1.162 ----- -0.165 RESID 30 (T): -0.275 0.047 ----- ----- ----- 1.497 RESID 31 (P): ----- -0.335 ----- 1.398 -1.374 ----- RESID 32 (Q): -5.014 -0.083 ----- 1.590 -0.376 -0.687 RESID 33 (I): -2.336 ----- ----- 0.359 2.918 0.023 RESID 34 (T): -3.750 -0.077 ----- -0.398 1.947 -0.170 RESID 35 (I): -4.858 0.535 ----- 0.909 1.395 0.651 RESID 36 (L): 4.076 -0.175 ----- 0.584 1.541 0.413 RESID 37 (G): -2.707 ----- ----- -0.921 ----- 1.119 RESID 38 (R): 1.844 -0.019 ----- -0.778 3.159 -0.387 RESID 39 (L): 9.125 ----- ----- ----- -1.153 0.786 RESID 40 (N): -2.828 ----- ----- -1.514 0.312 0.083 RESID 41 (S): -8.757 0.076 ----- ----- 1.192 -0.011 RESID 42 (L): -4.738 0.102 ----- -0.115 1.046 0.553 RESID 43 (G): -0.062 ----- ----- 0.107 ----- 0.509 RESID 44 (H): -5.465 0.257 ----- ----- ----- -0.679 RESID 45 (P): ----- 0.741 ----- -0.486 1.165 ----- RESID 46 (R): -6.796 0.464 ----- 1.811 3.456 0.751 RESID 47 (I): -7.771 1.123 ----- -1.007 2.428 0.256 RESID 48 (G): -1.782 ----- ----- 0.298 ----- 0.027 RESID 49 (L): -1.814 1.011 ----- -0.992 3.494 1.390 RESID 50 (T): -4.741 0.077 ----- ----- ----- 0.290 RESID 51 (V): ----- 0.117 ----- -0.282 -2.199 ----- RESID 52 (A): -0.625 ----- ----- ----- -1.742 -0.121 RESID 53 (K): 7.218 -0.167 ----- 1.107 -0.353 0.232 RESID 54 (K): -4.145 -0.231 ----- -0.579 -0.481 -0.123 RESID 55 (N): -2.057 0.183 ----- -1.024 0.031 -0.819 RESID 56 (V): -0.747 -0.139 ----- 0.421 0.059 0.417 RESID 57 (R): 1.185 -0.196 ----- 2.698 0.207 -0.045 RESID 58 (R): -1.401 0.127 ----- ----- ----- 0.474 RESID 60 (H): 1.013 -0.387 ----- 1.588 0.609 -0.756 RESID 61 (E): 0.680 0.302 ----- -1.517 1.229 -1.383 RESID 62 (R): -0.074 -0.333 ----- 2.364 -0.381 0.306 RESID 63 (N): -1.637 0.049 ----- -0.271 -0.497 0.604 RESID 64 (R): 2.309 -0.027 ----- 0.790 0.704 0.169 RESID 65 (I): -1.219 -0.311 ----- 0.997 0.669 -0.351 RESID 66 (K): 3.240 -0.507 ----- 1.969 0.169 0.487 RESID 67 (R): -0.467 -0.163 ----- 1.271 -0.284 0.693 RESID 68 (L): -0.150 -0.310 ----- 0.833 -1.161 0.214 RESID 69 (T): 4.914 ----- ----- 1.832 ----- 0.204 RESID 70 (R): 2.281 ----- ----- 4.166 -0.144 0.656 RESID 71 (E): -0.499 -0.034 ----- 0.549 -1.470 0.786 RESID 72 (S): -2.160 0.085 ----- -0.706 -0.213 0.114 RESID 73 (F): 3.463 -1.421 ----- ----- 1.175 -0.480 RESID 74 (R): -0.931 -0.502 ----- 1.139 -1.732 1.151 RESID 75 (L): -2.670 -0.036 ----- 0.018 0.544 -0.455 RESID 76 (R): -2.648 -0.177 ----- -0.097 3.083 -0.801 RESID 77 (Q): 0.758 ----- ----- 2.564 0.240 -0.664 RESID 78 (H): -0.474 -0.298 ----- 1.650 -0.044 0.104 RESID 79 (E): -0.521 -0.086 ----- -0.101 1.647 -0.103 RESID 80 (L): 6.479 -0.500 ----- ----- ----- -0.418 RESID 81 (P): ----- 0.036 ----- -0.562 0.075 ----- RESID 82 (A): 1.194 -0.510 ----- ----- -1.212 0.047 RESID 83 (M): 5.072 -0.900 ----- 2.100 0.133 0.077 RESID 84 (D): 1.548 -0.271 ----- 1.256 -1.415 0.288 RESID 85 (F): 3.572 1.218 ----- ----- -1.054 0.313 RESID 86 (V): -1.914 0.176 ----- -0.122 1.446 0.804 RESID 87 (V): -1.545 -0.230 ----- 0.684 -0.208 0.089 RESID 88 (V): -0.559 -0.263 ----- 1.275 0.532 0.280 RESID 89 (A): -3.387 0.055 ----- ----- 0.336 -0.024 RESID 90 (K): 2.423 -0.026 ----- 1.092 -0.327 -0.245 RESID 91 (K): -0.961 -0.251 ----- 1.845 -0.035 -0.281 RESID 92 (G): -2.052 ----- ----- -0.053 ----- 0.445 RESID 93 (V): -0.600 -0.114 ----- -0.220 -1.800 0.929 RESID 94 (A): 1.844 -0.117 ----- ----- -0.059 -0.384 RESID 95 (D): -2.819 -0.367 ----- 1.345 -0.697 -0.488 RESID 96 (L): -0.344 -0.161 ----- 0.407 -1.498 0.071 RESID 97 (D): 0.780 -0.006 ----- -2.541 -1.076 -0.206 RESID 98 (N): -3.987 -0.228 ----- 0.550 -1.705 -0.261 RESID 99 (R): -0.130 0.092 ----- -0.121 -0.783 -0.352 RESID 100 (A): 2.282 0.000 ----- 0.348 0.997 0.338 RESID 101 (L): 1.974 0.129 ----- 0.831 -0.102 1.090 RESID 102 (S): 0.971 0.093 ----- ----- -0.290 0.224 RESID 103 (E): 2.525 0.074 ----- 0.650 0.055 0.467 RESID 104 (A): 1.404 -0.056 ----- 0.701 -0.573 0.143 RESID 105 (L): -3.475 -0.337 ----- 0.071 -0.394 0.497 RESID 106 (E): 0.246 0.072 ----- 1.005 0.187 -0.311 RESID 107 (K): -2.347 -0.209 ----- 1.774 0.764 0.498 RESID 108 (L): -0.719 -0.090 ----- -0.051 0.788 -0.166 RESID 109 (W): 0.189 ----- ----- -2.340 1.702 0.649 RESID 110 (R): 0.214 0.585 ----- 0.684 -0.306 0.571 RESID 111 (R): 1.874 0.083 ----- 1.122 -0.296 0.405 RESID 112 (H): -1.516 0.155 ----- 1.555 1.962 -0.234 RESID 113 (C): -1.008 0.194 ----- 2.390 -0.928 0.262 RESID 114 (R): 1.392 0.137 ----- 0.648 0.109 0.174 RESID 115 (L): 1.186 -0.109 ----- 0.339 0.202 0.793 RESID 116 (A): -2.884 0.156 ----- ----- 0.289 0.108 RESID 117 (R): -0.139 0.005 ----- 0.914 0.177 -0.318 RESID 118 (G): 1.493 ----- ----- 0.868 ----- 0.721 DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 106 Average Difference: 0.642 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 108 Average Difference: -0.001 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 92 Average Difference: -0.569 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 100 Average Difference: -0.289 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 106 Average Difference: -0.105 +/- 0.597 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.192 0.999 RESID 3 (K): CB 32.966 32.966 33.290 -0.324 RESID 4 (L): N 125.667 125.667 127.599 -1.932 RESID 4 (L): HA 4.387 4.387 4.472 -0.085 RESID 4 (L): CA 54.667 54.667 54.430 0.237 RESID 4 (L): CB 42.618 42.618 42.803 -0.185 RESID 4 (L): H 8.498 8.498 8.796 -0.298 RESID 5 (A): N 126.419 126.419 130.196 -3.777 RESID 5 (A): HA 4.371 4.371 4.444 -0.073 RESID 5 (A): CB 19.337 19.337 18.839 0.498 RESID 5 (A): H 8.435 8.435 8.447 -0.012 RESID 6 (F): N 124.718 124.718 123.554 1.164 RESID 6 (F): H 8.714 8.714 7.779 0.935 RESID 7 (P): HA 4.236 4.236 4.451 -0.215 RESID 7 (P): CA 63.736 63.736 62.295 1.441 RESID 7 (P): CB 32.402 32.402 32.609 -0.207 RESID 8 (R): N 124.351 124.351 120.124 4.227 RESID 8 (R): HA 3.784 3.784 4.106 -0.322 RESID 8 (R): CA 59.972 59.972 58.202 1.770 RESID 8 (R): CB 30.256 30.256 29.559 0.697 RESID 8 (R): H 8.650 8.650 8.741 -0.091 RESID 9 (E): N 117.015 117.015 118.294 -1.279 RESID 9 (E): HA 4.241 4.241 4.340 -0.099 RESID 9 (E): CA 58.536 58.536 56.435 2.101 RESID 9 (E): CB 28.286 28.286 29.500 -1.214 RESID 9 (E): H 9.522 9.522 8.420 1.102 RESID 10 (L): N 116.269 116.269 122.416 -6.147 RESID 10 (L): HA 4.682 4.682 4.437 0.245 RESID 10 (L): CA 54.324 54.324 54.817 -0.493 RESID 10 (L): CB 42.305 42.305 40.800 1.505 RESID 10 (L): H 7.285 7.285 7.636 -0.351 RESID 11 (R): N 116.982 116.982 123.858 -6.876 RESID 11 (R): HA 5.045 5.045 4.545 0.500 RESID 11 (R): CA 55.671 55.671 54.383 1.288 RESID 11 (R): CB 32.827 32.827 31.520 1.307 RESID 11 (R): H 7.618 7.618 7.872 -0.254 RESID 12 (L): N 119.127 119.127 121.778 -2.651 RESID 12 (L): HA 4.329 4.329 4.402 -0.073 RESID 12 (L): CA 54.115 54.115 54.866 -0.751 RESID 12 (L): CB 41.683 41.683 39.832 1.851 RESID 12 (L): H 7.289 7.289 8.536 -1.247 RESID 13 (L): N 123.181 123.181 127.296 -4.115 RESID 13 (L): HA 4.747 4.747 4.492 0.255 RESID 13 (L): CA 56.190 56.190 56.098 0.092 RESID 13 (L): CB 46.234 46.234 43.012 3.222 RESID 13 (L): H 8.816 8.816 8.547 0.269 RESID 14 (T): N 111.810 111.810 111.032 0.778 RESID 14 (T): HA 5.104 5.104 4.574 0.530 RESID 14 (T): H 8.321 8.321 7.822 0.499 RESID 16 (S): HA 4.282 4.282 4.416 -0.134 RESID 16 (S): CB 62.228 62.228 63.542 -1.314 RESID 17 (Q): N 122.336 122.336 128.448 -6.112 RESID 17 (Q): HA 4.078 4.078 4.250 -0.172 RESID 17 (Q): CA 58.122 58.122 57.767 0.355 RESID 17 (Q): CB 29.103 29.103 28.224 0.879 RESID 17 (Q): H 7.967 7.967 8.940 -0.973 RESID 18 (F): N 119.658 119.658 118.629 1.029 RESID 18 (F): CA 61.640 61.640 61.236 0.404 RESID 18 (F): CB 38.490 38.490 38.573 -0.083 RESID 18 (F): H 7.733 7.733 7.970 -0.237 RESID 19 (T): N 116.141 116.141 114.052 2.089 RESID 19 (T): HA 3.911 3.911 4.439 -0.528 RESID 19 (T): CA 67.058 67.058 64.257 2.801 RESID 19 (T): CB 68.790 68.790 70.081 -1.291 RESID 19 (T): H 8.622 8.622 7.740 0.882 RESID 20 (F): N 119.904 119.904 122.328 -2.424 RESID 20 (F): HA 4.149 4.149 4.282 -0.133 RESID 20 (F): CB 39.260 39.260 39.596 -0.337 RESID 20 (F): H 7.728 7.728 7.773 -0.045 RESID 21 (V): N 117.896 117.896 114.219 3.677 RESID 21 (V): HA 3.082 3.082 4.000 -0.918 RESID 21 (V): CA 66.336 66.336 64.185 2.151 RESID 21 (V): CB 31.589 31.589 31.890 -0.301 RESID 21 (V): H 6.861 6.861 8.323 -1.462 RESID 22 (F): N 114.352 114.352 120.922 -6.570 RESID 22 (F): HA 4.011 4.011 4.353 -0.342 RESID 22 (F): CB 38.585 38.585 38.940 -0.355 RESID 22 (F): H 7.653 7.653 8.051 -0.398 RESID 23 (Q): N 116.245 116.245 117.752 -1.507 RESID 23 (Q): HA 4.033 4.033 3.975 0.058 RESID 23 (Q): CA 58.415 58.415 57.776 0.639 RESID 23 (Q): CB 28.950 28.950 28.793 0.157 RESID 23 (Q): H 7.928 7.928 8.186 -0.258 RESID 24 (Q): N 114.087 114.087 117.489 -3.402 RESID 24 (Q): HA 4.425 4.425 4.629 -0.204 RESID 24 (Q): CA 54.691 54.691 53.129 1.562 RESID 24 (Q): CB 29.457 29.457 30.316 -0.859 RESID 24 (Q): H 6.731 6.731 7.475 -0.744 RESID 25 (P): HA 5.028 5.028 4.565 0.463 RESID 25 (P): CA 63.179 63.179 62.731 0.448 RESID 25 (P): CB 32.577 32.577 31.411 1.166 RESID 26 (Q): N 120.107 120.107 125.710 -5.603 RESID 26 (Q): CA 55.279 55.279 55.546 -0.267 RESID 26 (Q): CB 30.556 30.556 29.404 1.152 RESID 26 (Q): H 9.622 9.622 8.853 0.769 RESID 27 (R): N 125.712 125.712 127.000 -1.288 RESID 27 (R): HA 5.220 5.220 4.323 0.897 RESID 27 (R): CA 56.125 56.125 55.867 0.258 RESID 27 (R): CB 34.641 34.641 30.094 4.547 RESID 27 (R): H 9.068 9.068 8.749 0.319 RESID 28 (A): N 123.402 123.402 128.169 -4.767 RESID 28 (A): HA 4.514 4.514 4.921 -0.407 RESID 28 (A): CB 21.919 21.919 22.344 -0.425 RESID 28 (A): H 8.102 8.102 8.758 -0.656 RESID 29 (G): N 109.532 109.532 107.827 1.705 RESID 29 (G): CA 46.884 46.884 44.925 1.959 RESID 29 (G): H 8.572 8.572 8.566 0.006 RESID 30 (T): N 113.168 113.168 117.513 -4.345 RESID 30 (T): HA 4.953 4.953 4.852 0.101 RESID 30 (T): H 9.199 9.199 8.241 0.958 RESID 31 (P): HA 4.297 4.297 4.215 0.082 RESID 31 (P): CA 65.511 65.511 65.687 -0.176 RESID 31 (P): CB 30.983 30.983 32.029 -1.046 RESID 32 (Q): N 110.281 110.281 116.779 -6.498 RESID 32 (Q): HA 4.195 4.195 4.206 -0.011 RESID 32 (Q): CA 58.478 58.478 57.684 0.794 RESID 32 (Q): CB 28.996 28.996 29.070 -0.074 RESID 32 (Q): H 7.403 7.403 8.398 -0.995 RESID 33 (I): N 118.254 118.254 116.938 1.316 RESID 33 (I): CA 60.240 60.240 59.537 0.703 RESID 33 (I): CB 42.791 42.791 39.944 2.846 RESID 33 (I): H 7.353 7.353 7.694 -0.341 RESID 34 (T): N 122.650 122.650 126.352 -3.702 RESID 34 (T): HA 4.946 4.946 4.805 0.141 RESID 34 (T): CA 61.792 61.792 62.327 -0.535 RESID 34 (T): CB 71.752 71.752 69.898 1.854 RESID 34 (T): H 8.787 8.787 9.008 -0.222 RESID 35 (I): N 123.778 123.778 128.064 -4.286 RESID 35 (I): HA 5.161 5.161 4.545 0.616 RESID 35 (I): CA 61.713 61.713 60.660 1.053 RESID 35 (I): CB 40.043 40.043 38.911 1.132 RESID 35 (I): H 9.109 9.109 9.050 0.059 RESID 36 (L): N 132.558 132.558 127.456 5.102 RESID 36 (L): HA 5.634 5.634 5.555 0.079 RESID 36 (L): CA 53.244 53.244 52.917 0.327 RESID 36 (L): CB 44.498 44.498 44.941 -0.442 RESID 36 (L): H 9.500 9.500 8.640 0.860 RESID 37 (G): N 106.940 106.940 107.476 -0.536 RESID 37 (G): CA 45.258 45.258 45.472 -0.214 RESID 37 (G): H 9.058 9.058 7.840 1.218 RESID 38 (R): N 121.378 121.378 120.186 1.192 RESID 38 (R): HA 4.652 4.652 4.809 -0.157 RESID 38 (R): CA 56.285 56.285 55.684 0.601 RESID 38 (R): CB 35.176 35.176 32.578 2.598 RESID 38 (R): H 8.384 8.384 8.368 0.016 RESID 39 (L): N 129.596 129.596 118.983 10.613 RESID 39 (L): CB 42.472 42.472 42.868 -0.396 RESID 39 (L): H 9.030 9.030 7.993 1.037 RESID 40 (N): N 119.921 119.921 122.269 -2.348 RESID 40 (N): CA 51.546 51.546 52.391 -0.845 RESID 40 (N): CB 41.088 41.088 41.156 -0.068 RESID 40 (N): H 8.186 8.186 8.161 0.025 RESID 41 (S): N 112.600 112.600 117.670 -5.070 RESID 41 (S): HA 4.484 4.484 4.626 -0.142 RESID 41 (S): CB 62.949 62.949 62.292 0.657 RESID 41 (S): H 8.646 8.646 8.667 -0.021 RESID 42 (L): N 120.612 120.612 124.869 -4.257 RESID 42 (L): HA 4.334 4.334 4.561 -0.227 RESID 42 (L): CA 54.828 54.828 54.579 0.249 RESID 42 (L): CB 43.713 43.713 42.299 1.414 RESID 42 (L): H 8.538 8.538 8.399 0.139 RESID 43 (G): N 105.922 105.922 108.020 -2.098 RESID 43 (G): CA 45.271 45.271 45.777 -0.506 RESID 43 (G): H 8.317 8.317 8.078 0.239 RESID 44 (H): N 114.144 114.144 121.022 -6.878 RESID 44 (H): HA 5.065 5.065 4.953 0.112 RESID 44 (H): H 7.145 7.145 7.746 -0.601 RESID 45 (P): HA 5.403 5.403 4.550 0.853 RESID 45 (P): CA 62.561 62.561 63.555 -0.994 RESID 45 (P): CB 33.097 33.097 32.661 0.436 RESID 46 (R): N 116.294 116.294 124.168 -7.874 RESID 46 (R): HA 5.156 5.156 4.785 0.371 RESID 46 (R): CA 56.154 56.154 54.938 1.216 RESID 46 (R): CB 37.970 37.970 34.432 3.538 RESID 46 (R): H 8.919 8.919 8.714 0.205 RESID 47 (I): N 117.069 117.069 123.054 -5.985 RESID 47 (I): HA 5.684 5.684 4.470 1.214 RESID 47 (I): CA 58.820 58.820 59.357 -0.537 RESID 47 (I): CB 41.712 41.712 41.339 0.373 RESID 47 (I): H 9.106 9.106 8.470 0.636 RESID 48 (G): N 116.903 116.903 116.663 0.240 RESID 48 (G): CA 44.529 44.529 44.127 0.402 RESID 48 (G): H 9.276 9.276 8.666 0.610 RESID 49 (L): N 123.729 123.729 128.310 -4.581 RESID 49 (L): HA 5.441 5.441 4.856 0.585 RESID 49 (L): CA 54.362 54.362 54.443 -0.081 RESID 49 (L): CB 45.545 45.545 42.972 2.573 RESID 49 (L): H 8.957 8.957 8.659 0.298 RESID 50 (T): N 120.870 120.870 124.727 -3.857 RESID 50 (T): HA 4.616 4.616 4.619 -0.003 RESID 50 (T): H 9.419 9.419 9.092 0.327 RESID 51 (V): HA 4.356 4.356 4.237 0.119 RESID 51 (V): CA 60.110 60.110 59.856 0.254 RESID 51 (V): CB 32.291 32.291 35.100 -2.809 RESID 52 (A): N 129.415 129.415 130.137 -0.722 RESID 52 (A): CB 19.312 19.312 21.771 -2.459 RESID 52 (A): H 9.046 9.046 9.378 -0.332 RESID 53 (K): N 125.023 125.023 118.608 6.415 RESID 53 (K): HA 4.089 4.089 4.248 -0.159 RESID 53 (K): CA 58.735 58.735 57.502 1.233 RESID 53 (K): CB 32.096 32.096 32.312 -0.216 RESID 53 (K): H 8.811 8.811 8.547 0.264 RESID 54 (K): N 114.126 114.126 113.846 0.280 RESID 54 (K): HA 4.041 4.041 4.419 -0.378 RESID 54 (K): CA 57.953 57.953 56.940 1.013 RESID 54 (K): CB 31.930 31.930 33.017 -1.087 RESID 54 (K): H 8.073 8.073 7.772 0.301 RESID 55 (N): N 115.234 115.234 118.302 -3.068 RESID 55 (N): HA 4.858 4.858 4.707 0.151 RESID 55 (N): CA 53.777 53.777 54.322 -0.544 RESID 55 (N): CB 39.529 39.529 40.231 -0.702 RESID 55 (N): H 7.434 7.434 7.696 -0.262 RESID 56 (V): N 121.000 121.000 121.422 -0.422 RESID 56 (V): HA 4.173 4.173 4.310 -0.137 RESID 56 (V): CA 61.761 61.761 61.666 0.095 RESID 56 (V): CB 33.033 33.033 32.441 0.592 RESID 56 (V): H 7.764 7.764 7.322 0.442 RESID 57 (R): N 125.781 125.781 124.605 1.176 RESID 57 (R): HA 4.200 4.200 4.428 -0.228 RESID 57 (R): CA 58.646 58.646 56.036 2.610 RESID 57 (R): CB 31.004 31.004 30.742 0.262 RESID 57 (R): H 8.441 8.441 8.540 -0.099 RESID 58 (R): N 118.159 118.159 118.981 -0.822 RESID 58 (R): HA 4.594 4.594 4.524 0.070 RESID 58 (R): H 8.250 8.250 7.753 0.497 RESID 60 (H): N 116.957 116.957 117.208 -0.251 RESID 60 (H): HA 4.435 4.435 4.298 0.137 RESID 60 (H): CA 59.605 59.605 59.660 -0.055 RESID 60 (H): CB 29.947 29.947 29.619 0.328 RESID 60 (H): H 7.600 7.600 8.181 -0.581 RESID 61 (E): N 119.542 119.542 119.354 0.188 RESID 61 (E): HA 4.429 4.429 4.077 0.352 RESID 61 (E): CA 57.628 57.628 59.054 -1.426 RESID 61 (E): CB 29.805 29.805 28.508 1.297 RESID 61 (E): H 6.702 6.702 8.457 -1.755 RESID 62 (R): N 120.227 120.227 119.485 0.742 RESID 62 (R): HA 3.733 3.733 3.979 -0.246 RESID 62 (R): CA 61.531 61.531 59.447 2.084 RESID 62 (R): CB 29.612 29.612 30.193 -0.581 RESID 62 (R): H 7.951 7.951 7.826 0.125 RESID 63 (N): N 116.757 116.757 115.294 1.463 RESID 63 (N): HA 4.434 4.434 4.781 -0.347 RESID 63 (N): CA 56.208 56.208 54.030 2.178 RESID 63 (N): CB 37.825 37.825 38.475 -0.650 RESID 63 (N): H 8.365 8.365 7.924 0.441 RESID 64 (R): N 123.093 123.093 120.391 2.702 RESID 64 (R): HA 4.056 4.056 4.403 -0.347 RESID 64 (R): CA 60.138 60.138 58.497 1.641 RESID 64 (R): CB 30.832 30.832 31.071 -0.239 RESID 64 (R): H 7.770 7.770 7.887 -0.117 RESID 65 (I): N 117.911 117.911 119.797 -1.886 RESID 65 (I): HA 3.525 3.525 3.860 -0.335 RESID 65 (I): CA 64.715 64.715 63.380 1.335 RESID 65 (I): CB 37.645 37.645 37.345 0.300 RESID 65 (I): H 8.121 8.121 8.667 -0.546 RESID 66 (K): N 122.635 122.635 116.348 6.287 RESID 66 (K): HA 3.771 3.771 4.342 -0.571 RESID 66 (K): CA 60.935 60.935 57.635 3.300 RESID 66 (K): CB 32.424 32.424 31.742 0.681 RESID 66 (K): H 8.337 8.337 7.594 0.743 RESID 67 (R): N 119.137 119.137 120.642 -1.505 RESID 67 (R): HA 4.008 4.008 4.146 -0.138 RESID 67 (R): CA 59.989 59.989 59.118 0.871 RESID 67 (R): CB 30.035 30.035 30.106 -0.071 RESID 67 (R): H 8.257 8.257 7.503 0.754 RESID 68 (L): N 119.084 119.084 120.390 -1.306 RESID 68 (L): HA 4.108 4.108 4.242 -0.134 RESID 68 (L): CA 58.022 58.022 57.902 0.120 RESID 68 (L): CB 41.602 41.602 41.266 0.336 RESID 68 (L): H 8.427 8.427 7.942 0.485 RESID 69 (T): N 118.019 118.019 112.670 5.349 RESID 69 (T): CA 67.701 67.701 65.966 1.736 RESID 69 (T): H 8.433 8.433 7.806 0.627 RESID 70 (R): N 122.713 122.713 121.254 1.459 RESID 70 (R): CA 61.410 61.410 58.971 2.439 RESID 70 (R): CB 30.050 30.050 30.376 -0.326 RESID 70 (R): H 8.346 8.346 7.565 0.781 RESID 71 (E): N 118.890 118.890 120.230 -1.340 RESID 71 (E): HA 4.266 4.266 4.144 0.122 RESID 71 (E): CA 59.481 59.481 59.500 -0.019 RESID 71 (E): CB 29.316 29.316 29.279 0.037 RESID 71 (E): H 8.334 8.334 8.212 0.122 RESID 72 (S): N 114.922 114.922 115.733 -0.811 RESID 72 (S): HA 4.243 4.243 4.495 -0.252 RESID 72 (S): CA 61.292 61.292 61.688 -0.396 RESID 72 (S): CB 63.065 63.065 63.080 -0.015 RESID 72 (S): H 8.205 8.205 8.491 -0.286 RESID 73 (F): N 122.665 122.665 124.228 -1.563 RESID 73 (F): HA 3.109 3.109 4.213 -1.104 RESID 73 (F): CB 39.535 39.535 39.120 0.415 RESID 73 (F): H 7.788 7.788 7.946 -0.158 RESID 74 (R): N 119.417 119.417 119.857 -0.440 RESID 74 (R): HA 3.897 3.897 3.813 0.084 RESID 74 (R): CA 59.201 59.201 58.851 0.350 RESID 74 (R): CB 29.981 29.981 30.397 -0.416 RESID 74 (R): H 8.580 8.580 7.959 0.621 RESID 75 (L): N 117.144 117.144 117.117 0.027 RESID 75 (L): HA 4.096 4.096 4.117 -0.021 RESID 75 (L): CA 57.217 57.217 56.602 0.615 RESID 75 (L): CB 42.788 42.788 41.426 1.362 RESID 75 (L): H 7.903 7.903 7.917 -0.014 RESID 76 (R): N 113.888 113.888 117.354 -3.466 RESID 76 (R): HA 4.423 4.423 4.214 0.209 RESID 76 (R): CA 54.487 54.487 53.766 0.722 RESID 76 (R): CB 31.867 31.867 28.957 2.910 RESID 76 (R): H 6.736 6.736 7.187 -0.451 RESID 77 (Q): N 120.009 120.009 119.967 0.042 RESID 77 (Q): CA 60.256 60.256 58.814 1.442 RESID 77 (Q): CB 28.588 28.588 27.367 1.221 RESID 77 (Q): H 7.273 7.273 7.411 -0.138 RESID 78 (H): N 114.954 114.954 117.058 -2.104 RESID 78 (H): HA 4.445 4.445 4.407 0.038 RESID 78 (H): CA 57.800 57.800 57.535 0.265 RESID 78 (H): CB 29.402 29.402 29.942 -0.540 RESID 78 (H): H 8.389 8.389 8.088 0.301 RESID 79 (E): N 118.231 118.231 117.787 0.444 RESID 79 (E): HA 4.407 4.407 4.586 -0.179 RESID 79 (E): CA 55.392 55.392 55.152 0.240 RESID 79 (E): CB 31.296 31.296 29.361 1.935 RESID 79 (E): H 7.717 7.717 7.732 -0.015 RESID 80 (L): N 119.751 119.751 116.772 2.979 RESID 80 (L): HA 4.554 4.554 4.946 -0.392 RESID 80 (L): H 6.859 6.859 7.193 -0.334 RESID 81 (P): HA 4.571 4.571 4.703 -0.132 RESID 81 (P): CA 61.725 61.725 62.136 -0.411 RESID 81 (P): CB 32.332 32.332 32.798 -0.466 RESID 82 (A): N 122.525 122.525 123.913 -1.388 RESID 82 (A): HA 3.758 3.758 4.743 -0.985 RESID 82 (A): CB 15.908 15.908 18.755 -2.847 RESID 82 (A): H 8.425 8.425 8.594 -0.169 RESID 83 (M): N 122.963 122.963 121.964 0.999 RESID 83 (M): HA 4.387 4.387 4.720 -0.333 RESID 83 (M): CA 54.002 54.002 54.191 -0.189 RESID 83 (M): CB 35.655 35.655 37.403 -1.748 RESID 83 (M): H 7.851 7.851 8.063 -0.212 RESID 84 (D): N 121.733 121.733 121.394 0.339 RESID 84 (D): HA 4.752 4.752 4.946 -0.194 RESID 84 (D): CA 53.638 53.638 53.316 0.322 RESID 84 (D): CB 41.990 41.990 40.673 1.317 RESID 84 (D): H 8.393 8.393 8.459 -0.066 RESID 85 (F): N 121.368 121.368 127.285 -5.917 RESID 85 (F): HA 5.956 5.956 4.515 1.441 RESID 85 (F): CB 42.080 42.080 39.253 2.827 RESID 85 (F): H 8.849 8.849 9.070 -0.221 RESID 86 (V): N 120.431 120.431 126.863 -6.432 RESID 86 (V): HA 4.616 4.616 4.458 0.158 RESID 86 (V): CA 60.874 60.874 61.837 -0.963 RESID 86 (V): CB 34.882 34.882 32.525 2.357 RESID 86 (V): H 9.407 9.407 8.274 1.133 RESID 87 (V): N 127.860 127.860 130.982 -3.122 RESID 87 (V): HA 4.617 4.617 4.866 -0.249 RESID 87 (V): CA 61.420 61.420 60.359 1.061 RESID 87 (V): CB 32.122 32.122 32.300 -0.178 RESID 87 (V): H 8.843 8.843 9.108 -0.265 RESID 88 (V): N 128.150 128.150 128.907 -0.757 RESID 88 (V): HA 4.655 4.655 4.240 0.415 RESID 88 (V): CA 61.265 61.265 61.376 -0.111 RESID 88 (V): CB 33.439 33.439 31.890 1.550 RESID 88 (V): H 9.538 9.538 9.102 0.436 RESID 89 (A): N 128.337 128.337 132.099 -3.762 RESID 89 (A): HA 4.604 4.604 4.451 0.153 RESID 89 (A): CB 20.871 20.871 19.759 1.112 RESID 89 (A): H 8.170 8.170 8.001 0.169 RESID 90 (K): N 123.110 123.110 124.746 -1.636 RESID 90 (K): HA 4.477 4.477 4.453 0.024 RESID 90 (K): CA 55.110 55.110 54.567 0.543 RESID 90 (K): CB 33.455 33.455 33.919 -0.463 RESID 90 (K): H 8.231 8.231 8.386 -0.155 RESID 91 (K): N 119.291 119.291 121.125 -1.834 RESID 91 (K): HA 4.048 4.048 4.065 -0.017 RESID 91 (K): CA 59.171 59.171 58.197 0.974 RESID 91 (K): CB 32.219 32.219 32.382 -0.163 RESID 91 (K): H 8.162 8.162 8.685 -0.523 RESID 92 (G): N 112.991 112.991 114.139 -1.148 RESID 92 (G): CA 45.136 45.136 45.154 -0.018 RESID 92 (G): H 8.783 8.783 8.463 0.320 RESID 93 (V): N 122.937 122.937 122.558 0.379 RESID 93 (V): HA 3.730 3.730 3.805 -0.075 RESID 93 (V): CA 64.911 64.911 65.364 -0.453 RESID 93 (V): CB 29.998 29.998 31.653 -1.655 RESID 93 (V): H 8.363 8.363 7.550 0.813 RESID 94 (A): N 119.882 119.882 117.857 2.025 RESID 94 (A): HA 4.096 4.096 4.242 -0.146 RESID 94 (A): CB 18.669 18.669 18.589 0.080 RESID 94 (A): H 7.960 7.960 8.300 -0.340 RESID 95 (D): N 114.705 114.705 117.365 -2.660 RESID 95 (D): HA 4.492 4.492 4.784 -0.292 RESID 95 (D): CA 54.861 54.861 54.267 0.594 RESID 95 (D): CB 40.883 40.883 41.319 -0.437 RESID 95 (D): H 7.360 7.360 7.843 -0.483 RESID 96 (L): N 120.424 120.424 120.445 -0.021 RESID 96 (L): HA 4.458 4.458 4.645 -0.187 RESID 96 (L): CA 54.357 54.357 53.781 0.576 RESID 96 (L): CB 42.433 42.433 43.289 -0.857 RESID 96 (L): H 7.389 7.389 7.707 -0.318 RESID 97 (D): N 123.018 123.018 120.953 2.065 RESID 97 (D): HA 4.530 4.530 4.622 -0.092 RESID 97 (D): CA 52.835 52.835 53.963 -1.128 RESID 97 (D): CB 40.502 40.502 42.577 -2.075 RESID 97 (D): H 8.473 8.473 8.248 0.225 RESID 98 (N): N 117.692 117.692 121.216 -3.524 RESID 98 (N): HA 4.136 4.136 4.451 -0.315 RESID 98 (N): CA 56.865 56.865 55.380 1.485 RESID 98 (N): CB 36.940 36.940 38.590 -1.650 RESID 98 (N): H 8.651 8.651 8.721 -0.070 RESID 99 (R): N 120.819 120.819 120.459 0.360 RESID 99 (R): HA 4.053 4.053 4.021 0.032 RESID 99 (R): CA 59.498 59.498 58.286 1.212 RESID 99 (R): CB 29.317 29.317 30.123 -0.807 RESID 99 (R): H 8.191 8.191 9.053 -0.862 RESID 100 (A): N 122.928 122.928 121.681 1.247 RESID 100 (A): HA 4.151 4.151 4.054 0.097 RESID 100 (A): CA 55.049 55.049 55.110 -0.061 RESID 100 (A): CB 18.997 18.997 18.213 0.784 RESID 100 (A): H 8.524 8.524 7.994 0.530 RESID 101 (L): N 120.795 120.795 114.932 5.863 RESID 101 (L): HA 4.098 4.098 4.218 -0.120 RESID 101 (L): CA 58.235 58.235 57.646 0.589 RESID 101 (L): CB 41.509 41.509 41.260 0.249 RESID 101 (L): H 8.961 8.961 7.607 1.354 RESID 102 (S): N 115.314 115.314 115.423 -0.109 RESID 102 (S): HA 4.123 4.123 4.124 -0.001 RESID 102 (S): CB 62.761 62.761 62.881 -0.120 RESID 102 (S): H 8.459 8.459 7.622 0.837 RESID 103 (E): N 122.468 122.468 120.908 1.560 RESID 103 (E): HA 4.130 4.130 4.072 0.058 RESID 103 (E): CA 59.468 59.468 58.785 0.683 RESID 103 (E): CB 29.528 29.528 29.540 -0.012 RESID 103 (E): H 8.492 8.492 8.138 0.354 RESID 104 (A): N 123.159 123.159 121.402 1.757 RESID 104 (A): HA 4.090 4.090 4.121 -0.031 RESID 104 (A): CA 55.242 55.242 54.325 0.917 RESID 104 (A): CB 17.827 17.827 18.461 -0.634 RESID 104 (A): H 8.074 8.074 8.227 -0.153 RESID 105 (L): N 116.602 116.602 119.687 -3.085 RESID 105 (L): HA 3.552 3.552 3.778 -0.226 RESID 105 (L): CA 58.404 58.404 58.106 0.298 RESID 105 (L): CB 41.619 41.619 41.585 0.034 RESID 105 (L): H 8.318 8.318 7.540 0.778 RESID 106 (E): N 117.564 117.564 118.205 -0.641 RESID 106 (E): HA 4.232 4.232 4.035 0.197 RESID 106 (E): CA 60.416 60.416 59.042 1.374 RESID 106 (E): CB 28.925 28.925 28.874 0.051 RESID 106 (E): H 8.009 8.009 7.834 0.175 RESID 107 (K): N 117.286 117.286 119.070 -1.784 RESID 107 (K): HA 3.974 3.974 4.169 -0.195 RESID 107 (K): CA 59.907 59.907 57.895 2.012 RESID 107 (K): CB 32.381 32.381 31.611 0.770 RESID 107 (K): H 7.787 7.787 7.363 0.424 RESID 108 (L): N 120.504 120.504 118.245 2.259 RESID 108 (L): HA 3.979 3.979 4.404 -0.425 RESID 108 (L): CA 57.817 57.817 57.462 0.356 RESID 108 (L): CB 42.300 42.300 42.011 0.289 RESID 108 (L): H 7.875 7.875 7.753 0.122 RESID 109 (W): N 120.547 120.547 118.842 1.705 RESID 109 (W): CA 59.887 59.887 60.948 -1.061 RESID 109 (W): CB 30.763 30.763 28.300 2.462 RESID 109 (W): H 9.048 9.048 8.439 0.609 RESID 110 (R): N 117.678 117.678 119.227 -1.549 RESID 110 (R): HA 4.074 4.074 4.035 0.039 RESID 110 (R): CA 60.243 60.243 59.494 0.749 RESID 110 (R): CB 29.641 29.641 30.174 -0.533 RESID 110 (R): H 8.425 8.425 8.269 0.156 RESID 111 (R): N 121.156 121.156 117.909 3.247 RESID 111 (R): HA 4.175 4.175 4.267 -0.092 RESID 111 (R): CA 59.068 59.068 57.925 1.143 RESID 111 (R): CB 29.070 29.070 29.912 -0.842 RESID 111 (R): H 8.100 8.100 7.966 0.134 RESID 112 (H): N 118.118 118.118 120.002 -1.884 RESID 112 (H): HA 4.303 4.303 4.374 -0.071 RESID 112 (H): CA 61.535 61.535 59.699 1.836 RESID 112 (H): CB 31.917 31.917 30.344 1.573 RESID 112 (H): H 8.250 8.250 8.538 -0.288 RESID 113 (C): N 117.579 117.579 117.490 0.089 RESID 113 (C): HA 4.264 4.264 4.264 0.000 RESID 113 (C): CA 64.136 64.136 61.676 2.460 RESID 113 (C): CB 26.785 26.785 27.237 -0.452 RESID 113 (C): H 8.181 8.181 8.153 0.028 RESID 114 (R): N 120.172 120.172 117.859 2.313 RESID 114 (R): HA 4.147 4.147 4.201 -0.054 RESID 114 (R): CA 59.050 59.050 57.849 1.201 RESID 114 (R): CB 29.818 29.818 29.525 0.293 RESID 114 (R): H 7.870 7.870 7.656 0.214 RESID 115 (L): N 120.720 120.720 119.844 0.876 RESID 115 (L): HA 4.117 4.117 4.268 -0.151 RESID 115 (L): CA 57.362 57.362 56.729 0.633 RESID 115 (L): CB 41.902 41.902 42.188 -0.286 RESID 115 (L): H 8.690 8.690 7.543 1.147 RESID 116 (A): N 119.118 119.118 119.899 -0.781 RESID 116 (A): HA 4.367 4.367 4.174 0.193 RESID 116 (A): CB 19.088 19.088 19.244 -0.156 RESID 116 (A): H 7.751 7.751 8.139 -0.388 RESID 117 (R): N 117.010 117.010 120.076 -3.066 RESID 117 (R): HA 4.388 4.388 4.301 0.087 RESID 117 (R): CA 57.046 57.046 55.935 1.111 RESID 117 (R): CB 30.858 30.858 29.532 1.326 RESID 117 (R): H 7.602 7.602 7.644 -0.042 RESID 118 (G): N 108.836 108.836 112.686 -3.850 RESID 118 (G): CA 45.566 45.566 44.666 0.900 RESID 118 (G): H 8.087 8.087 8.186 -0.099 N HA C CA CB H RESID 4 (L): -1.932 -0.085 ----- 0.237 -0.185 -0.298 RESID 5 (A): -3.777 -0.073 ----- ----- 0.498 -0.012 RESID 6 (F): 1.164 ----- ----- ----- ----- 0.935 RESID 7 (P): ----- -0.215 ----- 1.441 -0.207 ----- RESID 8 (R): 4.227 -0.322 ----- 1.770 0.697 -0.091 RESID 9 (E): -1.279 -0.099 ----- 2.101 -1.214 1.102 RESID 10 (L): -6.147 0.245 ----- -0.493 1.505 -0.351 RESID 11 (R): -6.876 0.500 ----- 1.288 1.307 -0.254 RESID 12 (L): -2.651 -0.073 ----- -0.751 1.851 -1.247 RESID 13 (L): -4.115 0.255 ----- 0.092 3.222 0.269 RESID 14 (T): 0.778 0.530 ----- ----- ----- 0.499 RESID 16 (S): ----- -0.134 ----- ----- -1.314 ----- RESID 17 (Q): -6.112 -0.172 ----- 0.355 0.879 -0.973 RESID 18 (F): 1.029 ----- ----- 0.404 -0.083 -0.237 RESID 19 (T): 2.089 -0.528 ----- 2.801 -1.291 0.882 RESID 20 (F): -2.424 -0.133 ----- ----- -0.337 -0.045 RESID 21 (V): 3.677 -0.918 ----- 2.151 -0.301 -1.462 RESID 22 (F): -6.570 -0.342 ----- ----- -0.355 -0.398 RESID 23 (Q): -1.507 0.058 ----- 0.639 0.157 -0.258 RESID 24 (Q): -3.402 -0.204 ----- 1.562 -0.859 -0.744 RESID 25 (P): ----- 0.463 ----- 0.448 1.166 ----- RESID 26 (Q): -5.603 ----- ----- -0.267 1.152 0.769 RESID 27 (R): -1.288 0.897 ----- 0.258 4.547 0.319 RESID 28 (A): -4.767 -0.407 ----- ----- -0.425 -0.656 RESID 29 (G): 1.705 ----- ----- 1.959 ----- 0.006 RESID 30 (T): -4.345 0.101 ----- ----- ----- 0.958 RESID 31 (P): ----- 0.082 ----- -0.176 -1.046 ----- RESID 32 (Q): -6.498 -0.011 ----- 0.794 -0.074 -0.995 RESID 33 (I): 1.316 ----- ----- 0.703 2.846 -0.341 RESID 34 (T): -3.702 0.141 ----- -0.535 1.854 -0.222 RESID 35 (I): -4.286 0.616 ----- 1.053 1.132 0.059 RESID 36 (L): 5.102 0.079 ----- 0.327 -0.442 0.860 RESID 37 (G): -0.536 ----- ----- -0.214 ----- 1.218 RESID 38 (R): 1.192 -0.157 ----- 0.601 2.598 0.016 RESID 39 (L): 10.613 ----- ----- ----- -0.396 1.037 RESID 40 (N): -2.348 ----- ----- -0.845 -0.068 0.025 RESID 41 (S): -5.070 -0.142 ----- ----- 0.657 -0.021 RESID 42 (L): -4.257 -0.227 ----- 0.249 1.414 0.139 RESID 43 (G): -2.098 ----- ----- -0.506 ----- 0.239 RESID 44 (H): -6.878 0.112 ----- ----- ----- -0.601 RESID 45 (P): ----- 0.853 ----- -0.994 0.436 ----- RESID 46 (R): -7.874 0.371 ----- 1.216 3.538 0.205 RESID 47 (I): -5.985 1.214 ----- -0.537 0.373 0.636 RESID 48 (G): 0.240 ----- ----- 0.402 ----- 0.610 RESID 49 (L): -4.581 0.585 ----- -0.081 2.573 0.298 RESID 50 (T): -3.857 -0.003 ----- ----- ----- 0.327 RESID 51 (V): ----- 0.119 ----- 0.254 -2.809 ----- RESID 52 (A): -0.722 ----- ----- ----- -2.459 -0.332 RESID 53 (K): 6.415 -0.159 ----- 1.233 -0.216 0.264 RESID 54 (K): 0.280 -0.378 ----- 1.013 -1.087 0.301 RESID 55 (N): -3.068 0.151 ----- -0.544 -0.702 -0.262 RESID 56 (V): -0.422 -0.137 ----- 0.095 0.592 0.442 RESID 57 (R): 1.176 -0.228 ----- 2.610 0.262 -0.099 RESID 58 (R): -0.822 0.070 ----- ----- ----- 0.497 RESID 60 (H): -0.251 0.137 ----- -0.055 0.328 -0.581 RESID 61 (E): 0.188 0.352 ----- -1.426 1.297 -1.755 RESID 62 (R): 0.742 -0.246 ----- 2.084 -0.581 0.125 RESID 63 (N): 1.463 -0.347 ----- 2.178 -0.650 0.441 RESID 64 (R): 2.702 -0.347 ----- 1.641 -0.239 -0.117 RESID 65 (I): -1.886 -0.335 ----- 1.335 0.300 -0.546 RESID 66 (K): 6.287 -0.571 ----- 3.300 0.681 0.743 RESID 67 (R): -1.505 -0.138 ----- 0.871 -0.071 0.754 RESID 68 (L): -1.306 -0.134 ----- 0.120 0.336 0.485 RESID 69 (T): 5.349 ----- ----- 1.736 ----- 0.627 RESID 70 (R): 1.459 ----- ----- 2.439 -0.326 0.781 RESID 71 (E): -1.340 0.122 ----- -0.019 0.037 0.122 RESID 72 (S): -0.811 -0.252 ----- -0.396 -0.015 -0.286 RESID 73 (F): -1.563 -1.104 ----- ----- 0.415 -0.158 RESID 74 (R): -0.440 0.084 ----- 0.350 -0.416 0.621 RESID 75 (L): 0.027 -0.021 ----- 0.615 1.362 -0.014 RESID 76 (R): -3.466 0.209 ----- 0.722 2.910 -0.451 RESID 77 (Q): 0.042 ----- ----- 1.442 1.221 -0.138 RESID 78 (H): -2.104 0.038 ----- 0.265 -0.540 0.301 RESID 79 (E): 0.444 -0.179 ----- 0.240 1.935 -0.015 RESID 80 (L): 2.979 -0.392 ----- ----- ----- -0.334 RESID 81 (P): ----- -0.132 ----- -0.411 -0.466 ----- RESID 82 (A): -1.388 -0.985 ----- ----- -2.847 -0.169 RESID 83 (M): 0.999 -0.333 ----- -0.189 -1.748 -0.212 RESID 84 (D): 0.339 -0.194 ----- 0.322 1.317 -0.066 RESID 85 (F): -5.917 1.441 ----- ----- 2.827 -0.221 RESID 86 (V): -6.432 0.158 ----- -0.963 2.357 1.133 RESID 87 (V): -3.122 -0.249 ----- 1.061 -0.178 -0.265 RESID 88 (V): -0.757 0.415 ----- -0.111 1.550 0.436 RESID 89 (A): -3.762 0.153 ----- ----- 1.112 0.169 RESID 90 (K): -1.636 0.024 ----- 0.543 -0.463 -0.155 RESID 91 (K): -1.834 -0.017 ----- 0.974 -0.163 -0.523 RESID 92 (G): -1.148 ----- ----- -0.018 ----- 0.320 RESID 93 (V): 0.379 -0.075 ----- -0.453 -1.655 0.813 RESID 94 (A): 2.025 -0.146 ----- ----- 0.080 -0.340 RESID 95 (D): -2.660 -0.292 ----- 0.594 -0.437 -0.483 RESID 96 (L): -0.021 -0.187 ----- 0.576 -0.857 -0.318 RESID 97 (D): 2.065 -0.092 ----- -1.128 -2.075 0.225 RESID 98 (N): -3.524 -0.315 ----- 1.485 -1.650 -0.070 RESID 99 (R): 0.360 0.032 ----- 1.212 -0.807 -0.862 RESID 100 (A): 1.247 0.097 ----- -0.061 0.784 0.530 RESID 101 (L): 5.863 -0.120 ----- 0.589 0.249 1.354 RESID 102 (S): -0.109 -0.001 ----- ----- -0.120 0.837 RESID 103 (E): 1.560 0.058 ----- 0.683 -0.012 0.354 RESID 104 (A): 1.757 -0.031 ----- 0.917 -0.634 -0.153 RESID 105 (L): -3.085 -0.226 ----- 0.298 0.034 0.778 RESID 106 (E): -0.641 0.197 ----- 1.374 0.051 0.175 RESID 107 (K): -1.784 -0.195 ----- 2.012 0.770 0.424 RESID 108 (L): 2.259 -0.425 ----- 0.356 0.289 0.122 RESID 109 (W): 1.705 ----- ----- -1.061 2.462 0.609 RESID 110 (R): -1.549 0.039 ----- 0.749 -0.533 0.156 RESID 111 (R): 3.247 -0.092 ----- 1.143 -0.842 0.134 RESID 112 (H): -1.884 -0.071 ----- 1.836 1.573 -0.288 RESID 113 (C): 0.089 0.000 ----- 2.460 -0.452 0.028 RESID 114 (R): 2.313 -0.054 ----- 1.201 0.293 0.214 RESID 115 (L): 0.876 -0.151 ----- 0.633 -0.286 1.147 RESID 116 (A): -0.781 0.193 ----- ----- -0.156 -0.388 RESID 117 (R): -3.066 0.087 ----- 1.111 1.326 -0.042 RESID 118 (G): -3.850 ----- ----- 0.900 ----- -0.099 DATA CS_STAT_INFO N RMS: 3.389 ppm Count: 106 Average Difference: 0.940 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 108 Average Difference: -0.012 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 92 Average Difference: -0.643 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 100 Average Difference: -0.277 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 106 Average Difference: -0.084 +/- 0.569 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.690 0.501 RESID 3 (K): CB 32.966 32.966 34.292 -1.326 RESID 4 (L): N 125.667 125.667 122.370 3.297 RESID 4 (L): HA 4.387 4.387 4.271 0.116 RESID 4 (L): CA 54.667 54.667 54.533 0.134 RESID 4 (L): CB 42.618 42.618 39.156 3.462 RESID 4 (L): H 8.498 8.498 8.328 0.170 RESID 5 (A): N 126.419 126.419 125.489 0.930 RESID 5 (A): HA 4.371 4.371 4.633 -0.262 RESID 5 (A): CB 19.337 19.337 20.531 -1.194 RESID 5 (A): H 8.435 8.435 7.193 1.242 RESID 6 (F): N 124.718 124.718 122.267 2.451 RESID 6 (F): H 8.714 8.714 8.329 0.385 RESID 7 (P): HA 4.236 4.236 4.268 -0.032 RESID 7 (P): CA 63.736 63.736 64.839 -1.103 RESID 7 (P): CB 32.402 32.402 31.664 0.738 RESID 8 (R): N 124.351 124.351 117.374 6.977 RESID 8 (R): HA 3.784 3.784 4.198 -0.414 RESID 8 (R): CA 59.972 59.972 58.281 1.691 RESID 8 (R): CB 30.256 30.256 29.760 0.496 RESID 8 (R): H 8.650 8.650 8.077 0.573 RESID 9 (E): N 117.015 117.015 117.743 -0.728 RESID 9 (E): HA 4.241 4.241 4.568 -0.327 RESID 9 (E): CA 58.536 58.536 55.931 2.605 RESID 9 (E): CB 28.286 28.286 29.987 -1.701 RESID 9 (E): H 9.522 9.522 7.882 1.640 RESID 10 (L): N 116.269 116.269 120.650 -4.381 RESID 10 (L): HA 4.682 4.682 4.214 0.468 RESID 10 (L): CA 54.324 54.324 56.295 -1.971 RESID 10 (L): CB 42.305 42.305 42.014 0.291 RESID 10 (L): H 7.285 7.285 7.502 -0.217 RESID 11 (R): N 116.982 116.982 118.236 -1.254 RESID 11 (R): HA 5.045 5.045 4.171 0.874 RESID 11 (R): CA 55.671 55.671 57.505 -1.834 RESID 11 (R): CB 32.827 32.827 30.384 2.443 RESID 11 (R): H 7.618 7.618 8.097 -0.479 RESID 12 (L): N 119.127 119.127 122.951 -3.824 RESID 12 (L): HA 4.329 4.329 4.381 -0.052 RESID 12 (L): CA 54.115 54.115 53.872 0.243 RESID 12 (L): CB 41.683 41.683 40.737 0.946 RESID 12 (L): H 7.289 7.289 7.598 -0.309 RESID 13 (L): N 123.181 123.181 123.542 -0.361 RESID 13 (L): HA 4.747 4.747 4.611 0.136 RESID 13 (L): CA 56.190 56.190 55.158 1.032 RESID 13 (L): CB 46.234 46.234 41.552 4.682 RESID 13 (L): H 8.816 8.816 8.023 0.793 RESID 14 (T): N 111.810 111.810 119.103 -7.293 RESID 14 (T): HA 5.104 5.104 4.609 0.495 RESID 14 (T): H 8.321 8.321 8.304 0.017 RESID 16 (S): HA 4.282 4.282 4.610 -0.328 RESID 16 (S): CB 62.228 62.228 63.830 -1.602 RESID 17 (Q): N 122.336 122.336 127.964 -5.628 RESID 17 (Q): HA 4.078 4.078 4.179 -0.101 RESID 17 (Q): CA 58.122 58.122 58.049 0.073 RESID 17 (Q): CB 29.103 29.103 27.682 1.421 RESID 17 (Q): H 7.967 7.967 8.785 -0.818 RESID 18 (F): N 119.658 119.658 119.609 0.049 RESID 18 (F): CA 61.640 61.640 61.224 0.416 RESID 18 (F): CB 38.490 38.490 38.229 0.261 RESID 18 (F): H 7.733 7.733 7.654 0.078 RESID 19 (T): N 116.141 116.141 115.463 0.678 RESID 19 (T): HA 3.911 3.911 4.216 -0.305 RESID 19 (T): CA 67.058 67.058 65.903 1.155 RESID 19 (T): CB 68.790 68.790 68.657 0.133 RESID 19 (T): H 8.622 8.622 7.676 0.946 RESID 20 (F): N 119.904 119.904 121.719 -1.815 RESID 20 (F): HA 4.149 4.149 4.498 -0.349 RESID 20 (F): CB 39.260 39.260 40.313 -1.053 RESID 20 (F): H 7.728 7.728 7.575 0.153 RESID 21 (V): N 117.896 117.896 116.828 1.068 RESID 21 (V): HA 3.082 3.082 3.942 -0.860 RESID 21 (V): CA 66.336 66.336 65.501 0.835 RESID 21 (V): CB 31.589 31.589 31.627 -0.038 RESID 21 (V): H 6.861 6.861 8.757 -1.896 RESID 22 (F): N 114.352 114.352 119.854 -5.502 RESID 22 (F): HA 4.011 4.011 4.312 -0.301 RESID 22 (F): CB 38.585 38.585 39.137 -0.552 RESID 22 (F): H 7.653 7.653 7.754 -0.101 RESID 23 (Q): N 116.245 116.245 116.327 -0.082 RESID 23 (Q): HA 4.033 4.033 3.961 0.072 RESID 23 (Q): CA 58.415 58.415 57.448 0.967 RESID 23 (Q): CB 28.950 28.950 29.085 -0.135 RESID 23 (Q): H 7.928 7.928 7.453 0.475 RESID 24 (Q): N 114.087 114.087 116.657 -2.570 RESID 24 (Q): HA 4.425 4.425 4.445 -0.020 RESID 24 (Q): CA 54.691 54.691 53.825 0.866 RESID 24 (Q): CB 29.457 29.457 30.340 -0.883 RESID 24 (Q): H 6.731 6.731 7.242 -0.511 RESID 25 (P): HA 5.028 5.028 4.736 0.292 RESID 25 (P): CA 63.179 63.179 62.138 1.041 RESID 25 (P): CB 32.577 32.577 32.499 0.078 RESID 26 (Q): N 120.107 120.107 123.961 -3.854 RESID 26 (Q): CA 55.279 55.279 55.149 0.130 RESID 26 (Q): CB 30.556 30.556 29.848 0.708 RESID 26 (Q): H 9.622 9.622 8.248 1.374 RESID 27 (R): N 125.712 125.712 125.492 0.220 RESID 27 (R): HA 5.220 5.220 4.602 0.618 RESID 27 (R): CA 56.125 56.125 55.574 0.551 RESID 27 (R): CB 34.641 34.641 30.021 4.620 RESID 27 (R): H 9.068 9.068 8.605 0.463 RESID 28 (A): N 123.402 123.402 129.291 -5.889 RESID 28 (A): HA 4.514 4.514 4.820 -0.306 RESID 28 (A): CB 21.919 21.919 22.344 -0.425 RESID 28 (A): H 8.102 8.102 8.463 -0.361 RESID 29 (G): N 109.532 109.532 109.224 0.308 RESID 29 (G): CA 46.884 46.884 44.879 2.005 RESID 29 (G): H 8.572 8.572 8.304 0.268 RESID 30 (T): N 113.168 113.168 112.247 0.921 RESID 30 (T): HA 4.953 4.953 5.003 -0.050 RESID 30 (T): H 9.199 9.199 8.395 0.804 RESID 31 (P): HA 4.297 4.297 4.536 -0.239 RESID 31 (P): CA 65.511 65.511 64.770 0.741 RESID 31 (P): CB 30.983 30.983 32.163 -1.180 RESID 32 (Q): N 110.281 110.281 115.986 -5.705 RESID 32 (Q): HA 4.195 4.195 4.381 -0.186 RESID 32 (Q): CA 58.478 58.478 56.038 2.440 RESID 32 (Q): CB 28.996 28.996 30.017 -1.021 RESID 32 (Q): H 7.403 7.403 8.095 -0.692 RESID 33 (I): N 118.254 118.254 118.426 -0.172 RESID 33 (I): CA 60.240 60.240 60.149 0.091 RESID 33 (I): CB 42.791 42.791 40.190 2.601 RESID 33 (I): H 7.353 7.353 7.437 -0.084 RESID 34 (T): N 122.650 122.650 125.777 -3.127 RESID 34 (T): HA 4.946 4.946 4.964 -0.018 RESID 34 (T): CA 61.792 61.792 61.914 -0.123 RESID 34 (T): CB 71.752 71.752 70.617 1.135 RESID 34 (T): H 8.787 8.787 8.850 -0.063 RESID 35 (I): N 123.778 123.778 127.870 -4.092 RESID 35 (I): HA 5.161 5.161 5.058 0.103 RESID 35 (I): CA 61.713 61.713 60.641 1.072 RESID 35 (I): CB 40.043 40.043 38.367 1.676 RESID 35 (I): H 9.109 9.109 9.323 -0.214 RESID 36 (L): N 132.558 132.558 127.000 5.558 RESID 36 (L): HA 5.634 5.634 5.795 -0.161 RESID 36 (L): CA 53.244 53.244 52.449 0.795 RESID 36 (L): CB 44.498 44.498 46.218 -1.720 RESID 36 (L): H 9.500 9.500 9.174 0.326 RESID 37 (G): N 106.940 106.940 106.544 0.396 RESID 37 (G): CA 45.258 45.258 45.418 -0.160 RESID 37 (G): H 9.058 9.058 8.020 1.038 RESID 38 (R): N 121.378 121.378 118.332 3.046 RESID 38 (R): HA 4.652 4.652 4.711 -0.059 RESID 38 (R): CA 56.285 56.285 55.955 0.330 RESID 38 (R): CB 35.176 35.176 33.095 2.081 RESID 38 (R): H 8.384 8.384 8.466 -0.082 RESID 39 (L): N 129.596 129.596 123.547 6.049 RESID 39 (L): CB 42.472 42.472 43.901 -1.429 RESID 39 (L): H 9.030 9.030 8.587 0.443 RESID 40 (N): N 119.921 119.921 115.761 4.160 RESID 40 (N): CA 51.546 51.546 53.074 -1.528 RESID 40 (N): CB 41.088 41.088 40.058 1.030 RESID 40 (N): H 8.186 8.186 8.100 0.086 RESID 41 (S): N 112.600 112.600 118.055 -5.455 RESID 41 (S): HA 4.484 4.484 4.579 -0.095 RESID 41 (S): CB 62.949 62.949 62.559 0.390 RESID 41 (S): H 8.646 8.646 8.753 -0.107 RESID 42 (L): N 120.612 120.612 124.483 -3.871 RESID 42 (L): HA 4.334 4.334 4.526 -0.192 RESID 42 (L): CA 54.828 54.828 54.702 0.126 RESID 42 (L): CB 43.713 43.713 42.123 1.590 RESID 42 (L): H 8.538 8.538 8.228 0.310 RESID 43 (G): N 105.922 105.922 107.980 -2.058 RESID 43 (G): CA 45.271 45.271 45.300 -0.029 RESID 43 (G): H 8.317 8.317 7.953 0.364 RESID 44 (H): N 114.144 114.144 119.708 -5.564 RESID 44 (H): HA 5.065 5.065 4.952 0.113 RESID 44 (H): H 7.145 7.145 7.773 -0.628 RESID 45 (P): HA 5.403 5.403 5.150 0.253 RESID 45 (P): CA 62.561 62.561 61.955 0.606 RESID 45 (P): CB 33.097 33.097 33.282 -0.185 RESID 46 (R): N 116.294 116.294 122.445 -6.151 RESID 46 (R): HA 5.156 5.156 4.501 0.655 RESID 46 (R): CA 56.154 56.154 55.352 0.802 RESID 46 (R): CB 37.970 37.970 33.539 4.431 RESID 46 (R): H 8.919 8.919 8.315 0.604 RESID 47 (I): N 117.069 117.069 125.328 -8.259 RESID 47 (I): HA 5.684 5.684 4.230 1.454 RESID 47 (I): CA 58.820 58.820 60.525 -1.705 RESID 47 (I): CB 41.712 41.712 39.036 2.676 RESID 47 (I): H 9.106 9.106 8.589 0.517 RESID 48 (G): N 116.903 116.903 118.781 -1.878 RESID 48 (G): CA 44.529 44.529 44.154 0.375 RESID 48 (G): H 9.276 9.276 9.189 0.087 RESID 49 (L): N 123.729 123.729 126.307 -2.578 RESID 49 (L): HA 5.441 5.441 4.452 0.989 RESID 49 (L): CA 54.362 54.362 55.010 -0.648 RESID 49 (L): CB 45.545 45.545 42.013 3.532 RESID 49 (L): H 8.957 8.957 7.591 1.366 RESID 50 (T): N 120.870 120.870 125.739 -4.869 RESID 50 (T): HA 4.616 4.616 4.459 0.157 RESID 50 (T): H 9.419 9.419 8.972 0.447 RESID 51 (V): HA 4.356 4.356 4.376 -0.020 RESID 51 (V): CA 60.110 60.110 60.028 0.082 RESID 51 (V): CB 32.291 32.291 33.748 -1.457 RESID 52 (A): N 129.415 129.415 130.143 -0.728 RESID 52 (A): CB 19.312 19.312 20.948 -1.636 RESID 52 (A): H 9.046 9.046 8.339 0.707 RESID 53 (K): N 125.023 125.023 120.656 4.367 RESID 53 (K): HA 4.089 4.089 4.280 -0.191 RESID 53 (K): CA 58.735 58.735 58.069 0.666 RESID 53 (K): CB 32.096 32.096 32.305 -0.209 RESID 53 (K): H 8.811 8.811 8.776 0.035 RESID 54 (K): N 114.126 114.126 114.544 -0.418 RESID 54 (K): HA 4.041 4.041 4.294 -0.253 RESID 54 (K): CA 57.953 57.953 57.749 0.204 RESID 54 (K): CB 31.930 31.930 32.084 -0.154 RESID 54 (K): H 8.073 8.073 8.145 -0.072 RESID 55 (N): N 115.234 115.234 118.159 -2.925 RESID 55 (N): HA 4.858 4.858 4.933 -0.075 RESID 55 (N): CA 53.777 53.777 55.003 -1.226 RESID 55 (N): CB 39.529 39.529 41.287 -1.758 RESID 55 (N): H 7.434 7.434 7.822 -0.388 RESID 56 (V): N 121.000 121.000 118.975 2.025 RESID 56 (V): HA 4.173 4.173 4.341 -0.168 RESID 56 (V): CA 61.761 61.761 61.885 -0.124 RESID 56 (V): CB 33.033 33.033 33.169 -0.136 RESID 56 (V): H 7.764 7.764 8.208 -0.444 RESID 57 (R): N 125.781 125.781 125.351 0.430 RESID 57 (R): HA 4.200 4.200 4.636 -0.436 RESID 57 (R): CA 58.646 58.646 57.214 1.432 RESID 57 (R): CB 31.004 31.004 31.566 -0.562 RESID 57 (R): H 8.441 8.441 8.649 -0.208 RESID 58 (R): N 118.159 118.159 121.001 -2.842 RESID 58 (R): HA 4.594 4.594 4.288 0.306 RESID 58 (R): H 8.250 8.250 8.505 -0.255 RESID 60 (H): N 116.957 116.957 117.756 -0.799 RESID 60 (H): HA 4.435 4.435 4.334 0.101 RESID 60 (H): CA 59.605 59.605 59.909 -0.304 RESID 60 (H): CB 29.947 29.947 29.495 0.452 RESID 60 (H): H 7.600 7.600 8.774 -1.174 RESID 61 (E): N 119.542 119.542 119.278 0.264 RESID 61 (E): HA 4.429 4.429 3.987 0.442 RESID 61 (E): CA 57.628 57.628 60.078 -2.450 RESID 61 (E): CB 29.805 29.805 29.402 0.403 RESID 61 (E): H 6.702 6.702 8.652 -1.950 RESID 62 (R): N 120.227 120.227 118.285 1.942 RESID 62 (R): HA 3.733 3.733 4.027 -0.294 RESID 62 (R): CA 61.531 61.531 59.316 2.215 RESID 62 (R): CB 29.612 29.612 29.984 -0.372 RESID 62 (R): H 7.951 7.951 8.253 -0.302 RESID 63 (N): N 116.757 116.757 119.033 -2.276 RESID 63 (N): HA 4.434 4.434 4.470 -0.036 RESID 63 (N): CA 56.208 56.208 56.131 0.077 RESID 63 (N): CB 37.825 37.825 38.511 -0.686 RESID 63 (N): H 8.365 8.365 8.372 -0.007 RESID 64 (R): N 123.093 123.093 119.304 3.789 RESID 64 (R): HA 4.056 4.056 4.044 0.012 RESID 64 (R): CA 60.138 60.138 58.048 2.090 RESID 64 (R): CB 30.832 30.832 29.918 0.914 RESID 64 (R): H 7.770 7.770 7.583 0.187 RESID 65 (I): N 117.911 117.911 119.759 -1.848 RESID 65 (I): HA 3.525 3.525 3.802 -0.277 RESID 65 (I): CA 64.715 64.715 63.903 0.812 RESID 65 (I): CB 37.645 37.645 36.719 0.926 RESID 65 (I): H 8.121 8.121 8.736 -0.615 RESID 66 (K): N 122.635 122.635 117.282 5.353 RESID 66 (K): HA 3.771 3.771 4.243 -0.472 RESID 66 (K): CA 60.935 60.935 57.986 2.950 RESID 66 (K): CB 32.424 32.424 32.007 0.417 RESID 66 (K): H 8.337 8.337 7.480 0.857 RESID 67 (R): N 119.137 119.137 119.082 0.055 RESID 67 (R): HA 4.008 4.008 4.252 -0.244 RESID 67 (R): CA 59.989 59.989 58.151 1.838 RESID 67 (R): CB 30.035 30.035 30.749 -0.714 RESID 67 (R): H 8.257 8.257 7.680 0.577 RESID 68 (L): N 119.084 119.084 122.092 -3.008 RESID 68 (L): HA 4.108 4.108 4.221 -0.113 RESID 68 (L): CA 58.022 58.022 58.022 0.000 RESID 68 (L): CB 41.602 41.602 41.709 -0.107 RESID 68 (L): H 8.427 8.427 8.081 0.346 RESID 69 (T): N 118.019 118.019 111.449 6.570 RESID 69 (T): CA 67.701 67.701 65.866 1.835 RESID 69 (T): H 8.433 8.433 7.957 0.476 RESID 70 (R): N 122.713 122.713 120.395 2.318 RESID 70 (R): CA 61.410 61.410 58.374 3.036 RESID 70 (R): CB 30.050 30.050 30.259 -0.209 RESID 70 (R): H 8.346 8.346 8.315 0.031 RESID 71 (E): N 118.890 118.890 118.135 0.755 RESID 71 (E): HA 4.266 4.266 4.244 0.022 RESID 71 (E): CA 59.481 59.481 57.862 1.619 RESID 71 (E): CB 29.316 29.316 30.375 -1.059 RESID 71 (E): H 8.334 8.334 7.622 0.712 RESID 72 (S): N 114.922 114.922 115.961 -1.039 RESID 72 (S): HA 4.243 4.243 3.887 0.356 RESID 72 (S): CA 61.292 61.292 61.307 -0.015 RESID 72 (S): CB 63.065 63.065 62.963 0.102 RESID 72 (S): H 8.205 8.205 7.874 0.331 RESID 73 (F): N 122.665 122.665 118.992 3.673 RESID 73 (F): HA 3.109 3.109 4.259 -1.150 RESID 73 (F): CB 39.535 39.535 39.101 0.434 RESID 73 (F): H 7.788 7.788 7.605 0.183 RESID 74 (R): N 119.417 119.417 117.065 2.352 RESID 74 (R): HA 3.897 3.897 4.321 -0.424 RESID 74 (R): CA 59.201 59.201 56.449 2.752 RESID 74 (R): CB 29.981 29.981 30.375 -0.393 RESID 74 (R): H 8.580 8.580 7.898 0.682 RESID 75 (L): N 117.144 117.144 120.499 -3.355 RESID 75 (L): HA 4.096 4.096 4.195 -0.099 RESID 75 (L): CA 57.217 57.217 56.782 0.435 RESID 75 (L): CB 42.788 42.788 42.911 -0.123 RESID 75 (L): H 7.903 7.903 7.235 0.668 RESID 76 (R): N 113.888 113.888 118.642 -4.754 RESID 76 (R): HA 4.423 4.423 4.686 -0.263 RESID 76 (R): CA 54.487 54.487 55.461 -0.974 RESID 76 (R): CB 31.867 31.867 30.225 1.642 RESID 76 (R): H 6.736 6.736 7.515 -0.779 RESID 77 (Q): N 120.009 120.009 122.588 -2.579 RESID 77 (Q): CA 60.256 60.256 57.946 2.310 RESID 77 (Q): CB 28.588 28.588 28.553 0.035 RESID 77 (Q): H 7.273 7.273 9.033 -1.760 RESID 78 (H): N 114.954 114.954 119.000 -4.046 RESID 78 (H): HA 4.445 4.445 4.579 -0.134 RESID 78 (H): CA 57.800 57.800 57.155 0.645 RESID 78 (H): CB 29.402 29.402 30.263 -0.861 RESID 78 (H): H 8.389 8.389 8.215 0.174 RESID 79 (E): N 118.231 118.231 116.725 1.506 RESID 79 (E): HA 4.407 4.407 4.305 0.102 RESID 79 (E): CA 55.392 55.392 55.467 -0.075 RESID 79 (E): CB 31.296 31.296 29.570 1.726 RESID 79 (E): H 7.717 7.717 7.903 -0.186 RESID 80 (L): N 119.751 119.751 120.684 -0.933 RESID 80 (L): HA 4.554 4.554 4.685 -0.131 RESID 80 (L): H 6.859 6.859 7.097 -0.238 RESID 81 (P): HA 4.571 4.571 4.562 0.009 RESID 81 (P): CA 61.725 61.725 62.646 -0.921 RESID 81 (P): CB 32.332 32.332 32.970 -0.638 RESID 82 (A): N 122.525 122.525 127.677 -5.152 RESID 82 (A): HA 3.758 3.758 4.609 -0.851 RESID 82 (A): CB 15.908 15.908 17.889 -1.981 RESID 82 (A): H 8.425 8.425 8.468 -0.043 RESID 83 (M): N 122.963 122.963 117.729 5.234 RESID 83 (M): HA 4.387 4.387 5.035 -0.648 RESID 83 (M): CA 54.002 54.002 54.731 -0.729 RESID 83 (M): CB 35.655 35.655 35.346 0.309 RESID 83 (M): H 7.851 7.851 8.102 -0.251 RESID 84 (D): N 121.733 121.733 121.666 0.067 RESID 84 (D): HA 4.752 4.752 5.117 -0.365 RESID 84 (D): CA 53.638 53.638 55.080 -1.442 RESID 84 (D): CB 41.990 41.990 41.136 0.855 RESID 84 (D): H 8.393 8.393 8.392 0.001 RESID 85 (F): N 121.368 121.368 123.630 -2.262 RESID 85 (F): HA 5.956 5.956 4.726 1.230 RESID 85 (F): CB 42.080 42.080 42.097 -0.017 RESID 85 (F): H 8.849 8.849 8.504 0.345 RESID 86 (V): N 120.431 120.431 123.743 -3.312 RESID 86 (V): HA 4.616 4.616 4.654 -0.038 RESID 86 (V): CA 60.874 60.874 61.475 -0.601 RESID 86 (V): CB 34.882 34.882 31.999 2.883 RESID 86 (V): H 9.407 9.407 9.396 0.011 RESID 87 (V): N 127.860 127.860 129.406 -1.546 RESID 87 (V): HA 4.617 4.617 4.436 0.181 RESID 87 (V): CA 61.420 61.420 61.756 -0.336 RESID 87 (V): CB 32.122 32.122 32.305 -0.183 RESID 87 (V): H 8.843 8.843 8.775 0.068 RESID 88 (V): N 128.150 128.150 129.611 -1.461 RESID 88 (V): HA 4.655 4.655 4.437 0.218 RESID 88 (V): CA 61.265 61.265 61.616 -0.351 RESID 88 (V): CB 33.439 33.439 31.587 1.852 RESID 88 (V): H 9.538 9.538 9.242 0.296 RESID 89 (A): N 128.337 128.337 132.223 -3.886 RESID 89 (A): HA 4.604 4.604 4.622 -0.018 RESID 89 (A): CB 20.871 20.871 20.003 0.868 RESID 89 (A): H 8.170 8.170 8.119 0.051 RESID 90 (K): N 123.110 123.110 125.365 -2.255 RESID 90 (K): HA 4.477 4.477 4.393 0.084 RESID 90 (K): CA 55.110 55.110 54.956 0.154 RESID 90 (K): CB 33.455 33.455 33.715 -0.260 RESID 90 (K): H 8.231 8.231 8.133 0.098 RESID 91 (K): N 119.291 119.291 118.934 0.357 RESID 91 (K): HA 4.048 4.048 4.281 -0.233 RESID 91 (K): CA 59.171 59.171 57.377 1.794 RESID 91 (K): CB 32.219 32.219 32.129 0.090 RESID 91 (K): H 8.162 8.162 8.576 -0.414 RESID 92 (G): N 112.991 112.991 114.067 -1.076 RESID 92 (G): CA 45.136 45.136 45.927 -0.791 RESID 92 (G): H 8.783 8.783 9.239 -0.456 RESID 93 (V): N 122.937 122.937 119.607 3.330 RESID 93 (V): HA 3.730 3.730 3.875 -0.145 RESID 93 (V): CA 64.911 64.911 64.242 0.669 RESID 93 (V): CB 29.998 29.998 31.308 -1.310 RESID 93 (V): H 8.363 8.363 7.540 0.823 RESID 94 (A): N 119.882 119.882 118.994 0.888 RESID 94 (A): HA 4.096 4.096 4.286 -0.190 RESID 94 (A): CB 18.669 18.669 18.841 -0.172 RESID 94 (A): H 7.960 7.960 8.056 -0.096 RESID 95 (D): N 114.705 114.705 120.449 -5.744 RESID 95 (D): HA 4.492 4.492 4.688 -0.196 RESID 95 (D): CA 54.861 54.861 53.905 0.956 RESID 95 (D): CB 40.883 40.883 40.247 0.636 RESID 95 (D): H 7.360 7.360 7.696 -0.336 RESID 96 (L): N 120.424 120.424 119.134 1.290 RESID 96 (L): HA 4.458 4.458 4.553 -0.095 RESID 96 (L): CA 54.357 54.357 53.411 0.946 RESID 96 (L): CB 42.433 42.433 44.707 -2.274 RESID 96 (L): H 7.389 7.389 7.472 -0.083 RESID 97 (D): N 123.018 123.018 121.613 1.405 RESID 97 (D): HA 4.530 4.530 4.579 -0.049 RESID 97 (D): CA 52.835 52.835 54.225 -1.390 RESID 97 (D): CB 40.502 40.502 42.730 -2.228 RESID 97 (D): H 8.473 8.473 8.528 -0.055 RESID 98 (N): N 117.692 117.692 122.125 -4.433 RESID 98 (N): HA 4.136 4.136 4.401 -0.265 RESID 98 (N): CA 56.865 56.865 55.844 1.021 RESID 98 (N): CB 36.940 36.940 38.627 -1.688 RESID 98 (N): H 8.651 8.651 8.719 -0.068 RESID 99 (R): N 120.819 120.819 120.958 -0.139 RESID 99 (R): HA 4.053 4.053 4.092 -0.039 RESID 99 (R): CA 59.498 59.498 59.789 -0.291 RESID 99 (R): CB 29.317 29.317 30.331 -1.014 RESID 99 (R): H 8.191 8.191 9.150 -0.959 RESID 100 (A): N 122.928 122.928 121.881 1.047 RESID 100 (A): HA 4.151 4.151 4.086 0.065 RESID 100 (A): CA 55.049 55.049 54.666 0.383 RESID 100 (A): CB 18.997 18.997 18.300 0.697 RESID 100 (A): H 8.524 8.524 7.924 0.600 RESID 101 (L): N 120.795 120.795 117.261 3.534 RESID 101 (L): HA 4.098 4.098 3.870 0.228 RESID 101 (L): CA 58.235 58.235 57.738 0.497 RESID 101 (L): CB 41.509 41.509 41.713 -0.204 RESID 101 (L): H 8.961 8.961 8.517 0.444 RESID 102 (S): N 115.314 115.314 114.512 0.802 RESID 102 (S): HA 4.123 4.123 4.132 -0.009 RESID 102 (S): CB 62.761 62.761 63.144 -0.383 RESID 102 (S): H 8.459 8.459 7.793 0.666 RESID 103 (E): N 122.468 122.468 118.383 4.085 RESID 103 (E): HA 4.130 4.130 4.188 -0.057 RESID 103 (E): CA 59.468 59.468 57.115 2.353 RESID 103 (E): CB 29.528 29.528 29.560 -0.032 RESID 103 (E): H 8.492 8.492 8.322 0.170 RESID 104 (A): N 123.159 123.159 120.073 3.086 RESID 104 (A): HA 4.090 4.090 4.424 -0.334 RESID 104 (A): CA 55.242 55.242 53.856 1.386 RESID 104 (A): CB 17.827 17.827 20.518 -2.691 RESID 104 (A): H 8.074 8.074 7.350 0.724 RESID 105 (L): N 116.602 116.602 121.579 -4.977 RESID 105 (L): HA 3.552 3.552 4.043 -0.491 RESID 105 (L): CA 58.404 58.404 57.643 0.761 RESID 105 (L): CB 41.619 41.619 41.553 0.066 RESID 105 (L): H 8.318 8.318 8.247 0.071 RESID 106 (E): N 117.564 117.564 118.413 -0.849 RESID 106 (E): HA 4.232 4.232 3.996 0.236 RESID 106 (E): CA 60.416 60.416 59.493 0.923 RESID 106 (E): CB 28.925 28.925 28.958 -0.033 RESID 106 (E): H 8.009 8.009 8.233 -0.224 RESID 107 (K): N 117.286 117.286 119.695 -2.409 RESID 107 (K): HA 3.974 3.974 4.113 -0.139 RESID 107 (K): CA 59.907 59.907 58.792 1.115 RESID 107 (K): CB 32.381 32.381 31.722 0.659 RESID 107 (K): H 7.787 7.787 8.150 -0.363 RESID 108 (L): N 120.504 120.504 116.462 4.042 RESID 108 (L): HA 3.979 3.979 4.282 -0.303 RESID 108 (L): CA 57.817 57.817 58.109 -0.292 RESID 108 (L): CB 42.300 42.300 41.204 1.096 RESID 108 (L): H 7.875 7.875 7.566 0.309 RESID 109 (W): N 120.547 120.547 121.827 -1.280 RESID 109 (W): CA 59.887 59.887 60.855 -0.968 RESID 109 (W): CB 30.763 30.763 30.369 0.394 RESID 109 (W): H 9.048 9.048 8.066 0.982 RESID 110 (R): N 117.678 117.678 120.190 -2.512 RESID 110 (R): HA 4.074 4.074 3.935 0.139 RESID 110 (R): CA 60.243 60.243 60.017 0.226 RESID 110 (R): CB 29.641 29.641 30.188 -0.547 RESID 110 (R): H 8.425 8.425 8.536 -0.111 RESID 111 (R): N 121.156 121.156 118.828 2.328 RESID 111 (R): HA 4.175 4.175 4.062 0.113 RESID 111 (R): CA 59.068 59.068 58.506 0.562 RESID 111 (R): CB 29.070 29.070 29.669 -0.599 RESID 111 (R): H 8.100 8.100 8.053 0.047 RESID 112 (H): N 118.118 118.118 117.284 0.834 RESID 112 (H): HA 4.303 4.303 4.270 0.033 RESID 112 (H): CA 61.535 61.535 58.830 2.705 RESID 112 (H): CB 31.917 31.917 30.645 1.272 RESID 112 (H): H 8.250 8.250 7.560 0.690 RESID 113 (C): N 117.579 117.579 118.721 -1.142 RESID 113 (C): HA 4.264 4.264 3.942 0.322 RESID 113 (C): CA 64.136 64.136 61.980 2.156 RESID 113 (C): CB 26.785 26.785 27.518 -0.733 RESID 113 (C): H 8.181 8.181 8.529 -0.348 RESID 114 (R): N 120.172 120.172 117.761 2.411 RESID 114 (R): HA 4.147 4.147 4.261 -0.114 RESID 114 (R): CA 59.050 59.050 56.417 2.633 RESID 114 (R): CB 29.818 29.818 29.151 0.667 RESID 114 (R): H 7.870 7.870 7.730 0.140 RESID 115 (L): N 120.720 120.720 119.211 1.509 RESID 115 (L): HA 4.117 4.117 4.440 -0.323 RESID 115 (L): CA 57.362 57.362 56.480 0.882 RESID 115 (L): CB 41.902 41.902 43.485 -1.583 RESID 115 (L): H 8.690 8.690 7.350 1.340 RESID 116 (A): N 119.118 119.118 122.870 -3.752 RESID 116 (A): HA 4.367 4.367 4.017 0.350 RESID 116 (A): CB 19.088 19.088 18.527 0.560 RESID 116 (A): H 7.751 7.751 8.068 -0.317 RESID 117 (R): N 117.010 117.010 118.133 -1.123 RESID 117 (R): HA 4.388 4.388 4.213 0.175 RESID 117 (R): CA 57.046 57.046 56.177 0.869 RESID 117 (R): CB 30.858 30.858 30.158 0.700 RESID 117 (R): H 7.602 7.602 7.474 0.128 RESID 118 (G): N 108.836 108.836 108.295 0.541 RESID 118 (G): CA 45.566 45.566 45.136 0.430 RESID 118 (G): H 8.087 8.087 7.598 0.489 N HA C CA CB H RESID 4 (L): 3.297 0.116 ----- 0.134 3.462 0.170 RESID 5 (A): 0.930 -0.262 ----- ----- -1.194 1.242 RESID 6 (F): 2.451 ----- ----- ----- ----- 0.385 RESID 7 (P): ----- -0.032 ----- -1.103 0.738 ----- RESID 8 (R): 6.977 -0.414 ----- 1.691 0.496 0.573 RESID 9 (E): -0.728 -0.327 ----- 2.605 -1.701 1.640 RESID 10 (L): -4.381 0.468 ----- -1.971 0.291 -0.217 RESID 11 (R): -1.254 0.874 ----- -1.834 2.443 -0.479 RESID 12 (L): -3.824 -0.052 ----- 0.243 0.946 -0.309 RESID 13 (L): -0.361 0.136 ----- 1.032 4.682 0.793 RESID 14 (T): -7.293 0.495 ----- ----- ----- 0.017 RESID 16 (S): ----- -0.328 ----- ----- -1.602 ----- RESID 17 (Q): -5.628 -0.101 ----- 0.073 1.421 -0.818 RESID 18 (F): 0.049 ----- ----- 0.416 0.261 0.078 RESID 19 (T): 0.678 -0.305 ----- 1.155 0.133 0.946 RESID 20 (F): -1.815 -0.349 ----- ----- -1.053 0.153 RESID 21 (V): 1.068 -0.860 ----- 0.835 -0.038 -1.896 RESID 22 (F): -5.502 -0.301 ----- ----- -0.552 -0.101 RESID 23 (Q): -0.082 0.072 ----- 0.967 -0.135 0.475 RESID 24 (Q): -2.570 -0.020 ----- 0.866 -0.883 -0.511 RESID 25 (P): ----- 0.292 ----- 1.041 0.078 ----- RESID 26 (Q): -3.854 ----- ----- 0.130 0.708 1.374 RESID 27 (R): 0.220 0.618 ----- 0.551 4.620 0.463 RESID 28 (A): -5.889 -0.306 ----- ----- -0.425 -0.361 RESID 29 (G): 0.308 ----- ----- 2.005 ----- 0.268 RESID 30 (T): 0.921 -0.050 ----- ----- ----- 0.804 RESID 31 (P): ----- -0.239 ----- 0.741 -1.180 ----- RESID 32 (Q): -5.705 -0.186 ----- 2.440 -1.021 -0.692 RESID 33 (I): -0.172 ----- ----- 0.091 2.601 -0.084 RESID 34 (T): -3.127 -0.018 ----- -0.123 1.135 -0.063 RESID 35 (I): -4.092 0.103 ----- 1.072 1.676 -0.214 RESID 36 (L): 5.558 -0.161 ----- 0.795 -1.720 0.326 RESID 37 (G): 0.396 ----- ----- -0.160 ----- 1.038 RESID 38 (R): 3.046 -0.059 ----- 0.330 2.081 -0.082 RESID 39 (L): 6.049 ----- ----- ----- -1.429 0.443 RESID 40 (N): 4.160 ----- ----- -1.528 1.030 0.086 RESID 41 (S): -5.455 -0.095 ----- ----- 0.390 -0.107 RESID 42 (L): -3.871 -0.192 ----- 0.126 1.590 0.310 RESID 43 (G): -2.058 ----- ----- -0.029 ----- 0.364 RESID 44 (H): -5.564 0.113 ----- ----- ----- -0.628 RESID 45 (P): ----- 0.253 ----- 0.606 -0.185 ----- RESID 46 (R): -6.151 0.655 ----- 0.802 4.431 0.604 RESID 47 (I): -8.259 1.454 ----- -1.705 2.676 0.517 RESID 48 (G): -1.878 ----- ----- 0.375 ----- 0.087 RESID 49 (L): -2.578 0.989 ----- -0.648 3.532 1.366 RESID 50 (T): -4.869 0.157 ----- ----- ----- 0.447 RESID 51 (V): ----- -0.020 ----- 0.082 -1.457 ----- RESID 52 (A): -0.728 ----- ----- ----- -1.636 0.707 RESID 53 (K): 4.367 -0.191 ----- 0.666 -0.209 0.035 RESID 54 (K): -0.418 -0.253 ----- 0.204 -0.154 -0.072 RESID 55 (N): -2.925 -0.075 ----- -1.226 -1.758 -0.388 RESID 56 (V): 2.025 -0.168 ----- -0.124 -0.136 -0.444 RESID 57 (R): 0.430 -0.436 ----- 1.432 -0.562 -0.208 RESID 58 (R): -2.842 0.306 ----- ----- ----- -0.255 RESID 60 (H): -0.799 0.101 ----- -0.304 0.452 -1.174 RESID 61 (E): 0.264 0.442 ----- -2.450 0.403 -1.950 RESID 62 (R): 1.942 -0.294 ----- 2.215 -0.372 -0.302 RESID 63 (N): -2.276 -0.036 ----- 0.077 -0.686 -0.007 RESID 64 (R): 3.789 0.012 ----- 2.090 0.914 0.187 RESID 65 (I): -1.848 -0.277 ----- 0.812 0.926 -0.615 RESID 66 (K): 5.353 -0.472 ----- 2.950 0.417 0.857 RESID 67 (R): 0.055 -0.244 ----- 1.838 -0.714 0.577 RESID 68 (L): -3.008 -0.113 ----- 0.000 -0.107 0.346 RESID 69 (T): 6.570 ----- ----- 1.835 ----- 0.476 RESID 70 (R): 2.318 ----- ----- 3.036 -0.209 0.031 RESID 71 (E): 0.755 0.022 ----- 1.619 -1.059 0.712 RESID 72 (S): -1.039 0.356 ----- -0.015 0.102 0.331 RESID 73 (F): 3.673 -1.150 ----- ----- 0.434 0.183 RESID 74 (R): 2.352 -0.424 ----- 2.752 -0.393 0.682 RESID 75 (L): -3.355 -0.099 ----- 0.435 -0.123 0.668 RESID 76 (R): -4.754 -0.263 ----- -0.974 1.642 -0.779 RESID 77 (Q): -2.579 ----- ----- 2.310 0.035 -1.760 RESID 78 (H): -4.046 -0.134 ----- 0.645 -0.861 0.174 RESID 79 (E): 1.506 0.102 ----- -0.075 1.726 -0.186 RESID 80 (L): -0.933 -0.131 ----- ----- ----- -0.238 RESID 81 (P): ----- 0.009 ----- -0.921 -0.638 ----- RESID 82 (A): -5.152 -0.851 ----- ----- -1.981 -0.043 RESID 83 (M): 5.234 -0.648 ----- -0.729 0.309 -0.251 RESID 84 (D): 0.067 -0.365 ----- -1.442 0.855 0.001 RESID 85 (F): -2.262 1.230 ----- ----- -0.017 0.345 RESID 86 (V): -3.312 -0.038 ----- -0.601 2.883 0.011 RESID 87 (V): -1.546 0.181 ----- -0.336 -0.183 0.068 RESID 88 (V): -1.461 0.218 ----- -0.351 1.852 0.296 RESID 89 (A): -3.886 -0.018 ----- ----- 0.868 0.051 RESID 90 (K): -2.255 0.084 ----- 0.154 -0.260 0.098 RESID 91 (K): 0.357 -0.233 ----- 1.794 0.090 -0.414 RESID 92 (G): -1.076 ----- ----- -0.791 ----- -0.456 RESID 93 (V): 3.330 -0.145 ----- 0.669 -1.310 0.823 RESID 94 (A): 0.888 -0.190 ----- ----- -0.172 -0.096 RESID 95 (D): -5.744 -0.196 ----- 0.956 0.636 -0.336 RESID 96 (L): 1.290 -0.095 ----- 0.946 -2.274 -0.083 RESID 97 (D): 1.405 -0.049 ----- -1.390 -2.228 -0.055 RESID 98 (N): -4.433 -0.265 ----- 1.021 -1.688 -0.068 RESID 99 (R): -0.139 -0.039 ----- -0.291 -1.014 -0.959 RESID 100 (A): 1.047 0.065 ----- 0.383 0.697 0.600 RESID 101 (L): 3.534 0.228 ----- 0.497 -0.204 0.444 RESID 102 (S): 0.802 -0.009 ----- ----- -0.383 0.666 RESID 103 (E): 4.085 -0.057 ----- 2.353 -0.032 0.170 RESID 104 (A): 3.086 -0.334 ----- 1.386 -2.691 0.724 RESID 105 (L): -4.977 -0.491 ----- 0.761 0.066 0.071 RESID 106 (E): -0.849 0.236 ----- 0.923 -0.033 -0.224 RESID 107 (K): -2.409 -0.139 ----- 1.115 0.659 -0.363 RESID 108 (L): 4.042 -0.303 ----- -0.292 1.096 0.309 RESID 109 (W): -1.280 ----- ----- -0.968 0.394 0.982 RESID 110 (R): -2.512 0.139 ----- 0.226 -0.547 -0.111 RESID 111 (R): 2.328 0.113 ----- 0.562 -0.599 0.047 RESID 112 (H): 0.834 0.033 ----- 2.705 1.272 0.690 RESID 113 (C): -1.142 0.322 ----- 2.156 -0.733 -0.348 RESID 114 (R): 2.411 -0.114 ----- 2.633 0.667 0.140 RESID 115 (L): 1.509 -0.323 ----- 0.882 -1.583 1.340 RESID 116 (A): -3.752 0.350 ----- ----- 0.560 -0.317 RESID 117 (R): -1.123 0.175 ----- 0.869 0.700 0.128 RESID 118 (G): 0.541 ----- ----- 0.430 ----- 0.489 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 106 Average Difference: 0.656 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 108 Average Difference: -0.005 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 92 Average Difference: -0.518 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 100 Average Difference: -0.186 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 106 Average Difference: -0.098 +/- 0.618 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.475 0.716 RESID 3 (K): CB 32.966 32.966 34.479 -1.513 RESID 4 (L): N 125.667 125.667 120.579 5.088 RESID 4 (L): HA 4.387 4.387 4.044 0.343 RESID 4 (L): CA 54.667 54.667 55.583 -0.916 RESID 4 (L): CB 42.618 42.618 41.522 1.096 RESID 4 (L): H 8.498 8.498 8.234 0.264 RESID 5 (A): N 126.419 126.419 121.089 5.330 RESID 5 (A): HA 4.371 4.371 4.262 0.109 RESID 5 (A): CB 19.337 19.337 19.575 -0.238 RESID 5 (A): H 8.435 8.435 7.429 1.006 RESID 6 (F): N 124.718 124.718 122.651 2.067 RESID 6 (F): H 8.714 8.714 8.467 0.247 RESID 7 (P): HA 4.236 4.236 4.373 -0.137 RESID 7 (P): CA 63.736 63.736 64.341 -0.605 RESID 7 (P): CB 32.402 32.402 31.735 0.667 RESID 8 (R): N 124.351 124.351 116.097 8.254 RESID 8 (R): HA 3.784 3.784 4.246 -0.462 RESID 8 (R): CA 59.972 59.972 56.508 3.464 RESID 8 (R): CB 30.256 30.256 29.302 0.955 RESID 8 (R): H 8.650 8.650 8.317 0.333 RESID 9 (E): N 117.015 117.015 117.265 -0.250 RESID 9 (E): HA 4.241 4.241 4.089 0.152 RESID 9 (E): CA 58.536 58.536 57.507 1.029 RESID 9 (E): CB 28.286 28.286 29.635 -1.349 RESID 9 (E): H 9.522 9.522 7.853 1.669 RESID 10 (L): N 116.269 116.269 121.997 -5.728 RESID 10 (L): HA 4.682 4.682 4.460 0.222 RESID 10 (L): CA 54.324 54.324 54.567 -0.243 RESID 10 (L): CB 42.305 42.305 39.371 2.934 RESID 10 (L): H 7.285 7.285 7.478 -0.193 RESID 11 (R): N 116.982 116.982 122.220 -5.238 RESID 11 (R): HA 5.045 5.045 4.460 0.585 RESID 11 (R): CA 55.671 55.671 55.364 0.307 RESID 11 (R): CB 32.827 32.827 33.897 -1.070 RESID 11 (R): H 7.618 7.618 7.718 -0.100 RESID 12 (L): N 119.127 119.127 124.549 -5.422 RESID 12 (L): HA 4.329 4.329 4.315 0.014 RESID 12 (L): CA 54.115 54.115 55.711 -1.596 RESID 12 (L): CB 41.683 41.683 41.053 0.630 RESID 12 (L): H 7.289 7.289 8.479 -1.190 RESID 13 (L): N 123.181 123.181 127.144 -3.963 RESID 13 (L): HA 4.747 4.747 4.665 0.082 RESID 13 (L): CA 56.190 56.190 53.873 2.317 RESID 13 (L): CB 46.234 46.234 44.075 2.159 RESID 13 (L): H 8.816 8.816 8.031 0.785 RESID 14 (T): N 111.810 111.810 118.776 -6.966 RESID 14 (T): HA 5.104 5.104 4.517 0.587 RESID 14 (T): H 8.321 8.321 8.302 0.019 RESID 16 (S): HA 4.282 4.282 4.623 -0.341 RESID 16 (S): CB 62.228 62.228 64.624 -2.396 RESID 17 (Q): N 122.336 122.336 124.213 -1.877 RESID 17 (Q): HA 4.078 4.078 4.148 -0.070 RESID 17 (Q): CA 58.122 58.122 57.415 0.707 RESID 17 (Q): CB 29.103 29.103 28.494 0.609 RESID 17 (Q): H 7.967 7.967 8.780 -0.813 RESID 18 (F): N 119.658 119.658 118.503 1.155 RESID 18 (F): CA 61.640 61.640 60.159 1.481 RESID 18 (F): CB 38.490 38.490 39.419 -0.929 RESID 18 (F): H 7.733 7.733 7.520 0.213 RESID 19 (T): N 116.141 116.141 117.246 -1.105 RESID 19 (T): HA 3.911 3.911 4.538 -0.627 RESID 19 (T): CA 67.058 67.058 65.924 1.134 RESID 19 (T): CB 68.790 68.790 68.293 0.497 RESID 19 (T): H 8.622 8.622 8.194 0.428 RESID 20 (F): N 119.904 119.904 123.680 -3.776 RESID 20 (F): HA 4.149 4.149 4.293 -0.144 RESID 20 (F): CB 39.260 39.260 39.195 0.065 RESID 20 (F): H 7.728 7.728 7.789 -0.061 RESID 21 (V): N 117.896 117.896 113.170 4.726 RESID 21 (V): HA 3.082 3.082 4.027 -0.945 RESID 21 (V): CA 66.336 66.336 63.979 2.357 RESID 21 (V): CB 31.589 31.589 31.524 0.065 RESID 21 (V): H 6.861 6.861 7.955 -1.094 RESID 22 (F): N 114.352 114.352 120.735 -6.383 RESID 22 (F): HA 4.011 4.011 4.493 -0.482 RESID 22 (F): CB 38.585 38.585 38.889 -0.305 RESID 22 (F): H 7.653 7.653 7.923 -0.270 RESID 23 (Q): N 116.245 116.245 118.606 -2.361 RESID 23 (Q): HA 4.033 4.033 4.275 -0.242 RESID 23 (Q): CA 58.415 58.415 56.877 1.538 RESID 23 (Q): CB 28.950 28.950 29.345 -0.395 RESID 23 (Q): H 7.928 7.928 7.595 0.334 RESID 24 (Q): N 114.087 114.087 117.641 -3.554 RESID 24 (Q): HA 4.425 4.425 4.639 -0.214 RESID 24 (Q): CA 54.691 54.691 53.463 1.228 RESID 24 (Q): CB 29.457 29.457 30.004 -0.547 RESID 24 (Q): H 6.731 6.731 8.225 -1.494 RESID 25 (P): HA 5.028 5.028 4.634 0.394 RESID 25 (P): CA 63.179 63.179 61.752 1.427 RESID 25 (P): CB 32.577 32.577 33.384 -0.807 RESID 26 (Q): N 120.107 120.107 119.689 0.418 RESID 26 (Q): CA 55.279 55.279 54.056 1.223 RESID 26 (Q): CB 30.556 30.556 29.830 0.726 RESID 26 (Q): H 9.622 9.622 8.634 0.988 RESID 27 (R): N 125.712 125.712 127.780 -2.068 RESID 27 (R): HA 5.220 5.220 4.526 0.694 RESID 27 (R): CA 56.125 56.125 56.404 -0.279 RESID 27 (R): CB 34.641 34.641 30.818 3.823 RESID 27 (R): H 9.068 9.068 8.966 0.102 RESID 28 (A): N 123.402 123.402 129.822 -6.420 RESID 28 (A): HA 4.514 4.514 4.668 -0.154 RESID 28 (A): CB 21.919 21.919 19.269 2.650 RESID 28 (A): H 8.102 8.102 8.593 -0.491 RESID 29 (G): N 109.532 109.532 110.943 -1.411 RESID 29 (G): CA 46.884 46.884 45.773 1.111 RESID 29 (G): H 8.572 8.572 7.828 0.744 RESID 30 (T): N 113.168 113.168 111.059 2.109 RESID 30 (T): HA 4.953 4.953 5.093 -0.140 RESID 30 (T): H 9.199 9.199 8.451 0.748 RESID 31 (P): HA 4.297 4.297 4.301 -0.004 RESID 31 (P): CA 65.511 65.511 65.091 0.420 RESID 31 (P): CB 30.983 30.983 31.999 -1.016 RESID 32 (Q): N 110.281 110.281 113.053 -2.772 RESID 32 (Q): HA 4.195 4.195 4.266 -0.071 RESID 32 (Q): CA 58.478 58.478 56.451 2.027 RESID 32 (Q): CB 28.996 28.996 29.741 -0.745 RESID 32 (Q): H 7.403 7.403 7.771 -0.368 RESID 33 (I): N 118.254 118.254 120.788 -2.534 RESID 33 (I): CA 60.240 60.240 60.134 0.106 RESID 33 (I): CB 42.791 42.791 39.614 3.177 RESID 33 (I): H 7.353 7.353 7.534 -0.181 RESID 34 (T): N 122.650 122.650 126.854 -4.204 RESID 34 (T): HA 4.946 4.946 4.692 0.254 RESID 34 (T): CA 61.792 61.792 61.762 0.030 RESID 34 (T): CB 71.752 71.752 69.511 2.241 RESID 34 (T): H 8.787 8.787 8.580 0.207 RESID 35 (I): N 123.778 123.778 129.233 -5.455 RESID 35 (I): HA 5.161 5.161 4.381 0.780 RESID 35 (I): CA 61.713 61.713 60.851 0.862 RESID 35 (I): CB 40.043 40.043 38.492 1.551 RESID 35 (I): H 9.109 9.109 8.891 0.218 RESID 36 (L): N 132.558 132.558 129.503 3.055 RESID 36 (L): HA 5.634 5.634 4.591 1.043 RESID 36 (L): CA 53.244 53.244 53.534 -0.290 RESID 36 (L): CB 44.498 44.498 39.731 4.766 RESID 36 (L): H 9.500 9.500 8.783 0.717 RESID 37 (G): N 106.940 106.940 111.709 -4.769 RESID 37 (G): CA 45.258 45.258 44.141 1.117 RESID 37 (G): H 9.058 9.058 8.975 0.083 RESID 38 (R): N 121.378 121.378 120.178 1.200 RESID 38 (R): HA 4.652 4.652 4.639 0.013 RESID 38 (R): CA 56.285 56.285 55.289 0.996 RESID 38 (R): CB 35.176 35.176 32.546 2.630 RESID 38 (R): H 8.384 8.384 8.537 -0.153 RESID 39 (L): N 129.596 129.596 120.764 8.832 RESID 39 (L): CB 42.472 42.472 42.105 0.367 RESID 39 (L): H 9.030 9.030 8.780 0.250 RESID 40 (N): N 119.921 119.921 119.024 0.897 RESID 40 (N): CA 51.546 51.546 53.571 -2.025 RESID 40 (N): CB 41.088 41.088 38.567 2.521 RESID 40 (N): H 8.186 8.186 7.961 0.225 RESID 41 (S): N 112.600 112.600 120.390 -7.790 RESID 41 (S): HA 4.484 4.484 4.501 -0.017 RESID 41 (S): CB 62.949 62.949 63.342 -0.393 RESID 41 (S): H 8.646 8.646 8.422 0.224 RESID 42 (L): N 120.612 120.612 127.388 -6.776 RESID 42 (L): HA 4.334 4.334 4.555 -0.221 RESID 42 (L): CA 54.828 54.828 53.977 0.851 RESID 42 (L): CB 43.713 43.713 42.184 1.529 RESID 42 (L): H 8.538 8.538 8.346 0.192 RESID 43 (G): N 105.922 105.922 107.318 -1.396 RESID 43 (G): CA 45.271 45.271 45.714 -0.443 RESID 43 (G): H 8.317 8.317 8.142 0.175 RESID 44 (H): N 114.144 114.144 118.737 -4.593 RESID 44 (H): HA 5.065 5.065 4.805 0.260 RESID 44 (H): H 7.145 7.145 8.110 -0.965 RESID 45 (P): HA 5.403 5.403 4.894 0.509 RESID 45 (P): CA 62.561 62.561 62.764 -0.203 RESID 45 (P): CB 33.097 33.097 31.721 1.376 RESID 46 (R): N 116.294 116.294 125.264 -8.970 RESID 46 (R): HA 5.156 5.156 4.718 0.438 RESID 46 (R): CA 56.154 56.154 55.336 0.818 RESID 46 (R): CB 37.970 37.970 34.872 3.098 RESID 46 (R): H 8.919 8.919 8.369 0.550 RESID 47 (I): N 117.069 117.069 123.504 -6.435 RESID 47 (I): HA 5.684 5.684 4.676 1.008 RESID 47 (I): CA 58.820 58.820 59.090 -0.270 RESID 47 (I): CB 41.712 41.712 39.760 1.952 RESID 47 (I): H 9.106 9.106 8.362 0.744 RESID 48 (G): N 116.903 116.903 118.324 -1.421 RESID 48 (G): CA 44.529 44.529 44.129 0.400 RESID 48 (G): H 9.276 9.276 9.348 -0.072 RESID 49 (L): N 123.729 123.729 128.518 -4.789 RESID 49 (L): HA 5.441 5.441 4.649 0.792 RESID 49 (L): CA 54.362 54.362 54.747 -0.385 RESID 49 (L): CB 45.545 45.545 42.163 3.382 RESID 49 (L): H 8.957 8.957 7.975 0.982 RESID 50 (T): N 120.870 120.870 125.147 -4.277 RESID 50 (T): HA 4.616 4.616 4.481 0.135 RESID 50 (T): H 9.419 9.419 9.058 0.361 RESID 51 (V): HA 4.356 4.356 4.353 0.003 RESID 51 (V): CA 60.110 60.110 60.403 -0.293 RESID 51 (V): CB 32.291 32.291 33.337 -1.046 RESID 52 (A): N 129.415 129.415 130.076 -0.661 RESID 52 (A): CB 19.312 19.312 20.910 -1.598 RESID 52 (A): H 9.046 9.046 8.553 0.493 RESID 53 (K): N 125.023 125.023 123.126 1.897 RESID 53 (K): HA 4.089 4.089 4.393 -0.304 RESID 53 (K): CA 58.735 58.735 56.607 2.128 RESID 53 (K): CB 32.096 32.096 29.883 2.213 RESID 53 (K): H 8.811 8.811 8.793 0.018 RESID 54 (K): N 114.126 114.126 118.525 -4.399 RESID 54 (K): HA 4.041 4.041 4.394 -0.353 RESID 54 (K): CA 57.953 57.953 57.113 0.840 RESID 54 (K): CB 31.930 31.930 33.752 -1.822 RESID 54 (K): H 8.073 8.073 8.358 -0.285 RESID 55 (N): N 115.234 115.234 118.793 -3.559 RESID 55 (N): HA 4.858 4.858 4.685 0.173 RESID 55 (N): CA 53.777 53.777 54.675 -0.898 RESID 55 (N): CB 39.529 39.529 39.416 0.113 RESID 55 (N): H 7.434 7.434 7.858 -0.424 RESID 56 (V): N 121.000 121.000 122.608 -1.608 RESID 56 (V): HA 4.173 4.173 4.207 -0.034 RESID 56 (V): CA 61.761 61.761 61.941 -0.180 RESID 56 (V): CB 33.033 33.033 31.289 1.744 RESID 56 (V): H 7.764 7.764 7.526 0.238 RESID 57 (R): N 125.781 125.781 127.817 -2.036 RESID 57 (R): HA 4.200 4.200 4.579 -0.379 RESID 57 (R): CA 58.646 58.646 55.678 2.968 RESID 57 (R): CB 31.004 31.004 29.763 1.241 RESID 57 (R): H 8.441 8.441 8.714 -0.273 RESID 58 (R): N 118.159 118.159 121.730 -3.571 RESID 58 (R): HA 4.594 4.594 4.683 -0.089 RESID 58 (R): H 8.250 8.250 7.824 0.426 RESID 60 (H): N 116.957 116.957 118.437 -1.480 RESID 60 (H): HA 4.435 4.435 4.405 0.030 RESID 60 (H): CA 59.605 59.605 58.864 0.742 RESID 60 (H): CB 29.947 29.947 29.652 0.295 RESID 60 (H): H 7.600 7.600 8.350 -0.750 RESID 61 (E): N 119.542 119.542 118.887 0.655 RESID 61 (E): HA 4.429 4.429 4.156 0.273 RESID 61 (E): CA 57.628 57.628 58.322 -0.694 RESID 61 (E): CB 29.805 29.805 28.199 1.606 RESID 61 (E): H 6.702 6.702 9.017 -2.315 RESID 62 (R): N 120.227 120.227 119.977 0.250 RESID 62 (R): HA 3.733 3.733 3.983 -0.250 RESID 62 (R): CA 61.531 61.531 59.470 2.061 RESID 62 (R): CB 29.612 29.612 30.267 -0.655 RESID 62 (R): H 7.951 7.951 7.666 0.285 RESID 63 (N): N 116.757 116.757 116.755 0.002 RESID 63 (N): HA 4.434 4.434 4.599 -0.165 RESID 63 (N): CA 56.208 56.208 55.334 0.874 RESID 63 (N): CB 37.825 37.825 38.355 -0.530 RESID 63 (N): H 8.365 8.365 7.785 0.580 RESID 64 (R): N 123.093 123.093 120.666 2.427 RESID 64 (R): HA 4.056 4.056 4.023 0.033 RESID 64 (R): CA 60.138 60.138 59.630 0.507 RESID 64 (R): CB 30.832 30.832 30.206 0.626 RESID 64 (R): H 7.770 7.770 7.414 0.356 RESID 65 (I): N 117.911 117.911 118.456 -0.545 RESID 65 (I): HA 3.525 3.525 3.876 -0.351 RESID 65 (I): CA 64.715 64.715 62.946 1.769 RESID 65 (I): CB 37.645 37.645 36.776 0.869 RESID 65 (I): H 8.121 8.121 8.172 -0.051 RESID 66 (K): N 122.635 122.635 120.838 1.797 RESID 66 (K): HA 3.771 3.771 4.160 -0.389 RESID 66 (K): CA 60.935 60.935 59.588 1.347 RESID 66 (K): CB 32.424 32.424 32.304 0.120 RESID 66 (K): H 8.337 8.337 7.501 0.836 RESID 67 (R): N 119.137 119.137 119.635 -0.498 RESID 67 (R): HA 4.008 4.008 4.028 -0.020 RESID 67 (R): CA 59.989 59.989 59.862 0.127 RESID 67 (R): CB 30.035 30.035 30.238 -0.204 RESID 67 (R): H 8.257 8.257 8.140 0.117 RESID 68 (L): N 119.084 119.084 120.240 -1.156 RESID 68 (L): HA 4.108 4.108 4.167 -0.059 RESID 68 (L): CA 58.022 58.022 58.184 -0.162 RESID 68 (L): CB 41.602 41.602 41.515 0.087 RESID 68 (L): H 8.427 8.427 7.785 0.642 RESID 69 (T): N 118.019 118.019 112.071 5.948 RESID 69 (T): CA 67.701 67.701 66.107 1.594 RESID 69 (T): H 8.433 8.433 7.936 0.497 RESID 70 (R): N 122.713 122.713 121.226 1.487 RESID 70 (R): CA 61.410 61.410 59.642 1.768 RESID 70 (R): CB 30.050 30.050 30.012 0.038 RESID 70 (R): H 8.346 8.346 7.828 0.518 RESID 71 (E): N 118.890 118.890 119.133 -0.243 RESID 71 (E): HA 4.266 4.266 4.132 0.134 RESID 71 (E): CA 59.481 59.481 59.499 -0.018 RESID 71 (E): CB 29.316 29.316 29.606 -0.290 RESID 71 (E): H 8.334 8.334 7.927 0.407 RESID 72 (S): N 114.922 114.922 115.428 -0.506 RESID 72 (S): HA 4.243 4.243 4.461 -0.218 RESID 72 (S): CA 61.292 61.292 61.063 0.229 RESID 72 (S): CB 63.065 63.065 63.207 -0.142 RESID 72 (S): H 8.205 8.205 7.739 0.466 RESID 73 (F): N 122.665 122.665 123.318 -0.653 RESID 73 (F): HA 3.109 3.109 4.249 -1.140 RESID 73 (F): CB 39.535 39.535 39.386 0.149 RESID 73 (F): H 7.788 7.788 8.172 -0.384 RESID 74 (R): N 119.417 119.417 119.447 -0.030 RESID 74 (R): HA 3.897 3.897 4.112 -0.215 RESID 74 (R): CA 59.201 59.201 58.968 0.233 RESID 74 (R): CB 29.981 29.981 30.557 -0.576 RESID 74 (R): H 8.580 8.580 8.084 0.496 RESID 75 (L): N 117.144 117.144 119.327 -2.183 RESID 75 (L): HA 4.096 4.096 4.198 -0.102 RESID 75 (L): CA 57.217 57.217 56.805 0.412 RESID 75 (L): CB 42.788 42.788 42.224 0.564 RESID 75 (L): H 7.903 7.903 7.731 0.172 RESID 76 (R): N 113.888 113.888 116.619 -2.731 RESID 76 (R): HA 4.423 4.423 4.077 0.346 RESID 76 (R): CA 54.487 54.487 54.390 0.097 RESID 76 (R): CB 31.867 31.867 29.767 2.099 RESID 76 (R): H 6.736 6.736 7.599 -0.863 RESID 77 (Q): N 120.009 120.009 119.956 0.053 RESID 77 (Q): CA 60.256 60.256 56.217 4.039 RESID 77 (Q): CB 28.588 28.588 26.888 1.700 RESID 77 (Q): H 7.273 7.273 7.310 -0.037 RESID 78 (H): N 114.954 114.954 122.855 -7.901 RESID 78 (H): HA 4.445 4.445 4.489 -0.044 RESID 78 (H): CA 57.800 57.800 56.791 1.009 RESID 78 (H): CB 29.402 29.402 30.347 -0.945 RESID 78 (H): H 8.389 8.389 8.406 -0.017 RESID 79 (E): N 118.231 118.231 119.027 -0.796 RESID 79 (E): HA 4.407 4.407 4.196 0.211 RESID 79 (E): CA 55.392 55.392 57.812 -2.420 RESID 79 (E): CB 31.296 31.296 30.572 0.724 RESID 79 (E): H 7.717 7.717 8.015 -0.298 RESID 80 (L): N 119.751 119.751 116.488 3.263 RESID 80 (L): HA 4.554 4.554 4.804 -0.250 RESID 80 (L): H 6.859 6.859 7.136 -0.277 RESID 81 (P): HA 4.571 4.571 4.369 0.202 RESID 81 (P): CA 61.725 61.725 62.873 -1.148 RESID 81 (P): CB 32.332 32.332 32.483 -0.151 RESID 82 (A): N 122.525 122.525 129.445 -6.920 RESID 82 (A): HA 3.758 3.758 4.466 -0.708 RESID 82 (A): CB 15.908 15.908 18.418 -2.510 RESID 82 (A): H 8.425 8.425 8.352 0.073 RESID 83 (M): N 122.963 122.963 120.346 2.617 RESID 83 (M): HA 4.387 4.387 4.590 -0.203 RESID 83 (M): CA 54.002 54.002 52.968 1.034 RESID 83 (M): CB 35.655 35.655 35.707 -0.052 RESID 83 (M): H 7.851 7.851 7.837 0.014 RESID 84 (D): N 121.733 121.733 121.966 -0.233 RESID 84 (D): HA 4.752 4.752 5.032 -0.280 RESID 84 (D): CA 53.638 53.638 53.211 0.428 RESID 84 (D): CB 41.990 41.990 41.398 0.592 RESID 84 (D): H 8.393 8.393 8.486 -0.093 RESID 85 (F): N 121.368 121.368 125.063 -3.695 RESID 85 (F): HA 5.956 5.956 4.904 1.052 RESID 85 (F): CB 42.080 42.080 41.745 0.335 RESID 85 (F): H 8.849 8.849 9.050 -0.201 RESID 86 (V): N 120.431 120.431 123.715 -3.284 RESID 86 (V): HA 4.616 4.616 4.814 -0.198 RESID 86 (V): CA 60.874 60.874 60.807 0.067 RESID 86 (V): CB 34.882 34.882 33.585 1.297 RESID 86 (V): H 9.407 9.407 8.398 1.009 RESID 87 (V): N 127.860 127.860 130.148 -2.288 RESID 87 (V): HA 4.617 4.617 4.529 0.088 RESID 87 (V): CA 61.420 61.420 61.267 0.153 RESID 87 (V): CB 32.122 32.122 33.183 -1.061 RESID 87 (V): H 8.843 8.843 9.147 -0.304 RESID 88 (V): N 128.150 128.150 129.131 -0.981 RESID 88 (V): HA 4.655 4.655 4.909 -0.254 RESID 88 (V): CA 61.265 61.265 60.484 0.780 RESID 88 (V): CB 33.439 33.439 32.899 0.540 RESID 88 (V): H 9.538 9.538 8.996 0.542 RESID 89 (A): N 128.337 128.337 131.896 -3.559 RESID 89 (A): HA 4.604 4.604 4.707 -0.103 RESID 89 (A): CB 20.871 20.871 20.089 0.782 RESID 89 (A): H 8.170 8.170 8.016 0.154 RESID 90 (K): N 123.110 123.110 124.280 -1.170 RESID 90 (K): HA 4.477 4.477 4.683 -0.206 RESID 90 (K): CA 55.110 55.110 53.770 1.340 RESID 90 (K): CB 33.455 33.455 34.496 -1.041 RESID 90 (K): H 8.231 8.231 8.826 -0.595 RESID 91 (K): N 119.291 119.291 118.485 0.806 RESID 91 (K): HA 4.048 4.048 4.281 -0.233 RESID 91 (K): CA 59.171 59.171 57.443 1.728 RESID 91 (K): CB 32.219 32.219 32.343 -0.124 RESID 91 (K): H 8.162 8.162 8.610 -0.448 RESID 92 (G): N 112.991 112.991 111.753 1.238 RESID 92 (G): CA 45.136 45.136 45.772 -0.636 RESID 92 (G): H 8.783 8.783 8.740 0.043 RESID 93 (V): N 122.937 122.937 118.740 4.197 RESID 93 (V): HA 3.730 3.730 4.005 -0.275 RESID 93 (V): CA 64.911 64.911 63.546 1.365 RESID 93 (V): CB 29.998 29.998 31.715 -1.717 RESID 93 (V): H 8.363 8.363 7.548 0.815 RESID 94 (A): N 119.882 119.882 120.326 -0.444 RESID 94 (A): HA 4.096 4.096 4.254 -0.158 RESID 94 (A): CB 18.669 18.669 19.001 -0.332 RESID 94 (A): H 7.960 7.960 7.955 0.005 RESID 95 (D): N 114.705 114.705 119.336 -4.631 RESID 95 (D): HA 4.492 4.492 4.791 -0.299 RESID 95 (D): CA 54.861 54.861 53.607 1.254 RESID 95 (D): CB 40.883 40.883 41.365 -0.482 RESID 95 (D): H 7.360 7.360 7.978 -0.618 RESID 96 (L): N 120.424 120.424 122.243 -1.819 RESID 96 (L): HA 4.458 4.458 4.728 -0.270 RESID 96 (L): CA 54.357 54.357 53.223 1.134 RESID 96 (L): CB 42.433 42.433 43.853 -1.420 RESID 96 (L): H 7.389 7.389 7.962 -0.573 RESID 97 (D): N 123.018 123.018 119.811 3.207 RESID 97 (D): HA 4.530 4.530 4.650 -0.120 RESID 97 (D): CA 52.835 52.835 54.152 -1.317 RESID 97 (D): CB 40.502 40.502 42.182 -1.681 RESID 97 (D): H 8.473 8.473 8.440 0.033 RESID 98 (N): N 117.692 117.692 118.329 -0.637 RESID 98 (N): HA 4.136 4.136 4.480 -0.344 RESID 98 (N): CA 56.865 56.865 55.977 0.888 RESID 98 (N): CB 36.940 36.940 38.509 -1.569 RESID 98 (N): H 8.651 8.651 8.723 -0.072 RESID 99 (R): N 120.819 120.819 119.632 1.187 RESID 99 (R): HA 4.053 4.053 4.361 -0.308 RESID 99 (R): CA 59.498 59.498 57.178 2.320 RESID 99 (R): CB 29.317 29.317 30.137 -0.820 RESID 99 (R): H 8.191 8.191 8.301 -0.110 RESID 100 (A): N 122.928 122.928 122.225 0.703 RESID 100 (A): HA 4.151 4.151 4.124 0.027 RESID 100 (A): CA 55.049 55.049 54.472 0.577 RESID 100 (A): CB 18.997 18.997 17.951 1.046 RESID 100 (A): H 8.524 8.524 8.150 0.374 RESID 101 (L): N 120.795 120.795 114.201 6.594 RESID 101 (L): HA 4.098 4.098 4.090 0.008 RESID 101 (L): CA 58.235 58.235 57.547 0.688 RESID 101 (L): CB 41.509 41.509 41.145 0.364 RESID 101 (L): H 8.961 8.961 7.467 1.494 RESID 102 (S): N 115.314 115.314 115.524 -0.210 RESID 102 (S): HA 4.123 4.123 4.138 -0.015 RESID 102 (S): CB 62.761 62.761 62.770 -0.008 RESID 102 (S): H 8.459 8.459 7.868 0.591 RESID 103 (E): N 122.468 122.468 120.537 1.931 RESID 103 (E): HA 4.130 4.130 4.157 -0.027 RESID 103 (E): CA 59.468 59.468 58.134 1.334 RESID 103 (E): CB 29.528 29.528 29.499 0.029 RESID 103 (E): H 8.492 8.492 7.937 0.555 RESID 104 (A): N 123.159 123.159 120.577 2.582 RESID 104 (A): HA 4.090 4.090 4.443 -0.353 RESID 104 (A): CA 55.242 55.242 53.079 2.163 RESID 104 (A): CB 17.827 17.827 19.862 -2.035 RESID 104 (A): H 8.074 8.074 7.276 0.798 RESID 105 (L): N 116.602 116.602 121.459 -4.857 RESID 105 (L): HA 3.552 3.552 4.061 -0.509 RESID 105 (L): CA 58.404 58.404 58.124 0.280 RESID 105 (L): CB 41.619 41.619 42.123 -0.504 RESID 105 (L): H 8.318 8.318 7.707 0.611 RESID 106 (E): N 117.564 117.564 117.448 0.116 RESID 106 (E): HA 4.232 4.232 3.296 0.936 RESID 106 (E): CA 60.416 60.416 58.875 1.541 RESID 106 (E): CB 28.925 28.925 28.683 0.242 RESID 106 (E): H 8.009 8.009 7.990 0.019 RESID 107 (K): N 117.286 117.286 119.224 -1.938 RESID 107 (K): HA 3.974 3.974 4.220 -0.246 RESID 107 (K): CA 59.907 59.907 58.221 1.686 RESID 107 (K): CB 32.381 32.381 31.483 0.898 RESID 107 (K): H 7.787 7.787 8.293 -0.506 RESID 108 (L): N 120.504 120.504 117.756 2.748 RESID 108 (L): HA 3.979 3.979 4.425 -0.446 RESID 108 (L): CA 57.817 57.817 57.654 0.163 RESID 108 (L): CB 42.300 42.300 40.589 1.711 RESID 108 (L): H 7.875 7.875 7.499 0.376 RESID 109 (W): N 120.547 120.547 120.449 0.098 RESID 109 (W): CA 59.887 59.887 61.798 -1.911 RESID 109 (W): CB 30.763 30.763 28.601 2.163 RESID 109 (W): H 9.048 9.048 7.912 1.136 RESID 110 (R): N 117.678 117.678 119.060 -1.382 RESID 110 (R): HA 4.074 4.074 4.378 -0.304 RESID 110 (R): CA 60.243 60.243 58.672 1.571 RESID 110 (R): CB 29.641 29.641 29.890 -0.249 RESID 110 (R): H 8.425 8.425 7.832 0.593 RESID 111 (R): N 121.156 121.156 120.589 0.567 RESID 111 (R): HA 4.175 4.175 4.105 0.070 RESID 111 (R): CA 59.068 59.068 58.724 0.344 RESID 111 (R): CB 29.070 29.070 29.978 -0.908 RESID 111 (R): H 8.100 8.100 8.310 -0.210 RESID 112 (H): N 118.118 118.118 117.403 0.715 RESID 112 (H): HA 4.303 4.303 4.521 -0.218 RESID 112 (H): CA 61.535 61.535 57.419 4.116 RESID 112 (H): CB 31.917 31.917 30.266 1.651 RESID 112 (H): H 8.250 8.250 8.277 -0.026 RESID 113 (C): N 117.579 117.579 117.133 0.446 RESID 113 (C): HA 4.264 4.264 4.509 -0.245 RESID 113 (C): CA 64.136 64.136 59.299 4.837 RESID 113 (C): CB 26.785 26.785 28.349 -1.565 RESID 113 (C): H 8.181 8.181 7.928 0.253 RESID 114 (R): N 120.172 120.172 118.991 1.181 RESID 114 (R): HA 4.147 4.147 4.247 -0.100 RESID 114 (R): CA 59.050 59.050 57.480 1.570 RESID 114 (R): CB 29.818 29.818 29.457 0.361 RESID 114 (R): H 7.870 7.870 7.981 -0.111 RESID 115 (L): N 120.720 120.720 116.113 4.607 RESID 115 (L): HA 4.117 4.117 4.227 -0.110 RESID 115 (L): CA 57.362 57.362 54.233 3.129 RESID 115 (L): CB 41.902 41.902 41.367 0.535 RESID 115 (L): H 8.690 8.690 7.397 1.293 RESID 116 (A): N 119.118 119.118 120.619 -1.501 RESID 116 (A): HA 4.367 4.367 4.553 -0.186 RESID 116 (A): CB 19.088 19.088 20.207 -1.119 RESID 116 (A): H 7.751 7.751 7.624 0.127 RESID 117 (R): N 117.010 117.010 117.281 -0.271 RESID 117 (R): HA 4.388 4.388 4.613 -0.225 RESID 117 (R): CA 57.046 57.046 55.496 1.550 RESID 117 (R): CB 30.858 30.858 30.789 0.069 RESID 117 (R): H 7.602 7.602 8.077 -0.475 RESID 118 (G): N 108.836 108.836 109.206 -0.370 RESID 118 (G): CA 45.566 45.566 44.511 1.055 RESID 118 (G): H 8.087 8.087 7.538 0.549 N HA C CA CB H RESID 4 (L): 5.088 0.343 ----- -0.916 1.096 0.264 RESID 5 (A): 5.330 0.109 ----- ----- -0.238 1.006 RESID 6 (F): 2.067 ----- ----- ----- ----- 0.247 RESID 7 (P): ----- -0.137 ----- -0.605 0.667 ----- RESID 8 (R): 8.254 -0.462 ----- 3.464 0.955 0.333 RESID 9 (E): -0.250 0.152 ----- 1.029 -1.349 1.669 RESID 10 (L): -5.728 0.222 ----- -0.243 2.934 -0.193 RESID 11 (R): -5.238 0.585 ----- 0.307 -1.070 -0.100 RESID 12 (L): -5.422 0.014 ----- -1.596 0.630 -1.190 RESID 13 (L): -3.963 0.082 ----- 2.317 2.159 0.785 RESID 14 (T): -6.966 0.587 ----- ----- ----- 0.019 RESID 16 (S): ----- -0.341 ----- ----- -2.396 ----- RESID 17 (Q): -1.877 -0.070 ----- 0.707 0.609 -0.813 RESID 18 (F): 1.155 ----- ----- 1.481 -0.929 0.213 RESID 19 (T): -1.105 -0.627 ----- 1.134 0.497 0.428 RESID 20 (F): -3.776 -0.144 ----- ----- 0.065 -0.061 RESID 21 (V): 4.726 -0.945 ----- 2.357 0.065 -1.094 RESID 22 (F): -6.383 -0.482 ----- ----- -0.305 -0.270 RESID 23 (Q): -2.361 -0.242 ----- 1.538 -0.395 0.334 RESID 24 (Q): -3.554 -0.214 ----- 1.228 -0.547 -1.494 RESID 25 (P): ----- 0.394 ----- 1.427 -0.807 ----- RESID 26 (Q): 0.418 ----- ----- 1.223 0.726 0.988 RESID 27 (R): -2.068 0.694 ----- -0.279 3.823 0.102 RESID 28 (A): -6.420 -0.154 ----- ----- 2.650 -0.491 RESID 29 (G): -1.411 ----- ----- 1.111 ----- 0.744 RESID 30 (T): 2.109 -0.140 ----- ----- ----- 0.748 RESID 31 (P): ----- -0.004 ----- 0.420 -1.016 ----- RESID 32 (Q): -2.772 -0.071 ----- 2.027 -0.745 -0.368 RESID 33 (I): -2.534 ----- ----- 0.106 3.177 -0.181 RESID 34 (T): -4.204 0.254 ----- 0.030 2.241 0.207 RESID 35 (I): -5.455 0.780 ----- 0.862 1.551 0.218 RESID 36 (L): 3.055 1.043 ----- -0.290 4.766 0.717 RESID 37 (G): -4.769 ----- ----- 1.117 ----- 0.083 RESID 38 (R): 1.200 0.013 ----- 0.996 2.630 -0.153 RESID 39 (L): 8.832 ----- ----- ----- 0.367 0.250 RESID 40 (N): 0.897 ----- ----- -2.025 2.521 0.225 RESID 41 (S): -7.790 -0.017 ----- ----- -0.393 0.224 RESID 42 (L): -6.776 -0.221 ----- 0.851 1.529 0.192 RESID 43 (G): -1.396 ----- ----- -0.443 ----- 0.175 RESID 44 (H): -4.593 0.260 ----- ----- ----- -0.965 RESID 45 (P): ----- 0.509 ----- -0.203 1.376 ----- RESID 46 (R): -8.970 0.438 ----- 0.818 3.098 0.550 RESID 47 (I): -6.435 1.008 ----- -0.270 1.952 0.744 RESID 48 (G): -1.421 ----- ----- 0.400 ----- -0.072 RESID 49 (L): -4.789 0.792 ----- -0.385 3.382 0.982 RESID 50 (T): -4.277 0.135 ----- ----- ----- 0.361 RESID 51 (V): ----- 0.003 ----- -0.293 -1.046 ----- RESID 52 (A): -0.661 ----- ----- ----- -1.598 0.493 RESID 53 (K): 1.897 -0.304 ----- 2.128 2.213 0.018 RESID 54 (K): -4.399 -0.353 ----- 0.840 -1.822 -0.285 RESID 55 (N): -3.559 0.173 ----- -0.898 0.113 -0.424 RESID 56 (V): -1.608 -0.034 ----- -0.180 1.744 0.238 RESID 57 (R): -2.036 -0.379 ----- 2.968 1.241 -0.273 RESID 58 (R): -3.571 -0.089 ----- ----- ----- 0.426 RESID 60 (H): -1.480 0.030 ----- 0.742 0.295 -0.750 RESID 61 (E): 0.655 0.273 ----- -0.694 1.606 -2.315 RESID 62 (R): 0.250 -0.250 ----- 2.061 -0.655 0.285 RESID 63 (N): 0.002 -0.165 ----- 0.874 -0.530 0.580 RESID 64 (R): 2.427 0.033 ----- 0.507 0.626 0.356 RESID 65 (I): -0.545 -0.351 ----- 1.769 0.869 -0.051 RESID 66 (K): 1.797 -0.389 ----- 1.347 0.120 0.836 RESID 67 (R): -0.498 -0.020 ----- 0.127 -0.204 0.117 RESID 68 (L): -1.156 -0.059 ----- -0.162 0.087 0.642 RESID 69 (T): 5.948 ----- ----- 1.594 ----- 0.497 RESID 70 (R): 1.487 ----- ----- 1.768 0.038 0.518 RESID 71 (E): -0.243 0.134 ----- -0.018 -0.290 0.407 RESID 72 (S): -0.506 -0.218 ----- 0.229 -0.142 0.466 RESID 73 (F): -0.653 -1.140 ----- ----- 0.149 -0.384 RESID 74 (R): -0.030 -0.215 ----- 0.233 -0.576 0.496 RESID 75 (L): -2.183 -0.102 ----- 0.412 0.564 0.172 RESID 76 (R): -2.731 0.346 ----- 0.097 2.099 -0.863 RESID 77 (Q): 0.053 ----- ----- 4.039 1.700 -0.037 RESID 78 (H): -7.901 -0.044 ----- 1.009 -0.945 -0.017 RESID 79 (E): -0.796 0.211 ----- -2.420 0.724 -0.298 RESID 80 (L): 3.263 -0.250 ----- ----- ----- -0.277 RESID 81 (P): ----- 0.202 ----- -1.148 -0.151 ----- RESID 82 (A): -6.920 -0.708 ----- ----- -2.510 0.073 RESID 83 (M): 2.617 -0.203 ----- 1.034 -0.052 0.014 RESID 84 (D): -0.233 -0.280 ----- 0.428 0.592 -0.093 RESID 85 (F): -3.695 1.052 ----- ----- 0.335 -0.201 RESID 86 (V): -3.284 -0.198 ----- 0.067 1.297 1.009 RESID 87 (V): -2.288 0.088 ----- 0.153 -1.061 -0.304 RESID 88 (V): -0.981 -0.254 ----- 0.780 0.540 0.542 RESID 89 (A): -3.559 -0.103 ----- ----- 0.782 0.154 RESID 90 (K): -1.170 -0.206 ----- 1.340 -1.041 -0.595 RESID 91 (K): 0.806 -0.233 ----- 1.728 -0.124 -0.448 RESID 92 (G): 1.238 ----- ----- -0.636 ----- 0.043 RESID 93 (V): 4.197 -0.275 ----- 1.365 -1.717 0.815 RESID 94 (A): -0.444 -0.158 ----- ----- -0.332 0.005 RESID 95 (D): -4.631 -0.299 ----- 1.254 -0.482 -0.618 RESID 96 (L): -1.819 -0.270 ----- 1.134 -1.420 -0.573 RESID 97 (D): 3.207 -0.120 ----- -1.317 -1.681 0.033 RESID 98 (N): -0.637 -0.344 ----- 0.888 -1.569 -0.072 RESID 99 (R): 1.187 -0.308 ----- 2.320 -0.820 -0.110 RESID 100 (A): 0.703 0.027 ----- 0.577 1.046 0.374 RESID 101 (L): 6.594 0.008 ----- 0.688 0.364 1.494 RESID 102 (S): -0.210 -0.015 ----- ----- -0.008 0.591 RESID 103 (E): 1.931 -0.027 ----- 1.334 0.029 0.555 RESID 104 (A): 2.582 -0.353 ----- 2.163 -2.035 0.798 RESID 105 (L): -4.857 -0.509 ----- 0.280 -0.504 0.611 RESID 106 (E): 0.116 0.936 ----- 1.541 0.242 0.019 RESID 107 (K): -1.938 -0.246 ----- 1.686 0.898 -0.506 RESID 108 (L): 2.748 -0.446 ----- 0.163 1.711 0.376 RESID 109 (W): 0.098 ----- ----- -1.911 2.163 1.136 RESID 110 (R): -1.382 -0.304 ----- 1.571 -0.249 0.593 RESID 111 (R): 0.567 0.070 ----- 0.344 -0.908 -0.210 RESID 112 (H): 0.715 -0.218 ----- 4.116 1.651 -0.026 RESID 113 (C): 0.446 -0.245 ----- 4.837 -1.565 0.253 RESID 114 (R): 1.181 -0.100 ----- 1.570 0.361 -0.111 RESID 115 (L): 4.607 -0.110 ----- 3.129 0.535 1.293 RESID 116 (A): -1.501 -0.186 ----- ----- -1.119 0.127 RESID 117 (R): -0.271 -0.225 ----- 1.550 0.069 -0.475 RESID 118 (G): -0.370 ----- ----- 1.055 ----- 0.549 DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 106 Average Difference: 0.953 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 108 Average Difference: 0.023 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.496 ppm Count: 92 Average Difference: -0.789 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 100 Average Difference: -0.334 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 106 Average Difference: -0.123 +/- 0.600 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 56.302 -0.111 RESID 3 (K): CB 32.966 32.966 34.981 -2.015 RESID 4 (L): N 125.667 125.667 123.433 2.234 RESID 4 (L): HA 4.387 4.387 4.099 0.288 RESID 4 (L): CA 54.667 54.667 56.146 -1.479 RESID 4 (L): CB 42.618 42.618 42.500 0.118 RESID 4 (L): H 8.498 8.498 8.674 -0.176 RESID 5 (A): N 126.419 126.419 119.096 7.323 RESID 5 (A): HA 4.371 4.371 4.306 0.065 RESID 5 (A): CB 19.337 19.337 19.528 -0.191 RESID 5 (A): H 8.435 8.435 7.408 1.027 RESID 6 (F): N 124.718 124.718 123.128 1.590 RESID 6 (F): H 8.714 8.714 8.776 -0.062 RESID 7 (P): HA 4.236 4.236 4.613 -0.377 RESID 7 (P): CA 63.736 63.736 62.667 1.069 RESID 7 (P): CB 32.402 32.402 32.676 -0.274 RESID 8 (R): N 124.351 124.351 120.830 3.521 RESID 8 (R): HA 3.784 3.784 4.039 -0.255 RESID 8 (R): CA 59.972 59.972 59.133 0.839 RESID 8 (R): CB 30.256 30.256 29.538 0.718 RESID 8 (R): H 8.650 8.650 8.874 -0.224 RESID 9 (E): N 117.015 117.015 119.719 -2.704 RESID 9 (E): HA 4.241 4.241 4.221 0.020 RESID 9 (E): CA 58.536 58.536 58.270 0.266 RESID 9 (E): CB 28.286 28.286 28.468 -0.182 RESID 9 (E): H 9.522 9.522 8.647 0.875 RESID 10 (L): N 116.269 116.269 119.292 -3.023 RESID 10 (L): HA 4.682 4.682 4.133 0.549 RESID 10 (L): CA 54.324 54.324 55.438 -1.114 RESID 10 (L): CB 42.305 42.305 41.919 0.386 RESID 10 (L): H 7.285 7.285 7.593 -0.308 RESID 11 (R): N 116.982 116.982 118.002 -1.020 RESID 11 (R): HA 5.045 5.045 4.038 1.007 RESID 11 (R): CA 55.671 55.671 56.205 -0.534 RESID 11 (R): CB 32.827 32.827 28.117 4.710 RESID 11 (R): H 7.618 7.618 7.768 -0.149 RESID 12 (L): N 119.127 119.127 124.139 -5.012 RESID 12 (L): HA 4.329 4.329 4.696 -0.367 RESID 12 (L): CA 54.115 54.115 54.461 -0.346 RESID 12 (L): CB 41.683 41.683 42.606 -0.923 RESID 12 (L): H 7.289 7.289 8.599 -1.310 RESID 13 (L): N 123.181 123.181 127.610 -4.429 RESID 13 (L): HA 4.747 4.747 4.711 0.036 RESID 13 (L): CA 56.190 56.190 54.213 1.977 RESID 13 (L): CB 46.234 46.234 43.042 3.192 RESID 13 (L): H 8.816 8.816 8.454 0.362 RESID 14 (T): N 111.810 111.810 112.130 -0.320 RESID 14 (T): HA 5.104 5.104 4.153 0.951 RESID 14 (T): H 8.321 8.321 8.475 -0.154 RESID 16 (S): HA 4.282 4.282 4.625 -0.343 RESID 16 (S): CB 62.228 62.228 64.861 -2.632 RESID 17 (Q): N 122.336 122.336 126.082 -3.746 RESID 17 (Q): HA 4.078 4.078 4.160 -0.082 RESID 17 (Q): CA 58.122 58.122 59.093 -0.971 RESID 17 (Q): CB 29.103 29.103 28.751 0.352 RESID 17 (Q): H 7.967 7.967 8.949 -0.982 RESID 18 (F): N 119.658 119.658 121.486 -1.828 RESID 18 (F): CA 61.640 61.640 62.411 -0.771 RESID 18 (F): CB 38.490 38.490 38.963 -0.473 RESID 18 (F): H 7.733 7.733 7.742 -0.009 RESID 19 (T): N 116.141 116.141 115.049 1.092 RESID 19 (T): HA 3.911 3.911 3.909 0.002 RESID 19 (T): CA 67.058 67.058 66.025 1.033 RESID 19 (T): CB 68.790 68.790 68.708 0.082 RESID 19 (T): H 8.622 8.622 8.092 0.530 RESID 20 (F): N 119.904 119.904 122.621 -2.717 RESID 20 (F): HA 4.149 4.149 4.234 -0.085 RESID 20 (F): CB 39.260 39.260 39.355 -0.095 RESID 20 (F): H 7.728 7.728 7.737 -0.009 RESID 21 (V): N 117.896 117.896 116.582 1.314 RESID 21 (V): HA 3.082 3.082 3.718 -0.636 RESID 21 (V): CA 66.336 66.336 64.492 1.844 RESID 21 (V): CB 31.589 31.589 30.719 0.870 RESID 21 (V): H 6.861 6.861 8.730 -1.869 RESID 22 (F): N 114.352 114.352 119.716 -5.364 RESID 22 (F): HA 4.011 4.011 4.106 -0.095 RESID 22 (F): CB 38.585 38.585 38.960 -0.375 RESID 22 (F): H 7.653 7.653 7.675 -0.022 RESID 23 (Q): N 116.245 116.245 118.254 -2.009 RESID 23 (Q): HA 4.033 4.033 3.946 0.087 RESID 23 (Q): CA 58.415 58.415 57.837 0.578 RESID 23 (Q): CB 28.950 28.950 28.829 0.121 RESID 23 (Q): H 7.928 7.928 7.460 0.468 RESID 24 (Q): N 114.087 114.087 116.974 -2.887 RESID 24 (Q): HA 4.425 4.425 4.676 -0.251 RESID 24 (Q): CA 54.691 54.691 53.648 1.043 RESID 24 (Q): CB 29.457 29.457 30.158 -0.701 RESID 24 (Q): H 6.731 6.731 7.640 -0.909 RESID 25 (P): HA 5.028 5.028 4.842 0.186 RESID 25 (P): CA 63.179 63.179 62.278 0.901 RESID 25 (P): CB 32.577 32.577 32.332 0.245 RESID 26 (Q): N 120.107 120.107 125.276 -5.169 RESID 26 (Q): CA 55.279 55.279 55.011 0.268 RESID 26 (Q): CB 30.556 30.556 29.426 1.130 RESID 26 (Q): H 9.622 9.622 8.492 1.130 RESID 27 (R): N 125.712 125.712 126.989 -1.277 RESID 27 (R): HA 5.220 5.220 5.002 0.218 RESID 27 (R): CA 56.125 56.125 54.976 1.149 RESID 27 (R): CB 34.641 34.641 31.590 3.051 RESID 27 (R): H 9.068 9.068 8.736 0.332 RESID 28 (A): N 123.402 123.402 128.636 -5.234 RESID 28 (A): HA 4.514 4.514 4.790 -0.276 RESID 28 (A): CB 21.919 21.919 22.478 -0.559 RESID 28 (A): H 8.102 8.102 8.916 -0.814 RESID 29 (G): N 109.532 109.532 107.025 2.507 RESID 29 (G): CA 46.884 46.884 44.260 2.624 RESID 29 (G): H 8.572 8.572 8.333 0.239 RESID 30 (T): N 113.168 113.168 115.397 -2.229 RESID 30 (T): HA 4.953 4.953 4.325 0.628 RESID 30 (T): H 9.199 9.199 8.539 0.660 RESID 31 (P): HA 4.297 4.297 4.267 0.030 RESID 31 (P): CA 65.511 65.511 65.074 0.437 RESID 31 (P): CB 30.983 30.983 31.990 -1.007 RESID 32 (Q): N 110.281 110.281 113.616 -3.335 RESID 32 (Q): HA 4.195 4.195 4.338 -0.143 RESID 32 (Q): CA 58.478 58.478 56.050 2.429 RESID 32 (Q): CB 28.996 28.996 29.075 -0.079 RESID 32 (Q): H 7.403 7.403 8.177 -0.774 RESID 33 (I): N 118.254 118.254 120.463 -2.209 RESID 33 (I): CA 60.240 60.240 60.598 -0.358 RESID 33 (I): CB 42.791 42.791 39.678 3.113 RESID 33 (I): H 7.353 7.353 8.165 -0.812 RESID 34 (T): N 122.650 122.650 125.907 -3.257 RESID 34 (T): HA 4.946 4.946 4.848 0.098 RESID 34 (T): CA 61.792 61.792 61.863 -0.071 RESID 34 (T): CB 71.752 71.752 69.437 2.315 RESID 34 (T): H 8.787 8.787 8.937 -0.150 RESID 35 (I): N 123.778 123.778 129.365 -5.587 RESID 35 (I): HA 5.161 5.161 4.355 0.806 RESID 35 (I): CA 61.713 61.713 61.632 0.081 RESID 35 (I): CB 40.043 40.043 37.603 2.439 RESID 35 (I): H 9.109 9.109 9.189 -0.080 RESID 36 (L): N 132.558 132.558 128.181 4.377 RESID 36 (L): HA 5.634 5.634 5.722 -0.088 RESID 36 (L): CA 53.244 53.244 53.012 0.232 RESID 36 (L): CB 44.498 44.498 45.319 -0.821 RESID 36 (L): H 9.500 9.500 9.101 0.399 RESID 37 (G): N 106.940 106.940 108.070 -1.130 RESID 37 (G): CA 45.258 45.258 45.801 -0.543 RESID 37 (G): H 9.058 9.058 8.019 1.039 RESID 38 (R): N 121.378 121.378 119.651 1.727 RESID 38 (R): HA 4.652 4.652 4.908 -0.256 RESID 38 (R): CA 56.285 56.285 54.809 1.476 RESID 38 (R): CB 35.176 35.176 34.014 1.162 RESID 38 (R): H 8.384 8.384 8.524 -0.140 RESID 39 (L): N 129.596 129.596 121.811 7.785 RESID 39 (L): CB 42.472 42.472 41.730 0.742 RESID 39 (L): H 9.030 9.030 8.529 0.501 RESID 40 (N): N 119.921 119.921 121.363 -1.442 RESID 40 (N): CA 51.546 51.546 52.364 -0.818 RESID 40 (N): CB 41.088 41.088 41.771 -0.683 RESID 40 (N): H 8.186 8.186 7.846 0.340 RESID 41 (S): N 112.600 112.600 120.292 -7.692 RESID 41 (S): HA 4.484 4.484 4.662 -0.178 RESID 41 (S): CB 62.949 62.949 62.444 0.505 RESID 41 (S): H 8.646 8.646 8.523 0.123 RESID 42 (L): N 120.612 120.612 125.466 -4.854 RESID 42 (L): HA 4.334 4.334 4.681 -0.347 RESID 42 (L): CA 54.828 54.828 55.392 -0.564 RESID 42 (L): CB 43.713 43.713 43.292 0.421 RESID 42 (L): H 8.538 8.538 8.372 0.166 RESID 43 (G): N 105.922 105.922 109.121 -3.199 RESID 43 (G): CA 45.271 45.271 45.215 0.056 RESID 43 (G): H 8.317 8.317 7.910 0.407 RESID 44 (H): N 114.144 114.144 119.640 -5.496 RESID 44 (H): HA 5.065 5.065 4.838 0.227 RESID 44 (H): H 7.145 7.145 7.838 -0.693 RESID 45 (P): HA 5.403 5.403 5.148 0.255 RESID 45 (P): CA 62.561 62.561 62.231 0.330 RESID 45 (P): CB 33.097 33.097 32.219 0.878 RESID 46 (R): N 116.294 116.294 124.178 -7.884 RESID 46 (R): HA 5.156 5.156 4.716 0.440 RESID 46 (R): CA 56.154 56.154 53.628 2.526 RESID 46 (R): CB 37.970 37.970 33.081 4.889 RESID 46 (R): H 8.919 8.919 8.862 0.057 RESID 47 (I): N 117.069 117.069 121.234 -4.165 RESID 47 (I): HA 5.684 5.684 4.202 1.482 RESID 47 (I): CA 58.820 58.820 60.097 -1.277 RESID 47 (I): CB 41.712 41.712 38.541 3.171 RESID 47 (I): H 9.106 9.106 8.398 0.708 RESID 48 (G): N 116.903 116.903 117.786 -0.883 RESID 48 (G): CA 44.529 44.529 44.543 -0.014 RESID 48 (G): H 9.276 9.276 8.572 0.704 RESID 49 (L): N 123.729 123.729 125.960 -2.231 RESID 49 (L): HA 5.441 5.441 4.607 0.834 RESID 49 (L): CA 54.362 54.362 54.821 -0.459 RESID 49 (L): CB 45.545 45.545 42.128 3.417 RESID 49 (L): H 8.957 8.957 7.935 1.022 RESID 50 (T): N 120.870 120.870 125.245 -4.375 RESID 50 (T): HA 4.616 4.616 4.552 0.064 RESID 50 (T): H 9.419 9.419 9.139 0.280 RESID 51 (V): HA 4.356 4.356 4.466 -0.110 RESID 51 (V): CA 60.110 60.110 59.070 1.040 RESID 51 (V): CB 32.291 32.291 30.721 1.570 RESID 52 (A): N 129.415 129.415 129.067 0.348 RESID 52 (A): CB 19.312 19.312 19.769 -0.457 RESID 52 (A): H 9.046 9.046 8.176 0.870 RESID 53 (K): N 125.023 125.023 123.479 1.544 RESID 53 (K): HA 4.089 4.089 4.374 -0.285 RESID 53 (K): CA 58.735 58.735 57.281 1.454 RESID 53 (K): CB 32.096 32.096 31.995 0.101 RESID 53 (K): H 8.811 8.811 8.681 0.130 RESID 54 (K): N 114.126 114.126 116.125 -1.999 RESID 54 (K): HA 4.041 4.041 4.261 -0.220 RESID 54 (K): CA 57.953 57.953 57.781 0.173 RESID 54 (K): CB 31.930 31.930 32.439 -0.509 RESID 54 (K): H 8.073 8.073 7.890 0.183 RESID 55 (N): N 115.234 115.234 116.130 -0.896 RESID 55 (N): HA 4.858 4.858 4.872 -0.014 RESID 55 (N): CA 53.777 53.777 53.368 0.409 RESID 55 (N): CB 39.529 39.529 41.287 -1.758 RESID 55 (N): H 7.434 7.434 7.809 -0.375 RESID 56 (V): N 121.000 121.000 122.145 -1.145 RESID 56 (V): HA 4.173 4.173 4.259 -0.086 RESID 56 (V): CA 61.761 61.761 61.494 0.267 RESID 56 (V): CB 33.033 33.033 32.992 0.041 RESID 56 (V): H 7.764 7.764 8.321 -0.557 RESID 57 (R): N 125.781 125.781 128.676 -2.895 RESID 57 (R): HA 4.200 4.200 4.106 0.094 RESID 57 (R): CA 58.646 58.646 57.794 0.852 RESID 57 (R): CB 31.004 31.004 30.331 0.673 RESID 57 (R): H 8.441 8.441 8.735 -0.294 RESID 58 (R): N 118.159 118.159 114.468 3.691 RESID 58 (R): HA 4.594 4.594 3.969 0.625 RESID 58 (R): H 8.250 8.250 8.200 0.050 RESID 60 (H): N 116.957 116.957 116.784 0.173 RESID 60 (H): HA 4.435 4.435 4.688 -0.253 RESID 60 (H): CA 59.605 59.605 57.979 1.626 RESID 60 (H): CB 29.947 29.947 30.162 -0.215 RESID 60 (H): H 7.600 7.600 8.635 -1.035 RESID 61 (E): N 119.542 119.542 121.368 -1.826 RESID 61 (E): HA 4.429 4.429 4.002 0.427 RESID 61 (E): CA 57.628 57.628 59.760 -2.132 RESID 61 (E): CB 29.805 29.805 28.743 1.062 RESID 61 (E): H 6.702 6.702 8.951 -2.249 RESID 62 (R): N 120.227 120.227 118.117 2.110 RESID 62 (R): HA 3.733 3.733 4.126 -0.393 RESID 62 (R): CA 61.531 61.531 58.558 2.973 RESID 62 (R): CB 29.612 29.612 29.375 0.236 RESID 62 (R): H 7.951 7.951 8.562 -0.611 RESID 63 (N): N 116.757 116.757 118.469 -1.712 RESID 63 (N): HA 4.434 4.434 4.536 -0.102 RESID 63 (N): CA 56.208 56.208 55.841 0.367 RESID 63 (N): CB 37.825 37.825 38.529 -0.703 RESID 63 (N): H 8.365 8.365 7.938 0.427 RESID 64 (R): N 123.093 123.093 120.325 2.768 RESID 64 (R): HA 4.056 4.056 4.159 -0.103 RESID 64 (R): CA 60.138 60.138 59.039 1.099 RESID 64 (R): CB 30.832 30.832 30.221 0.611 RESID 64 (R): H 7.770 7.770 7.623 0.147 RESID 65 (I): N 117.911 117.911 118.892 -0.981 RESID 65 (I): HA 3.525 3.525 3.829 -0.304 RESID 65 (I): CA 64.715 64.715 63.886 0.829 RESID 65 (I): CB 37.645 37.645 37.109 0.536 RESID 65 (I): H 8.121 8.121 8.041 0.080 RESID 66 (K): N 122.635 122.635 115.394 7.241 RESID 66 (K): HA 3.771 3.771 4.434 -0.663 RESID 66 (K): CA 60.935 60.935 57.646 3.289 RESID 66 (K): CB 32.424 32.424 32.029 0.395 RESID 66 (K): H 8.337 8.337 8.072 0.265 RESID 67 (R): N 119.137 119.137 118.765 0.372 RESID 67 (R): HA 4.008 4.008 4.440 -0.432 RESID 67 (R): CA 59.989 59.989 58.024 1.965 RESID 67 (R): CB 30.035 30.035 31.416 -1.381 RESID 67 (R): H 8.257 8.257 7.545 0.712 RESID 68 (L): N 119.084 119.084 121.787 -2.703 RESID 68 (L): HA 4.108 4.108 4.181 -0.073 RESID 68 (L): CA 58.022 58.022 58.456 -0.434 RESID 68 (L): CB 41.602 41.602 41.507 0.095 RESID 68 (L): H 8.427 8.427 8.276 0.151 RESID 69 (T): N 118.019 118.019 112.232 5.787 RESID 69 (T): CA 67.701 67.701 65.551 2.150 RESID 69 (T): H 8.433 8.433 8.035 0.398 RESID 70 (R): N 122.713 122.713 122.299 0.414 RESID 70 (R): CA 61.410 61.410 59.691 1.719 RESID 70 (R): CB 30.050 30.050 30.001 0.049 RESID 70 (R): H 8.346 8.346 8.303 0.043 RESID 71 (E): N 118.890 118.890 118.385 0.505 RESID 71 (E): HA 4.266 4.266 4.073 0.193 RESID 71 (E): CA 59.481 59.481 59.539 -0.058 RESID 71 (E): CB 29.316 29.316 29.595 -0.279 RESID 71 (E): H 8.334 8.334 7.922 0.412 RESID 72 (S): N 114.922 114.922 115.284 -0.362 RESID 72 (S): HA 4.243 4.243 4.182 0.061 RESID 72 (S): CA 61.292 61.292 61.611 -0.319 RESID 72 (S): CB 63.065 63.065 62.926 0.139 RESID 72 (S): H 8.205 8.205 7.900 0.305 RESID 73 (F): N 122.665 122.665 120.656 2.009 RESID 73 (F): HA 3.109 3.109 4.683 -1.574 RESID 73 (F): CB 39.535 39.535 39.154 0.381 RESID 73 (F): H 7.788 7.788 8.338 -0.550 RESID 74 (R): N 119.417 119.417 117.615 1.802 RESID 74 (R): HA 3.897 3.897 4.464 -0.567 RESID 74 (R): CA 59.201 59.201 56.291 2.910 RESID 74 (R): CB 29.981 29.981 31.086 -1.105 RESID 74 (R): H 8.580 8.580 7.714 0.866 RESID 75 (L): N 117.144 117.144 118.324 -1.180 RESID 75 (L): HA 4.096 4.096 4.280 -0.184 RESID 75 (L): CA 57.217 57.217 55.257 1.960 RESID 75 (L): CB 42.788 42.788 41.833 0.955 RESID 75 (L): H 7.903 7.903 8.083 -0.180 RESID 76 (R): N 113.888 113.888 119.227 -5.339 RESID 76 (R): HA 4.423 4.423 4.490 -0.067 RESID 76 (R): CA 54.487 54.487 55.560 -1.073 RESID 76 (R): CB 31.867 31.867 29.234 2.633 RESID 76 (R): H 6.736 6.736 7.956 -1.220 RESID 77 (Q): N 120.009 120.009 121.848 -1.839 RESID 77 (Q): CA 60.256 60.256 56.815 3.441 RESID 77 (Q): CB 28.588 28.588 28.622 -0.034 RESID 77 (Q): H 7.273 7.273 8.916 -1.643 RESID 78 (H): N 114.954 114.954 117.749 -2.795 RESID 78 (H): HA 4.445 4.445 4.814 -0.369 RESID 78 (H): CA 57.800 57.800 55.657 2.143 RESID 78 (H): CB 29.402 29.402 30.382 -0.980 RESID 78 (H): H 8.389 8.389 7.933 0.456 RESID 79 (E): N 118.231 118.231 120.237 -2.006 RESID 79 (E): HA 4.407 4.407 4.253 0.154 RESID 79 (E): CA 55.392 55.392 57.395 -2.003 RESID 79 (E): CB 31.296 31.296 30.711 0.585 RESID 79 (E): H 7.717 7.717 7.906 -0.189 RESID 80 (L): N 119.751 119.751 112.583 7.168 RESID 80 (L): HA 4.554 4.554 5.070 -0.516 RESID 80 (L): H 6.859 6.859 7.572 -0.713 RESID 81 (P): HA 4.571 4.571 4.551 0.020 RESID 81 (P): CA 61.725 61.725 62.469 -0.744 RESID 81 (P): CB 32.332 32.332 32.220 0.112 RESID 82 (A): N 122.525 122.525 121.813 0.712 RESID 82 (A): HA 3.758 3.758 4.351 -0.593 RESID 82 (A): CB 15.908 15.908 17.217 -1.309 RESID 82 (A): H 8.425 8.425 8.521 -0.096 RESID 83 (M): N 122.963 122.963 117.137 5.826 RESID 83 (M): HA 4.387 4.387 4.543 -0.156 RESID 83 (M): CA 54.002 54.002 54.770 -0.768 RESID 83 (M): CB 35.655 35.655 35.529 0.126 RESID 83 (M): H 7.851 7.851 7.812 0.039 RESID 84 (D): N 121.733 121.733 120.470 1.263 RESID 84 (D): HA 4.752 4.752 4.831 -0.079 RESID 84 (D): CA 53.638 53.638 53.221 0.417 RESID 84 (D): CB 41.990 41.990 42.890 -0.900 RESID 84 (D): H 8.393 8.393 8.457 -0.064 RESID 85 (F): N 121.368 121.368 122.747 -1.379 RESID 85 (F): HA 5.956 5.956 4.961 0.995 RESID 85 (F): CB 42.080 42.080 42.594 -0.514 RESID 85 (F): H 8.849 8.849 8.282 0.567 RESID 86 (V): N 120.431 120.431 118.236 2.195 RESID 86 (V): HA 4.616 4.616 4.679 -0.063 RESID 86 (V): CA 60.874 60.874 60.932 -0.058 RESID 86 (V): CB 34.882 34.882 32.475 2.407 RESID 86 (V): H 9.407 9.407 9.224 0.183 RESID 87 (V): N 127.860 127.860 128.129 -0.269 RESID 87 (V): HA 4.617 4.617 4.485 0.132 RESID 87 (V): CA 61.420 61.420 61.560 -0.140 RESID 87 (V): CB 32.122 32.122 31.772 0.350 RESID 87 (V): H 8.843 8.843 8.708 0.135 RESID 88 (V): N 128.150 128.150 129.167 -1.017 RESID 88 (V): HA 4.655 4.655 4.463 0.192 RESID 88 (V): CA 61.265 61.265 61.425 -0.160 RESID 88 (V): CB 33.439 33.439 32.307 1.132 RESID 88 (V): H 9.538 9.538 9.187 0.351 RESID 89 (A): N 128.337 128.337 132.279 -3.942 RESID 89 (A): HA 4.604 4.604 4.463 0.141 RESID 89 (A): CB 20.871 20.871 19.985 0.886 RESID 89 (A): H 8.170 8.170 8.856 -0.686 RESID 90 (K): N 123.110 123.110 123.719 -0.609 RESID 90 (K): HA 4.477 4.477 4.695 -0.218 RESID 90 (K): CA 55.110 55.110 53.646 1.464 RESID 90 (K): CB 33.455 33.455 35.169 -1.714 RESID 90 (K): H 8.231 8.231 8.519 -0.288 RESID 91 (K): N 119.291 119.291 120.397 -1.106 RESID 91 (K): HA 4.048 4.048 4.093 -0.045 RESID 91 (K): CA 59.171 59.171 57.524 1.647 RESID 91 (K): CB 32.219 32.219 31.575 0.644 RESID 91 (K): H 8.162 8.162 8.714 -0.552 RESID 92 (G): N 112.991 112.991 113.742 -0.751 RESID 92 (G): CA 45.136 45.136 45.269 -0.133 RESID 92 (G): H 8.783 8.783 8.463 0.320 RESID 93 (V): N 122.937 122.937 122.780 0.157 RESID 93 (V): HA 3.730 3.730 3.963 -0.233 RESID 93 (V): CA 64.911 64.911 64.646 0.265 RESID 93 (V): CB 29.998 29.998 31.266 -1.268 RESID 93 (V): H 8.363 8.363 7.698 0.665 RESID 94 (A): N 119.882 119.882 119.636 0.246 RESID 94 (A): HA 4.096 4.096 4.333 -0.237 RESID 94 (A): CB 18.669 18.669 19.081 -0.412 RESID 94 (A): H 7.960 7.960 8.022 -0.062 RESID 95 (D): N 114.705 114.705 119.471 -4.766 RESID 95 (D): HA 4.492 4.492 4.772 -0.280 RESID 95 (D): CA 54.861 54.861 54.530 0.331 RESID 95 (D): CB 40.883 40.883 41.313 -0.430 RESID 95 (D): H 7.360 7.360 7.680 -0.320 RESID 96 (L): N 120.424 120.424 123.022 -2.598 RESID 96 (L): HA 4.458 4.458 4.638 -0.179 RESID 96 (L): CA 54.357 54.357 53.426 0.931 RESID 96 (L): CB 42.433 42.433 44.892 -2.459 RESID 96 (L): H 7.389 7.389 7.757 -0.368 RESID 97 (D): N 123.018 123.018 120.578 2.440 RESID 97 (D): HA 4.530 4.530 4.588 -0.058 RESID 97 (D): CA 52.835 52.835 54.002 -1.167 RESID 97 (D): CB 40.502 40.502 42.327 -1.825 RESID 97 (D): H 8.473 8.473 8.407 0.066 RESID 98 (N): N 117.692 117.692 124.040 -6.348 RESID 98 (N): HA 4.136 4.136 4.480 -0.344 RESID 98 (N): CA 56.865 56.865 55.264 1.601 RESID 98 (N): CB 36.940 36.940 38.828 -1.889 RESID 98 (N): H 8.651 8.651 8.854 -0.203 RESID 99 (R): N 120.819 120.819 119.276 1.543 RESID 99 (R): HA 4.053 4.053 4.276 -0.223 RESID 99 (R): CA 59.498 59.498 58.036 1.462 RESID 99 (R): CB 29.317 29.317 30.413 -1.096 RESID 99 (R): H 8.191 8.191 8.101 0.090 RESID 100 (A): N 122.928 122.928 122.416 0.512 RESID 100 (A): HA 4.151 4.151 4.233 -0.082 RESID 100 (A): CA 55.049 55.049 54.179 0.870 RESID 100 (A): CB 18.997 18.997 18.033 0.964 RESID 100 (A): H 8.524 8.524 7.742 0.782 RESID 101 (L): N 120.795 120.795 115.925 4.870 RESID 101 (L): HA 4.098 4.098 4.154 -0.056 RESID 101 (L): CA 58.235 58.235 57.367 0.869 RESID 101 (L): CB 41.509 41.509 40.976 0.533 RESID 101 (L): H 8.961 8.961 7.459 1.502 RESID 102 (S): N 115.314 115.314 114.887 0.427 RESID 102 (S): HA 4.123 4.123 4.242 -0.119 RESID 102 (S): CB 62.761 62.761 62.811 -0.050 RESID 102 (S): H 8.459 8.459 8.060 0.399 RESID 103 (E): N 122.468 122.468 121.786 0.682 RESID 103 (E): HA 4.130 4.130 4.249 -0.119 RESID 103 (E): CA 59.468 59.468 58.332 1.136 RESID 103 (E): CB 29.528 29.528 29.360 0.168 RESID 103 (E): H 8.492 8.492 7.581 0.911 RESID 104 (A): N 123.159 123.159 122.871 0.288 RESID 104 (A): HA 4.090 4.090 4.145 -0.055 RESID 104 (A): CA 55.242 55.242 54.724 0.518 RESID 104 (A): CB 17.827 17.827 18.586 -0.759 RESID 104 (A): H 8.074 8.074 7.811 0.263 RESID 105 (L): N 116.602 116.602 118.391 -1.789 RESID 105 (L): HA 3.552 3.552 4.006 -0.454 RESID 105 (L): CA 58.404 58.404 57.797 0.607 RESID 105 (L): CB 41.619 41.619 41.826 -0.207 RESID 105 (L): H 8.318 8.318 7.853 0.465 RESID 106 (E): N 117.564 117.564 117.034 0.530 RESID 106 (E): HA 4.232 4.232 4.148 0.084 RESID 106 (E): CA 60.416 60.416 58.997 1.419 RESID 106 (E): CB 28.925 28.925 29.193 -0.268 RESID 106 (E): H 8.009 8.009 7.564 0.445 RESID 107 (K): N 117.286 117.286 119.783 -2.497 RESID 107 (K): HA 3.974 3.974 4.206 -0.232 RESID 107 (K): CA 59.907 59.907 57.917 1.990 RESID 107 (K): CB 32.381 32.381 31.949 0.432 RESID 107 (K): H 7.787 7.787 7.653 0.134 RESID 108 (L): N 120.504 120.504 118.690 1.814 RESID 108 (L): HA 3.979 3.979 4.241 -0.262 RESID 108 (L): CA 57.817 57.817 54.996 2.821 RESID 108 (L): CB 42.300 42.300 41.002 1.298 RESID 108 (L): H 7.875 7.875 7.798 0.077 RESID 109 (W): N 120.547 120.547 121.137 -0.590 RESID 109 (W): CA 59.887 59.887 60.540 -0.653 RESID 109 (W): CB 30.763 30.763 31.287 -0.524 RESID 109 (W): H 9.048 9.048 7.718 1.330 RESID 110 (R): N 117.678 117.678 120.864 -3.186 RESID 110 (R): HA 4.074 4.074 4.182 -0.108 RESID 110 (R): CA 60.243 60.243 60.484 -0.241 RESID 110 (R): CB 29.641 29.641 30.484 -0.843 RESID 110 (R): H 8.425 8.425 8.985 -0.560 RESID 111 (R): N 121.156 121.156 117.982 3.174 RESID 111 (R): HA 4.175 4.175 4.172 0.003 RESID 111 (R): CA 59.068 59.068 58.109 0.959 RESID 111 (R): CB 29.070 29.070 29.718 -0.648 RESID 111 (R): H 8.100 8.100 7.845 0.255 RESID 112 (H): N 118.118 118.118 118.316 -0.198 RESID 112 (H): HA 4.303 4.303 4.369 -0.066 RESID 112 (H): CA 61.535 61.535 58.744 2.791 RESID 112 (H): CB 31.917 31.917 30.533 1.384 RESID 112 (H): H 8.250 8.250 7.902 0.348 RESID 113 (C): N 117.579 117.579 119.520 -1.941 RESID 113 (C): HA 4.264 4.264 3.970 0.294 RESID 113 (C): CA 64.136 64.136 61.592 2.544 RESID 113 (C): CB 26.785 26.785 27.509 -0.724 RESID 113 (C): H 8.181 8.181 8.522 -0.341 RESID 114 (R): N 120.172 120.172 117.679 2.493 RESID 114 (R): HA 4.147 4.147 4.294 -0.147 RESID 114 (R): CA 59.050 59.050 56.064 2.986 RESID 114 (R): CB 29.818 29.818 29.270 0.548 RESID 114 (R): H 7.870 7.870 7.654 0.216 RESID 115 (L): N 120.720 120.720 120.447 0.273 RESID 115 (L): HA 4.117 4.117 4.235 -0.118 RESID 115 (L): CA 57.362 57.362 56.010 1.352 RESID 115 (L): CB 41.902 41.902 42.105 -0.203 RESID 115 (L): H 8.690 8.690 7.641 1.049 RESID 116 (A): N 119.118 119.118 119.721 -0.603 RESID 116 (A): HA 4.367 4.367 4.106 0.261 RESID 116 (A): CB 19.088 19.088 19.159 -0.071 RESID 116 (A): H 7.751 7.751 7.177 0.574 RESID 117 (R): N 117.010 117.010 119.949 -2.939 RESID 117 (R): HA 4.388 4.388 4.224 0.164 RESID 117 (R): CA 57.046 57.046 55.207 1.839 RESID 117 (R): CB 30.858 30.858 28.015 2.843 RESID 117 (R): H 7.602 7.602 7.524 0.078 RESID 118 (G): N 108.836 108.836 112.755 -3.919 RESID 118 (G): CA 45.566 45.566 44.902 0.664 RESID 118 (G): H 8.087 8.087 8.160 -0.073 N HA C CA CB H RESID 4 (L): 2.234 0.288 ----- -1.479 0.118 -0.176 RESID 5 (A): 7.323 0.065 ----- ----- -0.191 1.027 RESID 6 (F): 1.590 ----- ----- ----- ----- -0.062 RESID 7 (P): ----- -0.377 ----- 1.069 -0.274 ----- RESID 8 (R): 3.521 -0.255 ----- 0.839 0.718 -0.224 RESID 9 (E): -2.704 0.020 ----- 0.266 -0.182 0.875 RESID 10 (L): -3.023 0.549 ----- -1.114 0.386 -0.308 RESID 11 (R): -1.020 1.007 ----- -0.534 4.710 -0.149 RESID 12 (L): -5.012 -0.367 ----- -0.346 -0.923 -1.310 RESID 13 (L): -4.429 0.036 ----- 1.977 3.192 0.362 RESID 14 (T): -0.320 0.951 ----- ----- ----- -0.154 RESID 16 (S): ----- -0.343 ----- ----- -2.632 ----- RESID 17 (Q): -3.746 -0.082 ----- -0.971 0.352 -0.982 RESID 18 (F): -1.828 ----- ----- -0.771 -0.473 -0.009 RESID 19 (T): 1.092 0.002 ----- 1.033 0.082 0.530 RESID 20 (F): -2.717 -0.085 ----- ----- -0.095 -0.009 RESID 21 (V): 1.314 -0.636 ----- 1.844 0.870 -1.869 RESID 22 (F): -5.364 -0.095 ----- ----- -0.375 -0.022 RESID 23 (Q): -2.009 0.087 ----- 0.578 0.121 0.468 RESID 24 (Q): -2.887 -0.251 ----- 1.043 -0.701 -0.909 RESID 25 (P): ----- 0.186 ----- 0.901 0.245 ----- RESID 26 (Q): -5.169 ----- ----- 0.268 1.130 1.130 RESID 27 (R): -1.277 0.218 ----- 1.149 3.051 0.332 RESID 28 (A): -5.234 -0.276 ----- ----- -0.559 -0.814 RESID 29 (G): 2.507 ----- ----- 2.624 ----- 0.239 RESID 30 (T): -2.229 0.628 ----- ----- ----- 0.660 RESID 31 (P): ----- 0.030 ----- 0.437 -1.007 ----- RESID 32 (Q): -3.335 -0.143 ----- 2.429 -0.079 -0.774 RESID 33 (I): -2.209 ----- ----- -0.358 3.113 -0.812 RESID 34 (T): -3.257 0.098 ----- -0.071 2.315 -0.150 RESID 35 (I): -5.587 0.806 ----- 0.081 2.439 -0.080 RESID 36 (L): 4.377 -0.088 ----- 0.232 -0.821 0.399 RESID 37 (G): -1.130 ----- ----- -0.543 ----- 1.039 RESID 38 (R): 1.727 -0.256 ----- 1.476 1.162 -0.140 RESID 39 (L): 7.785 ----- ----- ----- 0.742 0.501 RESID 40 (N): -1.442 ----- ----- -0.818 -0.683 0.340 RESID 41 (S): -7.692 -0.178 ----- ----- 0.505 0.123 RESID 42 (L): -4.854 -0.347 ----- -0.564 0.421 0.166 RESID 43 (G): -3.199 ----- ----- 0.056 ----- 0.407 RESID 44 (H): -5.496 0.227 ----- ----- ----- -0.693 RESID 45 (P): ----- 0.255 ----- 0.330 0.878 ----- RESID 46 (R): -7.884 0.440 ----- 2.526 4.889 0.057 RESID 47 (I): -4.165 1.482 ----- -1.277 3.171 0.708 RESID 48 (G): -0.883 ----- ----- -0.014 ----- 0.704 RESID 49 (L): -2.231 0.834 ----- -0.459 3.417 1.022 RESID 50 (T): -4.375 0.064 ----- ----- ----- 0.280 RESID 51 (V): ----- -0.110 ----- 1.040 1.570 ----- RESID 52 (A): 0.348 ----- ----- ----- -0.457 0.870 RESID 53 (K): 1.544 -0.285 ----- 1.454 0.101 0.130 RESID 54 (K): -1.999 -0.220 ----- 0.173 -0.509 0.183 RESID 55 (N): -0.896 -0.014 ----- 0.409 -1.758 -0.375 RESID 56 (V): -1.145 -0.086 ----- 0.267 0.041 -0.557 RESID 57 (R): -2.895 0.094 ----- 0.852 0.673 -0.294 RESID 58 (R): 3.691 0.625 ----- ----- ----- 0.050 RESID 60 (H): 0.173 -0.253 ----- 1.626 -0.215 -1.035 RESID 61 (E): -1.826 0.427 ----- -2.132 1.062 -2.249 RESID 62 (R): 2.110 -0.393 ----- 2.973 0.236 -0.611 RESID 63 (N): -1.712 -0.102 ----- 0.367 -0.703 0.427 RESID 64 (R): 2.768 -0.103 ----- 1.099 0.611 0.147 RESID 65 (I): -0.981 -0.304 ----- 0.829 0.536 0.080 RESID 66 (K): 7.241 -0.663 ----- 3.289 0.395 0.265 RESID 67 (R): 0.372 -0.432 ----- 1.965 -1.381 0.712 RESID 68 (L): -2.703 -0.073 ----- -0.434 0.095 0.151 RESID 69 (T): 5.787 ----- ----- 2.150 ----- 0.398 RESID 70 (R): 0.414 ----- ----- 1.719 0.049 0.043 RESID 71 (E): 0.505 0.193 ----- -0.058 -0.279 0.412 RESID 72 (S): -0.362 0.061 ----- -0.319 0.139 0.305 RESID 73 (F): 2.009 -1.574 ----- ----- 0.381 -0.550 RESID 74 (R): 1.802 -0.567 ----- 2.910 -1.105 0.866 RESID 75 (L): -1.180 -0.184 ----- 1.960 0.955 -0.180 RESID 76 (R): -5.339 -0.067 ----- -1.073 2.633 -1.220 RESID 77 (Q): -1.839 ----- ----- 3.441 -0.034 -1.643 RESID 78 (H): -2.795 -0.369 ----- 2.143 -0.980 0.456 RESID 79 (E): -2.006 0.154 ----- -2.003 0.585 -0.189 RESID 80 (L): 7.168 -0.516 ----- ----- ----- -0.713 RESID 81 (P): ----- 0.020 ----- -0.744 0.112 ----- RESID 82 (A): 0.712 -0.593 ----- ----- -1.309 -0.096 RESID 83 (M): 5.826 -0.156 ----- -0.768 0.126 0.039 RESID 84 (D): 1.263 -0.079 ----- 0.417 -0.900 -0.064 RESID 85 (F): -1.379 0.995 ----- ----- -0.514 0.567 RESID 86 (V): 2.195 -0.063 ----- -0.058 2.407 0.183 RESID 87 (V): -0.269 0.132 ----- -0.140 0.350 0.135 RESID 88 (V): -1.017 0.192 ----- -0.160 1.132 0.351 RESID 89 (A): -3.942 0.141 ----- ----- 0.886 -0.686 RESID 90 (K): -0.609 -0.218 ----- 1.464 -1.714 -0.288 RESID 91 (K): -1.106 -0.045 ----- 1.647 0.644 -0.552 RESID 92 (G): -0.751 ----- ----- -0.133 ----- 0.320 RESID 93 (V): 0.157 -0.233 ----- 0.265 -1.268 0.665 RESID 94 (A): 0.246 -0.237 ----- ----- -0.412 -0.062 RESID 95 (D): -4.766 -0.280 ----- 0.331 -0.430 -0.320 RESID 96 (L): -2.598 -0.179 ----- 0.931 -2.459 -0.368 RESID 97 (D): 2.440 -0.058 ----- -1.167 -1.825 0.066 RESID 98 (N): -6.348 -0.344 ----- 1.601 -1.889 -0.203 RESID 99 (R): 1.543 -0.223 ----- 1.462 -1.096 0.090 RESID 100 (A): 0.512 -0.082 ----- 0.870 0.964 0.782 RESID 101 (L): 4.870 -0.056 ----- 0.869 0.533 1.502 RESID 102 (S): 0.427 -0.119 ----- ----- -0.050 0.399 RESID 103 (E): 0.682 -0.119 ----- 1.136 0.168 0.911 RESID 104 (A): 0.288 -0.055 ----- 0.518 -0.759 0.263 RESID 105 (L): -1.789 -0.454 ----- 0.607 -0.207 0.465 RESID 106 (E): 0.530 0.084 ----- 1.419 -0.268 0.445 RESID 107 (K): -2.497 -0.232 ----- 1.990 0.432 0.134 RESID 108 (L): 1.814 -0.262 ----- 2.821 1.298 0.077 RESID 109 (W): -0.590 ----- ----- -0.653 -0.524 1.330 RESID 110 (R): -3.186 -0.108 ----- -0.241 -0.843 -0.560 RESID 111 (R): 3.174 0.003 ----- 0.959 -0.648 0.255 RESID 112 (H): -0.198 -0.066 ----- 2.791 1.384 0.348 RESID 113 (C): -1.941 0.294 ----- 2.544 -0.724 -0.341 RESID 114 (R): 2.493 -0.147 ----- 2.986 0.548 0.216 RESID 115 (L): 0.273 -0.118 ----- 1.352 -0.203 1.049 RESID 116 (A): -0.603 0.261 ----- ----- -0.071 0.574 RESID 117 (R): -2.939 0.164 ----- 1.839 2.843 0.078 RESID 118 (G): -3.919 ----- ----- 0.664 ----- -0.073 DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 106 Average Difference: 0.717 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 108 Average Difference: 0.002 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 92 Average Difference: -0.693 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 100 Average Difference: -0.254 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 106 Average Difference: -0.049 +/- 0.642 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 56.494 -0.303 RESID 3 (K): CB 32.966 32.966 33.269 -0.303 RESID 4 (L): N 125.667 125.667 121.263 4.404 RESID 4 (L): HA 4.387 4.387 4.489 -0.102 RESID 4 (L): CA 54.667 54.667 55.124 -0.457 RESID 4 (L): CB 42.618 42.618 43.499 -0.881 RESID 4 (L): H 8.498 8.498 8.385 0.113 RESID 5 (A): N 126.419 126.419 120.277 6.142 RESID 5 (A): HA 4.371 4.371 4.585 -0.214 RESID 5 (A): CB 19.337 19.337 20.529 -1.192 RESID 5 (A): H 8.435 8.435 7.929 0.506 RESID 6 (F): N 124.718 124.718 119.381 5.337 RESID 6 (F): H 8.714 8.714 8.524 0.190 RESID 7 (P): HA 4.236 4.236 4.669 -0.433 RESID 7 (P): CA 63.736 63.736 62.090 1.646 RESID 7 (P): CB 32.402 32.402 32.647 -0.245 RESID 8 (R): N 124.351 124.351 118.817 5.534 RESID 8 (R): HA 3.784 3.784 4.416 -0.632 RESID 8 (R): CA 59.972 59.972 56.634 3.338 RESID 8 (R): CB 30.256 30.256 29.384 0.872 RESID 8 (R): H 8.650 8.650 8.601 0.049 RESID 9 (E): N 117.015 117.015 125.058 -8.043 RESID 9 (E): HA 4.241 4.241 4.294 -0.053 RESID 9 (E): CA 58.536 58.536 56.739 1.797 RESID 9 (E): CB 28.286 28.286 30.297 -2.011 RESID 9 (E): H 9.522 9.522 8.450 1.072 RESID 10 (L): N 116.269 116.269 122.050 -5.781 RESID 10 (L): HA 4.682 4.682 4.194 0.488 RESID 10 (L): CA 54.324 54.324 56.797 -2.473 RESID 10 (L): CB 42.305 42.305 42.789 -0.485 RESID 10 (L): H 7.285 7.285 8.388 -1.103 RESID 11 (R): N 116.982 116.982 114.651 2.331 RESID 11 (R): HA 5.045 5.045 4.412 0.633 RESID 11 (R): CA 55.671 55.671 55.398 0.273 RESID 11 (R): CB 32.827 32.827 31.933 0.894 RESID 11 (R): H 7.618 7.618 7.958 -0.340 RESID 12 (L): N 119.127 119.127 124.354 -5.227 RESID 12 (L): HA 4.329 4.329 4.608 -0.279 RESID 12 (L): CA 54.115 54.115 54.190 -0.075 RESID 12 (L): CB 41.683 41.683 42.059 -0.376 RESID 12 (L): H 7.289 7.289 8.506 -1.217 RESID 13 (L): N 123.181 123.181 128.352 -5.171 RESID 13 (L): HA 4.747 4.747 4.436 0.311 RESID 13 (L): CA 56.190 56.190 55.029 1.161 RESID 13 (L): CB 46.234 46.234 42.422 3.812 RESID 13 (L): H 8.816 8.816 8.187 0.629 RESID 14 (T): N 111.810 111.810 115.523 -3.713 RESID 14 (T): HA 5.104 5.104 4.476 0.628 RESID 14 (T): H 8.321 8.321 8.058 0.263 RESID 16 (S): HA 4.282 4.282 4.653 -0.371 RESID 16 (S): CB 62.228 62.228 64.790 -2.562 RESID 17 (Q): N 122.336 122.336 124.393 -2.057 RESID 17 (Q): HA 4.078 4.078 4.287 -0.208 RESID 17 (Q): CA 58.122 58.122 58.506 -0.384 RESID 17 (Q): CB 29.103 29.103 28.730 0.374 RESID 17 (Q): H 7.967 7.967 9.044 -1.077 RESID 18 (F): N 119.658 119.658 116.781 2.877 RESID 18 (F): CA 61.640 61.640 60.776 0.864 RESID 18 (F): CB 38.490 38.490 38.593 -0.102 RESID 18 (F): H 7.733 7.733 7.812 -0.079 RESID 19 (T): N 116.141 116.141 114.546 1.595 RESID 19 (T): HA 3.911 3.911 4.344 -0.433 RESID 19 (T): CA 67.058 67.058 65.209 1.849 RESID 19 (T): CB 68.790 68.790 69.231 -0.441 RESID 19 (T): H 8.622 8.622 7.672 0.950 RESID 20 (F): N 119.904 119.904 123.094 -3.190 RESID 20 (F): HA 4.149 4.149 4.349 -0.200 RESID 20 (F): CB 39.260 39.260 39.582 -0.322 RESID 20 (F): H 7.728 7.728 8.606 -0.878 RESID 21 (V): N 117.896 117.896 118.725 -0.829 RESID 21 (V): HA 3.082 3.082 3.740 -0.658 RESID 21 (V): CA 66.336 66.336 64.531 1.805 RESID 21 (V): CB 31.589 31.589 31.549 0.040 RESID 21 (V): H 6.861 6.861 8.074 -1.213 RESID 22 (F): N 114.352 114.352 117.190 -2.838 RESID 22 (F): HA 4.011 4.011 4.302 -0.291 RESID 22 (F): CB 38.585 38.585 39.403 -0.818 RESID 22 (F): H 7.653 7.653 7.780 -0.127 RESID 23 (Q): N 116.245 116.245 117.473 -1.228 RESID 23 (Q): HA 4.033 4.033 3.626 0.407 RESID 23 (Q): CA 58.415 58.415 57.689 0.726 RESID 23 (Q): CB 28.950 28.950 28.765 0.185 RESID 23 (Q): H 7.928 7.928 7.317 0.611 RESID 24 (Q): N 114.087 114.087 116.227 -2.140 RESID 24 (Q): HA 4.425 4.425 4.717 -0.292 RESID 24 (Q): CA 54.691 54.691 53.486 1.205 RESID 24 (Q): CB 29.457 29.457 30.892 -1.435 RESID 24 (Q): H 6.731 6.731 8.046 -1.315 RESID 25 (P): HA 5.028 5.028 4.740 0.288 RESID 25 (P): CA 63.179 63.179 61.718 1.461 RESID 25 (P): CB 32.577 32.577 33.358 -0.782 RESID 26 (Q): N 120.107 120.107 121.574 -1.467 RESID 26 (Q): CA 55.279 55.279 54.192 1.087 RESID 26 (Q): CB 30.556 30.556 28.077 2.479 RESID 26 (Q): H 9.622 9.622 8.667 0.955 RESID 27 (R): N 125.712 125.712 127.976 -2.264 RESID 27 (R): HA 5.220 5.220 4.723 0.497 RESID 27 (R): CA 56.125 56.125 55.434 0.691 RESID 27 (R): CB 34.641 34.641 30.441 4.200 RESID 27 (R): H 9.068 9.068 8.316 0.752 RESID 28 (A): N 123.402 123.402 130.311 -6.909 RESID 28 (A): HA 4.514 4.514 4.747 -0.233 RESID 28 (A): CB 21.919 21.919 21.883 0.036 RESID 28 (A): H 8.102 8.102 8.787 -0.685 RESID 29 (G): N 109.532 109.532 109.485 0.047 RESID 29 (G): CA 46.884 46.884 45.310 1.574 RESID 29 (G): H 8.572 8.572 8.046 0.526 RESID 30 (T): N 113.168 113.168 110.831 2.337 RESID 30 (T): HA 4.953 4.953 5.027 -0.074 RESID 30 (T): H 9.199 9.199 8.596 0.603 RESID 31 (P): HA 4.297 4.297 4.370 -0.073 RESID 31 (P): CA 65.511 65.511 64.694 0.817 RESID 31 (P): CB 30.983 30.983 31.950 -0.967 RESID 32 (Q): N 110.281 110.281 114.402 -4.121 RESID 32 (Q): HA 4.195 4.195 4.267 -0.072 RESID 32 (Q): CA 58.478 58.478 57.615 0.863 RESID 32 (Q): CB 28.996 28.996 29.875 -0.879 RESID 32 (Q): H 7.403 7.403 7.640 -0.237 RESID 33 (I): N 118.254 118.254 117.392 0.862 RESID 33 (I): CA 60.240 60.240 60.294 -0.054 RESID 33 (I): CB 42.791 42.791 41.202 1.589 RESID 33 (I): H 7.353 7.353 7.469 -0.116 RESID 34 (T): N 122.650 122.650 125.407 -2.757 RESID 34 (T): HA 4.946 4.946 4.753 0.193 RESID 34 (T): CA 61.792 61.792 61.753 0.039 RESID 34 (T): CB 71.752 71.752 70.234 1.518 RESID 34 (T): H 8.787 8.787 8.834 -0.047 RESID 35 (I): N 123.778 123.778 128.351 -4.573 RESID 35 (I): HA 5.161 5.161 4.430 0.731 RESID 35 (I): CA 61.713 61.713 60.893 0.820 RESID 35 (I): CB 40.043 40.043 39.078 0.965 RESID 35 (I): H 9.109 9.109 8.898 0.211 RESID 36 (L): N 132.558 132.558 129.161 3.397 RESID 36 (L): HA 5.634 5.634 4.789 0.845 RESID 36 (L): CA 53.244 53.244 53.779 -0.535 RESID 36 (L): CB 44.498 44.498 42.248 2.250 RESID 36 (L): H 9.500 9.500 9.104 0.396 RESID 37 (G): N 106.940 106.940 111.958 -5.018 RESID 37 (G): CA 45.258 45.258 44.543 0.715 RESID 37 (G): H 9.058 9.058 8.847 0.211 RESID 38 (R): N 121.378 121.378 127.777 -6.399 RESID 38 (R): HA 4.652 4.652 4.637 0.015 RESID 38 (R): CA 56.285 56.285 53.672 2.613 RESID 38 (R): CB 35.176 35.176 32.380 2.796 RESID 38 (R): H 8.384 8.384 8.879 -0.495 RESID 39 (L): N 129.596 129.596 126.365 3.231 RESID 39 (L): CB 42.472 42.472 38.806 3.666 RESID 39 (L): H 9.030 9.030 8.643 0.387 RESID 40 (N): N 119.921 119.921 123.005 -3.084 RESID 40 (N): CA 51.546 51.546 52.395 -0.848 RESID 40 (N): CB 41.088 41.088 41.296 -0.208 RESID 40 (N): H 8.186 8.186 7.925 0.261 RESID 41 (S): N 112.600 112.600 121.683 -9.083 RESID 41 (S): HA 4.484 4.484 4.457 0.027 RESID 41 (S): CB 62.949 62.949 62.855 0.095 RESID 41 (S): H 8.646 8.646 8.816 -0.170 RESID 42 (L): N 120.612 120.612 128.674 -8.062 RESID 42 (L): HA 4.334 4.334 4.574 -0.240 RESID 42 (L): CA 54.828 54.828 53.821 1.007 RESID 42 (L): CB 43.713 43.713 42.668 1.045 RESID 42 (L): H 8.538 8.538 8.020 0.518 RESID 43 (G): N 105.922 105.922 106.705 -0.783 RESID 43 (G): CA 45.271 45.271 45.114 0.157 RESID 43 (G): H 8.317 8.317 8.340 -0.023 RESID 44 (H): N 114.144 114.144 118.620 -4.476 RESID 44 (H): HA 5.065 5.065 4.954 0.111 RESID 44 (H): H 7.145 7.145 7.680 -0.535 RESID 45 (P): HA 5.403 5.403 4.764 0.639 RESID 45 (P): CA 62.561 62.561 63.457 -0.896 RESID 45 (P): CB 33.097 33.097 31.832 1.264 RESID 46 (R): N 116.294 116.294 126.908 -10.614 RESID 46 (R): HA 5.156 5.156 4.671 0.485 RESID 46 (R): CA 56.154 56.154 55.155 0.999 RESID 46 (R): CB 37.970 37.970 32.783 5.187 RESID 46 (R): H 8.919 8.919 8.771 0.148 RESID 47 (I): N 117.069 117.069 126.254 -9.185 RESID 47 (I): HA 5.684 5.684 4.855 0.829 RESID 47 (I): CA 58.820 58.820 59.178 -0.358 RESID 47 (I): CB 41.712 41.712 40.772 0.940 RESID 47 (I): H 9.106 9.106 8.622 0.484 RESID 48 (G): N 116.903 116.903 117.444 -0.541 RESID 48 (G): CA 44.529 44.529 44.066 0.462 RESID 48 (G): H 9.276 9.276 8.755 0.521 RESID 49 (L): N 123.729 123.729 126.414 -2.685 RESID 49 (L): HA 5.441 5.441 5.303 0.138 RESID 49 (L): CA 54.362 54.362 54.022 0.340 RESID 49 (L): CB 45.545 45.545 44.112 1.433 RESID 49 (L): H 8.957 8.957 8.604 0.353 RESID 50 (T): N 120.870 120.870 125.944 -5.074 RESID 50 (T): HA 4.616 4.616 4.702 -0.086 RESID 50 (T): H 9.419 9.419 9.205 0.214 RESID 51 (V): HA 4.356 4.356 4.381 -0.025 RESID 51 (V): CA 60.110 60.110 60.952 -0.842 RESID 51 (V): CB 32.291 32.291 35.014 -2.723 RESID 52 (A): N 129.415 129.415 129.706 -0.291 RESID 52 (A): CB 19.312 19.312 20.232 -0.920 RESID 52 (A): H 9.046 9.046 8.220 0.826 RESID 53 (K): N 125.023 125.023 119.191 5.832 RESID 53 (K): HA 4.089 4.089 4.284 -0.195 RESID 53 (K): CA 58.735 58.735 58.141 0.594 RESID 53 (K): CB 32.096 32.096 32.638 -0.542 RESID 53 (K): H 8.811 8.811 8.696 0.115 RESID 54 (K): N 114.126 114.126 115.863 -1.737 RESID 54 (K): HA 4.041 4.041 4.201 -0.160 RESID 54 (K): CA 57.953 57.953 57.688 0.265 RESID 54 (K): CB 31.930 31.930 31.976 -0.046 RESID 54 (K): H 8.073 8.073 8.347 -0.274 RESID 55 (N): N 115.234 115.234 117.213 -1.979 RESID 55 (N): HA 4.858 4.858 4.695 0.163 RESID 55 (N): CA 53.777 53.777 54.783 -1.006 RESID 55 (N): CB 39.529 39.529 39.789 -0.260 RESID 55 (N): H 7.434 7.434 7.730 -0.296 RESID 56 (V): N 121.000 121.000 120.540 0.460 RESID 56 (V): HA 4.173 4.173 4.272 -0.099 RESID 56 (V): CA 61.761 61.761 61.384 0.377 RESID 56 (V): CB 33.033 33.033 31.573 1.460 RESID 56 (V): H 7.764 7.764 7.697 0.067 RESID 57 (R): N 125.781 125.781 124.809 0.972 RESID 57 (R): HA 4.200 4.200 4.367 -0.167 RESID 57 (R): CA 58.646 58.646 57.498 1.148 RESID 57 (R): CB 31.004 31.004 30.212 0.792 RESID 57 (R): H 8.441 8.441 8.540 -0.099 RESID 58 (R): N 118.159 118.159 115.279 2.880 RESID 58 (R): HA 4.594 4.594 4.745 -0.151 RESID 58 (R): H 8.250 8.250 7.422 0.828 RESID 60 (H): N 116.957 116.957 118.124 -1.167 RESID 60 (H): HA 4.435 4.435 4.354 0.081 RESID 60 (H): CA 59.605 59.605 59.964 -0.359 RESID 60 (H): CB 29.947 29.947 29.566 0.381 RESID 60 (H): H 7.600 7.600 8.502 -0.902 RESID 61 (E): N 119.542 119.542 118.934 0.608 RESID 61 (E): HA 4.429 4.429 4.110 0.319 RESID 61 (E): CA 57.628 57.628 59.874 -2.247 RESID 61 (E): CB 29.805 29.805 28.578 1.227 RESID 61 (E): H 6.702 6.702 8.714 -2.012 RESID 62 (R): N 120.227 120.227 118.698 1.529 RESID 62 (R): HA 3.733 3.733 4.110 -0.377 RESID 62 (R): CA 61.531 61.531 59.041 2.490 RESID 62 (R): CB 29.612 29.612 29.914 -0.302 RESID 62 (R): H 7.951 7.951 8.117 -0.166 RESID 63 (N): N 116.757 116.757 117.361 -0.604 RESID 63 (N): HA 4.434 4.434 4.510 -0.076 RESID 63 (N): CA 56.208 56.208 56.027 0.181 RESID 63 (N): CB 37.825 37.825 38.011 -0.186 RESID 63 (N): H 8.365 8.365 7.993 0.372 RESID 64 (R): N 123.093 123.093 118.414 4.679 RESID 64 (R): HA 4.056 4.056 4.157 -0.101 RESID 64 (R): CA 60.138 60.138 58.816 1.322 RESID 64 (R): CB 30.832 30.832 30.053 0.779 RESID 64 (R): H 7.770 7.770 7.425 0.345 RESID 65 (I): N 117.911 117.911 119.738 -1.827 RESID 65 (I): HA 3.525 3.525 3.820 -0.295 RESID 65 (I): CA 64.715 64.715 63.955 0.760 RESID 65 (I): CB 37.645 37.645 36.946 0.699 RESID 65 (I): H 8.121 8.121 7.314 0.807 RESID 66 (K): N 122.635 122.635 118.364 4.271 RESID 66 (K): HA 3.771 3.771 4.354 -0.583 RESID 66 (K): CA 60.935 60.935 58.508 2.428 RESID 66 (K): CB 32.424 32.424 32.276 0.148 RESID 66 (K): H 8.337 8.337 7.575 0.762 RESID 67 (R): N 119.137 119.137 120.585 -1.448 RESID 67 (R): HA 4.008 4.008 4.254 -0.246 RESID 67 (R): CA 59.989 59.989 58.501 1.488 RESID 67 (R): CB 30.035 30.035 29.648 0.387 RESID 67 (R): H 8.257 8.257 7.513 0.744 RESID 68 (L): N 119.084 119.084 120.670 -1.586 RESID 68 (L): HA 4.108 4.108 4.252 -0.144 RESID 68 (L): CA 58.022 58.022 58.286 -0.264 RESID 68 (L): CB 41.602 41.602 41.425 0.177 RESID 68 (L): H 8.427 8.427 8.433 -0.006 RESID 69 (T): N 118.019 118.019 113.117 4.902 RESID 69 (T): CA 67.701 67.701 65.452 2.249 RESID 69 (T): H 8.433 8.433 7.668 0.765 RESID 70 (R): N 122.713 122.713 122.314 0.399 RESID 70 (R): CA 61.410 61.410 59.879 1.531 RESID 70 (R): CB 30.050 30.050 30.406 -0.356 RESID 70 (R): H 8.346 8.346 8.199 0.147 RESID 71 (E): N 118.890 118.890 119.010 -0.120 RESID 71 (E): HA 4.266 4.266 4.264 0.002 RESID 71 (E): CA 59.481 59.481 58.903 0.578 RESID 71 (E): CB 29.316 29.316 29.377 -0.061 RESID 71 (E): H 8.334 8.334 7.932 0.402 RESID 72 (S): N 114.922 114.922 114.540 0.382 RESID 72 (S): HA 4.243 4.243 4.749 -0.506 RESID 72 (S): CA 61.292 61.292 60.580 0.712 RESID 72 (S): CB 63.065 63.065 64.123 -1.058 RESID 72 (S): H 8.205 8.205 7.531 0.674 RESID 73 (F): N 122.665 122.665 124.356 -1.691 RESID 73 (F): HA 3.109 3.109 4.304 -1.195 RESID 73 (F): CB 39.535 39.535 39.122 0.413 RESID 73 (F): H 7.788 7.788 8.711 -0.923 RESID 74 (R): N 119.417 119.417 118.199 1.218 RESID 74 (R): HA 3.897 3.897 4.367 -0.470 RESID 74 (R): CA 59.201 59.201 57.552 1.649 RESID 74 (R): CB 29.981 29.981 29.604 0.378 RESID 74 (R): H 8.580 8.580 7.909 0.671 RESID 75 (L): N 117.144 117.144 118.426 -1.282 RESID 75 (L): HA 4.096 4.096 4.546 -0.450 RESID 75 (L): CA 57.217 57.217 55.067 2.150 RESID 75 (L): CB 42.788 42.788 43.765 -0.977 RESID 75 (L): H 7.903 7.903 7.453 0.450 RESID 76 (R): N 113.888 113.888 119.125 -5.237 RESID 76 (R): HA 4.423 4.423 4.519 -0.096 RESID 76 (R): CA 54.487 54.487 53.978 0.509 RESID 76 (R): CB 31.867 31.867 30.037 1.830 RESID 76 (R): H 6.736 6.736 7.348 -0.612 RESID 77 (Q): N 120.009 120.009 116.468 3.541 RESID 77 (Q): CA 60.256 60.256 57.008 3.248 RESID 77 (Q): CB 28.588 28.588 27.655 0.933 RESID 77 (Q): H 7.273 7.273 8.178 -0.905 RESID 78 (H): N 114.954 114.954 118.329 -3.375 RESID 78 (H): HA 4.445 4.445 4.551 -0.106 RESID 78 (H): CA 57.800 57.800 58.174 -0.374 RESID 78 (H): CB 29.402 29.402 30.403 -1.001 RESID 78 (H): H 8.389 8.389 8.185 0.204 RESID 79 (E): N 118.231 118.231 117.839 0.392 RESID 79 (E): HA 4.407 4.407 4.258 0.149 RESID 79 (E): CA 55.392 55.392 56.542 -1.150 RESID 79 (E): CB 31.296 31.296 29.529 1.767 RESID 79 (E): H 7.717 7.717 8.214 -0.497 RESID 80 (L): N 119.751 119.751 119.786 -0.035 RESID 80 (L): HA 4.554 4.554 4.787 -0.233 RESID 80 (L): H 6.859 6.859 7.445 -0.586 RESID 81 (P): HA 4.571 4.571 4.542 0.029 RESID 81 (P): CA 61.725 61.725 62.325 -0.601 RESID 81 (P): CB 32.332 32.332 32.775 -0.443 RESID 82 (A): N 122.525 122.525 122.929 -0.404 RESID 82 (A): HA 3.758 3.758 4.509 -0.751 RESID 82 (A): CB 15.908 15.908 18.471 -2.563 RESID 82 (A): H 8.425 8.425 8.435 -0.010 RESID 83 (M): N 122.963 122.963 121.822 1.141 RESID 83 (M): HA 4.387 4.387 5.267 -0.880 RESID 83 (M): CA 54.002 54.002 53.911 0.091 RESID 83 (M): CB 35.655 35.655 37.181 -1.526 RESID 83 (M): H 7.851 7.851 7.876 -0.025 RESID 84 (D): N 121.733 121.733 120.339 1.394 RESID 84 (D): HA 4.752 4.752 4.787 -0.035 RESID 84 (D): CA 53.638 53.638 53.286 0.352 RESID 84 (D): CB 41.990 41.990 42.845 -0.855 RESID 84 (D): H 8.393 8.393 7.935 0.458 RESID 85 (F): N 121.368 121.368 124.197 -2.829 RESID 85 (F): HA 5.956 5.956 5.132 0.824 RESID 85 (F): CB 42.080 42.080 40.747 1.333 RESID 85 (F): H 8.849 8.849 8.879 -0.030 RESID 86 (V): N 120.431 120.431 125.059 -4.628 RESID 86 (V): HA 4.616 4.616 4.736 -0.120 RESID 86 (V): CA 60.874 60.874 60.218 0.656 RESID 86 (V): CB 34.882 34.882 33.368 1.514 RESID 86 (V): H 9.407 9.407 8.898 0.509 RESID 87 (V): N 127.860 127.860 130.636 -2.776 RESID 87 (V): HA 4.617 4.617 4.385 0.232 RESID 87 (V): CA 61.420 61.420 61.809 -0.389 RESID 87 (V): CB 32.122 32.122 32.742 -0.620 RESID 87 (V): H 8.843 8.843 9.243 -0.400 RESID 88 (V): N 128.150 128.150 128.800 -0.650 RESID 88 (V): HA 4.655 4.655 4.757 -0.102 RESID 88 (V): CA 61.265 61.265 60.254 1.012 RESID 88 (V): CB 33.439 33.439 32.999 0.440 RESID 88 (V): H 9.538 9.538 9.159 0.379 RESID 89 (A): N 128.337 128.337 131.991 -3.654 RESID 89 (A): HA 4.604 4.604 4.335 0.269 RESID 89 (A): CB 20.871 20.871 19.445 1.426 RESID 89 (A): H 8.170 8.170 8.665 -0.495 RESID 90 (K): N 123.110 123.110 123.520 -0.410 RESID 90 (K): HA 4.477 4.477 4.532 -0.055 RESID 90 (K): CA 55.110 55.110 54.197 0.913 RESID 90 (K): CB 33.455 33.455 33.827 -0.372 RESID 90 (K): H 8.231 8.231 8.555 -0.324 RESID 91 (K): N 119.291 119.291 120.010 -0.719 RESID 91 (K): HA 4.048 4.048 4.535 -0.487 RESID 91 (K): CA 59.171 59.171 56.929 2.242 RESID 91 (K): CB 32.219 32.219 32.864 -0.645 RESID 91 (K): H 8.162 8.162 8.591 -0.429 RESID 92 (G): N 112.991 112.991 115.286 -2.295 RESID 92 (G): CA 45.136 45.136 45.667 -0.531 RESID 92 (G): H 8.783 8.783 8.616 0.167 RESID 93 (V): N 122.937 122.937 122.591 0.346 RESID 93 (V): HA 3.730 3.730 3.860 -0.130 RESID 93 (V): CA 64.911 64.911 65.137 -0.226 RESID 93 (V): CB 29.998 29.998 31.168 -1.170 RESID 93 (V): H 8.363 8.363 7.373 0.990 RESID 94 (A): N 119.882 119.882 118.812 1.070 RESID 94 (A): HA 4.096 4.096 4.134 -0.038 RESID 94 (A): CB 18.669 18.669 18.468 0.201 RESID 94 (A): H 7.960 7.960 8.258 -0.298 RESID 95 (D): N 114.705 114.705 118.041 -3.336 RESID 95 (D): HA 4.492 4.492 4.823 -0.331 RESID 95 (D): CA 54.861 54.861 53.273 1.588 RESID 95 (D): CB 40.883 40.883 41.622 -0.739 RESID 95 (D): H 7.360 7.360 7.673 -0.313 RESID 96 (L): N 120.424 120.424 118.717 1.707 RESID 96 (L): HA 4.458 4.458 4.324 0.134 RESID 96 (L): CA 54.357 54.357 55.016 -0.659 RESID 96 (L): CB 42.433 42.433 42.227 0.206 RESID 96 (L): H 7.389 7.389 7.386 0.003 RESID 97 (D): N 123.018 123.018 120.632 2.386 RESID 97 (D): HA 4.530 4.530 4.568 -0.038 RESID 97 (D): CA 52.835 52.835 53.857 -1.022 RESID 97 (D): CB 40.502 40.502 43.237 -2.736 RESID 97 (D): H 8.473 8.473 8.280 0.193 RESID 98 (N): N 117.692 117.692 120.707 -3.015 RESID 98 (N): HA 4.136 4.136 4.479 -0.343 RESID 98 (N): CA 56.865 56.865 55.293 1.572 RESID 98 (N): CB 36.940 36.940 38.817 -1.877 RESID 98 (N): H 8.651 8.651 8.819 -0.168 RESID 99 (R): N 120.819 120.819 118.598 2.221 RESID 99 (R): HA 4.053 4.053 4.328 -0.275 RESID 99 (R): CA 59.498 59.498 58.319 1.179 RESID 99 (R): CB 29.317 29.317 30.886 -1.569 RESID 99 (R): H 8.191 8.191 8.824 -0.633 RESID 100 (A): N 122.928 122.928 122.522 0.406 RESID 100 (A): HA 4.151 4.151 4.112 0.039 RESID 100 (A): CA 55.049 55.049 54.761 0.288 RESID 100 (A): CB 18.997 18.997 17.988 1.009 RESID 100 (A): H 8.524 8.524 7.912 0.612 RESID 101 (L): N 120.795 120.795 116.604 4.191 RESID 101 (L): HA 4.098 4.098 4.072 0.026 RESID 101 (L): CA 58.235 58.235 57.651 0.584 RESID 101 (L): CB 41.509 41.509 41.267 0.242 RESID 101 (L): H 8.961 8.961 7.743 1.218 RESID 102 (S): N 115.314 115.314 115.016 0.298 RESID 102 (S): HA 4.123 4.123 4.315 -0.192 RESID 102 (S): CB 62.761 62.761 63.736 -0.975 RESID 102 (S): H 8.459 8.459 7.962 0.497 RESID 103 (E): N 122.468 122.468 121.827 0.641 RESID 103 (E): HA 4.130 4.130 4.091 0.039 RESID 103 (E): CA 59.468 59.468 59.014 0.453 RESID 103 (E): CB 29.528 29.528 29.524 0.004 RESID 103 (E): H 8.492 8.492 7.831 0.661 RESID 104 (A): N 123.159 123.159 121.045 2.114 RESID 104 (A): HA 4.090 4.090 4.238 -0.148 RESID 104 (A): CA 55.242 55.242 54.333 0.909 RESID 104 (A): CB 17.827 17.827 18.353 -0.526 RESID 104 (A): H 8.074 8.074 8.307 -0.233 RESID 105 (L): N 116.602 116.602 120.646 -4.044 RESID 105 (L): HA 3.552 3.552 3.679 -0.127 RESID 105 (L): CA 58.404 58.404 57.594 0.810 RESID 105 (L): CB 41.619 41.619 41.548 0.071 RESID 105 (L): H 8.318 8.318 7.847 0.471 RESID 106 (E): N 117.564 117.564 117.613 -0.049 RESID 106 (E): HA 4.232 4.232 4.190 0.042 RESID 106 (E): CA 60.416 60.416 59.270 1.146 RESID 106 (E): CB 28.925 28.925 28.969 -0.044 RESID 106 (E): H 8.009 8.009 7.894 0.115 RESID 107 (K): N 117.286 117.286 119.897 -2.611 RESID 107 (K): HA 3.974 3.974 4.123 -0.149 RESID 107 (K): CA 59.907 59.907 58.226 1.681 RESID 107 (K): CB 32.381 32.381 31.792 0.589 RESID 107 (K): H 7.787 7.787 7.405 0.382 RESID 108 (L): N 120.504 120.504 120.187 0.317 RESID 108 (L): HA 3.979 3.979 3.897 0.082 RESID 108 (L): CA 57.817 57.817 57.668 0.149 RESID 108 (L): CB 42.300 42.300 41.364 0.936 RESID 108 (L): H 7.875 7.875 7.737 0.138 RESID 109 (W): N 120.547 120.547 118.121 2.426 RESID 109 (W): CA 59.887 59.887 60.557 -0.670 RESID 109 (W): CB 30.763 30.763 28.407 2.356 RESID 109 (W): H 9.048 9.048 7.502 1.546 RESID 110 (R): N 117.678 117.678 119.150 -1.472 RESID 110 (R): HA 4.074 4.074 3.948 0.126 RESID 110 (R): CA 60.243 60.243 59.933 0.310 RESID 110 (R): CB 29.641 29.641 30.303 -0.662 RESID 110 (R): H 8.425 8.425 8.245 0.180 RESID 111 (R): N 121.156 121.156 118.201 2.955 RESID 111 (R): HA 4.175 4.175 4.185 -0.010 RESID 111 (R): CA 59.068 59.068 58.234 0.834 RESID 111 (R): CB 29.070 29.070 29.749 -0.679 RESID 111 (R): H 8.100 8.100 7.970 0.130 RESID 112 (H): N 118.118 118.118 119.923 -1.805 RESID 112 (H): HA 4.303 4.303 4.400 -0.097 RESID 112 (H): CA 61.535 61.535 59.566 1.970 RESID 112 (H): CB 31.917 31.917 29.974 1.943 RESID 112 (H): H 8.250 8.250 8.233 0.017 RESID 113 (C): N 117.579 117.579 118.548 -0.969 RESID 113 (C): HA 4.264 4.264 4.233 0.031 RESID 113 (C): CA 64.136 64.136 61.432 2.704 RESID 113 (C): CB 26.785 26.785 27.564 -0.779 RESID 113 (C): H 8.181 8.181 8.378 -0.197 RESID 114 (R): N 120.172 120.172 118.873 1.299 RESID 114 (R): HA 4.147 4.147 4.056 0.091 RESID 114 (R): CA 59.050 59.050 58.335 0.715 RESID 114 (R): CB 29.818 29.818 29.422 0.396 RESID 114 (R): H 7.870 7.870 7.516 0.354 RESID 115 (L): N 120.720 120.720 119.371 1.349 RESID 115 (L): HA 4.117 4.117 4.070 0.047 RESID 115 (L): CA 57.362 57.362 57.781 -0.419 RESID 115 (L): CB 41.902 41.902 41.569 0.333 RESID 115 (L): H 8.690 8.690 8.144 0.546 RESID 116 (A): N 119.118 119.118 120.343 -1.225 RESID 116 (A): HA 4.367 4.367 4.371 -0.004 RESID 116 (A): CB 19.088 19.088 18.647 0.441 RESID 116 (A): H 7.751 7.751 7.470 0.281 RESID 117 (R): N 117.010 117.010 117.720 -0.710 RESID 117 (R): HA 4.388 4.388 4.459 -0.071 RESID 117 (R): CA 57.046 57.046 54.031 3.015 RESID 117 (R): CB 30.858 30.858 30.031 0.827 RESID 117 (R): H 7.602 7.602 7.504 0.098 RESID 118 (G): N 108.836 108.836 109.848 -1.012 RESID 118 (G): CA 45.566 45.566 45.880 -0.314 RESID 118 (G): H 8.087 8.087 7.712 0.375 N HA C CA CB H RESID 4 (L): 4.404 -0.102 ----- -0.457 -0.881 0.113 RESID 5 (A): 6.142 -0.214 ----- ----- -1.192 0.506 RESID 6 (F): 5.337 ----- ----- ----- ----- 0.190 RESID 7 (P): ----- -0.433 ----- 1.646 -0.245 ----- RESID 8 (R): 5.534 -0.632 ----- 3.338 0.872 0.049 RESID 9 (E): -8.043 -0.053 ----- 1.797 -2.011 1.072 RESID 10 (L): -5.781 0.488 ----- -2.473 -0.485 -1.103 RESID 11 (R): 2.331 0.633 ----- 0.273 0.894 -0.340 RESID 12 (L): -5.227 -0.279 ----- -0.075 -0.376 -1.217 RESID 13 (L): -5.171 0.311 ----- 1.161 3.812 0.629 RESID 14 (T): -3.713 0.628 ----- ----- ----- 0.263 RESID 16 (S): ----- -0.371 ----- ----- -2.562 ----- RESID 17 (Q): -2.057 -0.208 ----- -0.384 0.374 -1.077 RESID 18 (F): 2.877 ----- ----- 0.864 -0.102 -0.079 RESID 19 (T): 1.595 -0.433 ----- 1.849 -0.441 0.950 RESID 20 (F): -3.190 -0.200 ----- ----- -0.322 -0.878 RESID 21 (V): -0.829 -0.658 ----- 1.805 0.040 -1.213 RESID 22 (F): -2.838 -0.291 ----- ----- -0.818 -0.127 RESID 23 (Q): -1.228 0.407 ----- 0.726 0.185 0.611 RESID 24 (Q): -2.140 -0.292 ----- 1.205 -1.435 -1.315 RESID 25 (P): ----- 0.288 ----- 1.461 -0.782 ----- RESID 26 (Q): -1.467 ----- ----- 1.087 2.479 0.955 RESID 27 (R): -2.264 0.497 ----- 0.691 4.200 0.752 RESID 28 (A): -6.909 -0.233 ----- ----- 0.036 -0.685 RESID 29 (G): 0.047 ----- ----- 1.574 ----- 0.526 RESID 30 (T): 2.337 -0.074 ----- ----- ----- 0.603 RESID 31 (P): ----- -0.073 ----- 0.817 -0.967 ----- RESID 32 (Q): -4.121 -0.072 ----- 0.863 -0.879 -0.237 RESID 33 (I): 0.862 ----- ----- -0.054 1.589 -0.116 RESID 34 (T): -2.757 0.193 ----- 0.039 1.518 -0.047 RESID 35 (I): -4.573 0.731 ----- 0.820 0.965 0.211 RESID 36 (L): 3.397 0.845 ----- -0.535 2.250 0.396 RESID 37 (G): -5.018 ----- ----- 0.715 ----- 0.211 RESID 38 (R): -6.399 0.015 ----- 2.613 2.796 -0.495 RESID 39 (L): 3.231 ----- ----- ----- 3.666 0.387 RESID 40 (N): -3.084 ----- ----- -0.848 -0.208 0.261 RESID 41 (S): -9.083 0.027 ----- ----- 0.095 -0.170 RESID 42 (L): -8.062 -0.240 ----- 1.007 1.045 0.518 RESID 43 (G): -0.783 ----- ----- 0.157 ----- -0.023 RESID 44 (H): -4.476 0.111 ----- ----- ----- -0.535 RESID 45 (P): ----- 0.639 ----- -0.896 1.264 ----- RESID 46 (R): -10.614 0.485 ----- 0.999 5.187 0.148 RESID 47 (I): -9.185 0.829 ----- -0.358 0.940 0.484 RESID 48 (G): -0.541 ----- ----- 0.462 ----- 0.521 RESID 49 (L): -2.685 0.138 ----- 0.340 1.433 0.353 RESID 50 (T): -5.074 -0.086 ----- ----- ----- 0.214 RESID 51 (V): ----- -0.025 ----- -0.842 -2.723 ----- RESID 52 (A): -0.291 ----- ----- ----- -0.920 0.826 RESID 53 (K): 5.832 -0.195 ----- 0.594 -0.542 0.115 RESID 54 (K): -1.737 -0.160 ----- 0.265 -0.046 -0.274 RESID 55 (N): -1.979 0.163 ----- -1.006 -0.260 -0.296 RESID 56 (V): 0.460 -0.099 ----- 0.377 1.460 0.067 RESID 57 (R): 0.972 -0.167 ----- 1.148 0.792 -0.099 RESID 58 (R): 2.880 -0.151 ----- ----- ----- 0.828 RESID 60 (H): -1.167 0.081 ----- -0.359 0.381 -0.902 RESID 61 (E): 0.608 0.319 ----- -2.247 1.227 -2.012 RESID 62 (R): 1.529 -0.377 ----- 2.490 -0.302 -0.166 RESID 63 (N): -0.604 -0.076 ----- 0.181 -0.186 0.372 RESID 64 (R): 4.679 -0.101 ----- 1.322 0.779 0.345 RESID 65 (I): -1.827 -0.295 ----- 0.760 0.699 0.807 RESID 66 (K): 4.271 -0.583 ----- 2.428 0.148 0.762 RESID 67 (R): -1.448 -0.246 ----- 1.488 0.387 0.744 RESID 68 (L): -1.586 -0.144 ----- -0.264 0.177 -0.006 RESID 69 (T): 4.902 ----- ----- 2.249 ----- 0.765 RESID 70 (R): 0.399 ----- ----- 1.531 -0.356 0.147 RESID 71 (E): -0.120 0.002 ----- 0.578 -0.061 0.402 RESID 72 (S): 0.382 -0.506 ----- 0.712 -1.058 0.674 RESID 73 (F): -1.691 -1.195 ----- ----- 0.413 -0.923 RESID 74 (R): 1.218 -0.470 ----- 1.649 0.378 0.671 RESID 75 (L): -1.282 -0.450 ----- 2.150 -0.977 0.450 RESID 76 (R): -5.237 -0.096 ----- 0.509 1.830 -0.612 RESID 77 (Q): 3.541 ----- ----- 3.248 0.933 -0.905 RESID 78 (H): -3.375 -0.106 ----- -0.374 -1.001 0.204 RESID 79 (E): 0.392 0.149 ----- -1.150 1.767 -0.497 RESID 80 (L): -0.035 -0.233 ----- ----- ----- -0.586 RESID 81 (P): ----- 0.029 ----- -0.601 -0.443 ----- RESID 82 (A): -0.404 -0.751 ----- ----- -2.563 -0.010 RESID 83 (M): 1.141 -0.880 ----- 0.091 -1.526 -0.025 RESID 84 (D): 1.394 -0.035 ----- 0.352 -0.855 0.458 RESID 85 (F): -2.829 0.824 ----- ----- 1.333 -0.030 RESID 86 (V): -4.628 -0.120 ----- 0.656 1.514 0.509 RESID 87 (V): -2.776 0.232 ----- -0.389 -0.620 -0.400 RESID 88 (V): -0.650 -0.102 ----- 1.012 0.440 0.379 RESID 89 (A): -3.654 0.269 ----- ----- 1.426 -0.495 RESID 90 (K): -0.410 -0.055 ----- 0.913 -0.372 -0.324 RESID 91 (K): -0.719 -0.487 ----- 2.242 -0.645 -0.429 RESID 92 (G): -2.295 ----- ----- -0.531 ----- 0.167 RESID 93 (V): 0.346 -0.130 ----- -0.226 -1.170 0.990 RESID 94 (A): 1.070 -0.038 ----- ----- 0.201 -0.298 RESID 95 (D): -3.336 -0.331 ----- 1.588 -0.739 -0.313 RESID 96 (L): 1.707 0.134 ----- -0.659 0.206 0.003 RESID 97 (D): 2.386 -0.038 ----- -1.022 -2.736 0.193 RESID 98 (N): -3.015 -0.343 ----- 1.572 -1.877 -0.168 RESID 99 (R): 2.221 -0.275 ----- 1.179 -1.569 -0.633 RESID 100 (A): 0.406 0.039 ----- 0.288 1.009 0.612 RESID 101 (L): 4.191 0.026 ----- 0.584 0.242 1.218 RESID 102 (S): 0.298 -0.192 ----- ----- -0.975 0.497 RESID 103 (E): 0.641 0.039 ----- 0.453 0.004 0.661 RESID 104 (A): 2.114 -0.148 ----- 0.909 -0.526 -0.233 RESID 105 (L): -4.044 -0.127 ----- 0.810 0.071 0.471 RESID 106 (E): -0.049 0.042 ----- 1.146 -0.044 0.115 RESID 107 (K): -2.611 -0.149 ----- 1.681 0.589 0.382 RESID 108 (L): 0.317 0.082 ----- 0.149 0.936 0.138 RESID 109 (W): 2.426 ----- ----- -0.670 2.356 1.546 RESID 110 (R): -1.472 0.126 ----- 0.310 -0.662 0.180 RESID 111 (R): 2.955 -0.010 ----- 0.834 -0.679 0.130 RESID 112 (H): -1.805 -0.097 ----- 1.970 1.943 0.017 RESID 113 (C): -0.969 0.031 ----- 2.704 -0.779 -0.197 RESID 114 (R): 1.299 0.091 ----- 0.715 0.396 0.354 RESID 115 (L): 1.349 0.047 ----- -0.419 0.333 0.546 RESID 116 (A): -1.225 -0.004 ----- ----- 0.441 0.281 RESID 117 (R): -0.710 -0.071 ----- 3.015 0.827 0.098 RESID 118 (G): -1.012 ----- ----- -0.314 ----- 0.375 DATA CS_STAT_INFO N RMS: 3.480 ppm Count: 106 Average Difference: 0.867 +/- 3.387 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 108 Average Difference: 0.023 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 92 Average Difference: -0.649 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 100 Average Difference: -0.201 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 106 Average Difference: -0.084 +/- 0.595 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 54.976 1.215 RESID 3 (K): CB 32.966 32.966 31.108 1.858 RESID 4 (L): N 125.667 125.667 120.035 5.632 RESID 4 (L): HA 4.387 4.387 3.658 0.729 RESID 4 (L): CA 54.667 54.667 54.892 -0.226 RESID 4 (L): CB 42.618 42.618 39.517 3.101 RESID 4 (L): H 8.498 8.498 7.877 0.621 RESID 5 (A): N 126.419 126.419 122.739 3.680 RESID 5 (A): HA 4.371 4.371 4.365 0.006 RESID 5 (A): CB 19.337 19.337 19.101 0.236 RESID 5 (A): H 8.435 8.435 7.785 0.650 RESID 6 (F): N 124.718 124.718 122.925 1.793 RESID 6 (F): H 8.714 8.714 8.250 0.464 RESID 7 (P): HA 4.236 4.236 4.592 -0.356 RESID 7 (P): CA 63.736 63.736 62.600 1.136 RESID 7 (P): CB 32.402 32.402 32.767 -0.365 RESID 8 (R): N 124.351 124.351 120.475 3.876 RESID 8 (R): HA 3.784 3.784 4.100 -0.316 RESID 8 (R): CA 59.972 59.972 58.982 0.990 RESID 8 (R): CB 30.256 30.256 29.557 0.699 RESID 8 (R): H 8.650 8.650 8.712 -0.062 RESID 9 (E): N 117.015 117.015 118.395 -1.380 RESID 9 (E): HA 4.241 4.241 4.239 0.002 RESID 9 (E): CA 58.536 58.536 58.318 0.218 RESID 9 (E): CB 28.286 28.286 29.258 -0.972 RESID 9 (E): H 9.522 9.522 8.482 1.040 RESID 10 (L): N 116.269 116.269 118.688 -2.419 RESID 10 (L): HA 4.682 4.682 4.372 0.310 RESID 10 (L): CA 54.324 54.324 55.024 -0.700 RESID 10 (L): CB 42.305 42.305 43.144 -0.839 RESID 10 (L): H 7.285 7.285 7.374 -0.089 RESID 11 (R): N 116.982 116.982 120.266 -3.284 RESID 11 (R): HA 5.045 5.045 4.359 0.686 RESID 11 (R): CA 55.671 55.671 55.813 -0.142 RESID 11 (R): CB 32.827 32.827 28.942 3.885 RESID 11 (R): H 7.618 7.618 7.595 0.023 RESID 12 (L): N 119.127 119.127 125.334 -6.207 RESID 12 (L): HA 4.329 4.329 4.630 -0.301 RESID 12 (L): CA 54.115 54.115 53.575 0.540 RESID 12 (L): CB 41.683 41.683 43.690 -2.007 RESID 12 (L): H 7.289 7.289 7.917 -0.628 RESID 13 (L): N 123.181 123.181 124.083 -0.902 RESID 13 (L): HA 4.747 4.747 4.573 0.174 RESID 13 (L): CA 56.190 56.190 54.677 1.513 RESID 13 (L): CB 46.234 46.234 41.152 5.082 RESID 13 (L): H 8.816 8.816 8.484 0.332 RESID 14 (T): N 111.810 111.810 121.747 -9.937 RESID 14 (T): HA 5.104 5.104 4.676 0.428 RESID 14 (T): H 8.321 8.321 7.935 0.386 RESID 16 (S): HA 4.282 4.282 4.568 -0.286 RESID 16 (S): CB 62.228 62.228 62.209 0.019 RESID 17 (Q): N 122.336 122.336 124.567 -2.231 RESID 17 (Q): HA 4.078 4.078 4.049 0.029 RESID 17 (Q): CA 58.122 58.122 58.668 -0.546 RESID 17 (Q): CB 29.103 29.103 28.783 0.320 RESID 17 (Q): H 7.967 7.967 7.986 -0.019 RESID 18 (F): N 119.658 119.658 119.490 0.168 RESID 18 (F): CA 61.640 61.640 60.888 0.752 RESID 18 (F): CB 38.490 38.490 38.706 -0.216 RESID 18 (F): H 7.733 7.733 8.554 -0.821 RESID 19 (T): N 116.141 116.141 115.179 0.962 RESID 19 (T): HA 3.911 3.911 4.053 -0.142 RESID 19 (T): CA 67.058 67.058 65.774 1.284 RESID 19 (T): CB 68.790 68.790 68.538 0.252 RESID 19 (T): H 8.622 8.622 7.873 0.749 RESID 20 (F): N 119.904 119.904 121.225 -1.321 RESID 20 (F): HA 4.149 4.149 4.538 -0.389 RESID 20 (F): CB 39.260 39.260 40.440 -1.180 RESID 20 (F): H 7.728 7.728 7.667 0.061 RESID 21 (V): N 117.896 117.896 117.412 0.484 RESID 21 (V): HA 3.082 3.082 3.718 -0.636 RESID 21 (V): CA 66.336 66.336 65.093 1.243 RESID 21 (V): CB 31.589 31.589 31.155 0.433 RESID 21 (V): H 6.861 6.861 8.648 -1.787 RESID 22 (F): N 114.352 114.352 116.755 -2.403 RESID 22 (F): HA 4.011 4.011 4.281 -0.270 RESID 22 (F): CB 38.585 38.585 39.246 -0.661 RESID 22 (F): H 7.653 7.653 7.448 0.205 RESID 23 (Q): N 116.245 116.245 118.317 -2.072 RESID 23 (Q): HA 4.033 4.033 3.939 0.094 RESID 23 (Q): CA 58.415 58.415 57.836 0.579 RESID 23 (Q): CB 28.950 28.950 28.864 0.086 RESID 23 (Q): H 7.928 7.928 7.281 0.647 RESID 24 (Q): N 114.087 114.087 116.259 -2.172 RESID 24 (Q): HA 4.425 4.425 4.715 -0.290 RESID 24 (Q): CA 54.691 54.691 53.323 1.368 RESID 24 (Q): CB 29.457 29.457 29.385 0.072 RESID 24 (Q): H 6.731 6.731 8.254 -1.523 RESID 25 (P): HA 5.028 5.028 4.619 0.409 RESID 25 (P): CA 63.179 63.179 61.567 1.612 RESID 25 (P): CB 32.577 32.577 33.112 -0.535 RESID 26 (Q): N 120.107 120.107 120.276 -0.169 RESID 26 (Q): CA 55.279 55.279 54.032 1.247 RESID 26 (Q): CB 30.556 30.556 29.691 0.865 RESID 26 (Q): H 9.622 9.622 8.392 1.230 RESID 27 (R): N 125.712 125.712 126.832 -1.120 RESID 27 (R): HA 5.220 5.220 4.230 0.990 RESID 27 (R): CA 56.125 56.125 55.923 0.202 RESID 27 (R): CB 34.641 34.641 29.686 4.955 RESID 27 (R): H 9.068 9.068 8.889 0.179 RESID 28 (A): N 123.402 123.402 127.404 -4.002 RESID 28 (A): HA 4.514 4.514 4.832 -0.318 RESID 28 (A): CB 21.919 21.919 21.807 0.112 RESID 28 (A): H 8.102 8.102 8.316 -0.214 RESID 29 (G): N 109.532 109.532 106.928 2.604 RESID 29 (G): CA 46.884 46.884 45.712 1.172 RESID 29 (G): H 8.572 8.572 8.611 -0.039 RESID 30 (T): N 113.168 113.168 112.803 0.365 RESID 30 (T): HA 4.953 4.953 4.938 0.015 RESID 30 (T): H 9.199 9.199 8.548 0.651 RESID 31 (P): HA 4.297 4.297 4.643 -0.346 RESID 31 (P): CA 65.511 65.511 64.642 0.869 RESID 31 (P): CB 30.983 30.983 32.062 -1.079 RESID 32 (Q): N 110.281 110.281 116.945 -6.664 RESID 32 (Q): HA 4.195 4.195 4.383 -0.188 RESID 32 (Q): CA 58.478 58.478 57.443 1.035 RESID 32 (Q): CB 28.996 28.996 29.929 -0.933 RESID 32 (Q): H 7.403 7.403 8.167 -0.764 RESID 33 (I): N 118.254 118.254 119.448 -1.194 RESID 33 (I): CA 60.240 60.240 59.844 0.396 RESID 33 (I): CB 42.791 42.791 40.018 2.773 RESID 33 (I): H 7.353 7.353 8.233 -0.880 RESID 34 (T): N 122.650 122.650 126.664 -4.014 RESID 34 (T): HA 4.946 4.946 5.125 -0.179 RESID 34 (T): CA 61.792 61.792 61.828 -0.036 RESID 34 (T): CB 71.752 71.752 69.835 1.917 RESID 34 (T): H 8.787 8.787 8.867 -0.080 RESID 35 (I): N 123.778 123.778 128.093 -4.315 RESID 35 (I): HA 5.161 5.161 4.631 0.530 RESID 35 (I): CA 61.713 61.713 60.699 1.014 RESID 35 (I): CB 40.043 40.043 39.459 0.584 RESID 35 (I): H 9.109 9.109 8.768 0.341 RESID 36 (L): N 132.558 132.558 128.811 3.747 RESID 36 (L): HA 5.634 5.634 5.305 0.329 RESID 36 (L): CA 53.244 53.244 52.839 0.405 RESID 36 (L): CB 44.498 44.498 42.352 2.146 RESID 36 (L): H 9.500 9.500 9.118 0.382 RESID 37 (G): N 106.940 106.940 110.545 -3.605 RESID 37 (G): CA 45.258 45.258 44.783 0.475 RESID 37 (G): H 9.058 9.058 8.300 0.758 RESID 38 (R): N 121.378 121.378 122.582 -1.204 RESID 38 (R): HA 4.652 4.652 4.906 -0.254 RESID 38 (R): CA 56.285 56.285 53.844 2.441 RESID 38 (R): CB 35.176 35.176 33.675 1.501 RESID 38 (R): H 8.384 8.384 7.772 0.612 RESID 39 (L): N 129.596 129.596 123.027 6.569 RESID 39 (L): CB 42.472 42.472 40.835 1.637 RESID 39 (L): H 9.030 9.030 8.528 0.502 RESID 40 (N): N 119.921 119.921 124.174 -4.253 RESID 40 (N): CA 51.546 51.546 53.402 -1.856 RESID 40 (N): CB 41.088 41.088 39.311 1.777 RESID 40 (N): H 8.186 8.186 8.038 0.148 RESID 41 (S): N 112.600 112.600 119.932 -7.332 RESID 41 (S): HA 4.484 4.484 4.614 -0.130 RESID 41 (S): CB 62.949 62.949 63.318 -0.368 RESID 41 (S): H 8.646 8.646 8.724 -0.078 RESID 42 (L): N 120.612 120.612 121.815 -1.203 RESID 42 (L): HA 4.334 4.334 4.445 -0.111 RESID 42 (L): CA 54.828 54.828 55.431 -0.603 RESID 42 (L): CB 43.713 43.713 42.508 1.205 RESID 42 (L): H 8.538 8.538 7.873 0.665 RESID 43 (G): N 105.922 105.922 106.357 -0.435 RESID 43 (G): CA 45.271 45.271 45.399 -0.128 RESID 43 (G): H 8.317 8.317 8.621 -0.304 RESID 44 (H): N 114.144 114.144 119.910 -5.766 RESID 44 (H): HA 5.065 5.065 4.840 0.225 RESID 44 (H): H 7.145 7.145 7.878 -0.733 RESID 45 (P): HA 5.403 5.403 4.524 0.879 RESID 45 (P): CA 62.561 62.561 62.288 0.272 RESID 45 (P): CB 33.097 33.097 32.802 0.295 RESID 46 (R): N 116.294 116.294 120.085 -3.791 RESID 46 (R): HA 5.156 5.156 4.449 0.707 RESID 46 (R): CA 56.154 56.154 55.039 1.115 RESID 46 (R): CB 37.970 37.970 31.468 6.502 RESID 46 (R): H 8.919 8.919 8.321 0.598 RESID 47 (I): N 117.069 117.069 126.409 -9.340 RESID 47 (I): HA 5.684 5.684 4.007 1.677 RESID 47 (I): CA 58.820 58.820 60.216 -1.396 RESID 47 (I): CB 41.712 41.712 38.656 3.056 RESID 47 (I): H 9.106 9.106 8.522 0.584 RESID 48 (G): N 116.903 116.903 115.817 1.086 RESID 48 (G): CA 44.529 44.529 44.148 0.381 RESID 48 (G): H 9.276 9.276 8.138 1.138 RESID 49 (L): N 123.729 123.729 122.970 0.759 RESID 49 (L): HA 5.441 5.441 5.141 0.300 RESID 49 (L): CA 54.362 54.362 53.694 0.668 RESID 49 (L): CB 45.545 45.545 44.131 1.414 RESID 49 (L): H 8.957 8.957 8.384 0.573 RESID 50 (T): N 120.870 120.870 125.489 -4.619 RESID 50 (T): HA 4.616 4.616 4.411 0.205 RESID 50 (T): H 9.419 9.419 9.223 0.196 RESID 51 (V): HA 4.356 4.356 4.323 0.033 RESID 51 (V): CA 60.110 60.110 60.327 -0.217 RESID 51 (V): CB 32.291 32.291 35.071 -2.780 RESID 52 (A): N 129.415 129.415 130.905 -1.490 RESID 52 (A): CB 19.312 19.312 19.873 -0.561 RESID 52 (A): H 9.046 9.046 8.931 0.115 RESID 53 (K): N 125.023 125.023 119.951 5.072 RESID 53 (K): HA 4.089 4.089 3.995 0.094 RESID 53 (K): CA 58.735 58.735 59.166 -0.431 RESID 53 (K): CB 32.096 32.096 32.330 -0.234 RESID 53 (K): H 8.811 8.811 8.686 0.125 RESID 54 (K): N 114.126 114.126 113.244 0.882 RESID 54 (K): HA 4.041 4.041 4.424 -0.383 RESID 54 (K): CA 57.953 57.953 56.480 1.473 RESID 54 (K): CB 31.930 31.930 31.428 0.502 RESID 54 (K): H 8.073 8.073 7.965 0.108 RESID 55 (N): N 115.234 115.234 117.885 -2.651 RESID 55 (N): HA 4.858 4.858 4.672 0.186 RESID 55 (N): CA 53.777 53.777 54.510 -0.733 RESID 55 (N): CB 39.529 39.529 39.352 0.177 RESID 55 (N): H 7.434 7.434 7.679 -0.245 RESID 56 (V): N 121.000 121.000 118.561 2.439 RESID 56 (V): HA 4.173 4.173 4.144 0.029 RESID 56 (V): CA 61.761 61.761 61.564 0.197 RESID 56 (V): CB 33.033 33.033 32.453 0.580 RESID 56 (V): H 7.764 7.764 7.325 0.439 RESID 57 (R): N 125.781 125.781 126.380 -0.599 RESID 57 (R): HA 4.200 4.200 4.112 0.088 RESID 57 (R): CA 58.646 58.646 58.008 0.638 RESID 57 (R): CB 31.004 31.004 30.723 0.281 RESID 57 (R): H 8.441 8.441 8.552 -0.111 RESID 58 (R): N 118.159 118.159 119.041 -0.882 RESID 58 (R): HA 4.594 4.594 4.478 0.116 RESID 58 (R): H 8.250 8.250 8.071 0.179 RESID 60 (H): N 116.957 116.957 113.547 3.410 RESID 60 (H): HA 4.435 4.435 4.367 0.068 RESID 60 (H): CA 59.605 59.605 57.052 2.553 RESID 60 (H): CB 29.947 29.947 28.517 1.430 RESID 60 (H): H 7.600 7.600 8.373 -0.773 RESID 61 (E): N 119.542 119.542 120.108 -0.566 RESID 61 (E): HA 4.429 4.429 4.167 0.262 RESID 61 (E): CA 57.628 57.628 57.621 0.007 RESID 61 (E): CB 29.805 29.805 28.674 1.131 RESID 61 (E): H 6.702 6.702 8.032 -1.330 RESID 62 (R): N 120.227 120.227 119.258 0.969 RESID 62 (R): HA 3.733 3.733 4.098 -0.365 RESID 62 (R): CA 61.531 61.531 58.870 2.661 RESID 62 (R): CB 29.612 29.612 29.310 0.302 RESID 62 (R): H 7.951 7.951 7.708 0.243 RESID 63 (N): N 116.757 116.757 118.782 -2.025 RESID 63 (N): HA 4.434 4.434 4.619 -0.185 RESID 63 (N): CA 56.208 56.208 55.530 0.678 RESID 63 (N): CB 37.825 37.825 38.019 -0.194 RESID 63 (N): H 8.365 8.365 8.036 0.329 RESID 64 (R): N 123.093 123.093 121.678 1.415 RESID 64 (R): HA 4.056 4.056 4.193 -0.137 RESID 64 (R): CA 60.138 60.138 58.995 1.143 RESID 64 (R): CB 30.832 30.832 30.028 0.804 RESID 64 (R): H 7.770 7.770 7.502 0.268 RESID 65 (I): N 117.911 117.911 119.025 -1.114 RESID 65 (I): HA 3.525 3.525 3.783 -0.258 RESID 65 (I): CA 64.715 64.715 63.911 0.804 RESID 65 (I): CB 37.645 37.645 37.157 0.488 RESID 65 (I): H 8.121 8.121 7.822 0.299 RESID 66 (K): N 122.635 122.635 119.043 3.592 RESID 66 (K): HA 3.771 3.771 4.187 -0.416 RESID 66 (K): CA 60.935 60.935 59.126 1.809 RESID 66 (K): CB 32.424 32.424 32.096 0.328 RESID 66 (K): H 8.337 8.337 8.127 0.209 RESID 67 (R): N 119.137 119.137 120.016 -0.879 RESID 67 (R): HA 4.008 4.008 4.159 -0.151 RESID 67 (R): CA 59.989 59.989 58.861 1.129 RESID 67 (R): CB 30.035 30.035 30.205 -0.170 RESID 67 (R): H 8.257 8.257 7.558 0.699 RESID 68 (L): N 119.084 119.084 121.224 -2.140 RESID 68 (L): HA 4.108 4.108 4.181 -0.073 RESID 68 (L): CA 58.022 58.022 58.109 -0.087 RESID 68 (L): CB 41.602 41.602 41.551 0.051 RESID 68 (L): H 8.427 8.427 7.768 0.659 RESID 69 (T): N 118.019 118.019 111.811 6.208 RESID 69 (T): CA 67.701 67.701 66.121 1.580 RESID 69 (T): H 8.433 8.433 8.155 0.278 RESID 70 (R): N 122.713 122.713 119.791 2.922 RESID 70 (R): CA 61.410 61.410 58.907 2.503 RESID 70 (R): CB 30.050 30.050 29.993 0.057 RESID 70 (R): H 8.346 8.346 7.990 0.356 RESID 71 (E): N 118.890 118.890 119.289 -0.399 RESID 71 (E): HA 4.266 4.266 4.216 0.050 RESID 71 (E): CA 59.481 59.481 59.041 0.440 RESID 71 (E): CB 29.316 29.316 29.764 -0.448 RESID 71 (E): H 8.334 8.334 7.808 0.526 RESID 72 (S): N 114.922 114.922 117.405 -2.483 RESID 72 (S): HA 4.243 4.243 4.141 0.102 RESID 72 (S): CA 61.292 61.292 61.843 -0.550 RESID 72 (S): CB 63.065 63.065 62.828 0.237 RESID 72 (S): H 8.205 8.205 7.800 0.405 RESID 73 (F): N 122.665 122.665 119.560 3.105 RESID 73 (F): HA 3.109 3.109 4.289 -1.180 RESID 73 (F): CB 39.535 39.535 38.986 0.549 RESID 73 (F): H 7.788 7.788 7.854 -0.066 RESID 74 (R): N 119.417 119.417 117.089 2.328 RESID 74 (R): HA 3.897 3.897 4.396 -0.499 RESID 74 (R): CA 59.201 59.201 56.583 2.618 RESID 74 (R): CB 29.981 29.981 30.381 -0.400 RESID 74 (R): H 8.580 8.580 7.766 0.814 RESID 75 (L): N 117.144 117.144 120.549 -3.405 RESID 75 (L): HA 4.096 4.096 4.434 -0.338 RESID 75 (L): CA 57.217 57.217 56.004 1.213 RESID 75 (L): CB 42.788 42.788 43.487 -0.699 RESID 75 (L): H 7.903 7.903 7.770 0.133 RESID 76 (R): N 113.888 113.888 119.293 -5.405 RESID 76 (R): HA 4.423 4.423 4.217 0.206 RESID 76 (R): CA 54.487 54.487 53.966 0.521 RESID 76 (R): CB 31.867 31.867 28.782 3.085 RESID 76 (R): H 6.736 6.736 7.968 -1.232 RESID 77 (Q): N 120.009 120.009 117.796 2.213 RESID 77 (Q): CA 60.256 60.256 58.057 2.199 RESID 77 (Q): CB 28.588 28.588 27.840 0.747 RESID 77 (Q): H 7.273 7.273 7.420 -0.147 RESID 78 (H): N 114.954 114.954 116.430 -1.476 RESID 78 (H): HA 4.445 4.445 4.563 -0.118 RESID 78 (H): CA 57.800 57.800 56.921 0.879 RESID 78 (H): CB 29.402 29.402 30.012 -0.610 RESID 78 (H): H 8.389 8.389 8.089 0.300 RESID 79 (E): N 118.231 118.231 117.349 0.882 RESID 79 (E): HA 4.407 4.407 4.502 -0.095 RESID 79 (E): CA 55.392 55.392 56.878 -1.486 RESID 79 (E): CB 31.296 31.296 31.073 0.223 RESID 79 (E): H 7.717 7.717 7.990 -0.273 RESID 80 (L): N 119.751 119.751 117.531 2.220 RESID 80 (L): HA 4.554 4.554 4.970 -0.416 RESID 80 (L): H 6.859 6.859 7.392 -0.533 RESID 81 (P): HA 4.571 4.571 4.620 -0.049 RESID 81 (P): CA 61.725 61.725 62.458 -0.733 RESID 81 (P): CB 32.332 32.332 32.538 -0.206 RESID 82 (A): N 122.525 122.525 126.186 -3.661 RESID 82 (A): HA 3.758 3.758 4.412 -0.654 RESID 82 (A): CB 15.908 15.908 17.880 -1.972 RESID 82 (A): H 8.425 8.425 8.556 -0.131 RESID 83 (M): N 122.963 122.963 120.269 2.694 RESID 83 (M): HA 4.387 4.387 4.582 -0.195 RESID 83 (M): CA 54.002 54.002 54.029 -0.027 RESID 83 (M): CB 35.655 35.655 36.535 -0.880 RESID 83 (M): H 7.851 7.851 8.100 -0.249 RESID 84 (D): N 121.733 121.733 120.669 1.064 RESID 84 (D): HA 4.752 4.752 4.557 0.195 RESID 84 (D): CA 53.638 53.638 53.330 0.308 RESID 84 (D): CB 41.990 41.990 40.007 1.983 RESID 84 (D): H 8.393 8.393 8.466 -0.073 RESID 85 (F): N 121.368 121.368 122.973 -1.605 RESID 85 (F): HA 5.956 5.956 4.972 0.984 RESID 85 (F): CB 42.080 42.080 39.055 3.025 RESID 85 (F): H 8.849 8.849 8.040 0.809 RESID 86 (V): N 120.431 120.431 125.275 -4.844 RESID 86 (V): HA 4.616 4.616 4.152 0.464 RESID 86 (V): CA 60.874 60.874 62.070 -1.196 RESID 86 (V): CB 34.882 34.882 32.932 1.950 RESID 86 (V): H 9.407 9.407 8.754 0.653 RESID 87 (V): N 127.860 127.860 129.743 -1.883 RESID 87 (V): HA 4.617 4.617 4.473 0.144 RESID 87 (V): CA 61.420 61.420 61.984 -0.564 RESID 87 (V): CB 32.122 32.122 32.656 -0.534 RESID 87 (V): H 8.843 8.843 8.054 0.789 RESID 88 (V): N 128.150 128.150 128.882 -0.732 RESID 88 (V): HA 4.655 4.655 4.698 -0.043 RESID 88 (V): CA 61.265 61.265 60.682 0.583 RESID 88 (V): CB 33.439 33.439 33.557 -0.118 RESID 88 (V): H 9.538 9.538 9.276 0.262 RESID 89 (A): N 128.337 128.337 131.420 -3.083 RESID 89 (A): HA 4.604 4.604 4.749 -0.145 RESID 89 (A): CB 20.871 20.871 20.521 0.350 RESID 89 (A): H 8.170 8.170 8.790 -0.620 RESID 90 (K): N 123.110 123.110 125.172 -2.062 RESID 90 (K): HA 4.477 4.477 4.627 -0.150 RESID 90 (K): CA 55.110 55.110 54.153 0.958 RESID 90 (K): CB 33.455 33.455 34.588 -1.133 RESID 90 (K): H 8.231 8.231 8.579 -0.348 RESID 91 (K): N 119.291 119.291 120.407 -1.116 RESID 91 (K): HA 4.048 4.048 4.658 -0.610 RESID 91 (K): CA 59.171 59.171 57.191 1.980 RESID 91 (K): CB 32.219 32.219 32.229 -0.010 RESID 91 (K): H 8.162 8.162 8.586 -0.424 RESID 92 (G): N 112.991 112.991 112.519 0.472 RESID 92 (G): CA 45.136 45.136 45.305 -0.169 RESID 92 (G): H 8.783 8.783 8.500 0.283 RESID 93 (V): N 122.937 122.937 122.408 0.529 RESID 93 (V): HA 3.730 3.730 3.869 -0.139 RESID 93 (V): CA 64.911 64.911 65.124 -0.213 RESID 93 (V): CB 29.998 29.998 31.196 -1.198 RESID 93 (V): H 8.363 8.363 7.463 0.900 RESID 94 (A): N 119.882 119.882 118.485 1.397 RESID 94 (A): HA 4.096 4.096 4.196 -0.100 RESID 94 (A): CB 18.669 18.669 18.459 0.210 RESID 94 (A): H 7.960 7.960 8.111 -0.151 RESID 95 (D): N 114.705 114.705 119.085 -4.380 RESID 95 (D): HA 4.492 4.492 4.702 -0.210 RESID 95 (D): CA 54.861 54.861 53.740 1.121 RESID 95 (D): CB 40.883 40.883 41.192 -0.309 RESID 95 (D): H 7.360 7.360 7.735 -0.375 RESID 96 (L): N 120.424 120.424 120.646 -0.222 RESID 96 (L): HA 4.458 4.458 4.382 0.076 RESID 96 (L): CA 54.357 54.357 54.344 0.013 RESID 96 (L): CB 42.433 42.433 42.800 -0.367 RESID 96 (L): H 7.389 7.389 7.261 0.128 RESID 97 (D): N 123.018 123.018 121.064 1.954 RESID 97 (D): HA 4.530 4.530 4.538 -0.008 RESID 97 (D): CA 52.835 52.835 53.811 -0.976 RESID 97 (D): CB 40.502 40.502 42.594 -2.092 RESID 97 (D): H 8.473 8.473 8.386 0.087 RESID 98 (N): N 117.692 117.692 123.320 -5.628 RESID 98 (N): HA 4.136 4.136 4.370 -0.234 RESID 98 (N): CA 56.865 56.865 56.307 0.558 RESID 98 (N): CB 36.940 36.940 38.875 -1.935 RESID 98 (N): H 8.651 8.651 8.846 -0.195 RESID 99 (R): N 120.819 120.819 119.956 0.863 RESID 99 (R): HA 4.053 4.053 4.126 -0.073 RESID 99 (R): CA 59.498 59.498 58.992 0.506 RESID 99 (R): CB 29.317 29.317 30.281 -0.964 RESID 99 (R): H 8.191 8.191 7.814 0.377 RESID 100 (A): N 122.928 122.928 122.015 0.913 RESID 100 (A): HA 4.151 4.151 4.407 -0.256 RESID 100 (A): CA 55.049 55.049 54.411 0.638 RESID 100 (A): CB 18.997 18.997 18.256 0.741 RESID 100 (A): H 8.524 8.524 7.859 0.665 RESID 101 (L): N 120.795 120.795 118.364 2.431 RESID 101 (L): HA 4.098 4.098 3.908 0.190 RESID 101 (L): CA 58.235 58.235 57.760 0.476 RESID 101 (L): CB 41.509 41.509 41.458 0.051 RESID 101 (L): H 8.961 8.961 7.884 1.077 RESID 102 (S): N 115.314 115.314 113.952 1.362 RESID 102 (S): HA 4.123 4.123 4.190 -0.067 RESID 102 (S): CB 62.761 62.761 62.892 -0.131 RESID 102 (S): H 8.459 8.459 7.800 0.659 RESID 103 (E): N 122.468 122.468 120.773 1.695 RESID 103 (E): HA 4.130 4.130 4.122 0.008 RESID 103 (E): CA 59.468 59.468 58.690 0.778 RESID 103 (E): CB 29.528 29.528 29.554 -0.026 RESID 103 (E): H 8.492 8.492 7.595 0.897 RESID 104 (A): N 123.159 123.159 122.349 0.810 RESID 104 (A): HA 4.090 4.090 4.326 -0.236 RESID 104 (A): CA 55.242 55.242 54.356 0.886 RESID 104 (A): CB 17.827 17.827 18.513 -0.686 RESID 104 (A): H 8.074 8.074 7.777 0.297 RESID 105 (L): N 116.602 116.602 120.654 -4.052 RESID 105 (L): HA 3.552 3.552 3.903 -0.351 RESID 105 (L): CA 58.404 58.404 58.184 0.220 RESID 105 (L): CB 41.619 41.619 42.064 -0.445 RESID 105 (L): H 8.318 8.318 7.759 0.559 RESID 106 (E): N 117.564 117.564 118.116 -0.552 RESID 106 (E): HA 4.232 4.232 4.038 0.194 RESID 106 (E): CA 60.416 60.416 59.455 0.961 RESID 106 (E): CB 28.925 28.925 28.921 0.004 RESID 106 (E): H 8.009 8.009 7.993 0.016 RESID 107 (K): N 117.286 117.286 120.020 -2.734 RESID 107 (K): HA 3.974 3.974 4.120 -0.146 RESID 107 (K): CA 59.907 59.907 58.447 1.460 RESID 107 (K): CB 32.381 32.381 31.958 0.423 RESID 107 (K): H 7.787 7.787 7.499 0.288 RESID 108 (L): N 120.504 120.504 120.472 0.032 RESID 108 (L): HA 3.979 3.979 4.087 -0.108 RESID 108 (L): CA 57.817 57.817 58.598 -0.781 RESID 108 (L): CB 42.300 42.300 41.612 0.688 RESID 108 (L): H 7.875 7.875 8.097 -0.222 RESID 109 (W): N 120.547 120.547 121.047 -0.500 RESID 109 (W): CA 59.887 59.887 60.628 -0.741 RESID 109 (W): CB 30.763 30.763 29.730 1.033 RESID 109 (W): H 9.048 9.048 8.499 0.549 RESID 110 (R): N 117.678 117.678 118.442 -0.764 RESID 110 (R): HA 4.074 4.074 3.695 0.379 RESID 110 (R): CA 60.243 60.243 60.094 0.149 RESID 110 (R): CB 29.641 29.641 29.872 -0.231 RESID 110 (R): H 8.425 8.425 8.640 -0.215 RESID 111 (R): N 121.156 121.156 118.825 2.331 RESID 111 (R): HA 4.175 4.175 4.022 0.153 RESID 111 (R): CA 59.068 59.068 58.688 0.380 RESID 111 (R): CB 29.070 29.070 29.682 -0.612 RESID 111 (R): H 8.100 8.100 8.248 -0.148 RESID 112 (H): N 118.118 118.118 118.950 -0.832 RESID 112 (H): HA 4.303 4.303 4.178 0.125 RESID 112 (H): CA 61.535 61.535 59.156 2.379 RESID 112 (H): CB 31.917 31.917 30.259 1.658 RESID 112 (H): H 8.250 8.250 7.974 0.276 RESID 113 (C): N 117.579 117.579 118.183 -0.604 RESID 113 (C): HA 4.264 4.264 3.562 0.702 RESID 113 (C): CA 64.136 64.136 61.638 2.498 RESID 113 (C): CB 26.785 26.785 27.148 -0.363 RESID 113 (C): H 8.181 8.181 8.393 -0.212 RESID 114 (R): N 120.172 120.172 118.582 1.590 RESID 114 (R): HA 4.147 4.147 3.981 0.166 RESID 114 (R): CA 59.050 59.050 58.330 0.720 RESID 114 (R): CB 29.818 29.818 29.449 0.369 RESID 114 (R): H 7.870 7.870 7.520 0.350 RESID 115 (L): N 120.720 120.720 120.750 -0.030 RESID 115 (L): HA 4.117 4.117 4.108 0.009 RESID 115 (L): CA 57.362 57.362 57.313 0.049 RESID 115 (L): CB 41.902 41.902 41.685 0.217 RESID 115 (L): H 8.690 8.690 7.666 1.024 RESID 116 (A): N 119.118 119.118 120.910 -1.792 RESID 116 (A): HA 4.367 4.367 4.061 0.306 RESID 116 (A): CB 19.088 19.088 18.158 0.930 RESID 116 (A): H 7.751 7.751 7.766 -0.015 RESID 117 (R): N 117.010 117.010 117.126 -0.116 RESID 117 (R): HA 4.388 4.388 4.347 0.041 RESID 117 (R): CA 57.046 57.046 55.404 1.642 RESID 117 (R): CB 30.858 30.858 29.852 1.006 RESID 117 (R): H 7.602 7.602 7.373 0.229 RESID 118 (G): N 108.836 108.836 109.253 -0.417 RESID 118 (G): CA 45.566 45.566 45.431 0.135 RESID 118 (G): H 8.087 8.087 7.851 0.236 N HA C CA CB H RESID 4 (L): 5.632 0.729 ----- -0.226 3.101 0.621 RESID 5 (A): 3.680 0.006 ----- ----- 0.236 0.650 RESID 6 (F): 1.793 ----- ----- ----- ----- 0.464 RESID 7 (P): ----- -0.356 ----- 1.136 -0.365 ----- RESID 8 (R): 3.876 -0.316 ----- 0.990 0.699 -0.062 RESID 9 (E): -1.380 0.002 ----- 0.218 -0.972 1.040 RESID 10 (L): -2.419 0.310 ----- -0.700 -0.839 -0.089 RESID 11 (R): -3.284 0.686 ----- -0.142 3.885 0.023 RESID 12 (L): -6.207 -0.301 ----- 0.540 -2.007 -0.628 RESID 13 (L): -0.902 0.174 ----- 1.513 5.082 0.332 RESID 14 (T): -9.937 0.428 ----- ----- ----- 0.386 RESID 16 (S): ----- -0.286 ----- ----- 0.019 ----- RESID 17 (Q): -2.231 0.029 ----- -0.546 0.320 -0.019 RESID 18 (F): 0.168 ----- ----- 0.752 -0.216 -0.821 RESID 19 (T): 0.962 -0.142 ----- 1.284 0.252 0.749 RESID 20 (F): -1.321 -0.389 ----- ----- -1.180 0.061 RESID 21 (V): 0.484 -0.636 ----- 1.243 0.433 -1.787 RESID 22 (F): -2.403 -0.270 ----- ----- -0.661 0.205 RESID 23 (Q): -2.072 0.094 ----- 0.579 0.086 0.647 RESID 24 (Q): -2.172 -0.290 ----- 1.368 0.072 -1.523 RESID 25 (P): ----- 0.409 ----- 1.612 -0.535 ----- RESID 26 (Q): -0.169 ----- ----- 1.247 0.865 1.230 RESID 27 (R): -1.120 0.990 ----- 0.202 4.955 0.179 RESID 28 (A): -4.002 -0.318 ----- ----- 0.112 -0.214 RESID 29 (G): 2.604 ----- ----- 1.172 ----- -0.039 RESID 30 (T): 0.365 0.015 ----- ----- ----- 0.651 RESID 31 (P): ----- -0.346 ----- 0.869 -1.079 ----- RESID 32 (Q): -6.664 -0.188 ----- 1.035 -0.933 -0.764 RESID 33 (I): -1.194 ----- ----- 0.396 2.773 -0.880 RESID 34 (T): -4.014 -0.179 ----- -0.036 1.917 -0.080 RESID 35 (I): -4.315 0.530 ----- 1.014 0.584 0.341 RESID 36 (L): 3.747 0.329 ----- 0.405 2.146 0.382 RESID 37 (G): -3.605 ----- ----- 0.475 ----- 0.758 RESID 38 (R): -1.204 -0.254 ----- 2.441 1.501 0.612 RESID 39 (L): 6.569 ----- ----- ----- 1.637 0.502 RESID 40 (N): -4.253 ----- ----- -1.856 1.777 0.148 RESID 41 (S): -7.332 -0.130 ----- ----- -0.368 -0.078 RESID 42 (L): -1.203 -0.111 ----- -0.603 1.205 0.665 RESID 43 (G): -0.435 ----- ----- -0.128 ----- -0.304 RESID 44 (H): -5.766 0.225 ----- ----- ----- -0.733 RESID 45 (P): ----- 0.879 ----- 0.272 0.295 ----- RESID 46 (R): -3.791 0.707 ----- 1.115 6.502 0.598 RESID 47 (I): -9.340 1.677 ----- -1.396 3.056 0.584 RESID 48 (G): 1.086 ----- ----- 0.381 ----- 1.138 RESID 49 (L): 0.759 0.300 ----- 0.668 1.414 0.573 RESID 50 (T): -4.619 0.205 ----- ----- ----- 0.196 RESID 51 (V): ----- 0.033 ----- -0.217 -2.780 ----- RESID 52 (A): -1.490 ----- ----- ----- -0.561 0.115 RESID 53 (K): 5.072 0.094 ----- -0.431 -0.234 0.125 RESID 54 (K): 0.882 -0.383 ----- 1.473 0.502 0.108 RESID 55 (N): -2.651 0.186 ----- -0.733 0.177 -0.245 RESID 56 (V): 2.439 0.029 ----- 0.197 0.580 0.439 RESID 57 (R): -0.599 0.088 ----- 0.638 0.281 -0.111 RESID 58 (R): -0.882 0.116 ----- ----- ----- 0.179 RESID 60 (H): 3.410 0.068 ----- 2.553 1.430 -0.773 RESID 61 (E): -0.566 0.262 ----- 0.007 1.131 -1.330 RESID 62 (R): 0.969 -0.365 ----- 2.661 0.302 0.243 RESID 63 (N): -2.025 -0.185 ----- 0.678 -0.194 0.329 RESID 64 (R): 1.415 -0.137 ----- 1.143 0.804 0.268 RESID 65 (I): -1.114 -0.258 ----- 0.804 0.488 0.299 RESID 66 (K): 3.592 -0.416 ----- 1.809 0.328 0.209 RESID 67 (R): -0.879 -0.151 ----- 1.129 -0.170 0.699 RESID 68 (L): -2.140 -0.073 ----- -0.087 0.051 0.659 RESID 69 (T): 6.208 ----- ----- 1.580 ----- 0.278 RESID 70 (R): 2.922 ----- ----- 2.503 0.057 0.356 RESID 71 (E): -0.399 0.050 ----- 0.440 -0.448 0.526 RESID 72 (S): -2.483 0.102 ----- -0.550 0.237 0.405 RESID 73 (F): 3.105 -1.180 ----- ----- 0.549 -0.066 RESID 74 (R): 2.328 -0.499 ----- 2.618 -0.400 0.814 RESID 75 (L): -3.405 -0.338 ----- 1.213 -0.699 0.133 RESID 76 (R): -5.405 0.206 ----- 0.521 3.085 -1.232 RESID 77 (Q): 2.213 ----- ----- 2.199 0.747 -0.147 RESID 78 (H): -1.476 -0.118 ----- 0.879 -0.610 0.300 RESID 79 (E): 0.882 -0.095 ----- -1.486 0.223 -0.273 RESID 80 (L): 2.220 -0.416 ----- ----- ----- -0.533 RESID 81 (P): ----- -0.049 ----- -0.733 -0.206 ----- RESID 82 (A): -3.661 -0.654 ----- ----- -1.972 -0.131 RESID 83 (M): 2.694 -0.195 ----- -0.027 -0.880 -0.249 RESID 84 (D): 1.064 0.195 ----- 0.308 1.983 -0.073 RESID 85 (F): -1.605 0.984 ----- ----- 3.025 0.809 RESID 86 (V): -4.844 0.464 ----- -1.196 1.950 0.653 RESID 87 (V): -1.883 0.144 ----- -0.564 -0.534 0.789 RESID 88 (V): -0.732 -0.043 ----- 0.583 -0.118 0.262 RESID 89 (A): -3.083 -0.145 ----- ----- 0.350 -0.620 RESID 90 (K): -2.062 -0.150 ----- 0.958 -1.133 -0.348 RESID 91 (K): -1.116 -0.610 ----- 1.980 -0.010 -0.424 RESID 92 (G): 0.472 ----- ----- -0.169 ----- 0.283 RESID 93 (V): 0.529 -0.139 ----- -0.213 -1.198 0.900 RESID 94 (A): 1.397 -0.100 ----- ----- 0.210 -0.151 RESID 95 (D): -4.380 -0.210 ----- 1.121 -0.309 -0.375 RESID 96 (L): -0.222 0.076 ----- 0.013 -0.367 0.128 RESID 97 (D): 1.954 -0.008 ----- -0.976 -2.092 0.087 RESID 98 (N): -5.628 -0.234 ----- 0.558 -1.935 -0.195 RESID 99 (R): 0.863 -0.073 ----- 0.506 -0.964 0.377 RESID 100 (A): 0.913 -0.256 ----- 0.638 0.741 0.665 RESID 101 (L): 2.431 0.190 ----- 0.476 0.051 1.077 RESID 102 (S): 1.362 -0.067 ----- ----- -0.131 0.659 RESID 103 (E): 1.695 0.008 ----- 0.778 -0.026 0.897 RESID 104 (A): 0.810 -0.236 ----- 0.886 -0.686 0.297 RESID 105 (L): -4.052 -0.351 ----- 0.220 -0.445 0.559 RESID 106 (E): -0.552 0.194 ----- 0.961 0.004 0.016 RESID 107 (K): -2.734 -0.146 ----- 1.460 0.423 0.288 RESID 108 (L): 0.032 -0.108 ----- -0.781 0.688 -0.222 RESID 109 (W): -0.500 ----- ----- -0.741 1.033 0.549 RESID 110 (R): -0.764 0.379 ----- 0.149 -0.231 -0.215 RESID 111 (R): 2.331 0.153 ----- 0.380 -0.612 -0.148 RESID 112 (H): -0.832 0.125 ----- 2.379 1.658 0.276 RESID 113 (C): -0.604 0.702 ----- 2.498 -0.363 -0.212 RESID 114 (R): 1.590 0.166 ----- 0.720 0.369 0.350 RESID 115 (L): -0.030 0.009 ----- 0.049 0.217 1.024 RESID 116 (A): -1.792 0.306 ----- ----- 0.930 -0.015 RESID 117 (R): -0.116 0.041 ----- 1.642 1.006 0.229 RESID 118 (G): -0.417 ----- ----- 0.135 ----- 0.236 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 106 Average Difference: 0.707 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 108 Average Difference: -0.030 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 92 Average Difference: -0.588 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 100 Average Difference: -0.429 +/- 1.487 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 106 Average Difference: -0.146 +/- 0.554 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.572 0.619 RESID 3 (K): CB 32.966 32.966 33.314 -0.348 RESID 4 (L): N 125.667 125.667 129.939 -4.272 RESID 4 (L): HA 4.387 4.387 4.340 0.047 RESID 4 (L): CA 54.667 54.667 53.613 1.054 RESID 4 (L): CB 42.618 42.618 41.391 1.227 RESID 4 (L): H 8.498 8.498 8.877 -0.379 RESID 5 (A): N 126.419 126.419 121.619 4.800 RESID 5 (A): HA 4.371 4.371 4.249 0.122 RESID 5 (A): CB 19.337 19.337 20.485 -1.148 RESID 5 (A): H 8.435 8.435 7.710 0.725 RESID 6 (F): N 124.718 124.718 119.308 5.410 RESID 6 (F): H 8.714 8.714 7.445 1.269 RESID 7 (P): HA 4.236 4.236 4.384 -0.148 RESID 7 (P): CA 63.736 63.736 62.328 1.408 RESID 7 (P): CB 32.402 32.402 32.657 -0.255 RESID 8 (R): N 124.351 124.351 121.892 2.459 RESID 8 (R): HA 3.784 3.784 4.444 -0.660 RESID 8 (R): CA 59.972 59.972 56.703 3.268 RESID 8 (R): CB 30.256 30.256 28.930 1.326 RESID 8 (R): H 8.650 8.650 8.525 0.125 RESID 9 (E): N 117.015 117.015 124.816 -7.801 RESID 9 (E): HA 4.241 4.241 4.353 -0.112 RESID 9 (E): CA 58.536 58.536 56.820 1.716 RESID 9 (E): CB 28.286 28.286 30.015 -1.729 RESID 9 (E): H 9.522 9.522 8.501 1.021 RESID 10 (L): N 116.269 116.269 120.912 -4.643 RESID 10 (L): HA 4.682 4.682 4.410 0.272 RESID 10 (L): CA 54.324 54.324 55.871 -1.548 RESID 10 (L): CB 42.305 42.305 43.037 -0.732 RESID 10 (L): H 7.285 7.285 8.478 -1.193 RESID 11 (R): N 116.982 116.982 118.937 -1.955 RESID 11 (R): HA 5.045 5.045 4.476 0.569 RESID 11 (R): CA 55.671 55.671 55.329 0.342 RESID 11 (R): CB 32.827 32.827 32.620 0.207 RESID 11 (R): H 7.618 7.618 7.511 0.107 RESID 12 (L): N 119.127 119.127 119.234 -0.107 RESID 12 (L): HA 4.329 4.329 4.713 -0.384 RESID 12 (L): CA 54.115 54.115 53.937 0.178 RESID 12 (L): CB 41.683 41.683 43.309 -1.627 RESID 12 (L): H 7.289 7.289 8.261 -0.972 RESID 13 (L): N 123.181 123.181 122.831 0.350 RESID 13 (L): HA 4.747 4.747 4.763 -0.016 RESID 13 (L): CA 56.190 56.190 54.725 1.465 RESID 13 (L): CB 46.234 46.234 41.988 4.246 RESID 13 (L): H 8.816 8.816 8.379 0.437 RESID 14 (T): N 111.810 111.810 117.773 -5.963 RESID 14 (T): HA 5.104 5.104 4.802 0.302 RESID 14 (T): H 8.321 8.321 8.619 -0.298 RESID 16 (S): HA 4.282 4.282 4.611 -0.329 RESID 16 (S): CB 62.228 62.228 64.125 -1.897 RESID 17 (Q): N 122.336 122.336 129.139 -6.803 RESID 17 (Q): HA 4.078 4.078 3.971 0.107 RESID 17 (Q): CA 58.122 58.122 59.473 -1.351 RESID 17 (Q): CB 29.103 29.103 28.355 0.748 RESID 17 (Q): H 7.967 7.967 8.857 -0.890 RESID 18 (F): N 119.658 119.658 115.623 4.035 RESID 18 (F): CA 61.640 61.640 61.325 0.315 RESID 18 (F): CB 38.490 38.490 38.491 -0.001 RESID 18 (F): H 7.733 7.733 8.494 -0.761 RESID 19 (T): N 116.141 116.141 115.997 0.144 RESID 19 (T): HA 3.911 3.911 4.149 -0.238 RESID 19 (T): CA 67.058 67.058 65.702 1.356 RESID 19 (T): CB 68.790 68.790 68.863 -0.073 RESID 19 (T): H 8.622 8.622 7.717 0.905 RESID 20 (F): N 119.904 119.904 121.851 -1.947 RESID 20 (F): HA 4.149 4.149 4.553 -0.404 RESID 20 (F): CB 39.260 39.260 40.210 -0.950 RESID 20 (F): H 7.728 7.728 7.842 -0.114 RESID 21 (V): N 117.896 117.896 120.301 -2.405 RESID 21 (V): HA 3.082 3.082 3.793 -0.711 RESID 21 (V): CA 66.336 66.336 64.862 1.474 RESID 21 (V): CB 31.589 31.589 31.490 0.099 RESID 21 (V): H 6.861 6.861 8.707 -1.846 RESID 22 (F): N 114.352 114.352 119.153 -4.801 RESID 22 (F): HA 4.011 4.011 4.339 -0.328 RESID 22 (F): CB 38.585 38.585 39.321 -0.736 RESID 22 (F): H 7.653 7.653 7.986 -0.333 RESID 23 (Q): N 116.245 116.245 117.684 -1.439 RESID 23 (Q): HA 4.033 4.033 4.022 0.011 RESID 23 (Q): CA 58.415 58.415 57.806 0.609 RESID 23 (Q): CB 28.950 28.950 29.102 -0.152 RESID 23 (Q): H 7.928 7.928 7.571 0.357 RESID 24 (Q): N 114.087 114.087 116.395 -2.308 RESID 24 (Q): HA 4.425 4.425 4.682 -0.257 RESID 24 (Q): CA 54.691 54.691 53.625 1.066 RESID 24 (Q): CB 29.457 29.457 30.525 -1.068 RESID 24 (Q): H 6.731 6.731 7.983 -1.252 RESID 25 (P): HA 5.028 5.028 4.795 0.233 RESID 25 (P): CA 63.179 63.179 61.467 1.712 RESID 25 (P): CB 32.577 32.577 33.297 -0.721 RESID 26 (Q): N 120.107 120.107 119.156 0.951 RESID 26 (Q): CA 55.279 55.279 54.852 0.427 RESID 26 (Q): CB 30.556 30.556 28.728 1.828 RESID 26 (Q): H 9.622 9.622 8.714 0.908 RESID 27 (R): N 125.712 125.712 128.557 -2.845 RESID 27 (R): HA 5.220 5.220 4.339 0.881 RESID 27 (R): CA 56.125 56.125 55.411 0.714 RESID 27 (R): CB 34.641 34.641 28.912 5.729 RESID 27 (R): H 9.068 9.068 8.562 0.506 RESID 28 (A): N 123.402 123.402 129.585 -6.183 RESID 28 (A): HA 4.514 4.514 4.615 -0.101 RESID 28 (A): CB 21.919 21.919 20.502 1.417 RESID 28 (A): H 8.102 8.102 7.988 0.114 RESID 29 (G): N 109.532 109.532 110.663 -1.131 RESID 29 (G): CA 46.884 46.884 45.650 1.234 RESID 29 (G): H 8.572 8.572 8.148 0.424 RESID 30 (T): N 113.168 113.168 110.971 2.197 RESID 30 (T): HA 4.953 4.953 5.022 -0.069 RESID 30 (T): H 9.199 9.199 7.989 1.210 RESID 31 (P): HA 4.297 4.297 4.612 -0.315 RESID 31 (P): CA 65.511 65.511 64.329 1.182 RESID 31 (P): CB 30.983 30.983 32.201 -1.218 RESID 32 (Q): N 110.281 110.281 116.713 -6.432 RESID 32 (Q): HA 4.195 4.195 4.324 -0.129 RESID 32 (Q): CA 58.478 58.478 57.188 1.290 RESID 32 (Q): CB 28.996 28.996 29.753 -0.757 RESID 32 (Q): H 7.403 7.403 8.142 -0.739 RESID 33 (I): N 118.254 118.254 119.068 -0.814 RESID 33 (I): CA 60.240 60.240 59.664 0.576 RESID 33 (I): CB 42.791 42.791 39.604 3.187 RESID 33 (I): H 7.353 7.353 7.754 -0.401 RESID 34 (T): N 122.650 122.650 126.660 -4.010 RESID 34 (T): HA 4.946 4.946 4.765 0.181 RESID 34 (T): CA 61.792 61.792 61.753 0.039 RESID 34 (T): CB 71.752 71.752 69.391 2.361 RESID 34 (T): H 8.787 8.787 9.066 -0.279 RESID 35 (I): N 123.778 123.778 129.187 -5.409 RESID 35 (I): HA 5.161 5.161 4.300 0.861 RESID 35 (I): CA 61.713 61.713 61.232 0.481 RESID 35 (I): CB 40.043 40.043 37.966 2.077 RESID 35 (I): H 9.109 9.109 9.005 0.104 RESID 36 (L): N 132.558 132.558 129.169 3.389 RESID 36 (L): HA 5.634 5.634 5.106 0.528 RESID 36 (L): CA 53.244 53.244 53.429 -0.185 RESID 36 (L): CB 44.498 44.498 42.895 1.603 RESID 36 (L): H 9.500 9.500 9.074 0.426 RESID 37 (G): N 106.940 106.940 110.879 -3.939 RESID 37 (G): CA 45.258 45.258 43.992 1.266 RESID 37 (G): H 9.058 9.058 8.146 0.912 RESID 38 (R): N 121.378 121.378 122.493 -1.115 RESID 38 (R): HA 4.652 4.652 4.826 -0.174 RESID 38 (R): CA 56.285 56.285 55.623 0.662 RESID 38 (R): CB 35.176 35.176 34.527 0.649 RESID 38 (R): H 8.384 8.384 8.855 -0.471 RESID 39 (L): N 129.596 129.596 123.552 6.044 RESID 39 (L): CB 42.472 42.472 42.365 0.106 RESID 39 (L): H 9.030 9.030 8.395 0.635 RESID 40 (N): N 119.921 119.921 120.512 -0.591 RESID 40 (N): CA 51.546 51.546 51.744 -0.198 RESID 40 (N): CB 41.088 41.088 42.137 -1.049 RESID 40 (N): H 8.186 8.186 8.152 0.034 RESID 41 (S): N 112.600 112.600 116.760 -4.160 RESID 41 (S): HA 4.484 4.484 4.137 0.347 RESID 41 (S): CB 62.949 62.949 63.177 -0.228 RESID 41 (S): H 8.646 8.646 8.602 0.044 RESID 42 (L): N 120.612 120.612 123.114 -2.502 RESID 42 (L): HA 4.334 4.334 3.952 0.382 RESID 42 (L): CA 54.828 54.828 55.884 -1.056 RESID 42 (L): CB 43.713 43.713 42.194 1.519 RESID 42 (L): H 8.538 8.538 8.334 0.204 RESID 43 (G): N 105.922 105.922 106.581 -0.659 RESID 43 (G): CA 45.271 45.271 45.870 -0.599 RESID 43 (G): H 8.317 8.317 8.162 0.155 RESID 44 (H): N 114.144 114.144 118.902 -4.758 RESID 44 (H): HA 5.065 5.065 5.000 0.065 RESID 44 (H): H 7.145 7.145 8.138 -0.993 RESID 45 (P): HA 5.403 5.403 4.270 1.133 RESID 45 (P): CA 62.561 62.561 63.371 -0.810 RESID 45 (P): CB 33.097 33.097 30.683 2.414 RESID 46 (R): N 116.294 116.294 125.515 -9.221 RESID 46 (R): HA 5.156 5.156 4.350 0.806 RESID 46 (R): CA 56.154 56.154 53.549 2.605 RESID 46 (R): CB 37.970 37.970 29.088 8.882 RESID 46 (R): H 8.919 8.919 8.035 0.884 RESID 47 (I): N 117.069 117.069 125.794 -8.725 RESID 47 (I): HA 5.684 5.684 3.135 2.549 RESID 47 (I): CA 58.820 58.820 61.334 -2.514 RESID 47 (I): CB 41.712 41.712 37.976 3.736 RESID 47 (I): H 9.106 9.106 7.735 1.371 RESID 48 (G): N 116.903 116.903 118.399 -1.496 RESID 48 (G): CA 44.529 44.529 44.063 0.466 RESID 48 (G): H 9.276 9.276 8.486 0.790 RESID 49 (L): N 123.729 123.729 127.322 -3.593 RESID 49 (L): HA 5.441 5.441 4.831 0.610 RESID 49 (L): CA 54.362 54.362 54.572 -0.210 RESID 49 (L): CB 45.545 45.545 42.605 2.940 RESID 49 (L): H 8.957 8.957 7.610 1.347 RESID 50 (T): N 120.870 120.870 125.274 -4.404 RESID 50 (T): HA 4.616 4.616 4.600 0.016 RESID 50 (T): H 9.419 9.419 9.076 0.343 RESID 51 (V): HA 4.356 4.356 4.328 0.028 RESID 51 (V): CA 60.110 60.110 60.124 -0.014 RESID 51 (V): CB 32.291 32.291 34.401 -2.110 RESID 52 (A): N 129.415 129.415 128.637 0.778 RESID 52 (A): CB 19.312 19.312 21.930 -2.618 RESID 52 (A): H 9.046 9.046 8.654 0.392 RESID 53 (K): N 125.023 125.023 117.385 7.638 RESID 53 (K): HA 4.089 4.089 4.692 -0.603 RESID 53 (K): CA 58.735 58.735 56.989 1.746 RESID 53 (K): CB 32.096 32.096 32.297 -0.201 RESID 53 (K): H 8.811 8.811 8.446 0.365 RESID 54 (K): N 114.126 114.126 118.165 -4.039 RESID 54 (K): HA 4.041 4.041 4.368 -0.327 RESID 54 (K): CA 57.953 57.953 57.868 0.085 RESID 54 (K): CB 31.930 31.930 32.309 -0.379 RESID 54 (K): H 8.073 8.073 8.093 -0.020 RESID 55 (N): N 115.234 115.234 116.132 -0.898 RESID 55 (N): HA 4.858 4.858 4.761 0.097 RESID 55 (N): CA 53.777 53.777 53.753 0.024 RESID 55 (N): CB 39.529 39.529 39.840 -0.311 RESID 55 (N): H 7.434 7.434 8.171 -0.737 RESID 56 (V): N 121.000 121.000 121.750 -0.750 RESID 56 (V): HA 4.173 4.173 4.281 -0.108 RESID 56 (V): CA 61.761 61.761 61.284 0.477 RESID 56 (V): CB 33.033 33.033 32.535 0.498 RESID 56 (V): H 7.764 7.764 7.596 0.168 RESID 57 (R): N 125.781 125.781 128.261 -2.480 RESID 57 (R): HA 4.200 4.200 4.378 -0.178 RESID 57 (R): CA 58.646 58.646 55.777 2.869 RESID 57 (R): CB 31.004 31.004 29.154 1.850 RESID 57 (R): H 8.441 8.441 8.699 -0.258 RESID 58 (R): N 118.159 118.159 119.054 -0.895 RESID 58 (R): HA 4.594 4.594 4.460 0.134 RESID 58 (R): H 8.250 8.250 7.617 0.633 RESID 60 (H): N 116.957 116.957 116.411 0.546 RESID 60 (H): HA 4.435 4.435 4.405 0.030 RESID 60 (H): CA 59.605 59.605 59.223 0.382 RESID 60 (H): CB 29.947 29.947 28.911 1.036 RESID 60 (H): H 7.600 7.600 7.846 -0.246 RESID 61 (E): N 119.542 119.542 120.252 -0.710 RESID 61 (E): HA 4.429 4.429 4.053 0.376 RESID 61 (E): CA 57.628 57.628 59.812 -2.184 RESID 61 (E): CB 29.805 29.805 28.478 1.327 RESID 61 (E): H 6.702 6.702 9.112 -2.410 RESID 62 (R): N 120.227 120.227 119.200 1.027 RESID 62 (R): HA 3.733 3.733 3.962 -0.229 RESID 62 (R): CA 61.531 61.531 60.073 1.458 RESID 62 (R): CB 29.612 29.612 30.168 -0.556 RESID 62 (R): H 7.951 7.951 7.701 0.250 RESID 63 (N): N 116.757 116.757 117.514 -0.757 RESID 63 (N): HA 4.434 4.434 4.543 -0.109 RESID 63 (N): CA 56.208 56.208 56.198 0.010 RESID 63 (N): CB 37.825 37.825 38.253 -0.428 RESID 63 (N): H 8.365 8.365 7.706 0.659 RESID 64 (R): N 123.093 123.093 120.800 2.293 RESID 64 (R): HA 4.056 4.056 4.067 -0.011 RESID 64 (R): CA 60.138 60.138 59.634 0.504 RESID 64 (R): CB 30.832 30.832 30.072 0.760 RESID 64 (R): H 7.770 7.770 8.205 -0.435 RESID 65 (I): N 117.911 117.911 119.792 -1.881 RESID 65 (I): HA 3.525 3.525 3.842 -0.317 RESID 65 (I): CA 64.715 64.715 63.103 1.612 RESID 65 (I): CB 37.645 37.645 36.631 1.014 RESID 65 (I): H 8.121 8.121 7.942 0.179 RESID 66 (K): N 122.635 122.635 120.823 1.812 RESID 66 (K): HA 3.771 3.771 4.155 -0.384 RESID 66 (K): CA 60.935 60.935 59.844 1.091 RESID 66 (K): CB 32.424 32.424 32.312 0.112 RESID 66 (K): H 8.337 8.337 7.769 0.568 RESID 67 (R): N 119.137 119.137 120.035 -0.898 RESID 67 (R): HA 4.008 4.008 4.074 -0.066 RESID 67 (R): CA 59.989 59.989 59.414 0.575 RESID 67 (R): CB 30.035 30.035 30.223 -0.188 RESID 67 (R): H 8.257 8.257 8.361 -0.104 RESID 68 (L): N 119.084 119.084 120.386 -1.302 RESID 68 (L): HA 4.108 4.108 4.080 0.028 RESID 68 (L): CA 58.022 58.022 58.433 -0.411 RESID 68 (L): CB 41.602 41.602 41.329 0.273 RESID 68 (L): H 8.427 8.427 8.598 -0.171 RESID 69 (T): N 118.019 118.019 112.873 5.146 RESID 69 (T): CA 67.701 67.701 66.311 1.390 RESID 69 (T): H 8.433 8.433 8.081 0.352 RESID 70 (R): N 122.713 122.713 121.821 0.892 RESID 70 (R): CA 61.410 61.410 59.410 2.000 RESID 70 (R): CB 30.050 30.050 30.382 -0.332 RESID 70 (R): H 8.346 8.346 7.997 0.349 RESID 71 (E): N 118.890 118.890 117.137 1.753 RESID 71 (E): HA 4.266 4.266 4.278 -0.012 RESID 71 (E): CA 59.481 59.481 58.284 1.197 RESID 71 (E): CB 29.316 29.316 29.610 -0.294 RESID 71 (E): H 8.334 8.334 8.256 0.078 RESID 72 (S): N 114.922 114.922 114.935 -0.013 RESID 72 (S): HA 4.243 4.243 4.362 -0.119 RESID 72 (S): CA 61.292 61.292 61.230 0.062 RESID 72 (S): CB 63.065 63.065 63.800 -0.735 RESID 72 (S): H 8.205 8.205 7.562 0.643 RESID 73 (F): N 122.665 122.665 120.140 2.525 RESID 73 (F): HA 3.109 3.109 4.165 -1.056 RESID 73 (F): CB 39.535 39.535 38.972 0.563 RESID 73 (F): H 7.788 7.788 8.586 -0.798 RESID 74 (R): N 119.417 119.417 119.803 -0.386 RESID 74 (R): HA 3.897 3.897 4.267 -0.370 RESID 74 (R): CA 59.201 59.201 58.991 0.210 RESID 74 (R): CB 29.981 29.981 30.362 -0.381 RESID 74 (R): H 8.580 8.580 7.819 0.761 RESID 75 (L): N 117.144 117.144 117.980 -0.836 RESID 75 (L): HA 4.096 4.096 4.353 -0.257 RESID 75 (L): CA 57.217 57.217 55.130 2.087 RESID 75 (L): CB 42.788 42.788 41.293 1.495 RESID 75 (L): H 7.903 7.903 7.491 0.412 RESID 76 (R): N 113.888 113.888 117.267 -3.379 RESID 76 (R): HA 4.423 4.423 4.704 -0.281 RESID 76 (R): CA 54.487 54.487 53.654 0.833 RESID 76 (R): CB 31.867 31.867 29.620 2.247 RESID 76 (R): H 6.736 6.736 7.406 -0.670 RESID 77 (Q): N 120.009 120.009 119.617 0.392 RESID 77 (Q): CA 60.256 60.256 58.803 1.453 RESID 77 (Q): CB 28.588 28.588 28.237 0.351 RESID 77 (Q): H 7.273 7.273 7.626 -0.353 RESID 78 (H): N 114.954 114.954 115.650 -0.696 RESID 78 (H): HA 4.445 4.445 4.443 0.002 RESID 78 (H): CA 57.800 57.800 58.570 -0.770 RESID 78 (H): CB 29.402 29.402 30.098 -0.696 RESID 78 (H): H 8.389 8.389 8.616 -0.227 RESID 79 (E): N 118.231 118.231 118.184 0.047 RESID 79 (E): HA 4.407 4.407 4.218 0.189 RESID 79 (E): CA 55.392 55.392 56.572 -1.180 RESID 79 (E): CB 31.296 31.296 30.564 0.732 RESID 79 (E): H 7.717 7.717 7.799 -0.082 RESID 80 (L): N 119.751 119.751 123.614 -3.863 RESID 80 (L): HA 4.554 4.554 4.760 -0.206 RESID 80 (L): H 6.859 6.859 8.111 -1.252 RESID 81 (P): HA 4.571 4.571 4.385 0.186 RESID 81 (P): CA 61.725 61.725 62.994 -1.269 RESID 81 (P): CB 32.332 32.332 32.178 0.154 RESID 82 (A): N 122.525 122.525 127.232 -4.707 RESID 82 (A): HA 3.758 3.758 4.275 -0.517 RESID 82 (A): CB 15.908 15.908 18.552 -2.644 RESID 82 (A): H 8.425 8.425 8.447 -0.022 RESID 83 (M): N 122.963 122.963 118.566 4.397 RESID 83 (M): HA 4.387 4.387 4.878 -0.491 RESID 83 (M): CA 54.002 54.002 54.708 -0.706 RESID 83 (M): CB 35.655 35.655 36.394 -0.739 RESID 83 (M): H 7.851 7.851 7.851 0.000 RESID 84 (D): N 121.733 121.733 121.245 0.488 RESID 84 (D): HA 4.752 4.752 4.946 -0.194 RESID 84 (D): CA 53.638 53.638 54.949 -1.311 RESID 84 (D): CB 41.990 41.990 42.839 -0.849 RESID 84 (D): H 8.393 8.393 8.455 -0.062 RESID 85 (F): N 121.368 121.368 117.501 3.867 RESID 85 (F): HA 5.956 5.956 5.237 0.719 RESID 85 (F): CB 42.080 42.080 42.088 -0.008 RESID 85 (F): H 8.849 8.849 7.557 1.292 RESID 86 (V): N 120.431 120.431 120.420 0.011 RESID 86 (V): HA 4.616 4.616 4.614 0.002 RESID 86 (V): CA 60.874 60.874 59.611 1.263 RESID 86 (V): CB 34.882 34.882 35.594 -0.712 RESID 86 (V): H 9.407 9.407 9.098 0.309 RESID 87 (V): N 127.860 127.860 129.538 -1.678 RESID 87 (V): HA 4.617 4.617 4.581 0.036 RESID 87 (V): CA 61.420 61.420 61.270 0.150 RESID 87 (V): CB 32.122 32.122 32.931 -0.809 RESID 87 (V): H 8.843 8.843 8.921 -0.078 RESID 88 (V): N 128.150 128.150 128.696 -0.546 RESID 88 (V): HA 4.655 4.655 4.259 0.396 RESID 88 (V): CA 61.265 61.265 60.944 0.321 RESID 88 (V): CB 33.439 33.439 30.724 2.715 RESID 88 (V): H 9.538 9.538 9.168 0.370 RESID 89 (A): N 128.337 128.337 132.364 -4.027 RESID 89 (A): HA 4.604 4.604 5.008 -0.404 RESID 89 (A): CB 20.871 20.871 20.357 0.514 RESID 89 (A): H 8.170 8.170 8.094 0.076 RESID 90 (K): N 123.110 123.110 124.434 -1.324 RESID 90 (K): HA 4.477 4.477 4.604 -0.127 RESID 90 (K): CA 55.110 55.110 54.954 0.156 RESID 90 (K): CB 33.455 33.455 34.134 -0.679 RESID 90 (K): H 8.231 8.231 8.734 -0.503 RESID 91 (K): N 119.291 119.291 120.804 -1.513 RESID 91 (K): HA 4.048 4.048 4.091 -0.043 RESID 91 (K): CA 59.171 59.171 57.148 2.023 RESID 91 (K): CB 32.219 32.219 31.143 1.075 RESID 91 (K): H 8.162 8.162 8.589 -0.427 RESID 92 (G): N 112.991 112.991 114.296 -1.305 RESID 92 (G): CA 45.136 45.136 45.136 -0.000 RESID 92 (G): H 8.783 8.783 8.430 0.353 RESID 93 (V): N 122.937 122.937 122.934 0.003 RESID 93 (V): HA 3.730 3.730 3.881 -0.151 RESID 93 (V): CA 64.911 64.911 65.439 -0.528 RESID 93 (V): CB 29.998 29.998 31.210 -1.212 RESID 93 (V): H 8.363 8.363 7.527 0.836 RESID 94 (A): N 119.882 119.882 120.189 -0.307 RESID 94 (A): HA 4.096 4.096 4.122 -0.026 RESID 94 (A): CB 18.669 18.669 18.470 0.199 RESID 94 (A): H 7.960 7.960 8.349 -0.389 RESID 95 (D): N 114.705 114.705 118.286 -3.581 RESID 95 (D): HA 4.492 4.492 4.567 -0.075 RESID 95 (D): CA 54.861 54.861 55.080 -0.219 RESID 95 (D): CB 40.883 40.883 41.466 -0.583 RESID 95 (D): H 7.360 7.360 7.726 -0.366 RESID 96 (L): N 120.424 120.424 121.876 -1.452 RESID 96 (L): HA 4.458 4.458 4.289 0.169 RESID 96 (L): CA 54.357 54.357 55.180 -0.823 RESID 96 (L): CB 42.433 42.433 41.610 0.823 RESID 96 (L): H 7.389 7.389 7.394 -0.005 RESID 97 (D): N 123.018 123.018 124.762 -1.744 RESID 97 (D): HA 4.530 4.530 4.812 -0.282 RESID 97 (D): CA 52.835 52.835 52.949 -0.114 RESID 97 (D): CB 40.502 40.502 43.084 -2.582 RESID 97 (D): H 8.473 8.473 8.360 0.113 RESID 98 (N): N 117.692 117.692 119.110 -1.418 RESID 98 (N): HA 4.136 4.136 4.315 -0.179 RESID 98 (N): CA 56.865 56.865 57.011 -0.146 RESID 98 (N): CB 36.940 36.940 38.535 -1.595 RESID 98 (N): H 8.651 8.651 8.716 -0.065 RESID 99 (R): N 120.819 120.819 119.076 1.743 RESID 99 (R): HA 4.053 4.053 4.230 -0.177 RESID 99 (R): CA 59.498 59.498 58.423 1.075 RESID 99 (R): CB 29.317 29.317 29.596 -0.279 RESID 99 (R): H 8.191 8.191 8.275 -0.084 RESID 100 (A): N 122.928 122.928 121.671 1.257 RESID 100 (A): HA 4.151 4.151 4.193 -0.042 RESID 100 (A): CA 55.049 55.049 54.891 0.158 RESID 100 (A): CB 18.997 18.997 18.106 0.891 RESID 100 (A): H 8.524 8.524 8.179 0.345 RESID 101 (L): N 120.795 120.795 114.877 5.918 RESID 101 (L): HA 4.098 4.098 4.169 -0.071 RESID 101 (L): CA 58.235 58.235 57.773 0.462 RESID 101 (L): CB 41.509 41.509 40.920 0.589 RESID 101 (L): H 8.961 8.961 8.440 0.521 RESID 102 (S): N 115.314 115.314 116.354 -1.040 RESID 102 (S): HA 4.123 4.123 4.269 -0.146 RESID 102 (S): CB 62.761 62.761 62.944 -0.183 RESID 102 (S): H 8.459 8.459 7.614 0.845 RESID 103 (E): N 122.468 122.468 120.839 1.629 RESID 103 (E): HA 4.130 4.130 4.213 -0.083 RESID 103 (E): CA 59.468 59.468 58.219 1.249 RESID 103 (E): CB 29.528 29.528 29.359 0.169 RESID 103 (E): H 8.492 8.492 7.835 0.657 RESID 104 (A): N 123.159 123.159 122.090 1.069 RESID 104 (A): HA 4.090 4.090 4.344 -0.254 RESID 104 (A): CA 55.242 55.242 54.530 0.712 RESID 104 (A): CB 17.827 17.827 18.730 -0.903 RESID 104 (A): H 8.074 8.074 8.140 -0.066 RESID 105 (L): N 116.602 116.602 120.505 -3.903 RESID 105 (L): HA 3.552 3.552 4.005 -0.454 RESID 105 (L): CA 58.404 58.404 57.995 0.409 RESID 105 (L): CB 41.619 41.619 41.538 0.081 RESID 105 (L): H 8.318 8.318 7.653 0.665 RESID 106 (E): N 117.564 117.564 117.519 0.045 RESID 106 (E): HA 4.232 4.232 4.345 -0.113 RESID 106 (E): CA 60.416 60.416 59.699 0.717 RESID 106 (E): CB 28.925 28.925 28.892 0.033 RESID 106 (E): H 8.009 8.009 8.045 -0.036 RESID 107 (K): N 117.286 117.286 119.478 -2.192 RESID 107 (K): HA 3.974 3.974 4.168 -0.194 RESID 107 (K): CA 59.907 59.907 58.599 1.308 RESID 107 (K): CB 32.381 32.381 31.903 0.478 RESID 107 (K): H 7.787 7.787 7.387 0.400 RESID 108 (L): N 120.504 120.504 117.635 2.869 RESID 108 (L): HA 3.979 3.979 4.348 -0.369 RESID 108 (L): CA 57.817 57.817 58.056 -0.238 RESID 108 (L): CB 42.300 42.300 41.039 1.261 RESID 108 (L): H 7.875 7.875 7.492 0.383 RESID 109 (W): N 120.547 120.547 122.696 -2.149 RESID 109 (W): CA 59.887 59.887 60.945 -1.058 RESID 109 (W): CB 30.763 30.763 29.188 1.575 RESID 109 (W): H 9.048 9.048 8.637 0.411 RESID 110 (R): N 117.678 117.678 118.357 -0.679 RESID 110 (R): HA 4.074 4.074 3.366 0.708 RESID 110 (R): CA 60.243 60.243 59.075 1.168 RESID 110 (R): CB 29.641 29.641 29.642 -0.000 RESID 110 (R): H 8.425 8.425 7.693 0.732 RESID 111 (R): N 121.156 121.156 119.714 1.442 RESID 111 (R): HA 4.175 4.175 4.029 0.146 RESID 111 (R): CA 59.068 59.068 58.534 0.534 RESID 111 (R): CB 29.070 29.070 29.664 -0.594 RESID 111 (R): H 8.100 8.100 7.991 0.109 RESID 112 (H): N 118.118 118.118 115.365 2.753 RESID 112 (H): HA 4.303 4.303 4.633 -0.330 RESID 112 (H): CA 61.535 61.535 58.742 2.793 RESID 112 (H): CB 31.917 31.917 31.142 0.775 RESID 112 (H): H 8.250 8.250 7.679 0.571 RESID 113 (C): N 117.579 117.579 119.012 -1.433 RESID 113 (C): HA 4.264 4.264 4.102 0.162 RESID 113 (C): CA 64.136 64.136 62.271 1.865 RESID 113 (C): CB 26.785 26.785 27.610 -0.825 RESID 113 (C): H 8.181 8.181 8.379 -0.198 RESID 114 (R): N 120.172 120.172 117.461 2.711 RESID 114 (R): HA 4.147 4.147 4.430 -0.283 RESID 114 (R): CA 59.050 59.050 55.377 3.673 RESID 114 (R): CB 29.818 29.818 30.036 -0.218 RESID 114 (R): H 7.870 7.870 7.823 0.047 RESID 115 (L): N 120.720 120.720 119.405 1.315 RESID 115 (L): HA 4.117 4.117 4.504 -0.387 RESID 115 (L): CA 57.362 57.362 56.111 1.251 RESID 115 (L): CB 41.902 41.902 43.641 -1.739 RESID 115 (L): H 8.690 8.690 7.638 1.052 RESID 116 (A): N 119.118 119.118 123.061 -3.943 RESID 116 (A): HA 4.367 4.367 4.419 -0.052 RESID 116 (A): CB 19.088 19.088 18.643 0.445 RESID 116 (A): H 7.751 7.751 8.047 -0.296 RESID 117 (R): N 117.010 117.010 115.339 1.671 RESID 117 (R): HA 4.388 4.388 4.332 0.056 RESID 117 (R): CA 57.046 57.046 55.461 1.585 RESID 117 (R): CB 30.858 30.858 29.846 1.012 RESID 117 (R): H 7.602 7.602 8.157 -0.555 RESID 118 (G): N 108.836 108.836 109.380 -0.544 RESID 118 (G): CA 45.566 45.566 45.250 0.316 RESID 118 (G): H 8.087 8.087 7.594 0.493 N HA C CA CB H RESID 4 (L): -4.272 0.047 ----- 1.054 1.227 -0.379 RESID 5 (A): 4.800 0.122 ----- ----- -1.148 0.725 RESID 6 (F): 5.410 ----- ----- ----- ----- 1.269 RESID 7 (P): ----- -0.148 ----- 1.408 -0.255 ----- RESID 8 (R): 2.459 -0.660 ----- 3.268 1.326 0.125 RESID 9 (E): -7.801 -0.112 ----- 1.716 -1.729 1.021 RESID 10 (L): -4.643 0.272 ----- -1.548 -0.732 -1.193 RESID 11 (R): -1.955 0.569 ----- 0.342 0.207 0.107 RESID 12 (L): -0.107 -0.384 ----- 0.178 -1.627 -0.972 RESID 13 (L): 0.350 -0.016 ----- 1.465 4.246 0.437 RESID 14 (T): -5.963 0.302 ----- ----- ----- -0.298 RESID 16 (S): ----- -0.329 ----- ----- -1.897 ----- RESID 17 (Q): -6.803 0.107 ----- -1.351 0.748 -0.890 RESID 18 (F): 4.035 ----- ----- 0.315 -0.001 -0.761 RESID 19 (T): 0.144 -0.238 ----- 1.356 -0.073 0.905 RESID 20 (F): -1.947 -0.404 ----- ----- -0.950 -0.114 RESID 21 (V): -2.405 -0.711 ----- 1.474 0.099 -1.846 RESID 22 (F): -4.801 -0.328 ----- ----- -0.736 -0.333 RESID 23 (Q): -1.439 0.011 ----- 0.609 -0.152 0.357 RESID 24 (Q): -2.308 -0.257 ----- 1.066 -1.068 -1.252 RESID 25 (P): ----- 0.233 ----- 1.712 -0.721 ----- RESID 26 (Q): 0.951 ----- ----- 0.427 1.828 0.908 RESID 27 (R): -2.845 0.881 ----- 0.714 5.729 0.506 RESID 28 (A): -6.183 -0.101 ----- ----- 1.417 0.114 RESID 29 (G): -1.131 ----- ----- 1.234 ----- 0.424 RESID 30 (T): 2.197 -0.069 ----- ----- ----- 1.210 RESID 31 (P): ----- -0.315 ----- 1.182 -1.218 ----- RESID 32 (Q): -6.432 -0.129 ----- 1.290 -0.757 -0.739 RESID 33 (I): -0.814 ----- ----- 0.576 3.187 -0.401 RESID 34 (T): -4.010 0.181 ----- 0.039 2.361 -0.279 RESID 35 (I): -5.409 0.861 ----- 0.481 2.077 0.104 RESID 36 (L): 3.389 0.528 ----- -0.185 1.603 0.426 RESID 37 (G): -3.939 ----- ----- 1.266 ----- 0.912 RESID 38 (R): -1.115 -0.174 ----- 0.662 0.649 -0.471 RESID 39 (L): 6.044 ----- ----- ----- 0.106 0.635 RESID 40 (N): -0.591 ----- ----- -0.198 -1.049 0.034 RESID 41 (S): -4.160 0.347 ----- ----- -0.228 0.044 RESID 42 (L): -2.502 0.382 ----- -1.056 1.519 0.204 RESID 43 (G): -0.659 ----- ----- -0.599 ----- 0.155 RESID 44 (H): -4.758 0.065 ----- ----- ----- -0.993 RESID 45 (P): ----- 1.133 ----- -0.810 2.414 ----- RESID 46 (R): -9.221 0.806 ----- 2.605 8.882 0.884 RESID 47 (I): -8.725 2.549 ----- -2.514 3.736 1.371 RESID 48 (G): -1.496 ----- ----- 0.466 ----- 0.790 RESID 49 (L): -3.593 0.610 ----- -0.210 2.940 1.347 RESID 50 (T): -4.404 0.016 ----- ----- ----- 0.343 RESID 51 (V): ----- 0.028 ----- -0.014 -2.110 ----- RESID 52 (A): 0.778 ----- ----- ----- -2.618 0.392 RESID 53 (K): 7.638 -0.603 ----- 1.746 -0.201 0.365 RESID 54 (K): -4.039 -0.327 ----- 0.085 -0.379 -0.020 RESID 55 (N): -0.898 0.097 ----- 0.024 -0.311 -0.737 RESID 56 (V): -0.750 -0.108 ----- 0.477 0.498 0.168 RESID 57 (R): -2.480 -0.178 ----- 2.869 1.850 -0.258 RESID 58 (R): -0.895 0.134 ----- ----- ----- 0.633 RESID 60 (H): 0.546 0.030 ----- 0.382 1.036 -0.246 RESID 61 (E): -0.710 0.376 ----- -2.184 1.327 -2.410 RESID 62 (R): 1.027 -0.229 ----- 1.458 -0.556 0.250 RESID 63 (N): -0.757 -0.109 ----- 0.010 -0.428 0.659 RESID 64 (R): 2.293 -0.011 ----- 0.504 0.760 -0.435 RESID 65 (I): -1.881 -0.317 ----- 1.612 1.014 0.179 RESID 66 (K): 1.812 -0.384 ----- 1.091 0.112 0.568 RESID 67 (R): -0.898 -0.066 ----- 0.575 -0.188 -0.104 RESID 68 (L): -1.302 0.028 ----- -0.411 0.273 -0.171 RESID 69 (T): 5.146 ----- ----- 1.390 ----- 0.352 RESID 70 (R): 0.892 ----- ----- 2.000 -0.332 0.349 RESID 71 (E): 1.753 -0.012 ----- 1.197 -0.294 0.078 RESID 72 (S): -0.013 -0.119 ----- 0.062 -0.735 0.643 RESID 73 (F): 2.525 -1.056 ----- ----- 0.563 -0.798 RESID 74 (R): -0.386 -0.370 ----- 0.210 -0.381 0.761 RESID 75 (L): -0.836 -0.257 ----- 2.087 1.495 0.412 RESID 76 (R): -3.379 -0.281 ----- 0.833 2.247 -0.670 RESID 77 (Q): 0.392 ----- ----- 1.453 0.351 -0.353 RESID 78 (H): -0.696 0.002 ----- -0.770 -0.696 -0.227 RESID 79 (E): 0.047 0.189 ----- -1.180 0.732 -0.082 RESID 80 (L): -3.863 -0.206 ----- ----- ----- -1.252 RESID 81 (P): ----- 0.186 ----- -1.269 0.154 ----- RESID 82 (A): -4.707 -0.517 ----- ----- -2.644 -0.022 RESID 83 (M): 4.397 -0.491 ----- -0.706 -0.739 0.000 RESID 84 (D): 0.488 -0.194 ----- -1.311 -0.849 -0.062 RESID 85 (F): 3.867 0.719 ----- ----- -0.008 1.292 RESID 86 (V): 0.011 0.002 ----- 1.263 -0.712 0.309 RESID 87 (V): -1.678 0.036 ----- 0.150 -0.809 -0.078 RESID 88 (V): -0.546 0.396 ----- 0.321 2.715 0.370 RESID 89 (A): -4.027 -0.404 ----- ----- 0.514 0.076 RESID 90 (K): -1.324 -0.127 ----- 0.156 -0.679 -0.503 RESID 91 (K): -1.513 -0.043 ----- 2.023 1.075 -0.427 RESID 92 (G): -1.305 ----- ----- -0.000 ----- 0.353 RESID 93 (V): 0.003 -0.151 ----- -0.528 -1.212 0.836 RESID 94 (A): -0.307 -0.026 ----- ----- 0.199 -0.389 RESID 95 (D): -3.581 -0.075 ----- -0.219 -0.583 -0.366 RESID 96 (L): -1.452 0.169 ----- -0.823 0.823 -0.005 RESID 97 (D): -1.744 -0.282 ----- -0.114 -2.582 0.113 RESID 98 (N): -1.418 -0.179 ----- -0.146 -1.595 -0.065 RESID 99 (R): 1.743 -0.177 ----- 1.075 -0.279 -0.084 RESID 100 (A): 1.257 -0.042 ----- 0.158 0.891 0.345 RESID 101 (L): 5.918 -0.071 ----- 0.462 0.589 0.521 RESID 102 (S): -1.040 -0.146 ----- ----- -0.183 0.845 RESID 103 (E): 1.629 -0.083 ----- 1.249 0.169 0.657 RESID 104 (A): 1.069 -0.254 ----- 0.712 -0.903 -0.066 RESID 105 (L): -3.903 -0.454 ----- 0.409 0.081 0.665 RESID 106 (E): 0.045 -0.113 ----- 0.717 0.033 -0.036 RESID 107 (K): -2.192 -0.194 ----- 1.308 0.478 0.400 RESID 108 (L): 2.869 -0.369 ----- -0.238 1.261 0.383 RESID 109 (W): -2.149 ----- ----- -1.058 1.575 0.411 RESID 110 (R): -0.679 0.708 ----- 1.168 -0.000 0.732 RESID 111 (R): 1.442 0.146 ----- 0.534 -0.594 0.109 RESID 112 (H): 2.753 -0.330 ----- 2.793 0.775 0.571 RESID 113 (C): -1.433 0.162 ----- 1.865 -0.825 -0.198 RESID 114 (R): 2.711 -0.283 ----- 3.673 -0.218 0.047 RESID 115 (L): 1.315 -0.387 ----- 1.251 -1.739 1.052 RESID 116 (A): -3.943 -0.052 ----- ----- 0.445 -0.296 RESID 117 (R): 1.671 0.056 ----- 1.585 1.012 -0.555 RESID 118 (G): -0.544 ----- ----- 0.316 ----- 0.493 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 106 Average Difference: 0.867 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 108 Average Difference: -0.000 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 92 Average Difference: -0.558 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.683 ppm Count: 100 Average Difference: -0.303 +/- 1.663 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 106 Average Difference: -0.093 +/- 0.655 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 57.282 -1.091 RESID 3 (K): CB 32.966 32.966 31.175 1.790 RESID 4 (L): N 125.667 125.667 122.198 3.469 RESID 4 (L): HA 4.387 4.387 4.457 -0.070 RESID 4 (L): CA 54.667 54.667 55.820 -1.153 RESID 4 (L): CB 42.618 42.618 43.213 -0.595 RESID 4 (L): H 8.498 8.498 8.516 -0.018 RESID 5 (A): N 126.419 126.419 122.421 3.998 RESID 5 (A): HA 4.371 4.371 4.357 0.014 RESID 5 (A): CB 19.337 19.337 19.354 -0.017 RESID 5 (A): H 8.435 8.435 7.773 0.662 RESID 6 (F): N 124.718 124.718 121.337 3.381 RESID 6 (F): H 8.714 8.714 8.051 0.663 RESID 7 (P): HA 4.236 4.236 4.319 -0.083 RESID 7 (P): CA 63.736 63.736 64.106 -0.370 RESID 7 (P): CB 32.402 32.402 31.661 0.741 RESID 8 (R): N 124.351 124.351 118.885 5.466 RESID 8 (R): HA 3.784 3.784 4.203 -0.419 RESID 8 (R): CA 59.972 59.972 59.525 0.447 RESID 8 (R): CB 30.256 30.256 29.995 0.261 RESID 8 (R): H 8.650 8.650 8.774 -0.124 RESID 9 (E): N 117.015 117.015 120.531 -3.516 RESID 9 (E): HA 4.241 4.241 4.218 0.023 RESID 9 (E): CA 58.536 58.536 58.786 -0.250 RESID 9 (E): CB 28.286 28.286 29.141 -0.855 RESID 9 (E): H 9.522 9.522 7.998 1.524 RESID 10 (L): N 116.269 116.269 117.765 -1.496 RESID 10 (L): HA 4.682 4.682 4.552 0.130 RESID 10 (L): CA 54.324 54.324 53.672 0.652 RESID 10 (L): CB 42.305 42.305 42.774 -0.469 RESID 10 (L): H 7.285 7.285 7.426 -0.141 RESID 11 (R): N 116.982 116.982 118.502 -1.520 RESID 11 (R): HA 5.045 5.045 4.011 1.034 RESID 11 (R): CA 55.671 55.671 56.840 -1.169 RESID 11 (R): CB 32.827 32.827 27.942 4.885 RESID 11 (R): H 7.618 7.618 7.841 -0.223 RESID 12 (L): N 119.127 119.127 119.215 -0.088 RESID 12 (L): HA 4.329 4.329 4.518 -0.189 RESID 12 (L): CA 54.115 54.115 54.048 0.067 RESID 12 (L): CB 41.683 41.683 43.312 -1.629 RESID 12 (L): H 7.289 7.289 8.206 -0.917 RESID 13 (L): N 123.181 123.181 121.072 2.109 RESID 13 (L): HA 4.747 4.747 4.646 0.101 RESID 13 (L): CA 56.190 56.190 54.019 2.171 RESID 13 (L): CB 46.234 46.234 43.458 2.776 RESID 13 (L): H 8.816 8.816 8.121 0.695 RESID 14 (T): N 111.810 111.810 116.471 -4.661 RESID 14 (T): HA 5.104 5.104 4.561 0.543 RESID 14 (T): H 8.321 8.321 8.193 0.128 RESID 16 (S): HA 4.282 4.282 4.418 -0.136 RESID 16 (S): CB 62.228 62.228 63.357 -1.129 RESID 17 (Q): N 122.336 122.336 127.334 -4.998 RESID 17 (Q): HA 4.078 4.078 4.006 0.072 RESID 17 (Q): CA 58.122 58.122 58.694 -0.572 RESID 17 (Q): CB 29.103 29.103 28.699 0.404 RESID 17 (Q): H 7.967 7.967 8.978 -1.011 RESID 18 (F): N 119.658 119.658 120.371 -0.713 RESID 18 (F): CA 61.640 61.640 61.898 -0.258 RESID 18 (F): CB 38.490 38.490 38.774 -0.284 RESID 18 (F): H 7.733 7.733 8.350 -0.617 RESID 19 (T): N 116.141 116.141 115.566 0.575 RESID 19 (T): HA 3.911 3.911 4.062 -0.151 RESID 19 (T): CA 67.058 67.058 66.591 0.466 RESID 19 (T): CB 68.790 68.790 68.493 0.297 RESID 19 (T): H 8.622 8.622 7.763 0.859 RESID 20 (F): N 119.904 119.904 121.621 -1.717 RESID 20 (F): HA 4.149 4.149 4.393 -0.244 RESID 20 (F): CB 39.260 39.260 39.885 -0.625 RESID 20 (F): H 7.728 7.728 7.858 -0.130 RESID 21 (V): N 117.896 117.896 116.179 1.717 RESID 21 (V): HA 3.082 3.082 3.822 -0.740 RESID 21 (V): CA 66.336 66.336 64.784 1.552 RESID 21 (V): CB 31.589 31.589 31.303 0.286 RESID 21 (V): H 6.861 6.861 8.212 -1.351 RESID 22 (F): N 114.352 114.352 118.128 -3.776 RESID 22 (F): HA 4.011 4.011 4.209 -0.198 RESID 22 (F): CB 38.585 38.585 39.112 -0.527 RESID 22 (F): H 7.653 7.653 7.888 -0.235 RESID 23 (Q): N 116.245 116.245 118.290 -2.045 RESID 23 (Q): HA 4.033 4.033 3.938 0.095 RESID 23 (Q): CA 58.415 58.415 57.861 0.554 RESID 23 (Q): CB 28.950 28.950 28.957 -0.007 RESID 23 (Q): H 7.928 7.928 7.323 0.605 RESID 24 (Q): N 114.087 114.087 116.199 -2.112 RESID 24 (Q): HA 4.425 4.425 4.599 -0.174 RESID 24 (Q): CA 54.691 54.691 53.492 1.199 RESID 24 (Q): CB 29.457 29.457 30.635 -1.178 RESID 24 (Q): H 6.731 6.731 7.782 -1.051 RESID 25 (P): HA 5.028 5.028 4.873 0.155 RESID 25 (P): CA 63.179 63.179 61.791 1.388 RESID 25 (P): CB 32.577 32.577 33.546 -0.969 RESID 26 (Q): N 120.107 120.107 119.522 0.585 RESID 26 (Q): CA 55.279 55.279 54.161 1.118 RESID 26 (Q): CB 30.556 30.556 27.929 2.627 RESID 26 (Q): H 9.622 9.622 8.383 1.239 RESID 27 (R): N 125.712 125.712 127.635 -1.923 RESID 27 (R): HA 5.220 5.220 4.291 0.929 RESID 27 (R): CA 56.125 56.125 55.627 0.498 RESID 27 (R): CB 34.641 34.641 29.378 5.263 RESID 27 (R): H 9.068 9.068 8.427 0.641 RESID 28 (A): N 123.402 123.402 130.588 -7.186 RESID 28 (A): HA 4.514 4.514 4.692 -0.178 RESID 28 (A): CB 21.919 21.919 21.073 0.846 RESID 28 (A): H 8.102 8.102 8.038 0.064 RESID 29 (G): N 109.532 109.532 110.432 -0.900 RESID 29 (G): CA 46.884 46.884 44.991 1.893 RESID 29 (G): H 8.572 8.572 8.159 0.413 RESID 30 (T): N 113.168 113.168 112.974 0.194 RESID 30 (T): HA 4.953 4.953 4.879 0.074 RESID 30 (T): H 9.199 9.199 8.148 1.051 RESID 31 (P): HA 4.297 4.297 4.289 0.008 RESID 31 (P): CA 65.511 65.511 65.617 -0.106 RESID 31 (P): CB 30.983 30.983 32.073 -1.090 RESID 32 (Q): N 110.281 110.281 116.401 -6.120 RESID 32 (Q): HA 4.195 4.195 4.152 0.043 RESID 32 (Q): CA 58.478 58.478 58.749 -0.271 RESID 32 (Q): CB 28.996 28.996 28.870 0.126 RESID 32 (Q): H 7.403 7.403 8.580 -1.177 RESID 33 (I): N 118.254 118.254 118.309 -0.055 RESID 33 (I): CA 60.240 60.240 59.793 0.447 RESID 33 (I): CB 42.791 42.791 38.762 4.029 RESID 33 (I): H 7.353 7.353 7.315 0.038 RESID 34 (T): N 122.650 122.650 127.096 -4.446 RESID 34 (T): HA 4.946 4.946 4.652 0.294 RESID 34 (T): CA 61.792 61.792 61.823 -0.031 RESID 34 (T): CB 71.752 71.752 69.094 2.658 RESID 34 (T): H 8.787 8.787 8.841 -0.054 RESID 35 (I): N 123.778 123.778 129.152 -5.374 RESID 35 (I): HA 5.161 5.161 4.434 0.727 RESID 35 (I): CA 61.713 61.713 61.532 0.181 RESID 35 (I): CB 40.043 40.043 38.006 2.037 RESID 35 (I): H 9.109 9.109 8.650 0.459 RESID 36 (L): N 132.558 132.558 128.540 4.018 RESID 36 (L): HA 5.634 5.634 4.867 0.767 RESID 36 (L): CA 53.244 53.244 53.700 -0.456 RESID 36 (L): CB 44.498 44.498 44.745 -0.246 RESID 36 (L): H 9.500 9.500 8.975 0.525 RESID 37 (G): N 106.940 106.940 108.272 -1.332 RESID 37 (G): CA 45.258 45.258 44.762 0.496 RESID 37 (G): H 9.058 9.058 8.261 0.797 RESID 38 (R): N 121.378 121.378 122.842 -1.464 RESID 38 (R): HA 4.652 4.652 4.587 0.065 RESID 38 (R): CA 56.285 56.285 55.412 0.873 RESID 38 (R): CB 35.176 35.176 33.721 1.455 RESID 38 (R): H 8.384 8.384 8.367 0.017 RESID 39 (L): N 129.596 129.596 125.270 4.326 RESID 39 (L): CB 42.472 42.472 41.832 0.640 RESID 39 (L): H 9.030 9.030 8.508 0.522 RESID 40 (N): N 119.921 119.921 122.356 -2.435 RESID 40 (N): CA 51.546 51.546 51.446 0.100 RESID 40 (N): CB 41.088 41.088 40.850 0.238 RESID 40 (N): H 8.186 8.186 8.178 0.008 RESID 41 (S): N 112.600 112.600 117.383 -4.783 RESID 41 (S): HA 4.484 4.484 4.430 0.054 RESID 41 (S): CB 62.949 62.949 61.497 1.452 RESID 41 (S): H 8.646 8.646 8.398 0.248 RESID 42 (L): N 120.612 120.612 126.961 -6.349 RESID 42 (L): HA 4.334 4.334 4.600 -0.266 RESID 42 (L): CA 54.828 54.828 54.743 0.085 RESID 42 (L): CB 43.713 43.713 42.879 0.834 RESID 42 (L): H 8.538 8.538 8.110 0.428 RESID 43 (G): N 105.922 105.922 106.601 -0.679 RESID 43 (G): CA 45.271 45.271 45.778 -0.506 RESID 43 (G): H 8.317 8.317 8.332 -0.015 RESID 44 (H): N 114.144 114.144 117.940 -3.796 RESID 44 (H): HA 5.065 5.065 4.747 0.318 RESID 44 (H): H 7.145 7.145 7.652 -0.507 RESID 45 (P): HA 5.403 5.403 4.531 0.872 RESID 45 (P): CA 62.561 62.561 63.103 -0.542 RESID 45 (P): CB 33.097 33.097 31.389 1.708 RESID 46 (R): N 116.294 116.294 124.873 -8.579 RESID 46 (R): HA 5.156 5.156 4.610 0.546 RESID 46 (R): CA 56.154 56.154 55.021 1.133 RESID 46 (R): CB 37.970 37.970 34.329 3.641 RESID 46 (R): H 8.919 8.919 8.047 0.872 RESID 47 (I): N 117.069 117.069 125.969 -8.900 RESID 47 (I): HA 5.684 5.684 4.083 1.601 RESID 47 (I): CA 58.820 58.820 60.513 -1.693 RESID 47 (I): CB 41.712 41.712 39.004 2.708 RESID 47 (I): H 9.106 9.106 8.773 0.334 RESID 48 (G): N 116.903 116.903 118.189 -1.286 RESID 48 (G): CA 44.529 44.529 44.181 0.348 RESID 48 (G): H 9.276 9.276 8.608 0.668 RESID 49 (L): N 123.729 123.729 124.674 -0.945 RESID 49 (L): HA 5.441 5.441 4.250 1.191 RESID 49 (L): CA 54.362 54.362 55.300 -0.938 RESID 49 (L): CB 45.545 45.545 42.017 3.528 RESID 49 (L): H 8.957 8.957 7.568 1.389 RESID 50 (T): N 120.870 120.870 125.558 -4.688 RESID 50 (T): HA 4.616 4.616 4.492 0.124 RESID 50 (T): H 9.419 9.419 8.935 0.484 RESID 51 (V): HA 4.356 4.356 4.329 0.027 RESID 51 (V): CA 60.110 60.110 59.920 0.190 RESID 51 (V): CB 32.291 32.291 33.017 -0.726 RESID 52 (A): N 129.415 129.415 130.222 -0.807 RESID 52 (A): CB 19.312 19.312 20.537 -1.225 RESID 52 (A): H 9.046 9.046 8.546 0.500 RESID 53 (K): N 125.023 125.023 118.576 6.447 RESID 53 (K): HA 4.089 4.089 3.964 0.125 RESID 53 (K): CA 58.735 58.735 58.526 0.209 RESID 53 (K): CB 32.096 32.096 32.180 -0.084 RESID 53 (K): H 8.811 8.811 8.656 0.155 RESID 54 (K): N 114.126 114.126 114.393 -0.267 RESID 54 (K): HA 4.041 4.041 4.335 -0.294 RESID 54 (K): CA 57.953 57.953 56.925 1.028 RESID 54 (K): CB 31.930 31.930 31.288 0.642 RESID 54 (K): H 8.073 8.073 8.084 -0.011 RESID 55 (N): N 115.234 115.234 117.712 -2.478 RESID 55 (N): HA 4.858 4.858 4.794 0.064 RESID 55 (N): CA 53.777 53.777 55.502 -1.725 RESID 55 (N): CB 39.529 39.529 39.898 -0.369 RESID 55 (N): H 7.434 7.434 7.802 -0.368 RESID 56 (V): N 121.000 121.000 118.468 2.532 RESID 56 (V): HA 4.173 4.173 4.362 -0.189 RESID 56 (V): CA 61.761 61.761 60.915 0.846 RESID 56 (V): CB 33.033 33.033 33.185 -0.152 RESID 56 (V): H 7.764 7.764 7.426 0.338 RESID 57 (R): N 125.781 125.781 127.324 -1.543 RESID 57 (R): HA 4.200 4.200 4.142 0.058 RESID 57 (R): CA 58.646 58.646 58.350 0.296 RESID 57 (R): CB 31.004 31.004 30.748 0.256 RESID 57 (R): H 8.441 8.441 8.644 -0.203 RESID 58 (R): N 118.159 118.159 119.788 -1.629 RESID 58 (R): HA 4.594 4.594 4.294 0.300 RESID 58 (R): H 8.250 8.250 8.223 0.027 RESID 60 (H): N 116.957 116.957 116.424 0.533 RESID 60 (H): HA 4.435 4.435 4.374 0.061 RESID 60 (H): CA 59.605 59.605 59.584 0.021 RESID 60 (H): CB 29.947 29.947 29.965 -0.018 RESID 60 (H): H 7.600 7.600 8.501 -0.901 RESID 61 (E): N 119.542 119.542 117.542 2.000 RESID 61 (E): HA 4.429 4.429 4.291 0.138 RESID 61 (E): CA 57.628 57.628 57.838 -0.210 RESID 61 (E): CB 29.805 29.805 29.359 0.446 RESID 61 (E): H 6.702 6.702 7.676 -0.974 RESID 62 (R): N 120.227 120.227 118.625 1.602 RESID 62 (R): HA 3.733 3.733 4.144 -0.411 RESID 62 (R): CA 61.531 61.531 58.979 2.552 RESID 62 (R): CB 29.612 29.612 29.740 -0.128 RESID 62 (R): H 7.951 7.951 8.096 -0.145 RESID 63 (N): N 116.757 116.757 118.802 -2.045 RESID 63 (N): HA 4.434 4.434 4.648 -0.214 RESID 63 (N): CA 56.208 56.208 55.016 1.192 RESID 63 (N): CB 37.825 37.825 38.242 -0.417 RESID 63 (N): H 8.365 8.365 7.528 0.837 RESID 64 (R): N 123.093 123.093 122.236 0.857 RESID 64 (R): HA 4.056 4.056 4.014 0.042 RESID 64 (R): CA 60.138 60.138 59.429 0.709 RESID 64 (R): CB 30.832 30.832 30.058 0.773 RESID 64 (R): H 7.770 7.770 7.326 0.444 RESID 65 (I): N 117.911 117.911 118.314 -0.403 RESID 65 (I): HA 3.525 3.525 3.777 -0.252 RESID 65 (I): CA 64.715 64.715 63.474 1.241 RESID 65 (I): CB 37.645 37.645 36.951 0.694 RESID 65 (I): H 8.121 8.121 7.850 0.271 RESID 66 (K): N 122.635 122.635 120.456 2.179 RESID 66 (K): HA 3.771 3.771 4.082 -0.311 RESID 66 (K): CA 60.935 60.935 59.978 0.957 RESID 66 (K): CB 32.424 32.424 32.230 0.194 RESID 66 (K): H 8.337 8.337 7.305 1.032 RESID 67 (R): N 119.137 119.137 117.677 1.460 RESID 67 (R): HA 4.008 4.008 4.084 -0.076 RESID 67 (R): CA 59.989 59.989 58.598 1.391 RESID 67 (R): CB 30.035 30.035 29.973 0.062 RESID 67 (R): H 8.257 8.257 7.530 0.727 RESID 68 (L): N 119.084 119.084 119.358 -0.274 RESID 68 (L): HA 4.108 4.108 4.441 -0.333 RESID 68 (L): CA 58.022 58.022 57.566 0.456 RESID 68 (L): CB 41.602 41.602 42.230 -0.628 RESID 68 (L): H 8.427 8.427 7.593 0.834 RESID 69 (T): N 118.019 118.019 112.952 5.067 RESID 69 (T): CA 67.701 67.701 65.691 2.010 RESID 69 (T): H 8.433 8.433 8.128 0.305 RESID 70 (R): N 122.713 122.713 120.921 1.792 RESID 70 (R): CA 61.410 61.410 58.666 2.744 RESID 70 (R): CB 30.050 30.050 30.236 -0.187 RESID 70 (R): H 8.346 8.346 7.898 0.448 RESID 71 (E): N 118.890 118.890 118.841 0.049 RESID 71 (E): HA 4.266 4.266 4.083 0.183 RESID 71 (E): CA 59.481 59.481 59.301 0.180 RESID 71 (E): CB 29.316 29.316 29.531 -0.215 RESID 71 (E): H 8.334 8.334 7.765 0.569 RESID 72 (S): N 114.922 114.922 115.777 -0.855 RESID 72 (S): HA 4.243 4.243 4.130 0.113 RESID 72 (S): CA 61.292 61.292 61.170 0.122 RESID 72 (S): CB 63.065 63.065 62.895 0.170 RESID 72 (S): H 8.205 8.205 7.540 0.665 RESID 73 (F): N 122.665 122.665 120.362 2.303 RESID 73 (F): HA 3.109 3.109 4.178 -1.069 RESID 73 (F): CB 39.535 39.535 38.590 0.945 RESID 73 (F): H 7.788 7.788 7.585 0.203 RESID 74 (R): N 119.417 119.417 118.180 1.237 RESID 74 (R): HA 3.897 3.897 4.089 -0.192 RESID 74 (R): CA 59.201 59.201 58.571 0.630 RESID 74 (R): CB 29.981 29.981 30.400 -0.419 RESID 74 (R): H 8.580 8.580 7.565 1.015 RESID 75 (L): N 117.144 117.144 118.947 -1.803 RESID 75 (L): HA 4.096 4.096 4.358 -0.262 RESID 75 (L): CA 57.217 57.217 56.083 1.134 RESID 75 (L): CB 42.788 42.788 42.427 0.361 RESID 75 (L): H 7.903 7.903 7.580 0.323 RESID 76 (R): N 113.888 113.888 120.762 -6.874 RESID 76 (R): HA 4.423 4.423 4.381 0.042 RESID 76 (R): CA 54.487 54.487 54.147 0.340 RESID 76 (R): CB 31.867 31.867 28.498 3.369 RESID 76 (R): H 6.736 6.736 8.139 -1.403 RESID 77 (Q): N 120.009 120.009 117.953 2.056 RESID 77 (Q): CA 60.256 60.256 57.664 2.592 RESID 77 (Q): CB 28.588 28.588 28.227 0.361 RESID 77 (Q): H 7.273 7.273 7.471 -0.198 RESID 78 (H): N 114.954 114.954 116.314 -1.360 RESID 78 (H): HA 4.445 4.445 4.832 -0.387 RESID 78 (H): CA 57.800 57.800 56.245 1.555 RESID 78 (H): CB 29.402 29.402 31.061 -1.659 RESID 78 (H): H 8.389 8.389 8.184 0.205 RESID 79 (E): N 118.231 118.231 121.609 -3.378 RESID 79 (E): HA 4.407 4.407 4.249 0.158 RESID 79 (E): CA 55.392 55.392 58.556 -3.164 RESID 79 (E): CB 31.296 31.296 30.157 1.139 RESID 79 (E): H 7.717 7.717 8.174 -0.457 RESID 80 (L): N 119.751 119.751 116.593 3.158 RESID 80 (L): HA 4.554 4.554 4.918 -0.364 RESID 80 (L): H 6.859 6.859 7.392 -0.533 RESID 81 (P): HA 4.571 4.571 4.529 0.042 RESID 81 (P): CA 61.725 61.725 62.693 -0.968 RESID 81 (P): CB 32.332 32.332 32.588 -0.256 RESID 82 (A): N 122.525 122.525 125.788 -3.263 RESID 82 (A): HA 3.758 3.758 4.365 -0.607 RESID 82 (A): CB 15.908 15.908 18.166 -2.258 RESID 82 (A): H 8.425 8.425 8.507 -0.082 RESID 83 (M): N 122.963 122.963 121.435 1.528 RESID 83 (M): HA 4.387 4.387 4.674 -0.287 RESID 83 (M): CA 54.002 54.002 55.105 -1.103 RESID 83 (M): CB 35.655 35.655 36.211 -0.556 RESID 83 (M): H 7.851 7.851 7.994 -0.143 RESID 84 (D): N 121.733 121.733 124.957 -3.224 RESID 84 (D): HA 4.752 4.752 4.993 -0.241 RESID 84 (D): CA 53.638 53.638 54.943 -1.305 RESID 84 (D): CB 41.990 41.990 40.096 1.894 RESID 84 (D): H 8.393 8.393 8.604 -0.211 RESID 85 (F): N 121.368 121.368 123.370 -2.002 RESID 85 (F): HA 5.956 5.956 4.308 1.648 RESID 85 (F): CB 42.080 42.080 38.403 3.677 RESID 85 (F): H 8.849 8.849 8.160 0.689 RESID 86 (V): N 120.431 120.431 126.415 -5.984 RESID 86 (V): HA 4.616 4.616 4.144 0.472 RESID 86 (V): CA 60.874 60.874 62.522 -1.648 RESID 86 (V): CB 34.882 34.882 30.702 4.180 RESID 86 (V): H 9.407 9.407 8.730 0.677 RESID 87 (V): N 127.860 127.860 129.882 -2.022 RESID 87 (V): HA 4.617 4.617 4.187 0.430 RESID 87 (V): CA 61.420 61.420 62.147 -0.727 RESID 87 (V): CB 32.122 32.122 31.286 0.836 RESID 87 (V): H 8.843 8.843 8.083 0.760 RESID 88 (V): N 128.150 128.150 129.074 -0.924 RESID 88 (V): HA 4.655 4.655 4.231 0.424 RESID 88 (V): CA 61.265 61.265 61.084 0.181 RESID 88 (V): CB 33.439 33.439 30.362 3.077 RESID 88 (V): H 9.538 9.538 9.043 0.495 RESID 89 (A): N 128.337 128.337 132.377 -4.040 RESID 89 (A): HA 4.604 4.604 5.159 -0.555 RESID 89 (A): CB 20.871 20.871 20.859 0.012 RESID 89 (A): H 8.170 8.170 7.866 0.304 RESID 90 (K): N 123.110 123.110 120.450 2.660 RESID 90 (K): HA 4.477 4.477 4.660 -0.183 RESID 90 (K): CA 55.110 55.110 53.651 1.459 RESID 90 (K): CB 33.455 33.455 34.822 -1.367 RESID 90 (K): H 8.231 8.231 8.702 -0.471 RESID 91 (K): N 119.291 119.291 121.497 -2.206 RESID 91 (K): HA 4.048 4.048 4.582 -0.534 RESID 91 (K): CA 59.171 59.171 57.194 1.977 RESID 91 (K): CB 32.219 32.219 31.192 1.027 RESID 91 (K): H 8.162 8.162 8.432 -0.270 RESID 92 (G): N 112.991 112.991 113.565 -0.574 RESID 92 (G): CA 45.136 45.136 45.375 -0.239 RESID 92 (G): H 8.783 8.783 8.574 0.209 RESID 93 (V): N 122.937 122.937 119.019 3.918 RESID 93 (V): HA 3.730 3.730 4.003 -0.273 RESID 93 (V): CA 64.911 64.911 65.097 -0.186 RESID 93 (V): CB 29.998 29.998 30.739 -0.741 RESID 93 (V): H 8.363 8.363 7.463 0.900 RESID 94 (A): N 119.882 119.882 120.046 -0.164 RESID 94 (A): HA 4.096 4.096 4.247 -0.151 RESID 94 (A): CB 18.669 18.669 19.011 -0.342 RESID 94 (A): H 7.960 7.960 8.171 -0.211 RESID 95 (D): N 114.705 114.705 118.256 -3.551 RESID 95 (D): HA 4.492 4.492 4.574 -0.082 RESID 95 (D): CA 54.861 54.861 54.522 0.339 RESID 95 (D): CB 40.883 40.883 41.513 -0.630 RESID 95 (D): H 7.360 7.360 7.730 -0.370 RESID 96 (L): N 120.424 120.424 121.580 -1.156 RESID 96 (L): HA 4.458 4.458 4.346 0.112 RESID 96 (L): CA 54.357 54.357 54.421 -0.064 RESID 96 (L): CB 42.433 42.433 42.730 -0.297 RESID 96 (L): H 7.389 7.389 7.328 0.061 RESID 97 (D): N 123.018 123.018 121.592 1.426 RESID 97 (D): HA 4.530 4.530 4.461 0.069 RESID 97 (D): CA 52.835 52.835 54.197 -1.362 RESID 97 (D): CB 40.502 40.502 43.148 -2.646 RESID 97 (D): H 8.473 8.473 8.434 0.039 RESID 98 (N): N 117.692 117.692 120.687 -2.995 RESID 98 (N): HA 4.136 4.136 4.422 -0.286 RESID 98 (N): CA 56.865 56.865 56.048 0.817 RESID 98 (N): CB 36.940 36.940 38.571 -1.631 RESID 98 (N): H 8.651 8.651 8.768 -0.117 RESID 99 (R): N 120.819 120.819 119.535 1.284 RESID 99 (R): HA 4.053 4.053 4.329 -0.276 RESID 99 (R): CA 59.498 59.498 57.608 1.890 RESID 99 (R): CB 29.317 29.317 29.789 -0.472 RESID 99 (R): H 8.191 8.191 7.989 0.202 RESID 100 (A): N 122.928 122.928 122.295 0.633 RESID 100 (A): HA 4.151 4.151 4.184 -0.033 RESID 100 (A): CA 55.049 55.049 54.911 0.138 RESID 100 (A): CB 18.997 18.997 18.262 0.735 RESID 100 (A): H 8.524 8.524 7.620 0.904 RESID 101 (L): N 120.795 120.795 116.733 4.062 RESID 101 (L): HA 4.098 4.098 4.173 -0.075 RESID 101 (L): CA 58.235 58.235 57.977 0.258 RESID 101 (L): CB 41.509 41.509 41.022 0.487 RESID 101 (L): H 8.961 8.961 8.541 0.420 RESID 102 (S): N 115.314 115.314 114.314 1.000 RESID 102 (S): HA 4.123 4.123 4.186 -0.063 RESID 102 (S): CB 62.761 62.761 62.873 -0.112 RESID 102 (S): H 8.459 8.459 7.754 0.705 RESID 103 (E): N 122.468 122.468 123.166 -0.698 RESID 103 (E): HA 4.130 4.130 4.119 0.011 RESID 103 (E): CA 59.468 59.468 58.641 0.827 RESID 103 (E): CB 29.528 29.528 29.423 0.105 RESID 103 (E): H 8.492 8.492 7.665 0.827 RESID 104 (A): N 123.159 123.159 121.909 1.250 RESID 104 (A): HA 4.090 4.090 4.126 -0.036 RESID 104 (A): CA 55.242 55.242 54.807 0.435 RESID 104 (A): CB 17.827 17.827 18.183 -0.356 RESID 104 (A): H 8.074 8.074 8.003 0.071 RESID 105 (L): N 116.602 116.602 119.275 -2.673 RESID 105 (L): HA 3.552 3.552 3.956 -0.404 RESID 105 (L): CA 58.404 58.404 58.296 0.108 RESID 105 (L): CB 41.619 41.619 42.060 -0.442 RESID 105 (L): H 8.318 8.318 7.964 0.354 RESID 106 (E): N 117.564 117.564 118.025 -0.461 RESID 106 (E): HA 4.232 4.232 4.340 -0.108 RESID 106 (E): CA 60.416 60.416 59.308 1.108 RESID 106 (E): CB 28.925 28.925 28.995 -0.071 RESID 106 (E): H 8.009 8.009 8.068 -0.059 RESID 107 (K): N 117.286 117.286 119.878 -2.592 RESID 107 (K): HA 3.974 3.974 4.144 -0.170 RESID 107 (K): CA 59.907 59.907 58.117 1.790 RESID 107 (K): CB 32.381 32.381 31.813 0.568 RESID 107 (K): H 7.787 7.787 7.506 0.281 RESID 108 (L): N 120.504 120.504 116.738 3.766 RESID 108 (L): HA 3.979 3.979 4.178 -0.199 RESID 108 (L): CA 57.817 57.817 57.745 0.073 RESID 108 (L): CB 42.300 42.300 40.933 1.367 RESID 108 (L): H 7.875 7.875 7.778 0.097 RESID 109 (W): N 120.547 120.547 123.462 -2.915 RESID 109 (W): CA 59.887 59.887 60.519 -0.632 RESID 109 (W): CB 30.763 30.763 29.053 1.710 RESID 109 (W): H 9.048 9.048 8.204 0.844 RESID 110 (R): N 117.678 117.678 117.972 -0.294 RESID 110 (R): HA 4.074 4.074 3.242 0.832 RESID 110 (R): CA 60.243 60.243 59.366 0.877 RESID 110 (R): CB 29.641 29.641 29.500 0.141 RESID 110 (R): H 8.425 8.425 8.274 0.151 RESID 111 (R): N 121.156 121.156 119.643 1.513 RESID 111 (R): HA 4.175 4.175 4.016 0.159 RESID 111 (R): CA 59.068 59.068 58.272 0.796 RESID 111 (R): CB 29.070 29.070 29.484 -0.414 RESID 111 (R): H 8.100 8.100 7.588 0.512 RESID 112 (H): N 118.118 118.118 119.137 -1.019 RESID 112 (H): HA 4.303 4.303 4.405 -0.102 RESID 112 (H): CA 61.535 61.535 59.261 2.274 RESID 112 (H): CB 31.917 31.917 29.956 1.961 RESID 112 (H): H 8.250 8.250 7.945 0.305 RESID 113 (C): N 117.579 117.579 118.513 -0.934 RESID 113 (C): HA 4.264 4.264 3.978 0.286 RESID 113 (C): CA 64.136 64.136 63.793 0.343 RESID 113 (C): CB 26.785 26.785 27.716 -0.931 RESID 113 (C): H 8.181 8.181 8.615 -0.434 RESID 114 (R): N 120.172 120.172 119.489 0.683 RESID 114 (R): HA 4.147 4.147 4.075 0.072 RESID 114 (R): CA 59.050 59.050 58.220 0.830 RESID 114 (R): CB 29.818 29.818 29.561 0.257 RESID 114 (R): H 7.870 7.870 7.507 0.363 RESID 115 (L): N 120.720 120.720 119.622 1.098 RESID 115 (L): HA 4.117 4.117 4.175 -0.058 RESID 115 (L): CA 57.362 57.362 57.398 -0.036 RESID 115 (L): CB 41.902 41.902 41.999 -0.097 RESID 115 (L): H 8.690 8.690 7.654 1.036 RESID 116 (A): N 119.118 119.118 120.827 -1.709 RESID 116 (A): HA 4.367 4.367 4.138 0.229 RESID 116 (A): CB 19.088 19.088 18.933 0.155 RESID 116 (A): H 7.751 7.751 8.371 -0.620 RESID 117 (R): N 117.010 117.010 120.020 -3.010 RESID 117 (R): HA 4.388 4.388 4.349 0.039 RESID 117 (R): CA 57.046 57.046 55.488 1.558 RESID 117 (R): CB 30.858 30.858 29.214 1.644 RESID 117 (R): H 7.602 7.602 7.616 -0.014 RESID 118 (G): N 108.836 108.836 110.110 -1.274 RESID 118 (G): CA 45.566 45.566 45.041 0.525 RESID 118 (G): H 8.087 8.087 7.907 0.180 N HA C CA CB H RESID 4 (L): 3.469 -0.070 ----- -1.153 -0.595 -0.018 RESID 5 (A): 3.998 0.014 ----- ----- -0.017 0.662 RESID 6 (F): 3.381 ----- ----- ----- ----- 0.663 RESID 7 (P): ----- -0.083 ----- -0.370 0.741 ----- RESID 8 (R): 5.466 -0.419 ----- 0.447 0.261 -0.124 RESID 9 (E): -3.516 0.023 ----- -0.250 -0.855 1.524 RESID 10 (L): -1.496 0.130 ----- 0.652 -0.469 -0.141 RESID 11 (R): -1.520 1.034 ----- -1.169 4.885 -0.223 RESID 12 (L): -0.088 -0.189 ----- 0.067 -1.629 -0.917 RESID 13 (L): 2.109 0.101 ----- 2.171 2.776 0.695 RESID 14 (T): -4.661 0.543 ----- ----- ----- 0.128 RESID 16 (S): ----- -0.136 ----- ----- -1.129 ----- RESID 17 (Q): -4.998 0.072 ----- -0.572 0.404 -1.011 RESID 18 (F): -0.713 ----- ----- -0.258 -0.284 -0.617 RESID 19 (T): 0.575 -0.151 ----- 0.466 0.297 0.859 RESID 20 (F): -1.717 -0.244 ----- ----- -0.625 -0.130 RESID 21 (V): 1.717 -0.740 ----- 1.552 0.286 -1.351 RESID 22 (F): -3.776 -0.198 ----- ----- -0.527 -0.235 RESID 23 (Q): -2.045 0.095 ----- 0.554 -0.007 0.605 RESID 24 (Q): -2.112 -0.174 ----- 1.199 -1.178 -1.051 RESID 25 (P): ----- 0.155 ----- 1.388 -0.969 ----- RESID 26 (Q): 0.585 ----- ----- 1.118 2.627 1.239 RESID 27 (R): -1.923 0.929 ----- 0.498 5.263 0.641 RESID 28 (A): -7.186 -0.178 ----- ----- 0.846 0.064 RESID 29 (G): -0.900 ----- ----- 1.893 ----- 0.413 RESID 30 (T): 0.194 0.074 ----- ----- ----- 1.051 RESID 31 (P): ----- 0.008 ----- -0.106 -1.090 ----- RESID 32 (Q): -6.120 0.043 ----- -0.271 0.126 -1.177 RESID 33 (I): -0.055 ----- ----- 0.447 4.029 0.038 RESID 34 (T): -4.446 0.294 ----- -0.031 2.658 -0.054 RESID 35 (I): -5.374 0.727 ----- 0.181 2.037 0.459 RESID 36 (L): 4.018 0.767 ----- -0.456 -0.246 0.525 RESID 37 (G): -1.332 ----- ----- 0.496 ----- 0.797 RESID 38 (R): -1.464 0.065 ----- 0.873 1.455 0.017 RESID 39 (L): 4.326 ----- ----- ----- 0.640 0.522 RESID 40 (N): -2.435 ----- ----- 0.100 0.238 0.008 RESID 41 (S): -4.783 0.054 ----- ----- 1.452 0.248 RESID 42 (L): -6.349 -0.266 ----- 0.085 0.834 0.428 RESID 43 (G): -0.679 ----- ----- -0.506 ----- -0.015 RESID 44 (H): -3.796 0.318 ----- ----- ----- -0.507 RESID 45 (P): ----- 0.872 ----- -0.542 1.708 ----- RESID 46 (R): -8.579 0.546 ----- 1.133 3.641 0.872 RESID 47 (I): -8.900 1.601 ----- -1.693 2.708 0.334 RESID 48 (G): -1.286 ----- ----- 0.348 ----- 0.668 RESID 49 (L): -0.945 1.191 ----- -0.938 3.528 1.389 RESID 50 (T): -4.688 0.124 ----- ----- ----- 0.484 RESID 51 (V): ----- 0.027 ----- 0.190 -0.726 ----- RESID 52 (A): -0.807 ----- ----- ----- -1.225 0.500 RESID 53 (K): 6.447 0.125 ----- 0.209 -0.084 0.155 RESID 54 (K): -0.267 -0.294 ----- 1.028 0.642 -0.011 RESID 55 (N): -2.478 0.064 ----- -1.725 -0.369 -0.368 RESID 56 (V): 2.532 -0.189 ----- 0.846 -0.152 0.338 RESID 57 (R): -1.543 0.058 ----- 0.296 0.256 -0.203 RESID 58 (R): -1.629 0.300 ----- ----- ----- 0.027 RESID 60 (H): 0.533 0.061 ----- 0.021 -0.018 -0.901 RESID 61 (E): 2.000 0.138 ----- -0.210 0.446 -0.974 RESID 62 (R): 1.602 -0.411 ----- 2.552 -0.128 -0.145 RESID 63 (N): -2.045 -0.214 ----- 1.192 -0.417 0.837 RESID 64 (R): 0.857 0.042 ----- 0.709 0.773 0.444 RESID 65 (I): -0.403 -0.252 ----- 1.241 0.694 0.271 RESID 66 (K): 2.179 -0.311 ----- 0.957 0.194 1.032 RESID 67 (R): 1.460 -0.076 ----- 1.391 0.062 0.727 RESID 68 (L): -0.274 -0.333 ----- 0.456 -0.628 0.834 RESID 69 (T): 5.067 ----- ----- 2.010 ----- 0.305 RESID 70 (R): 1.792 ----- ----- 2.744 -0.187 0.448 RESID 71 (E): 0.049 0.183 ----- 0.180 -0.215 0.569 RESID 72 (S): -0.855 0.113 ----- 0.122 0.170 0.665 RESID 73 (F): 2.303 -1.069 ----- ----- 0.945 0.203 RESID 74 (R): 1.237 -0.192 ----- 0.630 -0.419 1.015 RESID 75 (L): -1.803 -0.262 ----- 1.134 0.361 0.323 RESID 76 (R): -6.874 0.042 ----- 0.340 3.369 -1.403 RESID 77 (Q): 2.056 ----- ----- 2.592 0.361 -0.198 RESID 78 (H): -1.360 -0.387 ----- 1.555 -1.659 0.205 RESID 79 (E): -3.378 0.158 ----- -3.164 1.139 -0.457 RESID 80 (L): 3.158 -0.364 ----- ----- ----- -0.533 RESID 81 (P): ----- 0.042 ----- -0.968 -0.256 ----- RESID 82 (A): -3.263 -0.607 ----- ----- -2.258 -0.082 RESID 83 (M): 1.528 -0.287 ----- -1.103 -0.556 -0.143 RESID 84 (D): -3.224 -0.241 ----- -1.305 1.894 -0.211 RESID 85 (F): -2.002 1.648 ----- ----- 3.677 0.689 RESID 86 (V): -5.984 0.472 ----- -1.648 4.180 0.677 RESID 87 (V): -2.022 0.430 ----- -0.727 0.836 0.760 RESID 88 (V): -0.924 0.424 ----- 0.181 3.077 0.495 RESID 89 (A): -4.040 -0.555 ----- ----- 0.012 0.304 RESID 90 (K): 2.660 -0.183 ----- 1.459 -1.367 -0.471 RESID 91 (K): -2.206 -0.534 ----- 1.977 1.027 -0.270 RESID 92 (G): -0.574 ----- ----- -0.239 ----- 0.209 RESID 93 (V): 3.918 -0.273 ----- -0.186 -0.741 0.900 RESID 94 (A): -0.164 -0.151 ----- ----- -0.342 -0.211 RESID 95 (D): -3.551 -0.082 ----- 0.339 -0.630 -0.370 RESID 96 (L): -1.156 0.112 ----- -0.064 -0.297 0.061 RESID 97 (D): 1.426 0.069 ----- -1.362 -2.646 0.039 RESID 98 (N): -2.995 -0.286 ----- 0.817 -1.631 -0.117 RESID 99 (R): 1.284 -0.276 ----- 1.890 -0.472 0.202 RESID 100 (A): 0.633 -0.033 ----- 0.138 0.735 0.904 RESID 101 (L): 4.062 -0.075 ----- 0.258 0.487 0.420 RESID 102 (S): 1.000 -0.063 ----- ----- -0.112 0.705 RESID 103 (E): -0.698 0.011 ----- 0.827 0.105 0.827 RESID 104 (A): 1.250 -0.036 ----- 0.435 -0.356 0.071 RESID 105 (L): -2.673 -0.404 ----- 0.108 -0.442 0.354 RESID 106 (E): -0.461 -0.108 ----- 1.108 -0.071 -0.059 RESID 107 (K): -2.592 -0.170 ----- 1.790 0.568 0.281 RESID 108 (L): 3.766 -0.199 ----- 0.073 1.367 0.097 RESID 109 (W): -2.915 ----- ----- -0.632 1.710 0.844 RESID 110 (R): -0.294 0.832 ----- 0.877 0.141 0.151 RESID 111 (R): 1.513 0.159 ----- 0.796 -0.414 0.512 RESID 112 (H): -1.019 -0.102 ----- 2.274 1.961 0.305 RESID 113 (C): -0.934 0.286 ----- 0.343 -0.931 -0.434 RESID 114 (R): 0.683 0.072 ----- 0.830 0.257 0.363 RESID 115 (L): 1.098 -0.058 ----- -0.036 -0.097 1.036 RESID 116 (A): -1.709 0.229 ----- ----- 0.155 -0.620 RESID 117 (R): -3.010 0.039 ----- 1.558 1.644 -0.014 RESID 118 (G): -1.274 ----- ----- 0.525 ----- 0.180 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 106 Average Difference: 0.786 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 108 Average Difference: -0.075 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 92 Average Difference: -0.368 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 100 Average Difference: -0.490 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 106 Average Difference: -0.187 +/- 0.581 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 56.554 -0.363 RESID 3 (K): CB 32.966 32.966 34.003 -1.037 RESID 4 (L): N 125.667 125.667 123.748 1.919 RESID 4 (L): HA 4.387 4.387 3.803 0.584 RESID 4 (L): CA 54.667 54.667 56.209 -1.542 RESID 4 (L): CB 42.618 42.618 41.709 0.909 RESID 4 (L): H 8.498 8.498 8.522 -0.024 RESID 5 (A): N 126.419 126.419 120.245 6.174 RESID 5 (A): HA 4.371 4.371 4.353 0.018 RESID 5 (A): CB 19.337 19.337 19.834 -0.497 RESID 5 (A): H 8.435 8.435 7.523 0.912 RESID 6 (F): N 124.718 124.718 119.909 4.809 RESID 6 (F): H 8.714 8.714 8.503 0.211 RESID 7 (P): HA 4.236 4.236 4.466 -0.230 RESID 7 (P): CA 63.736 63.736 63.412 0.324 RESID 7 (P): CB 32.402 32.402 32.491 -0.089 RESID 8 (R): N 124.351 124.351 121.923 2.428 RESID 8 (R): HA 3.784 3.784 4.221 -0.437 RESID 8 (R): CA 59.972 59.972 57.416 2.556 RESID 8 (R): CB 30.256 30.256 30.293 -0.036 RESID 8 (R): H 8.650 8.650 8.660 -0.010 RESID 9 (E): N 117.015 117.015 119.134 -2.119 RESID 9 (E): HA 4.241 4.241 4.262 -0.021 RESID 9 (E): CA 58.536 58.536 57.672 0.864 RESID 9 (E): CB 28.286 28.286 29.605 -1.319 RESID 9 (E): H 9.522 9.522 8.142 1.380 RESID 10 (L): N 116.269 116.269 119.313 -3.044 RESID 10 (L): HA 4.682 4.682 4.393 0.289 RESID 10 (L): CA 54.324 54.324 55.777 -1.453 RESID 10 (L): CB 42.305 42.305 42.527 -0.222 RESID 10 (L): H 7.285 7.285 7.543 -0.258 RESID 11 (R): N 116.982 116.982 120.611 -3.629 RESID 11 (R): HA 5.045 5.045 4.407 0.638 RESID 11 (R): CA 55.671 55.671 55.294 0.377 RESID 11 (R): CB 32.827 32.827 30.973 1.854 RESID 11 (R): H 7.618 7.618 7.633 -0.015 RESID 12 (L): N 119.127 119.127 125.238 -6.111 RESID 12 (L): HA 4.329 4.329 4.293 0.036 RESID 12 (L): CA 54.115 54.115 54.921 -0.806 RESID 12 (L): CB 41.683 41.683 42.626 -0.943 RESID 12 (L): H 7.289 7.289 8.680 -1.391 RESID 13 (L): N 123.181 123.181 124.352 -1.171 RESID 13 (L): HA 4.747 4.747 4.423 0.324 RESID 13 (L): CA 56.190 56.190 55.468 0.722 RESID 13 (L): CB 46.234 46.234 40.791 5.443 RESID 13 (L): H 8.816 8.816 8.504 0.312 RESID 14 (T): N 111.810 111.810 119.378 -7.568 RESID 14 (T): HA 5.104 5.104 4.829 0.275 RESID 14 (T): H 8.321 8.321 8.240 0.081 RESID 16 (S): HA 4.282 4.282 4.766 -0.484 RESID 16 (S): CB 62.228 62.228 65.957 -3.728 RESID 17 (Q): N 122.336 122.336 125.594 -3.258 RESID 17 (Q): HA 4.078 4.078 4.125 -0.047 RESID 17 (Q): CA 58.122 58.122 59.488 -1.366 RESID 17 (Q): CB 29.103 29.103 28.916 0.187 RESID 17 (Q): H 7.967 7.967 8.921 -0.954 RESID 18 (F): N 119.658 119.658 120.786 -1.128 RESID 18 (F): CA 61.640 61.640 61.527 0.113 RESID 18 (F): CB 38.490 38.490 38.609 -0.119 RESID 18 (F): H 7.733 7.733 8.488 -0.755 RESID 19 (T): N 116.141 116.141 113.764 2.377 RESID 19 (T): HA 3.911 3.911 4.261 -0.350 RESID 19 (T): CA 67.058 67.058 65.090 1.968 RESID 19 (T): CB 68.790 68.790 67.574 1.216 RESID 19 (T): H 8.622 8.622 8.494 0.128 RESID 20 (F): N 119.904 119.904 122.316 -2.412 RESID 20 (F): HA 4.149 4.149 4.909 -0.760 RESID 20 (F): CB 39.260 39.260 41.798 -2.538 RESID 20 (F): H 7.728 7.728 8.184 -0.456 RESID 21 (V): N 117.896 117.896 118.085 -0.189 RESID 21 (V): HA 3.082 3.082 3.963 -0.881 RESID 21 (V): CA 66.336 66.336 65.151 1.185 RESID 21 (V): CB 31.589 31.589 31.257 0.332 RESID 21 (V): H 6.861 6.861 8.776 -1.915 RESID 22 (F): N 114.352 114.352 119.948 -5.596 RESID 22 (F): HA 4.011 4.011 4.209 -0.198 RESID 22 (F): CB 38.585 38.585 38.592 -0.007 RESID 22 (F): H 7.653 7.653 7.770 -0.117 RESID 23 (Q): N 116.245 116.245 117.943 -1.698 RESID 23 (Q): HA 4.033 4.033 3.956 0.077 RESID 23 (Q): CA 58.415 58.415 57.809 0.606 RESID 23 (Q): CB 28.950 28.950 28.967 -0.017 RESID 23 (Q): H 7.928 7.928 7.545 0.383 RESID 24 (Q): N 114.087 114.087 116.096 -2.009 RESID 24 (Q): HA 4.425 4.425 4.622 -0.197 RESID 24 (Q): CA 54.691 54.691 53.304 1.387 RESID 24 (Q): CB 29.457 29.457 30.291 -0.834 RESID 24 (Q): H 6.731 6.731 7.558 -0.827 RESID 25 (P): HA 5.028 5.028 4.478 0.550 RESID 25 (P): CA 63.179 63.179 61.992 1.187 RESID 25 (P): CB 32.577 32.577 31.922 0.655 RESID 26 (Q): N 120.107 120.107 123.699 -3.592 RESID 26 (Q): CA 55.279 55.279 54.782 0.497 RESID 26 (Q): CB 30.556 30.556 29.380 1.176 RESID 26 (Q): H 9.622 9.622 8.048 1.574 RESID 27 (R): N 125.712 125.712 123.147 2.565 RESID 27 (R): HA 5.220 5.220 4.259 0.961 RESID 27 (R): CA 56.125 56.125 55.602 0.523 RESID 27 (R): CB 34.641 34.641 28.920 5.721 RESID 27 (R): H 9.068 9.068 8.493 0.575 RESID 28 (A): N 123.402 123.402 126.652 -3.250 RESID 28 (A): HA 4.514 4.514 4.493 0.021 RESID 28 (A): CB 21.919 21.919 21.918 0.001 RESID 28 (A): H 8.102 8.102 7.716 0.386 RESID 29 (G): N 109.532 109.532 109.059 0.473 RESID 29 (G): CA 46.884 46.884 44.265 2.619 RESID 29 (G): H 8.572 8.572 8.391 0.181 RESID 30 (T): N 113.168 113.168 115.561 -2.393 RESID 30 (T): HA 4.953 4.953 4.331 0.622 RESID 30 (T): H 9.199 9.199 8.558 0.641 RESID 31 (P): HA 4.297 4.297 4.235 0.062 RESID 31 (P): CA 65.511 65.511 65.624 -0.113 RESID 31 (P): CB 30.983 30.983 31.956 -0.973 RESID 32 (Q): N 110.281 110.281 115.255 -4.974 RESID 32 (Q): HA 4.195 4.195 4.178 0.017 RESID 32 (Q): CA 58.478 58.478 57.895 0.583 RESID 32 (Q): CB 28.996 28.996 28.729 0.267 RESID 32 (Q): H 7.403 7.403 8.675 -1.272 RESID 33 (I): N 118.254 118.254 118.601 -0.347 RESID 33 (I): CA 60.240 60.240 60.153 0.087 RESID 33 (I): CB 42.791 42.791 39.639 3.152 RESID 33 (I): H 7.353 7.353 7.901 -0.548 RESID 34 (T): N 122.650 122.650 125.805 -3.155 RESID 34 (T): HA 4.946 4.946 4.534 0.412 RESID 34 (T): CA 61.792 61.792 62.667 -0.875 RESID 34 (T): CB 71.752 71.752 68.927 2.825 RESID 34 (T): H 8.787 8.787 8.962 -0.175 RESID 35 (I): N 123.778 123.778 129.117 -5.339 RESID 35 (I): HA 5.161 5.161 4.089 1.072 RESID 35 (I): CA 61.713 61.713 61.285 0.428 RESID 35 (I): CB 40.043 40.043 37.001 3.042 RESID 35 (I): H 9.109 9.109 8.120 0.989 RESID 36 (L): N 132.558 132.558 129.854 2.704 RESID 36 (L): HA 5.634 5.634 4.557 1.077 RESID 36 (L): CA 53.244 53.244 54.297 -1.054 RESID 36 (L): CB 44.498 44.498 41.585 2.913 RESID 36 (L): H 9.500 9.500 8.659 0.841 RESID 37 (G): N 106.940 106.940 110.215 -3.275 RESID 37 (G): CA 45.258 45.258 44.098 1.160 RESID 37 (G): H 9.058 9.058 7.991 1.067 RESID 38 (R): N 121.378 121.378 125.035 -3.657 RESID 38 (R): HA 4.652 4.652 4.710 -0.058 RESID 38 (R): CA 56.285 56.285 55.831 0.454 RESID 38 (R): CB 35.176 35.176 33.694 1.482 RESID 38 (R): H 8.384 8.384 8.809 -0.425 RESID 39 (L): N 129.596 129.596 124.032 5.564 RESID 39 (L): CB 42.472 42.472 41.586 0.887 RESID 39 (L): H 9.030 9.030 8.521 0.509 RESID 40 (N): N 119.921 119.921 123.397 -3.476 RESID 40 (N): CA 51.546 51.546 52.166 -0.620 RESID 40 (N): CB 41.088 41.088 40.533 0.555 RESID 40 (N): H 8.186 8.186 8.143 0.043 RESID 41 (S): N 112.600 112.600 113.378 -0.778 RESID 41 (S): HA 4.484 4.484 4.760 -0.276 RESID 41 (S): CB 62.949 62.949 63.292 -0.343 RESID 41 (S): H 8.646 8.646 8.487 0.159 RESID 42 (L): N 120.612 120.612 121.535 -0.923 RESID 42 (L): HA 4.334 4.334 4.422 -0.088 RESID 42 (L): CA 54.828 54.828 56.067 -1.239 RESID 42 (L): CB 43.713 43.713 42.617 1.097 RESID 42 (L): H 8.538 8.538 8.361 0.177 RESID 43 (G): N 105.922 105.922 106.788 -0.866 RESID 43 (G): CA 45.271 45.271 45.440 -0.169 RESID 43 (G): H 8.317 8.317 8.050 0.267 RESID 44 (H): N 114.144 114.144 119.311 -5.167 RESID 44 (H): HA 5.065 5.065 4.710 0.355 RESID 44 (H): H 7.145 7.145 7.802 -0.657 RESID 45 (P): HA 5.403 5.403 4.462 0.941 RESID 45 (P): CA 62.561 62.561 63.124 -0.563 RESID 45 (P): CB 33.097 33.097 30.616 2.481 RESID 46 (R): N 116.294 116.294 120.726 -4.432 RESID 46 (R): HA 5.156 5.156 4.449 0.707 RESID 46 (R): CA 56.154 56.154 53.924 2.230 RESID 46 (R): CB 37.970 37.970 28.483 9.486 RESID 46 (R): H 8.919 8.919 8.099 0.820 RESID 47 (I): N 117.069 117.069 125.067 -7.998 RESID 47 (I): HA 5.684 5.684 3.944 1.740 RESID 47 (I): CA 58.820 58.820 61.322 -2.502 RESID 47 (I): CB 41.712 41.712 38.630 3.082 RESID 47 (I): H 9.106 9.106 7.818 1.288 RESID 48 (G): N 116.903 116.903 118.314 -1.411 RESID 48 (G): CA 44.529 44.529 44.068 0.461 RESID 48 (G): H 9.276 9.276 8.402 0.874 RESID 49 (L): N 123.729 123.729 127.955 -4.226 RESID 49 (L): HA 5.441 5.441 5.131 0.310 RESID 49 (L): CA 54.362 54.362 53.808 0.554 RESID 49 (L): CB 45.545 45.545 44.380 1.165 RESID 49 (L): H 8.957 8.957 8.450 0.507 RESID 50 (T): N 120.870 120.870 124.648 -3.778 RESID 50 (T): HA 4.616 4.616 4.648 -0.032 RESID 50 (T): H 9.419 9.419 9.249 0.170 RESID 51 (V): HA 4.356 4.356 4.375 -0.019 RESID 51 (V): CA 60.110 60.110 60.769 -0.659 RESID 51 (V): CB 32.291 32.291 34.126 -1.835 RESID 52 (A): N 129.415 129.415 128.665 0.750 RESID 52 (A): CB 19.312 19.312 21.418 -2.106 RESID 52 (A): H 9.046 9.046 8.067 0.979 RESID 53 (K): N 125.023 125.023 119.201 5.822 RESID 53 (K): HA 4.089 4.089 3.958 0.131 RESID 53 (K): CA 58.735 58.735 59.680 -0.945 RESID 53 (K): CB 32.096 32.096 32.461 -0.365 RESID 53 (K): H 8.811 8.811 8.545 0.266 RESID 54 (K): N 114.126 114.126 114.000 0.126 RESID 54 (K): HA 4.041 4.041 4.195 -0.154 RESID 54 (K): CA 57.953 57.953 57.924 0.029 RESID 54 (K): CB 31.930 31.930 31.867 0.063 RESID 54 (K): H 8.073 8.073 8.300 -0.227 RESID 55 (N): N 115.234 115.234 117.294 -2.060 RESID 55 (N): HA 4.858 4.858 4.785 0.073 RESID 55 (N): CA 53.777 53.777 55.526 -1.749 RESID 55 (N): CB 39.529 39.529 39.818 -0.289 RESID 55 (N): H 7.434 7.434 7.556 -0.122 RESID 56 (V): N 121.000 121.000 118.836 2.164 RESID 56 (V): HA 4.173 4.173 4.289 -0.116 RESID 56 (V): CA 61.761 61.761 61.169 0.592 RESID 56 (V): CB 33.033 33.033 33.274 -0.241 RESID 56 (V): H 7.764 7.764 8.104 -0.340 RESID 57 (R): N 125.781 125.781 126.412 -0.631 RESID 57 (R): HA 4.200 4.200 4.397 -0.197 RESID 57 (R): CA 58.646 58.646 56.865 1.781 RESID 57 (R): CB 31.004 31.004 30.758 0.246 RESID 57 (R): H 8.441 8.441 8.559 -0.118 RESID 58 (R): N 118.159 118.159 118.887 -0.728 RESID 58 (R): HA 4.594 4.594 4.522 0.072 RESID 58 (R): H 8.250 8.250 7.895 0.355 RESID 60 (H): N 116.957 116.957 116.293 0.664 RESID 60 (H): HA 4.435 4.435 4.311 0.124 RESID 60 (H): CA 59.605 59.605 59.703 -0.098 RESID 60 (H): CB 29.947 29.947 29.514 0.433 RESID 60 (H): H 7.600 7.600 8.709 -1.109 RESID 61 (E): N 119.542 119.542 118.524 1.018 RESID 61 (E): HA 4.429 4.429 4.238 0.191 RESID 61 (E): CA 57.628 57.628 58.563 -0.935 RESID 61 (E): CB 29.805 29.805 28.890 0.915 RESID 61 (E): H 6.702 6.702 7.907 -1.205 RESID 62 (R): N 120.227 120.227 119.993 0.234 RESID 62 (R): HA 3.733 3.733 4.078 -0.345 RESID 62 (R): CA 61.531 61.531 59.474 2.057 RESID 62 (R): CB 29.612 29.612 29.956 -0.344 RESID 62 (R): H 7.951 7.951 7.737 0.214 RESID 63 (N): N 116.757 116.757 117.322 -0.565 RESID 63 (N): HA 4.434 4.434 4.567 -0.133 RESID 63 (N): CA 56.208 56.208 55.496 0.712 RESID 63 (N): CB 37.825 37.825 38.025 -0.200 RESID 63 (N): H 8.365 8.365 7.842 0.523 RESID 64 (R): N 123.093 123.093 120.355 2.738 RESID 64 (R): HA 4.056 4.056 4.066 -0.010 RESID 64 (R): CA 60.138 60.138 58.963 1.175 RESID 64 (R): CB 30.832 30.832 30.031 0.801 RESID 64 (R): H 7.770 7.770 7.760 0.010 RESID 65 (I): N 117.911 117.911 118.877 -0.966 RESID 65 (I): HA 3.525 3.525 3.934 -0.409 RESID 65 (I): CA 64.715 64.715 62.819 1.895 RESID 65 (I): CB 37.645 37.645 36.781 0.864 RESID 65 (I): H 8.121 8.121 8.008 0.113 RESID 66 (K): N 122.635 122.635 118.361 4.274 RESID 66 (K): HA 3.771 3.771 4.151 -0.380 RESID 66 (K): CA 60.935 60.935 59.060 1.875 RESID 66 (K): CB 32.424 32.424 31.996 0.428 RESID 66 (K): H 8.337 8.337 7.578 0.759 RESID 67 (R): N 119.137 119.137 119.787 -0.650 RESID 67 (R): HA 4.008 4.008 4.287 -0.279 RESID 67 (R): CA 59.989 59.989 58.639 1.351 RESID 67 (R): CB 30.035 30.035 30.567 -0.532 RESID 67 (R): H 8.257 8.257 7.624 0.633 RESID 68 (L): N 119.084 119.084 121.659 -2.575 RESID 68 (L): HA 4.108 4.108 4.020 0.088 RESID 68 (L): CA 58.022 58.022 58.726 -0.704 RESID 68 (L): CB 41.602 41.602 41.544 0.058 RESID 68 (L): H 8.427 8.427 8.279 0.148 RESID 69 (T): N 118.019 118.019 109.629 8.390 RESID 69 (T): CA 67.701 67.701 65.203 2.498 RESID 69 (T): H 8.433 8.433 7.804 0.629 RESID 70 (R): N 122.713 122.713 122.295 0.418 RESID 70 (R): CA 61.410 61.410 59.252 2.158 RESID 70 (R): CB 30.050 30.050 30.187 -0.137 RESID 70 (R): H 8.346 8.346 8.228 0.118 RESID 71 (E): N 118.890 118.890 118.587 0.303 RESID 71 (E): HA 4.266 4.266 4.179 0.087 RESID 71 (E): CA 59.481 59.481 59.156 0.325 RESID 71 (E): CB 29.316 29.316 29.647 -0.331 RESID 71 (E): H 8.334 8.334 8.573 -0.239 RESID 72 (S): N 114.922 114.922 114.514 0.408 RESID 72 (S): HA 4.243 4.243 4.276 -0.033 RESID 72 (S): CA 61.292 61.292 60.668 0.624 RESID 72 (S): CB 63.065 63.065 63.715 -0.650 RESID 72 (S): H 8.205 8.205 7.636 0.569 RESID 73 (F): N 122.665 122.665 123.163 -0.498 RESID 73 (F): HA 3.109 3.109 4.254 -1.145 RESID 73 (F): CB 39.535 39.535 38.845 0.690 RESID 73 (F): H 7.788 7.788 8.810 -1.022 RESID 74 (R): N 119.417 119.417 118.797 0.620 RESID 74 (R): HA 3.897 3.897 4.281 -0.384 RESID 74 (R): CA 59.201 59.201 58.484 0.717 RESID 74 (R): CB 29.981 29.981 30.067 -0.085 RESID 74 (R): H 8.580 8.580 7.857 0.723 RESID 75 (L): N 117.144 117.144 118.659 -1.515 RESID 75 (L): HA 4.096 4.096 4.355 -0.259 RESID 75 (L): CA 57.217 57.217 54.910 2.307 RESID 75 (L): CB 42.788 42.788 42.322 0.466 RESID 75 (L): H 7.903 7.903 7.462 0.441 RESID 76 (R): N 113.888 113.888 118.502 -4.614 RESID 76 (R): HA 4.423 4.423 4.549 -0.126 RESID 76 (R): CA 54.487 54.487 55.163 -0.676 RESID 76 (R): CB 31.867 31.867 30.229 1.638 RESID 76 (R): H 6.736 6.736 7.434 -0.698 RESID 77 (Q): N 120.009 120.009 119.038 0.971 RESID 77 (Q): CA 60.256 60.256 58.727 1.529 RESID 77 (Q): CB 28.588 28.588 28.359 0.229 RESID 77 (Q): H 7.273 7.273 7.834 -0.561 RESID 78 (H): N 114.954 114.954 116.357 -1.403 RESID 78 (H): HA 4.445 4.445 4.632 -0.187 RESID 78 (H): CA 57.800 57.800 56.687 1.113 RESID 78 (H): CB 29.402 29.402 29.587 -0.185 RESID 78 (H): H 8.389 8.389 8.322 0.067 RESID 79 (E): N 118.231 118.231 118.712 -0.481 RESID 79 (E): HA 4.407 4.407 4.634 -0.227 RESID 79 (E): CA 55.392 55.392 55.340 0.052 RESID 79 (E): CB 31.296 31.296 30.274 1.022 RESID 79 (E): H 7.717 7.717 8.041 -0.324 RESID 80 (L): N 119.751 119.751 120.779 -1.028 RESID 80 (L): HA 4.554 4.554 4.885 -0.331 RESID 80 (L): H 6.859 6.859 7.415 -0.556 RESID 81 (P): HA 4.571 4.571 4.489 0.082 RESID 81 (P): CA 61.725 61.725 63.080 -1.355 RESID 81 (P): CB 32.332 32.332 32.269 0.063 RESID 82 (A): N 122.525 122.525 130.348 -7.823 RESID 82 (A): HA 3.758 3.758 4.394 -0.636 RESID 82 (A): CB 15.908 15.908 18.269 -2.361 RESID 82 (A): H 8.425 8.425 8.499 -0.074 RESID 83 (M): N 122.963 122.963 121.351 1.612 RESID 83 (M): HA 4.387 4.387 4.589 -0.202 RESID 83 (M): CA 54.002 54.002 53.721 0.281 RESID 83 (M): CB 35.655 35.655 37.140 -1.485 RESID 83 (M): H 7.851 7.851 7.833 0.018 RESID 84 (D): N 121.733 121.733 121.042 0.691 RESID 84 (D): HA 4.752 4.752 4.389 0.363 RESID 84 (D): CA 53.638 53.638 53.283 0.355 RESID 84 (D): CB 41.990 41.990 41.421 0.569 RESID 84 (D): H 8.393 8.393 8.210 0.183 RESID 85 (F): N 121.368 121.368 117.908 3.460 RESID 85 (F): HA 5.956 5.956 4.796 1.160 RESID 85 (F): CB 42.080 42.080 42.306 -0.226 RESID 85 (F): H 8.849 8.849 8.215 0.634 RESID 86 (V): N 120.431 120.431 121.150 -0.719 RESID 86 (V): HA 4.616 4.616 4.925 -0.309 RESID 86 (V): CA 60.874 60.874 60.233 0.641 RESID 86 (V): CB 34.882 34.882 34.010 0.872 RESID 86 (V): H 9.407 9.407 8.604 0.803 RESID 87 (V): N 127.860 127.860 130.297 -2.437 RESID 87 (V): HA 4.617 4.617 4.429 0.188 RESID 87 (V): CA 61.420 61.420 61.714 -0.294 RESID 87 (V): CB 32.122 32.122 32.443 -0.320 RESID 87 (V): H 8.843 8.843 9.332 -0.489 RESID 88 (V): N 128.150 128.150 128.983 -0.833 RESID 88 (V): HA 4.655 4.655 4.559 0.096 RESID 88 (V): CA 61.265 61.265 60.874 0.391 RESID 88 (V): CB 33.439 33.439 32.185 1.254 RESID 88 (V): H 9.538 9.538 9.148 0.390 RESID 89 (A): N 128.337 128.337 132.277 -3.940 RESID 89 (A): HA 4.604 4.604 4.416 0.188 RESID 89 (A): CB 20.871 20.871 19.724 1.147 RESID 89 (A): H 8.170 8.170 8.320 -0.150 RESID 90 (K): N 123.110 123.110 124.401 -1.291 RESID 90 (K): HA 4.477 4.477 4.561 -0.084 RESID 90 (K): CA 55.110 55.110 53.338 1.772 RESID 90 (K): CB 33.455 33.455 34.082 -0.627 RESID 90 (K): H 8.231 8.231 8.659 -0.428 RESID 91 (K): N 119.291 119.291 121.538 -2.247 RESID 91 (K): HA 4.048 4.048 4.337 -0.289 RESID 91 (K): CA 59.171 59.171 57.719 1.452 RESID 91 (K): CB 32.219 32.219 31.968 0.251 RESID 91 (K): H 8.162 8.162 8.727 -0.565 RESID 92 (G): N 112.991 112.991 113.835 -0.844 RESID 92 (G): CA 45.136 45.136 45.581 -0.445 RESID 92 (G): H 8.783 8.783 8.196 0.587 RESID 93 (V): N 122.937 122.937 123.953 -1.016 RESID 93 (V): HA 3.730 3.730 3.861 -0.131 RESID 93 (V): CA 64.911 64.911 64.831 0.080 RESID 93 (V): CB 29.998 29.998 31.884 -1.886 RESID 93 (V): H 8.363 8.363 7.660 0.703 RESID 94 (A): N 119.882 119.882 119.242 0.640 RESID 94 (A): HA 4.096 4.096 4.264 -0.168 RESID 94 (A): CB 18.669 18.669 19.203 -0.534 RESID 94 (A): H 7.960 7.960 8.386 -0.426 RESID 95 (D): N 114.705 114.705 119.920 -5.215 RESID 95 (D): HA 4.492 4.492 4.818 -0.326 RESID 95 (D): CA 54.861 54.861 53.565 1.296 RESID 95 (D): CB 40.883 40.883 39.965 0.918 RESID 95 (D): H 7.360 7.360 7.773 -0.413 RESID 96 (L): N 120.424 120.424 121.741 -1.317 RESID 96 (L): HA 4.458 4.458 4.552 -0.094 RESID 96 (L): CA 54.357 54.357 53.636 0.721 RESID 96 (L): CB 42.433 42.433 45.853 -3.420 RESID 96 (L): H 7.389 7.389 7.740 -0.351 RESID 97 (D): N 123.018 123.018 121.220 1.798 RESID 97 (D): HA 4.530 4.530 4.626 -0.096 RESID 97 (D): CA 52.835 52.835 54.433 -1.598 RESID 97 (D): CB 40.502 40.502 42.288 -1.786 RESID 97 (D): H 8.473 8.473 8.331 0.142 RESID 98 (N): N 117.692 117.692 120.894 -3.202 RESID 98 (N): HA 4.136 4.136 4.432 -0.296 RESID 98 (N): CA 56.865 56.865 56.302 0.563 RESID 98 (N): CB 36.940 36.940 38.788 -1.848 RESID 98 (N): H 8.651 8.651 8.701 -0.050 RESID 99 (R): N 120.819 120.819 119.149 1.670 RESID 99 (R): HA 4.053 4.053 3.993 0.060 RESID 99 (R): CA 59.498 59.498 58.824 0.674 RESID 99 (R): CB 29.317 29.317 30.132 -0.815 RESID 99 (R): H 8.191 8.191 8.402 -0.211 RESID 100 (A): N 122.928 122.928 121.188 1.740 RESID 100 (A): HA 4.151 4.151 4.223 -0.071 RESID 100 (A): CA 55.049 55.049 54.336 0.713 RESID 100 (A): CB 18.997 18.997 18.205 0.792 RESID 100 (A): H 8.524 8.524 7.267 1.257 RESID 101 (L): N 120.795 120.795 119.042 1.753 RESID 101 (L): HA 4.098 4.098 3.941 0.157 RESID 101 (L): CA 58.235 58.235 57.806 0.429 RESID 101 (L): CB 41.509 41.509 41.396 0.113 RESID 101 (L): H 8.961 8.961 7.896 1.065 RESID 102 (S): N 115.314 115.314 113.557 1.757 RESID 102 (S): HA 4.123 4.123 4.140 -0.017 RESID 102 (S): CB 62.761 62.761 62.582 0.179 RESID 102 (S): H 8.459 8.459 7.832 0.627 RESID 103 (E): N 122.468 122.468 120.617 1.851 RESID 103 (E): HA 4.130 4.130 4.112 0.018 RESID 103 (E): CA 59.468 59.468 58.788 0.680 RESID 103 (E): CB 29.528 29.528 29.467 0.061 RESID 103 (E): H 8.492 8.492 7.445 1.047 RESID 104 (A): N 123.159 123.159 122.389 0.770 RESID 104 (A): HA 4.090 4.090 4.141 -0.051 RESID 104 (A): CA 55.242 55.242 54.842 0.400 RESID 104 (A): CB 17.827 17.827 18.389 -0.562 RESID 104 (A): H 8.074 8.074 8.207 -0.133 RESID 105 (L): N 116.602 116.602 117.801 -1.199 RESID 105 (L): HA 3.552 3.552 3.899 -0.347 RESID 105 (L): CA 58.404 58.404 57.714 0.690 RESID 105 (L): CB 41.619 41.619 41.661 -0.042 RESID 105 (L): H 8.318 8.318 7.626 0.692 RESID 106 (E): N 117.564 117.564 118.172 -0.608 RESID 106 (E): HA 4.232 4.232 4.339 -0.107 RESID 106 (E): CA 60.416 60.416 58.843 1.573 RESID 106 (E): CB 28.925 28.925 29.266 -0.341 RESID 106 (E): H 8.009 8.009 8.032 -0.023 RESID 107 (K): N 117.286 117.286 120.196 -2.910 RESID 107 (K): HA 3.974 3.974 4.173 -0.199 RESID 107 (K): CA 59.907 59.907 58.485 1.422 RESID 107 (K): CB 32.381 32.381 32.078 0.303 RESID 107 (K): H 7.787 7.787 7.739 0.048 RESID 108 (L): N 120.504 120.504 113.816 6.688 RESID 108 (L): HA 3.979 3.979 4.512 -0.533 RESID 108 (L): CA 57.817 57.817 56.325 1.492 RESID 108 (L): CB 42.300 42.300 40.603 1.697 RESID 108 (L): H 7.875 7.875 7.602 0.273 RESID 109 (W): N 120.547 120.547 122.056 -1.509 RESID 109 (W): CA 59.887 59.887 59.528 0.359 RESID 109 (W): CB 30.763 30.763 31.657 -0.894 RESID 109 (W): H 9.048 9.048 7.958 1.090 RESID 110 (R): N 117.678 117.678 120.335 -2.657 RESID 110 (R): HA 4.074 4.074 3.492 0.582 RESID 110 (R): CA 60.243 60.243 60.391 -0.148 RESID 110 (R): CB 29.641 29.641 29.817 -0.176 RESID 110 (R): H 8.425 8.425 8.823 -0.398 RESID 111 (R): N 121.156 121.156 118.407 2.749 RESID 111 (R): HA 4.175 4.175 4.030 0.145 RESID 111 (R): CA 59.068 59.068 58.534 0.534 RESID 111 (R): CB 29.070 29.070 29.399 -0.329 RESID 111 (R): H 8.100 8.100 7.848 0.252 RESID 112 (H): N 118.118 118.118 118.255 -0.137 RESID 112 (H): HA 4.303 4.303 4.326 -0.023 RESID 112 (H): CA 61.535 61.535 59.309 2.226 RESID 112 (H): CB 31.917 31.917 30.103 1.814 RESID 112 (H): H 8.250 8.250 7.860 0.390 RESID 113 (C): N 117.579 117.579 117.696 -0.117 RESID 113 (C): HA 4.264 4.264 4.132 0.132 RESID 113 (C): CA 64.136 64.136 62.675 1.461 RESID 113 (C): CB 26.785 26.785 27.869 -1.085 RESID 113 (C): H 8.181 8.181 8.344 -0.163 RESID 114 (R): N 120.172 120.172 120.360 -0.188 RESID 114 (R): HA 4.147 4.147 3.972 0.175 RESID 114 (R): CA 59.050 59.050 58.691 0.359 RESID 114 (R): CB 29.818 29.818 29.342 0.476 RESID 114 (R): H 7.870 7.870 8.032 -0.162 RESID 115 (L): N 120.720 120.720 119.209 1.511 RESID 115 (L): HA 4.117 4.117 4.182 -0.065 RESID 115 (L): CA 57.362 57.362 57.432 -0.070 RESID 115 (L): CB 41.902 41.902 41.857 0.045 RESID 115 (L): H 8.690 8.690 7.699 0.991 RESID 116 (A): N 119.118 119.118 120.743 -1.625 RESID 116 (A): HA 4.367 4.367 4.094 0.273 RESID 116 (A): CB 19.088 19.088 18.555 0.533 RESID 116 (A): H 7.751 7.751 7.428 0.323 RESID 117 (R): N 117.010 117.010 117.229 -0.219 RESID 117 (R): HA 4.388 4.388 4.252 0.136 RESID 117 (R): CA 57.046 57.046 56.820 0.226 RESID 117 (R): CB 30.858 30.858 31.705 -0.847 RESID 117 (R): H 7.602 7.602 7.992 -0.390 RESID 118 (G): N 108.836 108.836 107.051 1.785 RESID 118 (G): CA 45.566 45.566 45.285 0.281 RESID 118 (G): H 8.087 8.087 8.188 -0.101 N HA C CA CB H RESID 4 (L): 1.919 0.584 ----- -1.542 0.909 -0.024 RESID 5 (A): 6.174 0.018 ----- ----- -0.497 0.912 RESID 6 (F): 4.809 ----- ----- ----- ----- 0.211 RESID 7 (P): ----- -0.230 ----- 0.324 -0.089 ----- RESID 8 (R): 2.428 -0.437 ----- 2.556 -0.036 -0.010 RESID 9 (E): -2.119 -0.021 ----- 0.864 -1.319 1.380 RESID 10 (L): -3.044 0.289 ----- -1.453 -0.222 -0.258 RESID 11 (R): -3.629 0.638 ----- 0.377 1.854 -0.015 RESID 12 (L): -6.111 0.036 ----- -0.806 -0.943 -1.391 RESID 13 (L): -1.171 0.324 ----- 0.722 5.443 0.312 RESID 14 (T): -7.568 0.275 ----- ----- ----- 0.081 RESID 16 (S): ----- -0.484 ----- ----- -3.728 ----- RESID 17 (Q): -3.258 -0.047 ----- -1.366 0.187 -0.954 RESID 18 (F): -1.128 ----- ----- 0.113 -0.119 -0.755 RESID 19 (T): 2.377 -0.350 ----- 1.968 1.216 0.128 RESID 20 (F): -2.412 -0.760 ----- ----- -2.538 -0.456 RESID 21 (V): -0.189 -0.881 ----- 1.185 0.332 -1.915 RESID 22 (F): -5.596 -0.198 ----- ----- -0.007 -0.117 RESID 23 (Q): -1.698 0.077 ----- 0.606 -0.017 0.383 RESID 24 (Q): -2.009 -0.197 ----- 1.387 -0.834 -0.827 RESID 25 (P): ----- 0.550 ----- 1.187 0.655 ----- RESID 26 (Q): -3.592 ----- ----- 0.497 1.176 1.574 RESID 27 (R): 2.565 0.961 ----- 0.523 5.721 0.575 RESID 28 (A): -3.250 0.021 ----- ----- 0.001 0.386 RESID 29 (G): 0.473 ----- ----- 2.619 ----- 0.181 RESID 30 (T): -2.393 0.622 ----- ----- ----- 0.641 RESID 31 (P): ----- 0.062 ----- -0.113 -0.973 ----- RESID 32 (Q): -4.974 0.017 ----- 0.583 0.267 -1.272 RESID 33 (I): -0.347 ----- ----- 0.087 3.152 -0.548 RESID 34 (T): -3.155 0.412 ----- -0.875 2.825 -0.175 RESID 35 (I): -5.339 1.072 ----- 0.428 3.042 0.989 RESID 36 (L): 2.704 1.077 ----- -1.054 2.913 0.841 RESID 37 (G): -3.275 ----- ----- 1.160 ----- 1.067 RESID 38 (R): -3.657 -0.058 ----- 0.454 1.482 -0.425 RESID 39 (L): 5.564 ----- ----- ----- 0.887 0.509 RESID 40 (N): -3.476 ----- ----- -0.620 0.555 0.043 RESID 41 (S): -0.778 -0.276 ----- ----- -0.343 0.159 RESID 42 (L): -0.923 -0.088 ----- -1.239 1.097 0.177 RESID 43 (G): -0.866 ----- ----- -0.169 ----- 0.267 RESID 44 (H): -5.167 0.355 ----- ----- ----- -0.657 RESID 45 (P): ----- 0.941 ----- -0.563 2.481 ----- RESID 46 (R): -4.432 0.707 ----- 2.230 9.486 0.820 RESID 47 (I): -7.998 1.740 ----- -2.502 3.082 1.288 RESID 48 (G): -1.411 ----- ----- 0.461 ----- 0.874 RESID 49 (L): -4.226 0.310 ----- 0.554 1.165 0.507 RESID 50 (T): -3.778 -0.032 ----- ----- ----- 0.170 RESID 51 (V): ----- -0.019 ----- -0.659 -1.835 ----- RESID 52 (A): 0.750 ----- ----- ----- -2.106 0.979 RESID 53 (K): 5.822 0.131 ----- -0.945 -0.365 0.266 RESID 54 (K): 0.126 -0.154 ----- 0.029 0.063 -0.227 RESID 55 (N): -2.060 0.073 ----- -1.749 -0.289 -0.122 RESID 56 (V): 2.164 -0.116 ----- 0.592 -0.241 -0.340 RESID 57 (R): -0.631 -0.197 ----- 1.781 0.246 -0.118 RESID 58 (R): -0.728 0.072 ----- ----- ----- 0.355 RESID 60 (H): 0.664 0.124 ----- -0.098 0.433 -1.109 RESID 61 (E): 1.018 0.191 ----- -0.935 0.915 -1.205 RESID 62 (R): 0.234 -0.345 ----- 2.057 -0.344 0.214 RESID 63 (N): -0.565 -0.133 ----- 0.712 -0.200 0.523 RESID 64 (R): 2.738 -0.010 ----- 1.175 0.801 0.010 RESID 65 (I): -0.966 -0.409 ----- 1.895 0.864 0.113 RESID 66 (K): 4.274 -0.380 ----- 1.875 0.428 0.759 RESID 67 (R): -0.650 -0.279 ----- 1.351 -0.532 0.633 RESID 68 (L): -2.575 0.088 ----- -0.704 0.058 0.148 RESID 69 (T): 8.390 ----- ----- 2.498 ----- 0.629 RESID 70 (R): 0.418 ----- ----- 2.158 -0.137 0.118 RESID 71 (E): 0.303 0.087 ----- 0.325 -0.331 -0.239 RESID 72 (S): 0.408 -0.033 ----- 0.624 -0.650 0.569 RESID 73 (F): -0.498 -1.145 ----- ----- 0.690 -1.022 RESID 74 (R): 0.620 -0.384 ----- 0.717 -0.085 0.723 RESID 75 (L): -1.515 -0.259 ----- 2.307 0.466 0.441 RESID 76 (R): -4.614 -0.126 ----- -0.676 1.638 -0.698 RESID 77 (Q): 0.971 ----- ----- 1.529 0.229 -0.561 RESID 78 (H): -1.403 -0.187 ----- 1.113 -0.185 0.067 RESID 79 (E): -0.481 -0.227 ----- 0.052 1.022 -0.324 RESID 80 (L): -1.028 -0.331 ----- ----- ----- -0.556 RESID 81 (P): ----- 0.082 ----- -1.355 0.063 ----- RESID 82 (A): -7.823 -0.636 ----- ----- -2.361 -0.074 RESID 83 (M): 1.612 -0.202 ----- 0.281 -1.485 0.018 RESID 84 (D): 0.691 0.363 ----- 0.355 0.569 0.183 RESID 85 (F): 3.460 1.160 ----- ----- -0.226 0.634 RESID 86 (V): -0.719 -0.309 ----- 0.641 0.872 0.803 RESID 87 (V): -2.437 0.188 ----- -0.294 -0.320 -0.489 RESID 88 (V): -0.833 0.096 ----- 0.391 1.254 0.390 RESID 89 (A): -3.940 0.188 ----- ----- 1.147 -0.150 RESID 90 (K): -1.291 -0.084 ----- 1.772 -0.627 -0.428 RESID 91 (K): -2.247 -0.289 ----- 1.452 0.251 -0.565 RESID 92 (G): -0.844 ----- ----- -0.445 ----- 0.587 RESID 93 (V): -1.016 -0.131 ----- 0.080 -1.886 0.703 RESID 94 (A): 0.640 -0.168 ----- ----- -0.534 -0.426 RESID 95 (D): -5.215 -0.326 ----- 1.296 0.918 -0.413 RESID 96 (L): -1.317 -0.094 ----- 0.721 -3.420 -0.351 RESID 97 (D): 1.798 -0.096 ----- -1.598 -1.786 0.142 RESID 98 (N): -3.202 -0.296 ----- 0.563 -1.848 -0.050 RESID 99 (R): 1.670 0.060 ----- 0.674 -0.815 -0.211 RESID 100 (A): 1.740 -0.071 ----- 0.713 0.792 1.257 RESID 101 (L): 1.753 0.157 ----- 0.429 0.113 1.065 RESID 102 (S): 1.757 -0.017 ----- ----- 0.179 0.627 RESID 103 (E): 1.851 0.018 ----- 0.680 0.061 1.047 RESID 104 (A): 0.770 -0.051 ----- 0.400 -0.562 -0.133 RESID 105 (L): -1.199 -0.347 ----- 0.690 -0.042 0.692 RESID 106 (E): -0.608 -0.107 ----- 1.573 -0.341 -0.023 RESID 107 (K): -2.910 -0.199 ----- 1.422 0.303 0.048 RESID 108 (L): 6.688 -0.533 ----- 1.492 1.697 0.273 RESID 109 (W): -1.509 ----- ----- 0.359 -0.894 1.090 RESID 110 (R): -2.657 0.582 ----- -0.148 -0.176 -0.398 RESID 111 (R): 2.749 0.145 ----- 0.534 -0.329 0.252 RESID 112 (H): -0.137 -0.023 ----- 2.226 1.814 0.390 RESID 113 (C): -0.117 0.132 ----- 1.461 -1.085 -0.163 RESID 114 (R): -0.188 0.175 ----- 0.359 0.476 -0.162 RESID 115 (L): 1.511 -0.065 ----- -0.070 0.045 0.991 RESID 116 (A): -1.625 0.273 ----- ----- 0.533 0.323 RESID 117 (R): -0.219 0.136 ----- 0.226 -0.847 -0.390 RESID 118 (G): 1.785 ----- ----- 0.281 ----- -0.101 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 106 Average Difference: 0.701 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 108 Average Difference: -0.050 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 92 Average Difference: -0.461 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 100 Average Difference: -0.293 +/- 1.734 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 106 Average Difference: -0.110 +/- 0.636 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.384 0.807 RESID 3 (K): CB 32.966 32.966 34.058 -1.092 RESID 4 (L): N 125.667 125.667 123.075 2.592 RESID 4 (L): HA 4.387 4.387 4.507 -0.120 RESID 4 (L): CA 54.667 54.667 54.798 -0.132 RESID 4 (L): CB 42.618 42.618 41.892 0.726 RESID 4 (L): H 8.498 8.498 8.480 0.018 RESID 5 (A): N 126.419 126.419 130.018 -3.599 RESID 5 (A): HA 4.371 4.371 4.511 -0.140 RESID 5 (A): CB 19.337 19.337 19.831 -0.494 RESID 5 (A): H 8.435 8.435 8.427 0.008 RESID 6 (F): N 124.718 124.718 118.756 5.962 RESID 6 (F): H 8.714 8.714 7.685 1.029 RESID 7 (P): HA 4.236 4.236 4.595 -0.359 RESID 7 (P): CA 63.736 63.736 62.880 0.856 RESID 7 (P): CB 32.402 32.402 32.803 -0.402 RESID 8 (R): N 124.351 124.351 122.198 2.153 RESID 8 (R): HA 3.784 3.784 4.199 -0.415 RESID 8 (R): CA 59.972 59.972 57.663 2.309 RESID 8 (R): CB 30.256 30.256 29.877 0.379 RESID 8 (R): H 8.650 8.650 8.815 -0.165 RESID 9 (E): N 117.015 117.015 120.178 -3.163 RESID 9 (E): HA 4.241 4.241 4.379 -0.138 RESID 9 (E): CA 58.536 58.536 57.228 1.308 RESID 9 (E): CB 28.286 28.286 28.308 -0.022 RESID 9 (E): H 9.522 9.522 8.666 0.856 RESID 10 (L): N 116.269 116.269 120.248 -3.979 RESID 10 (L): HA 4.682 4.682 4.297 0.385 RESID 10 (L): CA 54.324 54.324 56.668 -2.344 RESID 10 (L): CB 42.305 42.305 41.624 0.681 RESID 10 (L): H 7.285 7.285 7.640 -0.355 RESID 11 (R): N 116.982 116.982 116.203 0.779 RESID 11 (R): HA 5.045 5.045 4.148 0.897 RESID 11 (R): CA 55.671 55.671 57.843 -2.172 RESID 11 (R): CB 32.827 32.827 30.442 2.385 RESID 11 (R): H 7.618 7.618 7.531 0.087 RESID 12 (L): N 119.127 119.127 122.031 -2.904 RESID 12 (L): HA 4.329 4.329 4.405 -0.076 RESID 12 (L): CA 54.115 54.115 53.760 0.355 RESID 12 (L): CB 41.683 41.683 42.572 -0.889 RESID 12 (L): H 7.289 7.289 7.542 -0.253 RESID 13 (L): N 123.181 123.181 127.530 -4.349 RESID 13 (L): HA 4.747 4.747 3.732 1.015 RESID 13 (L): CA 56.190 56.190 53.728 2.462 RESID 13 (L): CB 46.234 46.234 41.750 4.484 RESID 13 (L): H 8.816 8.816 8.387 0.429 RESID 14 (T): N 111.810 111.810 116.787 -4.977 RESID 14 (T): HA 5.104 5.104 4.504 0.600 RESID 14 (T): H 8.321 8.321 7.267 1.054 RESID 16 (S): HA 4.282 4.282 4.549 -0.267 RESID 16 (S): CB 62.228 62.228 62.726 -0.498 RESID 17 (Q): N 122.336 122.336 126.075 -3.739 RESID 17 (Q): HA 4.078 4.078 4.258 -0.180 RESID 17 (Q): CA 58.122 58.122 58.800 -0.677 RESID 17 (Q): CB 29.103 29.103 28.906 0.197 RESID 17 (Q): H 7.967 7.967 8.923 -0.956 RESID 18 (F): N 119.658 119.658 119.721 -0.063 RESID 18 (F): CA 61.640 61.640 61.041 0.599 RESID 18 (F): CB 38.490 38.490 38.994 -0.504 RESID 18 (F): H 7.733 7.733 8.466 -0.733 RESID 19 (T): N 116.141 116.141 115.284 0.857 RESID 19 (T): HA 3.911 3.911 4.191 -0.280 RESID 19 (T): CA 67.058 67.058 64.814 2.244 RESID 19 (T): CB 68.790 68.790 69.559 -0.769 RESID 19 (T): H 8.622 8.622 7.869 0.753 RESID 20 (F): N 119.904 119.904 123.952 -4.048 RESID 20 (F): HA 4.149 4.149 4.429 -0.280 RESID 20 (F): CB 39.260 39.260 39.007 0.253 RESID 20 (F): H 7.728 7.728 7.882 -0.154 RESID 21 (V): N 117.896 117.896 113.208 4.688 RESID 21 (V): HA 3.082 3.082 3.929 -0.847 RESID 21 (V): CA 66.336 66.336 63.014 3.322 RESID 21 (V): CB 31.589 31.589 31.517 0.072 RESID 21 (V): H 6.861 6.861 7.757 -0.896 RESID 22 (F): N 114.352 114.352 119.348 -4.996 RESID 22 (F): HA 4.011 4.011 4.434 -0.423 RESID 22 (F): CB 38.585 38.585 39.101 -0.516 RESID 22 (F): H 7.653 7.653 7.637 0.016 RESID 23 (Q): N 116.245 116.245 118.575 -2.330 RESID 23 (Q): HA 4.033 4.033 4.172 -0.139 RESID 23 (Q): CA 58.415 58.415 57.652 0.763 RESID 23 (Q): CB 28.950 28.950 29.341 -0.391 RESID 23 (Q): H 7.928 7.928 8.237 -0.309 RESID 24 (Q): N 114.087 114.087 117.991 -3.904 RESID 24 (Q): HA 4.425 4.425 4.683 -0.258 RESID 24 (Q): CA 54.691 54.691 53.523 1.168 RESID 24 (Q): CB 29.457 29.457 30.028 -0.571 RESID 24 (Q): H 6.731 6.731 8.078 -1.347 RESID 25 (P): HA 5.028 5.028 4.952 0.076 RESID 25 (P): CA 63.179 63.179 61.849 1.330 RESID 25 (P): CB 32.577 32.577 32.306 0.271 RESID 26 (Q): N 120.107 120.107 124.484 -4.377 RESID 26 (Q): CA 55.279 55.279 55.036 0.243 RESID 26 (Q): CB 30.556 30.556 29.551 1.005 RESID 26 (Q): H 9.622 9.622 8.966 0.656 RESID 27 (R): N 125.712 125.712 126.615 -0.903 RESID 27 (R): HA 5.220 5.220 4.266 0.954 RESID 27 (R): CA 56.125 56.125 56.140 -0.015 RESID 27 (R): CB 34.641 34.641 29.711 4.930 RESID 27 (R): H 9.068 9.068 8.927 0.141 RESID 28 (A): N 123.402 123.402 127.688 -4.286 RESID 28 (A): HA 4.514 4.514 4.515 -0.001 RESID 28 (A): CB 21.919 21.919 20.368 1.551 RESID 28 (A): H 8.102 8.102 8.322 -0.220 RESID 29 (G): N 109.532 109.532 108.101 1.431 RESID 29 (G): CA 46.884 46.884 45.204 1.680 RESID 29 (G): H 8.572 8.572 7.758 0.814 RESID 30 (T): N 113.168 113.168 110.348 2.820 RESID 30 (T): HA 4.953 4.953 4.982 -0.029 RESID 30 (T): H 9.199 9.199 8.347 0.852 RESID 31 (P): HA 4.297 4.297 4.497 -0.200 RESID 31 (P): CA 65.511 65.511 64.889 0.622 RESID 31 (P): CB 30.983 30.983 32.018 -1.035 RESID 32 (Q): N 110.281 110.281 116.857 -6.576 RESID 32 (Q): HA 4.195 4.195 4.325 -0.130 RESID 32 (Q): CA 58.478 58.478 57.024 1.454 RESID 32 (Q): CB 28.996 28.996 29.951 -0.956 RESID 32 (Q): H 7.403 7.403 8.329 -0.926 RESID 33 (I): N 118.254 118.254 116.814 1.440 RESID 33 (I): CA 60.240 60.240 60.397 -0.157 RESID 33 (I): CB 42.791 42.791 40.811 1.980 RESID 33 (I): H 7.353 7.353 7.971 -0.618 RESID 34 (T): N 122.650 122.650 126.270 -3.620 RESID 34 (T): HA 4.946 4.946 4.836 0.110 RESID 34 (T): CA 61.792 61.792 61.516 0.276 RESID 34 (T): CB 71.752 71.752 69.963 1.790 RESID 34 (T): H 8.787 8.787 9.090 -0.303 RESID 35 (I): N 123.778 123.778 128.671 -4.893 RESID 35 (I): HA 5.161 5.161 4.458 0.703 RESID 35 (I): CA 61.713 61.713 60.830 0.883 RESID 35 (I): CB 40.043 40.043 37.511 2.532 RESID 35 (I): H 9.109 9.109 9.005 0.104 RESID 36 (L): N 132.558 132.558 129.168 3.390 RESID 36 (L): HA 5.634 5.634 5.061 0.573 RESID 36 (L): CA 53.244 53.244 53.724 -0.480 RESID 36 (L): CB 44.498 44.498 43.245 1.253 RESID 36 (L): H 9.500 9.500 8.953 0.547 RESID 37 (G): N 106.940 106.940 109.876 -2.936 RESID 37 (G): CA 45.258 45.258 44.275 0.983 RESID 37 (G): H 9.058 9.058 8.263 0.795 RESID 38 (R): N 121.378 121.378 119.962 1.416 RESID 38 (R): HA 4.652 4.652 4.797 -0.145 RESID 38 (R): CA 56.285 56.285 54.360 1.925 RESID 38 (R): CB 35.176 35.176 33.425 1.751 RESID 38 (R): H 8.384 8.384 7.901 0.483 RESID 39 (L): N 129.596 129.596 121.919 7.677 RESID 39 (L): CB 42.472 42.472 39.386 3.086 RESID 39 (L): H 9.030 9.030 8.594 0.436 RESID 40 (N): N 119.921 119.921 124.786 -4.865 RESID 40 (N): CA 51.546 51.546 52.977 -1.431 RESID 40 (N): CB 41.088 41.088 39.608 1.480 RESID 40 (N): H 8.186 8.186 7.902 0.284 RESID 41 (S): N 112.600 112.600 119.703 -7.103 RESID 41 (S): HA 4.484 4.484 4.561 -0.077 RESID 41 (S): CB 62.949 62.949 62.057 0.892 RESID 41 (S): H 8.646 8.646 8.674 -0.028 RESID 42 (L): N 120.612 120.612 120.397 0.215 RESID 42 (L): HA 4.334 4.334 4.442 -0.108 RESID 42 (L): CA 54.828 54.828 53.928 0.900 RESID 42 (L): CB 43.713 43.713 41.283 2.430 RESID 42 (L): H 8.538 8.538 7.505 1.033 RESID 43 (G): N 105.922 105.922 108.346 -2.424 RESID 43 (G): CA 45.271 45.271 45.516 -0.245 RESID 43 (G): H 8.317 8.317 7.666 0.651 RESID 44 (H): N 114.144 114.144 117.817 -3.673 RESID 44 (H): HA 5.065 5.065 4.761 0.304 RESID 44 (H): H 7.145 7.145 8.031 -0.886 RESID 45 (P): HA 5.403 5.403 4.729 0.674 RESID 45 (P): CA 62.561 62.561 63.041 -0.480 RESID 45 (P): CB 33.097 33.097 31.424 1.673 RESID 46 (R): N 116.294 116.294 126.647 -10.353 RESID 46 (R): HA 5.156 5.156 4.628 0.528 RESID 46 (R): CA 56.154 56.154 54.301 1.853 RESID 46 (R): CB 37.970 37.970 31.895 6.075 RESID 46 (R): H 8.919 8.919 8.312 0.607 RESID 47 (I): N 117.069 117.069 128.386 -11.317 RESID 47 (I): HA 5.684 5.684 4.250 1.434 RESID 47 (I): CA 58.820 58.820 59.953 -1.133 RESID 47 (I): CB 41.712 41.712 37.942 3.770 RESID 47 (I): H 9.106 9.106 8.903 0.203 RESID 48 (G): N 116.903 116.903 117.506 -0.603 RESID 48 (G): CA 44.529 44.529 44.282 0.247 RESID 48 (G): H 9.276 9.276 9.160 0.116 RESID 49 (L): N 123.729 123.729 125.982 -2.253 RESID 49 (L): HA 5.441 5.441 4.346 1.095 RESID 49 (L): CA 54.362 54.362 55.355 -0.993 RESID 49 (L): CB 45.545 45.545 42.536 3.009 RESID 49 (L): H 8.957 8.957 7.804 1.153 RESID 50 (T): N 120.870 120.870 126.409 -5.539 RESID 50 (T): HA 4.616 4.616 4.578 0.038 RESID 50 (T): H 9.419 9.419 9.212 0.207 RESID 51 (V): HA 4.356 4.356 4.213 0.143 RESID 51 (V): CA 60.110 60.110 60.909 -0.799 RESID 51 (V): CB 32.291 32.291 31.799 0.492 RESID 52 (A): N 129.415 129.415 130.351 -0.936 RESID 52 (A): CB 19.312 19.312 19.733 -0.421 RESID 52 (A): H 9.046 9.046 8.202 0.844 RESID 53 (K): N 125.023 125.023 123.487 1.536 RESID 53 (K): HA 4.089 4.089 4.183 -0.094 RESID 53 (K): CA 58.735 58.735 56.835 1.900 RESID 53 (K): CB 32.096 32.096 29.712 2.384 RESID 53 (K): H 8.811 8.811 8.700 0.111 RESID 54 (K): N 114.126 114.126 116.658 -2.532 RESID 54 (K): HA 4.041 4.041 4.428 -0.387 RESID 54 (K): CA 57.953 57.953 56.363 1.590 RESID 54 (K): CB 31.930 31.930 33.301 -1.371 RESID 54 (K): H 8.073 8.073 8.291 -0.218 RESID 55 (N): N 115.234 115.234 117.658 -2.424 RESID 55 (N): HA 4.858 4.858 4.833 0.025 RESID 55 (N): CA 53.777 53.777 54.802 -1.025 RESID 55 (N): CB 39.529 39.529 39.807 -0.278 RESID 55 (N): H 7.434 7.434 7.914 -0.480 RESID 56 (V): N 121.000 121.000 120.464 0.536 RESID 56 (V): HA 4.173 4.173 4.264 -0.091 RESID 56 (V): CA 61.761 61.761 61.267 0.494 RESID 56 (V): CB 33.033 33.033 31.081 1.952 RESID 56 (V): H 7.764 7.764 7.316 0.448 RESID 57 (R): N 125.781 125.781 127.908 -2.127 RESID 57 (R): HA 4.200 4.200 4.088 0.112 RESID 57 (R): CA 58.646 58.646 58.196 0.450 RESID 57 (R): CB 31.004 31.004 30.753 0.251 RESID 57 (R): H 8.441 8.441 8.447 -0.006 RESID 58 (R): N 118.159 118.159 119.224 -1.065 RESID 58 (R): HA 4.594 4.594 4.395 0.199 RESID 58 (R): H 8.250 8.250 7.880 0.370 RESID 60 (H): N 116.957 116.957 116.310 0.647 RESID 60 (H): HA 4.435 4.435 4.424 0.011 RESID 60 (H): CA 59.605 59.605 58.820 0.785 RESID 60 (H): CB 29.947 29.947 29.874 0.073 RESID 60 (H): H 7.600 7.600 8.533 -0.933 RESID 61 (E): N 119.542 119.542 118.826 0.716 RESID 61 (E): HA 4.429 4.429 4.261 0.168 RESID 61 (E): CA 57.628 57.628 57.140 0.488 RESID 61 (E): CB 29.805 29.805 28.970 0.836 RESID 61 (E): H 6.702 6.702 7.833 -1.131 RESID 62 (R): N 120.227 120.227 118.777 1.450 RESID 62 (R): HA 3.733 3.733 4.107 -0.374 RESID 62 (R): CA 61.531 61.531 58.626 2.905 RESID 62 (R): CB 29.612 29.612 29.583 0.029 RESID 62 (R): H 7.951 7.951 7.589 0.362 RESID 63 (N): N 116.757 116.757 118.537 -1.780 RESID 63 (N): HA 4.434 4.434 4.505 -0.071 RESID 63 (N): CA 56.208 56.208 55.478 0.730 RESID 63 (N): CB 37.825 37.825 37.980 -0.155 RESID 63 (N): H 8.365 8.365 7.667 0.698 RESID 64 (R): N 123.093 123.093 119.353 3.740 RESID 64 (R): HA 4.056 4.056 4.231 -0.175 RESID 64 (R): CA 60.138 60.138 58.112 2.026 RESID 64 (R): CB 30.832 30.832 29.756 1.076 RESID 64 (R): H 7.770 7.770 7.547 0.223 RESID 65 (I): N 117.911 117.911 120.129 -2.218 RESID 65 (I): HA 3.525 3.525 3.777 -0.252 RESID 65 (I): CA 64.715 64.715 63.761 0.954 RESID 65 (I): CB 37.645 37.645 36.751 0.894 RESID 65 (I): H 8.121 8.121 7.514 0.607 RESID 66 (K): N 122.635 122.635 119.091 3.544 RESID 66 (K): HA 3.771 3.771 4.214 -0.443 RESID 66 (K): CA 60.935 60.935 58.969 1.966 RESID 66 (K): CB 32.424 32.424 32.083 0.341 RESID 66 (K): H 8.337 8.337 7.552 0.785 RESID 67 (R): N 119.137 119.137 120.485 -1.348 RESID 67 (R): HA 4.008 4.008 4.081 -0.073 RESID 67 (R): CA 59.989 59.989 59.502 0.487 RESID 67 (R): CB 30.035 30.035 30.163 -0.128 RESID 67 (R): H 8.257 8.257 7.442 0.815 RESID 68 (L): N 119.084 119.084 120.771 -1.687 RESID 68 (L): HA 4.108 4.108 4.100 0.008 RESID 68 (L): CA 58.022 58.022 58.434 -0.412 RESID 68 (L): CB 41.602 41.602 41.402 0.200 RESID 68 (L): H 8.427 8.427 8.491 -0.064 RESID 69 (T): N 118.019 118.019 111.242 6.777 RESID 69 (T): CA 67.701 67.701 65.820 1.881 RESID 69 (T): H 8.433 8.433 7.853 0.580 RESID 70 (R): N 122.713 122.713 122.268 0.445 RESID 70 (R): CA 61.410 61.410 59.212 2.198 RESID 70 (R): CB 30.050 30.050 29.938 0.112 RESID 70 (R): H 8.346 8.346 8.015 0.331 RESID 71 (E): N 118.890 118.890 117.157 1.733 RESID 71 (E): HA 4.266 4.266 4.180 0.086 RESID 71 (E): CA 59.481 59.481 58.321 1.161 RESID 71 (E): CB 29.316 29.316 29.233 0.083 RESID 71 (E): H 8.334 8.334 8.394 -0.060 RESID 72 (S): N 114.922 114.922 114.378 0.544 RESID 72 (S): HA 4.243 4.243 4.378 -0.135 RESID 72 (S): CA 61.292 61.292 61.040 0.252 RESID 72 (S): CB 63.065 63.065 63.782 -0.718 RESID 72 (S): H 8.205 8.205 7.869 0.336 RESID 73 (F): N 122.665 122.665 123.659 -0.994 RESID 73 (F): HA 3.109 3.109 4.117 -1.008 RESID 73 (F): CB 39.535 39.535 39.412 0.123 RESID 73 (F): H 7.788 7.788 8.475 -0.687 RESID 74 (R): N 119.417 119.417 117.135 2.282 RESID 74 (R): HA 3.897 3.897 4.220 -0.323 RESID 74 (R): CA 59.201 59.201 57.397 1.804 RESID 74 (R): CB 29.981 29.981 29.744 0.237 RESID 74 (R): H 8.580 8.580 8.032 0.548 RESID 75 (L): N 117.144 117.144 120.038 -2.894 RESID 75 (L): HA 4.096 4.096 4.381 -0.285 RESID 75 (L): CA 57.217 57.217 56.099 1.118 RESID 75 (L): CB 42.788 42.788 43.234 -0.446 RESID 75 (L): H 7.903 7.903 7.498 0.405 RESID 76 (R): N 113.888 113.888 119.346 -5.458 RESID 76 (R): HA 4.423 4.423 4.217 0.206 RESID 76 (R): CA 54.487 54.487 55.562 -1.075 RESID 76 (R): CB 31.867 31.867 29.487 2.380 RESID 76 (R): H 6.736 6.736 7.171 -0.435 RESID 77 (Q): N 120.009 120.009 118.088 1.921 RESID 77 (Q): CA 60.256 60.256 57.903 2.353 RESID 77 (Q): CB 28.588 28.588 27.122 1.466 RESID 77 (Q): H 7.273 7.273 8.163 -0.890 RESID 78 (H): N 114.954 114.954 116.430 -1.476 RESID 78 (H): HA 4.445 4.445 4.596 -0.151 RESID 78 (H): CA 57.800 57.800 56.931 0.869 RESID 78 (H): CB 29.402 29.402 30.388 -0.986 RESID 78 (H): H 8.389 8.389 7.802 0.587 RESID 79 (E): N 118.231 118.231 117.907 0.324 RESID 79 (E): HA 4.407 4.407 4.366 0.041 RESID 79 (E): CA 55.392 55.392 55.882 -0.490 RESID 79 (E): CB 31.296 31.296 31.890 -0.594 RESID 79 (E): H 7.717 7.717 7.964 -0.247 RESID 80 (L): N 119.751 119.751 121.270 -1.519 RESID 80 (L): HA 4.554 4.554 4.784 -0.230 RESID 80 (L): H 6.859 6.859 7.420 -0.561 RESID 81 (P): HA 4.571 4.571 4.552 0.019 RESID 81 (P): CA 61.725 61.725 62.411 -0.686 RESID 81 (P): CB 32.332 32.332 32.007 0.326 RESID 82 (A): N 122.525 122.525 129.331 -6.806 RESID 82 (A): HA 3.758 3.758 4.497 -0.739 RESID 82 (A): CB 15.908 15.908 19.233 -3.325 RESID 82 (A): H 8.425 8.425 8.349 0.076 RESID 83 (M): N 122.963 122.963 120.930 2.033 RESID 83 (M): HA 4.387 4.387 4.668 -0.281 RESID 83 (M): CA 54.002 54.002 54.547 -0.545 RESID 83 (M): CB 35.655 35.655 36.618 -0.963 RESID 83 (M): H 7.851 7.851 8.277 -0.426 RESID 84 (D): N 121.733 121.733 120.889 0.844 RESID 84 (D): HA 4.752 4.752 4.706 0.046 RESID 84 (D): CA 53.638 53.638 53.647 -0.009 RESID 84 (D): CB 41.990 41.990 41.562 0.428 RESID 84 (D): H 8.393 8.393 8.409 -0.016 RESID 85 (F): N 121.368 121.368 123.166 -1.798 RESID 85 (F): HA 5.956 5.956 5.131 0.825 RESID 85 (F): CB 42.080 42.080 43.257 -1.177 RESID 85 (F): H 8.849 8.849 8.507 0.342 RESID 86 (V): N 120.431 120.431 117.326 3.105 RESID 86 (V): HA 4.616 4.616 4.907 -0.291 RESID 86 (V): CA 60.874 60.874 60.100 0.774 RESID 86 (V): CB 34.882 34.882 33.368 1.514 RESID 86 (V): H 9.407 9.407 9.430 -0.023 RESID 87 (V): N 127.860 127.860 127.183 0.677 RESID 87 (V): HA 4.617 4.617 4.423 0.194 RESID 87 (V): CA 61.420 61.420 60.745 0.675 RESID 87 (V): CB 32.122 32.122 31.153 0.969 RESID 87 (V): H 8.843 8.843 8.751 0.092 RESID 88 (V): N 128.150 128.150 129.316 -1.166 RESID 88 (V): HA 4.655 4.655 4.506 0.149 RESID 88 (V): CA 61.265 61.265 61.258 0.007 RESID 88 (V): CB 33.439 33.439 32.029 1.411 RESID 88 (V): H 9.538 9.538 9.177 0.361 RESID 89 (A): N 128.337 128.337 132.090 -3.753 RESID 89 (A): HA 4.604 4.604 4.487 0.117 RESID 89 (A): CB 20.871 20.871 20.005 0.866 RESID 89 (A): H 8.170 8.170 8.065 0.105 RESID 90 (K): N 123.110 123.110 122.204 0.906 RESID 90 (K): HA 4.477 4.477 4.532 -0.055 RESID 90 (K): CA 55.110 55.110 53.360 1.750 RESID 90 (K): CB 33.455 33.455 33.883 -0.428 RESID 90 (K): H 8.231 8.231 8.170 0.061 RESID 91 (K): N 119.291 119.291 119.253 0.038 RESID 91 (K): HA 4.048 4.048 4.342 -0.294 RESID 91 (K): CA 59.171 59.171 57.585 1.586 RESID 91 (K): CB 32.219 32.219 32.326 -0.107 RESID 91 (K): H 8.162 8.162 8.422 -0.260 RESID 92 (G): N 112.991 112.991 111.936 1.055 RESID 92 (G): CA 45.136 45.136 45.209 -0.073 RESID 92 (G): H 8.783 8.783 8.534 0.249 RESID 93 (V): N 122.937 122.937 120.888 2.049 RESID 93 (V): HA 3.730 3.730 3.795 -0.065 RESID 93 (V): CA 64.911 64.911 64.971 -0.060 RESID 93 (V): CB 29.998 29.998 31.694 -1.696 RESID 93 (V): H 8.363 8.363 7.547 0.816 RESID 94 (A): N 119.882 119.882 118.377 1.505 RESID 94 (A): HA 4.096 4.096 4.199 -0.103 RESID 94 (A): CB 18.669 18.669 18.945 -0.276 RESID 94 (A): H 7.960 7.960 7.964 -0.004 RESID 95 (D): N 114.705 114.705 119.983 -5.278 RESID 95 (D): HA 4.492 4.492 4.780 -0.288 RESID 95 (D): CA 54.861 54.861 53.301 1.560 RESID 95 (D): CB 40.883 40.883 39.642 1.241 RESID 95 (D): H 7.360 7.360 7.779 -0.419 RESID 96 (L): N 120.424 120.424 119.340 1.084 RESID 96 (L): HA 4.458 4.458 4.657 -0.199 RESID 96 (L): CA 54.357 54.357 53.719 0.638 RESID 96 (L): CB 42.433 42.433 43.243 -0.810 RESID 96 (L): H 7.389 7.389 7.456 -0.067 RESID 97 (D): N 123.018 123.018 118.667 4.351 RESID 97 (D): HA 4.530 4.530 4.921 -0.391 RESID 97 (D): CA 52.835 52.835 53.170 -0.335 RESID 97 (D): CB 40.502 40.502 43.621 -3.119 RESID 97 (D): H 8.473 8.473 8.354 0.119 RESID 98 (N): N 117.692 117.692 121.419 -3.727 RESID 98 (N): HA 4.136 4.136 4.411 -0.275 RESID 98 (N): CA 56.865 56.865 56.250 0.615 RESID 98 (N): CB 36.940 36.940 38.609 -1.669 RESID 98 (N): H 8.651 8.651 8.781 -0.130 RESID 99 (R): N 120.819 120.819 120.087 0.732 RESID 99 (R): HA 4.053 4.053 4.238 -0.185 RESID 99 (R): CA 59.498 59.498 58.702 0.797 RESID 99 (R): CB 29.317 29.317 30.658 -1.341 RESID 99 (R): H 8.191 8.191 8.670 -0.479 RESID 100 (A): N 122.928 122.928 122.006 0.922 RESID 100 (A): HA 4.151 4.151 4.396 -0.245 RESID 100 (A): CA 55.049 55.049 54.711 0.338 RESID 100 (A): CB 18.997 18.997 18.716 0.281 RESID 100 (A): H 8.524 8.524 7.783 0.741 RESID 101 (L): N 120.795 120.795 115.998 4.797 RESID 101 (L): HA 4.098 4.098 4.108 -0.010 RESID 101 (L): CA 58.235 58.235 58.111 0.124 RESID 101 (L): CB 41.509 41.509 41.058 0.451 RESID 101 (L): H 8.961 8.961 8.385 0.576 RESID 102 (S): N 115.314 115.314 114.312 1.002 RESID 102 (S): HA 4.123 4.123 4.186 -0.063 RESID 102 (S): CB 62.761 62.761 62.908 -0.147 RESID 102 (S): H 8.459 8.459 7.774 0.685 RESID 103 (E): N 122.468 122.468 121.050 1.418 RESID 103 (E): HA 4.130 4.130 4.175 -0.045 RESID 103 (E): CA 59.468 59.468 58.749 0.719 RESID 103 (E): CB 29.528 29.528 29.625 -0.097 RESID 103 (E): H 8.492 8.492 7.457 1.035 RESID 104 (A): N 123.159 123.159 120.726 2.433 RESID 104 (A): HA 4.090 4.090 4.245 -0.155 RESID 104 (A): CA 55.242 55.242 54.114 1.128 RESID 104 (A): CB 17.827 17.827 18.974 -1.147 RESID 104 (A): H 8.074 8.074 8.147 -0.073 RESID 105 (L): N 116.602 116.602 120.358 -3.756 RESID 105 (L): HA 3.552 3.552 4.025 -0.473 RESID 105 (L): CA 58.404 58.404 57.912 0.492 RESID 105 (L): CB 41.619 41.619 42.197 -0.578 RESID 105 (L): H 8.318 8.318 7.634 0.684 RESID 106 (E): N 117.564 117.564 117.271 0.293 RESID 106 (E): HA 4.232 4.232 4.198 0.034 RESID 106 (E): CA 60.416 60.416 59.028 1.388 RESID 106 (E): CB 28.925 28.925 28.713 0.212 RESID 106 (E): H 8.009 8.009 8.200 -0.191 RESID 107 (K): N 117.286 117.286 120.081 -2.795 RESID 107 (K): HA 3.974 3.974 4.156 -0.182 RESID 107 (K): CA 59.907 59.907 58.175 1.732 RESID 107 (K): CB 32.381 32.381 31.683 0.698 RESID 107 (K): H 7.787 7.787 7.604 0.183 RESID 108 (L): N 120.504 120.504 120.011 0.493 RESID 108 (L): HA 3.979 3.979 4.228 -0.249 RESID 108 (L): CA 57.817 57.817 58.782 -0.965 RESID 108 (L): CB 42.300 42.300 41.438 0.862 RESID 108 (L): H 7.875 7.875 7.662 0.213 RESID 109 (W): N 120.547 120.547 121.589 -1.042 RESID 109 (W): CA 59.887 59.887 61.494 -1.607 RESID 109 (W): CB 30.763 30.763 28.957 1.806 RESID 109 (W): H 9.048 9.048 7.648 1.400 RESID 110 (R): N 117.678 117.678 118.695 -1.017 RESID 110 (R): HA 4.074 4.074 4.171 -0.097 RESID 110 (R): CA 60.243 60.243 58.813 1.430 RESID 110 (R): CB 29.641 29.641 29.681 -0.040 RESID 110 (R): H 8.425 8.425 8.183 0.242 RESID 111 (R): N 121.156 121.156 119.547 1.609 RESID 111 (R): HA 4.175 4.175 4.006 0.169 RESID 111 (R): CA 59.068 59.068 58.355 0.713 RESID 111 (R): CB 29.070 29.070 29.858 -0.788 RESID 111 (R): H 8.100 8.100 8.390 -0.290 RESID 112 (H): N 118.118 118.118 115.452 2.666 RESID 112 (H): HA 4.303 4.303 4.742 -0.439 RESID 112 (H): CA 61.535 61.535 56.460 5.075 RESID 112 (H): CB 31.917 31.917 29.654 2.263 RESID 112 (H): H 8.250 8.250 7.749 0.501 RESID 113 (C): N 117.579 117.579 120.291 -2.712 RESID 113 (C): HA 4.264 4.264 4.637 -0.373 RESID 113 (C): CA 64.136 64.136 60.133 4.003 RESID 113 (C): CB 26.785 26.785 29.368 -2.583 RESID 113 (C): H 8.181 8.181 7.963 0.218 RESID 114 (R): N 120.172 120.172 120.947 -0.775 RESID 114 (R): HA 4.147 4.147 4.101 0.046 RESID 114 (R): CA 59.050 59.050 58.731 0.319 RESID 114 (R): CB 29.818 29.818 29.732 0.086 RESID 114 (R): H 7.870 7.870 7.653 0.217 RESID 115 (L): N 120.720 120.720 117.522 3.198 RESID 115 (L): HA 4.117 4.117 4.312 -0.195 RESID 115 (L): CA 57.362 57.362 57.252 0.110 RESID 115 (L): CB 41.902 41.902 41.779 0.123 RESID 115 (L): H 8.690 8.690 8.080 0.610 RESID 116 (A): N 119.118 119.118 118.129 0.989 RESID 116 (A): HA 4.367 4.367 4.216 0.151 RESID 116 (A): CB 19.088 19.088 19.097 -0.009 RESID 116 (A): H 7.751 7.751 7.282 0.469 RESID 117 (R): N 117.010 117.010 116.695 0.315 RESID 117 (R): HA 4.388 4.388 4.587 -0.199 RESID 117 (R): CA 57.046 57.046 54.770 2.276 RESID 117 (R): CB 30.858 30.858 30.964 -0.106 RESID 117 (R): H 7.602 7.602 7.764 -0.162 RESID 118 (G): N 108.836 108.836 107.681 1.155 RESID 118 (G): CA 45.566 45.566 44.886 0.680 RESID 118 (G): H 8.087 8.087 7.872 0.215 N HA C CA CB H RESID 4 (L): 2.592 -0.120 ----- -0.132 0.726 0.018 RESID 5 (A): -3.599 -0.140 ----- ----- -0.494 0.008 RESID 6 (F): 5.962 ----- ----- ----- ----- 1.029 RESID 7 (P): ----- -0.359 ----- 0.856 -0.402 ----- RESID 8 (R): 2.153 -0.415 ----- 2.309 0.379 -0.165 RESID 9 (E): -3.163 -0.138 ----- 1.308 -0.022 0.856 RESID 10 (L): -3.979 0.385 ----- -2.344 0.681 -0.355 RESID 11 (R): 0.779 0.897 ----- -2.172 2.385 0.087 RESID 12 (L): -2.904 -0.076 ----- 0.355 -0.889 -0.253 RESID 13 (L): -4.349 1.015 ----- 2.462 4.484 0.429 RESID 14 (T): -4.977 0.600 ----- ----- ----- 1.054 RESID 16 (S): ----- -0.267 ----- ----- -0.498 ----- RESID 17 (Q): -3.739 -0.180 ----- -0.677 0.197 -0.956 RESID 18 (F): -0.063 ----- ----- 0.599 -0.504 -0.733 RESID 19 (T): 0.857 -0.280 ----- 2.244 -0.769 0.753 RESID 20 (F): -4.048 -0.280 ----- ----- 0.253 -0.154 RESID 21 (V): 4.688 -0.847 ----- 3.322 0.072 -0.896 RESID 22 (F): -4.996 -0.423 ----- ----- -0.516 0.016 RESID 23 (Q): -2.330 -0.139 ----- 0.763 -0.391 -0.309 RESID 24 (Q): -3.904 -0.258 ----- 1.168 -0.571 -1.347 RESID 25 (P): ----- 0.076 ----- 1.330 0.271 ----- RESID 26 (Q): -4.377 ----- ----- 0.243 1.005 0.656 RESID 27 (R): -0.903 0.954 ----- -0.015 4.930 0.141 RESID 28 (A): -4.286 -0.001 ----- ----- 1.551 -0.220 RESID 29 (G): 1.431 ----- ----- 1.680 ----- 0.814 RESID 30 (T): 2.820 -0.029 ----- ----- ----- 0.852 RESID 31 (P): ----- -0.200 ----- 0.622 -1.035 ----- RESID 32 (Q): -6.576 -0.130 ----- 1.454 -0.956 -0.926 RESID 33 (I): 1.440 ----- ----- -0.157 1.980 -0.618 RESID 34 (T): -3.620 0.110 ----- 0.276 1.790 -0.303 RESID 35 (I): -4.893 0.703 ----- 0.883 2.532 0.104 RESID 36 (L): 3.390 0.573 ----- -0.480 1.253 0.547 RESID 37 (G): -2.936 ----- ----- 0.983 ----- 0.795 RESID 38 (R): 1.416 -0.145 ----- 1.925 1.751 0.483 RESID 39 (L): 7.677 ----- ----- ----- 3.086 0.436 RESID 40 (N): -4.865 ----- ----- -1.431 1.480 0.284 RESID 41 (S): -7.103 -0.077 ----- ----- 0.892 -0.028 RESID 42 (L): 0.215 -0.108 ----- 0.900 2.430 1.033 RESID 43 (G): -2.424 ----- ----- -0.245 ----- 0.651 RESID 44 (H): -3.673 0.304 ----- ----- ----- -0.886 RESID 45 (P): ----- 0.674 ----- -0.480 1.673 ----- RESID 46 (R): -10.353 0.528 ----- 1.853 6.075 0.607 RESID 47 (I): -11.317 1.434 ----- -1.133 3.770 0.203 RESID 48 (G): -0.603 ----- ----- 0.247 ----- 0.116 RESID 49 (L): -2.253 1.095 ----- -0.993 3.009 1.153 RESID 50 (T): -5.539 0.038 ----- ----- ----- 0.207 RESID 51 (V): ----- 0.143 ----- -0.799 0.492 ----- RESID 52 (A): -0.936 ----- ----- ----- -0.421 0.844 RESID 53 (K): 1.536 -0.094 ----- 1.900 2.384 0.111 RESID 54 (K): -2.532 -0.387 ----- 1.590 -1.371 -0.218 RESID 55 (N): -2.424 0.025 ----- -1.025 -0.278 -0.480 RESID 56 (V): 0.536 -0.091 ----- 0.494 1.952 0.448 RESID 57 (R): -2.127 0.112 ----- 0.450 0.251 -0.006 RESID 58 (R): -1.065 0.199 ----- ----- ----- 0.370 RESID 60 (H): 0.647 0.011 ----- 0.785 0.073 -0.933 RESID 61 (E): 0.716 0.168 ----- 0.488 0.836 -1.131 RESID 62 (R): 1.450 -0.374 ----- 2.905 0.029 0.362 RESID 63 (N): -1.780 -0.071 ----- 0.730 -0.155 0.698 RESID 64 (R): 3.740 -0.175 ----- 2.026 1.076 0.223 RESID 65 (I): -2.218 -0.252 ----- 0.954 0.894 0.607 RESID 66 (K): 3.544 -0.443 ----- 1.966 0.341 0.785 RESID 67 (R): -1.348 -0.073 ----- 0.487 -0.128 0.815 RESID 68 (L): -1.687 0.008 ----- -0.412 0.200 -0.064 RESID 69 (T): 6.777 ----- ----- 1.881 ----- 0.580 RESID 70 (R): 0.445 ----- ----- 2.198 0.112 0.331 RESID 71 (E): 1.733 0.086 ----- 1.161 0.083 -0.060 RESID 72 (S): 0.544 -0.135 ----- 0.252 -0.718 0.336 RESID 73 (F): -0.994 -1.008 ----- ----- 0.123 -0.687 RESID 74 (R): 2.282 -0.323 ----- 1.804 0.237 0.548 RESID 75 (L): -2.894 -0.285 ----- 1.118 -0.446 0.405 RESID 76 (R): -5.458 0.206 ----- -1.075 2.380 -0.435 RESID 77 (Q): 1.921 ----- ----- 2.353 1.466 -0.890 RESID 78 (H): -1.476 -0.151 ----- 0.869 -0.986 0.587 RESID 79 (E): 0.324 0.041 ----- -0.490 -0.594 -0.247 RESID 80 (L): -1.519 -0.230 ----- ----- ----- -0.561 RESID 81 (P): ----- 0.019 ----- -0.686 0.326 ----- RESID 82 (A): -6.806 -0.739 ----- ----- -3.325 0.076 RESID 83 (M): 2.033 -0.281 ----- -0.545 -0.963 -0.426 RESID 84 (D): 0.844 0.046 ----- -0.009 0.428 -0.016 RESID 85 (F): -1.798 0.825 ----- ----- -1.177 0.342 RESID 86 (V): 3.105 -0.291 ----- 0.774 1.514 -0.023 RESID 87 (V): 0.677 0.194 ----- 0.675 0.969 0.092 RESID 88 (V): -1.166 0.149 ----- 0.007 1.411 0.361 RESID 89 (A): -3.753 0.117 ----- ----- 0.866 0.105 RESID 90 (K): 0.906 -0.055 ----- 1.750 -0.428 0.061 RESID 91 (K): 0.038 -0.294 ----- 1.586 -0.107 -0.260 RESID 92 (G): 1.055 ----- ----- -0.073 ----- 0.249 RESID 93 (V): 2.049 -0.065 ----- -0.060 -1.696 0.816 RESID 94 (A): 1.505 -0.103 ----- ----- -0.276 -0.004 RESID 95 (D): -5.278 -0.288 ----- 1.560 1.241 -0.419 RESID 96 (L): 1.084 -0.199 ----- 0.638 -0.810 -0.067 RESID 97 (D): 4.351 -0.391 ----- -0.335 -3.119 0.119 RESID 98 (N): -3.727 -0.275 ----- 0.615 -1.669 -0.130 RESID 99 (R): 0.732 -0.185 ----- 0.797 -1.341 -0.479 RESID 100 (A): 0.922 -0.245 ----- 0.338 0.281 0.741 RESID 101 (L): 4.797 -0.010 ----- 0.124 0.451 0.576 RESID 102 (S): 1.002 -0.063 ----- ----- -0.147 0.685 RESID 103 (E): 1.418 -0.045 ----- 0.719 -0.097 1.035 RESID 104 (A): 2.433 -0.155 ----- 1.128 -1.147 -0.073 RESID 105 (L): -3.756 -0.473 ----- 0.492 -0.578 0.684 RESID 106 (E): 0.293 0.034 ----- 1.388 0.212 -0.191 RESID 107 (K): -2.795 -0.182 ----- 1.732 0.698 0.183 RESID 108 (L): 0.493 -0.249 ----- -0.965 0.862 0.213 RESID 109 (W): -1.042 ----- ----- -1.607 1.806 1.400 RESID 110 (R): -1.017 -0.097 ----- 1.430 -0.040 0.242 RESID 111 (R): 1.609 0.169 ----- 0.713 -0.788 -0.290 RESID 112 (H): 2.666 -0.439 ----- 5.075 2.263 0.501 RESID 113 (C): -2.712 -0.373 ----- 4.003 -2.583 0.218 RESID 114 (R): -0.775 0.046 ----- 0.319 0.086 0.217 RESID 115 (L): 3.198 -0.195 ----- 0.110 0.123 0.610 RESID 116 (A): 0.989 0.151 ----- ----- -0.009 0.469 RESID 117 (R): 0.315 -0.199 ----- 2.276 -0.106 -0.162 RESID 118 (G): 1.155 ----- ----- 0.680 ----- 0.215 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 106 Average Difference: 0.751 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 108 Average Difference: 0.016 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 92 Average Difference: -0.713 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.561 ppm Count: 100 Average Difference: -0.415 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 106 Average Difference: -0.143 +/- 0.547 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.568 0.623 RESID 3 (K): CB 32.966 32.966 34.888 -1.922 RESID 4 (L): N 125.667 125.667 125.645 0.022 RESID 4 (L): HA 4.387 4.387 4.592 -0.205 RESID 4 (L): CA 54.667 54.667 53.747 0.920 RESID 4 (L): CB 42.618 42.618 39.596 3.022 RESID 4 (L): H 8.498 8.498 8.934 -0.436 RESID 5 (A): N 126.419 126.419 121.250 5.169 RESID 5 (A): HA 4.371 4.371 4.301 0.070 RESID 5 (A): CB 19.337 19.337 21.184 -1.847 RESID 5 (A): H 8.435 8.435 7.336 1.099 RESID 6 (F): N 124.718 124.718 120.479 4.239 RESID 6 (F): H 8.714 8.714 7.524 1.190 RESID 7 (P): HA 4.236 4.236 4.359 -0.123 RESID 7 (P): CA 63.736 63.736 64.332 -0.596 RESID 7 (P): CB 32.402 32.402 31.699 0.703 RESID 8 (R): N 124.351 124.351 118.329 6.022 RESID 8 (R): HA 3.784 3.784 4.315 -0.531 RESID 8 (R): CA 59.972 59.972 57.720 2.252 RESID 8 (R): CB 30.256 30.256 29.040 1.216 RESID 8 (R): H 8.650 8.650 9.004 -0.354 RESID 9 (E): N 117.015 117.015 117.375 -0.360 RESID 9 (E): HA 4.241 4.241 4.345 -0.104 RESID 9 (E): CA 58.536 58.536 58.016 0.520 RESID 9 (E): CB 28.286 28.286 28.618 -0.332 RESID 9 (E): H 9.522 9.522 7.777 1.745 RESID 10 (L): N 116.269 116.269 118.755 -2.486 RESID 10 (L): HA 4.682 4.682 4.146 0.536 RESID 10 (L): CA 54.324 54.324 56.629 -2.304 RESID 10 (L): CB 42.305 42.305 42.313 -0.008 RESID 10 (L): H 7.285 7.285 7.535 -0.250 RESID 11 (R): N 116.982 116.982 117.719 -0.737 RESID 11 (R): HA 5.045 5.045 4.510 0.535 RESID 11 (R): CA 55.671 55.671 56.778 -1.107 RESID 11 (R): CB 32.827 32.827 31.541 1.286 RESID 11 (R): H 7.618 7.618 7.676 -0.058 RESID 12 (L): N 119.127 119.127 121.488 -2.361 RESID 12 (L): HA 4.329 4.329 4.642 -0.313 RESID 12 (L): CA 54.115 54.115 53.714 0.401 RESID 12 (L): CB 41.683 41.683 42.170 -0.487 RESID 12 (L): H 7.289 7.289 7.945 -0.656 RESID 13 (L): N 123.181 123.181 123.642 -0.461 RESID 13 (L): HA 4.747 4.747 4.466 0.281 RESID 13 (L): CA 56.190 56.190 55.323 0.867 RESID 13 (L): CB 46.234 46.234 42.175 4.059 RESID 13 (L): H 8.816 8.816 8.594 0.222 RESID 14 (T): N 111.810 111.810 112.093 -0.283 RESID 14 (T): HA 5.104 5.104 4.762 0.342 RESID 14 (T): H 8.321 8.321 8.174 0.147 RESID 16 (S): HA 4.282 4.282 4.662 -0.380 RESID 16 (S): CB 62.228 62.228 64.073 -1.845 RESID 17 (Q): N 122.336 122.336 125.719 -3.383 RESID 17 (Q): HA 4.078 4.078 4.241 -0.163 RESID 17 (Q): CA 58.122 58.122 58.271 -0.149 RESID 17 (Q): CB 29.103 29.103 28.864 0.239 RESID 17 (Q): H 7.967 7.967 9.192 -1.225 RESID 18 (F): N 119.658 119.658 119.382 0.276 RESID 18 (F): CA 61.640 61.640 60.757 0.883 RESID 18 (F): CB 38.490 38.490 38.758 -0.268 RESID 18 (F): H 7.733 7.733 8.511 -0.778 RESID 19 (T): N 116.141 116.141 114.687 1.454 RESID 19 (T): HA 3.911 3.911 4.027 -0.116 RESID 19 (T): CA 67.058 67.058 65.702 1.356 RESID 19 (T): CB 68.790 68.790 68.773 0.017 RESID 19 (T): H 8.622 8.622 7.558 1.064 RESID 20 (F): N 119.904 119.904 122.582 -2.678 RESID 20 (F): HA 4.149 4.149 4.524 -0.375 RESID 20 (F): CB 39.260 39.260 39.743 -0.483 RESID 20 (F): H 7.728 7.728 7.459 0.269 RESID 21 (V): N 117.896 117.896 119.193 -1.297 RESID 21 (V): HA 3.082 3.082 3.902 -0.820 RESID 21 (V): CA 66.336 66.336 64.669 1.667 RESID 21 (V): CB 31.589 31.589 31.414 0.175 RESID 21 (V): H 6.861 6.861 8.406 -1.545 RESID 22 (F): N 114.352 114.352 117.663 -3.311 RESID 22 (F): HA 4.011 4.011 4.344 -0.333 RESID 22 (F): CB 38.585 38.585 39.527 -0.942 RESID 22 (F): H 7.653 7.653 7.369 0.284 RESID 23 (Q): N 116.245 116.245 117.766 -1.521 RESID 23 (Q): HA 4.033 4.033 3.953 0.080 RESID 23 (Q): CA 58.415 58.415 57.374 1.040 RESID 23 (Q): CB 28.950 28.950 29.177 -0.227 RESID 23 (Q): H 7.928 7.928 7.473 0.455 RESID 24 (Q): N 114.087 114.087 117.818 -3.731 RESID 24 (Q): HA 4.425 4.425 4.753 -0.328 RESID 24 (Q): CA 54.691 54.691 53.031 1.660 RESID 24 (Q): CB 29.457 29.457 30.944 -1.487 RESID 24 (Q): H 6.731 6.731 7.543 -0.812 RESID 25 (P): HA 5.028 5.028 4.690 0.338 RESID 25 (P): CA 63.179 63.179 62.077 1.102 RESID 25 (P): CB 32.577 32.577 33.217 -0.640 RESID 26 (Q): N 120.107 120.107 119.970 0.137 RESID 26 (Q): CA 55.279 55.279 54.962 0.318 RESID 26 (Q): CB 30.556 30.556 30.520 0.036 RESID 26 (Q): H 9.622 9.622 8.588 1.034 RESID 27 (R): N 125.712 125.712 125.150 0.562 RESID 27 (R): HA 5.220 5.220 4.660 0.560 RESID 27 (R): CA 56.125 56.125 55.128 0.997 RESID 27 (R): CB 34.641 34.641 29.729 4.912 RESID 27 (R): H 9.068 9.068 8.769 0.299 RESID 28 (A): N 123.402 123.402 127.481 -4.079 RESID 28 (A): HA 4.514 4.514 4.885 -0.371 RESID 28 (A): CB 21.919 21.919 22.431 -0.512 RESID 28 (A): H 8.102 8.102 8.761 -0.659 RESID 29 (G): N 109.532 109.532 107.246 2.286 RESID 29 (G): CA 46.884 46.884 45.070 1.814 RESID 29 (G): H 8.572 8.572 8.486 0.086 RESID 30 (T): N 113.168 113.168 112.194 0.974 RESID 30 (T): HA 4.953 4.953 4.963 -0.010 RESID 30 (T): H 9.199 9.199 8.537 0.662 RESID 31 (P): HA 4.297 4.297 4.397 -0.100 RESID 31 (P): CA 65.511 65.511 65.136 0.375 RESID 31 (P): CB 30.983 30.983 31.956 -0.973 RESID 32 (Q): N 110.281 110.281 115.810 -5.529 RESID 32 (Q): HA 4.195 4.195 4.382 -0.187 RESID 32 (Q): CA 58.478 58.478 56.980 1.498 RESID 32 (Q): CB 28.996 28.996 29.983 -0.987 RESID 32 (Q): H 7.403 7.403 7.984 -0.581 RESID 33 (I): N 118.254 118.254 120.433 -2.179 RESID 33 (I): CA 60.240 60.240 59.646 0.594 RESID 33 (I): CB 42.791 42.791 39.209 3.582 RESID 33 (I): H 7.353 7.353 8.207 -0.854 RESID 34 (T): N 122.650 122.650 127.136 -4.486 RESID 34 (T): HA 4.946 4.946 4.921 0.024 RESID 34 (T): CA 61.792 61.792 62.188 -0.396 RESID 34 (T): CB 71.752 71.752 69.444 2.308 RESID 34 (T): H 8.787 8.787 8.636 0.151 RESID 35 (I): N 123.778 123.778 127.802 -4.024 RESID 35 (I): HA 5.161 5.161 4.745 0.416 RESID 35 (I): CA 61.713 61.713 60.942 0.771 RESID 35 (I): CB 40.043 40.043 39.096 0.947 RESID 35 (I): H 9.109 9.109 9.039 0.070 RESID 36 (L): N 132.558 132.558 125.917 6.641 RESID 36 (L): HA 5.634 5.634 5.695 -0.061 RESID 36 (L): CA 53.244 53.244 54.070 -0.826 RESID 36 (L): CB 44.498 44.498 43.692 0.806 RESID 36 (L): H 9.500 9.500 7.992 1.508 RESID 37 (G): N 106.940 106.940 106.407 0.533 RESID 37 (G): CA 45.258 45.258 44.734 0.524 RESID 37 (G): H 9.058 9.058 8.077 0.981 RESID 38 (R): N 121.378 121.378 124.396 -3.018 RESID 38 (R): HA 4.652 4.652 4.718 -0.066 RESID 38 (R): CA 56.285 56.285 54.399 1.886 RESID 38 (R): CB 35.176 35.176 32.041 3.135 RESID 38 (R): H 8.384 8.384 9.433 -1.049 RESID 39 (L): N 129.596 129.596 127.090 2.506 RESID 39 (L): CB 42.472 42.472 41.334 1.138 RESID 39 (L): H 9.030 9.030 8.789 0.241 RESID 40 (N): N 119.921 119.921 123.420 -3.499 RESID 40 (N): CA 51.546 51.546 54.634 -3.088 RESID 40 (N): CB 41.088 41.088 41.273 -0.185 RESID 40 (N): H 8.186 8.186 9.031 -0.845 RESID 41 (S): N 112.600 112.600 112.878 -0.278 RESID 41 (S): HA 4.484 4.484 4.692 -0.208 RESID 41 (S): CB 62.949 62.949 63.431 -0.482 RESID 41 (S): H 8.646 8.646 8.574 0.072 RESID 42 (L): N 120.612 120.612 126.079 -5.467 RESID 42 (L): HA 4.334 4.334 4.432 -0.098 RESID 42 (L): CA 54.828 54.828 56.305 -1.477 RESID 42 (L): CB 43.713 43.713 42.749 0.964 RESID 42 (L): H 8.538 8.538 8.102 0.436 RESID 43 (G): N 105.922 105.922 107.993 -2.071 RESID 43 (G): CA 45.271 45.271 45.451 -0.180 RESID 43 (G): H 8.317 8.317 8.361 -0.044 RESID 44 (H): N 114.144 114.144 118.773 -4.629 RESID 44 (H): HA 5.065 5.065 4.775 0.290 RESID 44 (H): H 7.145 7.145 7.981 -0.836 RESID 45 (P): HA 5.403 5.403 4.973 0.430 RESID 45 (P): CA 62.561 62.561 62.995 -0.433 RESID 45 (P): CB 33.097 33.097 32.403 0.694 RESID 46 (R): N 116.294 116.294 122.780 -6.486 RESID 46 (R): HA 5.156 5.156 4.680 0.476 RESID 46 (R): CA 56.154 56.154 54.359 1.794 RESID 46 (R): CB 37.970 37.970 33.094 4.876 RESID 46 (R): H 8.919 8.919 8.427 0.492 RESID 47 (I): N 117.069 117.069 126.497 -9.428 RESID 47 (I): HA 5.684 5.684 4.136 1.548 RESID 47 (I): CA 58.820 58.820 60.501 -1.681 RESID 47 (I): CB 41.712 41.712 38.003 3.709 RESID 47 (I): H 9.106 9.106 8.892 0.214 RESID 48 (G): N 116.903 116.903 117.950 -1.047 RESID 48 (G): CA 44.529 44.529 43.992 0.536 RESID 48 (G): H 9.276 9.276 8.645 0.631 RESID 49 (L): N 123.729 123.729 125.879 -2.150 RESID 49 (L): HA 5.441 5.441 4.303 1.138 RESID 49 (L): CA 54.362 54.362 55.055 -0.693 RESID 49 (L): CB 45.545 45.545 41.443 4.102 RESID 49 (L): H 8.957 8.957 7.648 1.309 RESID 50 (T): N 120.870 120.870 125.358 -4.488 RESID 50 (T): HA 4.616 4.616 4.543 0.073 RESID 50 (T): H 9.419 9.419 9.050 0.369 RESID 51 (V): HA 4.356 4.356 4.472 -0.116 RESID 51 (V): CA 60.110 60.110 59.351 0.759 RESID 51 (V): CB 32.291 32.291 32.605 -0.314 RESID 52 (A): N 129.415 129.415 128.550 0.865 RESID 52 (A): CB 19.312 19.312 20.626 -1.314 RESID 52 (A): H 9.046 9.046 8.127 0.919 RESID 53 (K): N 125.023 125.023 121.526 3.497 RESID 53 (K): HA 4.089 4.089 4.223 -0.134 RESID 53 (K): CA 58.735 58.735 57.865 0.870 RESID 53 (K): CB 32.096 32.096 31.908 0.188 RESID 53 (K): H 8.811 8.811 8.667 0.144 RESID 54 (K): N 114.126 114.126 114.232 -0.106 RESID 54 (K): HA 4.041 4.041 4.487 -0.446 RESID 54 (K): CA 57.953 57.953 56.187 1.766 RESID 54 (K): CB 31.930 31.930 32.425 -0.495 RESID 54 (K): H 8.073 8.073 7.926 0.147 RESID 55 (N): N 115.234 115.234 117.474 -2.240 RESID 55 (N): HA 4.858 4.858 4.855 0.003 RESID 55 (N): CA 53.777 53.777 54.215 -0.438 RESID 55 (N): CB 39.529 39.529 40.271 -0.742 RESID 55 (N): H 7.434 7.434 7.650 -0.216 RESID 56 (V): N 121.000 121.000 123.011 -2.011 RESID 56 (V): HA 4.173 4.173 3.995 0.178 RESID 56 (V): CA 61.761 61.761 63.165 -1.404 RESID 56 (V): CB 33.033 33.033 30.617 2.416 RESID 56 (V): H 7.764 7.764 7.361 0.403 RESID 57 (R): N 125.781 125.781 125.294 0.487 RESID 57 (R): HA 4.200 4.200 4.341 -0.141 RESID 57 (R): CA 58.646 58.646 56.396 2.250 RESID 57 (R): CB 31.004 31.004 30.776 0.228 RESID 57 (R): H 8.441 8.441 7.807 0.634 RESID 58 (R): N 118.159 118.159 119.476 -1.317 RESID 58 (R): HA 4.594 4.594 4.399 0.195 RESID 58 (R): H 8.250 8.250 7.733 0.517 RESID 60 (H): N 116.957 116.957 111.112 5.845 RESID 60 (H): HA 4.435 4.435 4.425 0.010 RESID 60 (H): CA 59.605 59.605 56.513 3.092 RESID 60 (H): CB 29.947 29.947 28.560 1.387 RESID 60 (H): H 7.600 7.600 8.084 -0.484 RESID 61 (E): N 119.542 119.542 119.045 0.497 RESID 61 (E): HA 4.429 4.429 4.416 0.013 RESID 61 (E): CA 57.628 57.628 57.492 0.136 RESID 61 (E): CB 29.805 29.805 29.805 -0.000 RESID 61 (E): H 6.702 6.702 7.570 -0.868 RESID 62 (R): N 120.227 120.227 120.628 -0.401 RESID 62 (R): HA 3.733 3.733 4.053 -0.320 RESID 62 (R): CA 61.531 61.531 59.480 2.050 RESID 62 (R): CB 29.612 29.612 30.291 -0.680 RESID 62 (R): H 7.951 7.951 7.778 0.173 RESID 63 (N): N 116.757 116.757 114.288 2.469 RESID 63 (N): HA 4.434 4.434 4.713 -0.279 RESID 63 (N): CA 56.208 56.208 54.805 1.403 RESID 63 (N): CB 37.825 37.825 38.627 -0.802 RESID 63 (N): H 8.365 8.365 7.791 0.574 RESID 64 (R): N 123.093 123.093 119.489 3.604 RESID 64 (R): HA 4.056 4.056 4.320 -0.264 RESID 64 (R): CA 60.138 60.138 58.397 1.741 RESID 64 (R): CB 30.832 30.832 31.210 -0.378 RESID 64 (R): H 7.770 7.770 7.595 0.175 RESID 65 (I): N 117.911 117.911 119.561 -1.650 RESID 65 (I): HA 3.525 3.525 3.950 -0.425 RESID 65 (I): CA 64.715 64.715 63.286 1.429 RESID 65 (I): CB 37.645 37.645 37.282 0.363 RESID 65 (I): H 8.121 8.121 8.488 -0.367 RESID 66 (K): N 122.635 122.635 116.786 5.849 RESID 66 (K): HA 3.771 3.771 4.500 -0.729 RESID 66 (K): CA 60.935 60.935 57.101 3.834 RESID 66 (K): CB 32.424 32.424 31.698 0.726 RESID 66 (K): H 8.337 8.337 7.717 0.620 RESID 67 (R): N 119.137 119.137 119.535 -0.398 RESID 67 (R): HA 4.008 4.008 4.193 -0.185 RESID 67 (R): CA 59.989 59.989 58.959 1.030 RESID 67 (R): CB 30.035 30.035 30.457 -0.422 RESID 67 (R): H 8.257 8.257 7.401 0.856 RESID 68 (L): N 119.084 119.084 119.866 -0.782 RESID 68 (L): HA 4.108 4.108 4.276 -0.168 RESID 68 (L): CA 58.022 58.022 57.887 0.135 RESID 68 (L): CB 41.602 41.602 41.510 0.092 RESID 68 (L): H 8.427 8.427 7.895 0.532 RESID 69 (T): N 118.019 118.019 111.282 6.737 RESID 69 (T): CA 67.701 67.701 65.105 2.596 RESID 69 (T): H 8.433 8.433 7.865 0.568 RESID 70 (R): N 122.713 122.713 121.035 1.678 RESID 70 (R): CA 61.410 61.410 59.287 2.123 RESID 70 (R): CB 30.050 30.050 30.023 0.027 RESID 70 (R): H 8.346 8.346 8.506 -0.160 RESID 71 (E): N 118.890 118.890 116.518 2.372 RESID 71 (E): HA 4.266 4.266 4.350 -0.084 RESID 71 (E): CA 59.481 59.481 58.277 1.204 RESID 71 (E): CB 29.316 29.316 30.564 -1.248 RESID 71 (E): H 8.334 8.334 7.599 0.735 RESID 72 (S): N 114.922 114.922 115.528 -0.606 RESID 72 (S): HA 4.243 4.243 4.142 0.101 RESID 72 (S): CA 61.292 61.292 61.359 -0.067 RESID 72 (S): CB 63.065 63.065 63.014 0.051 RESID 72 (S): H 8.205 8.205 7.857 0.348 RESID 73 (F): N 122.665 122.665 118.125 4.540 RESID 73 (F): HA 3.109 3.109 4.312 -1.203 RESID 73 (F): CB 39.535 39.535 39.007 0.528 RESID 73 (F): H 7.788 7.788 7.347 0.441 RESID 74 (R): N 119.417 119.417 118.923 0.494 RESID 74 (R): HA 3.897 3.897 4.469 -0.572 RESID 74 (R): CA 59.201 59.201 56.872 2.329 RESID 74 (R): CB 29.981 29.981 33.398 -3.417 RESID 74 (R): H 8.580 8.580 7.720 0.860 RESID 75 (L): N 117.144 117.144 121.157 -4.013 RESID 75 (L): HA 4.096 4.096 4.212 -0.116 RESID 75 (L): CA 57.217 57.217 56.581 0.636 RESID 75 (L): CB 42.788 42.788 41.961 0.827 RESID 75 (L): H 7.903 7.903 8.136 -0.233 RESID 76 (R): N 113.888 113.888 117.554 -3.666 RESID 76 (R): HA 4.423 4.423 4.488 -0.065 RESID 76 (R): CA 54.487 54.487 55.185 -0.699 RESID 76 (R): CB 31.867 31.867 29.119 2.748 RESID 76 (R): H 6.736 6.736 7.767 -1.031 RESID 77 (Q): N 120.009 120.009 120.136 -0.127 RESID 77 (Q): CA 60.256 60.256 58.219 2.037 RESID 77 (Q): CB 28.588 28.588 27.939 0.649 RESID 77 (Q): H 7.273 7.273 8.107 -0.834 RESID 78 (H): N 114.954 114.954 119.628 -4.674 RESID 78 (H): HA 4.445 4.445 4.572 -0.127 RESID 78 (H): CA 57.800 57.800 57.586 0.214 RESID 78 (H): CB 29.402 29.402 30.235 -0.833 RESID 78 (H): H 8.389 8.389 8.101 0.288 RESID 79 (E): N 118.231 118.231 120.933 -2.702 RESID 79 (E): HA 4.407 4.407 4.497 -0.090 RESID 79 (E): CA 55.392 55.392 55.375 0.017 RESID 79 (E): CB 31.296 31.296 29.675 1.621 RESID 79 (E): H 7.717 7.717 8.027 -0.310 RESID 80 (L): N 119.751 119.751 124.624 -4.873 RESID 80 (L): HA 4.554 4.554 4.753 -0.199 RESID 80 (L): H 6.859 6.859 8.007 -1.148 RESID 81 (P): HA 4.571 4.571 4.554 0.017 RESID 81 (P): CA 61.725 61.725 63.081 -1.356 RESID 81 (P): CB 32.332 32.332 31.889 0.443 RESID 82 (A): N 122.525 122.525 129.481 -6.956 RESID 82 (A): HA 3.758 3.758 4.450 -0.692 RESID 82 (A): CB 15.908 15.908 18.706 -2.798 RESID 82 (A): H 8.425 8.425 8.519 -0.094 RESID 83 (M): N 122.963 122.963 120.059 2.904 RESID 83 (M): HA 4.387 4.387 4.736 -0.349 RESID 83 (M): CA 54.002 54.002 53.681 0.321 RESID 83 (M): CB 35.655 35.655 35.405 0.250 RESID 83 (M): H 7.851 7.851 7.600 0.251 RESID 84 (D): N 121.733 121.733 118.394 3.339 RESID 84 (D): HA 4.752 4.752 4.391 0.361 RESID 84 (D): CA 53.638 53.638 54.229 -0.591 RESID 84 (D): CB 41.990 41.990 41.834 0.156 RESID 84 (D): H 8.393 8.393 8.287 0.105 RESID 85 (F): N 121.368 121.368 117.549 3.819 RESID 85 (F): HA 5.956 5.956 4.705 1.251 RESID 85 (F): CB 42.080 42.080 39.254 2.826 RESID 85 (F): H 8.849 8.849 8.102 0.747 RESID 86 (V): N 120.431 120.431 124.693 -4.262 RESID 86 (V): HA 4.616 4.616 4.098 0.518 RESID 86 (V): CA 60.874 60.874 62.884 -2.010 RESID 86 (V): CB 34.882 34.882 30.542 4.340 RESID 86 (V): H 9.407 9.407 8.280 1.127 RESID 87 (V): N 127.860 127.860 129.667 -1.807 RESID 87 (V): HA 4.617 4.617 4.292 0.325 RESID 87 (V): CA 61.420 61.420 62.101 -0.681 RESID 87 (V): CB 32.122 32.122 31.521 0.601 RESID 87 (V): H 8.843 8.843 8.490 0.353 RESID 88 (V): N 128.150 128.150 129.084 -0.934 RESID 88 (V): HA 4.655 4.655 4.395 0.260 RESID 88 (V): CA 61.265 61.265 61.560 -0.295 RESID 88 (V): CB 33.439 33.439 31.215 2.224 RESID 88 (V): H 9.538 9.538 9.112 0.426 RESID 89 (A): N 128.337 128.337 132.570 -4.233 RESID 89 (A): HA 4.604 4.604 4.739 -0.135 RESID 89 (A): CB 20.871 20.871 19.506 1.365 RESID 89 (A): H 8.170 8.170 8.517 -0.347 RESID 90 (K): N 123.110 123.110 124.832 -1.722 RESID 90 (K): HA 4.477 4.477 4.623 -0.146 RESID 90 (K): CA 55.110 55.110 53.996 1.114 RESID 90 (K): CB 33.455 33.455 33.768 -0.313 RESID 90 (K): H 8.231 8.231 8.757 -0.526 RESID 91 (K): N 119.291 119.291 119.474 -0.183 RESID 91 (K): HA 4.048 4.048 4.189 -0.141 RESID 91 (K): CA 59.171 59.171 57.360 1.811 RESID 91 (K): CB 32.219 32.219 32.570 -0.351 RESID 91 (K): H 8.162 8.162 8.473 -0.311 RESID 92 (G): N 112.991 112.991 108.564 4.427 RESID 92 (G): CA 45.136 45.136 45.697 -0.561 RESID 92 (G): H 8.783 8.783 8.876 -0.093 RESID 93 (V): N 122.937 122.937 116.689 6.248 RESID 93 (V): HA 3.730 3.730 4.094 -0.364 RESID 93 (V): CA 64.911 64.911 64.228 0.683 RESID 93 (V): CB 29.998 29.998 31.856 -1.858 RESID 93 (V): H 8.363 8.363 7.152 1.211 RESID 94 (A): N 119.882 119.882 120.894 -1.012 RESID 94 (A): HA 4.096 4.096 4.219 -0.123 RESID 94 (A): CB 18.669 18.669 16.902 1.767 RESID 94 (A): H 7.960 7.960 8.166 -0.206 RESID 95 (D): N 114.705 114.705 120.157 -5.452 RESID 95 (D): HA 4.492 4.492 4.639 -0.147 RESID 95 (D): CA 54.861 54.861 54.423 0.438 RESID 95 (D): CB 40.883 40.883 42.982 -2.099 RESID 95 (D): H 7.360 7.360 8.373 -1.013 RESID 96 (L): N 120.424 120.424 124.210 -3.786 RESID 96 (L): HA 4.458 4.458 4.190 0.268 RESID 96 (L): CA 54.357 54.357 55.539 -1.182 RESID 96 (L): CB 42.433 42.433 41.821 0.612 RESID 96 (L): H 7.389 7.389 7.544 -0.155 RESID 97 (D): N 123.018 123.018 125.100 -2.082 RESID 97 (D): HA 4.530 4.530 4.476 0.054 RESID 97 (D): CA 52.835 52.835 54.547 -1.712 RESID 97 (D): CB 40.502 40.502 42.667 -2.165 RESID 97 (D): H 8.473 8.473 8.428 0.045 RESID 98 (N): N 117.692 117.692 119.967 -2.275 RESID 98 (N): HA 4.136 4.136 4.321 -0.185 RESID 98 (N): CA 56.865 56.865 56.534 0.331 RESID 98 (N): CB 36.940 36.940 38.396 -1.456 RESID 98 (N): H 8.651 8.651 8.625 0.026 RESID 99 (R): N 120.819 120.819 120.485 0.334 RESID 99 (R): HA 4.053 4.053 4.081 -0.028 RESID 99 (R): CA 59.498 59.498 59.621 -0.123 RESID 99 (R): CB 29.317 29.317 30.305 -0.988 RESID 99 (R): H 8.191 8.191 9.133 -0.942 RESID 100 (A): N 122.928 122.928 121.776 1.152 RESID 100 (A): HA 4.151 4.151 4.089 0.062 RESID 100 (A): CA 55.049 55.049 54.704 0.345 RESID 100 (A): CB 18.997 18.997 18.255 0.742 RESID 100 (A): H 8.524 8.524 8.027 0.497 RESID 101 (L): N 120.795 120.795 117.740 3.055 RESID 101 (L): HA 4.098 4.098 3.920 0.178 RESID 101 (L): CA 58.235 58.235 57.816 0.419 RESID 101 (L): CB 41.509 41.509 41.472 0.037 RESID 101 (L): H 8.961 8.961 8.364 0.597 RESID 102 (S): N 115.314 115.314 113.963 1.351 RESID 102 (S): HA 4.123 4.123 4.180 -0.057 RESID 102 (S): CB 62.761 62.761 62.862 -0.101 RESID 102 (S): H 8.459 8.459 7.626 0.833 RESID 103 (E): N 122.468 122.468 120.125 2.343 RESID 103 (E): HA 4.130 4.130 4.171 -0.041 RESID 103 (E): CA 59.468 59.468 58.316 1.152 RESID 103 (E): CB 29.528 29.528 29.639 -0.111 RESID 103 (E): H 8.492 8.492 8.149 0.343 RESID 104 (A): N 123.159 123.159 122.043 1.116 RESID 104 (A): HA 4.090 4.090 4.306 -0.216 RESID 104 (A): CA 55.242 55.242 54.248 0.994 RESID 104 (A): CB 17.827 17.827 18.650 -0.823 RESID 104 (A): H 8.074 8.074 7.711 0.363 RESID 105 (L): N 116.602 116.602 120.350 -3.748 RESID 105 (L): HA 3.552 3.552 3.859 -0.307 RESID 105 (L): CA 58.404 58.404 57.964 0.440 RESID 105 (L): CB 41.619 41.619 42.065 -0.446 RESID 105 (L): H 8.318 8.318 7.616 0.702 RESID 106 (E): N 117.564 117.564 117.655 -0.091 RESID 106 (E): HA 4.232 4.232 4.076 0.156 RESID 106 (E): CA 60.416 60.416 59.461 0.955 RESID 106 (E): CB 28.925 28.925 28.856 0.069 RESID 106 (E): H 8.009 8.009 8.117 -0.108 RESID 107 (K): N 117.286 117.286 118.757 -1.471 RESID 107 (K): HA 3.974 3.974 4.100 -0.126 RESID 107 (K): CA 59.907 59.907 58.357 1.550 RESID 107 (K): CB 32.381 32.381 31.585 0.796 RESID 107 (K): H 7.787 7.787 7.488 0.299 RESID 108 (L): N 120.504 120.504 120.443 0.061 RESID 108 (L): HA 3.979 3.979 3.936 0.043 RESID 108 (L): CA 57.817 57.817 57.959 -0.142 RESID 108 (L): CB 42.300 42.300 41.502 0.798 RESID 108 (L): H 7.875 7.875 7.345 0.530 RESID 109 (W): N 120.547 120.547 121.210 -0.663 RESID 109 (W): CA 59.887 59.887 59.908 -0.021 RESID 109 (W): CB 30.763 30.763 29.693 1.070 RESID 109 (W): H 9.048 9.048 7.932 1.116 RESID 110 (R): N 117.678 117.678 117.452 0.226 RESID 110 (R): HA 4.074 4.074 3.624 0.450 RESID 110 (R): CA 60.243 60.243 59.895 0.348 RESID 110 (R): CB 29.641 29.641 29.704 -0.063 RESID 110 (R): H 8.425 8.425 8.492 -0.067 RESID 111 (R): N 121.156 121.156 118.439 2.717 RESID 111 (R): HA 4.175 4.175 4.179 -0.004 RESID 111 (R): CA 59.068 59.068 57.728 1.340 RESID 111 (R): CB 29.070 29.070 29.496 -0.426 RESID 111 (R): H 8.100 8.100 7.540 0.560 RESID 112 (H): N 118.118 118.118 119.963 -1.845 RESID 112 (H): HA 4.303 4.303 4.248 0.055 RESID 112 (H): CA 61.535 61.535 58.629 2.906 RESID 112 (H): CB 31.917 31.917 30.044 1.873 RESID 112 (H): H 8.250 8.250 8.032 0.218 RESID 113 (C): N 117.579 117.579 116.803 0.776 RESID 113 (C): HA 4.264 4.264 3.674 0.590 RESID 113 (C): CA 64.136 64.136 61.838 2.298 RESID 113 (C): CB 26.785 26.785 26.701 0.084 RESID 113 (C): H 8.181 8.181 8.274 -0.093 RESID 114 (R): N 120.172 120.172 118.149 2.023 RESID 114 (R): HA 4.147 4.147 4.061 0.086 RESID 114 (R): CA 59.050 59.050 57.949 1.101 RESID 114 (R): CB 29.818 29.818 29.506 0.312 RESID 114 (R): H 7.870 7.870 7.512 0.358 RESID 115 (L): N 120.720 120.720 121.115 -0.395 RESID 115 (L): HA 4.117 4.117 4.299 -0.182 RESID 115 (L): CA 57.362 57.362 57.110 0.252 RESID 115 (L): CB 41.902 41.902 41.884 0.018 RESID 115 (L): H 8.690 8.690 7.777 0.913 RESID 116 (A): N 119.118 119.118 118.646 0.472 RESID 116 (A): HA 4.367 4.367 4.251 0.116 RESID 116 (A): CB 19.088 19.088 18.899 0.189 RESID 116 (A): H 7.751 7.751 7.686 0.065 RESID 117 (R): N 117.010 117.010 116.467 0.543 RESID 117 (R): HA 4.388 4.388 4.383 0.005 RESID 117 (R): CA 57.046 57.046 55.962 1.084 RESID 117 (R): CB 30.858 30.858 32.718 -1.859 RESID 117 (R): H 7.602 7.602 7.367 0.235 RESID 118 (G): N 108.836 108.836 109.026 -0.190 RESID 118 (G): CA 45.566 45.566 44.549 1.017 RESID 118 (G): H 8.087 8.087 8.189 -0.102 N HA C CA CB H RESID 4 (L): 0.022 -0.205 ----- 0.920 3.022 -0.436 RESID 5 (A): 5.169 0.070 ----- ----- -1.847 1.099 RESID 6 (F): 4.239 ----- ----- ----- ----- 1.190 RESID 7 (P): ----- -0.123 ----- -0.596 0.703 ----- RESID 8 (R): 6.022 -0.531 ----- 2.252 1.216 -0.354 RESID 9 (E): -0.360 -0.104 ----- 0.520 -0.332 1.745 RESID 10 (L): -2.486 0.536 ----- -2.304 -0.008 -0.250 RESID 11 (R): -0.737 0.535 ----- -1.107 1.286 -0.058 RESID 12 (L): -2.361 -0.313 ----- 0.401 -0.487 -0.656 RESID 13 (L): -0.461 0.281 ----- 0.867 4.059 0.222 RESID 14 (T): -0.283 0.342 ----- ----- ----- 0.147 RESID 16 (S): ----- -0.380 ----- ----- -1.845 ----- RESID 17 (Q): -3.383 -0.163 ----- -0.149 0.239 -1.225 RESID 18 (F): 0.276 ----- ----- 0.883 -0.268 -0.778 RESID 19 (T): 1.454 -0.116 ----- 1.356 0.017 1.064 RESID 20 (F): -2.678 -0.375 ----- ----- -0.483 0.269 RESID 21 (V): -1.297 -0.820 ----- 1.667 0.175 -1.545 RESID 22 (F): -3.311 -0.333 ----- ----- -0.942 0.284 RESID 23 (Q): -1.521 0.080 ----- 1.040 -0.227 0.455 RESID 24 (Q): -3.731 -0.328 ----- 1.660 -1.487 -0.812 RESID 25 (P): ----- 0.338 ----- 1.102 -0.640 ----- RESID 26 (Q): 0.137 ----- ----- 0.318 0.036 1.034 RESID 27 (R): 0.562 0.560 ----- 0.997 4.912 0.299 RESID 28 (A): -4.079 -0.371 ----- ----- -0.512 -0.659 RESID 29 (G): 2.286 ----- ----- 1.814 ----- 0.086 RESID 30 (T): 0.974 -0.010 ----- ----- ----- 0.662 RESID 31 (P): ----- -0.100 ----- 0.375 -0.973 ----- RESID 32 (Q): -5.529 -0.187 ----- 1.498 -0.987 -0.581 RESID 33 (I): -2.179 ----- ----- 0.594 3.582 -0.854 RESID 34 (T): -4.486 0.024 ----- -0.396 2.308 0.151 RESID 35 (I): -4.024 0.416 ----- 0.771 0.947 0.070 RESID 36 (L): 6.641 -0.061 ----- -0.826 0.806 1.508 RESID 37 (G): 0.533 ----- ----- 0.524 ----- 0.981 RESID 38 (R): -3.018 -0.066 ----- 1.886 3.135 -1.049 RESID 39 (L): 2.506 ----- ----- ----- 1.138 0.241 RESID 40 (N): -3.499 ----- ----- -3.088 -0.185 -0.845 RESID 41 (S): -0.278 -0.208 ----- ----- -0.482 0.072 RESID 42 (L): -5.467 -0.098 ----- -1.477 0.964 0.436 RESID 43 (G): -2.071 ----- ----- -0.180 ----- -0.044 RESID 44 (H): -4.629 0.290 ----- ----- ----- -0.836 RESID 45 (P): ----- 0.430 ----- -0.433 0.694 ----- RESID 46 (R): -6.486 0.476 ----- 1.794 4.876 0.492 RESID 47 (I): -9.428 1.548 ----- -1.681 3.709 0.214 RESID 48 (G): -1.047 ----- ----- 0.536 ----- 0.631 RESID 49 (L): -2.150 1.138 ----- -0.693 4.102 1.309 RESID 50 (T): -4.488 0.073 ----- ----- ----- 0.369 RESID 51 (V): ----- -0.116 ----- 0.759 -0.314 ----- RESID 52 (A): 0.865 ----- ----- ----- -1.314 0.919 RESID 53 (K): 3.497 -0.134 ----- 0.870 0.188 0.144 RESID 54 (K): -0.106 -0.446 ----- 1.766 -0.495 0.147 RESID 55 (N): -2.240 0.003 ----- -0.438 -0.742 -0.216 RESID 56 (V): -2.011 0.178 ----- -1.404 2.416 0.403 RESID 57 (R): 0.487 -0.141 ----- 2.250 0.228 0.634 RESID 58 (R): -1.317 0.195 ----- ----- ----- 0.517 RESID 60 (H): 5.845 0.010 ----- 3.092 1.387 -0.484 RESID 61 (E): 0.497 0.013 ----- 0.136 -0.000 -0.868 RESID 62 (R): -0.401 -0.320 ----- 2.050 -0.680 0.173 RESID 63 (N): 2.469 -0.279 ----- 1.403 -0.802 0.574 RESID 64 (R): 3.604 -0.264 ----- 1.741 -0.378 0.175 RESID 65 (I): -1.650 -0.425 ----- 1.429 0.363 -0.367 RESID 66 (K): 5.849 -0.729 ----- 3.834 0.726 0.620 RESID 67 (R): -0.398 -0.185 ----- 1.030 -0.422 0.856 RESID 68 (L): -0.782 -0.168 ----- 0.135 0.092 0.532 RESID 69 (T): 6.737 ----- ----- 2.596 ----- 0.568 RESID 70 (R): 1.678 ----- ----- 2.123 0.027 -0.160 RESID 71 (E): 2.372 -0.084 ----- 1.204 -1.248 0.735 RESID 72 (S): -0.606 0.101 ----- -0.067 0.051 0.348 RESID 73 (F): 4.540 -1.203 ----- ----- 0.528 0.441 RESID 74 (R): 0.494 -0.572 ----- 2.329 -3.417 0.860 RESID 75 (L): -4.013 -0.116 ----- 0.636 0.827 -0.233 RESID 76 (R): -3.666 -0.065 ----- -0.699 2.748 -1.031 RESID 77 (Q): -0.127 ----- ----- 2.037 0.649 -0.834 RESID 78 (H): -4.674 -0.127 ----- 0.214 -0.833 0.288 RESID 79 (E): -2.702 -0.090 ----- 0.017 1.621 -0.310 RESID 80 (L): -4.873 -0.199 ----- ----- ----- -1.148 RESID 81 (P): ----- 0.017 ----- -1.356 0.443 ----- RESID 82 (A): -6.956 -0.692 ----- ----- -2.798 -0.094 RESID 83 (M): 2.904 -0.349 ----- 0.321 0.250 0.251 RESID 84 (D): 3.339 0.361 ----- -0.591 0.156 0.105 RESID 85 (F): 3.819 1.251 ----- ----- 2.826 0.747 RESID 86 (V): -4.262 0.518 ----- -2.010 4.340 1.127 RESID 87 (V): -1.807 0.325 ----- -0.681 0.601 0.353 RESID 88 (V): -0.934 0.260 ----- -0.295 2.224 0.426 RESID 89 (A): -4.233 -0.135 ----- ----- 1.365 -0.347 RESID 90 (K): -1.722 -0.146 ----- 1.114 -0.313 -0.526 RESID 91 (K): -0.183 -0.141 ----- 1.811 -0.351 -0.311 RESID 92 (G): 4.427 ----- ----- -0.561 ----- -0.093 RESID 93 (V): 6.248 -0.364 ----- 0.683 -1.858 1.211 RESID 94 (A): -1.012 -0.123 ----- ----- 1.767 -0.206 RESID 95 (D): -5.452 -0.147 ----- 0.438 -2.099 -1.013 RESID 96 (L): -3.786 0.268 ----- -1.182 0.612 -0.155 RESID 97 (D): -2.082 0.054 ----- -1.712 -2.165 0.045 RESID 98 (N): -2.275 -0.185 ----- 0.331 -1.456 0.026 RESID 99 (R): 0.334 -0.028 ----- -0.123 -0.988 -0.942 RESID 100 (A): 1.152 0.062 ----- 0.345 0.742 0.497 RESID 101 (L): 3.055 0.178 ----- 0.419 0.037 0.597 RESID 102 (S): 1.351 -0.057 ----- ----- -0.101 0.833 RESID 103 (E): 2.343 -0.041 ----- 1.152 -0.111 0.343 RESID 104 (A): 1.116 -0.216 ----- 0.994 -0.823 0.363 RESID 105 (L): -3.748 -0.307 ----- 0.440 -0.446 0.702 RESID 106 (E): -0.091 0.156 ----- 0.955 0.069 -0.108 RESID 107 (K): -1.471 -0.126 ----- 1.550 0.796 0.299 RESID 108 (L): 0.061 0.043 ----- -0.142 0.798 0.530 RESID 109 (W): -0.663 ----- ----- -0.021 1.070 1.116 RESID 110 (R): 0.226 0.450 ----- 0.348 -0.063 -0.067 RESID 111 (R): 2.717 -0.004 ----- 1.340 -0.426 0.560 RESID 112 (H): -1.845 0.055 ----- 2.906 1.873 0.218 RESID 113 (C): 0.776 0.590 ----- 2.298 0.084 -0.093 RESID 114 (R): 2.023 0.086 ----- 1.101 0.312 0.358 RESID 115 (L): -0.395 -0.182 ----- 0.252 0.018 0.913 RESID 116 (A): 0.472 0.116 ----- ----- 0.189 0.065 RESID 117 (R): 0.543 0.005 ----- 1.084 -1.859 0.235 RESID 118 (G): -0.190 ----- ----- 1.017 ----- -0.102 DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 106 Average Difference: 0.486 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 108 Average Difference: -0.033 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 92 Average Difference: -0.573 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.637 ppm Count: 100 Average Difference: -0.342 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 106 Average Difference: -0.143 +/- 0.646 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 57.651 -1.460 RESID 3 (K): CB 32.966 32.966 32.370 0.596 RESID 4 (L): N 125.667 125.667 118.750 6.917 RESID 4 (L): HA 4.387 4.387 4.198 0.189 RESID 4 (L): CA 54.667 54.667 55.109 -0.442 RESID 4 (L): CB 42.618 42.618 42.450 0.168 RESID 4 (L): H 8.498 8.498 7.848 0.650 RESID 5 (A): N 126.419 126.419 118.676 7.743 RESID 5 (A): HA 4.371 4.371 4.528 -0.157 RESID 5 (A): CB 19.337 19.337 21.240 -1.903 RESID 5 (A): H 8.435 8.435 6.903 1.532 RESID 6 (F): N 124.718 124.718 117.215 7.503 RESID 6 (F): H 8.714 8.714 8.306 0.408 RESID 7 (P): HA 4.236 4.236 4.696 -0.460 RESID 7 (P): CA 63.736 63.736 62.709 1.027 RESID 7 (P): CB 32.402 32.402 32.621 -0.219 RESID 8 (R): N 124.351 124.351 121.219 3.132 RESID 8 (R): HA 3.784 3.784 4.422 -0.638 RESID 8 (R): CA 59.972 59.972 57.949 2.023 RESID 8 (R): CB 30.256 30.256 30.038 0.218 RESID 8 (R): H 8.650 8.650 8.696 -0.046 RESID 9 (E): N 117.015 117.015 118.675 -1.660 RESID 9 (E): HA 4.241 4.241 4.152 0.089 RESID 9 (E): CA 58.536 58.536 58.071 0.465 RESID 9 (E): CB 28.286 28.286 28.900 -0.614 RESID 9 (E): H 9.522 9.522 8.323 1.199 RESID 10 (L): N 116.269 116.269 118.544 -2.275 RESID 10 (L): HA 4.682 4.682 4.302 0.380 RESID 10 (L): CA 54.324 54.324 55.803 -1.480 RESID 10 (L): CB 42.305 42.305 43.449 -1.144 RESID 10 (L): H 7.285 7.285 7.546 -0.262 RESID 11 (R): N 116.982 116.982 118.493 -1.511 RESID 11 (R): HA 5.045 5.045 4.481 0.564 RESID 11 (R): CA 55.671 55.671 54.870 0.801 RESID 11 (R): CB 32.827 32.827 32.157 0.670 RESID 11 (R): H 7.618 7.618 7.564 0.054 RESID 12 (L): N 119.127 119.127 127.771 -8.644 RESID 12 (L): HA 4.329 4.329 4.453 -0.124 RESID 12 (L): CA 54.115 54.115 54.783 -0.668 RESID 12 (L): CB 41.683 41.683 41.128 0.555 RESID 12 (L): H 7.289 7.289 8.641 -1.352 RESID 13 (L): N 123.181 123.181 125.421 -2.240 RESID 13 (L): HA 4.747 4.747 5.028 -0.281 RESID 13 (L): CA 56.190 56.190 53.144 3.046 RESID 13 (L): CB 46.234 46.234 43.174 3.060 RESID 13 (L): H 8.816 8.816 7.998 0.818 RESID 14 (T): N 111.810 111.810 116.171 -4.361 RESID 14 (T): HA 5.104 5.104 4.617 0.487 RESID 14 (T): H 8.321 8.321 8.219 0.102 RESID 16 (S): HA 4.282 4.282 4.594 -0.312 RESID 16 (S): CB 62.228 62.228 64.378 -2.150 RESID 17 (Q): N 122.336 122.336 124.430 -2.094 RESID 17 (Q): HA 4.078 4.078 4.048 0.030 RESID 17 (Q): CA 58.122 58.122 58.912 -0.790 RESID 17 (Q): CB 29.103 29.103 28.360 0.743 RESID 17 (Q): H 7.967 7.967 8.994 -1.027 RESID 18 (F): N 119.658 119.658 116.107 3.551 RESID 18 (F): CA 61.640 61.640 61.416 0.224 RESID 18 (F): CB 38.490 38.490 38.281 0.209 RESID 18 (F): H 7.733 7.733 8.145 -0.412 RESID 19 (T): N 116.141 116.141 114.516 1.625 RESID 19 (T): HA 3.911 3.911 4.301 -0.390 RESID 19 (T): CA 67.058 67.058 64.692 2.366 RESID 19 (T): CB 68.790 68.790 69.265 -0.475 RESID 19 (T): H 8.622 8.622 7.879 0.743 RESID 20 (F): N 119.904 119.904 122.618 -2.714 RESID 20 (F): HA 4.149 4.149 4.376 -0.227 RESID 20 (F): CB 39.260 39.260 39.543 -0.283 RESID 20 (F): H 7.728 7.728 7.828 -0.100 RESID 21 (V): N 117.896 117.896 116.859 1.037 RESID 21 (V): HA 3.082 3.082 3.762 -0.680 RESID 21 (V): CA 66.336 66.336 65.179 1.157 RESID 21 (V): CB 31.589 31.589 30.512 1.077 RESID 21 (V): H 6.861 6.861 8.155 -1.294 RESID 22 (F): N 114.352 114.352 119.901 -5.549 RESID 22 (F): HA 4.011 4.011 4.357 -0.346 RESID 22 (F): CB 38.585 38.585 38.959 -0.374 RESID 22 (F): H 7.653 7.653 8.007 -0.354 RESID 23 (Q): N 116.245 116.245 117.755 -1.510 RESID 23 (Q): HA 4.033 4.033 4.043 -0.010 RESID 23 (Q): CA 58.415 58.415 57.526 0.889 RESID 23 (Q): CB 28.950 28.950 29.414 -0.464 RESID 23 (Q): H 7.928 7.928 7.550 0.378 RESID 24 (Q): N 114.087 114.087 116.601 -2.514 RESID 24 (Q): HA 4.425 4.425 4.661 -0.236 RESID 24 (Q): CA 54.691 54.691 54.762 -0.071 RESID 24 (Q): CB 29.457 29.457 30.770 -1.312 RESID 24 (Q): H 6.731 6.731 7.579 -0.848 RESID 25 (P): HA 5.028 5.028 5.108 -0.080 RESID 25 (P): CA 63.179 63.179 61.564 1.615 RESID 25 (P): CB 32.577 32.577 33.735 -1.158 RESID 26 (Q): N 120.107 120.107 119.835 0.272 RESID 26 (Q): CA 55.279 55.279 55.123 0.156 RESID 26 (Q): CB 30.556 30.556 29.833 0.723 RESID 26 (Q): H 9.622 9.622 8.789 0.833 RESID 27 (R): N 125.712 125.712 126.852 -1.140 RESID 27 (R): HA 5.220 5.220 4.312 0.908 RESID 27 (R): CA 56.125 56.125 55.323 0.802 RESID 27 (R): CB 34.641 34.641 28.884 5.758 RESID 27 (R): H 9.068 9.068 8.825 0.243 RESID 28 (A): N 123.402 123.402 126.698 -3.296 RESID 28 (A): HA 4.514 4.514 4.651 -0.137 RESID 28 (A): CB 21.919 21.919 22.107 -0.188 RESID 28 (A): H 8.102 8.102 7.783 0.319 RESID 29 (G): N 109.532 109.532 108.116 1.416 RESID 29 (G): CA 46.884 46.884 44.890 1.994 RESID 29 (G): H 8.572 8.572 8.356 0.216 RESID 30 (T): N 113.168 113.168 111.661 1.507 RESID 30 (T): HA 4.953 4.953 4.953 -0.000 RESID 30 (T): H 9.199 9.199 8.499 0.700 RESID 31 (P): HA 4.297 4.297 4.426 -0.129 RESID 31 (P): CA 65.511 65.511 64.841 0.670 RESID 31 (P): CB 30.983 30.983 31.940 -0.957 RESID 32 (Q): N 110.281 110.281 113.860 -3.579 RESID 32 (Q): HA 4.195 4.195 4.318 -0.123 RESID 32 (Q): CA 58.478 58.478 56.594 1.884 RESID 32 (Q): CB 28.996 28.996 29.474 -0.478 RESID 32 (Q): H 7.403 7.403 8.149 -0.746 RESID 33 (I): N 118.254 118.254 119.953 -1.699 RESID 33 (I): CA 60.240 60.240 60.303 -0.063 RESID 33 (I): CB 42.791 42.791 40.020 2.771 RESID 33 (I): H 7.353 7.353 7.295 0.058 RESID 34 (T): N 122.650 122.650 126.187 -3.537 RESID 34 (T): HA 4.946 4.946 4.943 0.003 RESID 34 (T): CA 61.792 61.792 61.550 0.242 RESID 34 (T): CB 71.752 71.752 69.966 1.786 RESID 34 (T): H 8.787 8.787 8.460 0.327 RESID 35 (I): N 123.778 123.778 128.489 -4.711 RESID 35 (I): HA 5.161 5.161 4.203 0.958 RESID 35 (I): CA 61.713 61.713 60.815 0.899 RESID 35 (I): CB 40.043 40.043 37.893 2.150 RESID 35 (I): H 9.109 9.109 8.910 0.199 RESID 36 (L): N 132.558 132.558 129.912 2.646 RESID 36 (L): HA 5.634 5.634 4.838 0.796 RESID 36 (L): CA 53.244 53.244 53.034 0.210 RESID 36 (L): CB 44.498 44.498 39.971 4.527 RESID 36 (L): H 9.500 9.500 8.857 0.643 RESID 37 (G): N 106.940 106.940 110.387 -3.447 RESID 37 (G): CA 45.258 45.258 43.735 1.523 RESID 37 (G): H 9.058 9.058 8.118 0.940 RESID 38 (R): N 121.378 121.378 120.742 0.636 RESID 38 (R): HA 4.652 4.652 4.501 0.151 RESID 38 (R): CA 56.285 56.285 55.551 0.734 RESID 38 (R): CB 35.176 35.176 34.231 0.945 RESID 38 (R): H 8.384 8.384 8.060 0.324 RESID 39 (L): N 129.596 129.596 122.866 6.730 RESID 39 (L): CB 42.472 42.472 41.912 0.560 RESID 39 (L): H 9.030 9.030 8.443 0.587 RESID 40 (N): N 119.921 119.921 119.646 0.275 RESID 40 (N): CA 51.546 51.546 52.195 -0.649 RESID 40 (N): CB 41.088 41.088 41.386 -0.298 RESID 40 (N): H 8.186 8.186 8.150 0.036 RESID 41 (S): N 112.600 112.600 116.516 -3.916 RESID 41 (S): HA 4.484 4.484 4.739 -0.255 RESID 41 (S): CB 62.949 62.949 62.325 0.624 RESID 41 (S): H 8.646 8.646 8.749 -0.103 RESID 42 (L): N 120.612 120.612 124.872 -4.260 RESID 42 (L): HA 4.334 4.334 4.454 -0.120 RESID 42 (L): CA 54.828 54.828 56.066 -1.238 RESID 42 (L): CB 43.713 43.713 43.247 0.466 RESID 42 (L): H 8.538 8.538 7.930 0.608 RESID 43 (G): N 105.922 105.922 109.636 -3.714 RESID 43 (G): CA 45.271 45.271 45.661 -0.390 RESID 43 (G): H 8.317 8.317 8.246 0.071 RESID 44 (H): N 114.144 114.144 119.642 -5.498 RESID 44 (H): HA 5.065 5.065 4.832 0.233 RESID 44 (H): H 7.145 7.145 8.054 -0.909 RESID 45 (P): HA 5.403 5.403 4.986 0.417 RESID 45 (P): CA 62.561 62.561 62.493 0.068 RESID 45 (P): CB 33.097 33.097 30.669 2.428 RESID 46 (R): N 116.294 116.294 123.395 -7.101 RESID 46 (R): HA 5.156 5.156 4.547 0.609 RESID 46 (R): CA 56.154 56.154 54.575 1.579 RESID 46 (R): CB 37.970 37.970 33.868 4.102 RESID 46 (R): H 8.919 8.919 7.667 1.252 RESID 47 (I): N 117.069 117.069 126.238 -9.169 RESID 47 (I): HA 5.684 5.684 3.683 2.001 RESID 47 (I): CA 58.820 58.820 61.514 -2.695 RESID 47 (I): CB 41.712 41.712 38.063 3.649 RESID 47 (I): H 9.106 9.106 8.419 0.687 RESID 48 (G): N 116.903 116.903 118.301 -1.398 RESID 48 (G): CA 44.529 44.529 44.200 0.329 RESID 48 (G): H 9.276 9.276 8.799 0.477 RESID 49 (L): N 123.729 123.729 124.173 -0.444 RESID 49 (L): HA 5.441 5.441 4.778 0.663 RESID 49 (L): CA 54.362 54.362 54.914 -0.552 RESID 49 (L): CB 45.545 45.545 42.231 3.314 RESID 49 (L): H 8.957 8.957 7.436 1.522 RESID 50 (T): N 120.870 120.870 125.558 -4.688 RESID 50 (T): HA 4.616 4.616 4.585 0.031 RESID 50 (T): H 9.419 9.419 8.991 0.428 RESID 51 (V): HA 4.356 4.356 4.163 0.193 RESID 51 (V): CA 60.110 60.110 61.644 -1.534 RESID 51 (V): CB 32.291 32.291 32.720 -0.429 RESID 52 (A): N 129.415 129.415 130.024 -0.609 RESID 52 (A): CB 19.312 19.312 20.432 -1.120 RESID 52 (A): H 9.046 9.046 8.357 0.689 RESID 53 (K): N 125.023 125.023 122.316 2.707 RESID 53 (K): HA 4.089 4.089 4.265 -0.176 RESID 53 (K): CA 58.735 58.735 56.291 2.445 RESID 53 (K): CB 32.096 32.096 30.401 1.695 RESID 53 (K): H 8.811 8.811 8.686 0.125 RESID 54 (K): N 114.126 114.126 119.763 -5.637 RESID 54 (K): HA 4.041 4.041 4.416 -0.375 RESID 54 (K): CA 57.953 57.953 56.238 1.715 RESID 54 (K): CB 31.930 31.930 32.858 -0.928 RESID 54 (K): H 8.073 8.073 8.285 -0.212 RESID 55 (N): N 115.234 115.234 117.091 -1.857 RESID 55 (N): HA 4.858 4.858 4.780 0.078 RESID 55 (N): CA 53.777 53.777 53.671 0.106 RESID 55 (N): CB 39.529 39.529 39.568 -0.039 RESID 55 (N): H 7.434 7.434 7.784 -0.350 RESID 56 (V): N 121.000 121.000 122.830 -1.830 RESID 56 (V): HA 4.173 4.173 4.383 -0.210 RESID 56 (V): CA 61.761 61.761 62.181 -0.420 RESID 56 (V): CB 33.033 33.033 31.244 1.789 RESID 56 (V): H 7.764 7.764 8.126 -0.362 RESID 57 (R): N 125.781 125.781 128.812 -3.031 RESID 57 (R): HA 4.200 4.200 4.426 -0.226 RESID 57 (R): CA 58.646 58.646 57.129 1.517 RESID 57 (R): CB 31.004 31.004 31.012 -0.008 RESID 57 (R): H 8.441 8.441 8.619 -0.178 RESID 58 (R): N 118.159 118.159 120.146 -1.987 RESID 58 (R): HA 4.594 4.594 4.504 0.090 RESID 58 (R): H 8.250 8.250 8.337 -0.087 RESID 60 (H): N 116.957 116.957 118.415 -1.458 RESID 60 (H): HA 4.435 4.435 4.400 0.035 RESID 60 (H): CA 59.605 59.605 58.267 1.338 RESID 60 (H): CB 29.947 29.947 30.018 -0.071 RESID 60 (H): H 7.600 7.600 8.782 -1.182 RESID 61 (E): N 119.542 119.542 118.972 0.570 RESID 61 (E): HA 4.429 4.429 4.205 0.224 RESID 61 (E): CA 57.628 57.628 57.611 0.017 RESID 61 (E): CB 29.805 29.805 28.087 1.718 RESID 61 (E): H 6.702 6.702 8.833 -2.131 RESID 62 (R): N 120.227 120.227 119.670 0.557 RESID 62 (R): HA 3.733 3.733 4.052 -0.319 RESID 62 (R): CA 61.531 61.531 58.836 2.695 RESID 62 (R): CB 29.612 29.612 30.350 -0.738 RESID 62 (R): H 7.951 7.951 7.855 0.096 RESID 63 (N): N 116.757 116.757 115.436 1.321 RESID 63 (N): HA 4.434 4.434 4.640 -0.206 RESID 63 (N): CA 56.208 56.208 54.773 1.435 RESID 63 (N): CB 37.825 37.825 38.247 -0.422 RESID 63 (N): H 8.365 8.365 7.867 0.498 RESID 64 (R): N 123.093 123.093 121.242 1.851 RESID 64 (R): HA 4.056 4.056 4.034 0.022 RESID 64 (R): CA 60.138 60.138 58.999 1.139 RESID 64 (R): CB 30.832 30.832 29.592 1.240 RESID 64 (R): H 7.770 7.770 7.288 0.482 RESID 65 (I): N 117.911 117.911 117.275 0.636 RESID 65 (I): HA 3.525 3.525 3.827 -0.302 RESID 65 (I): CA 64.715 64.715 64.166 0.549 RESID 65 (I): CB 37.645 37.645 36.862 0.783 RESID 65 (I): H 8.121 8.121 7.663 0.458 RESID 66 (K): N 122.635 122.635 118.176 4.459 RESID 66 (K): HA 3.771 3.771 4.401 -0.630 RESID 66 (K): CA 60.935 60.935 58.136 2.799 RESID 66 (K): CB 32.424 32.424 32.299 0.125 RESID 66 (K): H 8.337 8.337 8.005 0.332 RESID 67 (R): N 119.137 119.137 121.226 -2.089 RESID 67 (R): HA 4.008 4.008 4.079 -0.071 RESID 67 (R): CA 59.989 59.989 59.727 0.262 RESID 67 (R): CB 30.035 30.035 30.416 -0.381 RESID 67 (R): H 8.257 8.257 8.048 0.209 RESID 68 (L): N 119.084 119.084 120.281 -1.197 RESID 68 (L): HA 4.108 4.108 4.107 0.001 RESID 68 (L): CA 58.022 58.022 58.357 -0.335 RESID 68 (L): CB 41.602 41.602 41.506 0.096 RESID 68 (L): H 8.427 8.427 8.190 0.237 RESID 69 (T): N 118.019 118.019 110.356 7.663 RESID 69 (T): CA 67.701 67.701 65.134 2.567 RESID 69 (T): H 8.433 8.433 7.893 0.540 RESID 70 (R): N 122.713 122.713 122.437 0.276 RESID 70 (R): CA 61.410 61.410 59.581 1.829 RESID 70 (R): CB 30.050 30.050 30.227 -0.177 RESID 70 (R): H 8.346 8.346 7.691 0.655 RESID 71 (E): N 118.890 118.890 118.325 0.565 RESID 71 (E): HA 4.266 4.266 4.140 0.126 RESID 71 (E): CA 59.481 59.481 59.112 0.368 RESID 71 (E): CB 29.316 29.316 29.666 -0.350 RESID 71 (E): H 8.334 8.334 8.034 0.300 RESID 72 (S): N 114.922 114.922 114.227 0.695 RESID 72 (S): HA 4.243 4.243 4.252 -0.009 RESID 72 (S): CA 61.292 61.292 60.944 0.348 RESID 72 (S): CB 63.065 63.065 63.521 -0.456 RESID 72 (S): H 8.205 8.205 7.691 0.514 RESID 73 (F): N 122.665 122.665 125.136 -2.471 RESID 73 (F): HA 3.109 3.109 4.183 -1.074 RESID 73 (F): CB 39.535 39.535 39.173 0.362 RESID 73 (F): H 7.788 7.788 8.431 -0.643 RESID 74 (R): N 119.417 119.417 119.332 0.085 RESID 74 (R): HA 3.897 3.897 4.055 -0.158 RESID 74 (R): CA 59.201 59.201 58.268 0.933 RESID 74 (R): CB 29.981 29.981 30.142 -0.161 RESID 74 (R): H 8.580 8.580 8.112 0.468 RESID 75 (L): N 117.144 117.144 117.939 -0.795 RESID 75 (L): HA 4.096 4.096 4.434 -0.338 RESID 75 (L): CA 57.217 57.217 55.731 1.486 RESID 75 (L): CB 42.788 42.788 43.346 -0.558 RESID 75 (L): H 7.903 7.903 7.401 0.502 RESID 76 (R): N 113.888 113.888 118.268 -4.380 RESID 76 (R): HA 4.423 4.423 4.572 -0.149 RESID 76 (R): CA 54.487 54.487 55.282 -0.795 RESID 76 (R): CB 31.867 31.867 30.695 1.172 RESID 76 (R): H 6.736 6.736 7.515 -0.779 RESID 77 (Q): N 120.009 120.009 119.960 0.049 RESID 77 (Q): CA 60.256 60.256 58.244 2.012 RESID 77 (Q): CB 28.588 28.588 27.363 1.225 RESID 77 (Q): H 7.273 7.273 7.833 -0.560 RESID 78 (H): N 114.954 114.954 116.643 -1.689 RESID 78 (H): HA 4.445 4.445 4.644 -0.199 RESID 78 (H): CA 57.800 57.800 56.896 0.904 RESID 78 (H): CB 29.402 29.402 29.978 -0.576 RESID 78 (H): H 8.389 8.389 8.020 0.369 RESID 79 (E): N 118.231 118.231 119.004 -0.773 RESID 79 (E): HA 4.407 4.407 4.432 -0.025 RESID 79 (E): CA 55.392 55.392 56.547 -1.155 RESID 79 (E): CB 31.296 31.296 30.646 0.650 RESID 79 (E): H 7.717 7.717 7.884 -0.167 RESID 80 (L): N 119.751 119.751 113.469 6.282 RESID 80 (L): HA 4.554 4.554 4.935 -0.381 RESID 80 (L): H 6.859 6.859 7.119 -0.260 RESID 81 (P): HA 4.571 4.571 4.532 0.039 RESID 81 (P): CA 61.725 61.725 62.490 -0.765 RESID 81 (P): CB 32.332 32.332 32.745 -0.413 RESID 82 (A): N 122.525 122.525 125.843 -3.318 RESID 82 (A): HA 3.758 3.758 4.290 -0.532 RESID 82 (A): CB 15.908 15.908 18.381 -2.473 RESID 82 (A): H 8.425 8.425 8.410 0.015 RESID 83 (M): N 122.963 122.963 122.952 0.011 RESID 83 (M): HA 4.387 4.387 4.675 -0.288 RESID 83 (M): CA 54.002 54.002 55.086 -1.084 RESID 83 (M): CB 35.655 35.655 36.578 -0.923 RESID 83 (M): H 7.851 7.851 7.973 -0.122 RESID 84 (D): N 121.733 121.733 124.543 -2.810 RESID 84 (D): HA 4.752 4.752 4.779 -0.027 RESID 84 (D): CA 53.638 53.638 55.531 -1.893 RESID 84 (D): CB 41.990 41.990 40.848 1.142 RESID 84 (D): H 8.393 8.393 8.618 -0.225 RESID 85 (F): N 121.368 121.368 123.968 -2.600 RESID 85 (F): HA 5.956 5.956 4.709 1.247 RESID 85 (F): CB 42.080 42.080 40.232 1.848 RESID 85 (F): H 8.849 8.849 8.012 0.837 RESID 86 (V): N 120.431 120.431 125.693 -5.262 RESID 86 (V): HA 4.616 4.616 4.348 0.268 RESID 86 (V): CA 60.874 60.874 62.117 -1.243 RESID 86 (V): CB 34.882 34.882 31.710 3.172 RESID 86 (V): H 9.407 9.407 8.573 0.834 RESID 87 (V): N 127.860 127.860 128.912 -1.052 RESID 87 (V): HA 4.617 4.617 4.440 0.177 RESID 87 (V): CA 61.420 61.420 61.873 -0.453 RESID 87 (V): CB 32.122 32.122 32.196 -0.074 RESID 87 (V): H 8.843 8.843 8.271 0.572 RESID 88 (V): N 128.150 128.150 128.564 -0.414 RESID 88 (V): HA 4.655 4.655 4.431 0.224 RESID 88 (V): CA 61.265 61.265 60.563 0.702 RESID 88 (V): CB 33.439 33.439 33.184 0.255 RESID 88 (V): H 9.538 9.538 8.883 0.655 RESID 89 (A): N 128.337 128.337 132.017 -3.680 RESID 89 (A): HA 4.604 4.604 4.346 0.258 RESID 89 (A): CB 20.871 20.871 19.632 1.239 RESID 89 (A): H 8.170 8.170 8.100 0.070 RESID 90 (K): N 123.110 123.110 124.647 -1.537 RESID 90 (K): HA 4.477 4.477 4.642 -0.165 RESID 90 (K): CA 55.110 55.110 53.509 1.601 RESID 90 (K): CB 33.455 33.455 34.422 -0.967 RESID 90 (K): H 8.231 8.231 8.543 -0.312 RESID 91 (K): N 119.291 119.291 120.911 -1.620 RESID 91 (K): HA 4.048 4.048 4.211 -0.163 RESID 91 (K): CA 59.171 59.171 57.342 1.829 RESID 91 (K): CB 32.219 32.219 31.386 0.833 RESID 91 (K): H 8.162 8.162 8.796 -0.634 RESID 92 (G): N 112.991 112.991 112.739 0.252 RESID 92 (G): CA 45.136 45.136 45.015 0.121 RESID 92 (G): H 8.783 8.783 8.531 0.252 RESID 93 (V): N 122.937 122.937 122.026 0.911 RESID 93 (V): HA 3.730 3.730 3.849 -0.119 RESID 93 (V): CA 64.911 64.911 64.378 0.533 RESID 93 (V): CB 29.998 29.998 32.035 -2.037 RESID 93 (V): H 8.363 8.363 7.560 0.803 RESID 94 (A): N 119.882 119.882 118.111 1.771 RESID 94 (A): HA 4.096 4.096 4.296 -0.200 RESID 94 (A): CB 18.669 18.669 18.886 -0.217 RESID 94 (A): H 7.960 7.960 8.112 -0.152 RESID 95 (D): N 114.705 114.705 120.678 -5.973 RESID 95 (D): HA 4.492 4.492 4.782 -0.290 RESID 95 (D): CA 54.861 54.861 53.925 0.936 RESID 95 (D): CB 40.883 40.883 40.790 0.093 RESID 95 (D): H 7.360 7.360 7.591 -0.231 RESID 96 (L): N 120.424 120.424 118.322 2.102 RESID 96 (L): HA 4.458 4.458 4.742 -0.284 RESID 96 (L): CA 54.357 54.357 52.805 1.552 RESID 96 (L): CB 42.433 42.433 43.545 -1.112 RESID 96 (L): H 7.389 7.389 7.522 -0.133 RESID 97 (D): N 123.018 123.018 119.513 3.505 RESID 97 (D): HA 4.530 4.530 4.713 -0.183 RESID 97 (D): CA 52.835 52.835 54.126 -1.291 RESID 97 (D): CB 40.502 40.502 41.955 -1.453 RESID 97 (D): H 8.473 8.473 8.194 0.279 RESID 98 (N): N 117.692 117.692 118.277 -0.585 RESID 98 (N): HA 4.136 4.136 4.424 -0.288 RESID 98 (N): CA 56.865 56.865 55.985 0.880 RESID 98 (N): CB 36.940 36.940 38.654 -1.714 RESID 98 (N): H 8.651 8.651 8.509 0.142 RESID 99 (R): N 120.819 120.819 117.989 2.830 RESID 99 (R): HA 4.053 4.053 4.106 -0.053 RESID 99 (R): CA 59.498 59.498 58.559 0.939 RESID 99 (R): CB 29.317 29.317 29.636 -0.319 RESID 99 (R): H 8.191 8.191 8.409 -0.218 RESID 100 (A): N 122.928 122.928 121.406 1.522 RESID 100 (A): HA 4.151 4.151 4.410 -0.259 RESID 100 (A): CA 55.049 55.049 54.160 0.889 RESID 100 (A): CB 18.997 18.997 18.267 0.730 RESID 100 (A): H 8.524 8.524 7.340 1.184 RESID 101 (L): N 120.795 120.795 118.527 2.268 RESID 101 (L): HA 4.098 4.098 3.865 0.233 RESID 101 (L): CA 58.235 58.235 58.064 0.171 RESID 101 (L): CB 41.509 41.509 41.735 -0.226 RESID 101 (L): H 8.961 8.961 7.682 1.279 RESID 102 (S): N 115.314 115.314 114.444 0.870 RESID 102 (S): HA 4.123 4.123 4.184 -0.061 RESID 102 (S): CB 62.761 62.761 62.918 -0.157 RESID 102 (S): H 8.459 8.459 7.848 0.611 RESID 103 (E): N 122.468 122.468 122.582 -0.114 RESID 103 (E): HA 4.130 4.130 4.072 0.058 RESID 103 (E): CA 59.468 59.468 59.166 0.302 RESID 103 (E): CB 29.528 29.528 29.811 -0.283 RESID 103 (E): H 8.492 8.492 7.605 0.887 RESID 104 (A): N 123.159 123.159 121.528 1.631 RESID 104 (A): HA 4.090 4.090 4.146 -0.056 RESID 104 (A): CA 55.242 55.242 54.663 0.579 RESID 104 (A): CB 17.827 17.827 18.693 -0.866 RESID 104 (A): H 8.074 8.074 8.303 -0.229 RESID 105 (L): N 116.602 116.602 120.387 -3.785 RESID 105 (L): HA 3.552 3.552 3.978 -0.426 RESID 105 (L): CA 58.404 58.404 58.201 0.203 RESID 105 (L): CB 41.619 41.619 41.932 -0.313 RESID 105 (L): H 8.318 8.318 7.812 0.506 RESID 106 (E): N 117.564 117.564 116.625 0.939 RESID 106 (E): HA 4.232 4.232 4.388 -0.156 RESID 106 (E): CA 60.416 60.416 59.060 1.356 RESID 106 (E): CB 28.925 28.925 29.184 -0.259 RESID 106 (E): H 8.009 8.009 7.948 0.061 RESID 107 (K): N 117.286 117.286 120.432 -3.146 RESID 107 (K): HA 3.974 3.974 4.174 -0.200 RESID 107 (K): CA 59.907 59.907 58.468 1.438 RESID 107 (K): CB 32.381 32.381 32.011 0.370 RESID 107 (K): H 7.787 7.787 7.504 0.283 RESID 108 (L): N 120.504 120.504 119.739 0.765 RESID 108 (L): HA 3.979 3.979 4.283 -0.304 RESID 108 (L): CA 57.817 57.817 57.681 0.136 RESID 108 (L): CB 42.300 42.300 41.785 0.515 RESID 108 (L): H 7.875 7.875 7.802 0.073 RESID 109 (W): N 120.547 120.547 121.820 -1.273 RESID 109 (W): CA 59.887 59.887 60.809 -0.922 RESID 109 (W): CB 30.763 30.763 29.025 1.738 RESID 109 (W): H 9.048 9.048 8.247 0.801 RESID 110 (R): N 117.678 117.678 117.215 0.463 RESID 110 (R): HA 4.074 4.074 3.404 0.670 RESID 110 (R): CA 60.243 60.243 59.140 1.103 RESID 110 (R): CB 29.641 29.641 29.604 0.037 RESID 110 (R): H 8.425 8.425 8.273 0.152 RESID 111 (R): N 121.156 121.156 118.974 2.182 RESID 111 (R): HA 4.175 4.175 4.026 0.149 RESID 111 (R): CA 59.068 59.068 58.694 0.374 RESID 111 (R): CB 29.070 29.070 29.802 -0.733 RESID 111 (R): H 8.100 8.100 7.853 0.247 RESID 112 (H): N 118.118 118.118 117.439 0.679 RESID 112 (H): HA 4.303 4.303 4.510 -0.207 RESID 112 (H): CA 61.535 61.535 58.500 3.035 RESID 112 (H): CB 31.917 31.917 29.280 2.637 RESID 112 (H): H 8.250 8.250 7.853 0.397 RESID 113 (C): N 117.579 117.579 118.745 -1.166 RESID 113 (C): HA 4.264 4.264 3.814 0.450 RESID 113 (C): CA 64.136 64.136 62.514 1.622 RESID 113 (C): CB 26.785 26.785 26.163 0.622 RESID 113 (C): H 8.181 8.181 7.535 0.646 RESID 114 (R): N 120.172 120.172 119.669 0.503 RESID 114 (R): HA 4.147 4.147 4.108 0.039 RESID 114 (R): CA 59.050 59.050 58.231 0.819 RESID 114 (R): CB 29.818 29.818 29.864 -0.046 RESID 114 (R): H 7.870 7.870 7.220 0.650 RESID 115 (L): N 120.720 120.720 120.489 0.231 RESID 115 (L): HA 4.117 4.117 4.295 -0.178 RESID 115 (L): CA 57.362 57.362 57.184 0.178 RESID 115 (L): CB 41.902 41.902 41.908 -0.006 RESID 115 (L): H 8.690 8.690 7.593 1.097 RESID 116 (A): N 119.118 119.118 120.959 -1.841 RESID 116 (A): HA 4.367 4.367 4.197 0.170 RESID 116 (A): CB 19.088 19.088 18.624 0.464 RESID 116 (A): H 7.751 7.751 8.026 -0.275 RESID 117 (R): N 117.010 117.010 116.079 0.931 RESID 117 (R): HA 4.388 4.388 4.490 -0.102 RESID 117 (R): CA 57.046 57.046 54.969 2.077 RESID 117 (R): CB 30.858 30.858 30.698 0.160 RESID 117 (R): H 7.602 7.602 7.578 0.024 RESID 118 (G): N 108.836 108.836 109.407 -0.571 RESID 118 (G): CA 45.566 45.566 46.096 -0.530 RESID 118 (G): H 8.087 8.087 8.158 -0.071 N HA C CA CB H RESID 4 (L): 6.917 0.189 ----- -0.442 0.168 0.650 RESID 5 (A): 7.743 -0.157 ----- ----- -1.903 1.532 RESID 6 (F): 7.503 ----- ----- ----- ----- 0.408 RESID 7 (P): ----- -0.460 ----- 1.027 -0.219 ----- RESID 8 (R): 3.132 -0.638 ----- 2.023 0.218 -0.046 RESID 9 (E): -1.660 0.089 ----- 0.465 -0.614 1.199 RESID 10 (L): -2.275 0.380 ----- -1.480 -1.144 -0.262 RESID 11 (R): -1.511 0.564 ----- 0.801 0.670 0.054 RESID 12 (L): -8.644 -0.124 ----- -0.668 0.555 -1.352 RESID 13 (L): -2.240 -0.281 ----- 3.046 3.060 0.818 RESID 14 (T): -4.361 0.487 ----- ----- ----- 0.102 RESID 16 (S): ----- -0.312 ----- ----- -2.150 ----- RESID 17 (Q): -2.094 0.030 ----- -0.790 0.743 -1.027 RESID 18 (F): 3.551 ----- ----- 0.224 0.209 -0.412 RESID 19 (T): 1.625 -0.390 ----- 2.366 -0.475 0.743 RESID 20 (F): -2.714 -0.227 ----- ----- -0.283 -0.100 RESID 21 (V): 1.037 -0.680 ----- 1.157 1.077 -1.294 RESID 22 (F): -5.549 -0.346 ----- ----- -0.374 -0.354 RESID 23 (Q): -1.510 -0.010 ----- 0.889 -0.464 0.378 RESID 24 (Q): -2.514 -0.236 ----- -0.071 -1.312 -0.848 RESID 25 (P): ----- -0.080 ----- 1.615 -1.158 ----- RESID 26 (Q): 0.272 ----- ----- 0.156 0.723 0.833 RESID 27 (R): -1.140 0.908 ----- 0.802 5.758 0.243 RESID 28 (A): -3.296 -0.137 ----- ----- -0.188 0.319 RESID 29 (G): 1.416 ----- ----- 1.994 ----- 0.216 RESID 30 (T): 1.507 -0.000 ----- ----- ----- 0.700 RESID 31 (P): ----- -0.129 ----- 0.670 -0.957 ----- RESID 32 (Q): -3.579 -0.123 ----- 1.884 -0.478 -0.746 RESID 33 (I): -1.699 ----- ----- -0.063 2.771 0.058 RESID 34 (T): -3.537 0.003 ----- 0.242 1.786 0.327 RESID 35 (I): -4.711 0.958 ----- 0.899 2.150 0.199 RESID 36 (L): 2.646 0.796 ----- 0.210 4.527 0.643 RESID 37 (G): -3.447 ----- ----- 1.523 ----- 0.940 RESID 38 (R): 0.636 0.151 ----- 0.734 0.945 0.324 RESID 39 (L): 6.730 ----- ----- ----- 0.560 0.587 RESID 40 (N): 0.275 ----- ----- -0.649 -0.298 0.036 RESID 41 (S): -3.916 -0.255 ----- ----- 0.624 -0.103 RESID 42 (L): -4.260 -0.120 ----- -1.238 0.466 0.608 RESID 43 (G): -3.714 ----- ----- -0.390 ----- 0.071 RESID 44 (H): -5.498 0.233 ----- ----- ----- -0.909 RESID 45 (P): ----- 0.417 ----- 0.068 2.428 ----- RESID 46 (R): -7.101 0.609 ----- 1.579 4.102 1.252 RESID 47 (I): -9.169 2.001 ----- -2.695 3.649 0.687 RESID 48 (G): -1.398 ----- ----- 0.329 ----- 0.477 RESID 49 (L): -0.444 0.663 ----- -0.552 3.314 1.522 RESID 50 (T): -4.688 0.031 ----- ----- ----- 0.428 RESID 51 (V): ----- 0.193 ----- -1.534 -0.429 ----- RESID 52 (A): -0.609 ----- ----- ----- -1.120 0.689 RESID 53 (K): 2.707 -0.176 ----- 2.445 1.695 0.125 RESID 54 (K): -5.637 -0.375 ----- 1.715 -0.928 -0.212 RESID 55 (N): -1.857 0.078 ----- 0.106 -0.039 -0.350 RESID 56 (V): -1.830 -0.210 ----- -0.420 1.789 -0.362 RESID 57 (R): -3.031 -0.226 ----- 1.517 -0.008 -0.178 RESID 58 (R): -1.987 0.090 ----- ----- ----- -0.087 RESID 60 (H): -1.458 0.035 ----- 1.338 -0.071 -1.182 RESID 61 (E): 0.570 0.224 ----- 0.017 1.718 -2.131 RESID 62 (R): 0.557 -0.319 ----- 2.695 -0.738 0.096 RESID 63 (N): 1.321 -0.206 ----- 1.435 -0.422 0.498 RESID 64 (R): 1.851 0.022 ----- 1.139 1.240 0.482 RESID 65 (I): 0.636 -0.302 ----- 0.549 0.783 0.458 RESID 66 (K): 4.459 -0.630 ----- 2.799 0.125 0.332 RESID 67 (R): -2.089 -0.071 ----- 0.262 -0.381 0.209 RESID 68 (L): -1.197 0.001 ----- -0.335 0.096 0.237 RESID 69 (T): 7.663 ----- ----- 2.567 ----- 0.540 RESID 70 (R): 0.276 ----- ----- 1.829 -0.177 0.655 RESID 71 (E): 0.565 0.126 ----- 0.368 -0.350 0.300 RESID 72 (S): 0.695 -0.009 ----- 0.348 -0.456 0.514 RESID 73 (F): -2.471 -1.074 ----- ----- 0.362 -0.643 RESID 74 (R): 0.085 -0.158 ----- 0.933 -0.161 0.468 RESID 75 (L): -0.795 -0.338 ----- 1.486 -0.558 0.502 RESID 76 (R): -4.380 -0.149 ----- -0.795 1.172 -0.779 RESID 77 (Q): 0.049 ----- ----- 2.012 1.225 -0.560 RESID 78 (H): -1.689 -0.199 ----- 0.904 -0.576 0.369 RESID 79 (E): -0.773 -0.025 ----- -1.155 0.650 -0.167 RESID 80 (L): 6.282 -0.381 ----- ----- ----- -0.260 RESID 81 (P): ----- 0.039 ----- -0.765 -0.413 ----- RESID 82 (A): -3.318 -0.532 ----- ----- -2.473 0.015 RESID 83 (M): 0.011 -0.288 ----- -1.084 -0.923 -0.122 RESID 84 (D): -2.810 -0.027 ----- -1.893 1.142 -0.225 RESID 85 (F): -2.600 1.247 ----- ----- 1.848 0.837 RESID 86 (V): -5.262 0.268 ----- -1.243 3.172 0.834 RESID 87 (V): -1.052 0.177 ----- -0.453 -0.074 0.572 RESID 88 (V): -0.414 0.224 ----- 0.702 0.255 0.655 RESID 89 (A): -3.680 0.258 ----- ----- 1.239 0.070 RESID 90 (K): -1.537 -0.165 ----- 1.601 -0.967 -0.312 RESID 91 (K): -1.620 -0.163 ----- 1.829 0.833 -0.634 RESID 92 (G): 0.252 ----- ----- 0.121 ----- 0.252 RESID 93 (V): 0.911 -0.119 ----- 0.533 -2.037 0.803 RESID 94 (A): 1.771 -0.200 ----- ----- -0.217 -0.152 RESID 95 (D): -5.973 -0.290 ----- 0.936 0.093 -0.231 RESID 96 (L): 2.102 -0.284 ----- 1.552 -1.112 -0.133 RESID 97 (D): 3.505 -0.183 ----- -1.291 -1.453 0.279 RESID 98 (N): -0.585 -0.288 ----- 0.880 -1.714 0.142 RESID 99 (R): 2.830 -0.053 ----- 0.939 -0.319 -0.218 RESID 100 (A): 1.522 -0.259 ----- 0.889 0.730 1.184 RESID 101 (L): 2.268 0.233 ----- 0.171 -0.226 1.279 RESID 102 (S): 0.870 -0.061 ----- ----- -0.157 0.611 RESID 103 (E): -0.114 0.058 ----- 0.302 -0.283 0.887 RESID 104 (A): 1.631 -0.056 ----- 0.579 -0.866 -0.229 RESID 105 (L): -3.785 -0.426 ----- 0.203 -0.313 0.506 RESID 106 (E): 0.939 -0.156 ----- 1.356 -0.259 0.061 RESID 107 (K): -3.146 -0.200 ----- 1.438 0.370 0.283 RESID 108 (L): 0.765 -0.304 ----- 0.136 0.515 0.073 RESID 109 (W): -1.273 ----- ----- -0.922 1.738 0.801 RESID 110 (R): 0.463 0.670 ----- 1.103 0.037 0.152 RESID 111 (R): 2.182 0.149 ----- 0.374 -0.733 0.247 RESID 112 (H): 0.679 -0.207 ----- 3.035 2.637 0.397 RESID 113 (C): -1.166 0.450 ----- 1.622 0.622 0.646 RESID 114 (R): 0.503 0.039 ----- 0.819 -0.046 0.650 RESID 115 (L): 0.231 -0.178 ----- 0.178 -0.006 1.097 RESID 116 (A): -1.841 0.170 ----- ----- 0.464 -0.275 RESID 117 (R): 0.931 -0.102 ----- 2.077 0.160 0.024 RESID 118 (G): -0.571 ----- ----- -0.530 ----- -0.071 DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 106 Average Difference: 0.662 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 108 Average Difference: -0.019 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 92 Average Difference: -0.561 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 100 Average Difference: -0.348 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 106 Average Difference: -0.181 +/- 0.616 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.978 0.213 RESID 3 (K): CB 32.966 32.966 33.127 -0.161 RESID 4 (L): N 125.667 125.667 120.786 4.881 RESID 4 (L): HA 4.387 4.387 4.578 -0.191 RESID 4 (L): CA 54.667 54.667 53.572 1.095 RESID 4 (L): CB 42.618 42.618 43.838 -1.220 RESID 4 (L): H 8.498 8.498 7.419 1.079 RESID 5 (A): N 126.419 126.419 123.358 3.061 RESID 5 (A): HA 4.371 4.371 4.315 0.056 RESID 5 (A): CB 19.337 19.337 18.414 0.923 RESID 5 (A): H 8.435 8.435 8.575 -0.140 RESID 6 (F): N 124.718 124.718 126.517 -1.799 RESID 6 (F): H 8.714 8.714 8.060 0.654 RESID 7 (P): HA 4.236 4.236 4.602 -0.366 RESID 7 (P): CA 63.736 63.736 62.156 1.580 RESID 7 (P): CB 32.402 32.402 29.796 2.606 RESID 8 (R): N 124.351 124.351 120.276 4.075 RESID 8 (R): HA 3.784 3.784 3.993 -0.209 RESID 8 (R): CA 59.972 59.972 58.888 1.084 RESID 8 (R): CB 30.256 30.256 29.645 0.612 RESID 8 (R): H 8.650 8.650 8.129 0.521 RESID 9 (E): N 117.015 117.015 117.626 -0.611 RESID 9 (E): HA 4.241 4.241 4.185 0.056 RESID 9 (E): CA 58.536 58.536 57.778 0.758 RESID 9 (E): CB 28.286 28.286 29.909 -1.623 RESID 9 (E): H 9.522 9.522 8.125 1.397 RESID 10 (L): N 116.269 116.269 119.404 -3.135 RESID 10 (L): HA 4.682 4.682 4.272 0.410 RESID 10 (L): CA 54.324 54.324 55.567 -1.243 RESID 10 (L): CB 42.305 42.305 42.948 -0.643 RESID 10 (L): H 7.285 7.285 7.376 -0.091 RESID 11 (R): N 116.982 116.982 114.909 2.073 RESID 11 (R): HA 5.045 5.045 3.922 1.123 RESID 11 (R): CA 55.671 55.671 57.433 -1.762 RESID 11 (R): CB 32.827 32.827 28.377 4.450 RESID 11 (R): H 7.618 7.618 8.244 -0.626 RESID 12 (L): N 119.127 119.127 121.075 -1.948 RESID 12 (L): HA 4.329 4.329 4.486 -0.157 RESID 12 (L): CA 54.115 54.115 53.984 0.131 RESID 12 (L): CB 41.683 41.683 43.730 -2.047 RESID 12 (L): H 7.289 7.289 7.674 -0.385 RESID 13 (L): N 123.181 123.181 126.676 -3.495 RESID 13 (L): HA 4.747 4.747 4.559 0.188 RESID 13 (L): CA 56.190 56.190 54.809 1.381 RESID 13 (L): CB 46.234 46.234 41.969 4.265 RESID 13 (L): H 8.816 8.816 8.530 0.286 RESID 14 (T): N 111.810 111.810 119.845 -8.035 RESID 14 (T): HA 5.104 5.104 4.802 0.302 RESID 14 (T): H 8.321 8.321 8.506 -0.185 RESID 16 (S): HA 4.282 4.282 4.489 -0.207 RESID 16 (S): CB 62.228 62.228 63.136 -0.908 RESID 17 (Q): N 122.336 122.336 128.041 -5.705 RESID 17 (Q): HA 4.078 4.078 4.273 -0.195 RESID 17 (Q): CA 58.122 58.122 58.778 -0.656 RESID 17 (Q): CB 29.103 29.103 28.491 0.613 RESID 17 (Q): H 7.967 7.967 8.959 -0.992 RESID 18 (F): N 119.658 119.658 119.256 0.402 RESID 18 (F): CA 61.640 61.640 61.148 0.492 RESID 18 (F): CB 38.490 38.490 38.859 -0.369 RESID 18 (F): H 7.733 7.733 8.313 -0.580 RESID 19 (T): N 116.141 116.141 116.392 -0.251 RESID 19 (T): HA 3.911 3.911 4.002 -0.091 RESID 19 (T): CA 67.058 67.058 66.538 0.520 RESID 19 (T): CB 68.790 68.790 68.527 0.263 RESID 19 (T): H 8.622 8.622 7.529 1.093 RESID 20 (F): N 119.904 119.904 122.778 -2.874 RESID 20 (F): HA 4.149 4.149 4.238 -0.089 RESID 20 (F): CB 39.260 39.260 39.286 -0.026 RESID 20 (F): H 7.728 7.728 8.218 -0.490 RESID 21 (V): N 117.896 117.896 117.905 -0.009 RESID 21 (V): HA 3.082 3.082 3.814 -0.732 RESID 21 (V): CA 66.336 66.336 64.230 2.106 RESID 21 (V): CB 31.589 31.589 31.670 -0.081 RESID 21 (V): H 6.861 6.861 7.609 -0.748 RESID 22 (F): N 114.352 114.352 117.959 -3.607 RESID 22 (F): HA 4.011 4.011 4.112 -0.101 RESID 22 (F): CB 38.585 38.585 39.277 -0.692 RESID 22 (F): H 7.653 7.653 7.157 0.496 RESID 23 (Q): N 116.245 116.245 117.576 -1.331 RESID 23 (Q): HA 4.033 4.033 3.947 0.086 RESID 23 (Q): CA 58.415 58.415 57.816 0.599 RESID 23 (Q): CB 28.950 28.950 28.904 0.046 RESID 23 (Q): H 7.928 7.928 7.611 0.317 RESID 24 (Q): N 114.087 114.087 116.985 -2.898 RESID 24 (Q): HA 4.425 4.425 4.779 -0.354 RESID 24 (Q): CA 54.691 54.691 53.092 1.599 RESID 24 (Q): CB 29.457 29.457 30.045 -0.588 RESID 24 (Q): H 6.731 6.731 7.973 -1.242 RESID 25 (P): HA 5.028 5.028 4.529 0.499 RESID 25 (P): CA 63.179 63.179 62.099 1.080 RESID 25 (P): CB 32.577 32.577 32.499 0.078 RESID 26 (Q): N 120.107 120.107 122.265 -2.158 RESID 26 (Q): CA 55.279 55.279 55.298 -0.019 RESID 26 (Q): CB 30.556 30.556 29.747 0.809 RESID 26 (Q): H 9.622 9.622 8.071 1.551 RESID 27 (R): N 125.712 125.712 126.752 -1.040 RESID 27 (R): HA 5.220 5.220 4.320 0.900 RESID 27 (R): CA 56.125 56.125 55.523 0.602 RESID 27 (R): CB 34.641 34.641 28.898 5.743 RESID 27 (R): H 9.068 9.068 8.703 0.365 RESID 28 (A): N 123.402 123.402 128.120 -4.718 RESID 28 (A): HA 4.514 4.514 4.767 -0.253 RESID 28 (A): CB 21.919 21.919 22.136 -0.217 RESID 28 (A): H 8.102 8.102 8.599 -0.497 RESID 29 (G): N 109.532 109.532 108.000 1.532 RESID 29 (G): CA 46.884 46.884 45.402 1.482 RESID 29 (G): H 8.572 8.572 8.650 -0.078 RESID 30 (T): N 113.168 113.168 116.770 -3.602 RESID 30 (T): HA 4.953 4.953 4.805 0.148 RESID 30 (T): H 9.199 9.199 8.029 1.170 RESID 31 (P): HA 4.297 4.297 4.287 0.010 RESID 31 (P): CA 65.511 65.511 65.484 0.027 RESID 31 (P): CB 30.983 30.983 32.200 -1.217 RESID 32 (Q): N 110.281 110.281 116.475 -6.194 RESID 32 (Q): HA 4.195 4.195 4.210 -0.015 RESID 32 (Q): CA 58.478 58.478 57.987 0.491 RESID 32 (Q): CB 28.996 28.996 29.099 -0.103 RESID 32 (Q): H 7.403 7.403 8.534 -1.131 RESID 33 (I): N 118.254 118.254 117.307 0.947 RESID 33 (I): CA 60.240 60.240 59.754 0.486 RESID 33 (I): CB 42.791 42.791 39.508 3.283 RESID 33 (I): H 7.353 7.353 7.725 -0.372 RESID 34 (T): N 122.650 122.650 126.359 -3.709 RESID 34 (T): HA 4.946 4.946 4.935 0.011 RESID 34 (T): CA 61.792 61.792 62.120 -0.328 RESID 34 (T): CB 71.752 71.752 69.606 2.146 RESID 34 (T): H 8.787 8.787 8.993 -0.206 RESID 35 (I): N 123.778 123.778 128.517 -4.739 RESID 35 (I): HA 5.161 5.161 4.484 0.677 RESID 35 (I): CA 61.713 61.713 60.837 0.876 RESID 35 (I): CB 40.043 40.043 38.330 1.713 RESID 35 (I): H 9.109 9.109 9.143 -0.034 RESID 36 (L): N 132.558 132.558 129.146 3.412 RESID 36 (L): HA 5.634 5.634 5.349 0.285 RESID 36 (L): CA 53.244 53.244 53.263 -0.019 RESID 36 (L): CB 44.498 44.498 42.048 2.450 RESID 36 (L): H 9.500 9.500 9.043 0.457 RESID 37 (G): N 106.940 106.940 110.751 -3.811 RESID 37 (G): CA 45.258 45.258 44.033 1.225 RESID 37 (G): H 9.058 9.058 8.117 0.941 RESID 38 (R): N 121.378 121.378 120.560 0.818 RESID 38 (R): HA 4.652 4.652 5.047 -0.395 RESID 38 (R): CA 56.285 56.285 54.348 1.937 RESID 38 (R): CB 35.176 35.176 35.037 0.139 RESID 38 (R): H 8.384 8.384 8.203 0.181 RESID 39 (L): N 129.596 129.596 120.295 9.301 RESID 39 (L): CB 42.472 42.472 41.189 1.283 RESID 39 (L): H 9.030 9.030 8.631 0.399 RESID 40 (N): N 119.921 119.921 122.987 -3.066 RESID 40 (N): CA 51.546 51.546 52.653 -1.107 RESID 40 (N): CB 41.088 41.088 40.814 0.274 RESID 40 (N): H 8.186 8.186 8.178 0.008 RESID 41 (S): N 112.600 112.600 116.825 -4.225 RESID 41 (S): HA 4.484 4.484 4.375 0.109 RESID 41 (S): CB 62.949 62.949 63.346 -0.397 RESID 41 (S): H 8.646 8.646 8.129 0.517 RESID 42 (L): N 120.612 120.612 122.632 -2.020 RESID 42 (L): HA 4.334 4.334 4.183 0.151 RESID 42 (L): CA 54.828 54.828 56.198 -1.370 RESID 42 (L): CB 43.713 43.713 42.669 1.044 RESID 42 (L): H 8.538 8.538 8.148 0.390 RESID 43 (G): N 105.922 105.922 106.839 -0.917 RESID 43 (G): CA 45.271 45.271 45.176 0.095 RESID 43 (G): H 8.317 8.317 8.324 -0.007 RESID 44 (H): N 114.144 114.144 119.952 -5.808 RESID 44 (H): HA 5.065 5.065 4.722 0.343 RESID 44 (H): H 7.145 7.145 8.024 -0.879 RESID 45 (P): HA 5.403 5.403 4.096 1.307 RESID 45 (P): CA 62.561 62.561 63.742 -1.181 RESID 45 (P): CB 33.097 33.097 30.971 2.126 RESID 46 (R): N 116.294 116.294 124.252 -7.958 RESID 46 (R): HA 5.156 5.156 4.557 0.599 RESID 46 (R): CA 56.154 56.154 53.263 2.891 RESID 46 (R): CB 37.970 37.970 31.077 6.893 RESID 46 (R): H 8.919 8.919 8.053 0.866 RESID 47 (I): N 117.069 117.069 126.786 -9.717 RESID 47 (I): HA 5.684 5.684 3.575 2.109 RESID 47 (I): CA 58.820 58.820 60.838 -2.018 RESID 47 (I): CB 41.712 41.712 38.266 3.446 RESID 47 (I): H 9.106 9.106 8.849 0.257 RESID 48 (G): N 116.903 116.903 118.495 -1.592 RESID 48 (G): CA 44.529 44.529 44.367 0.162 RESID 48 (G): H 9.276 9.276 8.632 0.644 RESID 49 (L): N 123.729 123.729 125.755 -2.026 RESID 49 (L): HA 5.441 5.441 4.562 0.879 RESID 49 (L): CA 54.362 54.362 55.005 -0.643 RESID 49 (L): CB 45.545 45.545 42.262 3.283 RESID 49 (L): H 8.957 8.957 7.924 1.033 RESID 50 (T): N 120.870 120.870 125.994 -5.124 RESID 50 (T): HA 4.616 4.616 4.546 0.070 RESID 50 (T): H 9.419 9.419 9.215 0.204 RESID 51 (V): HA 4.356 4.356 4.387 -0.031 RESID 51 (V): CA 60.110 60.110 59.691 0.419 RESID 51 (V): CB 32.291 32.291 32.367 -0.076 RESID 52 (A): N 129.415 129.415 132.064 -2.649 RESID 52 (A): CB 19.312 19.312 19.590 -0.278 RESID 52 (A): H 9.046 9.046 8.398 0.648 RESID 53 (K): N 125.023 125.023 122.356 2.667 RESID 53 (K): HA 4.089 4.089 4.226 -0.137 RESID 53 (K): CA 58.735 58.735 58.059 0.676 RESID 53 (K): CB 32.096 32.096 32.455 -0.359 RESID 53 (K): H 8.811 8.811 8.685 0.126 RESID 54 (K): N 114.126 114.126 116.967 -2.841 RESID 54 (K): HA 4.041 4.041 4.159 -0.118 RESID 54 (K): CA 57.953 57.953 58.511 -0.558 RESID 54 (K): CB 31.930 31.930 32.219 -0.289 RESID 54 (K): H 8.073 8.073 8.277 -0.204 RESID 55 (N): N 115.234 115.234 117.356 -2.122 RESID 55 (N): HA 4.858 4.858 4.696 0.162 RESID 55 (N): CA 53.777 53.777 54.794 -1.017 RESID 55 (N): CB 39.529 39.529 39.463 0.066 RESID 55 (N): H 7.434 7.434 7.550 -0.116 RESID 56 (V): N 121.000 121.000 121.022 -0.022 RESID 56 (V): HA 4.173 4.173 4.243 -0.070 RESID 56 (V): CA 61.761 61.761 61.114 0.647 RESID 56 (V): CB 33.033 33.033 31.720 1.313 RESID 56 (V): H 7.764 7.764 7.948 -0.184 RESID 57 (R): N 125.781 125.781 124.061 1.720 RESID 57 (R): HA 4.200 4.200 4.262 -0.062 RESID 57 (R): CA 58.646 58.646 56.492 2.154 RESID 57 (R): CB 31.004 31.004 30.077 0.927 RESID 57 (R): H 8.441 8.441 8.565 -0.124 RESID 58 (R): N 118.159 118.159 117.580 0.579 RESID 58 (R): HA 4.594 4.594 4.525 0.069 RESID 58 (R): H 8.250 8.250 7.516 0.734 RESID 60 (H): N 116.957 116.957 119.184 -2.227 RESID 60 (H): HA 4.435 4.435 4.702 -0.267 RESID 60 (H): CA 59.605 59.605 58.795 0.810 RESID 60 (H): CB 29.947 29.947 30.026 -0.079 RESID 60 (H): H 7.600 7.600 8.691 -1.091 RESID 61 (E): N 119.542 119.542 118.319 1.223 RESID 61 (E): HA 4.429 4.429 3.986 0.443 RESID 61 (E): CA 57.628 57.628 58.836 -1.208 RESID 61 (E): CB 29.805 29.805 28.444 1.361 RESID 61 (E): H 6.702 6.702 8.977 -2.275 RESID 62 (R): N 120.227 120.227 118.749 1.478 RESID 62 (R): HA 3.733 3.733 4.083 -0.350 RESID 62 (R): CA 61.531 61.531 59.017 2.514 RESID 62 (R): CB 29.612 29.612 30.080 -0.468 RESID 62 (R): H 7.951 7.951 7.968 -0.017 RESID 63 (N): N 116.757 116.757 119.054 -2.297 RESID 63 (N): HA 4.434 4.434 4.471 -0.037 RESID 63 (N): CA 56.208 56.208 56.396 -0.188 RESID 63 (N): CB 37.825 37.825 37.987 -0.162 RESID 63 (N): H 8.365 8.365 7.850 0.515 RESID 64 (R): N 123.093 123.093 121.276 1.817 RESID 64 (R): HA 4.056 4.056 4.022 0.034 RESID 64 (R): CA 60.138 60.138 58.782 1.356 RESID 64 (R): CB 30.832 30.832 29.500 1.332 RESID 64 (R): H 7.770 7.770 7.420 0.350 RESID 65 (I): N 117.911 117.911 118.945 -1.034 RESID 65 (I): HA 3.525 3.525 3.811 -0.285 RESID 65 (I): CA 64.715 64.715 63.590 1.125 RESID 65 (I): CB 37.645 37.645 36.896 0.749 RESID 65 (I): H 8.121 8.121 7.528 0.593 RESID 66 (K): N 122.635 122.635 121.806 0.829 RESID 66 (K): HA 3.771 3.771 4.074 -0.303 RESID 66 (K): CA 60.935 60.935 59.752 1.183 RESID 66 (K): CB 32.424 32.424 32.436 -0.012 RESID 66 (K): H 8.337 8.337 7.924 0.413 RESID 67 (R): N 119.137 119.137 118.460 0.677 RESID 67 (R): HA 4.008 4.008 4.075 -0.067 RESID 67 (R): CA 59.989 59.989 58.931 1.058 RESID 67 (R): CB 30.035 30.035 30.104 -0.069 RESID 67 (R): H 8.257 8.257 8.178 0.079 RESID 68 (L): N 119.084 119.084 119.094 -0.010 RESID 68 (L): HA 4.108 4.108 4.252 -0.144 RESID 68 (L): CA 58.022 58.022 57.759 0.263 RESID 68 (L): CB 41.602 41.602 42.035 -0.433 RESID 68 (L): H 8.427 8.427 7.792 0.635 RESID 69 (T): N 118.019 118.019 110.912 7.107 RESID 69 (T): CA 67.701 67.701 65.269 2.432 RESID 69 (T): H 8.433 8.433 8.128 0.305 RESID 70 (R): N 122.713 122.713 119.386 3.327 RESID 70 (R): CA 61.410 61.410 58.394 3.016 RESID 70 (R): CB 30.050 30.050 29.851 0.199 RESID 70 (R): H 8.346 8.346 7.913 0.433 RESID 71 (E): N 118.890 118.890 119.666 -0.776 RESID 71 (E): HA 4.266 4.266 4.418 -0.152 RESID 71 (E): CA 59.481 59.481 58.298 1.183 RESID 71 (E): CB 29.316 29.316 31.086 -1.770 RESID 71 (E): H 8.334 8.334 7.643 0.691 RESID 72 (S): N 114.922 114.922 116.753 -1.831 RESID 72 (S): HA 4.243 4.243 4.164 0.079 RESID 72 (S): CA 61.292 61.292 61.484 -0.192 RESID 72 (S): CB 63.065 63.065 63.044 0.021 RESID 72 (S): H 8.205 8.205 7.666 0.539 RESID 73 (F): N 122.665 122.665 120.197 2.468 RESID 73 (F): HA 3.109 3.109 4.639 -1.530 RESID 73 (F): CB 39.535 39.535 39.063 0.472 RESID 73 (F): H 7.788 7.788 7.674 0.114 RESID 74 (R): N 119.417 119.417 120.981 -1.564 RESID 74 (R): HA 3.897 3.897 4.349 -0.452 RESID 74 (R): CA 59.201 59.201 58.458 0.743 RESID 74 (R): CB 29.981 29.981 30.455 -0.474 RESID 74 (R): H 8.580 8.580 7.630 0.950 RESID 75 (L): N 117.144 117.144 120.089 -2.945 RESID 75 (L): HA 4.096 4.096 4.393 -0.297 RESID 75 (L): CA 57.217 57.217 55.629 1.588 RESID 75 (L): CB 42.788 42.788 41.294 1.494 RESID 75 (L): H 7.903 7.903 8.037 -0.134 RESID 76 (R): N 113.888 113.888 116.987 -3.099 RESID 76 (R): HA 4.423 4.423 4.790 -0.367 RESID 76 (R): CA 54.487 54.487 54.280 0.207 RESID 76 (R): CB 31.867 31.867 30.616 1.250 RESID 76 (R): H 6.736 6.736 7.500 -0.764 RESID 77 (Q): N 120.009 120.009 120.122 -0.113 RESID 77 (Q): CA 60.256 60.256 57.210 3.046 RESID 77 (Q): CB 28.588 28.588 28.181 0.407 RESID 77 (Q): H 7.273 7.273 8.370 -1.097 RESID 78 (H): N 114.954 114.954 115.495 -0.541 RESID 78 (H): HA 4.445 4.445 4.493 -0.048 RESID 78 (H): CA 57.800 57.800 58.165 -0.365 RESID 78 (H): CB 29.402 29.402 30.315 -0.913 RESID 78 (H): H 8.389 8.389 8.167 0.222 RESID 79 (E): N 118.231 118.231 117.999 0.232 RESID 79 (E): HA 4.407 4.407 4.381 0.026 RESID 79 (E): CA 55.392 55.392 56.433 -1.041 RESID 79 (E): CB 31.296 31.296 31.602 -0.306 RESID 79 (E): H 7.717 7.717 7.838 -0.121 RESID 80 (L): N 119.751 119.751 122.612 -2.861 RESID 80 (L): HA 4.554 4.554 4.352 0.202 RESID 80 (L): H 6.859 6.859 7.830 -0.971 RESID 81 (P): HA 4.571 4.571 4.310 0.261 RESID 81 (P): CA 61.725 61.725 62.867 -1.142 RESID 81 (P): CB 32.332 32.332 32.514 -0.182 RESID 82 (A): N 122.525 122.525 126.347 -3.822 RESID 82 (A): HA 3.758 3.758 4.334 -0.576 RESID 82 (A): CB 15.908 15.908 17.398 -1.490 RESID 82 (A): H 8.425 8.425 8.550 -0.125 RESID 83 (M): N 122.963 122.963 117.604 5.359 RESID 83 (M): HA 4.387 4.387 4.935 -0.548 RESID 83 (M): CA 54.002 54.002 54.471 -0.469 RESID 83 (M): CB 35.655 35.655 36.032 -0.377 RESID 83 (M): H 7.851 7.851 8.008 -0.157 RESID 84 (D): N 121.733 121.733 122.607 -0.874 RESID 84 (D): HA 4.752 4.752 4.737 0.015 RESID 84 (D): CA 53.638 53.638 55.061 -1.423 RESID 84 (D): CB 41.990 41.990 41.659 0.331 RESID 84 (D): H 8.393 8.393 8.508 -0.115 RESID 85 (F): N 121.368 121.368 118.812 2.556 RESID 85 (F): HA 5.956 5.956 5.084 0.872 RESID 85 (F): CB 42.080 42.080 42.091 -0.011 RESID 85 (F): H 8.849 8.849 7.553 1.296 RESID 86 (V): N 120.431 120.431 115.589 4.842 RESID 86 (V): HA 4.616 4.616 4.496 0.120 RESID 86 (V): CA 60.874 60.874 60.162 0.712 RESID 86 (V): CB 34.882 34.882 34.230 0.652 RESID 86 (V): H 9.407 9.407 8.886 0.521 RESID 87 (V): N 127.860 127.860 125.258 2.602 RESID 87 (V): HA 4.617 4.617 4.604 0.013 RESID 87 (V): CA 61.420 61.420 61.372 0.048 RESID 87 (V): CB 32.122 32.122 33.062 -0.940 RESID 87 (V): H 8.843 8.843 8.617 0.226 RESID 88 (V): N 128.150 128.150 128.598 -0.448 RESID 88 (V): HA 4.655 4.655 4.650 0.005 RESID 88 (V): CA 61.265 61.265 60.732 0.533 RESID 88 (V): CB 33.439 33.439 32.832 0.607 RESID 88 (V): H 9.538 9.538 9.241 0.297 RESID 89 (A): N 128.337 128.337 132.015 -3.678 RESID 89 (A): HA 4.604 4.604 4.594 0.010 RESID 89 (A): CB 20.871 20.871 20.199 0.672 RESID 89 (A): H 8.170 8.170 8.868 -0.698 RESID 90 (K): N 123.110 123.110 123.636 -0.526 RESID 90 (K): HA 4.477 4.477 4.620 -0.143 RESID 90 (K): CA 55.110 55.110 53.351 1.759 RESID 90 (K): CB 33.455 33.455 34.087 -0.632 RESID 90 (K): H 8.231 8.231 8.604 -0.373 RESID 91 (K): N 119.291 119.291 120.070 -0.779 RESID 91 (K): HA 4.048 4.048 4.428 -0.380 RESID 91 (K): CA 59.171 59.171 57.177 1.994 RESID 91 (K): CB 32.219 32.219 31.522 0.697 RESID 91 (K): H 8.162 8.162 8.668 -0.506 RESID 92 (G): N 112.991 112.991 111.483 1.508 RESID 92 (G): CA 45.136 45.136 45.436 -0.300 RESID 92 (G): H 8.783 8.783 8.103 0.680 RESID 93 (V): N 122.937 122.937 119.967 2.970 RESID 93 (V): HA 3.730 3.730 3.858 -0.128 RESID 93 (V): CA 64.911 64.911 65.776 -0.865 RESID 93 (V): CB 29.998 29.998 31.321 -1.323 RESID 93 (V): H 8.363 8.363 7.464 0.899 RESID 94 (A): N 119.882 119.882 120.724 -0.842 RESID 94 (A): HA 4.096 4.096 4.179 -0.083 RESID 94 (A): CB 18.669 18.669 18.854 -0.185 RESID 94 (A): H 7.960 7.960 8.237 -0.277 RESID 95 (D): N 114.705 114.705 118.025 -3.320 RESID 95 (D): HA 4.492 4.492 4.735 -0.243 RESID 95 (D): CA 54.861 54.861 53.390 1.471 RESID 95 (D): CB 40.883 40.883 41.274 -0.391 RESID 95 (D): H 7.360 7.360 7.728 -0.368 RESID 96 (L): N 120.424 120.424 120.338 0.086 RESID 96 (L): HA 4.458 4.458 4.478 -0.020 RESID 96 (L): CA 54.357 54.357 54.056 0.301 RESID 96 (L): CB 42.433 42.433 43.143 -0.710 RESID 96 (L): H 7.389 7.389 7.376 0.013 RESID 97 (D): N 123.018 123.018 119.634 3.384 RESID 97 (D): HA 4.530 4.530 4.741 -0.211 RESID 97 (D): CA 52.835 52.835 53.220 -0.385 RESID 97 (D): CB 40.502 40.502 42.669 -2.167 RESID 97 (D): H 8.473 8.473 8.360 0.114 RESID 98 (N): N 117.692 117.692 120.896 -3.204 RESID 98 (N): HA 4.136 4.136 4.423 -0.287 RESID 98 (N): CA 56.865 56.865 56.006 0.859 RESID 98 (N): CB 36.940 36.940 38.703 -1.763 RESID 98 (N): H 8.651 8.651 8.859 -0.208 RESID 99 (R): N 120.819 120.819 120.416 0.403 RESID 99 (R): HA 4.053 4.053 4.079 -0.026 RESID 99 (R): CA 59.498 59.498 58.575 0.923 RESID 99 (R): CB 29.317 29.317 30.233 -0.916 RESID 99 (R): H 8.191 8.191 8.287 -0.096 RESID 100 (A): N 122.928 122.928 123.013 -0.085 RESID 100 (A): HA 4.151 4.151 4.117 0.034 RESID 100 (A): CA 55.049 55.049 54.852 0.197 RESID 100 (A): CB 18.997 18.997 18.108 0.889 RESID 100 (A): H 8.524 8.524 8.249 0.275 RESID 101 (L): N 120.795 120.795 117.955 2.840 RESID 101 (L): HA 4.098 4.098 3.991 0.107 RESID 101 (L): CA 58.235 58.235 57.514 0.721 RESID 101 (L): CB 41.509 41.509 41.512 -0.003 RESID 101 (L): H 8.961 8.961 8.019 0.942 RESID 102 (S): N 115.314 115.314 114.333 0.981 RESID 102 (S): HA 4.123 4.123 4.153 -0.030 RESID 102 (S): CB 62.761 62.761 62.664 0.097 RESID 102 (S): H 8.459 8.459 7.449 1.010 RESID 103 (E): N 122.468 122.468 120.480 1.988 RESID 103 (E): HA 4.130 4.130 4.138 -0.008 RESID 103 (E): CA 59.468 59.468 58.498 0.970 RESID 103 (E): CB 29.528 29.528 29.406 0.122 RESID 103 (E): H 8.492 8.492 7.712 0.780 RESID 104 (A): N 123.159 123.159 120.947 2.212 RESID 104 (A): HA 4.090 4.090 4.365 -0.275 RESID 104 (A): CA 55.242 55.242 53.925 1.317 RESID 104 (A): CB 17.827 17.827 18.936 -1.109 RESID 104 (A): H 8.074 8.074 7.909 0.165 RESID 105 (L): N 116.602 116.602 120.926 -4.324 RESID 105 (L): HA 3.552 3.552 3.978 -0.426 RESID 105 (L): CA 58.404 58.404 57.936 0.468 RESID 105 (L): CB 41.619 41.619 41.455 0.164 RESID 105 (L): H 8.318 8.318 7.838 0.480 RESID 106 (E): N 117.564 117.564 115.849 1.715 RESID 106 (E): HA 4.232 4.232 4.087 0.145 RESID 106 (E): CA 60.416 60.416 58.853 1.563 RESID 106 (E): CB 28.925 28.925 28.949 -0.024 RESID 106 (E): H 8.009 8.009 8.155 -0.146 RESID 107 (K): N 117.286 117.286 120.239 -2.953 RESID 107 (K): HA 3.974 3.974 4.211 -0.237 RESID 107 (K): CA 59.907 59.907 58.406 1.501 RESID 107 (K): CB 32.381 32.381 32.072 0.309 RESID 107 (K): H 7.787 7.787 7.804 -0.017 RESID 108 (L): N 120.504 120.504 116.720 3.784 RESID 108 (L): HA 3.979 3.979 4.307 -0.328 RESID 108 (L): CA 57.817 57.817 57.771 0.046 RESID 108 (L): CB 42.300 42.300 41.364 0.936 RESID 108 (L): H 7.875 7.875 7.464 0.411 RESID 109 (W): N 120.547 120.547 122.333 -1.786 RESID 109 (W): CA 59.887 59.887 62.031 -2.144 RESID 109 (W): CB 30.763 30.763 29.566 1.197 RESID 109 (W): H 9.048 9.048 7.858 1.190 RESID 110 (R): N 117.678 117.678 120.615 -2.937 RESID 110 (R): HA 4.074 4.074 3.835 0.239 RESID 110 (R): CA 60.243 60.243 59.090 1.153 RESID 110 (R): CB 29.641 29.641 30.114 -0.473 RESID 110 (R): H 8.425 8.425 8.050 0.375 RESID 111 (R): N 121.156 121.156 119.365 1.791 RESID 111 (R): HA 4.175 4.175 4.030 0.145 RESID 111 (R): CA 59.068 59.068 58.601 0.467 RESID 111 (R): CB 29.070 29.070 29.648 -0.579 RESID 111 (R): H 8.100 8.100 8.230 -0.130 RESID 112 (H): N 118.118 118.118 117.196 0.922 RESID 112 (H): HA 4.303 4.303 4.397 -0.094 RESID 112 (H): CA 61.535 61.535 57.839 3.696 RESID 112 (H): CB 31.917 31.917 30.272 1.645 RESID 112 (H): H 8.250 8.250 7.747 0.503 RESID 113 (C): N 117.579 117.579 116.757 0.822 RESID 113 (C): HA 4.264 4.264 3.896 0.368 RESID 113 (C): CA 64.136 64.136 61.517 2.619 RESID 113 (C): CB 26.785 26.785 27.692 -0.907 RESID 113 (C): H 8.181 8.181 7.685 0.496 RESID 114 (R): N 120.172 120.172 121.243 -1.071 RESID 114 (R): HA 4.147 4.147 4.100 0.047 RESID 114 (R): CA 59.050 59.050 58.089 0.961 RESID 114 (R): CB 29.818 29.818 29.890 -0.072 RESID 114 (R): H 7.870 7.870 7.676 0.194 RESID 115 (L): N 120.720 120.720 120.788 -0.068 RESID 115 (L): HA 4.117 4.117 4.496 -0.379 RESID 115 (L): CA 57.362 57.362 54.763 2.599 RESID 115 (L): CB 41.902 41.902 40.528 1.374 RESID 115 (L): H 8.690 8.690 7.553 1.137 RESID 116 (A): N 119.118 119.118 122.480 -3.362 RESID 116 (A): HA 4.367 4.367 4.383 -0.016 RESID 116 (A): CB 19.088 19.088 19.624 -0.536 RESID 116 (A): H 7.751 7.751 8.124 -0.373 RESID 117 (R): N 117.010 117.010 118.779 -1.769 RESID 117 (R): HA 4.388 4.388 4.458 -0.070 RESID 117 (R): CA 57.046 57.046 55.507 1.539 RESID 117 (R): CB 30.858 30.858 31.796 -0.938 RESID 117 (R): H 7.602 7.602 7.843 -0.241 RESID 118 (G): N 108.836 108.836 107.052 1.784 RESID 118 (G): CA 45.566 45.566 45.222 0.344 RESID 118 (G): H 8.087 8.087 8.031 0.056 N HA C CA CB H RESID 4 (L): 4.881 -0.191 ----- 1.095 -1.220 1.079 RESID 5 (A): 3.061 0.056 ----- ----- 0.923 -0.140 RESID 6 (F): -1.799 ----- ----- ----- ----- 0.654 RESID 7 (P): ----- -0.366 ----- 1.580 2.606 ----- RESID 8 (R): 4.075 -0.209 ----- 1.084 0.612 0.521 RESID 9 (E): -0.611 0.056 ----- 0.758 -1.623 1.397 RESID 10 (L): -3.135 0.410 ----- -1.243 -0.643 -0.091 RESID 11 (R): 2.073 1.123 ----- -1.762 4.450 -0.626 RESID 12 (L): -1.948 -0.157 ----- 0.131 -2.047 -0.385 RESID 13 (L): -3.495 0.188 ----- 1.381 4.265 0.286 RESID 14 (T): -8.035 0.302 ----- ----- ----- -0.185 RESID 16 (S): ----- -0.207 ----- ----- -0.908 ----- RESID 17 (Q): -5.705 -0.195 ----- -0.656 0.613 -0.992 RESID 18 (F): 0.402 ----- ----- 0.492 -0.369 -0.580 RESID 19 (T): -0.251 -0.091 ----- 0.520 0.263 1.093 RESID 20 (F): -2.874 -0.089 ----- ----- -0.026 -0.490 RESID 21 (V): -0.009 -0.732 ----- 2.106 -0.081 -0.748 RESID 22 (F): -3.607 -0.101 ----- ----- -0.692 0.496 RESID 23 (Q): -1.331 0.086 ----- 0.599 0.046 0.317 RESID 24 (Q): -2.898 -0.354 ----- 1.599 -0.588 -1.242 RESID 25 (P): ----- 0.499 ----- 1.080 0.078 ----- RESID 26 (Q): -2.158 ----- ----- -0.019 0.809 1.551 RESID 27 (R): -1.040 0.900 ----- 0.602 5.743 0.365 RESID 28 (A): -4.718 -0.253 ----- ----- -0.217 -0.497 RESID 29 (G): 1.532 ----- ----- 1.482 ----- -0.078 RESID 30 (T): -3.602 0.148 ----- ----- ----- 1.170 RESID 31 (P): ----- 0.010 ----- 0.027 -1.217 ----- RESID 32 (Q): -6.194 -0.015 ----- 0.491 -0.103 -1.131 RESID 33 (I): 0.947 ----- ----- 0.486 3.283 -0.372 RESID 34 (T): -3.709 0.011 ----- -0.328 2.146 -0.206 RESID 35 (I): -4.739 0.677 ----- 0.876 1.713 -0.034 RESID 36 (L): 3.412 0.285 ----- -0.019 2.450 0.457 RESID 37 (G): -3.811 ----- ----- 1.225 ----- 0.941 RESID 38 (R): 0.818 -0.395 ----- 1.937 0.139 0.181 RESID 39 (L): 9.301 ----- ----- ----- 1.283 0.399 RESID 40 (N): -3.066 ----- ----- -1.107 0.274 0.008 RESID 41 (S): -4.225 0.109 ----- ----- -0.397 0.517 RESID 42 (L): -2.020 0.151 ----- -1.370 1.044 0.390 RESID 43 (G): -0.917 ----- ----- 0.095 ----- -0.007 RESID 44 (H): -5.808 0.343 ----- ----- ----- -0.879 RESID 45 (P): ----- 1.307 ----- -1.181 2.126 ----- RESID 46 (R): -7.958 0.599 ----- 2.891 6.893 0.866 RESID 47 (I): -9.717 2.109 ----- -2.018 3.446 0.257 RESID 48 (G): -1.592 ----- ----- 0.162 ----- 0.644 RESID 49 (L): -2.026 0.879 ----- -0.643 3.283 1.033 RESID 50 (T): -5.124 0.070 ----- ----- ----- 0.204 RESID 51 (V): ----- -0.031 ----- 0.419 -0.076 ----- RESID 52 (A): -2.649 ----- ----- ----- -0.278 0.648 RESID 53 (K): 2.667 -0.137 ----- 0.676 -0.359 0.126 RESID 54 (K): -2.841 -0.118 ----- -0.558 -0.289 -0.204 RESID 55 (N): -2.122 0.162 ----- -1.017 0.066 -0.116 RESID 56 (V): -0.022 -0.070 ----- 0.647 1.313 -0.184 RESID 57 (R): 1.720 -0.062 ----- 2.154 0.927 -0.124 RESID 58 (R): 0.579 0.069 ----- ----- ----- 0.734 RESID 60 (H): -2.227 -0.267 ----- 0.810 -0.079 -1.091 RESID 61 (E): 1.223 0.443 ----- -1.208 1.361 -2.275 RESID 62 (R): 1.478 -0.350 ----- 2.514 -0.468 -0.017 RESID 63 (N): -2.297 -0.037 ----- -0.188 -0.162 0.515 RESID 64 (R): 1.817 0.034 ----- 1.356 1.332 0.350 RESID 65 (I): -1.034 -0.285 ----- 1.125 0.749 0.593 RESID 66 (K): 0.829 -0.303 ----- 1.183 -0.012 0.413 RESID 67 (R): 0.677 -0.067 ----- 1.058 -0.069 0.079 RESID 68 (L): -0.010 -0.144 ----- 0.263 -0.433 0.635 RESID 69 (T): 7.107 ----- ----- 2.432 ----- 0.305 RESID 70 (R): 3.327 ----- ----- 3.016 0.199 0.433 RESID 71 (E): -0.776 -0.152 ----- 1.183 -1.770 0.691 RESID 72 (S): -1.831 0.079 ----- -0.192 0.021 0.539 RESID 73 (F): 2.468 -1.530 ----- ----- 0.472 0.114 RESID 74 (R): -1.564 -0.452 ----- 0.743 -0.474 0.950 RESID 75 (L): -2.945 -0.297 ----- 1.588 1.494 -0.134 RESID 76 (R): -3.099 -0.367 ----- 0.207 1.250 -0.764 RESID 77 (Q): -0.113 ----- ----- 3.046 0.407 -1.097 RESID 78 (H): -0.541 -0.048 ----- -0.365 -0.913 0.222 RESID 79 (E): 0.232 0.026 ----- -1.041 -0.306 -0.121 RESID 80 (L): -2.861 0.202 ----- ----- ----- -0.971 RESID 81 (P): ----- 0.261 ----- -1.142 -0.182 ----- RESID 82 (A): -3.822 -0.576 ----- ----- -1.490 -0.125 RESID 83 (M): 5.359 -0.548 ----- -0.469 -0.377 -0.157 RESID 84 (D): -0.874 0.015 ----- -1.423 0.331 -0.115 RESID 85 (F): 2.556 0.872 ----- ----- -0.011 1.296 RESID 86 (V): 4.842 0.120 ----- 0.712 0.652 0.521 RESID 87 (V): 2.602 0.013 ----- 0.048 -0.940 0.226 RESID 88 (V): -0.448 0.005 ----- 0.533 0.607 0.297 RESID 89 (A): -3.678 0.010 ----- ----- 0.672 -0.698 RESID 90 (K): -0.526 -0.143 ----- 1.759 -0.632 -0.373 RESID 91 (K): -0.779 -0.380 ----- 1.994 0.697 -0.506 RESID 92 (G): 1.508 ----- ----- -0.300 ----- 0.680 RESID 93 (V): 2.970 -0.128 ----- -0.865 -1.323 0.899 RESID 94 (A): -0.842 -0.083 ----- ----- -0.185 -0.277 RESID 95 (D): -3.320 -0.243 ----- 1.471 -0.391 -0.368 RESID 96 (L): 0.086 -0.020 ----- 0.301 -0.710 0.013 RESID 97 (D): 3.384 -0.211 ----- -0.385 -2.167 0.114 RESID 98 (N): -3.204 -0.287 ----- 0.859 -1.763 -0.208 RESID 99 (R): 0.403 -0.026 ----- 0.923 -0.916 -0.096 RESID 100 (A): -0.085 0.034 ----- 0.197 0.889 0.275 RESID 101 (L): 2.840 0.107 ----- 0.721 -0.003 0.942 RESID 102 (S): 0.981 -0.030 ----- ----- 0.097 1.010 RESID 103 (E): 1.988 -0.008 ----- 0.970 0.122 0.780 RESID 104 (A): 2.212 -0.275 ----- 1.317 -1.109 0.165 RESID 105 (L): -4.324 -0.426 ----- 0.468 0.164 0.480 RESID 106 (E): 1.715 0.145 ----- 1.563 -0.024 -0.146 RESID 107 (K): -2.953 -0.237 ----- 1.501 0.309 -0.017 RESID 108 (L): 3.784 -0.328 ----- 0.046 0.936 0.411 RESID 109 (W): -1.786 ----- ----- -2.144 1.197 1.190 RESID 110 (R): -2.937 0.239 ----- 1.153 -0.473 0.375 RESID 111 (R): 1.791 0.145 ----- 0.467 -0.579 -0.130 RESID 112 (H): 0.922 -0.094 ----- 3.696 1.645 0.503 RESID 113 (C): 0.822 0.368 ----- 2.619 -0.907 0.496 RESID 114 (R): -1.071 0.047 ----- 0.961 -0.072 0.194 RESID 115 (L): -0.068 -0.379 ----- 2.599 1.374 1.137 RESID 116 (A): -3.362 -0.016 ----- ----- -0.536 -0.373 RESID 117 (R): -1.769 -0.070 ----- 1.539 -0.938 -0.241 RESID 118 (G): 1.784 ----- ----- 0.344 ----- 0.056 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 106 Average Difference: 0.696 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 108 Average Difference: -0.031 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 92 Average Difference: -0.592 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.544 ppm Count: 100 Average Difference: -0.361 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 106 Average Difference: -0.138 +/- 0.639 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 55.112 1.079 RESID 3 (K): CB 32.966 32.966 33.019 -0.053 RESID 4 (L): N 125.667 125.667 123.899 1.768 RESID 4 (L): HA 4.387 4.387 4.355 0.032 RESID 4 (L): CA 54.667 54.667 54.802 -0.135 RESID 4 (L): CB 42.618 42.618 42.791 -0.173 RESID 4 (L): H 8.498 8.498 8.629 -0.131 RESID 5 (A): N 126.419 126.419 128.117 -1.698 RESID 5 (A): HA 4.371 4.371 4.393 -0.022 RESID 5 (A): CB 19.337 19.337 18.339 0.998 RESID 5 (A): H 8.435 8.435 8.385 0.050 RESID 6 (F): N 124.718 124.718 124.524 0.194 RESID 6 (F): H 8.714 8.714 8.144 0.570 RESID 7 (P): HA 4.236 4.236 4.410 -0.174 RESID 7 (P): CA 63.736 63.736 63.481 0.255 RESID 7 (P): CB 32.402 32.402 31.943 0.459 RESID 8 (R): N 124.351 124.351 123.407 0.944 RESID 8 (R): HA 3.784 3.784 4.252 -0.468 RESID 8 (R): CA 59.972 59.972 58.119 1.853 RESID 8 (R): CB 30.256 30.256 29.819 0.437 RESID 8 (R): H 8.650 8.650 8.409 0.241 RESID 9 (E): N 117.015 117.015 119.220 -2.205 RESID 9 (E): HA 4.241 4.241 4.158 0.083 RESID 9 (E): CA 58.536 58.536 58.460 0.076 RESID 9 (E): CB 28.286 28.286 29.461 -1.175 RESID 9 (E): H 9.522 9.522 7.890 1.632 RESID 10 (L): N 116.269 116.269 119.764 -3.495 RESID 10 (L): HA 4.682 4.682 4.346 0.336 RESID 10 (L): CA 54.324 54.324 56.142 -1.818 RESID 10 (L): CB 42.305 42.305 43.707 -1.402 RESID 10 (L): H 7.285 7.285 7.561 -0.276 RESID 11 (R): N 116.982 116.982 116.304 0.678 RESID 11 (R): HA 5.045 5.045 4.536 0.509 RESID 11 (R): CA 55.671 55.671 54.450 1.221 RESID 11 (R): CB 32.827 32.827 33.175 -0.348 RESID 11 (R): H 7.618 7.618 7.931 -0.313 RESID 12 (L): N 119.127 119.127 123.491 -4.364 RESID 12 (L): HA 4.329 4.329 4.345 -0.016 RESID 12 (L): CA 54.115 54.115 54.335 -0.220 RESID 12 (L): CB 41.683 41.683 42.190 -0.507 RESID 12 (L): H 7.289 7.289 8.502 -1.213 RESID 13 (L): N 123.181 123.181 122.911 0.270 RESID 13 (L): HA 4.747 4.747 4.087 0.660 RESID 13 (L): CA 56.190 56.190 55.264 0.926 RESID 13 (L): CB 46.234 46.234 42.092 4.142 RESID 13 (L): H 8.816 8.816 8.306 0.510 RESID 14 (T): N 111.810 111.810 109.480 2.330 RESID 14 (T): HA 5.104 5.104 4.643 0.461 RESID 14 (T): H 8.321 8.321 7.695 0.626 RESID 16 (S): HA 4.282 4.282 4.735 -0.453 RESID 16 (S): CB 62.228 62.228 63.758 -1.530 RESID 17 (Q): N 122.336 122.336 127.248 -4.912 RESID 17 (Q): HA 4.078 4.078 4.205 -0.127 RESID 17 (Q): CA 58.122 58.122 58.451 -0.329 RESID 17 (Q): CB 29.103 29.103 28.277 0.826 RESID 17 (Q): H 7.967 7.967 9.083 -1.116 RESID 18 (F): N 119.658 119.658 120.135 -0.477 RESID 18 (F): CA 61.640 61.640 61.068 0.572 RESID 18 (F): CB 38.490 38.490 39.048 -0.558 RESID 18 (F): H 7.733 7.733 8.312 -0.579 RESID 19 (T): N 116.141 116.141 111.699 4.442 RESID 19 (T): HA 3.911 3.911 4.076 -0.165 RESID 19 (T): CA 67.058 67.058 63.891 3.167 RESID 19 (T): CB 68.790 68.790 68.813 -0.023 RESID 19 (T): H 8.622 8.622 7.733 0.889 RESID 20 (F): N 119.904 119.904 122.112 -2.208 RESID 20 (F): HA 4.149 4.149 4.172 -0.023 RESID 20 (F): CB 39.260 39.260 39.673 -0.413 RESID 20 (F): H 7.728 7.728 7.737 -0.009 RESID 21 (V): N 117.896 117.896 116.302 1.594 RESID 21 (V): HA 3.082 3.082 4.249 -1.167 RESID 21 (V): CA 66.336 66.336 64.121 2.215 RESID 21 (V): CB 31.589 31.589 31.077 0.512 RESID 21 (V): H 6.861 6.861 7.716 -0.855 RESID 22 (F): N 114.352 114.352 118.842 -4.490 RESID 22 (F): HA 4.011 4.011 4.366 -0.355 RESID 22 (F): CB 38.585 38.585 38.736 -0.151 RESID 22 (F): H 7.653 7.653 7.690 -0.037 RESID 23 (Q): N 116.245 116.245 117.494 -1.249 RESID 23 (Q): HA 4.033 4.033 3.982 0.051 RESID 23 (Q): CA 58.415 58.415 57.697 0.718 RESID 23 (Q): CB 28.950 28.950 29.032 -0.082 RESID 23 (Q): H 7.928 7.928 7.566 0.362 RESID 24 (Q): N 114.087 114.087 116.969 -2.882 RESID 24 (Q): HA 4.425 4.425 4.553 -0.128 RESID 24 (Q): CA 54.691 54.691 53.472 1.219 RESID 24 (Q): CB 29.457 29.457 29.700 -0.243 RESID 24 (Q): H 6.731 6.731 7.396 -0.665 RESID 25 (P): HA 5.028 5.028 4.573 0.455 RESID 25 (P): CA 63.179 63.179 62.599 0.580 RESID 25 (P): CB 32.577 32.577 31.976 0.602 RESID 26 (Q): N 120.107 120.107 124.245 -4.138 RESID 26 (Q): CA 55.279 55.279 55.137 0.142 RESID 26 (Q): CB 30.556 30.556 29.720 0.836 RESID 26 (Q): H 9.622 9.622 8.498 1.124 RESID 27 (R): N 125.712 125.712 128.131 -2.419 RESID 27 (R): HA 5.220 5.220 4.568 0.652 RESID 27 (R): CA 56.125 56.125 55.265 0.860 RESID 27 (R): CB 34.641 34.641 30.274 4.367 RESID 27 (R): H 9.068 9.068 8.866 0.202 RESID 28 (A): N 123.402 123.402 131.057 -7.655 RESID 28 (A): HA 4.514 4.514 4.746 -0.232 RESID 28 (A): CB 21.919 21.919 19.996 1.923 RESID 28 (A): H 8.102 8.102 8.437 -0.335 RESID 29 (G): N 109.532 109.532 110.750 -1.218 RESID 29 (G): CA 46.884 46.884 45.780 1.104 RESID 29 (G): H 8.572 8.572 8.043 0.529 RESID 30 (T): N 113.168 113.168 112.026 1.142 RESID 30 (T): HA 4.953 4.953 4.959 -0.006 RESID 30 (T): H 9.199 9.199 8.713 0.486 RESID 31 (P): HA 4.297 4.297 4.645 -0.348 RESID 31 (P): CA 65.511 65.511 64.500 1.011 RESID 31 (P): CB 30.983 30.983 32.139 -1.156 RESID 32 (Q): N 110.281 110.281 116.549 -6.268 RESID 32 (Q): HA 4.195 4.195 4.362 -0.167 RESID 32 (Q): CA 58.478 58.478 56.733 1.745 RESID 32 (Q): CB 28.996 28.996 30.381 -1.385 RESID 32 (Q): H 7.403 7.403 7.803 -0.400 RESID 33 (I): N 118.254 118.254 118.123 0.131 RESID 33 (I): CA 60.240 60.240 60.192 0.048 RESID 33 (I): CB 42.791 42.791 41.050 1.741 RESID 33 (I): H 7.353 7.353 8.137 -0.784 RESID 34 (T): N 122.650 122.650 126.672 -4.022 RESID 34 (T): HA 4.946 4.946 4.812 0.134 RESID 34 (T): CA 61.792 61.792 61.701 0.091 RESID 34 (T): CB 71.752 71.752 69.861 1.891 RESID 34 (T): H 8.787 8.787 9.270 -0.483 RESID 35 (I): N 123.778 123.778 128.699 -4.921 RESID 35 (I): HA 5.161 5.161 4.496 0.665 RESID 35 (I): CA 61.713 61.713 60.951 0.762 RESID 35 (I): CB 40.043 40.043 38.437 1.606 RESID 35 (I): H 9.109 9.109 9.070 0.039 RESID 36 (L): N 132.558 132.558 129.473 3.085 RESID 36 (L): HA 5.634 5.634 5.503 0.131 RESID 36 (L): CA 53.244 53.244 53.484 -0.240 RESID 36 (L): CB 44.498 44.498 42.950 1.548 RESID 36 (L): H 9.500 9.500 8.988 0.512 RESID 37 (G): N 106.940 106.940 112.934 -5.994 RESID 37 (G): CA 45.258 45.258 45.282 -0.024 RESID 37 (G): H 9.058 9.058 8.177 0.881 RESID 38 (R): N 121.378 121.378 126.590 -5.212 RESID 38 (R): HA 4.652 4.652 4.558 0.094 RESID 38 (R): CA 56.285 56.285 55.894 0.391 RESID 38 (R): CB 35.176 35.176 30.732 4.444 RESID 38 (R): H 8.384 8.384 8.605 -0.221 RESID 39 (L): N 129.596 129.596 122.920 6.676 RESID 39 (L): CB 42.472 42.472 45.809 -3.337 RESID 39 (L): H 9.030 9.030 7.761 1.269 RESID 40 (N): N 119.921 119.921 118.910 1.011 RESID 40 (N): CA 51.546 51.546 52.607 -1.061 RESID 40 (N): CB 41.088 41.088 39.411 1.677 RESID 40 (N): H 8.186 8.186 8.654 -0.468 RESID 41 (S): N 112.600 112.600 121.557 -8.957 RESID 41 (S): HA 4.484 4.484 4.752 -0.268 RESID 41 (S): CB 62.949 62.949 61.543 1.406 RESID 41 (S): H 8.646 8.646 8.768 -0.122 RESID 42 (L): N 120.612 120.612 124.067 -3.455 RESID 42 (L): HA 4.334 4.334 4.339 -0.005 RESID 42 (L): CA 54.828 54.828 55.588 -0.760 RESID 42 (L): CB 43.713 43.713 42.213 1.500 RESID 42 (L): H 8.538 8.538 8.261 0.277 RESID 43 (G): N 105.922 105.922 106.192 -0.270 RESID 43 (G): CA 45.271 45.271 44.763 0.508 RESID 43 (G): H 8.317 8.317 7.903 0.414 RESID 44 (H): N 114.144 114.144 121.872 -7.728 RESID 44 (H): HA 5.065 5.065 4.929 0.136 RESID 44 (H): H 7.145 7.145 8.089 -0.944 RESID 45 (P): HA 5.403 5.403 4.990 0.413 RESID 45 (P): CA 62.561 62.561 62.435 0.126 RESID 45 (P): CB 33.097 33.097 31.974 1.123 RESID 46 (R): N 116.294 116.294 125.984 -9.690 RESID 46 (R): HA 5.156 5.156 4.524 0.632 RESID 46 (R): CA 56.154 56.154 54.411 1.743 RESID 46 (R): CB 37.970 37.970 32.678 5.292 RESID 46 (R): H 8.919 8.919 8.651 0.268 RESID 47 (I): N 117.069 117.069 127.702 -10.633 RESID 47 (I): HA 5.684 5.684 3.156 2.528 RESID 47 (I): CA 58.820 58.820 59.896 -1.076 RESID 47 (I): CB 41.712 41.712 38.319 3.393 RESID 47 (I): H 9.106 9.106 8.753 0.353 RESID 48 (G): N 116.903 116.903 118.108 -1.205 RESID 48 (G): CA 44.529 44.529 43.961 0.568 RESID 48 (G): H 9.276 9.276 8.445 0.831 RESID 49 (L): N 123.729 123.729 126.555 -2.826 RESID 49 (L): HA 5.441 5.441 4.397 1.044 RESID 49 (L): CA 54.362 54.362 55.221 -0.859 RESID 49 (L): CB 45.545 45.545 42.350 3.195 RESID 49 (L): H 8.957 8.957 7.524 1.433 RESID 50 (T): N 120.870 120.870 125.974 -5.104 RESID 50 (T): HA 4.616 4.616 4.628 -0.012 RESID 50 (T): H 9.419 9.419 9.182 0.237 RESID 51 (V): HA 4.356 4.356 4.293 0.063 RESID 51 (V): CA 60.110 60.110 61.266 -1.156 RESID 51 (V): CB 32.291 32.291 35.017 -2.726 RESID 52 (A): N 129.415 129.415 129.038 0.377 RESID 52 (A): CB 19.312 19.312 21.459 -2.147 RESID 52 (A): H 9.046 9.046 8.367 0.679 RESID 53 (K): N 125.023 125.023 117.991 7.032 RESID 53 (K): HA 4.089 4.089 4.496 -0.407 RESID 53 (K): CA 58.735 58.735 57.518 1.217 RESID 53 (K): CB 32.096 32.096 32.801 -0.705 RESID 53 (K): H 8.811 8.811 8.435 0.376 RESID 54 (K): N 114.126 114.126 117.688 -3.562 RESID 54 (K): HA 4.041 4.041 4.150 -0.109 RESID 54 (K): CA 57.953 57.953 58.471 -0.518 RESID 54 (K): CB 31.930 31.930 32.423 -0.493 RESID 54 (K): H 8.073 8.073 8.152 -0.079 RESID 55 (N): N 115.234 115.234 115.577 -0.343 RESID 55 (N): HA 4.858 4.858 4.696 0.162 RESID 55 (N): CA 53.777 53.777 54.070 -0.293 RESID 55 (N): CB 39.529 39.529 39.018 0.511 RESID 55 (N): H 7.434 7.434 7.977 -0.543 RESID 56 (V): N 121.000 121.000 123.618 -2.618 RESID 56 (V): HA 4.173 4.173 4.289 -0.116 RESID 56 (V): CA 61.761 61.761 61.654 0.107 RESID 56 (V): CB 33.033 33.033 30.945 2.088 RESID 56 (V): H 7.764 7.764 7.498 0.266 RESID 57 (R): N 125.781 125.781 124.796 0.985 RESID 57 (R): HA 4.200 4.200 4.441 -0.241 RESID 57 (R): CA 58.646 58.646 56.618 2.028 RESID 57 (R): CB 31.004 31.004 30.448 0.555 RESID 57 (R): H 8.441 8.441 7.728 0.713 RESID 58 (R): N 118.159 118.159 119.609 -1.450 RESID 58 (R): HA 4.594 4.594 4.501 0.093 RESID 58 (R): H 8.250 8.250 7.762 0.488 RESID 60 (H): N 116.957 116.957 117.336 -0.379 RESID 60 (H): HA 4.435 4.435 4.411 0.024 RESID 60 (H): CA 59.605 59.605 58.547 1.058 RESID 60 (H): CB 29.947 29.947 29.742 0.205 RESID 60 (H): H 7.600 7.600 8.391 -0.791 RESID 61 (E): N 119.542 119.542 118.057 1.485 RESID 61 (E): HA 4.429 4.429 4.421 0.008 RESID 61 (E): CA 57.628 57.628 55.553 2.075 RESID 61 (E): CB 29.805 29.805 28.832 0.973 RESID 61 (E): H 6.702 6.702 7.654 -0.952 RESID 62 (R): N 120.227 120.227 119.505 0.722 RESID 62 (R): HA 3.733 3.733 4.009 -0.276 RESID 62 (R): CA 61.531 61.531 58.500 3.031 RESID 62 (R): CB 29.612 29.612 29.852 -0.240 RESID 62 (R): H 7.951 7.951 7.505 0.446 RESID 63 (N): N 116.757 116.757 117.348 -0.591 RESID 63 (N): HA 4.434 4.434 4.483 -0.049 RESID 63 (N): CA 56.208 56.208 55.397 0.812 RESID 63 (N): CB 37.825 37.825 38.061 -0.236 RESID 63 (N): H 8.365 8.365 7.830 0.535 RESID 64 (R): N 123.093 123.093 119.807 3.286 RESID 64 (R): HA 4.056 4.056 4.056 -0.000 RESID 64 (R): CA 60.138 60.138 58.761 1.377 RESID 64 (R): CB 30.832 30.832 29.519 1.313 RESID 64 (R): H 7.770 7.770 8.002 -0.232 RESID 65 (I): N 117.911 117.911 119.132 -1.221 RESID 65 (I): HA 3.525 3.525 3.785 -0.261 RESID 65 (I): CA 64.715 64.715 63.002 1.713 RESID 65 (I): CB 37.645 37.645 36.383 1.262 RESID 65 (I): H 8.121 8.121 7.459 0.662 RESID 66 (K): N 122.635 122.635 120.653 1.982 RESID 66 (K): HA 3.771 3.771 4.003 -0.232 RESID 66 (K): CA 60.935 60.935 59.952 0.983 RESID 66 (K): CB 32.424 32.424 32.166 0.258 RESID 66 (K): H 8.337 8.337 7.424 0.913 RESID 67 (R): N 119.137 119.137 118.935 0.202 RESID 67 (R): HA 4.008 4.008 4.077 -0.069 RESID 67 (R): CA 59.989 59.989 59.246 0.743 RESID 67 (R): CB 30.035 30.035 30.073 -0.038 RESID 67 (R): H 8.257 8.257 7.591 0.666 RESID 68 (L): N 119.084 119.084 121.539 -2.455 RESID 68 (L): HA 4.108 4.108 4.191 -0.083 RESID 68 (L): CA 58.022 58.022 58.373 -0.351 RESID 68 (L): CB 41.602 41.602 41.593 0.009 RESID 68 (L): H 8.427 8.427 8.374 0.053 RESID 69 (T): N 118.019 118.019 108.236 9.783 RESID 69 (T): CA 67.701 67.701 63.283 4.418 RESID 69 (T): H 8.433 8.433 8.020 0.413 RESID 70 (R): N 122.713 122.713 123.136 -0.423 RESID 70 (R): CA 61.410 61.410 58.642 2.768 RESID 70 (R): CB 30.050 30.050 30.368 -0.318 RESID 70 (R): H 8.346 8.346 7.281 1.065 RESID 71 (E): N 118.890 118.890 118.261 0.629 RESID 71 (E): HA 4.266 4.266 4.126 0.140 RESID 71 (E): CA 59.481 59.481 58.765 0.716 RESID 71 (E): CB 29.316 29.316 29.149 0.167 RESID 71 (E): H 8.334 8.334 8.095 0.239 RESID 72 (S): N 114.922 114.922 114.052 0.870 RESID 72 (S): HA 4.243 4.243 4.277 -0.034 RESID 72 (S): CA 61.292 61.292 60.847 0.445 RESID 72 (S): CB 63.065 63.065 63.434 -0.368 RESID 72 (S): H 8.205 8.205 8.000 0.205 RESID 73 (F): N 122.665 122.665 122.153 0.512 RESID 73 (F): HA 3.109 3.109 4.446 -1.337 RESID 73 (F): CB 39.535 39.535 39.147 0.388 RESID 73 (F): H 7.788 7.788 7.691 0.097 RESID 74 (R): N 119.417 119.417 117.134 2.283 RESID 74 (R): HA 3.897 3.897 4.415 -0.518 RESID 74 (R): CA 59.201 59.201 57.263 1.938 RESID 74 (R): CB 29.981 29.981 29.504 0.477 RESID 74 (R): H 8.580 8.580 8.069 0.511 RESID 75 (L): N 117.144 117.144 119.304 -2.160 RESID 75 (L): HA 4.096 4.096 4.498 -0.402 RESID 75 (L): CA 57.217 57.217 55.612 1.605 RESID 75 (L): CB 42.788 42.788 43.115 -0.327 RESID 75 (L): H 7.903 7.903 7.426 0.477 RESID 76 (R): N 113.888 113.888 120.149 -6.261 RESID 76 (R): HA 4.423 4.423 4.401 0.022 RESID 76 (R): CA 54.487 54.487 54.132 0.355 RESID 76 (R): CB 31.867 31.867 28.430 3.437 RESID 76 (R): H 6.736 6.736 8.411 -1.675 RESID 77 (Q): N 120.009 120.009 120.479 -0.470 RESID 77 (Q): CA 60.256 60.256 58.402 1.854 RESID 77 (Q): CB 28.588 28.588 28.079 0.509 RESID 77 (Q): H 7.273 7.273 7.812 -0.539 RESID 78 (H): N 114.954 114.954 116.771 -1.817 RESID 78 (H): HA 4.445 4.445 4.607 -0.162 RESID 78 (H): CA 57.800 57.800 57.427 0.373 RESID 78 (H): CB 29.402 29.402 29.404 -0.002 RESID 78 (H): H 8.389 8.389 8.412 -0.023 RESID 79 (E): N 118.231 118.231 117.316 0.915 RESID 79 (E): HA 4.407 4.407 4.658 -0.251 RESID 79 (E): CA 55.392 55.392 56.027 -0.635 RESID 79 (E): CB 31.296 31.296 31.106 0.190 RESID 79 (E): H 7.717 7.717 7.944 -0.227 RESID 80 (L): N 119.751 119.751 121.009 -1.258 RESID 80 (L): HA 4.554 4.554 5.028 -0.474 RESID 80 (L): H 6.859 6.859 7.397 -0.538 RESID 81 (P): HA 4.571 4.571 4.434 0.137 RESID 81 (P): CA 61.725 61.725 62.698 -0.973 RESID 81 (P): CB 32.332 32.332 31.751 0.581 RESID 82 (A): N 122.525 122.525 129.190 -6.665 RESID 82 (A): HA 3.758 3.758 4.509 -0.751 RESID 82 (A): CB 15.908 15.908 18.531 -2.623 RESID 82 (A): H 8.425 8.425 8.490 -0.065 RESID 83 (M): N 122.963 122.963 118.719 4.244 RESID 83 (M): HA 4.387 4.387 5.133 -0.746 RESID 83 (M): CA 54.002 54.002 54.641 -0.638 RESID 83 (M): CB 35.655 35.655 36.437 -0.782 RESID 83 (M): H 7.851 7.851 8.014 -0.163 RESID 84 (D): N 121.733 121.733 121.751 -0.018 RESID 84 (D): HA 4.752 4.752 5.136 -0.384 RESID 84 (D): CA 53.638 53.638 55.604 -1.966 RESID 84 (D): CB 41.990 41.990 40.786 1.204 RESID 84 (D): H 8.393 8.393 8.689 -0.296 RESID 85 (F): N 121.368 121.368 120.169 1.199 RESID 85 (F): HA 5.956 5.956 4.984 0.972 RESID 85 (F): CB 42.080 42.080 41.702 0.378 RESID 85 (F): H 8.849 8.849 8.277 0.572 RESID 86 (V): N 120.431 120.431 120.216 0.215 RESID 86 (V): HA 4.616 4.616 4.640 -0.024 RESID 86 (V): CA 60.874 60.874 59.682 1.192 RESID 86 (V): CB 34.882 34.882 35.372 -0.490 RESID 86 (V): H 9.407 9.407 8.493 0.914 RESID 87 (V): N 127.860 127.860 129.866 -2.006 RESID 87 (V): HA 4.617 4.617 4.405 0.212 RESID 87 (V): CA 61.420 61.420 61.714 -0.294 RESID 87 (V): CB 32.122 32.122 32.675 -0.553 RESID 87 (V): H 8.843 8.843 9.003 -0.160 RESID 88 (V): N 128.150 128.150 128.813 -0.663 RESID 88 (V): HA 4.655 4.655 4.330 0.325 RESID 88 (V): CA 61.265 61.265 60.671 0.594 RESID 88 (V): CB 33.439 33.439 31.631 1.808 RESID 88 (V): H 9.538 9.538 9.196 0.342 RESID 89 (A): N 128.337 128.337 132.783 -4.446 RESID 89 (A): HA 4.604 4.604 4.466 0.138 RESID 89 (A): CB 20.871 20.871 19.721 1.150 RESID 89 (A): H 8.170 8.170 8.292 -0.122 RESID 90 (K): N 123.110 123.110 124.300 -1.190 RESID 90 (K): HA 4.477 4.477 4.522 -0.045 RESID 90 (K): CA 55.110 55.110 54.193 0.917 RESID 90 (K): CB 33.455 33.455 33.612 -0.157 RESID 90 (K): H 8.231 8.231 8.336 -0.105 RESID 91 (K): N 119.291 119.291 121.030 -1.739 RESID 91 (K): HA 4.048 4.048 4.309 -0.261 RESID 91 (K): CA 59.171 59.171 56.287 2.884 RESID 91 (K): CB 32.219 32.219 32.067 0.152 RESID 91 (K): H 8.162 8.162 8.646 -0.484 RESID 92 (G): N 112.991 112.991 112.811 0.180 RESID 92 (G): CA 45.136 45.136 45.924 -0.788 RESID 92 (G): H 8.783 8.783 8.318 0.465 RESID 93 (V): N 122.937 122.937 121.662 1.275 RESID 93 (V): HA 3.730 3.730 4.118 -0.388 RESID 93 (V): CA 64.911 64.911 62.376 2.535 RESID 93 (V): CB 29.998 29.998 31.252 -1.254 RESID 93 (V): H 8.363 8.363 8.292 0.071 RESID 94 (A): N 119.882 119.882 120.735 -0.853 RESID 94 (A): HA 4.096 4.096 4.303 -0.207 RESID 94 (A): CB 18.669 18.669 19.375 -0.706 RESID 94 (A): H 7.960 7.960 7.875 0.085 RESID 95 (D): N 114.705 114.705 119.072 -4.367 RESID 95 (D): HA 4.492 4.492 4.803 -0.311 RESID 95 (D): CA 54.861 54.861 54.503 0.358 RESID 95 (D): CB 40.883 40.883 41.553 -0.670 RESID 95 (D): H 7.360 7.360 7.753 -0.393 RESID 96 (L): N 120.424 120.424 123.547 -3.123 RESID 96 (L): HA 4.458 4.458 4.597 -0.139 RESID 96 (L): CA 54.357 54.357 53.590 0.767 RESID 96 (L): CB 42.433 42.433 45.766 -3.333 RESID 96 (L): H 7.389 7.389 8.162 -0.773 RESID 97 (D): N 123.018 123.018 120.694 2.324 RESID 97 (D): HA 4.530 4.530 4.703 -0.173 RESID 97 (D): CA 52.835 52.835 54.221 -1.386 RESID 97 (D): CB 40.502 40.502 42.355 -1.853 RESID 97 (D): H 8.473 8.473 8.364 0.109 RESID 98 (N): N 117.692 117.692 119.957 -2.265 RESID 98 (N): HA 4.136 4.136 4.462 -0.326 RESID 98 (N): CA 56.865 56.865 56.170 0.695 RESID 98 (N): CB 36.940 36.940 38.780 -1.840 RESID 98 (N): H 8.651 8.651 8.703 -0.052 RESID 99 (R): N 120.819 120.819 119.469 1.350 RESID 99 (R): HA 4.053 4.053 4.242 -0.189 RESID 99 (R): CA 59.498 59.498 58.643 0.855 RESID 99 (R): CB 29.317 29.317 30.072 -0.755 RESID 99 (R): H 8.191 8.191 8.479 -0.288 RESID 100 (A): N 122.928 122.928 121.941 0.987 RESID 100 (A): HA 4.151 4.151 4.177 -0.026 RESID 100 (A): CA 55.049 55.049 54.890 0.159 RESID 100 (A): CB 18.997 18.997 18.165 0.832 RESID 100 (A): H 8.524 8.524 8.172 0.352 RESID 101 (L): N 120.795 120.795 114.223 6.572 RESID 101 (L): HA 4.098 4.098 4.257 -0.159 RESID 101 (L): CA 58.235 58.235 57.269 0.966 RESID 101 (L): CB 41.509 41.509 41.164 0.345 RESID 101 (L): H 8.961 8.961 8.317 0.644 RESID 102 (S): N 115.314 115.314 115.685 -0.371 RESID 102 (S): HA 4.123 4.123 4.236 -0.113 RESID 102 (S): CB 62.761 62.761 63.133 -0.372 RESID 102 (S): H 8.459 8.459 7.646 0.813 RESID 103 (E): N 122.468 122.468 120.858 1.610 RESID 103 (E): HA 4.130 4.130 4.195 -0.065 RESID 103 (E): CA 59.468 59.468 58.577 0.891 RESID 103 (E): CB 29.528 29.528 29.363 0.165 RESID 103 (E): H 8.492 8.492 8.431 0.061 RESID 104 (A): N 123.159 123.159 122.168 0.991 RESID 104 (A): HA 4.090 4.090 4.090 0.000 RESID 104 (A): CA 55.242 55.242 55.017 0.225 RESID 104 (A): CB 17.827 17.827 18.466 -0.639 RESID 104 (A): H 8.074 8.074 8.021 0.053 RESID 105 (L): N 116.602 116.602 118.878 -2.276 RESID 105 (L): HA 3.552 3.552 4.122 -0.570 RESID 105 (L): CA 58.404 58.404 57.804 0.600 RESID 105 (L): CB 41.619 41.619 41.890 -0.271 RESID 105 (L): H 8.318 8.318 7.487 0.831 RESID 106 (E): N 117.564 117.564 118.773 -1.209 RESID 106 (E): HA 4.232 4.232 4.293 -0.061 RESID 106 (E): CA 60.416 60.416 59.339 1.077 RESID 106 (E): CB 28.925 28.925 28.777 0.148 RESID 106 (E): H 8.009 8.009 7.797 0.212 RESID 107 (K): N 117.286 117.286 119.967 -2.681 RESID 107 (K): HA 3.974 3.974 4.152 -0.178 RESID 107 (K): CA 59.907 59.907 58.382 1.525 RESID 107 (K): CB 32.381 32.381 31.658 0.723 RESID 107 (K): H 7.787 7.787 7.814 -0.027 RESID 108 (L): N 120.504 120.504 120.110 0.394 RESID 108 (L): HA 3.979 3.979 4.089 -0.110 RESID 108 (L): CA 57.817 57.817 57.863 -0.046 RESID 108 (L): CB 42.300 42.300 41.720 0.580 RESID 108 (L): H 7.875 7.875 7.392 0.483 RESID 109 (W): N 120.547 120.547 120.898 -0.351 RESID 109 (W): CA 59.887 59.887 61.680 -1.793 RESID 109 (W): CB 30.763 30.763 29.110 1.653 RESID 109 (W): H 9.048 9.048 8.637 0.411 RESID 110 (R): N 117.678 117.678 118.660 -0.982 RESID 110 (R): HA 4.074 4.074 3.181 0.893 RESID 110 (R): CA 60.243 60.243 59.194 1.049 RESID 110 (R): CB 29.641 29.641 29.965 -0.324 RESID 110 (R): H 8.425 8.425 8.255 0.170 RESID 111 (R): N 121.156 121.156 118.413 2.743 RESID 111 (R): HA 4.175 4.175 4.130 0.045 RESID 111 (R): CA 59.068 59.068 58.003 1.065 RESID 111 (R): CB 29.070 29.070 29.740 -0.670 RESID 111 (R): H 8.100 8.100 7.545 0.555 RESID 112 (H): N 118.118 118.118 120.223 -2.105 RESID 112 (H): HA 4.303 4.303 4.306 -0.003 RESID 112 (H): CA 61.535 61.535 59.828 1.707 RESID 112 (H): CB 31.917 31.917 30.374 1.543 RESID 112 (H): H 8.250 8.250 8.407 -0.157 RESID 113 (C): N 117.579 117.579 117.860 -0.281 RESID 113 (C): HA 4.264 4.264 3.985 0.279 RESID 113 (C): CA 64.136 64.136 62.684 1.452 RESID 113 (C): CB 26.785 26.785 27.240 -0.455 RESID 113 (C): H 8.181 8.181 8.701 -0.520 RESID 114 (R): N 120.172 120.172 118.891 1.281 RESID 114 (R): HA 4.147 4.147 3.965 0.182 RESID 114 (R): CA 59.050 59.050 58.546 0.504 RESID 114 (R): CB 29.818 29.818 29.377 0.441 RESID 114 (R): H 7.870 7.870 7.267 0.603 RESID 115 (L): N 120.720 120.720 119.752 0.968 RESID 115 (L): HA 4.117 4.117 4.120 -0.003 RESID 115 (L): CA 57.362 57.362 56.901 0.461 RESID 115 (L): CB 41.902 41.902 41.747 0.155 RESID 115 (L): H 8.690 8.690 7.762 0.928 RESID 116 (A): N 119.118 119.118 119.795 -0.677 RESID 116 (A): HA 4.367 4.367 3.977 0.390 RESID 116 (A): CB 19.088 19.088 18.598 0.490 RESID 116 (A): H 7.751 7.751 7.839 -0.088 RESID 117 (R): N 117.010 117.010 116.674 0.336 RESID 117 (R): HA 4.388 4.388 4.340 0.048 RESID 117 (R): CA 57.046 57.046 57.132 -0.086 RESID 117 (R): CB 30.858 30.858 31.362 -0.504 RESID 117 (R): H 7.602 7.602 7.851 -0.249 RESID 118 (G): N 108.836 108.836 105.191 3.645 RESID 118 (G): CA 45.566 45.566 45.912 -0.346 RESID 118 (G): H 8.087 8.087 8.291 -0.204 N HA C CA CB H RESID 4 (L): 1.768 0.032 ----- -0.135 -0.173 -0.131 RESID 5 (A): -1.698 -0.022 ----- ----- 0.998 0.050 RESID 6 (F): 0.194 ----- ----- ----- ----- 0.570 RESID 7 (P): ----- -0.174 ----- 0.255 0.459 ----- RESID 8 (R): 0.944 -0.468 ----- 1.853 0.437 0.241 RESID 9 (E): -2.205 0.083 ----- 0.076 -1.175 1.632 RESID 10 (L): -3.495 0.336 ----- -1.818 -1.402 -0.276 RESID 11 (R): 0.678 0.509 ----- 1.221 -0.348 -0.313 RESID 12 (L): -4.364 -0.016 ----- -0.220 -0.507 -1.213 RESID 13 (L): 0.270 0.660 ----- 0.926 4.142 0.510 RESID 14 (T): 2.330 0.461 ----- ----- ----- 0.626 RESID 16 (S): ----- -0.453 ----- ----- -1.530 ----- RESID 17 (Q): -4.912 -0.127 ----- -0.329 0.826 -1.116 RESID 18 (F): -0.477 ----- ----- 0.572 -0.558 -0.579 RESID 19 (T): 4.442 -0.165 ----- 3.167 -0.023 0.889 RESID 20 (F): -2.208 -0.023 ----- ----- -0.413 -0.009 RESID 21 (V): 1.594 -1.167 ----- 2.215 0.512 -0.855 RESID 22 (F): -4.490 -0.355 ----- ----- -0.151 -0.037 RESID 23 (Q): -1.249 0.051 ----- 0.718 -0.082 0.362 RESID 24 (Q): -2.882 -0.128 ----- 1.219 -0.243 -0.665 RESID 25 (P): ----- 0.455 ----- 0.580 0.602 ----- RESID 26 (Q): -4.138 ----- ----- 0.142 0.836 1.124 RESID 27 (R): -2.419 0.652 ----- 0.860 4.367 0.202 RESID 28 (A): -7.655 -0.232 ----- ----- 1.923 -0.335 RESID 29 (G): -1.218 ----- ----- 1.104 ----- 0.529 RESID 30 (T): 1.142 -0.006 ----- ----- ----- 0.486 RESID 31 (P): ----- -0.348 ----- 1.011 -1.156 ----- RESID 32 (Q): -6.268 -0.167 ----- 1.745 -1.385 -0.400 RESID 33 (I): 0.131 ----- ----- 0.048 1.741 -0.784 RESID 34 (T): -4.022 0.134 ----- 0.091 1.891 -0.483 RESID 35 (I): -4.921 0.665 ----- 0.762 1.606 0.039 RESID 36 (L): 3.085 0.131 ----- -0.240 1.548 0.512 RESID 37 (G): -5.994 ----- ----- -0.024 ----- 0.881 RESID 38 (R): -5.212 0.094 ----- 0.391 4.444 -0.221 RESID 39 (L): 6.676 ----- ----- ----- -3.337 1.269 RESID 40 (N): 1.011 ----- ----- -1.061 1.677 -0.468 RESID 41 (S): -8.957 -0.268 ----- ----- 1.406 -0.122 RESID 42 (L): -3.455 -0.005 ----- -0.760 1.500 0.277 RESID 43 (G): -0.270 ----- ----- 0.508 ----- 0.414 RESID 44 (H): -7.728 0.136 ----- ----- ----- -0.944 RESID 45 (P): ----- 0.413 ----- 0.126 1.123 ----- RESID 46 (R): -9.690 0.632 ----- 1.743 5.292 0.268 RESID 47 (I): -10.633 2.528 ----- -1.076 3.393 0.353 RESID 48 (G): -1.205 ----- ----- 0.568 ----- 0.831 RESID 49 (L): -2.826 1.044 ----- -0.859 3.195 1.433 RESID 50 (T): -5.104 -0.012 ----- ----- ----- 0.237 RESID 51 (V): ----- 0.063 ----- -1.156 -2.726 ----- RESID 52 (A): 0.377 ----- ----- ----- -2.147 0.679 RESID 53 (K): 7.032 -0.407 ----- 1.217 -0.705 0.376 RESID 54 (K): -3.562 -0.109 ----- -0.518 -0.493 -0.079 RESID 55 (N): -0.343 0.162 ----- -0.293 0.511 -0.543 RESID 56 (V): -2.618 -0.116 ----- 0.107 2.088 0.266 RESID 57 (R): 0.985 -0.241 ----- 2.028 0.555 0.713 RESID 58 (R): -1.450 0.093 ----- ----- ----- 0.488 RESID 60 (H): -0.379 0.024 ----- 1.058 0.205 -0.791 RESID 61 (E): 1.485 0.008 ----- 2.075 0.973 -0.952 RESID 62 (R): 0.722 -0.276 ----- 3.031 -0.240 0.446 RESID 63 (N): -0.591 -0.049 ----- 0.812 -0.236 0.535 RESID 64 (R): 3.286 -0.000 ----- 1.377 1.313 -0.232 RESID 65 (I): -1.221 -0.261 ----- 1.713 1.262 0.662 RESID 66 (K): 1.982 -0.232 ----- 0.983 0.258 0.913 RESID 67 (R): 0.202 -0.069 ----- 0.743 -0.038 0.666 RESID 68 (L): -2.455 -0.083 ----- -0.351 0.009 0.053 RESID 69 (T): 9.783 ----- ----- 4.418 ----- 0.413 RESID 70 (R): -0.423 ----- ----- 2.768 -0.318 1.065 RESID 71 (E): 0.629 0.140 ----- 0.716 0.167 0.239 RESID 72 (S): 0.870 -0.034 ----- 0.445 -0.368 0.205 RESID 73 (F): 0.512 -1.337 ----- ----- 0.388 0.097 RESID 74 (R): 2.283 -0.518 ----- 1.938 0.477 0.511 RESID 75 (L): -2.160 -0.402 ----- 1.605 -0.327 0.477 RESID 76 (R): -6.261 0.022 ----- 0.355 3.437 -1.675 RESID 77 (Q): -0.470 ----- ----- 1.854 0.509 -0.539 RESID 78 (H): -1.817 -0.162 ----- 0.373 -0.002 -0.023 RESID 79 (E): 0.915 -0.251 ----- -0.635 0.190 -0.227 RESID 80 (L): -1.258 -0.474 ----- ----- ----- -0.538 RESID 81 (P): ----- 0.137 ----- -0.973 0.581 ----- RESID 82 (A): -6.665 -0.751 ----- ----- -2.623 -0.065 RESID 83 (M): 4.244 -0.746 ----- -0.638 -0.782 -0.163 RESID 84 (D): -0.018 -0.384 ----- -1.966 1.204 -0.296 RESID 85 (F): 1.199 0.972 ----- ----- 0.378 0.572 RESID 86 (V): 0.215 -0.024 ----- 1.192 -0.490 0.914 RESID 87 (V): -2.006 0.212 ----- -0.294 -0.553 -0.160 RESID 88 (V): -0.663 0.325 ----- 0.594 1.808 0.342 RESID 89 (A): -4.446 0.138 ----- ----- 1.150 -0.122 RESID 90 (K): -1.190 -0.045 ----- 0.917 -0.157 -0.105 RESID 91 (K): -1.739 -0.261 ----- 2.884 0.152 -0.484 RESID 92 (G): 0.180 ----- ----- -0.788 ----- 0.465 RESID 93 (V): 1.275 -0.388 ----- 2.535 -1.254 0.071 RESID 94 (A): -0.853 -0.207 ----- ----- -0.706 0.085 RESID 95 (D): -4.367 -0.311 ----- 0.358 -0.670 -0.393 RESID 96 (L): -3.123 -0.139 ----- 0.767 -3.333 -0.773 RESID 97 (D): 2.324 -0.173 ----- -1.386 -1.853 0.109 RESID 98 (N): -2.265 -0.326 ----- 0.695 -1.840 -0.052 RESID 99 (R): 1.350 -0.189 ----- 0.855 -0.755 -0.288 RESID 100 (A): 0.987 -0.026 ----- 0.159 0.832 0.352 RESID 101 (L): 6.572 -0.159 ----- 0.966 0.345 0.644 RESID 102 (S): -0.371 -0.113 ----- ----- -0.372 0.813 RESID 103 (E): 1.610 -0.065 ----- 0.891 0.165 0.061 RESID 104 (A): 0.991 0.000 ----- 0.225 -0.639 0.053 RESID 105 (L): -2.276 -0.570 ----- 0.600 -0.271 0.831 RESID 106 (E): -1.209 -0.061 ----- 1.077 0.148 0.212 RESID 107 (K): -2.681 -0.178 ----- 1.525 0.723 -0.027 RESID 108 (L): 0.394 -0.110 ----- -0.046 0.580 0.483 RESID 109 (W): -0.351 ----- ----- -1.793 1.653 0.411 RESID 110 (R): -0.982 0.893 ----- 1.049 -0.324 0.170 RESID 111 (R): 2.743 0.045 ----- 1.065 -0.670 0.555 RESID 112 (H): -2.105 -0.003 ----- 1.707 1.543 -0.157 RESID 113 (C): -0.281 0.279 ----- 1.452 -0.455 -0.520 RESID 114 (R): 1.281 0.182 ----- 0.504 0.441 0.603 RESID 115 (L): 0.968 -0.003 ----- 0.461 0.155 0.928 RESID 116 (A): -0.677 0.390 ----- ----- 0.490 -0.088 RESID 117 (R): 0.336 0.048 ----- -0.086 -0.504 -0.249 RESID 118 (G): 3.645 ----- ----- -0.346 ----- -0.204 DATA CS_STAT_INFO N RMS: 3.482 ppm Count: 106 Average Difference: 0.918 +/- 3.374 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 108 Average Difference: -0.008 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 92 Average Difference: -0.623 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 100 Average Difference: -0.302 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 106 Average Difference: -0.118 +/- 0.581 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 56.532 -0.341 RESID 3 (K): CB 32.966 32.966 33.889 -0.923 RESID 4 (L): N 125.667 125.667 121.526 4.141 RESID 4 (L): HA 4.387 4.387 4.631 -0.244 RESID 4 (L): CA 54.667 54.667 53.976 0.691 RESID 4 (L): CB 42.618 42.618 41.788 0.829 RESID 4 (L): H 8.498 8.498 8.229 0.269 RESID 5 (A): N 126.419 126.419 129.321 -2.902 RESID 5 (A): HA 4.371 4.371 4.343 0.028 RESID 5 (A): CB 19.337 19.337 17.912 1.425 RESID 5 (A): H 8.435 8.435 8.602 -0.167 RESID 6 (F): N 124.718 124.718 122.406 2.312 RESID 6 (F): H 8.714 8.714 7.350 1.364 RESID 7 (P): HA 4.236 4.236 4.492 -0.256 RESID 7 (P): CA 63.736 63.736 63.266 0.470 RESID 7 (P): CB 32.402 32.402 31.788 0.614 RESID 8 (R): N 124.351 124.351 125.842 -1.491 RESID 8 (R): HA 3.784 3.784 4.397 -0.613 RESID 8 (R): CA 59.972 59.972 58.127 1.845 RESID 8 (R): CB 30.256 30.256 30.059 0.197 RESID 8 (R): H 8.650 8.650 8.438 0.212 RESID 9 (E): N 117.015 117.015 119.318 -2.303 RESID 9 (E): HA 4.241 4.241 4.212 0.029 RESID 9 (E): CA 58.536 58.536 58.180 0.356 RESID 9 (E): CB 28.286 28.286 29.089 -0.803 RESID 9 (E): H 9.522 9.522 8.711 0.811 RESID 10 (L): N 116.269 116.269 118.368 -2.099 RESID 10 (L): HA 4.682 4.682 4.438 0.244 RESID 10 (L): CA 54.324 54.324 55.376 -1.052 RESID 10 (L): CB 42.305 42.305 43.540 -1.235 RESID 10 (L): H 7.285 7.285 7.398 -0.113 RESID 11 (R): N 116.982 116.982 118.155 -1.173 RESID 11 (R): HA 5.045 5.045 4.697 0.348 RESID 11 (R): CA 55.671 55.671 54.938 0.733 RESID 11 (R): CB 32.827 32.827 33.184 -0.357 RESID 11 (R): H 7.618 7.618 8.174 -0.556 RESID 12 (L): N 119.127 119.127 123.184 -4.057 RESID 12 (L): HA 4.329 4.329 4.539 -0.210 RESID 12 (L): CA 54.115 54.115 54.454 -0.339 RESID 12 (L): CB 41.683 41.683 43.024 -1.341 RESID 12 (L): H 7.289 7.289 8.651 -1.362 RESID 13 (L): N 123.181 123.181 122.404 0.777 RESID 13 (L): HA 4.747 4.747 4.801 -0.054 RESID 13 (L): CA 56.190 56.190 55.544 0.646 RESID 13 (L): CB 46.234 46.234 41.708 4.527 RESID 13 (L): H 8.816 8.816 8.595 0.221 RESID 14 (T): N 111.810 111.810 117.992 -6.182 RESID 14 (T): HA 5.104 5.104 4.903 0.201 RESID 14 (T): H 8.321 8.321 8.317 0.004 RESID 16 (S): HA 4.282 4.282 4.397 -0.115 RESID 16 (S): CB 62.228 62.228 63.769 -1.541 RESID 17 (Q): N 122.336 122.336 124.544 -2.208 RESID 17 (Q): HA 4.078 4.078 3.992 0.086 RESID 17 (Q): CA 58.122 58.122 58.976 -0.854 RESID 17 (Q): CB 29.103 29.103 28.405 0.698 RESID 17 (Q): H 7.967 7.967 8.910 -0.943 RESID 18 (F): N 119.658 119.658 114.968 4.690 RESID 18 (F): CA 61.640 61.640 59.342 2.299 RESID 18 (F): CB 38.490 38.490 38.440 0.050 RESID 18 (F): H 7.733 7.733 8.124 -0.391 RESID 19 (T): N 116.141 116.141 114.656 1.485 RESID 19 (T): HA 3.911 3.911 4.419 -0.508 RESID 19 (T): CA 67.058 67.058 63.063 3.995 RESID 19 (T): CB 68.790 68.790 70.570 -1.780 RESID 19 (T): H 8.622 8.622 7.954 0.668 RESID 20 (F): N 119.904 119.904 125.399 -5.495 RESID 20 (F): HA 4.149 4.149 4.252 -0.103 RESID 20 (F): CB 39.260 39.260 39.386 -0.127 RESID 20 (F): H 7.728 7.728 9.006 -1.278 RESID 21 (V): N 117.896 117.896 116.096 1.800 RESID 21 (V): HA 3.082 3.082 3.836 -0.754 RESID 21 (V): CA 66.336 66.336 61.288 5.048 RESID 21 (V): CB 31.589 31.589 31.618 -0.029 RESID 21 (V): H 6.861 6.861 7.700 -0.839 RESID 22 (F): N 114.352 114.352 119.143 -4.791 RESID 22 (F): HA 4.011 4.011 4.504 -0.493 RESID 22 (F): CB 38.585 38.585 38.969 -0.384 RESID 22 (F): H 7.653 7.653 7.491 0.162 RESID 23 (Q): N 116.245 116.245 118.828 -2.583 RESID 23 (Q): HA 4.033 4.033 4.013 0.020 RESID 23 (Q): CA 58.415 58.415 57.401 1.014 RESID 23 (Q): CB 28.950 28.950 28.474 0.476 RESID 23 (Q): H 7.928 7.928 8.226 -0.298 RESID 24 (Q): N 114.087 114.087 117.258 -3.171 RESID 24 (Q): HA 4.425 4.425 4.702 -0.277 RESID 24 (Q): CA 54.691 54.691 53.163 1.528 RESID 24 (Q): CB 29.457 29.457 29.917 -0.460 RESID 24 (Q): H 6.731 6.731 8.164 -1.433 RESID 25 (P): HA 5.028 5.028 4.408 0.620 RESID 25 (P): CA 63.179 63.179 62.510 0.669 RESID 25 (P): CB 32.577 32.577 32.450 0.127 RESID 26 (Q): N 120.107 120.107 123.331 -3.224 RESID 26 (Q): CA 55.279 55.279 55.293 -0.014 RESID 26 (Q): CB 30.556 30.556 28.250 2.306 RESID 26 (Q): H 9.622 9.622 8.180 1.442 RESID 27 (R): N 125.712 125.712 127.635 -1.923 RESID 27 (R): HA 5.220 5.220 4.208 1.012 RESID 27 (R): CA 56.125 56.125 56.005 0.120 RESID 27 (R): CB 34.641 34.641 29.156 5.485 RESID 27 (R): H 9.068 9.068 8.601 0.467 RESID 28 (A): N 123.402 123.402 128.429 -5.027 RESID 28 (A): HA 4.514 4.514 4.781 -0.267 RESID 28 (A): CB 21.919 21.919 22.007 -0.088 RESID 28 (A): H 8.102 8.102 8.941 -0.839 RESID 29 (G): N 109.532 109.532 106.537 2.995 RESID 29 (G): CA 46.884 46.884 45.336 1.548 RESID 29 (G): H 8.572 8.572 8.425 0.147 RESID 30 (T): N 113.168 113.168 112.090 1.078 RESID 30 (T): HA 4.953 4.953 5.004 -0.051 RESID 30 (T): H 9.199 9.199 8.434 0.765 RESID 31 (P): HA 4.297 4.297 4.456 -0.159 RESID 31 (P): CA 65.511 65.511 64.950 0.561 RESID 31 (P): CB 30.983 30.983 31.898 -0.915 RESID 32 (Q): N 110.281 110.281 115.967 -5.686 RESID 32 (Q): HA 4.195 4.195 4.248 -0.053 RESID 32 (Q): CA 58.478 58.478 58.180 0.298 RESID 32 (Q): CB 28.996 28.996 29.434 -0.438 RESID 32 (Q): H 7.403 7.403 8.201 -0.798 RESID 33 (I): N 118.254 118.254 118.499 -0.245 RESID 33 (I): CA 60.240 60.240 59.785 0.455 RESID 33 (I): CB 42.791 42.791 40.415 2.376 RESID 33 (I): H 7.353 7.353 7.906 -0.553 RESID 34 (T): N 122.650 122.650 126.535 -3.885 RESID 34 (T): HA 4.946 4.946 5.048 -0.102 RESID 34 (T): CA 61.792 61.792 61.972 -0.180 RESID 34 (T): CB 71.752 71.752 70.193 1.559 RESID 34 (T): H 8.787 8.787 9.128 -0.341 RESID 35 (I): N 123.778 123.778 127.304 -3.526 RESID 35 (I): HA 5.161 5.161 4.569 0.592 RESID 35 (I): CA 61.713 61.713 60.490 1.223 RESID 35 (I): CB 40.043 40.043 39.409 0.634 RESID 35 (I): H 9.109 9.109 8.875 0.234 RESID 36 (L): N 132.558 132.558 128.291 4.267 RESID 36 (L): HA 5.634 5.634 5.355 0.279 RESID 36 (L): CA 53.244 53.244 53.428 -0.184 RESID 36 (L): CB 44.498 44.498 43.562 0.936 RESID 36 (L): H 9.500 9.500 9.094 0.406 RESID 37 (G): N 106.940 106.940 110.455 -3.515 RESID 37 (G): CA 45.258 45.258 44.891 0.367 RESID 37 (G): H 9.058 9.058 8.160 0.898 RESID 38 (R): N 121.378 121.378 124.938 -3.560 RESID 38 (R): HA 4.652 4.652 4.328 0.324 RESID 38 (R): CA 56.285 56.285 56.216 0.069 RESID 38 (R): CB 35.176 35.176 30.402 4.774 RESID 38 (R): H 8.384 8.384 8.514 -0.130 RESID 39 (L): N 129.596 129.596 122.841 6.755 RESID 39 (L): CB 42.472 42.472 45.888 -3.416 RESID 39 (L): H 9.030 9.030 7.495 1.535 RESID 40 (N): N 119.921 119.921 115.732 4.189 RESID 40 (N): CA 51.546 51.546 52.307 -0.761 RESID 40 (N): CB 41.088 41.088 41.120 -0.032 RESID 40 (N): H 8.186 8.186 8.195 -0.009 RESID 41 (S): N 112.600 112.600 111.510 1.090 RESID 41 (S): HA 4.484 4.484 4.204 0.280 RESID 41 (S): CB 62.949 62.949 62.264 0.685 RESID 41 (S): H 8.646 8.646 8.705 -0.059 RESID 42 (L): N 120.612 120.612 121.157 -0.545 RESID 42 (L): HA 4.334 4.334 4.374 -0.040 RESID 42 (L): CA 54.828 54.828 56.009 -1.181 RESID 42 (L): CB 43.713 43.713 42.522 1.191 RESID 42 (L): H 8.538 8.538 7.846 0.692 RESID 43 (G): N 105.922 105.922 105.726 0.196 RESID 43 (G): CA 45.271 45.271 45.608 -0.338 RESID 43 (G): H 8.317 8.317 8.238 0.079 RESID 44 (H): N 114.144 114.144 119.705 -5.561 RESID 44 (H): HA 5.065 5.065 4.904 0.161 RESID 44 (H): H 7.145 7.145 8.046 -0.901 RESID 45 (P): HA 5.403 5.403 4.660 0.743 RESID 45 (P): CA 62.561 62.561 62.727 -0.167 RESID 45 (P): CB 33.097 33.097 32.917 0.180 RESID 46 (R): N 116.294 116.294 123.236 -6.942 RESID 46 (R): HA 5.156 5.156 4.736 0.420 RESID 46 (R): CA 56.154 56.154 53.935 2.219 RESID 46 (R): CB 37.970 37.970 32.655 5.315 RESID 46 (R): H 8.919 8.919 9.424 -0.505 RESID 47 (I): N 117.069 117.069 120.855 -3.786 RESID 47 (I): HA 5.684 5.684 4.148 1.536 RESID 47 (I): CA 58.820 58.820 59.751 -0.931 RESID 47 (I): CB 41.712 41.712 38.332 3.380 RESID 47 (I): H 9.106 9.106 8.281 0.825 RESID 48 (G): N 116.903 116.903 117.630 -0.727 RESID 48 (G): CA 44.529 44.529 44.461 0.068 RESID 48 (G): H 9.276 9.276 9.147 0.129 RESID 49 (L): N 123.729 123.729 125.991 -2.262 RESID 49 (L): HA 5.441 5.441 4.889 0.552 RESID 49 (L): CA 54.362 54.362 54.589 -0.227 RESID 49 (L): CB 45.545 45.545 42.273 3.272 RESID 49 (L): H 8.957 8.957 7.792 1.165 RESID 50 (T): N 120.870 120.870 125.783 -4.913 RESID 50 (T): HA 4.616 4.616 4.685 -0.069 RESID 50 (T): H 9.419 9.419 9.311 0.108 RESID 51 (V): HA 4.356 4.356 4.484 -0.128 RESID 51 (V): CA 60.110 60.110 60.525 -0.415 RESID 51 (V): CB 32.291 32.291 34.384 -2.093 RESID 52 (A): N 129.415 129.415 131.601 -2.186 RESID 52 (A): CB 19.312 19.312 20.904 -1.593 RESID 52 (A): H 9.046 9.046 8.879 0.167 RESID 53 (K): N 125.023 125.023 117.659 7.364 RESID 53 (K): HA 4.089 4.089 4.191 -0.102 RESID 53 (K): CA 58.735 58.735 58.011 0.724 RESID 53 (K): CB 32.096 32.096 32.348 -0.252 RESID 53 (K): H 8.811 8.811 8.563 0.248 RESID 54 (K): N 114.126 114.126 113.951 0.175 RESID 54 (K): HA 4.041 4.041 4.477 -0.436 RESID 54 (K): CA 57.953 57.953 56.889 1.064 RESID 54 (K): CB 31.930 31.930 32.412 -0.482 RESID 54 (K): H 8.073 8.073 8.035 0.038 RESID 55 (N): N 115.234 115.234 119.016 -3.782 RESID 55 (N): HA 4.858 4.858 4.919 -0.061 RESID 55 (N): CA 53.777 53.777 55.673 -1.896 RESID 55 (N): CB 39.529 39.529 40.917 -1.388 RESID 55 (N): H 7.434 7.434 8.142 -0.708 RESID 56 (V): N 121.000 121.000 117.959 3.041 RESID 56 (V): HA 4.173 4.173 4.359 -0.186 RESID 56 (V): CA 61.761 61.761 60.552 1.209 RESID 56 (V): CB 33.033 33.033 34.920 -1.887 RESID 56 (V): H 7.764 7.764 7.724 0.040 RESID 57 (R): N 125.781 125.781 125.847 -0.066 RESID 57 (R): HA 4.200 4.200 4.448 -0.248 RESID 57 (R): CA 58.646 58.646 56.850 1.796 RESID 57 (R): CB 31.004 31.004 32.007 -1.003 RESID 57 (R): H 8.441 8.441 8.248 0.193 RESID 58 (R): N 118.159 118.159 119.180 -1.021 RESID 58 (R): HA 4.594 4.594 4.560 0.034 RESID 58 (R): H 8.250 8.250 8.833 -0.583 RESID 60 (H): N 116.957 116.957 117.593 -0.636 RESID 60 (H): HA 4.435 4.435 4.296 0.139 RESID 60 (H): CA 59.605 59.605 60.385 -0.779 RESID 60 (H): CB 29.947 29.947 29.464 0.483 RESID 60 (H): H 7.600 7.600 8.807 -1.207 RESID 61 (E): N 119.542 119.542 119.057 0.485 RESID 61 (E): HA 4.429 4.429 4.011 0.418 RESID 61 (E): CA 57.628 57.628 59.572 -1.944 RESID 61 (E): CB 29.805 29.805 29.180 0.625 RESID 61 (E): H 6.702 6.702 8.784 -2.082 RESID 62 (R): N 120.227 120.227 119.853 0.374 RESID 62 (R): HA 3.733 3.733 3.947 -0.214 RESID 62 (R): CA 61.531 61.531 59.876 1.655 RESID 62 (R): CB 29.612 29.612 30.295 -0.683 RESID 62 (R): H 7.951 7.951 7.901 0.050 RESID 63 (N): N 116.757 116.757 117.460 -0.703 RESID 63 (N): HA 4.434 4.434 4.483 -0.049 RESID 63 (N): CA 56.208 56.208 55.692 0.516 RESID 63 (N): CB 37.825 37.825 37.840 -0.015 RESID 63 (N): H 8.365 8.365 8.328 0.037 RESID 64 (R): N 123.093 123.093 121.588 1.505 RESID 64 (R): HA 4.056 4.056 4.138 -0.082 RESID 64 (R): CA 60.138 60.138 58.893 1.245 RESID 64 (R): CB 30.832 30.832 29.796 1.036 RESID 64 (R): H 7.770 7.770 8.116 -0.346 RESID 65 (I): N 117.911 117.911 119.242 -1.331 RESID 65 (I): HA 3.525 3.525 3.864 -0.339 RESID 65 (I): CA 64.715 64.715 62.821 1.894 RESID 65 (I): CB 37.645 37.645 36.523 1.122 RESID 65 (I): H 8.121 8.121 7.748 0.373 RESID 66 (K): N 122.635 122.635 121.429 1.206 RESID 66 (K): HA 3.771 3.771 4.063 -0.292 RESID 66 (K): CA 60.935 60.935 59.543 1.392 RESID 66 (K): CB 32.424 32.424 31.998 0.426 RESID 66 (K): H 8.337 8.337 8.076 0.261 RESID 67 (R): N 119.137 119.137 118.214 0.923 RESID 67 (R): HA 4.008 4.008 4.199 -0.191 RESID 67 (R): CA 59.989 59.989 58.480 1.509 RESID 67 (R): CB 30.035 30.035 30.286 -0.251 RESID 67 (R): H 8.257 8.257 7.829 0.428 RESID 68 (L): N 119.084 119.084 121.525 -2.441 RESID 68 (L): HA 4.108 4.108 4.135 -0.027 RESID 68 (L): CA 58.022 58.022 58.341 -0.319 RESID 68 (L): CB 41.602 41.602 41.518 0.084 RESID 68 (L): H 8.427 8.427 7.687 0.740 RESID 69 (T): N 118.019 118.019 111.844 6.175 RESID 69 (T): CA 67.701 67.701 65.723 1.978 RESID 69 (T): H 8.433 8.433 8.190 0.243 RESID 70 (R): N 122.713 122.713 121.869 0.844 RESID 70 (R): CA 61.410 61.410 59.493 1.917 RESID 70 (R): CB 30.050 30.050 30.055 -0.005 RESID 70 (R): H 8.346 8.346 7.823 0.523 RESID 71 (E): N 118.890 118.890 118.388 0.502 RESID 71 (E): HA 4.266 4.266 4.115 0.151 RESID 71 (E): CA 59.481 59.481 59.461 0.021 RESID 71 (E): CB 29.316 29.316 29.483 -0.167 RESID 71 (E): H 8.334 8.334 7.964 0.370 RESID 72 (S): N 114.922 114.922 116.613 -1.691 RESID 72 (S): HA 4.243 4.243 4.188 0.055 RESID 72 (S): CA 61.292 61.292 61.262 0.030 RESID 72 (S): CB 63.065 63.065 62.327 0.738 RESID 72 (S): H 8.205 8.205 7.874 0.331 RESID 73 (F): N 122.665 122.665 121.527 1.138 RESID 73 (F): HA 3.109 3.109 4.344 -1.235 RESID 73 (F): CB 39.535 39.535 38.730 0.805 RESID 73 (F): H 7.788 7.788 7.854 -0.066 RESID 74 (R): N 119.417 119.417 118.497 0.920 RESID 74 (R): HA 3.897 3.897 4.355 -0.458 RESID 74 (R): CA 59.201 59.201 57.499 1.702 RESID 74 (R): CB 29.981 29.981 30.664 -0.683 RESID 74 (R): H 8.580 8.580 7.714 0.866 RESID 75 (L): N 117.144 117.144 119.358 -2.214 RESID 75 (L): HA 4.096 4.096 4.506 -0.410 RESID 75 (L): CA 57.217 57.217 56.382 0.835 RESID 75 (L): CB 42.788 42.788 44.074 -1.286 RESID 75 (L): H 7.903 7.903 7.550 0.353 RESID 76 (R): N 113.888 113.888 120.067 -6.179 RESID 76 (R): HA 4.423 4.423 4.573 -0.150 RESID 76 (R): CA 54.487 54.487 55.549 -1.062 RESID 76 (R): CB 31.867 31.867 29.108 2.759 RESID 76 (R): H 6.736 6.736 8.407 -1.671 RESID 77 (Q): N 120.009 120.009 118.850 1.159 RESID 77 (Q): CA 60.256 60.256 57.853 2.403 RESID 77 (Q): CB 28.588 28.588 28.555 0.033 RESID 77 (Q): H 7.273 7.273 7.858 -0.585 RESID 78 (H): N 114.954 114.954 119.162 -4.208 RESID 78 (H): HA 4.445 4.445 4.519 -0.074 RESID 78 (H): CA 57.800 57.800 58.481 -0.681 RESID 78 (H): CB 29.402 29.402 29.909 -0.507 RESID 78 (H): H 8.389 8.389 8.465 -0.076 RESID 79 (E): N 118.231 118.231 117.815 0.416 RESID 79 (E): HA 4.407 4.407 4.494 -0.087 RESID 79 (E): CA 55.392 55.392 55.746 -0.354 RESID 79 (E): CB 31.296 31.296 29.169 2.127 RESID 79 (E): H 7.717 7.717 8.500 -0.783 RESID 80 (L): N 119.751 119.751 117.066 2.685 RESID 80 (L): HA 4.554 4.554 4.784 -0.230 RESID 80 (L): H 6.859 6.859 7.254 -0.395 RESID 81 (P): HA 4.571 4.571 4.603 -0.032 RESID 81 (P): CA 61.725 61.725 62.064 -0.339 RESID 81 (P): CB 32.332 32.332 32.778 -0.446 RESID 82 (A): N 122.525 122.525 123.419 -0.894 RESID 82 (A): HA 3.758 3.758 4.359 -0.601 RESID 82 (A): CB 15.908 15.908 16.703 -0.795 RESID 82 (A): H 8.425 8.425 8.560 -0.135 RESID 83 (M): N 122.963 122.963 117.645 5.318 RESID 83 (M): HA 4.387 4.387 4.833 -0.446 RESID 83 (M): CA 54.002 54.002 54.333 -0.331 RESID 83 (M): CB 35.655 35.655 34.994 0.661 RESID 83 (M): H 7.851 7.851 8.049 -0.198 RESID 84 (D): N 121.733 121.733 119.444 2.289 RESID 84 (D): HA 4.752 4.752 4.686 0.066 RESID 84 (D): CA 53.638 53.638 53.539 0.099 RESID 84 (D): CB 41.990 41.990 42.343 -0.353 RESID 84 (D): H 8.393 8.393 8.204 0.189 RESID 85 (F): N 121.368 121.368 119.998 1.370 RESID 85 (F): HA 5.956 5.956 4.717 1.239 RESID 85 (F): CB 42.080 42.080 42.424 -0.344 RESID 85 (F): H 8.849 8.849 8.049 0.800 RESID 86 (V): N 120.431 120.431 124.168 -3.737 RESID 86 (V): HA 4.616 4.616 4.483 0.133 RESID 86 (V): CA 60.874 60.874 61.114 -0.240 RESID 86 (V): CB 34.882 34.882 33.702 1.180 RESID 86 (V): H 9.407 9.407 8.407 1.000 RESID 87 (V): N 127.860 127.860 129.964 -2.104 RESID 87 (V): HA 4.617 4.617 4.776 -0.159 RESID 87 (V): CA 61.420 61.420 61.143 0.277 RESID 87 (V): CB 32.122 32.122 33.576 -1.454 RESID 87 (V): H 8.843 8.843 8.733 0.110 RESID 88 (V): N 128.150 128.150 128.778 -0.628 RESID 88 (V): HA 4.655 4.655 4.595 0.060 RESID 88 (V): CA 61.265 61.265 60.965 0.300 RESID 88 (V): CB 33.439 33.439 33.097 0.342 RESID 88 (V): H 9.538 9.538 9.315 0.223 RESID 89 (A): N 128.337 128.337 131.552 -3.215 RESID 89 (A): HA 4.604 4.604 4.752 -0.148 RESID 89 (A): CB 20.871 20.871 20.616 0.256 RESID 89 (A): H 8.170 8.170 8.842 -0.672 RESID 90 (K): N 123.110 123.110 122.129 0.981 RESID 90 (K): HA 4.477 4.477 4.469 0.008 RESID 90 (K): CA 55.110 55.110 53.585 1.525 RESID 90 (K): CB 33.455 33.455 33.767 -0.311 RESID 90 (K): H 8.231 8.231 8.576 -0.345 RESID 91 (K): N 119.291 119.291 120.284 -0.993 RESID 91 (K): HA 4.048 4.048 4.128 -0.080 RESID 91 (K): CA 59.171 59.171 57.693 1.478 RESID 91 (K): CB 32.219 32.219 32.079 0.140 RESID 91 (K): H 8.162 8.162 8.467 -0.305 RESID 92 (G): N 112.991 112.991 115.121 -2.130 RESID 92 (G): CA 45.136 45.136 45.029 0.107 RESID 92 (G): H 8.783 8.783 8.670 0.113 RESID 93 (V): N 122.937 122.937 121.455 1.482 RESID 93 (V): HA 3.730 3.730 3.866 -0.136 RESID 93 (V): CA 64.911 64.911 64.236 0.675 RESID 93 (V): CB 29.998 29.998 31.134 -1.136 RESID 93 (V): H 8.363 8.363 7.681 0.682 RESID 94 (A): N 119.882 119.882 119.458 0.424 RESID 94 (A): HA 4.096 4.096 4.177 -0.081 RESID 94 (A): CB 18.669 18.669 19.453 -0.784 RESID 94 (A): H 7.960 7.960 8.087 -0.127 RESID 95 (D): N 114.705 114.705 120.483 -5.778 RESID 95 (D): HA 4.492 4.492 4.719 -0.227 RESID 95 (D): CA 54.861 54.861 53.927 0.934 RESID 95 (D): CB 40.883 40.883 39.767 1.116 RESID 95 (D): H 7.360 7.360 7.705 -0.345 RESID 96 (L): N 120.424 120.424 123.390 -2.966 RESID 96 (L): HA 4.458 4.458 4.569 -0.111 RESID 96 (L): CA 54.357 54.357 54.068 0.289 RESID 96 (L): CB 42.433 42.433 44.548 -2.115 RESID 96 (L): H 7.389 7.389 7.510 -0.121 RESID 97 (D): N 123.018 123.018 123.189 -0.171 RESID 97 (D): HA 4.530 4.530 4.636 -0.106 RESID 97 (D): CA 52.835 52.835 53.794 -0.959 RESID 97 (D): CB 40.502 40.502 43.439 -2.937 RESID 97 (D): H 8.473 8.473 8.363 0.110 RESID 98 (N): N 117.692 117.692 121.850 -4.158 RESID 98 (N): HA 4.136 4.136 4.385 -0.249 RESID 98 (N): CA 56.865 56.865 55.741 1.124 RESID 98 (N): CB 36.940 36.940 38.785 -1.845 RESID 98 (N): H 8.651 8.651 8.701 -0.050 RESID 99 (R): N 120.819 120.819 119.266 1.553 RESID 99 (R): HA 4.053 4.053 4.161 -0.108 RESID 99 (R): CA 59.498 59.498 58.855 0.643 RESID 99 (R): CB 29.317 29.317 30.469 -1.152 RESID 99 (R): H 8.191 8.191 8.541 -0.350 RESID 100 (A): N 122.928 122.928 122.489 0.439 RESID 100 (A): HA 4.151 4.151 4.178 -0.027 RESID 100 (A): CA 55.049 55.049 54.273 0.776 RESID 100 (A): CB 18.997 18.997 18.020 0.977 RESID 100 (A): H 8.524 8.524 7.748 0.776 RESID 101 (L): N 120.795 120.795 119.537 1.258 RESID 101 (L): HA 4.098 4.098 3.850 0.248 RESID 101 (L): CA 58.235 58.235 58.256 -0.021 RESID 101 (L): CB 41.509 41.509 41.491 0.018 RESID 101 (L): H 8.961 8.961 8.022 0.939 RESID 102 (S): N 115.314 115.314 113.475 1.839 RESID 102 (S): HA 4.123 4.123 4.150 -0.027 RESID 102 (S): CB 62.761 62.761 62.736 0.025 RESID 102 (S): H 8.459 8.459 7.812 0.647 RESID 103 (E): N 122.468 122.468 122.560 -0.092 RESID 103 (E): HA 4.130 4.130 4.128 0.002 RESID 103 (E): CA 59.468 59.468 58.786 0.682 RESID 103 (E): CB 29.528 29.528 29.598 -0.070 RESID 103 (E): H 8.492 8.492 7.498 0.994 RESID 104 (A): N 123.159 123.159 121.377 1.782 RESID 104 (A): HA 4.090 4.090 4.166 -0.076 RESID 104 (A): CA 55.242 55.242 54.745 0.497 RESID 104 (A): CB 17.827 17.827 18.809 -0.983 RESID 104 (A): H 8.074 8.074 8.277 -0.203 RESID 105 (L): N 116.602 116.602 119.796 -3.194 RESID 105 (L): HA 3.552 3.552 4.062 -0.510 RESID 105 (L): CA 58.404 58.404 57.529 0.875 RESID 105 (L): CB 41.619 41.619 41.489 0.130 RESID 105 (L): H 8.318 8.318 8.161 0.157 RESID 106 (E): N 117.564 117.564 117.938 -0.374 RESID 106 (E): HA 4.232 4.232 4.176 0.056 RESID 106 (E): CA 60.416 60.416 59.231 1.185 RESID 106 (E): CB 28.925 28.925 28.710 0.215 RESID 106 (E): H 8.009 8.009 8.051 -0.042 RESID 107 (K): N 117.286 117.286 119.502 -2.216 RESID 107 (K): HA 3.974 3.974 4.175 -0.201 RESID 107 (K): CA 59.907 59.907 58.248 1.659 RESID 107 (K): CB 32.381 32.381 31.581 0.800 RESID 107 (K): H 7.787 7.787 7.697 0.090 RESID 108 (L): N 120.504 120.504 120.565 -0.061 RESID 108 (L): HA 3.979 3.979 4.235 -0.256 RESID 108 (L): CA 57.817 57.817 57.474 0.343 RESID 108 (L): CB 42.300 42.300 40.855 1.444 RESID 108 (L): H 7.875 7.875 7.653 0.222 RESID 109 (W): N 120.547 120.547 121.545 -0.998 RESID 109 (W): CA 59.887 59.887 60.911 -1.024 RESID 109 (W): CB 30.763 30.763 29.483 1.280 RESID 109 (W): H 9.048 9.048 8.094 0.954 RESID 110 (R): N 117.678 117.678 117.768 -0.090 RESID 110 (R): HA 4.074 4.074 3.598 0.476 RESID 110 (R): CA 60.243 60.243 59.614 0.629 RESID 110 (R): CB 29.641 29.641 29.898 -0.258 RESID 110 (R): H 8.425 8.425 8.219 0.206 RESID 111 (R): N 121.156 121.156 119.021 2.135 RESID 111 (R): HA 4.175 4.175 4.047 0.128 RESID 111 (R): CA 59.068 59.068 58.522 0.546 RESID 111 (R): CB 29.070 29.070 29.732 -0.662 RESID 111 (R): H 8.100 8.100 7.915 0.185 RESID 112 (H): N 118.118 118.118 118.914 -0.796 RESID 112 (H): HA 4.303 4.303 4.231 0.072 RESID 112 (H): CA 61.535 61.535 59.395 2.140 RESID 112 (H): CB 31.917 31.917 30.368 1.549 RESID 112 (H): H 8.250 8.250 8.388 -0.138 RESID 113 (C): N 117.579 117.579 116.451 1.128 RESID 113 (C): HA 4.264 4.264 3.866 0.398 RESID 113 (C): CA 64.136 64.136 61.286 2.850 RESID 113 (C): CB 26.785 26.785 26.924 -0.139 RESID 113 (C): H 8.181 8.181 8.330 -0.149 RESID 114 (R): N 120.172 120.172 118.829 1.343 RESID 114 (R): HA 4.147 4.147 4.295 -0.148 RESID 114 (R): CA 59.050 59.050 56.846 2.204 RESID 114 (R): CB 29.818 29.818 29.569 0.249 RESID 114 (R): H 7.870 7.870 7.427 0.443 RESID 115 (L): N 120.720 120.720 122.902 -2.182 RESID 115 (L): HA 4.117 4.117 4.067 0.050 RESID 115 (L): CA 57.362 57.362 57.785 -0.423 RESID 115 (L): CB 41.902 41.902 41.809 0.093 RESID 115 (L): H 8.690 8.690 7.615 1.075 RESID 116 (A): N 119.118 119.118 118.484 0.634 RESID 116 (A): HA 4.367 4.367 4.204 0.163 RESID 116 (A): CB 19.088 19.088 18.324 0.764 RESID 116 (A): H 7.751 7.751 7.645 0.106 RESID 117 (R): N 117.010 117.010 117.336 -0.326 RESID 117 (R): HA 4.388 4.388 4.477 -0.089 RESID 117 (R): CA 57.046 57.046 55.337 1.709 RESID 117 (R): CB 30.858 30.858 31.878 -1.020 RESID 117 (R): H 7.602 7.602 7.421 0.181 RESID 118 (G): N 108.836 108.836 108.641 0.195 RESID 118 (G): CA 45.566 45.566 44.827 0.739 RESID 118 (G): H 8.087 8.087 7.688 0.400 N HA C CA CB H RESID 4 (L): 4.141 -0.244 ----- 0.691 0.829 0.269 RESID 5 (A): -2.902 0.028 ----- ----- 1.425 -0.167 RESID 6 (F): 2.312 ----- ----- ----- ----- 1.364 RESID 7 (P): ----- -0.256 ----- 0.470 0.614 ----- RESID 8 (R): -1.491 -0.613 ----- 1.845 0.197 0.212 RESID 9 (E): -2.303 0.029 ----- 0.356 -0.803 0.811 RESID 10 (L): -2.099 0.244 ----- -1.052 -1.235 -0.113 RESID 11 (R): -1.173 0.348 ----- 0.733 -0.357 -0.556 RESID 12 (L): -4.057 -0.210 ----- -0.339 -1.341 -1.362 RESID 13 (L): 0.777 -0.054 ----- 0.646 4.527 0.221 RESID 14 (T): -6.182 0.201 ----- ----- ----- 0.004 RESID 16 (S): ----- -0.115 ----- ----- -1.541 ----- RESID 17 (Q): -2.208 0.086 ----- -0.854 0.698 -0.943 RESID 18 (F): 4.690 ----- ----- 2.299 0.050 -0.391 RESID 19 (T): 1.485 -0.508 ----- 3.995 -1.780 0.668 RESID 20 (F): -5.495 -0.103 ----- ----- -0.127 -1.278 RESID 21 (V): 1.800 -0.754 ----- 5.048 -0.029 -0.839 RESID 22 (F): -4.791 -0.493 ----- ----- -0.384 0.162 RESID 23 (Q): -2.583 0.020 ----- 1.014 0.476 -0.298 RESID 24 (Q): -3.171 -0.277 ----- 1.528 -0.460 -1.433 RESID 25 (P): ----- 0.620 ----- 0.669 0.127 ----- RESID 26 (Q): -3.224 ----- ----- -0.014 2.306 1.442 RESID 27 (R): -1.923 1.012 ----- 0.120 5.485 0.467 RESID 28 (A): -5.027 -0.267 ----- ----- -0.088 -0.839 RESID 29 (G): 2.995 ----- ----- 1.548 ----- 0.147 RESID 30 (T): 1.078 -0.051 ----- ----- ----- 0.765 RESID 31 (P): ----- -0.159 ----- 0.561 -0.915 ----- RESID 32 (Q): -5.686 -0.053 ----- 0.298 -0.438 -0.798 RESID 33 (I): -0.245 ----- ----- 0.455 2.376 -0.553 RESID 34 (T): -3.885 -0.102 ----- -0.180 1.559 -0.341 RESID 35 (I): -3.526 0.592 ----- 1.223 0.634 0.234 RESID 36 (L): 4.267 0.279 ----- -0.184 0.936 0.406 RESID 37 (G): -3.515 ----- ----- 0.367 ----- 0.898 RESID 38 (R): -3.560 0.324 ----- 0.069 4.774 -0.130 RESID 39 (L): 6.755 ----- ----- ----- -3.416 1.535 RESID 40 (N): 4.189 ----- ----- -0.761 -0.032 -0.009 RESID 41 (S): 1.090 0.280 ----- ----- 0.685 -0.059 RESID 42 (L): -0.545 -0.040 ----- -1.181 1.191 0.692 RESID 43 (G): 0.196 ----- ----- -0.338 ----- 0.079 RESID 44 (H): -5.561 0.161 ----- ----- ----- -0.901 RESID 45 (P): ----- 0.743 ----- -0.167 0.180 ----- RESID 46 (R): -6.942 0.420 ----- 2.219 5.315 -0.505 RESID 47 (I): -3.786 1.536 ----- -0.931 3.380 0.825 RESID 48 (G): -0.727 ----- ----- 0.068 ----- 0.129 RESID 49 (L): -2.262 0.552 ----- -0.227 3.272 1.165 RESID 50 (T): -4.913 -0.069 ----- ----- ----- 0.108 RESID 51 (V): ----- -0.128 ----- -0.415 -2.093 ----- RESID 52 (A): -2.186 ----- ----- ----- -1.593 0.167 RESID 53 (K): 7.364 -0.102 ----- 0.724 -0.252 0.248 RESID 54 (K): 0.175 -0.436 ----- 1.064 -0.482 0.038 RESID 55 (N): -3.782 -0.061 ----- -1.896 -1.388 -0.708 RESID 56 (V): 3.041 -0.186 ----- 1.209 -1.887 0.040 RESID 57 (R): -0.066 -0.248 ----- 1.796 -1.003 0.193 RESID 58 (R): -1.021 0.034 ----- ----- ----- -0.583 RESID 60 (H): -0.636 0.139 ----- -0.779 0.483 -1.207 RESID 61 (E): 0.485 0.418 ----- -1.944 0.625 -2.082 RESID 62 (R): 0.374 -0.214 ----- 1.655 -0.683 0.050 RESID 63 (N): -0.703 -0.049 ----- 0.516 -0.015 0.037 RESID 64 (R): 1.505 -0.082 ----- 1.245 1.036 -0.346 RESID 65 (I): -1.331 -0.339 ----- 1.894 1.122 0.373 RESID 66 (K): 1.206 -0.292 ----- 1.392 0.426 0.261 RESID 67 (R): 0.923 -0.191 ----- 1.509 -0.251 0.428 RESID 68 (L): -2.441 -0.027 ----- -0.319 0.084 0.740 RESID 69 (T): 6.175 ----- ----- 1.978 ----- 0.243 RESID 70 (R): 0.844 ----- ----- 1.917 -0.005 0.523 RESID 71 (E): 0.502 0.151 ----- 0.021 -0.167 0.370 RESID 72 (S): -1.691 0.055 ----- 0.030 0.738 0.331 RESID 73 (F): 1.138 -1.235 ----- ----- 0.805 -0.066 RESID 74 (R): 0.920 -0.458 ----- 1.702 -0.683 0.866 RESID 75 (L): -2.214 -0.410 ----- 0.835 -1.286 0.353 RESID 76 (R): -6.179 -0.150 ----- -1.062 2.759 -1.671 RESID 77 (Q): 1.159 ----- ----- 2.403 0.033 -0.585 RESID 78 (H): -4.208 -0.074 ----- -0.681 -0.507 -0.076 RESID 79 (E): 0.416 -0.087 ----- -0.354 2.127 -0.783 RESID 80 (L): 2.685 -0.230 ----- ----- ----- -0.395 RESID 81 (P): ----- -0.032 ----- -0.339 -0.446 ----- RESID 82 (A): -0.894 -0.601 ----- ----- -0.795 -0.135 RESID 83 (M): 5.318 -0.446 ----- -0.331 0.661 -0.198 RESID 84 (D): 2.289 0.066 ----- 0.099 -0.353 0.189 RESID 85 (F): 1.370 1.239 ----- ----- -0.344 0.800 RESID 86 (V): -3.737 0.133 ----- -0.240 1.180 1.000 RESID 87 (V): -2.104 -0.159 ----- 0.277 -1.454 0.110 RESID 88 (V): -0.628 0.060 ----- 0.300 0.342 0.223 RESID 89 (A): -3.215 -0.148 ----- ----- 0.256 -0.672 RESID 90 (K): 0.981 0.008 ----- 1.525 -0.311 -0.345 RESID 91 (K): -0.993 -0.080 ----- 1.478 0.140 -0.305 RESID 92 (G): -2.130 ----- ----- 0.107 ----- 0.113 RESID 93 (V): 1.482 -0.136 ----- 0.675 -1.136 0.682 RESID 94 (A): 0.424 -0.081 ----- ----- -0.784 -0.127 RESID 95 (D): -5.778 -0.227 ----- 0.934 1.116 -0.345 RESID 96 (L): -2.966 -0.111 ----- 0.289 -2.115 -0.121 RESID 97 (D): -0.171 -0.106 ----- -0.959 -2.937 0.110 RESID 98 (N): -4.158 -0.249 ----- 1.124 -1.845 -0.050 RESID 99 (R): 1.553 -0.108 ----- 0.643 -1.152 -0.350 RESID 100 (A): 0.439 -0.027 ----- 0.776 0.977 0.776 RESID 101 (L): 1.258 0.248 ----- -0.021 0.018 0.939 RESID 102 (S): 1.839 -0.027 ----- ----- 0.025 0.647 RESID 103 (E): -0.092 0.002 ----- 0.682 -0.070 0.994 RESID 104 (A): 1.782 -0.076 ----- 0.497 -0.983 -0.203 RESID 105 (L): -3.194 -0.510 ----- 0.875 0.130 0.157 RESID 106 (E): -0.374 0.056 ----- 1.185 0.215 -0.042 RESID 107 (K): -2.216 -0.201 ----- 1.659 0.800 0.090 RESID 108 (L): -0.061 -0.256 ----- 0.343 1.444 0.222 RESID 109 (W): -0.998 ----- ----- -1.024 1.280 0.954 RESID 110 (R): -0.090 0.476 ----- 0.629 -0.258 0.206 RESID 111 (R): 2.135 0.128 ----- 0.546 -0.662 0.185 RESID 112 (H): -0.796 0.072 ----- 2.140 1.549 -0.138 RESID 113 (C): 1.128 0.398 ----- 2.850 -0.139 -0.149 RESID 114 (R): 1.343 -0.148 ----- 2.204 0.249 0.443 RESID 115 (L): -2.182 0.050 ----- -0.423 0.093 1.075 RESID 116 (A): 0.634 0.163 ----- ----- 0.764 0.106 RESID 117 (R): -0.326 -0.089 ----- 1.709 -1.020 0.181 RESID 118 (G): 0.195 ----- ----- 0.739 ----- 0.400 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 106 Average Difference: 0.646 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 108 Average Difference: -0.013 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 92 Average Difference: -0.598 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.543 ppm Count: 100 Average Difference: -0.195 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 106 Average Difference: -0.050 +/- 0.650 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (K): CA 56.191 56.191 54.998 1.193 RESID 3 (K): CB 32.966 32.966 33.142 -0.176 RESID 4 (L): N 125.667 125.667 119.919 5.748 RESID 4 (L): HA 4.387 4.387 4.130 0.257 RESID 4 (L): CA 54.667 54.667 55.771 -1.104 RESID 4 (L): CB 42.618 42.618 40.367 2.251 RESID 4 (L): H 8.498 8.498 8.551 -0.053 RESID 5 (A): N 126.419 126.419 117.814 8.605 RESID 5 (A): HA 4.371 4.371 4.480 -0.109 RESID 5 (A): CB 19.337 19.337 21.906 -2.569 RESID 5 (A): H 8.435 8.435 7.331 1.104 RESID 6 (F): N 124.718 124.718 119.446 5.272 RESID 6 (F): H 8.714 8.714 8.661 0.053 RESID 7 (P): HA 4.236 4.236 4.379 -0.143 RESID 7 (P): CA 63.736 63.736 65.009 -1.273 RESID 7 (P): CB 32.402 32.402 31.757 0.645 RESID 8 (R): N 124.351 124.351 115.980 8.371 RESID 8 (R): HA 3.784 3.784 4.583 -0.799 RESID 8 (R): CA 59.972 59.972 55.926 4.046 RESID 8 (R): CB 30.256 30.256 29.359 0.897 RESID 8 (R): H 8.650 8.650 8.364 0.286 RESID 9 (E): N 117.015 117.015 119.356 -2.341 RESID 9 (E): HA 4.241 4.241 4.399 -0.158 RESID 9 (E): CA 58.536 58.536 57.082 1.454 RESID 9 (E): CB 28.286 28.286 30.658 -2.372 RESID 9 (E): H 9.522 9.522 7.989 1.533 RESID 10 (L): N 116.269 116.269 121.968 -5.699 RESID 10 (L): HA 4.682 4.682 4.649 0.033 RESID 10 (L): CA 54.324 54.324 54.665 -0.341 RESID 10 (L): CB 42.305 42.305 42.116 0.189 RESID 10 (L): H 7.285 7.285 7.921 -0.636 RESID 11 (R): N 116.982 116.982 121.153 -4.171 RESID 11 (R): HA 5.045 5.045 4.717 0.328 RESID 11 (R): CA 55.671 55.671 55.124 0.547 RESID 11 (R): CB 32.827 32.827 30.086 2.741 RESID 11 (R): H 7.618 7.618 7.385 0.233 RESID 12 (L): N 119.127 119.127 121.649 -2.522 RESID 12 (L): HA 4.329 4.329 4.812 -0.483 RESID 12 (L): CA 54.115 54.115 53.736 0.379 RESID 12 (L): CB 41.683 41.683 43.539 -1.856 RESID 12 (L): H 7.289 7.289 8.376 -1.087 RESID 13 (L): N 123.181 123.181 121.857 1.324 RESID 13 (L): HA 4.747 4.747 4.746 0.001 RESID 13 (L): CA 56.190 56.190 54.635 1.555 RESID 13 (L): CB 46.234 46.234 42.793 3.441 RESID 13 (L): H 8.816 8.816 8.513 0.303 RESID 14 (T): N 111.810 111.810 113.948 -2.138 RESID 14 (T): HA 5.104 5.104 4.120 0.984 RESID 14 (T): H 8.321 8.321 8.326 -0.005 RESID 16 (S): HA 4.282 4.282 4.733 -0.451 RESID 16 (S): CB 62.228 62.228 64.308 -2.079 RESID 17 (Q): N 122.336 122.336 126.662 -4.326 RESID 17 (Q): HA 4.078 4.078 4.386 -0.308 RESID 17 (Q): CA 58.122 58.122 56.520 1.602 RESID 17 (Q): CB 29.103 29.103 29.025 0.078 RESID 17 (Q): H 7.967 7.967 8.836 -0.869 RESID 18 (F): N 119.658 119.658 123.786 -4.128 RESID 18 (F): CA 61.640 61.640 61.670 -0.030 RESID 18 (F): CB 38.490 38.490 39.191 -0.701 RESID 18 (F): H 7.733 7.733 8.051 -0.318 RESID 19 (T): N 116.141 116.141 113.987 2.154 RESID 19 (T): HA 3.911 3.911 3.967 -0.056 RESID 19 (T): CA 67.058 67.058 65.460 1.598 RESID 19 (T): CB 68.790 68.790 68.435 0.355 RESID 19 (T): H 8.622 8.622 7.861 0.761 RESID 20 (F): N 119.904 119.904 120.371 -0.467 RESID 20 (F): HA 4.149 4.149 4.482 -0.333 RESID 20 (F): CB 39.260 39.260 39.488 -0.228 RESID 20 (F): H 7.728 7.728 7.833 -0.105 RESID 21 (V): N 117.896 117.896 116.907 0.989 RESID 21 (V): HA 3.082 3.082 3.859 -0.777 RESID 21 (V): CA 66.336 66.336 64.939 1.397 RESID 21 (V): CB 31.589 31.589 31.047 0.541 RESID 21 (V): H 6.861 6.861 8.564 -1.703 RESID 22 (F): N 114.352 114.352 119.462 -5.110 RESID 22 (F): HA 4.011 4.011 4.224 -0.213 RESID 22 (F): CB 38.585 38.585 38.981 -0.397 RESID 22 (F): H 7.653 7.653 7.630 0.023 RESID 23 (Q): N 116.245 116.245 117.553 -1.308 RESID 23 (Q): HA 4.033 4.033 4.017 0.016 RESID 23 (Q): CA 58.415 58.415 57.622 0.793 RESID 23 (Q): CB 28.950 28.950 29.162 -0.212 RESID 23 (Q): H 7.928 7.928 7.561 0.367 RESID 24 (Q): N 114.087 114.087 117.709 -3.622 RESID 24 (Q): HA 4.425 4.425 4.636 -0.211 RESID 24 (Q): CA 54.691 54.691 53.221 1.470 RESID 24 (Q): CB 29.457 29.457 30.420 -0.963 RESID 24 (Q): H 6.731 6.731 7.511 -0.780 RESID 25 (P): HA 5.028 5.028 4.587 0.441 RESID 25 (P): CA 63.179 63.179 62.352 0.827 RESID 25 (P): CB 32.577 32.577 32.373 0.204 RESID 26 (Q): N 120.107 120.107 124.989 -4.882 RESID 26 (Q): CA 55.279 55.279 54.634 0.645 RESID 26 (Q): CB 30.556 30.556 30.128 0.428 RESID 26 (Q): H 9.622 9.622 8.836 0.786 RESID 27 (R): N 125.712 125.712 128.615 -2.903 RESID 27 (R): HA 5.220 5.220 4.730 0.490 RESID 27 (R): CA 56.125 56.125 55.290 0.835 RESID 27 (R): CB 34.641 34.641 30.274 4.367 RESID 27 (R): H 9.068 9.068 8.822 0.246 RESID 28 (A): N 123.402 123.402 130.693 -7.291 RESID 28 (A): HA 4.514 4.514 4.682 -0.168 RESID 28 (A): CB 21.919 21.919 21.013 0.906 RESID 28 (A): H 8.102 8.102 8.049 0.053 RESID 29 (G): N 109.532 109.532 109.786 -0.254 RESID 29 (G): CA 46.884 46.884 44.974 1.910 RESID 29 (G): H 8.572 8.572 8.073 0.499 RESID 30 (T): N 113.168 113.168 116.818 -3.650 RESID 30 (T): HA 4.953 4.953 4.684 0.269 RESID 30 (T): H 9.199 9.199 8.387 0.812 RESID 31 (P): HA 4.297 4.297 4.323 -0.026 RESID 31 (P): CA 65.511 65.511 65.723 -0.212 RESID 31 (P): CB 30.983 30.983 32.102 -1.119 RESID 32 (Q): N 110.281 110.281 116.506 -6.225 RESID 32 (Q): HA 4.195 4.195 4.113 0.082 RESID 32 (Q): CA 58.478 58.478 58.763 -0.285 RESID 32 (Q): CB 28.996 28.996 28.532 0.464 RESID 32 (Q): H 7.403 7.403 8.534 -1.131 RESID 33 (I): N 118.254 118.254 117.809 0.445 RESID 33 (I): CA 60.240 60.240 59.747 0.493 RESID 33 (I): CB 42.791 42.791 38.975 3.816 RESID 33 (I): H 7.353 7.353 7.770 -0.417 RESID 34 (T): N 122.650 122.650 126.553 -3.903 RESID 34 (T): HA 4.946 4.946 4.734 0.212 RESID 34 (T): CA 61.792 61.792 62.328 -0.536 RESID 34 (T): CB 71.752 71.752 69.002 2.750 RESID 34 (T): H 8.787 8.787 8.901 -0.114 RESID 35 (I): N 123.778 123.778 129.613 -5.835 RESID 35 (I): HA 5.161 5.161 4.496 0.665 RESID 35 (I): CA 61.713 61.713 61.031 0.682 RESID 35 (I): CB 40.043 40.043 37.681 2.362 RESID 35 (I): H 9.109 9.109 8.649 0.460 RESID 36 (L): N 132.558 132.558 129.152 3.406 RESID 36 (L): HA 5.634 5.634 4.762 0.872 RESID 36 (L): CA 53.244 53.244 54.021 -0.777 RESID 36 (L): CB 44.498 44.498 42.104 2.394 RESID 36 (L): H 9.500 9.500 9.122 0.378 RESID 37 (G): N 106.940 106.940 111.483 -4.543 RESID 37 (G): CA 45.258 45.258 44.063 1.195 RESID 37 (G): H 9.058 9.058 8.651 0.407 RESID 38 (R): N 121.378 121.378 120.994 0.384 RESID 38 (R): HA 4.652 4.652 4.695 -0.043 RESID 38 (R): CA 56.285 56.285 55.888 0.397 RESID 38 (R): CB 35.176 35.176 34.573 0.603 RESID 38 (R): H 8.384 8.384 8.252 0.132 RESID 39 (L): N 129.596 129.596 126.581 3.015 RESID 39 (L): CB 42.472 42.472 41.035 1.437 RESID 39 (L): H 9.030 9.030 8.543 0.487 RESID 40 (N): N 119.921 119.921 122.198 -2.277 RESID 40 (N): CA 51.546 51.546 52.024 -0.478 RESID 40 (N): CB 41.088 41.088 41.209 -0.121 RESID 40 (N): H 8.186 8.186 7.714 0.472 RESID 41 (S): N 112.600 112.600 115.248 -2.648 RESID 41 (S): HA 4.484 4.484 4.400 0.084 RESID 41 (S): CB 62.949 62.949 63.237 -0.288 RESID 41 (S): H 8.646 8.646 8.680 -0.034 RESID 42 (L): N 120.612 120.612 121.203 -0.591 RESID 42 (L): HA 4.334 4.334 4.279 0.055 RESID 42 (L): CA 54.828 54.828 56.133 -1.306 RESID 42 (L): CB 43.713 43.713 42.392 1.321 RESID 42 (L): H 8.538 8.538 8.305 0.233 RESID 43 (G): N 105.922 105.922 106.051 -0.129 RESID 43 (G): CA 45.271 45.271 45.681 -0.410 RESID 43 (G): H 8.317 8.317 7.985 0.332 RESID 44 (H): N 114.144 114.144 119.702 -5.558 RESID 44 (H): HA 5.065 5.065 4.738 0.327 RESID 44 (H): H 7.145 7.145 7.715 -0.570 RESID 45 (P): HA 5.403 5.403 4.721 0.682 RESID 45 (P): CA 62.561 62.561 62.760 -0.199 RESID 45 (P): CB 33.097 33.097 31.314 1.783 RESID 46 (R): N 116.294 116.294 123.513 -7.219 RESID 46 (R): HA 5.156 5.156 4.398 0.758 RESID 46 (R): CA 56.154 56.154 54.801 1.353 RESID 46 (R): CB 37.970 37.970 33.540 4.430 RESID 46 (R): H 8.919 8.919 7.635 1.284 RESID 47 (I): N 117.069 117.069 123.546 -6.477 RESID 47 (I): HA 5.684 5.684 3.798 1.886 RESID 47 (I): CA 58.820 58.820 60.229 -1.409 RESID 47 (I): CB 41.712 41.712 39.302 2.410 RESID 47 (I): H 9.106 9.106 8.326 0.780 RESID 48 (G): N 116.903 116.903 117.730 -0.827 RESID 48 (G): CA 44.529 44.529 44.100 0.429 RESID 48 (G): H 9.276 9.276 8.355 0.921 RESID 49 (L): N 123.729 123.729 128.062 -4.333 RESID 49 (L): HA 5.441 5.441 5.080 0.361 RESID 49 (L): CA 54.362 54.362 54.085 0.277 RESID 49 (L): CB 45.545 45.545 42.769 2.776 RESID 49 (L): H 8.957 8.957 8.607 0.350 RESID 50 (T): N 120.870 120.870 125.499 -4.629 RESID 50 (T): HA 4.616 4.616 4.466 0.150 RESID 50 (T): H 9.419 9.419 9.197 0.222 RESID 51 (V): HA 4.356 4.356 4.208 0.148 RESID 51 (V): CA 60.110 60.110 60.398 -0.288 RESID 51 (V): CB 32.291 32.291 32.882 -0.591 RESID 52 (A): N 129.415 129.415 131.054 -1.639 RESID 52 (A): CB 19.312 19.312 19.280 0.032 RESID 52 (A): H 9.046 9.046 8.695 0.351 RESID 53 (K): N 125.023 125.023 124.958 0.065 RESID 53 (K): HA 4.089 4.089 4.026 0.063 RESID 53 (K): CA 58.735 58.735 58.386 0.349 RESID 53 (K): CB 32.096 32.096 32.221 -0.125 RESID 53 (K): H 8.811 8.811 8.770 0.041 RESID 54 (K): N 114.126 114.126 113.655 0.471 RESID 54 (K): HA 4.041 4.041 4.273 -0.232 RESID 54 (K): CA 57.953 57.953 57.452 0.501 RESID 54 (K): CB 31.930 31.930 32.356 -0.426 RESID 54 (K): H 8.073 8.073 7.851 0.222 RESID 55 (N): N 115.234 115.234 118.545 -3.311 RESID 55 (N): HA 4.858 4.858 4.800 0.058 RESID 55 (N): CA 53.777 53.777 53.883 -0.105 RESID 55 (N): CB 39.529 39.529 39.389 0.140 RESID 55 (N): H 7.434 7.434 8.110 -0.676 RESID 56 (V): N 121.000 121.000 118.603 2.397 RESID 56 (V): HA 4.173 4.173 4.128 0.045 RESID 56 (V): CA 61.761 61.761 61.300 0.461 RESID 56 (V): CB 33.033 33.033 33.400 -0.367 RESID 56 (V): H 7.764 7.764 7.116 0.648 RESID 57 (R): N 125.781 125.781 125.511 0.270 RESID 57 (R): HA 4.200 4.200 4.064 0.136 RESID 57 (R): CA 58.646 58.646 58.860 -0.214 RESID 57 (R): CB 31.004 31.004 30.431 0.573 RESID 57 (R): H 8.441 8.441 8.661 -0.220 RESID 58 (R): N 118.159 118.159 115.195 2.964 RESID 58 (R): HA 4.594 4.594 4.524 0.070 RESID 58 (R): H 8.250 8.250 8.355 -0.105 RESID 60 (H): N 116.957 116.957 118.415 -1.458 RESID 60 (H): HA 4.435 4.435 4.318 0.117 RESID 60 (H): CA 59.605 59.605 59.056 0.549 RESID 60 (H): CB 29.947 29.947 29.687 0.260 RESID 60 (H): H 7.600 7.600 8.406 -0.806 RESID 61 (E): N 119.542 119.542 118.792 0.750 RESID 61 (E): HA 4.429 4.429 4.253 0.176 RESID 61 (E): CA 57.628 57.628 58.559 -0.931 RESID 61 (E): CB 29.805 29.805 28.607 1.198 RESID 61 (E): H 6.702 6.702 9.011 -2.309 RESID 62 (R): N 120.227 120.227 120.228 -0.001 RESID 62 (R): HA 3.733 3.733 4.115 -0.382 RESID 62 (R): CA 61.531 61.531 58.944 2.587 RESID 62 (R): CB 29.612 29.612 30.338 -0.726 RESID 62 (R): H 7.951 7.951 7.864 0.087 RESID 63 (N): N 116.757 116.757 117.580 -0.823 RESID 63 (N): HA 4.434 4.434 4.493 -0.059 RESID 63 (N): CA 56.208 56.208 56.150 0.058 RESID 63 (N): CB 37.825 37.825 38.538 -0.713 RESID 63 (N): H 8.365 8.365 7.941 0.424 RESID 64 (R): N 123.093 123.093 120.712 2.381 RESID 64 (R): HA 4.056 4.056 4.128 -0.072 RESID 64 (R): CA 60.138 60.138 58.675 1.463 RESID 64 (R): CB 30.832 30.832 29.531 1.301 RESID 64 (R): H 7.770 7.770 7.520 0.250 RESID 65 (I): N 117.911 117.911 118.997 -1.086 RESID 65 (I): HA 3.525 3.525 3.844 -0.319 RESID 65 (I): CA 64.715 64.715 63.338 1.377 RESID 65 (I): CB 37.645 37.645 36.776 0.869 RESID 65 (I): H 8.121 8.121 7.570 0.551 RESID 66 (K): N 122.635 122.635 120.409 2.226 RESID 66 (K): HA 3.771 3.771 4.134 -0.363 RESID 66 (K): CA 60.935 60.935 59.466 1.469 RESID 66 (K): CB 32.424 32.424 32.136 0.288 RESID 66 (K): H 8.337 8.337 7.604 0.733 RESID 67 (R): N 119.137 119.137 119.638 -0.501 RESID 67 (R): HA 4.008 4.008 4.135 -0.127 RESID 67 (R): CA 59.989 59.989 57.771 2.218 RESID 67 (R): CB 30.035 30.035 29.729 0.306 RESID 67 (R): H 8.257 8.257 7.825 0.432 RESID 68 (L): N 119.084 119.084 120.409 -1.325 RESID 68 (L): HA 4.108 4.108 4.123 -0.016 RESID 68 (L): CA 58.022 58.022 58.221 -0.199 RESID 68 (L): CB 41.602 41.602 41.383 0.219 RESID 68 (L): H 8.427 8.427 8.356 0.071 RESID 69 (T): N 118.019 118.019 111.693 6.326 RESID 69 (T): CA 67.701 67.701 65.717 1.984 RESID 69 (T): H 8.433 8.433 8.318 0.115 RESID 70 (R): N 122.713 122.713 119.794 2.919 RESID 70 (R): CA 61.410 61.410 57.566 3.845 RESID 70 (R): CB 30.050 30.050 30.167 -0.117 RESID 70 (R): H 8.346 8.346 7.765 0.581 RESID 71 (E): N 118.890 118.890 119.656 -0.766 RESID 71 (E): HA 4.266 4.266 4.335 -0.069 RESID 71 (E): CA 59.481 59.481 58.504 0.977 RESID 71 (E): CB 29.316 29.316 30.871 -1.555 RESID 71 (E): H 8.334 8.334 7.511 0.823 RESID 72 (S): N 114.922 114.922 117.248 -2.326 RESID 72 (S): HA 4.243 4.243 4.129 0.114 RESID 72 (S): CA 61.292 61.292 61.929 -0.637 RESID 72 (S): CB 63.065 63.065 63.314 -0.249 RESID 72 (S): H 8.205 8.205 8.355 -0.150 RESID 73 (F): N 122.665 122.665 119.005 3.660 RESID 73 (F): HA 3.109 3.109 4.568 -1.459 RESID 73 (F): CB 39.535 39.535 38.394 1.141 RESID 73 (F): H 7.788 7.788 7.969 -0.181 RESID 74 (R): N 119.417 119.417 119.049 0.368 RESID 74 (R): HA 3.897 3.897 4.408 -0.511 RESID 74 (R): CA 59.201 59.201 57.066 2.135 RESID 74 (R): CB 29.981 29.981 31.837 -1.856 RESID 74 (R): H 8.580 8.580 7.400 1.180 RESID 75 (L): N 117.144 117.144 119.299 -2.155 RESID 75 (L): HA 4.096 4.096 4.188 -0.092 RESID 75 (L): CA 57.217 57.217 56.329 0.888 RESID 75 (L): CB 42.788 42.788 42.460 0.328 RESID 75 (L): H 7.903 7.903 7.537 0.366 RESID 76 (R): N 113.888 113.888 116.829 -2.941 RESID 76 (R): HA 4.423 4.423 4.606 -0.183 RESID 76 (R): CA 54.487 54.487 54.756 -0.269 RESID 76 (R): CB 31.867 31.867 30.774 1.093 RESID 76 (R): H 6.736 6.736 7.374 -0.638 RESID 77 (Q): N 120.009 120.009 119.015 0.994 RESID 77 (Q): CA 60.256 60.256 57.113 3.143 RESID 77 (Q): CB 28.588 28.588 29.482 -0.894 RESID 77 (Q): H 7.273 7.273 9.273 -2.000 RESID 78 (H): N 114.954 114.954 117.865 -2.911 RESID 78 (H): HA 4.445 4.445 4.756 -0.311 RESID 78 (H): CA 57.800 57.800 58.145 -0.345 RESID 78 (H): CB 29.402 29.402 30.893 -1.491 RESID 78 (H): H 8.389 8.389 8.541 -0.152 RESID 79 (E): N 118.231 118.231 119.967 -1.736 RESID 79 (E): HA 4.407 4.407 4.367 0.040 RESID 79 (E): CA 55.392 55.392 57.629 -2.237 RESID 79 (E): CB 31.296 31.296 29.377 1.919 RESID 79 (E): H 7.717 7.717 8.917 -1.200 RESID 80 (L): N 119.751 119.751 117.939 1.812 RESID 80 (L): HA 4.554 4.554 4.819 -0.265 RESID 80 (L): H 6.859 6.859 7.720 -0.861 RESID 81 (P): HA 4.571 4.571 4.540 0.031 RESID 81 (P): CA 61.725 61.725 61.767 -0.042 RESID 81 (P): CB 32.332 32.332 32.499 -0.167 RESID 82 (A): N 122.525 122.525 122.652 -0.127 RESID 82 (A): HA 3.758 3.758 4.230 -0.472 RESID 82 (A): CB 15.908 15.908 18.622 -2.715 RESID 82 (A): H 8.425 8.425 8.286 0.139 RESID 83 (M): N 122.963 122.963 124.854 -1.891 RESID 83 (M): HA 4.387 4.387 4.849 -0.462 RESID 83 (M): CA 54.002 54.002 55.471 -1.469 RESID 83 (M): CB 35.655 35.655 35.590 0.065 RESID 83 (M): H 7.851 7.851 8.285 -0.434 RESID 84 (D): N 121.733 121.733 125.199 -3.466 RESID 84 (D): HA 4.752 4.752 5.328 -0.576 RESID 84 (D): CA 53.638 53.638 52.989 0.650 RESID 84 (D): CB 41.990 41.990 42.225 -0.235 RESID 84 (D): H 8.393 8.393 8.409 -0.016 RESID 85 (F): N 121.368 121.368 116.429 4.939 RESID 85 (F): HA 5.956 5.956 5.345 0.611 RESID 85 (F): CB 42.080 42.080 42.095 -0.015 RESID 85 (F): H 8.849 8.849 7.626 1.223 RESID 86 (V): N 120.431 120.431 120.656 -0.225 RESID 86 (V): HA 4.616 4.616 4.581 0.035 RESID 86 (V): CA 60.874 60.874 59.724 1.150 RESID 86 (V): CB 34.882 34.882 36.468 -1.586 RESID 86 (V): H 9.407 9.407 9.231 0.176 RESID 87 (V): N 127.860 127.860 128.806 -0.946 RESID 87 (V): HA 4.617 4.617 4.833 -0.216 RESID 87 (V): CA 61.420 61.420 61.216 0.204 RESID 87 (V): CB 32.122 32.122 33.082 -0.960 RESID 87 (V): H 8.843 8.843 9.170 -0.327 RESID 88 (V): N 128.150 128.150 128.480 -0.330 RESID 88 (V): HA 4.655 4.655 4.923 -0.268 RESID 88 (V): CA 61.265 61.265 60.262 1.003 RESID 88 (V): CB 33.439 33.439 34.891 -1.452 RESID 88 (V): H 9.538 9.538 9.217 0.321 RESID 89 (A): N 128.337 128.337 130.417 -2.080 RESID 89 (A): HA 4.604 4.604 5.017 -0.413 RESID 89 (A): CB 20.871 20.871 20.357 0.514 RESID 89 (A): H 8.170 8.170 8.182 -0.012 RESID 90 (K): N 123.110 123.110 123.914 -0.804 RESID 90 (K): HA 4.477 4.477 4.443 0.034 RESID 90 (K): CA 55.110 55.110 53.771 1.339 RESID 90 (K): CB 33.455 33.455 33.503 -0.048 RESID 90 (K): H 8.231 8.231 8.715 -0.484 RESID 91 (K): N 119.291 119.291 119.783 -0.492 RESID 91 (K): HA 4.048 4.048 4.375 -0.327 RESID 91 (K): CA 59.171 59.171 57.063 2.108 RESID 91 (K): CB 32.219 32.219 32.609 -0.390 RESID 91 (K): H 8.162 8.162 8.340 -0.178 RESID 92 (G): N 112.991 112.991 115.223 -2.232 RESID 92 (G): CA 45.136 45.136 45.278 -0.142 RESID 92 (G): H 8.783 8.783 8.513 0.270 RESID 93 (V): N 122.937 122.937 122.610 0.327 RESID 93 (V): HA 3.730 3.730 3.905 -0.175 RESID 93 (V): CA 64.911 64.911 64.637 0.274 RESID 93 (V): CB 29.998 29.998 31.809 -1.811 RESID 93 (V): H 8.363 8.363 7.405 0.958 RESID 94 (A): N 119.882 119.882 118.991 0.891 RESID 94 (A): HA 4.096 4.096 4.244 -0.148 RESID 94 (A): CB 18.669 18.669 18.133 0.536 RESID 94 (A): H 7.960 7.960 8.243 -0.283 RESID 95 (D): N 114.705 114.705 118.515 -3.810 RESID 95 (D): HA 4.492 4.492 4.726 -0.234 RESID 95 (D): CA 54.861 54.861 53.753 1.108 RESID 95 (D): CB 40.883 40.883 42.276 -1.393 RESID 95 (D): H 7.360 7.360 7.756 -0.396 RESID 96 (L): N 120.424 120.424 122.599 -2.175 RESID 96 (L): HA 4.458 4.458 4.313 0.145 RESID 96 (L): CA 54.357 54.357 55.151 -0.794 RESID 96 (L): CB 42.433 42.433 42.377 0.056 RESID 96 (L): H 7.389 7.389 7.440 -0.051 RESID 97 (D): N 123.018 123.018 122.686 0.332 RESID 97 (D): HA 4.530 4.530 4.603 -0.073 RESID 97 (D): CA 52.835 52.835 52.828 0.007 RESID 97 (D): CB 40.502 40.502 42.203 -1.701 RESID 97 (D): H 8.473 8.473 8.226 0.247 RESID 98 (N): N 117.692 117.692 117.887 -0.195 RESID 98 (N): HA 4.136 4.136 4.452 -0.316 RESID 98 (N): CA 56.865 56.865 56.138 0.727 RESID 98 (N): CB 36.940 36.940 38.246 -1.306 RESID 98 (N): H 8.651 8.651 8.730 -0.079 RESID 99 (R): N 120.819 120.819 120.947 -0.128 RESID 99 (R): HA 4.053 4.053 4.039 0.014 RESID 99 (R): CA 59.498 59.498 58.924 0.574 RESID 99 (R): CB 29.317 29.317 29.822 -0.505 RESID 99 (R): H 8.191 8.191 8.451 -0.260 RESID 100 (A): N 122.928 122.928 121.351 1.577 RESID 100 (A): HA 4.151 4.151 4.081 0.070 RESID 100 (A): CA 55.049 55.049 55.070 -0.021 RESID 100 (A): CB 18.997 18.997 18.293 0.704 RESID 100 (A): H 8.524 8.524 8.448 0.076 RESID 101 (L): N 120.795 120.795 116.013 4.782 RESID 101 (L): HA 4.098 4.098 4.126 -0.028 RESID 101 (L): CA 58.235 58.235 57.930 0.305 RESID 101 (L): CB 41.509 41.509 41.040 0.469 RESID 101 (L): H 8.961 8.961 8.356 0.605 RESID 102 (S): N 115.314 115.314 115.398 -0.084 RESID 102 (S): HA 4.123 4.123 4.160 -0.037 RESID 102 (S): CB 62.761 62.761 62.870 -0.109 RESID 102 (S): H 8.459 8.459 8.082 0.377 RESID 103 (E): N 122.468 122.468 120.808 1.660 RESID 103 (E): HA 4.130 4.130 4.152 -0.022 RESID 103 (E): CA 59.468 59.468 58.432 1.036 RESID 103 (E): CB 29.528 29.528 29.488 0.040 RESID 103 (E): H 8.492 8.492 7.960 0.532 RESID 104 (A): N 123.159 123.159 122.229 0.930 RESID 104 (A): HA 4.090 4.090 4.121 -0.031 RESID 104 (A): CA 55.242 55.242 54.765 0.477 RESID 104 (A): CB 17.827 17.827 18.281 -0.454 RESID 104 (A): H 8.074 8.074 8.473 -0.399 RESID 105 (L): N 116.602 116.602 119.478 -2.876 RESID 105 (L): HA 3.552 3.552 3.922 -0.370 RESID 105 (L): CA 58.404 58.404 58.157 0.247 RESID 105 (L): CB 41.619 41.619 42.053 -0.434 RESID 105 (L): H 8.318 8.318 7.736 0.582 RESID 106 (E): N 117.564 117.564 118.023 -0.459 RESID 106 (E): HA 4.232 4.232 4.238 -0.006 RESID 106 (E): CA 60.416 60.416 58.990 1.426 RESID 106 (E): CB 28.925 28.925 28.904 0.021 RESID 106 (E): H 8.009 8.009 7.999 0.010 RESID 107 (K): N 117.286 117.286 120.182 -2.896 RESID 107 (K): HA 3.974 3.974 4.163 -0.189 RESID 107 (K): CA 59.907 59.907 58.500 1.407 RESID 107 (K): CB 32.381 32.381 31.858 0.523 RESID 107 (K): H 7.787 7.787 7.520 0.267 RESID 108 (L): N 120.504 120.504 116.742 3.762 RESID 108 (L): HA 3.979 3.979 4.454 -0.475 RESID 108 (L): CA 57.817 57.817 58.131 -0.314 RESID 108 (L): CB 42.300 42.300 41.231 1.069 RESID 108 (L): H 7.875 7.875 7.717 0.158 RESID 109 (W): N 120.547 120.547 122.425 -1.878 RESID 109 (W): CA 59.887 59.887 60.653 -0.766 RESID 109 (W): CB 30.763 30.763 30.012 0.751 RESID 109 (W): H 9.048 9.048 8.144 0.904 RESID 110 (R): N 117.678 117.678 117.394 0.284 RESID 110 (R): HA 4.074 4.074 3.581 0.493 RESID 110 (R): CA 60.243 60.243 59.092 1.151 RESID 110 (R): CB 29.641 29.641 29.829 -0.188 RESID 110 (R): H 8.425 8.425 8.043 0.382 RESID 111 (R): N 121.156 121.156 119.109 2.047 RESID 111 (R): HA 4.175 4.175 4.088 0.087 RESID 111 (R): CA 59.068 59.068 58.348 0.720 RESID 111 (R): CB 29.070 29.070 29.915 -0.845 RESID 111 (R): H 8.100 8.100 7.847 0.253 RESID 112 (H): N 118.118 118.118 117.206 0.912 RESID 112 (H): HA 4.303 4.303 4.405 -0.102 RESID 112 (H): CA 61.535 61.535 59.005 2.530 RESID 112 (H): CB 31.917 31.917 31.227 0.690 RESID 112 (H): H 8.250 8.250 7.855 0.395 RESID 113 (C): N 117.579 117.579 119.436 -1.857 RESID 113 (C): HA 4.264 4.264 3.715 0.549 RESID 113 (C): CA 64.136 64.136 62.577 1.559 RESID 113 (C): CB 26.785 26.785 27.346 -0.561 RESID 113 (C): H 8.181 8.181 8.212 -0.031 RESID 114 (R): N 120.172 120.172 116.354 3.818 RESID 114 (R): HA 4.147 4.147 4.306 -0.159 RESID 114 (R): CA 59.050 59.050 55.621 3.429 RESID 114 (R): CB 29.818 29.818 28.986 0.832 RESID 114 (R): H 7.870 7.870 7.563 0.307 RESID 115 (L): N 120.720 120.720 120.645 0.075 RESID 115 (L): HA 4.117 4.117 4.275 -0.158 RESID 115 (L): CA 57.362 57.362 56.250 1.112 RESID 115 (L): CB 41.902 41.902 42.371 -0.469 RESID 115 (L): H 8.690 8.690 7.439 1.251 RESID 116 (A): N 119.118 119.118 120.678 -1.560 RESID 116 (A): HA 4.367 4.367 4.120 0.247 RESID 116 (A): CB 19.088 19.088 19.325 -0.237 RESID 116 (A): H 7.751 7.751 8.197 -0.446 RESID 117 (R): N 117.010 117.010 120.010 -3.000 RESID 117 (R): HA 4.388 4.388 4.495 -0.107 RESID 117 (R): CA 57.046 57.046 55.038 2.007 RESID 117 (R): CB 30.858 30.858 30.158 0.700 RESID 117 (R): H 7.602 7.602 7.492 0.110 RESID 118 (G): N 108.836 108.836 110.401 -1.565 RESID 118 (G): CA 45.566 45.566 45.177 0.389 RESID 118 (G): H 8.087 8.087 8.056 0.031 N HA C CA CB H RESID 4 (L): 5.748 0.257 ----- -1.104 2.251 -0.053 RESID 5 (A): 8.605 -0.109 ----- ----- -2.569 1.104 RESID 6 (F): 5.272 ----- ----- ----- ----- 0.053 RESID 7 (P): ----- -0.143 ----- -1.273 0.645 ----- RESID 8 (R): 8.371 -0.799 ----- 4.046 0.897 0.286 RESID 9 (E): -2.341 -0.158 ----- 1.454 -2.372 1.533 RESID 10 (L): -5.699 0.033 ----- -0.341 0.189 -0.636 RESID 11 (R): -4.171 0.328 ----- 0.547 2.741 0.233 RESID 12 (L): -2.522 -0.483 ----- 0.379 -1.856 -1.087 RESID 13 (L): 1.324 0.001 ----- 1.555 3.441 0.303 RESID 14 (T): -2.138 0.984 ----- ----- ----- -0.005 RESID 16 (S): ----- -0.451 ----- ----- -2.079 ----- RESID 17 (Q): -4.326 -0.308 ----- 1.602 0.078 -0.869 RESID 18 (F): -4.128 ----- ----- -0.030 -0.701 -0.318 RESID 19 (T): 2.154 -0.056 ----- 1.598 0.355 0.761 RESID 20 (F): -0.467 -0.333 ----- ----- -0.228 -0.105 RESID 21 (V): 0.989 -0.777 ----- 1.397 0.541 -1.703 RESID 22 (F): -5.110 -0.213 ----- ----- -0.397 0.023 RESID 23 (Q): -1.308 0.016 ----- 0.793 -0.212 0.367 RESID 24 (Q): -3.622 -0.211 ----- 1.470 -0.963 -0.780 RESID 25 (P): ----- 0.441 ----- 0.827 0.204 ----- RESID 26 (Q): -4.882 ----- ----- 0.645 0.428 0.786 RESID 27 (R): -2.903 0.490 ----- 0.835 4.367 0.246 RESID 28 (A): -7.291 -0.168 ----- ----- 0.906 0.053 RESID 29 (G): -0.254 ----- ----- 1.910 ----- 0.499 RESID 30 (T): -3.650 0.269 ----- ----- ----- 0.812 RESID 31 (P): ----- -0.026 ----- -0.212 -1.119 ----- RESID 32 (Q): -6.225 0.082 ----- -0.285 0.464 -1.131 RESID 33 (I): 0.445 ----- ----- 0.493 3.816 -0.417 RESID 34 (T): -3.903 0.212 ----- -0.536 2.750 -0.114 RESID 35 (I): -5.835 0.665 ----- 0.682 2.362 0.460 RESID 36 (L): 3.406 0.872 ----- -0.777 2.394 0.378 RESID 37 (G): -4.543 ----- ----- 1.195 ----- 0.407 RESID 38 (R): 0.384 -0.043 ----- 0.397 0.603 0.132 RESID 39 (L): 3.015 ----- ----- ----- 1.437 0.487 RESID 40 (N): -2.277 ----- ----- -0.478 -0.121 0.472 RESID 41 (S): -2.648 0.084 ----- ----- -0.288 -0.034 RESID 42 (L): -0.591 0.055 ----- -1.306 1.321 0.233 RESID 43 (G): -0.129 ----- ----- -0.410 ----- 0.332 RESID 44 (H): -5.558 0.327 ----- ----- ----- -0.570 RESID 45 (P): ----- 0.682 ----- -0.199 1.783 ----- RESID 46 (R): -7.219 0.758 ----- 1.353 4.430 1.284 RESID 47 (I): -6.477 1.886 ----- -1.409 2.410 0.780 RESID 48 (G): -0.827 ----- ----- 0.429 ----- 0.921 RESID 49 (L): -4.333 0.361 ----- 0.277 2.776 0.350 RESID 50 (T): -4.629 0.150 ----- ----- ----- 0.222 RESID 51 (V): ----- 0.148 ----- -0.288 -0.591 ----- RESID 52 (A): -1.639 ----- ----- ----- 0.032 0.351 RESID 53 (K): 0.065 0.063 ----- 0.349 -0.125 0.041 RESID 54 (K): 0.471 -0.232 ----- 0.501 -0.426 0.222 RESID 55 (N): -3.311 0.058 ----- -0.105 0.140 -0.676 RESID 56 (V): 2.397 0.045 ----- 0.461 -0.367 0.648 RESID 57 (R): 0.270 0.136 ----- -0.214 0.573 -0.220 RESID 58 (R): 2.964 0.070 ----- ----- ----- -0.105 RESID 60 (H): -1.458 0.117 ----- 0.549 0.260 -0.806 RESID 61 (E): 0.750 0.176 ----- -0.931 1.198 -2.309 RESID 62 (R): -0.001 -0.382 ----- 2.587 -0.726 0.087 RESID 63 (N): -0.823 -0.059 ----- 0.058 -0.713 0.424 RESID 64 (R): 2.381 -0.072 ----- 1.463 1.301 0.250 RESID 65 (I): -1.086 -0.319 ----- 1.377 0.869 0.551 RESID 66 (K): 2.226 -0.363 ----- 1.469 0.288 0.733 RESID 67 (R): -0.501 -0.127 ----- 2.218 0.306 0.432 RESID 68 (L): -1.325 -0.016 ----- -0.199 0.219 0.071 RESID 69 (T): 6.326 ----- ----- 1.984 ----- 0.115 RESID 70 (R): 2.919 ----- ----- 3.845 -0.117 0.581 RESID 71 (E): -0.766 -0.069 ----- 0.977 -1.555 0.823 RESID 72 (S): -2.326 0.114 ----- -0.637 -0.249 -0.150 RESID 73 (F): 3.660 -1.459 ----- ----- 1.141 -0.181 RESID 74 (R): 0.368 -0.511 ----- 2.135 -1.856 1.180 RESID 75 (L): -2.155 -0.092 ----- 0.888 0.328 0.366 RESID 76 (R): -2.941 -0.183 ----- -0.269 1.093 -0.638 RESID 77 (Q): 0.994 ----- ----- 3.143 -0.894 -2.000 RESID 78 (H): -2.911 -0.311 ----- -0.345 -1.491 -0.152 RESID 79 (E): -1.736 0.040 ----- -2.237 1.919 -1.200 RESID 80 (L): 1.812 -0.265 ----- ----- ----- -0.861 RESID 81 (P): ----- 0.031 ----- -0.042 -0.167 ----- RESID 82 (A): -0.127 -0.472 ----- ----- -2.715 0.139 RESID 83 (M): -1.891 -0.462 ----- -1.469 0.065 -0.434 RESID 84 (D): -3.466 -0.576 ----- 0.650 -0.235 -0.016 RESID 85 (F): 4.939 0.611 ----- ----- -0.015 1.223 RESID 86 (V): -0.225 0.035 ----- 1.150 -1.586 0.176 RESID 87 (V): -0.946 -0.216 ----- 0.204 -0.960 -0.327 RESID 88 (V): -0.330 -0.268 ----- 1.003 -1.452 0.321 RESID 89 (A): -2.080 -0.413 ----- ----- 0.514 -0.012 RESID 90 (K): -0.804 0.034 ----- 1.339 -0.048 -0.484 RESID 91 (K): -0.492 -0.327 ----- 2.108 -0.390 -0.178 RESID 92 (G): -2.232 ----- ----- -0.142 ----- 0.270 RESID 93 (V): 0.327 -0.175 ----- 0.274 -1.811 0.958 RESID 94 (A): 0.891 -0.148 ----- ----- 0.536 -0.283 RESID 95 (D): -3.810 -0.234 ----- 1.108 -1.393 -0.396 RESID 96 (L): -2.175 0.145 ----- -0.794 0.056 -0.051 RESID 97 (D): 0.332 -0.073 ----- 0.007 -1.701 0.247 RESID 98 (N): -0.195 -0.316 ----- 0.727 -1.306 -0.079 RESID 99 (R): -0.128 0.014 ----- 0.574 -0.505 -0.260 RESID 100 (A): 1.577 0.070 ----- -0.021 0.704 0.076 RESID 101 (L): 4.782 -0.028 ----- 0.305 0.469 0.605 RESID 102 (S): -0.084 -0.037 ----- ----- -0.109 0.377 RESID 103 (E): 1.660 -0.022 ----- 1.036 0.040 0.532 RESID 104 (A): 0.930 -0.031 ----- 0.477 -0.454 -0.399 RESID 105 (L): -2.876 -0.370 ----- 0.247 -0.434 0.582 RESID 106 (E): -0.459 -0.006 ----- 1.426 0.021 0.010 RESID 107 (K): -2.896 -0.189 ----- 1.407 0.523 0.267 RESID 108 (L): 3.762 -0.475 ----- -0.314 1.069 0.158 RESID 109 (W): -1.878 ----- ----- -0.766 0.751 0.904 RESID 110 (R): 0.284 0.493 ----- 1.151 -0.188 0.382 RESID 111 (R): 2.047 0.087 ----- 0.720 -0.845 0.253 RESID 112 (H): 0.912 -0.102 ----- 2.530 0.690 0.395 RESID 113 (C): -1.857 0.549 ----- 1.559 -0.561 -0.031 RESID 114 (R): 3.818 -0.159 ----- 3.429 0.832 0.307 RESID 115 (L): 0.075 -0.158 ----- 1.112 -0.469 1.251 RESID 116 (A): -1.560 0.247 ----- ----- -0.237 -0.446 RESID 117 (R): -3.000 -0.107 ----- 2.007 0.700 0.110 RESID 118 (G): -1.565 ----- ----- 0.389 ----- 0.031 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 106 Average Difference: 0.702 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 108 Average Difference: 0.006 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 92 Average Difference: -0.640 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 100 Average Difference: -0.205 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 106 Average Difference: -0.089 +/- 0.641 ppm