For BMRB entry 17706: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 113.904 2.520 RESID 2 (S): HA 4.388 4.388 4.556 -0.168 RESID 2 (S): CA 55.432 55.432 57.535 -2.103 RESID 2 (S): CB 60.935 60.935 64.166 -3.231 RESID 2 (S): H 8.112 8.112 8.173 -0.061 RESID 3 (Y): N 121.580 121.580 117.091 4.489 RESID 3 (Y): HA 4.637 4.637 4.211 0.426 RESID 3 (Y): CB 35.822 35.822 38.307 -2.485 RESID 3 (Y): H 8.182 8.182 8.062 0.120 RESID 4 (G): N 109.681 109.681 107.854 1.827 RESID 4 (G): CA 42.434 42.434 44.763 -2.329 RESID 4 (G): H 8.361 8.361 8.532 -0.171 RESID 5 (R): N 120.061 120.061 122.040 -1.979 RESID 5 (R): HA 4.579 4.579 4.321 0.258 RESID 5 (R): H 7.950 7.950 8.388 -0.438 RESID 8 (P): HA 4.276 4.276 4.521 -0.245 RESID 8 (P): CA 60.335 60.335 63.571 -3.236 RESID 8 (P): CB 28.836 28.836 30.267 -1.431 RESID 9 (D): N 117.712 117.712 119.144 -1.432 RESID 9 (D): HA 4.547 4.547 4.806 -0.259 RESID 9 (D): CB 36.986 36.986 41.820 -4.834 RESID 9 (D): H 8.479 8.479 7.966 0.513 RESID 10 (V): N 118.590 118.590 118.262 0.328 RESID 10 (V): HA 4.024 4.024 3.833 0.191 RESID 10 (V): CA 60.015 60.015 64.718 -4.703 RESID 10 (V): CB 28.938 28.938 31.336 -2.398 RESID 10 (V): H 7.627 7.627 7.749 -0.122 RESID 11 (E): N 122.294 122.294 119.607 2.687 RESID 11 (E): HA 4.043 4.043 4.283 -0.240 RESID 11 (E): CA 55.341 55.341 56.895 -1.554 RESID 11 (E): CB 26.350 26.350 29.539 -3.189 RESID 11 (E): H 8.507 8.507 8.329 0.178 RESID 12 (G): N 107.496 107.496 106.756 0.740 RESID 12 (G): CA 42.239 42.239 44.865 -2.626 RESID 12 (G): H 8.063 8.063 7.837 0.226 RESID 13 (M): N 118.513 118.513 120.129 -1.616 RESID 13 (M): CB 30.961 30.961 33.463 -2.502 RESID 13 (M): H 7.462 7.462 7.561 -0.099 RESID 14 (T): N 119.367 119.367 119.820 -0.453 RESID 14 (T): HA 4.524 4.524 4.256 0.268 RESID 14 (T): CB 67.348 67.348 69.290 -1.942 RESID 14 (T): H 9.031 9.031 8.380 0.651 RESID 15 (S): N 123.278 123.278 113.680 9.598 RESID 15 (S): HA 5.230 5.230 4.183 1.047 RESID 15 (S): CA 56.244 56.244 58.357 -2.113 RESID 15 (S): CB 61.823 61.823 62.089 -0.266 RESID 15 (S): H 9.223 9.223 8.028 1.195 RESID 16 (L): N 123.351 123.351 122.023 1.328 RESID 16 (L): HA 5.027 5.027 4.304 0.723 RESID 16 (L): CB 40.969 40.969 43.469 -2.500 RESID 16 (L): H 9.396 9.396 7.462 1.934 RESID 17 (K): N 124.202 124.202 122.534 1.668 RESID 17 (K): HA 4.610 4.610 5.758 -1.148 RESID 17 (K): CB 32.081 32.081 36.411 -4.330 RESID 17 (K): H 9.263 9.263 9.090 0.173 RESID 18 (V): N 130.111 130.111 119.310 10.801 RESID 18 (V): HA 4.755 4.755 4.844 -0.089 RESID 18 (V): CB 30.590 30.590 35.506 -4.916 RESID 18 (V): H 9.247 9.247 7.891 1.356 RESID 19 (D): N 125.168 125.168 122.999 2.169 RESID 19 (D): HA 5.220 5.220 4.979 0.241 RESID 19 (D): CA 50.511 50.511 52.194 -1.683 RESID 19 (D): CB 42.315 42.315 43.740 -1.425 RESID 19 (D): H 9.269 9.269 8.940 0.329 RESID 20 (N): N 112.069 112.069 114.570 -2.501 RESID 20 (N): HA 4.533 4.533 4.372 0.161 RESID 20 (N): CB 34.471 34.471 38.259 -3.788 RESID 20 (N): H 8.434 8.434 8.808 -0.374 RESID 21 (L): N 115.213 115.213 113.123 2.090 RESID 21 (L): HA 4.361 4.361 4.408 -0.047 RESID 21 (L): CB 40.669 40.669 42.520 -1.851 RESID 21 (L): H 7.446 7.446 7.658 -0.212 RESID 22 (T): N 111.646 111.646 110.143 1.503 RESID 22 (T): HA 4.358 4.358 4.523 -0.165 RESID 22 (T): CA 57.847 57.847 60.383 -2.536 RESID 22 (T): CB 67.874 67.874 70.587 -2.713 RESID 22 (T): H 8.341 8.341 7.889 0.452 RESID 23 (Y): N 121.961 121.961 116.918 5.043 RESID 23 (Y): HA 4.332 4.332 4.992 -0.660 RESID 23 (Y): CA 56.013 56.013 58.514 -2.501 RESID 23 (Y): CB 34.030 34.030 37.616 -3.586 RESID 23 (Y): H 8.574 8.574 8.789 -0.215 RESID 24 (R): N 115.017 115.017 117.037 -2.020 RESID 24 (R): HA 4.243 4.243 4.558 -0.315 RESID 24 (R): CA 52.918 52.918 54.742 -1.824 RESID 24 (R): CB 27.167 27.167 31.403 -4.236 RESID 24 (R): H 7.306 7.306 7.435 -0.129 RESID 25 (T): N 119.202 119.202 117.580 1.622 RESID 25 (T): HA 4.028 4.028 4.227 -0.199 RESID 25 (T): CA 62.017 62.017 64.252 -2.235 RESID 25 (T): CB 65.531 65.531 69.436 -3.905 RESID 25 (T): H 7.336 7.336 7.506 -0.170 RESID 26 (S): N 124.278 124.278 114.989 9.289 RESID 26 (S): HA 4.844 4.844 4.893 -0.049 RESID 26 (S): CA 52.638 52.638 55.443 -2.805 RESID 26 (S): CB 61.560 61.560 65.637 -4.077 RESID 26 (S): H 8.341 8.341 7.923 0.418 RESID 27 (P): HA 4.013 4.013 4.428 -0.415 RESID 27 (P): CA 62.775 62.775 65.247 -2.472 RESID 28 (D): N 115.653 115.653 117.153 -1.500 RESID 28 (D): HA 4.374 4.374 4.497 -0.123 RESID 28 (D): CA 54.447 54.447 57.224 -2.777 RESID 28 (D): CB 38.036 38.036 40.759 -2.723 RESID 28 (D): H 8.012 8.012 8.759 -0.747 RESID 29 (T): N 118.138 118.138 117.327 0.811 RESID 29 (T): HA 3.902 3.902 4.144 -0.242 RESID 29 (T): CA 62.742 62.742 66.519 -3.777 RESID 29 (T): CB 65.388 65.388 68.795 -3.407 RESID 29 (T): H 7.772 7.772 7.481 0.291 RESID 30 (L): N 118.852 118.852 121.508 -2.656 RESID 30 (L): HA 4.048 4.048 4.320 -0.272 RESID 30 (L): CA 54.961 54.961 57.653 -2.692 RESID 30 (L): CB 39.534 39.534 41.450 -1.916 RESID 30 (L): H 7.434 7.434 7.772 -0.338 RESID 31 (R): N 119.106 119.106 119.634 -0.528 RESID 31 (R): HA 3.628 3.628 4.058 -0.430 RESID 31 (R): CA 57.985 57.985 58.895 -0.910 RESID 31 (R): H 8.563 8.563 8.304 0.259 RESID 32 (R): N 115.807 115.807 118.891 -3.084 RESID 32 (R): HA 4.056 4.056 4.272 -0.216 RESID 32 (R): CA 56.295 56.295 58.947 -2.652 RESID 32 (R): CB 27.358 27.358 30.452 -3.094 RESID 32 (R): H 7.780 7.780 7.621 0.159 RESID 33 (V): N 115.238 115.238 119.655 -4.417 RESID 33 (V): HA 3.909 3.909 3.797 0.112 RESID 33 (V): CA 62.241 62.241 66.438 -4.197 RESID 33 (V): CB 29.263 29.263 31.847 -2.584 RESID 33 (V): H 7.778 7.778 8.601 -0.823 RESID 34 (F): N 116.326 116.326 115.280 1.046 RESID 34 (F): HA 4.502 4.502 4.938 -0.436 RESID 34 (F): CB 36.139 36.139 40.174 -4.035 RESID 34 (F): H 8.256 8.256 8.157 0.099 RESID 35 (E): N 119.225 119.225 121.988 -2.763 RESID 35 (E): HA 5.062 5.062 4.042 1.020 RESID 35 (E): CA 54.671 54.671 59.744 -5.073 RESID 35 (E): CB 25.902 25.902 29.233 -3.331 RESID 35 (E): H 8.619 8.619 8.129 0.490 RESID 36 (K): N 118.414 118.414 117.793 0.621 RESID 36 (K): HA 3.886 3.886 4.180 -0.294 RESID 36 (K): CA 55.130 55.130 58.231 -3.101 RESID 36 (K): CB 28.962 28.962 31.829 -2.867 RESID 36 (K): H 6.870 6.870 7.931 -1.061 RESID 37 (Y): N 115.035 115.035 119.345 -4.310 RESID 37 (Y): HA 4.310 4.310 4.311 -0.001 RESID 37 (Y): CA 55.763 55.763 60.163 -4.400 RESID 37 (Y): CB 36.453 36.453 39.019 -2.566 RESID 37 (Y): H 7.619 7.619 7.744 -0.125 RESID 38 (G): N 104.721 104.721 106.204 -1.483 RESID 38 (G): CA 41.382 41.382 45.191 -3.809 RESID 38 (G): H 7.363 7.363 7.807 -0.444 RESID 39 (R): N 115.782 115.782 120.251 -4.469 RESID 39 (R): HA 4.378 4.378 4.555 -0.177 RESID 39 (R): CA 54.444 54.444 54.857 -0.413 RESID 39 (R): H 7.996 7.996 8.487 -0.491 RESID 40 (V): N 130.211 130.211 127.192 3.019 RESID 40 (V): HA 3.646 3.646 3.557 0.089 RESID 40 (V): CA 59.296 59.296 60.906 -1.610 RESID 40 (V): CB 30.160 30.160 30.579 -0.419 RESID 40 (V): H 8.862 8.862 8.579 0.283 RESID 41 (G): N 115.326 115.326 111.140 4.186 RESID 41 (G): CA 42.700 42.700 46.055 -3.355 RESID 41 (G): H 9.073 9.073 8.055 1.018 RESID 42 (D): N 115.706 115.706 117.617 -1.911 RESID 42 (D): HA 4.693 4.693 4.825 -0.132 RESID 42 (D): CB 41.207 41.207 43.776 -2.569 RESID 42 (D): H 7.353 7.353 7.366 -0.013 RESID 43 (V): N 122.699 122.699 120.169 2.530 RESID 43 (V): HA 4.691 4.691 4.669 0.022 RESID 43 (V): CB 31.847 31.847 34.665 -2.818 RESID 43 (V): H 7.451 7.451 8.413 -0.962 RESID 44 (Y): N 126.254 126.254 125.254 1.000 RESID 44 (Y): HA 5.095 5.095 3.687 1.408 RESID 44 (Y): CA 52.512 52.512 57.264 -4.752 RESID 44 (Y): H 9.156 9.156 8.041 1.115 RESID 45 (I): N 129.723 129.723 121.511 8.212 RESID 45 (I): HA 4.280 4.280 4.262 0.018 RESID 45 (I): CB 35.778 35.778 39.911 -4.133 RESID 45 (I): H 8.201 8.201 7.150 1.051 RESID 46 (P): HA 3.705 3.705 4.407 -0.702 RESID 46 (P): CA 59.668 59.668 62.818 -3.150 RESID 47 (R): N 119.862 119.862 118.576 1.286 RESID 47 (R): HA 4.642 4.642 3.730 0.912 RESID 47 (R): CB 29.579 29.579 29.638 -0.059 RESID 47 (R): H 8.340 8.340 8.238 0.102 RESID 48 (D): N 123.986 123.986 115.263 8.723 RESID 48 (D): HA 4.380 4.380 4.764 -0.384 RESID 48 (D): CA 52.101 52.101 53.515 -1.414 RESID 48 (D): CB 40.610 40.610 43.602 -2.993 RESID 48 (D): H 8.681 8.681 7.978 0.703 RESID 49 (R): N 126.275 126.275 118.160 8.115 RESID 49 (R): HA 3.812 3.812 4.307 -0.495 RESID 49 (R): CA 55.307 55.307 55.263 0.044 RESID 49 (R): CB 27.169 27.169 31.132 -3.963 RESID 49 (R): H 8.738 8.738 8.197 0.541 RESID 50 (Y): N 117.791 117.791 115.791 2.000 RESID 50 (Y): HA 4.596 4.596 4.820 -0.224 RESID 50 (Y): CB 35.574 35.574 39.959 -4.385 RESID 50 (Y): H 8.523 8.523 7.758 0.765 RESID 51 (T): N 110.505 110.505 109.329 1.176 RESID 51 (T): HA 4.235 4.235 4.496 -0.261 RESID 51 (T): CA 59.228 59.228 61.786 -2.558 RESID 51 (T): CB 67.318 67.318 70.601 -3.283 RESID 51 (T): H 9.066 9.066 7.608 1.458 RESID 52 (K): N 113.729 113.729 121.187 -7.458 RESID 52 (K): HA 3.931 3.931 3.935 -0.004 RESID 52 (K): CA 54.646 54.646 57.928 -3.282 RESID 52 (K): H 7.860 7.860 8.258 -0.398 RESID 53 (E): N 119.127 119.127 114.134 4.993 RESID 53 (E): HA 4.340 4.340 4.478 -0.138 RESID 53 (E): CA 53.567 53.567 55.741 -2.174 RESID 53 (E): H 7.721 7.721 8.394 -0.673 RESID 54 (S): N 116.299 116.299 116.909 -0.610 RESID 54 (S): HA 4.333 4.333 4.301 0.032 RESID 54 (S): CB 61.019 61.019 63.578 -2.559 RESID 54 (S): H 8.654 8.654 8.790 -0.136 RESID 55 (R): N 121.221 121.221 116.387 4.834 RESID 55 (R): HA 4.133 4.133 3.863 0.270 RESID 55 (R): CA 55.375 55.375 57.488 -2.113 RESID 55 (R): CB 28.161 28.161 27.398 0.763 RESID 55 (R): H 8.012 8.012 8.215 -0.203 RESID 56 (G): N 106.752 106.752 106.594 0.158 RESID 56 (G): CA 42.905 42.905 45.632 -2.727 RESID 56 (G): H 8.405 8.405 8.319 0.086 RESID 57 (F): N 112.983 112.983 113.857 -0.874 RESID 57 (F): HA 5.596 5.596 4.716 0.880 RESID 57 (F): CA 51.481 51.481 55.984 -4.503 RESID 57 (F): CB 39.229 39.229 39.905 -0.676 RESID 57 (F): H 6.914 6.914 7.127 -0.213 RESID 58 (A): N 118.236 118.236 120.298 -2.062 RESID 58 (A): HA 4.767 4.767 4.435 0.332 RESID 58 (A): CA 46.720 46.720 51.329 -4.609 RESID 58 (A): CB 23.251 23.251 21.904 1.347 RESID 58 (A): H 8.821 8.821 8.252 0.569 RESID 59 (F): N 115.842 115.842 120.314 -4.472 RESID 59 (F): HA 5.701 5.701 5.156 0.545 RESID 59 (F): CA 53.534 53.534 55.875 -2.341 RESID 59 (F): H 8.991 8.991 8.673 0.318 RESID 60 (V): N 122.916 122.916 126.115 -3.199 RESID 60 (V): HA 4.254 4.254 3.931 0.323 RESID 60 (V): CA 58.598 58.598 63.051 -4.453 RESID 60 (V): CB 30.714 30.714 32.479 -1.765 RESID 60 (V): H 8.625 8.625 7.865 0.760 RESID 61 (R): N 124.385 124.385 122.273 2.112 RESID 61 (R): HA 5.411 5.411 5.371 0.040 RESID 61 (R): CA 50.673 50.673 54.728 -4.055 RESID 61 (R): CB 29.124 29.124 34.734 -5.610 RESID 61 (R): H 8.780 8.780 8.737 0.043 RESID 62 (F): N 122.679 122.679 118.396 4.283 RESID 62 (F): HA 4.851 4.851 5.091 -0.240 RESID 62 (F): CA 54.520 54.520 55.888 -1.368 RESID 62 (F): CB 39.441 39.441 43.021 -3.580 RESID 62 (F): H 9.251 9.251 8.341 0.910 RESID 63 (H): N 119.799 119.799 117.024 2.775 RESID 63 (H): HA 4.359 4.359 4.859 -0.500 RESID 63 (H): CA 56.936 56.936 55.797 1.139 RESID 63 (H): CB 27.011 27.011 31.653 -4.642 RESID 63 (H): H 8.022 8.022 8.969 -0.947 RESID 64 (D): N 119.751 119.751 119.481 0.270 RESID 64 (D): HA 5.055 5.055 5.053 0.002 RESID 64 (D): CA 50.044 50.044 52.620 -2.576 RESID 64 (D): CB 40.993 40.993 43.428 -2.435 RESID 64 (D): H 9.140 9.140 8.005 1.135 RESID 65 (K): N 127.656 127.656 127.091 0.565 RESID 65 (K): HA 3.840 3.840 4.051 -0.211 RESID 65 (K): CA 56.957 56.957 58.348 -1.391 RESID 65 (K): CB 30.072 30.072 31.977 -1.905 RESID 65 (K): H 8.779 8.779 8.783 -0.004 RESID 66 (R): N 118.552 118.552 118.386 0.166 RESID 66 (R): HA 4.068 4.068 4.232 -0.164 RESID 66 (R): CB 26.514 26.514 29.974 -3.460 RESID 66 (R): H 8.598 8.598 8.825 -0.227 RESID 67 (D): N 119.596 119.596 120.769 -1.173 RESID 67 (D): HA 4.203 4.203 4.658 -0.455 RESID 67 (D): CA 53.955 53.955 56.543 -2.588 RESID 67 (D): H 7.079 7.079 7.806 -0.727 RESID 68 (A): N 119.561 119.561 122.954 -3.393 RESID 68 (A): HA 2.896 2.896 3.659 -0.763 RESID 68 (A): CA 51.522 51.522 54.930 -3.408 RESID 68 (A): CB 15.355 15.355 18.393 -3.038 RESID 68 (A): H 6.810 6.810 7.998 -1.188 RESID 69 (E): N 117.453 117.453 118.471 -1.018 RESID 69 (E): HA 3.648 3.648 3.993 -0.345 RESID 69 (E): CA 56.927 56.927 59.109 -2.182 RESID 69 (E): CB 26.724 26.724 29.612 -2.888 RESID 69 (E): H 8.008 8.008 8.010 -0.002 RESID 70 (D): N 120.370 120.370 119.868 0.502 RESID 70 (D): HA 4.268 4.268 4.469 -0.201 RESID 70 (D): CA 54.239 54.239 56.902 -2.663 RESID 70 (D): CB 37.290 37.290 40.376 -3.086 RESID 70 (D): H 8.008 8.008 7.657 0.351 RESID 71 (A): N 122.195 122.195 121.405 0.790 RESID 71 (A): HA 2.827 2.827 3.694 -0.867 RESID 71 (A): CA 51.472 51.472 54.694 -3.222 RESID 71 (A): CB 16.928 16.928 17.972 -1.044 RESID 71 (A): H 8.123 8.123 7.721 0.402 RESID 72 (M): N 118.587 118.587 113.464 5.123 RESID 72 (M): HA 3.644 3.644 4.395 -0.751 RESID 72 (M): CA 57.019 57.019 57.997 -0.978 RESID 72 (M): CB 30.002 30.002 32.963 -2.961 RESID 72 (M): H 8.303 8.303 7.550 0.753 RESID 73 (D): N 116.865 116.865 120.999 -4.134 RESID 73 (D): HA 4.319 4.319 4.479 -0.160 RESID 73 (D): CB 37.919 37.919 41.036 -3.117 RESID 73 (D): H 7.696 7.696 7.929 -0.233 RESID 74 (A): N 118.013 118.013 118.370 -0.357 RESID 74 (A): HA 4.112 4.112 4.498 -0.386 RESID 74 (A): CA 51.058 51.058 52.670 -1.613 RESID 74 (A): CB 17.366 17.366 20.606 -3.240 RESID 74 (A): H 7.298 7.298 7.405 -0.107 RESID 75 (M): N 112.292 112.292 115.366 -3.074 RESID 75 (M): HA 4.729 4.729 4.545 0.184 RESID 75 (M): CA 50.438 50.438 54.535 -4.097 RESID 75 (M): H 8.041 8.041 7.522 0.519 RESID 76 (D): N 119.960 119.960 120.443 -0.483 RESID 76 (D): HA 4.390 4.390 4.354 0.035 RESID 76 (D): CA 54.835 54.835 56.154 -1.319 RESID 76 (D): CB 38.427 38.427 40.517 -2.090 RESID 76 (D): H 7.800 7.800 7.640 0.160 RESID 77 (G): N 117.720 117.720 114.547 3.173 RESID 77 (G): CA 42.772 42.772 45.004 -2.232 RESID 77 (G): H 8.604 8.604 8.286 0.318 RESID 78 (A): N 123.735 123.735 122.944 0.791 RESID 78 (A): HA 4.303 4.303 4.486 -0.183 RESID 78 (A): CA 49.091 49.091 51.957 -2.866 RESID 78 (A): CB 17.192 17.192 20.607 -3.415 RESID 78 (A): H 7.912 7.912 7.879 0.033 RESID 79 (V): N 118.725 118.725 117.359 1.366 RESID 79 (V): HA 4.627 4.627 4.828 -0.201 RESID 79 (V): CB 29.698 29.698 34.189 -4.491 RESID 79 (V): H 8.068 8.068 8.089 -0.021 RESID 80 (L): N 129.443 129.443 129.574 -0.131 RESID 80 (L): HA 4.550 4.550 4.183 0.367 RESID 80 (L): CB 42.418 42.418 42.442 -0.024 RESID 80 (L): H 8.889 8.889 8.720 0.169 RESID 81 (D): N 129.558 129.558 114.894 14.664 RESID 81 (D): HA 4.227 4.227 4.715 -0.488 RESID 81 (D): CA 52.030 52.030 54.569 -2.539 RESID 81 (D): CB 37.032 37.032 42.005 -4.973 RESID 81 (D): H 9.425 9.425 7.990 1.435 RESID 82 (G): N 100.653 100.653 107.258 -6.605 RESID 82 (G): CA 42.597 42.597 44.879 -2.282 RESID 82 (G): H 8.005 8.005 8.257 -0.252 RESID 83 (R): N 120.115 120.115 119.782 0.333 RESID 83 (R): HA 4.543 4.543 4.789 -0.246 RESID 83 (R): CA 51.375 51.375 54.694 -3.319 RESID 83 (R): CB 30.333 30.333 32.035 -1.702 RESID 83 (R): H 7.494 7.494 7.873 -0.379 RESID 84 (E): N 121.248 121.248 118.629 2.619 RESID 84 (E): HA 4.301 4.301 5.361 -1.060 RESID 84 (E): CA 53.137 53.137 55.449 -2.312 RESID 84 (E): CB 26.935 26.935 31.816 -4.881 RESID 84 (E): H 8.349 8.349 8.461 -0.112 RESID 85 (L): N 128.085 128.085 118.305 9.780 RESID 85 (L): HA 4.557 4.557 4.730 -0.173 RESID 85 (L): CB 40.575 40.575 45.664 -5.089 RESID 85 (L): H 9.361 9.361 7.912 1.449 RESID 86 (R): N 121.116 121.116 120.028 1.088 RESID 86 (R): HA 5.165 5.165 5.055 0.110 RESID 86 (R): CA 51.312 51.312 53.993 -2.681 RESID 86 (R): CB 29.376 29.376 34.464 -5.088 RESID 86 (R): H 7.484 7.484 8.966 -1.482 RESID 87 (V): N 126.175 126.175 122.323 3.852 RESID 87 (V): HA 5.013 5.013 5.002 0.011 RESID 87 (V): CA 58.310 58.310 60.926 -2.616 RESID 87 (V): CB 31.333 31.333 34.227 -2.894 RESID 87 (V): H 9.376 9.376 8.449 0.927 RESID 88 (Q): N 122.141 122.141 123.711 -1.570 RESID 88 (Q): HA 4.979 4.979 4.652 0.327 RESID 88 (Q): CA 50.631 50.631 53.515 -2.884 RESID 88 (Q): CB 30.515 30.515 31.821 -1.306 RESID 88 (Q): H 8.496 8.496 8.746 -0.250 RESID 89 (M): N 121.805 121.805 119.924 1.881 RESID 89 (M): HA 4.597 4.597 4.396 0.201 RESID 89 (M): CB 28.654 28.654 31.813 -3.159 RESID 89 (M): H 8.738 8.738 8.781 -0.043 RESID 90 (A): N 127.625 127.625 129.581 -1.956 RESID 90 (A): HA 4.595 4.595 4.227 0.368 RESID 90 (A): CB 16.432 16.432 19.591 -3.159 RESID 90 (A): H 8.643 8.643 8.430 0.213 RESID 91 (R): HA 4.200 4.200 4.298 -0.098 RESID 91 (R): CA 54.040 54.040 56.172 -2.132 RESID 91 (R): CB 28.411 28.411 30.165 -1.754 RESID 91 (R): H 10.211 10.211 8.752 1.459 RESID 92 (Y): N 120.061 120.061 118.783 1.278 RESID 92 (Y): CB 36.766 36.766 39.971 -3.205 RESID 92 (Y): H 8.170 8.170 7.476 0.694 RESID 93 (G): N 109.723 109.723 108.482 1.241 RESID 93 (G): CA 41.898 41.898 45.611 -3.713 RESID 93 (G): H 8.318 8.318 8.704 -0.386 RESID 94 (R): N 120.983 120.983 118.561 2.422 RESID 94 (R): HA 4.207 4.207 4.620 -0.413 RESID 94 (R): CB 28.149 28.149 30.008 -1.859 RESID 94 (R): H 8.049 8.049 7.697 0.352 RESID 97 (D): N 119.731 119.731 114.564 5.167 RESID 97 (D): HA 4.504 4.504 4.527 -0.023 RESID 97 (D): CB 38.288 38.288 39.897 -1.609 RESID 97 (D): H 8.189 8.189 8.106 0.083 RESID 98 (S): N 115.957 115.957 115.967 -0.010 RESID 98 (S): HA 4.292 4.292 4.183 0.109 RESID 98 (S): CA 55.578 55.578 60.655 -5.077 RESID 98 (S): H 8.071 8.071 8.455 -0.384 RESID 99 (H): CB 26.829 26.829 29.939 -3.110 RESID 100 (H): CB 26.620 26.620 28.915 -2.295 RESID 100 (H): H 8.293 8.293 7.432 0.861 N HA C CA CB H RESID 3 (Y): 4.489 0.426 ----- ----- -2.485 0.120 RESID 4 (G): 1.827 ----- ----- -2.329 ----- -0.171 RESID 5 (R): -1.979 0.258 ----- ----- ----- -0.438 RESID 8 (P): ----- -0.245 ----- -3.236 -1.431 ----- RESID 9 (D): -1.432 -0.259 ----- ----- -4.834 0.513 RESID 10 (V): 0.328 0.191 ----- -4.703 -2.398 -0.122 RESID 11 (E): 2.687 -0.240 ----- -1.554 -3.189 0.178 RESID 12 (G): 0.740 ----- ----- -2.626 ----- 0.226 RESID 13 (M): -1.616 ----- ----- ----- -2.502 -0.099 RESID 14 (T): -0.453 0.268 ----- ----- -1.942 0.651 RESID 15 (S): 9.598 1.047 ----- -2.113 -0.266 1.195 RESID 16 (L): 1.328 0.723 ----- ----- -2.500 1.934 RESID 17 (K): 1.668 -1.148 ----- ----- -4.330 0.173 RESID 18 (V): 10.801 -0.089 ----- ----- -4.916 1.356 RESID 19 (D): 2.169 0.241 ----- -1.683 -1.425 0.329 RESID 20 (N): -2.501 0.161 ----- ----- -3.788 -0.374 RESID 21 (L): 2.090 -0.047 ----- ----- -1.851 -0.212 RESID 22 (T): 1.503 -0.165 ----- -2.536 -2.713 0.452 RESID 23 (Y): 5.043 -0.660 ----- -2.501 -3.586 -0.215 RESID 24 (R): -2.020 -0.315 ----- -1.824 -4.236 -0.129 RESID 25 (T): 1.622 -0.199 ----- -2.235 -3.905 -0.170 RESID 26 (S): 9.289 -0.049 ----- -2.805 -4.077 0.418 RESID 27 (P): ----- -0.415 ----- -2.472 ----- ----- RESID 28 (D): -1.500 -0.123 ----- -2.777 -2.723 -0.747 RESID 29 (T): 0.811 -0.242 ----- -3.777 -3.407 0.291 RESID 30 (L): -2.656 -0.272 ----- -2.692 -1.916 -0.338 RESID 31 (R): -0.528 -0.430 ----- -0.910 ----- 0.259 RESID 32 (R): -3.084 -0.216 ----- -2.652 -3.094 0.159 RESID 33 (V): -4.417 0.112 ----- -4.197 -2.584 -0.823 RESID 34 (F): 1.046 -0.436 ----- ----- -4.035 0.099 RESID 35 (E): -2.763 1.020 ----- -5.073 -3.331 0.490 RESID 36 (K): 0.621 -0.294 ----- -3.101 -2.867 -1.061 RESID 37 (Y): -4.310 -0.001 ----- -4.400 -2.566 -0.125 RESID 38 (G): -1.483 ----- ----- -3.809 ----- -0.444 RESID 39 (R): -4.469 -0.177 ----- -0.413 ----- -0.491 RESID 40 (V): 3.019 0.089 ----- -1.610 -0.419 0.283 RESID 41 (G): 4.186 ----- ----- -3.355 ----- 1.018 RESID 42 (D): -1.911 -0.132 ----- ----- -2.569 -0.013 RESID 43 (V): 2.530 0.022 ----- ----- -2.818 -0.962 RESID 44 (Y): 1.000 1.408 ----- -4.752 ----- 1.115 RESID 45 (I): 8.212 0.018 ----- ----- -4.133 1.051 RESID 46 (P): ----- -0.702 ----- -3.150 ----- ----- RESID 47 (R): 1.286 0.912 ----- ----- -0.059 0.102 RESID 48 (D): 8.723 -0.384 ----- -1.414 -2.993 0.703 RESID 49 (R): 8.115 -0.495 ----- 0.044 -3.963 0.541 RESID 50 (Y): 2.000 -0.224 ----- ----- -4.385 0.765 RESID 51 (T): 1.176 -0.261 ----- -2.558 -3.283 1.458 RESID 52 (K): -7.458 -0.004 ----- -3.282 ----- -0.398 RESID 53 (E): 4.993 -0.138 ----- -2.174 ----- -0.673 RESID 54 (S): -0.610 0.032 ----- ----- -2.559 -0.136 RESID 55 (R): 4.834 0.270 ----- -2.113 0.763 -0.203 RESID 56 (G): 0.158 ----- ----- -2.727 ----- 0.086 RESID 57 (F): -0.874 0.880 ----- -4.503 -0.676 -0.213 RESID 58 (A): -2.062 0.332 ----- -4.609 1.347 0.569 RESID 59 (F): -4.472 0.545 ----- -2.341 ----- 0.318 RESID 60 (V): -3.199 0.323 ----- -4.453 -1.765 0.760 RESID 61 (R): 2.112 0.040 ----- -4.055 -5.610 0.043 RESID 62 (F): 4.283 -0.240 ----- -1.368 -3.580 0.910 RESID 63 (H): 2.775 -0.500 ----- 1.139 -4.642 -0.947 RESID 64 (D): 0.270 0.002 ----- -2.576 -2.435 1.135 RESID 65 (K): 0.565 -0.211 ----- -1.391 -1.905 -0.004 RESID 66 (R): 0.166 -0.164 ----- ----- -3.460 -0.227 RESID 67 (D): -1.173 -0.455 ----- -2.588 ----- -0.727 RESID 68 (A): -3.393 -0.763 ----- -3.408 -3.038 -1.188 RESID 69 (E): -1.018 -0.345 ----- -2.182 -2.888 -0.002 RESID 70 (D): 0.502 -0.201 ----- -2.663 -3.086 0.351 RESID 71 (A): 0.790 -0.867 ----- -3.222 -1.044 0.402 RESID 72 (M): 5.123 -0.751 ----- -0.978 -2.961 0.753 RESID 73 (D): -4.134 -0.160 ----- ----- -3.117 -0.233 RESID 74 (A): -0.357 -0.386 ----- -1.613 -3.240 -0.107 RESID 75 (M): -3.074 0.184 ----- -4.097 ----- 0.519 RESID 76 (D): -0.483 0.035 ----- -1.319 -2.090 0.160 RESID 77 (G): 3.173 ----- ----- -2.232 ----- 0.318 RESID 78 (A): 0.791 -0.183 ----- -2.866 -3.415 0.033 RESID 79 (V): 1.366 -0.201 ----- ----- -4.491 -0.021 RESID 80 (L): -0.131 0.367 ----- ----- -0.024 0.169 RESID 81 (D): 14.664 -0.488 ----- -2.539 -4.973 1.435 RESID 82 (G): -6.605 ----- ----- -2.282 ----- -0.252 RESID 83 (R): 0.333 -0.246 ----- -3.319 -1.702 -0.379 RESID 84 (E): 2.619 -1.060 ----- -2.312 -4.881 -0.112 RESID 85 (L): 9.780 -0.173 ----- ----- -5.089 1.449 RESID 86 (R): 1.088 0.110 ----- -2.681 -5.088 -1.482 RESID 87 (V): 3.852 0.011 ----- -2.616 -2.894 0.927 RESID 88 (Q): -1.570 0.327 ----- -2.884 -1.306 -0.250 RESID 89 (M): 1.881 0.201 ----- ----- -3.159 -0.043 RESID 90 (A): -1.956 0.368 ----- ----- -3.159 0.213 RESID 91 (R): ----- -0.098 ----- -2.132 -1.754 1.459 RESID 92 (Y): 1.278 ----- ----- ----- -3.205 0.694 RESID 93 (G): 1.241 ----- ----- -3.713 ----- -0.386 RESID 94 (R): 2.422 -0.413 ----- ----- -1.859 0.352 RESID 97 (D): 5.167 -0.023 ----- ----- -1.609 0.083 RESID 98 (S): -0.010 0.109 ----- -5.077 ----- -0.384 RESID 99 (H): ----- ----- ----- ----- -3.110 ----- RESID 100 (H): ----- ----- ----- ----- -2.295 0.861 DATA CS_STAT_INFO N RMS: 3.984 ppm Count: 89 Average Difference: -1.089 +/- 3.854 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 99 Average Difference: 0.058 +/- 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: 2.928 ppm Count: 66 Average Difference: 2.674 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 3.132 ppm Count: 75 Average Difference: 2.810 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 91 Average Difference: -0.160 +/- 0.643 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 118.416 -1.992 RESID 2 (S): HA 4.388 4.388 4.566 -0.178 RESID 2 (S): CA 55.432 55.432 57.845 -2.413 RESID 2 (S): CB 60.935 60.935 64.592 -3.657 RESID 2 (S): H 8.112 8.112 8.562 -0.450 RESID 3 (Y): N 121.580 121.580 120.080 1.500 RESID 3 (Y): HA 4.637 4.637 4.863 -0.226 RESID 3 (Y): CB 35.822 35.822 40.460 -4.638 RESID 3 (Y): H 8.182 8.182 7.502 0.680 RESID 4 (G): N 109.681 109.681 108.174 1.507 RESID 4 (G): CA 42.434 42.434 45.219 -2.785 RESID 4 (G): H 8.361 8.361 8.437 -0.076 RESID 5 (R): N 120.061 120.061 121.089 -1.028 RESID 5 (R): HA 4.579 4.579 4.353 0.226 RESID 5 (R): H 7.950 7.950 8.344 -0.394 RESID 8 (P): HA 4.276 4.276 4.508 -0.232 RESID 8 (P): CA 60.335 60.335 64.168 -3.833 RESID 8 (P): CB 28.836 28.836 31.512 -2.676 RESID 9 (D): N 117.712 117.712 118.031 -0.319 RESID 9 (D): HA 4.547 4.547 4.722 -0.175 RESID 9 (D): CB 36.986 36.986 40.691 -3.705 RESID 9 (D): H 8.479 8.479 7.854 0.625 RESID 10 (V): N 118.590 118.590 121.401 -2.811 RESID 10 (V): HA 4.024 4.024 3.758 0.266 RESID 10 (V): CA 60.015 60.015 65.394 -5.379 RESID 10 (V): CB 28.938 28.938 31.843 -2.905 RESID 10 (V): H 7.627 7.627 7.767 -0.140 RESID 11 (E): N 122.294 122.294 119.370 2.924 RESID 11 (E): HA 4.043 4.043 4.215 -0.172 RESID 11 (E): CA 55.341 55.341 57.464 -2.123 RESID 11 (E): CB 26.350 26.350 29.179 -2.829 RESID 11 (E): H 8.507 8.507 8.730 -0.223 RESID 12 (G): N 107.496 107.496 106.000 1.496 RESID 12 (G): CA 42.239 42.239 45.328 -3.089 RESID 12 (G): H 8.063 8.063 8.089 -0.026 RESID 13 (M): N 118.513 118.513 118.778 -0.265 RESID 13 (M): CB 30.961 30.961 36.590 -5.629 RESID 13 (M): H 7.462 7.462 7.431 0.031 RESID 14 (T): N 119.367 119.367 116.033 3.334 RESID 14 (T): HA 4.524 4.524 4.451 0.073 RESID 14 (T): CB 67.348 67.348 69.456 -2.108 RESID 14 (T): H 9.031 9.031 8.148 0.883 RESID 15 (S): N 123.278 123.278 114.850 8.428 RESID 15 (S): HA 5.230 5.230 4.844 0.386 RESID 15 (S): CA 56.244 56.244 57.374 -1.131 RESID 15 (S): CB 61.823 61.823 63.880 -2.057 RESID 15 (S): H 9.223 9.223 8.553 0.670 RESID 16 (L): N 123.351 123.351 124.821 -1.470 RESID 16 (L): HA 5.027 5.027 4.326 0.701 RESID 16 (L): CB 40.969 40.969 43.478 -2.509 RESID 16 (L): H 9.396 9.396 7.804 1.592 RESID 17 (K): N 124.202 124.202 123.264 0.938 RESID 17 (K): HA 4.610 4.610 5.562 -0.952 RESID 17 (K): CB 32.081 32.081 36.335 -4.254 RESID 17 (K): H 9.263 9.263 8.981 0.282 RESID 18 (V): N 130.111 130.111 121.668 8.443 RESID 18 (V): HA 4.755 4.755 4.920 -0.165 RESID 18 (V): CB 30.590 30.590 35.348 -4.758 RESID 18 (V): H 9.247 9.247 7.927 1.320 RESID 19 (D): N 125.168 125.168 124.320 0.848 RESID 19 (D): HA 5.220 5.220 4.939 0.281 RESID 19 (D): CA 50.511 50.511 52.255 -1.744 RESID 19 (D): CB 42.315 42.315 44.360 -2.045 RESID 19 (D): H 9.269 9.269 9.073 0.196 RESID 20 (N): N 112.069 112.069 113.509 -1.440 RESID 20 (N): HA 4.533 4.533 4.361 0.172 RESID 20 (N): CB 34.471 34.471 38.460 -3.989 RESID 20 (N): H 8.434 8.434 8.703 -0.269 RESID 21 (L): N 115.213 115.213 113.402 1.811 RESID 21 (L): HA 4.361 4.361 4.312 0.049 RESID 21 (L): CB 40.669 40.669 42.137 -1.468 RESID 21 (L): H 7.446 7.446 7.635 -0.189 RESID 22 (T): N 111.646 111.646 110.280 1.366 RESID 22 (T): HA 4.358 4.358 4.503 -0.145 RESID 22 (T): CA 57.847 57.847 60.737 -2.890 RESID 22 (T): CB 67.874 67.874 70.496 -2.622 RESID 22 (T): H 8.341 8.341 7.825 0.516 RESID 23 (Y): N 121.961 121.961 117.105 4.856 RESID 23 (Y): HA 4.332 4.332 4.924 -0.592 RESID 23 (Y): CA 56.013 56.013 57.990 -1.977 RESID 23 (Y): CB 34.030 34.030 37.217 -3.187 RESID 23 (Y): H 8.574 8.574 8.969 -0.395 RESID 24 (R): N 115.017 115.017 115.758 -0.741 RESID 24 (R): HA 4.243 4.243 4.465 -0.222 RESID 24 (R): CA 52.918 52.918 54.672 -1.754 RESID 24 (R): CB 27.167 27.167 31.657 -4.490 RESID 24 (R): H 7.306 7.306 7.341 -0.035 RESID 25 (T): N 119.202 119.202 117.385 1.817 RESID 25 (T): HA 4.028 4.028 4.170 -0.142 RESID 25 (T): CA 62.017 62.017 64.215 -2.198 RESID 25 (T): CB 65.531 65.531 69.532 -4.001 RESID 25 (T): H 7.336 7.336 7.572 -0.236 RESID 26 (S): N 124.278 124.278 115.216 9.062 RESID 26 (S): HA 4.844 4.844 4.848 -0.004 RESID 26 (S): CA 52.638 52.638 55.404 -2.766 RESID 26 (S): CB 61.560 61.560 66.034 -4.474 RESID 26 (S): H 8.341 8.341 7.992 0.349 RESID 27 (P): HA 4.013 4.013 4.355 -0.342 RESID 27 (P): CA 62.775 62.775 65.008 -2.233 RESID 28 (D): N 115.653 115.653 117.008 -1.355 RESID 28 (D): HA 4.374 4.374 4.612 -0.238 RESID 28 (D): CA 54.447 54.447 57.069 -2.622 RESID 28 (D): CB 38.036 38.036 41.018 -2.982 RESID 28 (D): H 8.012 8.012 8.650 -0.638 RESID 29 (T): N 118.138 118.138 117.522 0.616 RESID 29 (T): HA 3.902 3.902 4.148 -0.246 RESID 29 (T): CA 62.742 62.742 66.556 -3.814 RESID 29 (T): CB 65.388 65.388 68.781 -3.393 RESID 29 (T): H 7.772 7.772 7.475 0.297 RESID 30 (L): N 118.852 118.852 121.112 -2.260 RESID 30 (L): HA 4.048 4.048 4.263 -0.215 RESID 30 (L): CA 54.961 54.961 58.212 -3.251 RESID 30 (L): CB 39.534 39.534 41.263 -1.729 RESID 30 (L): H 7.434 7.434 7.985 -0.551 RESID 31 (R): N 119.106 119.106 119.506 -0.400 RESID 31 (R): HA 3.628 3.628 4.065 -0.437 RESID 31 (R): CA 57.985 57.985 58.952 -0.966 RESID 31 (R): H 8.563 8.563 7.873 0.690 RESID 32 (R): N 115.807 115.807 118.693 -2.886 RESID 32 (R): HA 4.056 4.056 4.248 -0.192 RESID 32 (R): CA 56.295 56.295 58.949 -2.654 RESID 32 (R): CB 27.358 27.358 30.324 -2.966 RESID 32 (R): H 7.780 7.780 7.621 0.159 RESID 33 (V): N 115.238 115.238 119.800 -4.562 RESID 33 (V): HA 3.909 3.909 3.768 0.141 RESID 33 (V): CA 62.241 62.241 66.707 -4.466 RESID 33 (V): CB 29.263 29.263 32.039 -2.776 RESID 33 (V): H 7.778 7.778 8.544 -0.766 RESID 34 (F): N 116.326 116.326 115.107 1.219 RESID 34 (F): HA 4.502 4.502 4.880 -0.378 RESID 34 (F): CB 36.139 36.139 40.181 -4.042 RESID 34 (F): H 8.256 8.256 8.281 -0.025 RESID 35 (E): N 119.225 119.225 121.874 -2.649 RESID 35 (E): HA 5.062 5.062 4.055 1.007 RESID 35 (E): CA 54.671 54.671 59.735 -5.064 RESID 35 (E): CB 25.902 25.902 29.221 -3.318 RESID 35 (E): H 8.619 8.619 8.147 0.472 RESID 36 (K): N 118.414 118.414 117.658 0.756 RESID 36 (K): HA 3.886 3.886 4.208 -0.322 RESID 36 (K): CA 55.130 55.130 58.161 -3.031 RESID 36 (K): CB 28.962 28.962 31.870 -2.909 RESID 36 (K): H 6.870 6.870 8.032 -1.162 RESID 37 (Y): N 115.035 115.035 119.537 -4.502 RESID 37 (Y): HA 4.310 4.310 4.337 -0.027 RESID 37 (Y): CA 55.763 55.763 60.068 -4.305 RESID 37 (Y): CB 36.453 36.453 39.086 -2.633 RESID 37 (Y): H 7.619 7.619 7.814 -0.195 RESID 38 (G): N 104.721 104.721 106.474 -1.753 RESID 38 (G): CA 41.382 41.382 45.337 -3.955 RESID 38 (G): H 7.363 7.363 7.749 -0.386 RESID 39 (R): N 115.782 115.782 120.687 -4.905 RESID 39 (R): HA 4.378 4.378 4.565 -0.187 RESID 39 (R): CA 54.444 54.444 54.732 -0.288 RESID 39 (R): H 7.996 7.996 8.437 -0.441 RESID 40 (V): N 130.211 130.211 127.355 2.856 RESID 40 (V): HA 3.646 3.646 3.537 0.109 RESID 40 (V): CA 59.296 59.296 61.054 -1.758 RESID 40 (V): CB 30.160 30.160 29.841 0.319 RESID 40 (V): H 8.862 8.862 8.622 0.240 RESID 41 (G): N 115.326 115.326 110.946 4.380 RESID 41 (G): CA 42.700 42.700 46.200 -3.499 RESID 41 (G): H 9.073 9.073 8.005 1.068 RESID 42 (D): N 115.706 115.706 118.188 -2.482 RESID 42 (D): HA 4.693 4.693 4.872 -0.179 RESID 42 (D): CB 41.207 41.207 44.085 -2.878 RESID 42 (D): H 7.353 7.353 7.443 -0.090 RESID 43 (V): N 122.699 122.699 121.021 1.678 RESID 43 (V): HA 4.691 4.691 4.491 0.200 RESID 43 (V): CB 31.847 31.847 34.070 -2.223 RESID 43 (V): H 7.451 7.451 8.548 -1.097 RESID 44 (Y): N 126.254 126.254 127.245 -0.991 RESID 44 (Y): HA 5.095 5.095 4.619 0.476 RESID 44 (Y): CA 52.512 52.512 57.228 -4.716 RESID 44 (Y): H 9.156 9.156 7.629 1.527 RESID 45 (I): N 129.723 129.723 121.137 8.586 RESID 45 (I): HA 4.280 4.280 4.124 0.156 RESID 45 (I): CB 35.778 35.778 40.128 -4.350 RESID 45 (I): H 8.201 8.201 7.369 0.832 RESID 46 (P): HA 3.705 3.705 4.075 -0.370 RESID 46 (P): CA 59.668 59.668 63.780 -4.112 RESID 47 (R): N 119.862 119.862 117.816 2.046 RESID 47 (R): HA 4.642 4.642 3.961 0.681 RESID 47 (R): CB 29.579 29.579 29.196 0.383 RESID 47 (R): H 8.340 8.340 8.006 0.334 RESID 48 (D): N 123.986 123.986 119.197 4.789 RESID 48 (D): HA 4.380 4.380 4.913 -0.533 RESID 48 (D): CA 52.101 52.101 53.131 -1.030 RESID 48 (D): CB 40.610 40.610 42.943 -2.333 RESID 48 (D): H 8.681 8.681 8.213 0.468 RESID 49 (R): N 126.275 126.275 122.543 3.732 RESID 49 (R): HA 3.812 3.812 3.994 -0.182 RESID 49 (R): CA 55.307 55.307 57.326 -2.019 RESID 49 (R): CB 27.169 27.169 28.559 -1.390 RESID 49 (R): H 8.738 8.738 8.572 0.166 RESID 50 (Y): N 117.791 117.791 115.993 1.798 RESID 50 (Y): HA 4.596 4.596 4.800 -0.204 RESID 50 (Y): CB 35.574 35.574 39.557 -3.983 RESID 50 (Y): H 8.523 8.523 7.398 1.125 RESID 51 (T): N 110.505 110.505 111.321 -0.816 RESID 51 (T): HA 4.235 4.235 4.541 -0.306 RESID 51 (T): CA 59.228 59.228 62.043 -2.815 RESID 51 (T): CB 67.318 67.318 71.671 -4.353 RESID 51 (T): H 9.066 9.066 7.762 1.304 RESID 52 (K): N 113.729 113.729 119.646 -5.917 RESID 52 (K): HA 3.931 3.931 3.953 -0.022 RESID 52 (K): CA 54.646 54.646 57.947 -3.301 RESID 52 (K): H 7.860 7.860 8.594 -0.734 RESID 53 (E): N 119.127 119.127 115.195 3.932 RESID 53 (E): HA 4.340 4.340 4.440 -0.100 RESID 53 (E): CA 53.567 53.567 55.613 -2.046 RESID 53 (E): H 7.721 7.721 7.678 0.043 RESID 54 (S): N 116.299 116.299 116.775 -0.476 RESID 54 (S): HA 4.333 4.333 4.248 0.085 RESID 54 (S): CB 61.019 61.019 63.491 -2.472 RESID 54 (S): H 8.654 8.654 8.286 0.368 RESID 55 (R): N 121.221 121.221 119.786 1.435 RESID 55 (R): HA 4.133 4.133 3.890 0.243 RESID 55 (R): CA 55.375 55.375 56.915 -1.540 RESID 55 (R): CB 28.161 28.161 29.314 -1.153 RESID 55 (R): H 8.012 8.012 8.218 -0.206 RESID 56 (G): N 106.752 106.752 105.048 1.704 RESID 56 (G): CA 42.905 42.905 45.301 -2.396 RESID 56 (G): H 8.405 8.405 8.319 0.086 RESID 57 (F): N 112.983 112.983 116.241 -3.258 RESID 57 (F): HA 5.596 5.596 4.985 0.611 RESID 57 (F): CA 51.481 51.481 56.016 -4.535 RESID 57 (F): CB 39.229 39.229 40.314 -1.085 RESID 57 (F): H 6.914 6.914 7.463 -0.549 RESID 58 (A): N 118.236 118.236 119.863 -1.627 RESID 58 (A): HA 4.767 4.767 4.340 0.427 RESID 58 (A): CA 46.720 46.720 51.343 -4.623 RESID 58 (A): CB 23.251 23.251 21.862 1.389 RESID 58 (A): H 8.821 8.821 8.192 0.629 RESID 59 (F): N 115.842 115.842 119.358 -3.516 RESID 59 (F): HA 5.701 5.701 4.934 0.767 RESID 59 (F): CA 53.534 53.534 56.171 -2.637 RESID 59 (F): H 8.991 8.991 8.489 0.502 RESID 60 (V): N 122.916 122.916 123.937 -1.021 RESID 60 (V): HA 4.254 4.254 3.901 0.353 RESID 60 (V): CA 58.598 58.598 63.235 -4.637 RESID 60 (V): CB 30.714 30.714 31.782 -1.068 RESID 60 (V): H 8.625 8.625 7.623 1.002 RESID 61 (R): N 124.385 124.385 124.207 0.178 RESID 61 (R): HA 5.411 5.411 5.239 0.172 RESID 61 (R): CA 50.673 50.673 54.527 -3.854 RESID 61 (R): CB 29.124 29.124 34.865 -5.741 RESID 61 (R): H 8.780 8.780 8.820 -0.040 RESID 62 (F): N 122.679 122.679 118.144 4.535 RESID 62 (F): HA 4.851 4.851 5.214 -0.363 RESID 62 (F): CA 54.520 54.520 55.645 -1.125 RESID 62 (F): CB 39.441 39.441 43.078 -3.638 RESID 62 (F): H 9.251 9.251 8.224 1.027 RESID 63 (H): N 119.799 119.799 116.191 3.608 RESID 63 (H): HA 4.359 4.359 5.111 -0.752 RESID 63 (H): CA 56.936 56.936 55.760 1.176 RESID 63 (H): CB 27.011 27.011 31.955 -4.944 RESID 63 (H): H 8.022 8.022 9.008 -0.986 RESID 64 (D): N 119.751 119.751 119.433 0.318 RESID 64 (D): HA 5.055 5.055 5.172 -0.117 RESID 64 (D): CA 50.044 50.044 53.718 -3.674 RESID 64 (D): CB 40.993 40.993 44.383 -3.390 RESID 64 (D): H 9.140 9.140 8.053 1.087 RESID 65 (K): N 127.656 127.656 123.412 4.244 RESID 65 (K): HA 3.840 3.840 3.986 -0.146 RESID 65 (K): CA 56.957 56.957 59.609 -2.652 RESID 65 (K): CB 30.072 30.072 32.163 -2.091 RESID 65 (K): H 8.779 8.779 8.659 0.120 RESID 66 (R): N 118.552 118.552 118.720 -0.168 RESID 66 (R): HA 4.068 4.068 4.151 -0.083 RESID 66 (R): CB 26.514 26.514 29.148 -2.634 RESID 66 (R): H 8.598 8.598 8.473 0.125 RESID 67 (D): N 119.596 119.596 120.374 -0.778 RESID 67 (D): HA 4.203 4.203 4.593 -0.390 RESID 67 (D): CA 53.955 53.955 56.918 -2.963 RESID 67 (D): H 7.079 7.079 7.786 -0.707 RESID 68 (A): N 119.561 119.561 122.925 -3.364 RESID 68 (A): HA 2.896 2.896 3.695 -0.799 RESID 68 (A): CA 51.522 51.522 54.770 -3.248 RESID 68 (A): CB 15.355 15.355 18.459 -3.104 RESID 68 (A): H 6.810 6.810 7.878 -1.068 RESID 69 (E): N 117.453 117.453 118.193 -0.740 RESID 69 (E): HA 3.648 3.648 3.959 -0.311 RESID 69 (E): CA 56.927 56.927 59.349 -2.422 RESID 69 (E): CB 26.724 26.724 29.612 -2.888 RESID 69 (E): H 8.008 8.008 8.409 -0.401 RESID 70 (D): N 120.370 120.370 119.889 0.481 RESID 70 (D): HA 4.268 4.268 4.488 -0.220 RESID 70 (D): CA 54.239 54.239 56.904 -2.665 RESID 70 (D): CB 37.290 37.290 40.372 -3.082 RESID 70 (D): H 8.008 8.008 7.690 0.318 RESID 71 (A): N 122.195 122.195 121.463 0.732 RESID 71 (A): HA 2.827 2.827 3.793 -0.966 RESID 71 (A): CA 51.472 51.472 54.750 -3.278 RESID 71 (A): CB 16.928 16.928 18.050 -1.122 RESID 71 (A): H 8.123 8.123 7.552 0.571 RESID 72 (M): N 118.587 118.587 113.600 4.987 RESID 72 (M): HA 3.644 3.644 4.370 -0.727 RESID 72 (M): CA 57.019 57.019 58.143 -1.124 RESID 72 (M): CB 30.002 30.002 32.836 -2.834 RESID 72 (M): H 8.303 8.303 7.583 0.720 RESID 73 (D): N 116.865 116.865 121.288 -4.423 RESID 73 (D): HA 4.319 4.319 4.481 -0.162 RESID 73 (D): CB 37.919 37.919 40.953 -3.034 RESID 73 (D): H 7.696 7.696 7.906 -0.210 RESID 74 (A): N 118.013 118.013 118.203 -0.190 RESID 74 (A): HA 4.112 4.112 4.505 -0.393 RESID 74 (A): CA 51.058 51.058 52.680 -1.622 RESID 74 (A): CB 17.366 17.366 20.701 -3.335 RESID 74 (A): H 7.298 7.298 7.442 -0.144 RESID 75 (M): N 112.292 112.292 115.031 -2.739 RESID 75 (M): HA 4.729 4.729 4.591 0.138 RESID 75 (M): CA 50.438 50.438 54.682 -4.244 RESID 75 (M): H 8.041 8.041 7.456 0.585 RESID 76 (D): N 119.960 119.960 120.817 -0.857 RESID 76 (D): HA 4.390 4.390 4.431 -0.041 RESID 76 (D): CA 54.835 54.835 56.145 -1.310 RESID 76 (D): CB 38.427 38.427 41.020 -2.593 RESID 76 (D): H 7.800 7.800 7.726 0.074 RESID 77 (G): N 117.720 117.720 114.804 2.916 RESID 77 (G): CA 42.772 42.772 45.269 -2.497 RESID 77 (G): H 8.604 8.604 8.563 0.041 RESID 78 (A): N 123.735 123.735 122.410 1.325 RESID 78 (A): HA 4.303 4.303 4.456 -0.153 RESID 78 (A): CA 49.091 49.091 52.057 -2.966 RESID 78 (A): CB 17.192 17.192 20.354 -3.162 RESID 78 (A): H 7.912 7.912 7.572 0.340 RESID 79 (V): N 118.725 118.725 117.009 1.716 RESID 79 (V): HA 4.627 4.627 4.628 -0.001 RESID 79 (V): CB 29.698 29.698 34.413 -4.715 RESID 79 (V): H 8.068 8.068 8.152 -0.084 RESID 80 (L): N 129.443 129.443 127.204 2.239 RESID 80 (L): HA 4.550 4.550 4.727 -0.177 RESID 80 (L): CB 42.418 42.418 45.217 -2.799 RESID 80 (L): H 8.889 8.889 8.018 0.871 RESID 81 (D): N 129.558 129.558 124.578 4.980 RESID 81 (D): HA 4.227 4.227 4.330 -0.103 RESID 81 (D): CA 52.030 52.030 56.186 -4.156 RESID 81 (D): CB 37.032 37.032 40.583 -3.551 RESID 81 (D): H 9.425 9.425 8.979 0.446 RESID 82 (G): N 100.653 100.653 103.431 -2.778 RESID 82 (G): CA 42.597 42.597 44.812 -2.216 RESID 82 (G): H 8.005 8.005 8.130 -0.125 RESID 83 (R): N 120.115 120.115 119.975 0.140 RESID 83 (R): HA 4.543 4.543 4.652 -0.109 RESID 83 (R): CA 51.375 51.375 54.846 -3.471 RESID 83 (R): CB 30.333 30.333 31.623 -1.290 RESID 83 (R): H 7.494 7.494 8.061 -0.567 RESID 84 (E): N 121.248 121.248 118.414 2.834 RESID 84 (E): HA 4.301 4.301 5.316 -1.015 RESID 84 (E): CA 53.137 53.137 55.170 -2.033 RESID 84 (E): CB 26.935 26.935 33.031 -6.096 RESID 84 (E): H 8.349 8.349 8.355 -0.006 RESID 85 (L): N 128.085 128.085 117.981 10.104 RESID 85 (L): HA 4.557 4.557 4.811 -0.254 RESID 85 (L): CB 40.575 40.575 46.010 -5.434 RESID 85 (L): H 9.361 9.361 8.001 1.361 RESID 86 (R): N 121.116 121.116 119.990 1.126 RESID 86 (R): HA 5.165 5.165 5.253 -0.088 RESID 86 (R): CA 51.312 51.312 53.810 -2.498 RESID 86 (R): CB 29.376 29.376 34.421 -5.045 RESID 86 (R): H 7.484 7.484 8.639 -1.155 RESID 87 (V): N 126.175 126.175 122.922 3.253 RESID 87 (V): HA 5.013 5.013 4.939 0.074 RESID 87 (V): CA 58.310 58.310 61.650 -3.340 RESID 87 (V): CB 31.333 31.333 34.975 -3.642 RESID 87 (V): H 9.376 9.376 8.240 1.136 RESID 88 (Q): N 122.141 122.141 122.933 -0.792 RESID 88 (Q): HA 4.979 4.979 4.643 0.336 RESID 88 (Q): CA 50.631 50.631 53.223 -2.592 RESID 88 (Q): CB 30.515 30.515 31.500 -0.985 RESID 88 (Q): H 8.496 8.496 8.867 -0.371 RESID 89 (M): N 121.805 121.805 119.989 1.816 RESID 89 (M): HA 4.597 4.597 4.377 0.220 RESID 89 (M): CB 28.654 28.654 32.689 -4.035 RESID 89 (M): H 8.738 8.738 8.796 -0.058 RESID 90 (A): N 127.625 127.625 127.494 0.131 RESID 90 (A): HA 4.595 4.595 4.291 0.304 RESID 90 (A): CB 16.432 16.432 19.847 -3.415 RESID 90 (A): H 8.643 8.643 8.522 0.121 RESID 91 (R): HA 4.200 4.200 4.390 -0.190 RESID 91 (R): CA 54.040 54.040 54.755 -0.715 RESID 91 (R): CB 28.411 28.411 31.501 -3.090 RESID 91 (R): H 10.211 10.211 8.395 1.816 RESID 92 (Y): N 120.061 120.061 117.986 2.075 RESID 92 (Y): CB 36.766 36.766 37.730 -0.964 RESID 92 (Y): H 8.170 8.170 8.000 0.170 RESID 93 (G): N 109.723 109.723 107.348 2.375 RESID 93 (G): CA 41.898 41.898 45.037 -3.139 RESID 93 (G): H 8.318 8.318 8.756 -0.438 RESID 94 (R): N 120.983 120.983 118.254 2.729 RESID 94 (R): HA 4.207 4.207 4.271 -0.064 RESID 94 (R): CB 28.149 28.149 29.170 -1.021 RESID 94 (R): H 8.049 8.049 7.810 0.239 RESID 97 (D): N 119.731 119.731 115.197 4.534 RESID 97 (D): HA 4.504 4.504 4.644 -0.140 RESID 97 (D): CB 38.288 38.288 40.751 -2.463 RESID 97 (D): H 8.189 8.189 7.908 0.281 RESID 98 (S): N 115.957 115.957 115.084 0.873 RESID 98 (S): HA 4.292 4.292 4.388 -0.096 RESID 98 (S): CA 55.578 55.578 59.857 -4.279 RESID 98 (S): H 8.071 8.071 8.288 -0.217 RESID 99 (H): CB 26.829 26.829 31.750 -4.921 RESID 100 (H): CB 26.620 26.620 32.180 -5.560 RESID 100 (H): H 8.293 8.293 7.412 0.881 N HA C CA CB H RESID 3 (Y): 1.500 -0.226 ----- ----- -4.638 0.680 RESID 4 (G): 1.507 ----- ----- -2.785 ----- -0.076 RESID 5 (R): -1.028 0.226 ----- ----- ----- -0.394 RESID 8 (P): ----- -0.232 ----- -3.833 -2.676 ----- RESID 9 (D): -0.319 -0.175 ----- ----- -3.705 0.625 RESID 10 (V): -2.811 0.266 ----- -5.379 -2.905 -0.140 RESID 11 (E): 2.924 -0.172 ----- -2.123 -2.829 -0.223 RESID 12 (G): 1.496 ----- ----- -3.089 ----- -0.026 RESID 13 (M): -0.265 ----- ----- ----- -5.629 0.031 RESID 14 (T): 3.334 0.073 ----- ----- -2.108 0.883 RESID 15 (S): 8.428 0.386 ----- -1.131 -2.057 0.670 RESID 16 (L): -1.470 0.701 ----- ----- -2.509 1.592 RESID 17 (K): 0.938 -0.952 ----- ----- -4.254 0.282 RESID 18 (V): 8.443 -0.165 ----- ----- -4.758 1.320 RESID 19 (D): 0.848 0.281 ----- -1.744 -2.045 0.196 RESID 20 (N): -1.440 0.172 ----- ----- -3.989 -0.269 RESID 21 (L): 1.811 0.049 ----- ----- -1.468 -0.189 RESID 22 (T): 1.366 -0.145 ----- -2.890 -2.622 0.516 RESID 23 (Y): 4.856 -0.592 ----- -1.977 -3.187 -0.395 RESID 24 (R): -0.741 -0.222 ----- -1.754 -4.490 -0.035 RESID 25 (T): 1.817 -0.142 ----- -2.198 -4.001 -0.236 RESID 26 (S): 9.062 -0.004 ----- -2.766 -4.474 0.349 RESID 27 (P): ----- -0.342 ----- -2.233 ----- ----- RESID 28 (D): -1.355 -0.238 ----- -2.622 -2.982 -0.638 RESID 29 (T): 0.616 -0.246 ----- -3.814 -3.393 0.297 RESID 30 (L): -2.260 -0.215 ----- -3.251 -1.729 -0.551 RESID 31 (R): -0.400 -0.437 ----- -0.966 ----- 0.690 RESID 32 (R): -2.886 -0.192 ----- -2.654 -2.966 0.159 RESID 33 (V): -4.562 0.141 ----- -4.466 -2.776 -0.766 RESID 34 (F): 1.219 -0.378 ----- ----- -4.042 -0.025 RESID 35 (E): -2.649 1.007 ----- -5.064 -3.318 0.472 RESID 36 (K): 0.756 -0.322 ----- -3.031 -2.909 -1.162 RESID 37 (Y): -4.502 -0.027 ----- -4.305 -2.633 -0.195 RESID 38 (G): -1.753 ----- ----- -3.955 ----- -0.386 RESID 39 (R): -4.905 -0.187 ----- -0.288 ----- -0.441 RESID 40 (V): 2.856 0.109 ----- -1.758 0.319 0.240 RESID 41 (G): 4.380 ----- ----- -3.499 ----- 1.068 RESID 42 (D): -2.482 -0.179 ----- ----- -2.878 -0.090 RESID 43 (V): 1.678 0.200 ----- ----- -2.223 -1.097 RESID 44 (Y): -0.991 0.476 ----- -4.716 ----- 1.527 RESID 45 (I): 8.586 0.156 ----- ----- -4.350 0.832 RESID 46 (P): ----- -0.370 ----- -4.112 ----- ----- RESID 47 (R): 2.046 0.681 ----- ----- 0.383 0.334 RESID 48 (D): 4.789 -0.533 ----- -1.030 -2.333 0.468 RESID 49 (R): 3.732 -0.182 ----- -2.019 -1.390 0.166 RESID 50 (Y): 1.798 -0.204 ----- ----- -3.983 1.125 RESID 51 (T): -0.816 -0.306 ----- -2.815 -4.353 1.304 RESID 52 (K): -5.917 -0.022 ----- -3.301 ----- -0.734 RESID 53 (E): 3.932 -0.100 ----- -2.046 ----- 0.043 RESID 54 (S): -0.476 0.085 ----- ----- -2.472 0.368 RESID 55 (R): 1.435 0.243 ----- -1.540 -1.153 -0.206 RESID 56 (G): 1.704 ----- ----- -2.396 ----- 0.086 RESID 57 (F): -3.258 0.611 ----- -4.535 -1.085 -0.549 RESID 58 (A): -1.627 0.427 ----- -4.623 1.389 0.629 RESID 59 (F): -3.516 0.767 ----- -2.637 ----- 0.502 RESID 60 (V): -1.021 0.353 ----- -4.637 -1.068 1.002 RESID 61 (R): 0.178 0.172 ----- -3.854 -5.741 -0.040 RESID 62 (F): 4.535 -0.363 ----- -1.125 -3.638 1.027 RESID 63 (H): 3.608 -0.752 ----- 1.176 -4.944 -0.986 RESID 64 (D): 0.318 -0.117 ----- -3.674 -3.390 1.087 RESID 65 (K): 4.244 -0.146 ----- -2.652 -2.091 0.120 RESID 66 (R): -0.168 -0.083 ----- ----- -2.634 0.125 RESID 67 (D): -0.778 -0.390 ----- -2.963 ----- -0.707 RESID 68 (A): -3.364 -0.799 ----- -3.248 -3.104 -1.068 RESID 69 (E): -0.740 -0.311 ----- -2.422 -2.888 -0.401 RESID 70 (D): 0.481 -0.220 ----- -2.665 -3.082 0.318 RESID 71 (A): 0.732 -0.966 ----- -3.278 -1.122 0.571 RESID 72 (M): 4.987 -0.727 ----- -1.124 -2.834 0.720 RESID 73 (D): -4.423 -0.162 ----- ----- -3.034 -0.210 RESID 74 (A): -0.190 -0.393 ----- -1.622 -3.335 -0.144 RESID 75 (M): -2.739 0.138 ----- -4.244 ----- 0.585 RESID 76 (D): -0.857 -0.041 ----- -1.310 -2.593 0.074 RESID 77 (G): 2.916 ----- ----- -2.497 ----- 0.041 RESID 78 (A): 1.325 -0.153 ----- -2.966 -3.162 0.340 RESID 79 (V): 1.716 -0.001 ----- ----- -4.715 -0.084 RESID 80 (L): 2.239 -0.177 ----- ----- -2.799 0.871 RESID 81 (D): 4.980 -0.103 ----- -4.156 -3.551 0.446 RESID 82 (G): -2.778 ----- ----- -2.216 ----- -0.125 RESID 83 (R): 0.140 -0.109 ----- -3.471 -1.290 -0.567 RESID 84 (E): 2.834 -1.015 ----- -2.033 -6.096 -0.006 RESID 85 (L): 10.104 -0.254 ----- ----- -5.434 1.361 RESID 86 (R): 1.126 -0.088 ----- -2.498 -5.045 -1.155 RESID 87 (V): 3.253 0.074 ----- -3.340 -3.642 1.136 RESID 88 (Q): -0.792 0.336 ----- -2.592 -0.985 -0.371 RESID 89 (M): 1.816 0.220 ----- ----- -4.035 -0.058 RESID 90 (A): 0.131 0.304 ----- ----- -3.415 0.121 RESID 91 (R): ----- -0.190 ----- -0.715 -3.090 1.816 RESID 92 (Y): 2.075 ----- ----- ----- -0.964 0.170 RESID 93 (G): 2.375 ----- ----- -3.139 ----- -0.438 RESID 94 (R): 2.729 -0.064 ----- ----- -1.021 0.239 RESID 97 (D): 4.534 -0.140 ----- ----- -2.463 0.281 RESID 98 (S): 0.873 -0.096 ----- -4.279 ----- -0.217 RESID 99 (H): ----- ----- ----- ----- -4.921 ----- RESID 100 (H): ----- ----- ----- ----- -5.560 0.881 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 89 Average Difference: -0.897 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 99 Average Difference: 0.081 +/- 0.374 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: 3.039 ppm Count: 66 Average Difference: 2.777 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 3.352 ppm Count: 75 Average Difference: 3.021 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 91 Average Difference: -0.164 +/- 0.644 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 119.504 -3.080 RESID 2 (S): HA 4.388 4.388 4.781 -0.393 RESID 2 (S): CA 55.432 55.432 57.462 -2.030 RESID 2 (S): CB 60.935 60.935 64.651 -3.716 RESID 2 (S): H 8.112 8.112 7.897 0.215 RESID 3 (Y): N 121.580 121.580 118.402 3.178 RESID 3 (Y): HA 4.637 4.637 4.957 -0.320 RESID 3 (Y): CB 35.822 35.822 39.635 -3.813 RESID 3 (Y): H 8.182 8.182 8.406 -0.224 RESID 4 (G): N 109.681 109.681 108.530 1.151 RESID 4 (G): CA 42.434 42.434 45.106 -2.672 RESID 4 (G): H 8.361 8.361 8.400 -0.039 RESID 5 (R): N 120.061 120.061 121.210 -1.149 RESID 5 (R): HA 4.579 4.579 4.341 0.238 RESID 5 (R): H 7.950 7.950 8.396 -0.446 RESID 8 (P): HA 4.276 4.276 4.338 -0.062 RESID 8 (P): CA 60.335 60.335 62.799 -2.464 RESID 8 (P): CB 28.836 28.836 32.520 -3.684 RESID 9 (D): N 117.712 117.712 115.502 2.210 RESID 9 (D): HA 4.547 4.547 4.298 0.249 RESID 9 (D): CB 36.986 36.986 39.823 -2.837 RESID 9 (D): H 8.479 8.479 8.635 -0.156 RESID 10 (V): N 118.590 118.590 119.388 -0.798 RESID 10 (V): HA 4.024 4.024 3.751 0.273 RESID 10 (V): CA 60.015 60.015 65.032 -5.017 RESID 10 (V): CB 28.938 28.938 31.786 -2.848 RESID 10 (V): H 7.627 7.627 8.101 -0.474 RESID 11 (E): N 122.294 122.294 118.340 3.954 RESID 11 (E): HA 4.043 4.043 4.256 -0.213 RESID 11 (E): CA 55.341 55.341 57.199 -1.858 RESID 11 (E): CB 26.350 26.350 29.170 -2.820 RESID 11 (E): H 8.507 8.507 8.473 0.034 RESID 12 (G): N 107.496 107.496 106.894 0.602 RESID 12 (G): CA 42.239 42.239 45.440 -3.201 RESID 12 (G): H 8.063 8.063 7.920 0.143 RESID 13 (M): N 118.513 118.513 118.345 0.168 RESID 13 (M): CB 30.961 30.961 35.693 -4.732 RESID 13 (M): H 7.462 7.462 7.458 0.004 RESID 14 (T): N 119.367 119.367 114.522 4.845 RESID 14 (T): HA 4.524 4.524 4.164 0.360 RESID 14 (T): CB 67.348 67.348 69.186 -1.838 RESID 14 (T): H 9.031 9.031 8.923 0.108 RESID 15 (S): N 123.278 123.278 113.977 9.301 RESID 15 (S): HA 5.230 5.230 4.230 1.000 RESID 15 (S): CA 56.244 56.244 58.372 -2.128 RESID 15 (S): CB 61.823 61.823 62.241 -0.418 RESID 15 (S): H 9.223 9.223 8.563 0.660 RESID 16 (L): N 123.351 123.351 122.412 0.939 RESID 16 (L): HA 5.027 5.027 4.273 0.754 RESID 16 (L): CB 40.969 40.969 41.531 -0.561 RESID 16 (L): H 9.396 9.396 7.561 1.835 RESID 17 (K): N 124.202 124.202 127.303 -3.101 RESID 17 (K): HA 4.610 4.610 5.609 -0.999 RESID 17 (K): CB 32.081 32.081 35.827 -3.746 RESID 17 (K): H 9.263 9.263 9.035 0.228 RESID 18 (V): N 130.111 130.111 119.385 10.726 RESID 18 (V): HA 4.755 4.755 4.927 -0.172 RESID 18 (V): CB 30.590 30.590 35.021 -4.431 RESID 18 (V): H 9.247 9.247 7.885 1.362 RESID 19 (D): N 125.168 125.168 122.667 2.501 RESID 19 (D): HA 5.220 5.220 5.144 0.076 RESID 19 (D): CA 50.511 50.511 52.281 -1.770 RESID 19 (D): CB 42.315 42.315 43.595 -1.280 RESID 19 (D): H 9.269 9.269 8.979 0.290 RESID 20 (N): N 112.069 112.069 114.429 -2.360 RESID 20 (N): HA 4.533 4.533 4.322 0.211 RESID 20 (N): CB 34.471 34.471 38.231 -3.760 RESID 20 (N): H 8.434 8.434 8.843 -0.409 RESID 21 (L): N 115.213 115.213 114.442 0.771 RESID 21 (L): HA 4.361 4.361 4.409 -0.048 RESID 21 (L): CB 40.669 40.669 41.801 -1.132 RESID 21 (L): H 7.446 7.446 7.838 -0.392 RESID 22 (T): N 111.646 111.646 109.107 2.539 RESID 22 (T): HA 4.358 4.358 4.370 -0.012 RESID 22 (T): CA 57.847 57.847 61.505 -3.658 RESID 22 (T): CB 67.874 67.874 70.338 -2.464 RESID 22 (T): H 8.341 8.341 7.878 0.463 RESID 23 (Y): N 121.961 121.961 119.299 2.662 RESID 23 (Y): HA 4.332 4.332 4.825 -0.493 RESID 23 (Y): CA 56.013 56.013 58.148 -2.135 RESID 23 (Y): CB 34.030 34.030 37.254 -3.224 RESID 23 (Y): H 8.574 8.574 8.660 -0.086 RESID 24 (R): N 115.017 115.017 116.973 -1.956 RESID 24 (R): HA 4.243 4.243 4.488 -0.245 RESID 24 (R): CA 52.918 52.918 54.846 -1.928 RESID 24 (R): CB 27.167 27.167 31.250 -4.083 RESID 24 (R): H 7.306 7.306 7.262 0.044 RESID 25 (T): N 119.202 119.202 117.417 1.785 RESID 25 (T): HA 4.028 4.028 4.275 -0.247 RESID 25 (T): CA 62.017 62.017 63.914 -1.897 RESID 25 (T): CB 65.531 65.531 69.725 -4.194 RESID 25 (T): H 7.336 7.336 7.596 -0.260 RESID 26 (S): N 124.278 124.278 114.463 9.815 RESID 26 (S): HA 4.844 4.844 4.868 -0.024 RESID 26 (S): CA 52.638 52.638 55.272 -2.634 RESID 26 (S): CB 61.560 61.560 65.928 -4.368 RESID 26 (S): H 8.341 8.341 7.898 0.443 RESID 27 (P): HA 4.013 4.013 4.303 -0.290 RESID 27 (P): CA 62.775 62.775 65.162 -2.386 RESID 28 (D): N 115.653 115.653 116.925 -1.272 RESID 28 (D): HA 4.374 4.374 4.563 -0.189 RESID 28 (D): CA 54.447 54.447 56.840 -2.393 RESID 28 (D): CB 38.036 38.036 40.407 -2.370 RESID 28 (D): H 8.012 8.012 8.731 -0.719 RESID 29 (T): N 118.138 118.138 117.099 1.039 RESID 29 (T): HA 3.902 3.902 4.087 -0.185 RESID 29 (T): CA 62.742 62.742 66.233 -3.490 RESID 29 (T): CB 65.388 65.388 68.889 -3.501 RESID 29 (T): H 7.772 7.772 7.309 0.463 RESID 30 (L): N 118.852 118.852 121.371 -2.519 RESID 30 (L): HA 4.048 4.048 4.283 -0.235 RESID 30 (L): CA 54.961 54.961 57.726 -2.765 RESID 30 (L): CB 39.534 39.534 41.489 -1.955 RESID 30 (L): H 7.434 7.434 8.125 -0.691 RESID 31 (R): N 119.106 119.106 119.017 0.089 RESID 31 (R): HA 3.628 3.628 4.061 -0.433 RESID 31 (R): CA 57.985 57.985 58.961 -0.976 RESID 31 (R): H 8.563 8.563 7.854 0.709 RESID 32 (R): N 115.807 115.807 118.468 -2.661 RESID 32 (R): HA 4.056 4.056 4.280 -0.224 RESID 32 (R): CA 56.295 56.295 58.872 -2.577 RESID 32 (R): CB 27.358 27.358 30.159 -2.801 RESID 32 (R): H 7.780 7.780 7.519 0.261 RESID 33 (V): N 115.238 115.238 119.674 -4.436 RESID 33 (V): HA 3.909 3.909 3.759 0.150 RESID 33 (V): CA 62.241 62.241 66.645 -4.404 RESID 33 (V): CB 29.263 29.263 32.010 -2.747 RESID 33 (V): H 7.778 7.778 8.579 -0.801 RESID 34 (F): N 116.326 116.326 114.900 1.426 RESID 34 (F): HA 4.502 4.502 4.895 -0.393 RESID 34 (F): CB 36.139 36.139 40.608 -4.470 RESID 34 (F): H 8.256 8.256 7.961 0.295 RESID 35 (E): N 119.225 119.225 122.108 -2.883 RESID 35 (E): HA 5.062 5.062 4.186 0.876 RESID 35 (E): CA 54.671 54.671 59.789 -5.118 RESID 35 (E): CB 25.902 25.902 29.369 -3.467 RESID 35 (E): H 8.619 8.619 8.146 0.473 RESID 36 (K): N 118.414 118.414 117.799 0.615 RESID 36 (K): HA 3.886 3.886 4.172 -0.286 RESID 36 (K): CA 55.130 55.130 58.278 -3.148 RESID 36 (K): CB 28.962 28.962 31.846 -2.884 RESID 36 (K): H 6.870 6.870 7.797 -0.927 RESID 37 (Y): N 115.035 115.035 119.590 -4.555 RESID 37 (Y): HA 4.310 4.310 4.380 -0.070 RESID 37 (Y): CA 55.763 55.763 59.738 -3.975 RESID 37 (Y): CB 36.453 36.453 39.005 -2.552 RESID 37 (Y): H 7.619 7.619 7.763 -0.144 RESID 38 (G): N 104.721 104.721 105.747 -1.026 RESID 38 (G): CA 41.382 41.382 45.415 -4.033 RESID 38 (G): H 7.363 7.363 7.962 -0.599 RESID 39 (R): N 115.782 115.782 119.918 -4.136 RESID 39 (R): HA 4.378 4.378 4.705 -0.327 RESID 39 (R): CA 54.444 54.444 54.882 -0.438 RESID 39 (R): H 7.996 7.996 8.002 -0.006 RESID 40 (V): N 130.211 130.211 120.075 10.136 RESID 40 (V): HA 3.646 3.646 2.585 1.061 RESID 40 (V): CA 59.296 59.296 63.004 -3.708 RESID 40 (V): CB 30.160 30.160 31.386 -1.226 RESID 40 (V): H 8.862 8.862 8.651 0.211 RESID 41 (G): N 115.326 115.326 106.943 8.383 RESID 41 (G): CA 42.700 42.700 45.864 -3.164 RESID 41 (G): H 9.073 9.073 8.323 0.750 RESID 42 (D): N 115.706 115.706 119.128 -3.422 RESID 42 (D): HA 4.693 4.693 4.935 -0.242 RESID 42 (D): CB 41.207 41.207 44.064 -2.857 RESID 42 (D): H 7.353 7.353 7.960 -0.607 RESID 43 (V): N 122.699 122.699 120.943 1.756 RESID 43 (V): HA 4.691 4.691 4.515 0.176 RESID 43 (V): CB 31.847 31.847 34.478 -2.631 RESID 43 (V): H 7.451 7.451 8.547 -1.096 RESID 44 (Y): N 126.254 126.254 126.303 -0.049 RESID 44 (Y): HA 5.095 5.095 4.698 0.397 RESID 44 (Y): CA 52.512 52.512 56.594 -4.082 RESID 44 (Y): H 9.156 9.156 8.126 1.030 RESID 45 (I): N 129.723 129.723 120.819 8.904 RESID 45 (I): HA 4.280 4.280 4.196 0.084 RESID 45 (I): CB 35.778 35.778 40.176 -4.398 RESID 45 (I): H 8.201 8.201 6.785 1.416 RESID 46 (P): HA 3.705 3.705 4.407 -0.702 RESID 46 (P): CA 59.668 59.668 63.210 -3.542 RESID 47 (R): N 119.862 119.862 120.423 -0.561 RESID 47 (R): HA 4.642 4.642 4.081 0.561 RESID 47 (R): CB 29.579 29.579 30.601 -1.022 RESID 47 (R): H 8.340 8.340 7.143 1.197 RESID 48 (D): N 123.986 123.986 121.673 2.313 RESID 48 (D): HA 4.380 4.380 4.513 -0.133 RESID 48 (D): CA 52.101 52.101 56.005 -3.904 RESID 48 (D): CB 40.610 40.610 40.994 -0.384 RESID 48 (D): H 8.681 8.681 8.436 0.245 RESID 49 (R): N 126.275 126.275 124.089 2.186 RESID 49 (R): HA 3.812 3.812 3.902 -0.090 RESID 49 (R): CA 55.307 55.307 57.660 -2.353 RESID 49 (R): CB 27.169 27.169 29.860 -2.692 RESID 49 (R): H 8.738 8.738 8.678 0.060 RESID 50 (Y): N 117.791 117.791 115.218 2.573 RESID 50 (Y): HA 4.596 4.596 4.688 -0.092 RESID 50 (Y): CB 35.574 35.574 39.793 -4.219 RESID 50 (Y): H 8.523 8.523 7.919 0.604 RESID 51 (T): N 110.505 110.505 110.326 0.179 RESID 51 (T): HA 4.235 4.235 4.460 -0.225 RESID 51 (T): CA 59.228 59.228 61.658 -2.430 RESID 51 (T): CB 67.318 67.318 70.408 -3.090 RESID 51 (T): H 9.066 9.066 7.819 1.247 RESID 52 (K): N 113.729 113.729 118.767 -5.038 RESID 52 (K): HA 3.931 3.931 3.949 -0.018 RESID 52 (K): CA 54.646 54.646 57.941 -3.295 RESID 52 (K): H 7.860 7.860 7.829 0.031 RESID 53 (E): N 119.127 119.127 117.032 2.095 RESID 53 (E): HA 4.340 4.340 4.199 0.141 RESID 53 (E): CA 53.567 53.567 57.731 -4.164 RESID 53 (E): H 7.721 7.721 7.954 -0.233 RESID 54 (S): N 116.299 116.299 113.335 2.964 RESID 54 (S): HA 4.333 4.333 4.769 -0.436 RESID 54 (S): CB 61.019 61.019 63.256 -2.237 RESID 54 (S): H 8.654 8.654 7.813 0.841 RESID 55 (R): N 121.221 121.221 122.900 -1.679 RESID 55 (R): HA 4.133 4.133 4.084 0.049 RESID 55 (R): CA 55.375 55.375 57.453 -2.078 RESID 55 (R): CB 28.161 28.161 30.201 -2.040 RESID 55 (R): H 8.012 8.012 7.825 0.187 RESID 56 (G): N 106.752 106.752 106.155 0.597 RESID 56 (G): CA 42.905 42.905 45.988 -3.083 RESID 56 (G): H 8.405 8.405 8.794 -0.389 RESID 57 (F): N 112.983 112.983 114.593 -1.610 RESID 57 (F): HA 5.596 5.596 4.966 0.630 RESID 57 (F): CA 51.481 51.481 55.383 -3.902 RESID 57 (F): CB 39.229 39.229 40.132 -0.903 RESID 57 (F): H 6.914 6.914 7.267 -0.353 RESID 58 (A): N 118.236 118.236 120.165 -1.929 RESID 58 (A): HA 4.767 4.767 4.186 0.581 RESID 58 (A): CA 46.720 46.720 51.128 -4.408 RESID 58 (A): CB 23.251 23.251 21.615 1.636 RESID 58 (A): H 8.821 8.821 8.109 0.712 RESID 59 (F): N 115.842 115.842 120.249 -4.407 RESID 59 (F): HA 5.701 5.701 5.168 0.533 RESID 59 (F): CA 53.534 53.534 55.786 -2.252 RESID 59 (F): H 8.991 8.991 8.621 0.370 RESID 60 (V): N 122.916 122.916 125.795 -2.879 RESID 60 (V): HA 4.254 4.254 4.151 0.103 RESID 60 (V): CA 58.598 58.598 62.839 -4.241 RESID 60 (V): CB 30.714 30.714 32.863 -2.149 RESID 60 (V): H 8.625 8.625 7.950 0.675 RESID 61 (R): N 124.385 124.385 123.283 1.102 RESID 61 (R): HA 5.411 5.411 4.978 0.433 RESID 61 (R): CA 50.673 50.673 55.540 -4.867 RESID 61 (R): CB 29.124 29.124 32.368 -3.244 RESID 61 (R): H 8.780 8.780 8.286 0.494 RESID 62 (F): N 122.679 122.679 124.434 -1.755 RESID 62 (F): HA 4.851 4.851 4.432 0.419 RESID 62 (F): CA 54.520 54.520 57.871 -3.351 RESID 62 (F): CB 39.441 39.441 40.460 -1.019 RESID 62 (F): H 9.251 9.251 9.222 0.029 RESID 63 (H): N 119.799 119.799 115.176 4.623 RESID 63 (H): HA 4.359 4.359 4.829 -0.470 RESID 63 (H): CA 56.936 56.936 55.942 0.994 RESID 63 (H): CB 27.011 27.011 31.483 -4.472 RESID 63 (H): H 8.022 8.022 8.927 -0.905 RESID 64 (D): N 119.751 119.751 119.340 0.411 RESID 64 (D): HA 5.055 5.055 5.065 -0.010 RESID 64 (D): CA 50.044 50.044 52.724 -2.680 RESID 64 (D): CB 40.993 40.993 42.899 -1.906 RESID 64 (D): H 9.140 9.140 7.960 1.180 RESID 65 (K): N 127.656 127.656 125.880 1.776 RESID 65 (K): HA 3.840 3.840 4.009 -0.169 RESID 65 (K): CA 56.957 56.957 59.128 -2.171 RESID 65 (K): CB 30.072 30.072 32.312 -2.240 RESID 65 (K): H 8.779 8.779 8.875 -0.096 RESID 66 (R): N 118.552 118.552 117.766 0.786 RESID 66 (R): HA 4.068 4.068 4.158 -0.090 RESID 66 (R): CB 26.514 26.514 29.838 -3.324 RESID 66 (R): H 8.598 8.598 8.089 0.509 RESID 67 (D): N 119.596 119.596 120.896 -1.300 RESID 67 (D): HA 4.203 4.203 4.600 -0.397 RESID 67 (D): CA 53.955 53.955 56.739 -2.784 RESID 67 (D): H 7.079 7.079 7.712 -0.633 RESID 68 (A): N 119.561 119.561 123.531 -3.970 RESID 68 (A): HA 2.896 2.896 3.569 -0.673 RESID 68 (A): CA 51.522 51.522 55.040 -3.518 RESID 68 (A): CB 15.355 15.355 18.356 -3.001 RESID 68 (A): H 6.810 6.810 8.197 -1.387 RESID 69 (E): N 117.453 117.453 117.730 -0.277 RESID 69 (E): HA 3.648 3.648 3.946 -0.298 RESID 69 (E): CA 56.927 56.927 59.339 -2.412 RESID 69 (E): CB 26.724 26.724 29.596 -2.872 RESID 69 (E): H 8.008 8.008 8.223 -0.215 RESID 70 (D): N 120.370 120.370 119.907 0.463 RESID 70 (D): HA 4.268 4.268 4.503 -0.235 RESID 70 (D): CA 54.239 54.239 56.865 -2.626 RESID 70 (D): CB 37.290 37.290 40.364 -3.074 RESID 70 (D): H 8.008 8.008 7.681 0.327 RESID 71 (A): N 122.195 122.195 121.481 0.714 RESID 71 (A): HA 2.827 2.827 3.688 -0.861 RESID 71 (A): CA 51.472 51.472 54.885 -3.413 RESID 71 (A): CB 16.928 16.928 18.237 -1.309 RESID 71 (A): H 8.123 8.123 7.632 0.491 RESID 72 (M): N 118.587 118.587 113.637 4.950 RESID 72 (M): HA 3.644 3.644 4.378 -0.734 RESID 72 (M): CA 57.019 57.019 58.179 -1.160 RESID 72 (M): CB 30.002 30.002 32.847 -2.845 RESID 72 (M): H 8.303 8.303 7.598 0.705 RESID 73 (D): N 116.865 116.865 121.304 -4.439 RESID 73 (D): HA 4.319 4.319 4.479 -0.161 RESID 73 (D): CB 37.919 37.919 40.986 -3.067 RESID 73 (D): H 7.696 7.696 7.976 -0.280 RESID 74 (A): N 118.013 118.013 117.845 0.168 RESID 74 (A): HA 4.112 4.112 4.497 -0.385 RESID 74 (A): CA 51.058 51.058 52.916 -1.858 RESID 74 (A): CB 17.366 17.366 20.582 -3.216 RESID 74 (A): H 7.298 7.298 7.517 -0.219 RESID 75 (M): N 112.292 112.292 115.212 -2.920 RESID 75 (M): HA 4.729 4.729 4.633 0.096 RESID 75 (M): CA 50.438 50.438 54.607 -4.169 RESID 75 (M): H 8.041 8.041 7.516 0.525 RESID 76 (D): N 119.960 119.960 121.157 -1.197 RESID 76 (D): HA 4.390 4.390 4.403 -0.013 RESID 76 (D): CA 54.835 54.835 56.391 -1.556 RESID 76 (D): CB 38.427 38.427 40.895 -2.468 RESID 76 (D): H 7.800 7.800 7.730 0.070 RESID 77 (G): N 117.720 117.720 114.490 3.230 RESID 77 (G): CA 42.772 42.772 45.312 -2.540 RESID 77 (G): H 8.604 8.604 8.391 0.213 RESID 78 (A): N 123.735 123.735 122.364 1.371 RESID 78 (A): HA 4.303 4.303 4.486 -0.183 RESID 78 (A): CA 49.091 49.091 51.908 -2.817 RESID 78 (A): CB 17.192 17.192 20.430 -3.237 RESID 78 (A): H 7.912 7.912 7.692 0.220 RESID 79 (V): N 118.725 118.725 115.602 3.123 RESID 79 (V): HA 4.627 4.627 4.383 0.244 RESID 79 (V): CB 29.698 29.698 34.391 -4.693 RESID 79 (V): H 8.068 8.068 8.088 -0.020 RESID 80 (L): N 129.443 129.443 126.311 3.132 RESID 80 (L): HA 4.550 4.550 4.555 -0.005 RESID 80 (L): CB 42.418 42.418 42.476 -0.058 RESID 80 (L): H 8.889 8.889 8.468 0.421 RESID 81 (D): N 129.558 129.558 115.890 13.668 RESID 81 (D): HA 4.227 4.227 4.718 -0.491 RESID 81 (D): CA 52.030 52.030 54.934 -2.904 RESID 81 (D): CB 37.032 37.032 42.555 -5.523 RESID 81 (D): H 9.425 9.425 8.505 0.920 RESID 82 (G): N 100.653 100.653 107.420 -6.767 RESID 82 (G): CA 42.597 42.597 44.996 -2.399 RESID 82 (G): H 8.005 8.005 8.265 -0.260 RESID 83 (R): N 120.115 120.115 120.438 -0.323 RESID 83 (R): HA 4.543 4.543 4.654 -0.111 RESID 83 (R): CA 51.375 51.375 55.167 -3.792 RESID 83 (R): CB 30.333 30.333 31.453 -1.120 RESID 83 (R): H 7.494 7.494 7.915 -0.421 RESID 84 (E): N 121.248 121.248 118.284 2.964 RESID 84 (E): HA 4.301 4.301 5.359 -1.058 RESID 84 (E): CA 53.137 53.137 55.104 -1.967 RESID 84 (E): CB 26.935 26.935 32.956 -6.021 RESID 84 (E): H 8.349 8.349 8.358 -0.009 RESID 85 (L): N 128.085 128.085 117.574 10.511 RESID 85 (L): HA 4.557 4.557 4.844 -0.287 RESID 85 (L): CB 40.575 40.575 45.903 -5.328 RESID 85 (L): H 9.361 9.361 7.967 1.394 RESID 86 (R): N 121.116 121.116 119.906 1.210 RESID 86 (R): HA 5.165 5.165 5.254 -0.089 RESID 86 (R): CA 51.312 51.312 54.210 -2.898 RESID 86 (R): CB 29.376 29.376 34.252 -4.876 RESID 86 (R): H 7.484 7.484 8.650 -1.166 RESID 87 (V): N 126.175 126.175 122.965 3.210 RESID 87 (V): HA 5.013 5.013 5.007 0.006 RESID 87 (V): CA 58.310 58.310 61.397 -3.087 RESID 87 (V): CB 31.333 31.333 34.929 -3.596 RESID 87 (V): H 9.376 9.376 8.866 0.510 RESID 88 (Q): N 122.141 122.141 122.700 -0.559 RESID 88 (Q): HA 4.979 4.979 4.689 0.290 RESID 88 (Q): CA 50.631 50.631 53.458 -2.826 RESID 88 (Q): CB 30.515 30.515 31.560 -1.045 RESID 88 (Q): H 8.496 8.496 8.810 -0.314 RESID 89 (M): N 121.805 121.805 120.448 1.357 RESID 89 (M): HA 4.597 4.597 4.366 0.231 RESID 89 (M): CB 28.654 28.654 32.782 -4.128 RESID 89 (M): H 8.738 8.738 8.711 0.027 RESID 90 (A): N 127.625 127.625 128.404 -0.779 RESID 90 (A): HA 4.595 4.595 4.319 0.276 RESID 90 (A): CB 16.432 16.432 19.699 -3.267 RESID 90 (A): H 8.643 8.643 8.250 0.393 RESID 91 (R): HA 4.200 4.200 4.217 -0.017 RESID 91 (R): CA 54.040 54.040 56.273 -2.233 RESID 91 (R): CB 28.411 28.411 30.566 -2.155 RESID 91 (R): H 10.211 10.211 8.965 1.246 RESID 92 (Y): N 120.061 120.061 115.936 4.125 RESID 92 (Y): CB 36.766 36.766 40.410 -3.644 RESID 92 (Y): H 8.170 8.170 7.576 0.594 RESID 93 (G): N 109.723 109.723 107.696 2.027 RESID 93 (G): CA 41.898 41.898 45.274 -3.376 RESID 93 (G): H 8.318 8.318 8.923 -0.605 RESID 94 (R): N 120.983 120.983 117.858 3.125 RESID 94 (R): HA 4.207 4.207 4.729 -0.522 RESID 94 (R): CB 28.149 28.149 32.718 -4.569 RESID 94 (R): H 8.049 8.049 7.966 0.083 RESID 97 (D): N 119.731 119.731 115.706 4.025 RESID 97 (D): HA 4.504 4.504 4.878 -0.374 RESID 97 (D): CB 38.288 38.288 42.361 -4.072 RESID 97 (D): H 8.189 8.189 7.769 0.420 RESID 98 (S): N 115.957 115.957 119.963 -4.006 RESID 98 (S): HA 4.292 4.292 4.606 -0.314 RESID 98 (S): CA 55.578 55.578 59.026 -3.449 RESID 98 (S): H 8.071 8.071 9.045 -0.974 RESID 99 (H): CB 26.829 26.829 30.074 -3.245 RESID 100 (H): CB 26.620 26.620 31.687 -5.067 RESID 100 (H): H 8.293 8.293 8.291 0.002 N HA C CA CB H RESID 3 (Y): 3.178 -0.320 ----- ----- -3.813 -0.224 RESID 4 (G): 1.151 ----- ----- -2.672 ----- -0.039 RESID 5 (R): -1.149 0.238 ----- ----- ----- -0.446 RESID 8 (P): ----- -0.062 ----- -2.464 -3.684 ----- RESID 9 (D): 2.210 0.249 ----- ----- -2.837 -0.156 RESID 10 (V): -0.798 0.273 ----- -5.017 -2.848 -0.474 RESID 11 (E): 3.954 -0.213 ----- -1.858 -2.820 0.034 RESID 12 (G): 0.602 ----- ----- -3.201 ----- 0.143 RESID 13 (M): 0.168 ----- ----- ----- -4.732 0.004 RESID 14 (T): 4.845 0.360 ----- ----- -1.838 0.108 RESID 15 (S): 9.301 1.000 ----- -2.128 -0.418 0.660 RESID 16 (L): 0.939 0.754 ----- ----- -0.561 1.835 RESID 17 (K): -3.101 -0.999 ----- ----- -3.746 0.228 RESID 18 (V): 10.726 -0.172 ----- ----- -4.431 1.362 RESID 19 (D): 2.501 0.076 ----- -1.770 -1.280 0.290 RESID 20 (N): -2.360 0.211 ----- ----- -3.760 -0.409 RESID 21 (L): 0.771 -0.048 ----- ----- -1.132 -0.392 RESID 22 (T): 2.539 -0.012 ----- -3.658 -2.464 0.463 RESID 23 (Y): 2.662 -0.493 ----- -2.135 -3.224 -0.086 RESID 24 (R): -1.956 -0.245 ----- -1.928 -4.083 0.044 RESID 25 (T): 1.785 -0.247 ----- -1.897 -4.194 -0.260 RESID 26 (S): 9.815 -0.024 ----- -2.634 -4.368 0.443 RESID 27 (P): ----- -0.290 ----- -2.386 ----- ----- RESID 28 (D): -1.272 -0.189 ----- -2.393 -2.370 -0.719 RESID 29 (T): 1.039 -0.185 ----- -3.490 -3.501 0.463 RESID 30 (L): -2.519 -0.235 ----- -2.765 -1.955 -0.691 RESID 31 (R): 0.089 -0.433 ----- -0.976 ----- 0.709 RESID 32 (R): -2.661 -0.224 ----- -2.577 -2.801 0.261 RESID 33 (V): -4.436 0.150 ----- -4.404 -2.747 -0.801 RESID 34 (F): 1.426 -0.393 ----- ----- -4.470 0.295 RESID 35 (E): -2.883 0.876 ----- -5.118 -3.467 0.473 RESID 36 (K): 0.615 -0.286 ----- -3.148 -2.884 -0.927 RESID 37 (Y): -4.555 -0.070 ----- -3.975 -2.552 -0.144 RESID 38 (G): -1.026 ----- ----- -4.033 ----- -0.599 RESID 39 (R): -4.136 -0.327 ----- -0.438 ----- -0.006 RESID 40 (V): 10.136 1.061 ----- -3.708 -1.226 0.211 RESID 41 (G): 8.383 ----- ----- -3.164 ----- 0.750 RESID 42 (D): -3.422 -0.242 ----- ----- -2.857 -0.607 RESID 43 (V): 1.756 0.176 ----- ----- -2.631 -1.096 RESID 44 (Y): -0.049 0.397 ----- -4.082 ----- 1.030 RESID 45 (I): 8.904 0.084 ----- ----- -4.398 1.416 RESID 46 (P): ----- -0.702 ----- -3.542 ----- ----- RESID 47 (R): -0.561 0.561 ----- ----- -1.022 1.197 RESID 48 (D): 2.313 -0.133 ----- -3.904 -0.384 0.245 RESID 49 (R): 2.186 -0.090 ----- -2.353 -2.692 0.060 RESID 50 (Y): 2.573 -0.092 ----- ----- -4.219 0.604 RESID 51 (T): 0.179 -0.225 ----- -2.430 -3.090 1.247 RESID 52 (K): -5.038 -0.018 ----- -3.295 ----- 0.031 RESID 53 (E): 2.095 0.141 ----- -4.164 ----- -0.233 RESID 54 (S): 2.964 -0.436 ----- ----- -2.237 0.841 RESID 55 (R): -1.679 0.049 ----- -2.078 -2.040 0.187 RESID 56 (G): 0.597 ----- ----- -3.083 ----- -0.389 RESID 57 (F): -1.610 0.630 ----- -3.902 -0.903 -0.353 RESID 58 (A): -1.929 0.581 ----- -4.408 1.636 0.712 RESID 59 (F): -4.407 0.533 ----- -2.252 ----- 0.370 RESID 60 (V): -2.879 0.103 ----- -4.241 -2.149 0.675 RESID 61 (R): 1.102 0.433 ----- -4.867 -3.244 0.494 RESID 62 (F): -1.755 0.419 ----- -3.351 -1.019 0.029 RESID 63 (H): 4.623 -0.470 ----- 0.994 -4.472 -0.905 RESID 64 (D): 0.411 -0.010 ----- -2.680 -1.906 1.180 RESID 65 (K): 1.776 -0.169 ----- -2.171 -2.240 -0.096 RESID 66 (R): 0.786 -0.090 ----- ----- -3.324 0.509 RESID 67 (D): -1.300 -0.397 ----- -2.784 ----- -0.633 RESID 68 (A): -3.970 -0.673 ----- -3.518 -3.001 -1.387 RESID 69 (E): -0.277 -0.298 ----- -2.412 -2.872 -0.215 RESID 70 (D): 0.463 -0.235 ----- -2.626 -3.074 0.327 RESID 71 (A): 0.714 -0.861 ----- -3.413 -1.309 0.491 RESID 72 (M): 4.950 -0.734 ----- -1.160 -2.845 0.705 RESID 73 (D): -4.439 -0.161 ----- ----- -3.067 -0.280 RESID 74 (A): 0.168 -0.385 ----- -1.858 -3.216 -0.219 RESID 75 (M): -2.920 0.096 ----- -4.169 ----- 0.525 RESID 76 (D): -1.197 -0.013 ----- -1.556 -2.468 0.070 RESID 77 (G): 3.230 ----- ----- -2.540 ----- 0.213 RESID 78 (A): 1.371 -0.183 ----- -2.817 -3.237 0.220 RESID 79 (V): 3.123 0.244 ----- ----- -4.693 -0.020 RESID 80 (L): 3.132 -0.005 ----- ----- -0.058 0.421 RESID 81 (D): 13.668 -0.491 ----- -2.904 -5.523 0.920 RESID 82 (G): -6.767 ----- ----- -2.399 ----- -0.260 RESID 83 (R): -0.323 -0.111 ----- -3.792 -1.120 -0.421 RESID 84 (E): 2.964 -1.058 ----- -1.967 -6.021 -0.009 RESID 85 (L): 10.511 -0.287 ----- ----- -5.328 1.394 RESID 86 (R): 1.210 -0.089 ----- -2.898 -4.876 -1.166 RESID 87 (V): 3.210 0.006 ----- -3.087 -3.596 0.510 RESID 88 (Q): -0.559 0.290 ----- -2.826 -1.045 -0.314 RESID 89 (M): 1.357 0.231 ----- ----- -4.128 0.027 RESID 90 (A): -0.779 0.276 ----- ----- -3.267 0.393 RESID 91 (R): ----- -0.017 ----- -2.233 -2.155 1.246 RESID 92 (Y): 4.125 ----- ----- ----- -3.644 0.594 RESID 93 (G): 2.027 ----- ----- -3.376 ----- -0.605 RESID 94 (R): 3.125 -0.522 ----- ----- -4.569 0.083 RESID 97 (D): 4.025 -0.374 ----- ----- -4.072 0.420 RESID 98 (S): -4.006 -0.314 ----- -3.449 ----- -0.974 RESID 99 (H): ----- ----- ----- ----- -3.245 ----- RESID 100 (H): ----- ----- ----- ----- -5.067 0.002 DATA CS_STAT_INFO N RMS: 3.991 ppm Count: 89 Average Difference: -0.996 +/- 3.886 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 99 Average Difference: 0.063 +/- 0.409 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: 3.065 ppm Count: 66 Average Difference: 2.872 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 3.236 ppm Count: 75 Average Difference: 2.915 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 91 Average Difference: -0.130 +/- 0.627 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 113.853 2.571 RESID 2 (S): HA 4.388 4.388 4.477 -0.089 RESID 2 (S): CA 55.432 55.432 57.852 -2.420 RESID 2 (S): CB 60.935 60.935 63.960 -3.025 RESID 2 (S): H 8.112 8.112 8.436 -0.324 RESID 3 (Y): N 121.580 121.580 118.982 2.598 RESID 3 (Y): HA 4.637 4.637 4.785 -0.148 RESID 3 (Y): CB 35.822 35.822 39.946 -4.124 RESID 3 (Y): H 8.182 8.182 7.546 0.636 RESID 4 (G): N 109.681 109.681 108.433 1.248 RESID 4 (G): CA 42.434 42.434 44.833 -2.399 RESID 4 (G): H 8.361 8.361 8.244 0.117 RESID 5 (R): N 120.061 120.061 120.736 -0.675 RESID 5 (R): HA 4.579 4.579 4.298 0.281 RESID 5 (R): H 7.950 7.950 8.309 -0.359 RESID 8 (P): HA 4.276 4.276 4.518 -0.242 RESID 8 (P): CA 60.335 60.335 62.410 -2.075 RESID 8 (P): CB 28.836 28.836 32.707 -3.871 RESID 9 (D): N 117.712 117.712 115.017 2.695 RESID 9 (D): HA 4.547 4.547 4.273 0.274 RESID 9 (D): CB 36.986 36.986 39.758 -2.772 RESID 9 (D): H 8.479 8.479 8.723 -0.244 RESID 10 (V): N 118.590 118.590 119.137 -0.547 RESID 10 (V): HA 4.024 4.024 3.838 0.186 RESID 10 (V): CA 60.015 60.015 65.499 -5.484 RESID 10 (V): CB 28.938 28.938 31.736 -2.798 RESID 10 (V): H 7.627 7.627 8.451 -0.824 RESID 11 (E): N 122.294 122.294 119.558 2.736 RESID 11 (E): HA 4.043 4.043 4.195 -0.152 RESID 11 (E): CA 55.341 55.341 57.627 -2.286 RESID 11 (E): CB 26.350 26.350 29.163 -2.813 RESID 11 (E): H 8.507 8.507 8.768 -0.261 RESID 12 (G): N 107.496 107.496 106.081 1.415 RESID 12 (G): CA 42.239 42.239 45.313 -3.074 RESID 12 (G): H 8.063 8.063 7.951 0.112 RESID 13 (M): N 118.513 118.513 118.737 -0.224 RESID 13 (M): CB 30.961 30.961 36.716 -5.755 RESID 13 (M): H 7.462 7.462 7.522 -0.060 RESID 14 (T): N 119.367 119.367 116.303 3.064 RESID 14 (T): HA 4.524 4.524 4.319 0.205 RESID 14 (T): CB 67.348 67.348 69.407 -2.059 RESID 14 (T): H 9.031 9.031 8.336 0.695 RESID 15 (S): N 123.278 123.278 118.003 5.275 RESID 15 (S): HA 5.230 5.230 4.692 0.538 RESID 15 (S): CA 56.244 56.244 57.806 -1.562 RESID 15 (S): CB 61.823 61.823 63.331 -1.508 RESID 15 (S): H 9.223 9.223 9.003 0.220 RESID 16 (L): N 123.351 123.351 125.665 -2.314 RESID 16 (L): HA 5.027 5.027 4.276 0.751 RESID 16 (L): CB 40.969 40.969 43.484 -2.515 RESID 16 (L): H 9.396 9.396 7.699 1.697 RESID 17 (K): N 124.202 124.202 124.008 0.194 RESID 17 (K): HA 4.610 4.610 5.647 -1.037 RESID 17 (K): CB 32.081 32.081 36.615 -4.534 RESID 17 (K): H 9.263 9.263 8.999 0.264 RESID 18 (V): N 130.111 130.111 121.205 8.906 RESID 18 (V): HA 4.755 4.755 5.021 -0.266 RESID 18 (V): CB 30.590 30.590 35.361 -4.771 RESID 18 (V): H 9.247 9.247 7.971 1.276 RESID 19 (D): N 125.168 125.168 124.224 0.944 RESID 19 (D): HA 5.220 5.220 4.968 0.252 RESID 19 (D): CA 50.511 50.511 53.290 -2.779 RESID 19 (D): CB 42.315 42.315 45.096 -2.781 RESID 19 (D): H 9.269 9.269 9.160 0.109 RESID 20 (N): N 112.069 112.069 114.764 -2.695 RESID 20 (N): HA 4.533 4.533 4.505 0.028 RESID 20 (N): CB 34.471 34.471 37.982 -3.511 RESID 20 (N): H 8.434 8.434 8.624 -0.190 RESID 21 (L): N 115.213 115.213 115.197 0.016 RESID 21 (L): HA 4.361 4.361 4.374 -0.013 RESID 21 (L): CB 40.669 40.669 41.358 -0.689 RESID 21 (L): H 7.446 7.446 7.789 -0.343 RESID 22 (T): N 111.646 111.646 110.242 1.404 RESID 22 (T): HA 4.358 4.358 4.569 -0.211 RESID 22 (T): CA 57.847 57.847 60.529 -2.682 RESID 22 (T): CB 67.874 67.874 70.471 -2.597 RESID 22 (T): H 8.341 8.341 7.862 0.479 RESID 23 (Y): N 121.961 121.961 117.277 4.684 RESID 23 (Y): HA 4.332 4.332 4.552 -0.220 RESID 23 (Y): CA 56.013 56.013 58.996 -2.983 RESID 23 (Y): CB 34.030 34.030 37.575 -3.545 RESID 23 (Y): H 8.574 8.574 8.919 -0.345 RESID 24 (R): N 115.017 115.017 116.105 -1.088 RESID 24 (R): HA 4.243 4.243 4.501 -0.258 RESID 24 (R): CA 52.918 52.918 54.814 -1.896 RESID 24 (R): CB 27.167 27.167 31.842 -4.675 RESID 24 (R): H 7.306 7.306 7.334 -0.028 RESID 25 (T): N 119.202 119.202 118.072 1.130 RESID 25 (T): HA 4.028 4.028 4.168 -0.140 RESID 25 (T): CA 62.017 62.017 64.638 -2.621 RESID 25 (T): CB 65.531 65.531 69.498 -3.967 RESID 25 (T): H 7.336 7.336 7.469 -0.133 RESID 26 (S): N 124.278 124.278 116.449 7.829 RESID 26 (S): HA 4.844 4.844 4.983 -0.139 RESID 26 (S): CA 52.638 52.638 55.472 -2.834 RESID 26 (S): CB 61.560 61.560 65.109 -3.549 RESID 26 (S): H 8.341 8.341 8.027 0.314 RESID 27 (P): HA 4.013 4.013 4.393 -0.380 RESID 27 (P): CA 62.775 62.775 65.069 -2.294 RESID 28 (D): N 115.653 115.653 115.860 -0.207 RESID 28 (D): HA 4.374 4.374 4.556 -0.182 RESID 28 (D): CA 54.447 54.447 57.499 -3.052 RESID 28 (D): CB 38.036 38.036 39.732 -1.696 RESID 28 (D): H 8.012 8.012 8.742 -0.730 RESID 29 (T): N 118.138 118.138 116.415 1.723 RESID 29 (T): HA 3.902 3.902 4.144 -0.242 RESID 29 (T): CA 62.742 62.742 65.517 -2.775 RESID 29 (T): CB 65.388 65.388 68.570 -3.183 RESID 29 (T): H 7.772 7.772 7.397 0.375 RESID 30 (L): N 118.852 118.852 121.393 -2.541 RESID 30 (L): HA 4.048 4.048 4.339 -0.291 RESID 30 (L): CA 54.961 54.961 57.519 -2.558 RESID 30 (L): CB 39.534 39.534 41.356 -1.822 RESID 30 (L): H 7.434 7.434 7.809 -0.375 RESID 31 (R): N 119.106 119.106 119.086 0.020 RESID 31 (R): HA 3.628 3.628 4.128 -0.500 RESID 31 (R): CA 57.985 57.985 58.797 -0.812 RESID 31 (R): H 8.563 8.563 7.821 0.742 RESID 32 (R): N 115.807 115.807 118.787 -2.980 RESID 32 (R): HA 4.056 4.056 4.270 -0.214 RESID 32 (R): CA 56.295 56.295 58.899 -2.604 RESID 32 (R): CB 27.358 27.358 30.203 -2.845 RESID 32 (R): H 7.780 7.780 7.540 0.240 RESID 33 (V): N 115.238 115.238 119.568 -4.330 RESID 33 (V): HA 3.909 3.909 3.747 0.162 RESID 33 (V): CA 62.241 62.241 66.674 -4.433 RESID 33 (V): CB 29.263 29.263 31.991 -2.728 RESID 33 (V): H 7.778 7.778 8.592 -0.814 RESID 34 (F): N 116.326 116.326 114.834 1.492 RESID 34 (F): HA 4.502 4.502 4.945 -0.443 RESID 34 (F): CB 36.139 36.139 40.303 -4.163 RESID 34 (F): H 8.256 8.256 7.918 0.338 RESID 35 (E): N 119.225 119.225 122.234 -3.009 RESID 35 (E): HA 5.062 5.062 4.281 0.781 RESID 35 (E): CA 54.671 54.671 59.496 -4.825 RESID 35 (E): CB 25.902 25.902 29.431 -3.529 RESID 35 (E): H 8.619 8.619 8.085 0.534 RESID 36 (K): N 118.414 118.414 118.571 -0.157 RESID 36 (K): HA 3.886 3.886 4.161 -0.275 RESID 36 (K): CA 55.130 55.130 58.563 -3.433 RESID 36 (K): CB 28.962 28.962 31.807 -2.845 RESID 36 (K): H 6.870 6.870 8.040 -1.170 RESID 37 (Y): N 115.035 115.035 118.870 -3.835 RESID 37 (Y): HA 4.310 4.310 4.436 -0.126 RESID 37 (Y): CA 55.763 55.763 58.955 -3.192 RESID 37 (Y): CB 36.453 36.453 39.145 -2.692 RESID 37 (Y): H 7.619 7.619 7.859 -0.240 RESID 38 (G): N 104.721 104.721 103.939 0.782 RESID 38 (G): CA 41.382 41.382 44.675 -3.293 RESID 38 (G): H 7.363 7.363 7.607 -0.244 RESID 39 (R): N 115.782 115.782 121.787 -6.005 RESID 39 (R): HA 4.378 4.378 4.171 0.207 RESID 39 (R): CA 54.444 54.444 56.641 -2.197 RESID 39 (R): H 7.996 7.996 8.619 -0.623 RESID 40 (V): N 130.211 130.211 126.702 3.509 RESID 40 (V): HA 3.646 3.646 3.412 0.234 RESID 40 (V): CA 59.296 59.296 61.403 -2.107 RESID 40 (V): CB 30.160 30.160 30.655 -0.495 RESID 40 (V): H 8.862 8.862 8.050 0.812 RESID 41 (G): N 115.326 115.326 111.829 3.497 RESID 41 (G): CA 42.700 42.700 46.142 -3.442 RESID 41 (G): H 9.073 9.073 8.271 0.802 RESID 42 (D): N 115.706 115.706 117.420 -1.714 RESID 42 (D): HA 4.693 4.693 4.902 -0.209 RESID 42 (D): CB 41.207 41.207 44.299 -3.092 RESID 42 (D): H 7.353 7.353 7.491 -0.138 RESID 43 (V): N 122.699 122.699 121.744 0.955 RESID 43 (V): HA 4.691 4.691 4.280 0.411 RESID 43 (V): CB 31.847 31.847 32.282 -0.435 RESID 43 (V): H 7.451 7.451 8.583 -1.132 RESID 44 (Y): N 126.254 126.254 121.398 4.856 RESID 44 (Y): HA 5.095 5.095 4.245 0.850 RESID 44 (Y): CA 52.512 52.512 59.630 -7.118 RESID 44 (Y): H 9.156 9.156 7.643 1.513 RESID 45 (I): N 129.723 129.723 122.883 6.840 RESID 45 (I): HA 4.280 4.280 3.973 0.307 RESID 45 (I): CB 35.778 35.778 39.127 -3.349 RESID 45 (I): H 8.201 8.201 7.403 0.798 RESID 46 (P): HA 3.705 3.705 4.057 -0.352 RESID 46 (P): CA 59.668 59.668 62.564 -2.896 RESID 47 (R): N 119.862 119.862 120.208 -0.346 RESID 47 (R): HA 4.642 4.642 4.011 0.631 RESID 47 (R): CB 29.579 29.579 30.260 -0.681 RESID 47 (R): H 8.340 8.340 7.215 1.125 RESID 48 (D): N 123.986 123.986 120.485 3.501 RESID 48 (D): HA 4.380 4.380 4.397 -0.017 RESID 48 (D): CA 52.101 52.101 56.101 -4.000 RESID 48 (D): CB 40.610 40.610 40.649 -0.039 RESID 48 (D): H 8.681 8.681 8.523 0.158 RESID 49 (R): N 126.275 126.275 124.448 1.827 RESID 49 (R): HA 3.812 3.812 3.964 -0.152 RESID 49 (R): CA 55.307 55.307 57.741 -2.434 RESID 49 (R): CB 27.169 27.169 29.185 -2.016 RESID 49 (R): H 8.738 8.738 8.622 0.116 RESID 50 (Y): N 117.791 117.791 115.021 2.770 RESID 50 (Y): HA 4.596 4.596 4.809 -0.212 RESID 50 (Y): CB 35.574 35.574 39.644 -4.070 RESID 50 (Y): H 8.523 8.523 7.964 0.559 RESID 51 (T): N 110.505 110.505 108.864 1.641 RESID 51 (T): HA 4.235 4.235 4.478 -0.243 RESID 51 (T): CA 59.228 59.228 61.841 -2.613 RESID 51 (T): CB 67.318 67.318 70.904 -3.586 RESID 51 (T): H 9.066 9.066 7.485 1.581 RESID 52 (K): N 113.729 113.729 120.456 -6.727 RESID 52 (K): HA 3.931 3.931 3.933 -0.002 RESID 52 (K): CA 54.646 54.646 57.668 -3.022 RESID 52 (K): H 7.860 7.860 8.305 -0.445 RESID 53 (E): N 119.127 119.127 116.506 2.621 RESID 53 (E): HA 4.340 4.340 4.423 -0.083 RESID 53 (E): CA 53.567 53.567 56.202 -2.635 RESID 53 (E): H 7.721 7.721 8.105 -0.384 RESID 54 (S): N 116.299 116.299 115.618 0.681 RESID 54 (S): HA 4.333 4.333 4.738 -0.405 RESID 54 (S): CB 61.019 61.019 63.406 -2.387 RESID 54 (S): H 8.654 8.654 7.967 0.687 RESID 55 (R): N 121.221 121.221 122.198 -0.977 RESID 55 (R): HA 4.133 4.133 3.981 0.152 RESID 55 (R): CA 55.375 55.375 57.667 -2.292 RESID 55 (R): CB 28.161 28.161 29.892 -1.731 RESID 55 (R): H 8.012 8.012 8.202 -0.190 RESID 56 (G): N 106.752 106.752 106.274 0.478 RESID 56 (G): CA 42.905 42.905 45.397 -2.492 RESID 56 (G): H 8.405 8.405 8.474 -0.069 RESID 57 (F): N 112.983 112.983 114.484 -1.501 RESID 57 (F): HA 5.596 5.596 5.211 0.385 RESID 57 (F): CA 51.481 51.481 55.449 -3.968 RESID 57 (F): CB 39.229 39.229 40.853 -1.624 RESID 57 (F): H 6.914 6.914 7.086 -0.172 RESID 58 (A): N 118.236 118.236 119.715 -1.479 RESID 58 (A): HA 4.767 4.767 4.482 0.285 RESID 58 (A): CA 46.720 46.720 50.491 -3.771 RESID 58 (A): CB 23.251 23.251 22.668 0.583 RESID 58 (A): H 8.821 8.821 9.290 -0.469 RESID 59 (F): N 115.842 115.842 119.628 -3.786 RESID 59 (F): HA 5.701 5.701 4.915 0.786 RESID 59 (F): CA 53.534 53.534 56.097 -2.563 RESID 59 (F): H 8.991 8.991 8.513 0.478 RESID 60 (V): N 122.916 122.916 123.348 -0.432 RESID 60 (V): HA 4.254 4.254 4.074 0.180 RESID 60 (V): CA 58.598 58.598 63.077 -4.479 RESID 60 (V): CB 30.714 30.714 32.211 -1.497 RESID 60 (V): H 8.625 8.625 7.710 0.915 RESID 61 (R): N 124.385 124.385 123.646 0.739 RESID 61 (R): HA 5.411 5.411 5.230 0.181 RESID 61 (R): CA 50.673 50.673 54.596 -3.923 RESID 61 (R): CB 29.124 29.124 34.673 -5.549 RESID 61 (R): H 8.780 8.780 8.476 0.304 RESID 62 (F): N 122.679 122.679 118.012 4.667 RESID 62 (F): HA 4.851 4.851 5.582 -0.731 RESID 62 (F): CA 54.520 54.520 55.843 -1.323 RESID 62 (F): CB 39.441 39.441 43.272 -3.831 RESID 62 (F): H 9.251 9.251 8.223 1.028 RESID 63 (H): N 119.799 119.799 116.771 3.028 RESID 63 (H): HA 4.359 4.359 5.110 -0.751 RESID 63 (H): CA 56.936 56.936 55.926 1.010 RESID 63 (H): CB 27.011 27.011 31.884 -4.872 RESID 63 (H): H 8.022 8.022 9.129 -1.107 RESID 64 (D): N 119.751 119.751 118.792 0.959 RESID 64 (D): HA 5.055 5.055 5.012 0.043 RESID 64 (D): CA 50.044 50.044 52.880 -2.837 RESID 64 (D): CB 40.993 40.993 43.426 -2.433 RESID 64 (D): H 9.140 9.140 7.932 1.208 RESID 65 (K): N 127.656 127.656 126.040 1.616 RESID 65 (K): HA 3.840 3.840 3.993 -0.153 RESID 65 (K): CA 56.957 56.957 58.888 -1.931 RESID 65 (K): CB 30.072 30.072 32.253 -2.181 RESID 65 (K): H 8.779 8.779 8.719 0.060 RESID 66 (R): N 118.552 118.552 118.258 0.294 RESID 66 (R): HA 4.068 4.068 4.187 -0.119 RESID 66 (R): CB 26.514 26.514 30.060 -3.546 RESID 66 (R): H 8.598 8.598 8.864 -0.266 RESID 67 (D): N 119.596 119.596 121.068 -1.472 RESID 67 (D): HA 4.203 4.203 4.673 -0.470 RESID 67 (D): CA 53.955 53.955 56.737 -2.782 RESID 67 (D): H 7.079 7.079 7.822 -0.743 RESID 68 (A): N 119.561 119.561 122.578 -3.017 RESID 68 (A): HA 2.896 2.896 3.810 -0.914 RESID 68 (A): CA 51.522 51.522 54.804 -3.282 RESID 68 (A): CB 15.355 15.355 18.544 -3.189 RESID 68 (A): H 6.810 6.810 7.849 -1.039 RESID 69 (E): N 117.453 117.453 118.653 -1.200 RESID 69 (E): HA 3.648 3.648 4.013 -0.365 RESID 69 (E): CA 56.927 56.927 59.114 -2.187 RESID 69 (E): CB 26.724 26.724 29.633 -2.909 RESID 69 (E): H 8.008 8.008 8.220 -0.212 RESID 70 (D): N 120.370 120.370 119.807 0.563 RESID 70 (D): HA 4.268 4.268 4.506 -0.238 RESID 70 (D): CA 54.239 54.239 56.847 -2.608 RESID 70 (D): CB 37.290 37.290 40.401 -3.111 RESID 70 (D): H 8.008 8.008 7.667 0.341 RESID 71 (A): N 122.195 122.195 121.605 0.590 RESID 71 (A): HA 2.827 2.827 3.766 -0.939 RESID 71 (A): CA 51.472 51.472 54.755 -3.283 RESID 71 (A): CB 16.928 16.928 18.046 -1.118 RESID 71 (A): H 8.123 8.123 7.543 0.580 RESID 72 (M): N 118.587 118.587 113.686 4.901 RESID 72 (M): HA 3.644 3.644 4.345 -0.701 RESID 72 (M): CA 57.019 57.019 58.249 -1.230 RESID 72 (M): CB 30.002 30.002 32.789 -2.787 RESID 72 (M): H 8.303 8.303 7.613 0.690 RESID 73 (D): N 116.865 116.865 120.893 -4.028 RESID 73 (D): HA 4.319 4.319 4.479 -0.160 RESID 73 (D): CB 37.919 37.919 40.940 -3.021 RESID 73 (D): H 7.696 7.696 7.829 -0.133 RESID 74 (A): N 118.013 118.013 119.398 -1.385 RESID 74 (A): HA 4.112 4.112 4.677 -0.565 RESID 74 (A): CA 51.058 51.058 52.756 -1.698 RESID 74 (A): CB 17.366 17.366 20.717 -3.351 RESID 74 (A): H 7.298 7.298 7.516 -0.218 RESID 75 (M): N 112.292 112.292 114.477 -2.185 RESID 75 (M): HA 4.729 4.729 4.576 0.153 RESID 75 (M): CA 50.438 50.438 54.710 -4.272 RESID 75 (M): H 8.041 8.041 7.480 0.561 RESID 76 (D): N 119.960 119.960 121.815 -1.855 RESID 76 (D): HA 4.390 4.390 4.555 -0.165 RESID 76 (D): CA 54.835 54.835 54.644 0.191 RESID 76 (D): CB 38.427 38.427 39.275 -0.848 RESID 76 (D): H 7.800 7.800 7.955 -0.155 RESID 77 (G): N 117.720 117.720 109.112 8.608 RESID 77 (G): CA 42.772 42.772 44.731 -1.959 RESID 77 (G): H 8.604 8.604 8.127 0.477 RESID 78 (A): N 123.735 123.735 123.651 0.084 RESID 78 (A): HA 4.303 4.303 4.502 -0.199 RESID 78 (A): CA 49.091 49.091 51.925 -2.834 RESID 78 (A): CB 17.192 17.192 20.448 -3.256 RESID 78 (A): H 7.912 7.912 7.491 0.421 RESID 79 (V): N 118.725 118.725 116.943 1.782 RESID 79 (V): HA 4.627 4.627 4.793 -0.166 RESID 79 (V): CB 29.698 29.698 34.364 -4.665 RESID 79 (V): H 8.068 8.068 8.104 -0.036 RESID 80 (L): N 129.443 129.443 128.172 1.271 RESID 80 (L): HA 4.550 4.550 4.292 0.258 RESID 80 (L): CB 42.418 42.418 42.807 -0.389 RESID 80 (L): H 8.889 8.889 8.890 -0.001 RESID 81 (D): N 129.558 129.558 116.485 13.073 RESID 81 (D): HA 4.227 4.227 4.707 -0.480 RESID 81 (D): CA 52.030 52.030 54.009 -1.979 RESID 81 (D): CB 37.032 37.032 41.910 -4.878 RESID 81 (D): H 9.425 9.425 8.089 1.336 RESID 82 (G): N 100.653 100.653 107.330 -6.677 RESID 82 (G): CA 42.597 42.597 44.903 -2.306 RESID 82 (G): H 8.005 8.005 8.269 -0.264 RESID 83 (R): N 120.115 120.115 119.621 0.494 RESID 83 (R): HA 4.543 4.543 4.784 -0.241 RESID 83 (R): CA 51.375 51.375 54.705 -3.330 RESID 83 (R): CB 30.333 30.333 32.000 -1.667 RESID 83 (R): H 7.494 7.494 7.859 -0.365 RESID 84 (E): N 121.248 121.248 118.820 2.428 RESID 84 (E): HA 4.301 4.301 5.353 -1.052 RESID 84 (E): CA 53.137 53.137 55.293 -2.156 RESID 84 (E): CB 26.935 26.935 32.227 -5.292 RESID 84 (E): H 8.349 8.349 8.365 -0.016 RESID 85 (L): N 128.085 128.085 118.513 9.572 RESID 85 (L): HA 4.557 4.557 4.762 -0.205 RESID 85 (L): CB 40.575 40.575 45.690 -5.115 RESID 85 (L): H 9.361 9.361 7.937 1.424 RESID 86 (R): N 121.116 121.116 118.852 2.264 RESID 86 (R): HA 5.165 5.165 5.108 0.057 RESID 86 (R): CA 51.312 51.312 53.638 -2.326 RESID 86 (R): CB 29.376 29.376 33.738 -4.362 RESID 86 (R): H 7.484 7.484 8.813 -1.329 RESID 87 (V): N 126.175 126.175 123.427 2.748 RESID 87 (V): HA 5.013 5.013 5.003 0.010 RESID 87 (V): CA 58.310 58.310 61.405 -3.095 RESID 87 (V): CB 31.333 31.333 34.870 -3.537 RESID 87 (V): H 9.376 9.376 9.071 0.305 RESID 88 (Q): N 122.141 122.141 123.000 -0.859 RESID 88 (Q): HA 4.979 4.979 4.697 0.282 RESID 88 (Q): CA 50.631 50.631 53.117 -2.486 RESID 88 (Q): CB 30.515 30.515 31.777 -1.262 RESID 88 (Q): H 8.496 8.496 8.834 -0.338 RESID 89 (M): N 121.805 121.805 119.999 1.806 RESID 89 (M): HA 4.597 4.597 4.477 0.120 RESID 89 (M): CB 28.654 28.654 31.903 -3.249 RESID 89 (M): H 8.738 8.738 8.728 0.010 RESID 90 (A): N 127.625 127.625 128.303 -0.678 RESID 90 (A): HA 4.595 4.595 4.383 0.212 RESID 90 (A): CB 16.432 16.432 20.141 -3.709 RESID 90 (A): H 8.643 8.643 8.465 0.178 RESID 91 (R): HA 4.200 4.200 4.524 -0.324 RESID 91 (R): CA 54.040 54.040 55.517 -1.477 RESID 91 (R): CB 28.411 28.411 30.683 -2.272 RESID 91 (R): H 10.211 10.211 8.662 1.549 RESID 92 (Y): N 120.061 120.061 117.090 2.971 RESID 92 (Y): CB 36.766 36.766 37.658 -0.892 RESID 92 (Y): H 8.170 8.170 8.308 -0.138 RESID 93 (G): N 109.723 109.723 108.951 0.772 RESID 93 (G): CA 41.898 41.898 45.242 -3.344 RESID 93 (G): H 8.318 8.318 8.547 -0.229 RESID 94 (R): N 120.983 120.983 120.945 0.038 RESID 94 (R): HA 4.207 4.207 4.671 -0.464 RESID 94 (R): CB 28.149 28.149 32.092 -3.943 RESID 94 (R): H 8.049 8.049 7.740 0.309 RESID 97 (D): N 119.731 119.731 118.350 1.381 RESID 97 (D): HA 4.504 4.504 5.070 -0.566 RESID 97 (D): CB 38.288 38.288 41.093 -2.805 RESID 97 (D): H 8.189 8.189 8.543 -0.354 RESID 98 (S): N 115.957 115.957 113.475 2.482 RESID 98 (S): HA 4.292 4.292 4.482 -0.190 RESID 98 (S): CA 55.578 55.578 57.080 -1.502 RESID 98 (S): H 8.071 8.071 7.113 0.958 RESID 99 (H): CB 26.829 26.829 28.793 -1.964 RESID 100 (H): CB 26.620 26.620 30.226 -3.606 RESID 100 (H): H 8.293 8.293 8.340 -0.047 N HA C CA CB H RESID 3 (Y): 2.598 -0.148 ----- ----- -4.124 0.636 RESID 4 (G): 1.248 ----- ----- -2.399 ----- 0.117 RESID 5 (R): -0.675 0.281 ----- ----- ----- -0.359 RESID 8 (P): ----- -0.242 ----- -2.075 -3.871 ----- RESID 9 (D): 2.695 0.274 ----- ----- -2.772 -0.244 RESID 10 (V): -0.547 0.186 ----- -5.484 -2.798 -0.824 RESID 11 (E): 2.736 -0.152 ----- -2.286 -2.813 -0.261 RESID 12 (G): 1.415 ----- ----- -3.074 ----- 0.112 RESID 13 (M): -0.224 ----- ----- ----- -5.755 -0.060 RESID 14 (T): 3.064 0.205 ----- ----- -2.059 0.695 RESID 15 (S): 5.275 0.538 ----- -1.562 -1.508 0.220 RESID 16 (L): -2.314 0.751 ----- ----- -2.515 1.697 RESID 17 (K): 0.194 -1.037 ----- ----- -4.534 0.264 RESID 18 (V): 8.906 -0.266 ----- ----- -4.771 1.276 RESID 19 (D): 0.944 0.252 ----- -2.779 -2.781 0.109 RESID 20 (N): -2.695 0.028 ----- ----- -3.511 -0.190 RESID 21 (L): 0.016 -0.013 ----- ----- -0.689 -0.343 RESID 22 (T): 1.404 -0.211 ----- -2.682 -2.597 0.479 RESID 23 (Y): 4.684 -0.220 ----- -2.983 -3.545 -0.345 RESID 24 (R): -1.088 -0.258 ----- -1.896 -4.675 -0.028 RESID 25 (T): 1.130 -0.140 ----- -2.621 -3.967 -0.133 RESID 26 (S): 7.829 -0.139 ----- -2.834 -3.549 0.314 RESID 27 (P): ----- -0.380 ----- -2.294 ----- ----- RESID 28 (D): -0.207 -0.182 ----- -3.052 -1.696 -0.730 RESID 29 (T): 1.723 -0.242 ----- -2.775 -3.183 0.375 RESID 30 (L): -2.541 -0.291 ----- -2.558 -1.822 -0.375 RESID 31 (R): 0.020 -0.500 ----- -0.812 ----- 0.742 RESID 32 (R): -2.980 -0.214 ----- -2.604 -2.845 0.240 RESID 33 (V): -4.330 0.162 ----- -4.433 -2.728 -0.814 RESID 34 (F): 1.492 -0.443 ----- ----- -4.163 0.338 RESID 35 (E): -3.009 0.781 ----- -4.825 -3.529 0.534 RESID 36 (K): -0.157 -0.275 ----- -3.433 -2.845 -1.170 RESID 37 (Y): -3.835 -0.126 ----- -3.192 -2.692 -0.240 RESID 38 (G): 0.782 ----- ----- -3.293 ----- -0.244 RESID 39 (R): -6.005 0.207 ----- -2.197 ----- -0.623 RESID 40 (V): 3.509 0.234 ----- -2.107 -0.495 0.812 RESID 41 (G): 3.497 ----- ----- -3.442 ----- 0.802 RESID 42 (D): -1.714 -0.209 ----- ----- -3.092 -0.138 RESID 43 (V): 0.955 0.411 ----- ----- -0.435 -1.132 RESID 44 (Y): 4.856 0.850 ----- -7.118 ----- 1.513 RESID 45 (I): 6.840 0.307 ----- ----- -3.349 0.798 RESID 46 (P): ----- -0.352 ----- -2.896 ----- ----- RESID 47 (R): -0.346 0.631 ----- ----- -0.681 1.125 RESID 48 (D): 3.501 -0.017 ----- -4.000 -0.039 0.158 RESID 49 (R): 1.827 -0.152 ----- -2.434 -2.016 0.116 RESID 50 (Y): 2.770 -0.212 ----- ----- -4.070 0.559 RESID 51 (T): 1.641 -0.243 ----- -2.613 -3.586 1.581 RESID 52 (K): -6.727 -0.002 ----- -3.022 ----- -0.445 RESID 53 (E): 2.621 -0.083 ----- -2.635 ----- -0.384 RESID 54 (S): 0.681 -0.405 ----- ----- -2.387 0.687 RESID 55 (R): -0.977 0.152 ----- -2.292 -1.731 -0.190 RESID 56 (G): 0.478 ----- ----- -2.492 ----- -0.069 RESID 57 (F): -1.501 0.385 ----- -3.968 -1.624 -0.172 RESID 58 (A): -1.479 0.285 ----- -3.771 0.583 -0.469 RESID 59 (F): -3.786 0.786 ----- -2.563 ----- 0.478 RESID 60 (V): -0.432 0.180 ----- -4.479 -1.497 0.915 RESID 61 (R): 0.739 0.181 ----- -3.923 -5.549 0.304 RESID 62 (F): 4.667 -0.731 ----- -1.323 -3.831 1.028 RESID 63 (H): 3.028 -0.751 ----- 1.010 -4.872 -1.107 RESID 64 (D): 0.959 0.043 ----- -2.837 -2.433 1.208 RESID 65 (K): 1.616 -0.153 ----- -1.931 -2.181 0.060 RESID 66 (R): 0.294 -0.119 ----- ----- -3.546 -0.266 RESID 67 (D): -1.472 -0.470 ----- -2.782 ----- -0.743 RESID 68 (A): -3.017 -0.914 ----- -3.282 -3.189 -1.039 RESID 69 (E): -1.200 -0.365 ----- -2.187 -2.909 -0.212 RESID 70 (D): 0.563 -0.238 ----- -2.608 -3.111 0.341 RESID 71 (A): 0.590 -0.939 ----- -3.283 -1.118 0.580 RESID 72 (M): 4.901 -0.701 ----- -1.230 -2.787 0.690 RESID 73 (D): -4.028 -0.160 ----- ----- -3.021 -0.133 RESID 74 (A): -1.385 -0.565 ----- -1.698 -3.351 -0.218 RESID 75 (M): -2.185 0.153 ----- -4.272 ----- 0.561 RESID 76 (D): -1.855 -0.165 ----- 0.191 -0.848 -0.155 RESID 77 (G): 8.608 ----- ----- -1.959 ----- 0.477 RESID 78 (A): 0.084 -0.199 ----- -2.834 -3.256 0.421 RESID 79 (V): 1.782 -0.166 ----- ----- -4.665 -0.036 RESID 80 (L): 1.271 0.258 ----- ----- -0.389 -0.001 RESID 81 (D): 13.073 -0.480 ----- -1.979 -4.878 1.336 RESID 82 (G): -6.677 ----- ----- -2.306 ----- -0.264 RESID 83 (R): 0.494 -0.241 ----- -3.330 -1.667 -0.365 RESID 84 (E): 2.428 -1.052 ----- -2.156 -5.292 -0.016 RESID 85 (L): 9.572 -0.205 ----- ----- -5.115 1.424 RESID 86 (R): 2.264 0.057 ----- -2.326 -4.362 -1.329 RESID 87 (V): 2.748 0.010 ----- -3.095 -3.537 0.305 RESID 88 (Q): -0.859 0.282 ----- -2.486 -1.262 -0.338 RESID 89 (M): 1.806 0.120 ----- ----- -3.249 0.010 RESID 90 (A): -0.678 0.212 ----- ----- -3.709 0.178 RESID 91 (R): ----- -0.324 ----- -1.477 -2.272 1.549 RESID 92 (Y): 2.971 ----- ----- ----- -0.892 -0.138 RESID 93 (G): 0.772 ----- ----- -3.344 ----- -0.229 RESID 94 (R): 0.038 -0.464 ----- ----- -3.943 0.309 RESID 97 (D): 1.381 -0.566 ----- ----- -2.805 -0.354 RESID 98 (S): 2.482 -0.190 ----- -1.502 ----- 0.958 RESID 99 (H): ----- ----- ----- ----- -1.964 ----- RESID 100 (H): ----- ----- ----- ----- -3.606 -0.047 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 89 Average Difference: -0.923 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 99 Average Difference: 0.095 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.958 ppm Count: 66 Average Difference: 2.717 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 3.179 ppm Count: 75 Average Difference: 2.872 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 91 Average Difference: -0.133 +/- 0.656 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 114.819 1.605 RESID 2 (S): HA 4.388 4.388 4.540 -0.152 RESID 2 (S): CA 55.432 55.432 58.156 -2.724 RESID 2 (S): CB 60.935 60.935 64.024 -3.089 RESID 2 (S): H 8.112 8.112 8.594 -0.482 RESID 3 (Y): N 121.580 121.580 119.941 1.639 RESID 3 (Y): HA 4.637 4.637 4.785 -0.148 RESID 3 (Y): CB 35.822 35.822 40.122 -4.300 RESID 3 (Y): H 8.182 8.182 7.614 0.568 RESID 4 (G): N 109.681 109.681 107.797 1.884 RESID 4 (G): CA 42.434 42.434 45.086 -2.652 RESID 4 (G): H 8.361 8.361 8.437 -0.076 RESID 5 (R): N 120.061 120.061 120.794 -0.733 RESID 5 (R): HA 4.579 4.579 4.344 0.235 RESID 5 (R): H 7.950 7.950 8.314 -0.364 RESID 8 (P): HA 4.276 4.276 4.525 -0.249 RESID 8 (P): CA 60.335 60.335 64.020 -3.685 RESID 8 (P): CB 28.836 28.836 31.657 -2.821 RESID 9 (D): N 117.712 117.712 117.999 -0.287 RESID 9 (D): HA 4.547 4.547 4.836 -0.289 RESID 9 (D): CB 36.986 36.986 41.250 -4.264 RESID 9 (D): H 8.479 8.479 8.059 0.420 RESID 10 (V): N 118.590 118.590 118.751 -0.161 RESID 10 (V): HA 4.024 4.024 3.920 0.104 RESID 10 (V): CA 60.015 60.015 64.482 -4.467 RESID 10 (V): CB 28.938 28.938 31.493 -2.555 RESID 10 (V): H 7.627 7.627 7.253 0.374 RESID 11 (E): N 122.294 122.294 120.200 2.094 RESID 11 (E): HA 4.043 4.043 4.263 -0.220 RESID 11 (E): CA 55.341 55.341 57.326 -1.985 RESID 11 (E): CB 26.350 26.350 29.133 -2.783 RESID 11 (E): H 8.507 8.507 8.489 0.018 RESID 12 (G): N 107.496 107.496 107.007 0.489 RESID 12 (G): CA 42.239 42.239 45.432 -3.193 RESID 12 (G): H 8.063 8.063 7.904 0.159 RESID 13 (M): N 118.513 118.513 120.529 -2.016 RESID 13 (M): CB 30.961 30.961 35.561 -4.600 RESID 13 (M): H 7.462 7.462 7.607 -0.145 RESID 14 (T): N 119.367 119.367 118.728 0.639 RESID 14 (T): HA 4.524 4.524 4.250 0.274 RESID 14 (T): CB 67.348 67.348 69.218 -1.870 RESID 14 (T): H 9.031 9.031 8.779 0.252 RESID 15 (S): N 123.278 123.278 118.348 4.930 RESID 15 (S): HA 5.230 5.230 4.603 0.627 RESID 15 (S): CA 56.244 56.244 58.013 -1.769 RESID 15 (S): CB 61.823 61.823 63.800 -1.977 RESID 15 (S): H 9.223 9.223 8.823 0.400 RESID 16 (L): N 123.351 123.351 126.005 -2.654 RESID 16 (L): HA 5.027 5.027 4.394 0.633 RESID 16 (L): CB 40.969 40.969 41.352 -0.383 RESID 16 (L): H 9.396 9.396 7.798 1.598 RESID 17 (K): N 124.202 124.202 128.241 -4.039 RESID 17 (K): HA 4.610 4.610 5.466 -0.856 RESID 17 (K): CB 32.081 32.081 34.285 -2.204 RESID 17 (K): H 9.263 9.263 8.757 0.506 RESID 18 (V): N 130.111 130.111 121.948 8.163 RESID 18 (V): HA 4.755 4.755 4.837 -0.082 RESID 18 (V): CB 30.590 30.590 35.096 -4.505 RESID 18 (V): H 9.247 9.247 7.848 1.399 RESID 19 (D): N 125.168 125.168 124.442 0.726 RESID 19 (D): HA 5.220 5.220 4.889 0.331 RESID 19 (D): CA 50.511 50.511 52.291 -1.780 RESID 19 (D): CB 42.315 42.315 44.196 -1.881 RESID 19 (D): H 9.269 9.269 9.023 0.246 RESID 20 (N): N 112.069 112.069 114.300 -2.231 RESID 20 (N): HA 4.533 4.533 4.337 0.196 RESID 20 (N): CB 34.471 34.471 38.215 -3.744 RESID 20 (N): H 8.434 8.434 8.774 -0.340 RESID 21 (L): N 115.213 115.213 114.263 0.950 RESID 21 (L): HA 4.361 4.361 4.421 -0.060 RESID 21 (L): CB 40.669 40.669 41.829 -1.160 RESID 21 (L): H 7.446 7.446 7.799 -0.353 RESID 22 (T): N 111.646 111.646 109.329 2.317 RESID 22 (T): HA 4.358 4.358 4.363 -0.005 RESID 22 (T): CA 57.847 57.847 61.501 -3.654 RESID 22 (T): CB 67.874 67.874 70.455 -2.581 RESID 22 (T): H 8.341 8.341 7.818 0.523 RESID 23 (Y): N 121.961 121.961 116.465 5.496 RESID 23 (Y): HA 4.332 4.332 4.546 -0.214 RESID 23 (Y): CA 56.013 56.013 58.077 -2.064 RESID 23 (Y): CB 34.030 34.030 37.487 -3.457 RESID 23 (Y): H 8.574 8.574 8.776 -0.202 RESID 24 (R): N 115.017 115.017 116.155 -1.138 RESID 24 (R): HA 4.243 4.243 4.489 -0.246 RESID 24 (R): CA 52.918 52.918 54.736 -1.817 RESID 24 (R): CB 27.167 27.167 31.712 -4.545 RESID 24 (R): H 7.306 7.306 7.392 -0.086 RESID 25 (T): N 119.202 119.202 117.901 1.301 RESID 25 (T): HA 4.028 4.028 4.171 -0.143 RESID 25 (T): CA 62.017 62.017 64.640 -2.623 RESID 25 (T): CB 65.531 65.531 69.415 -3.884 RESID 25 (T): H 7.336 7.336 7.571 -0.235 RESID 26 (S): N 124.278 124.278 115.729 8.549 RESID 26 (S): HA 4.844 4.844 4.921 -0.077 RESID 26 (S): CA 52.638 52.638 55.505 -2.868 RESID 26 (S): CB 61.560 61.560 65.236 -3.676 RESID 26 (S): H 8.341 8.341 8.220 0.121 RESID 27 (P): HA 4.013 4.013 4.369 -0.356 RESID 27 (P): CA 62.775 62.775 65.174 -2.399 RESID 28 (D): N 115.653 115.653 117.279 -1.626 RESID 28 (D): HA 4.374 4.374 4.596 -0.222 RESID 28 (D): CA 54.447 54.447 57.341 -2.894 RESID 28 (D): CB 38.036 38.036 40.948 -2.912 RESID 28 (D): H 8.012 8.012 8.681 -0.669 RESID 29 (T): N 118.138 118.138 115.666 2.472 RESID 29 (T): HA 3.902 3.902 4.180 -0.278 RESID 29 (T): CA 62.742 62.742 65.763 -3.021 RESID 29 (T): CB 65.388 65.388 68.691 -3.303 RESID 29 (T): H 7.772 7.772 7.387 0.385 RESID 30 (L): N 118.852 118.852 122.210 -3.358 RESID 30 (L): HA 4.048 4.048 4.325 -0.277 RESID 30 (L): CA 54.961 54.961 58.056 -3.095 RESID 30 (L): CB 39.534 39.534 41.432 -1.898 RESID 30 (L): H 7.434 7.434 7.753 -0.319 RESID 31 (R): N 119.106 119.106 119.260 -0.154 RESID 31 (R): HA 3.628 3.628 4.024 -0.396 RESID 31 (R): CA 57.985 57.985 58.895 -0.910 RESID 31 (R): H 8.563 8.563 8.117 0.446 RESID 32 (R): N 115.807 115.807 118.523 -2.716 RESID 32 (R): HA 4.056 4.056 4.173 -0.117 RESID 32 (R): CA 56.295 56.295 59.156 -2.861 RESID 32 (R): CB 27.358 27.358 30.323 -2.965 RESID 32 (R): H 7.780 7.780 7.634 0.146 RESID 33 (V): N 115.238 115.238 118.396 -3.158 RESID 33 (V): HA 3.909 3.909 3.841 0.068 RESID 33 (V): CA 62.241 62.241 65.529 -3.288 RESID 33 (V): CB 29.263 29.263 32.111 -2.848 RESID 33 (V): H 7.778 7.778 8.122 -0.344 RESID 34 (F): N 116.326 116.326 117.497 -1.171 RESID 34 (F): HA 4.502 4.502 4.874 -0.372 RESID 34 (F): CB 36.139 36.139 39.446 -3.307 RESID 34 (F): H 8.256 8.256 8.326 -0.070 RESID 35 (E): N 119.225 119.225 119.625 -0.400 RESID 35 (E): HA 5.062 5.062 4.155 0.907 RESID 35 (E): CA 54.671 54.671 58.715 -4.044 RESID 35 (E): CB 25.902 25.902 29.531 -3.629 RESID 35 (E): H 8.619 8.619 7.824 0.795 RESID 36 (K): N 118.414 118.414 115.747 2.667 RESID 36 (K): HA 3.886 3.886 4.190 -0.304 RESID 36 (K): CA 55.130 55.130 57.802 -2.672 RESID 36 (K): CB 28.962 28.962 32.220 -3.258 RESID 36 (K): H 6.870 6.870 7.802 -0.932 RESID 37 (Y): N 115.035 115.035 119.606 -4.571 RESID 37 (Y): HA 4.310 4.310 4.428 -0.118 RESID 37 (Y): CA 55.763 55.763 59.355 -3.592 RESID 37 (Y): CB 36.453 36.453 39.331 -2.878 RESID 37 (Y): H 7.619 7.619 7.871 -0.252 RESID 38 (G): N 104.721 104.721 104.080 0.641 RESID 38 (G): CA 41.382 41.382 44.939 -3.557 RESID 38 (G): H 7.363 7.363 7.674 -0.311 RESID 39 (R): N 115.782 115.782 121.946 -6.164 RESID 39 (R): HA 4.378 4.378 4.272 0.106 RESID 39 (R): CA 54.444 54.444 56.461 -2.017 RESID 39 (R): H 7.996 7.996 8.628 -0.632 RESID 40 (V): N 130.211 130.211 127.457 2.754 RESID 40 (V): HA 3.646 3.646 3.399 0.247 RESID 40 (V): CA 59.296 59.296 60.756 -1.460 RESID 40 (V): CB 30.160 30.160 30.706 -0.546 RESID 40 (V): H 8.862 8.862 8.040 0.822 RESID 41 (G): N 115.326 115.326 110.209 5.117 RESID 41 (G): CA 42.700 42.700 46.085 -3.385 RESID 41 (G): H 9.073 9.073 8.237 0.836 RESID 42 (D): N 115.706 115.706 118.276 -2.570 RESID 42 (D): HA 4.693 4.693 4.831 -0.138 RESID 42 (D): CB 41.207 41.207 43.885 -2.678 RESID 42 (D): H 7.353 7.353 7.544 -0.191 RESID 43 (V): N 122.699 122.699 121.646 1.053 RESID 43 (V): HA 4.691 4.691 4.509 0.182 RESID 43 (V): CB 31.847 31.847 34.207 -2.360 RESID 43 (V): H 7.451 7.451 8.661 -1.210 RESID 44 (Y): N 126.254 126.254 127.080 -0.826 RESID 44 (Y): HA 5.095 5.095 4.707 0.388 RESID 44 (Y): CA 52.512 52.512 56.792 -4.280 RESID 44 (Y): H 9.156 9.156 7.549 1.607 RESID 45 (I): N 129.723 129.723 122.262 7.461 RESID 45 (I): HA 4.280 4.280 4.062 0.218 RESID 45 (I): CB 35.778 35.778 39.562 -3.784 RESID 45 (I): H 8.201 8.201 7.269 0.932 RESID 46 (P): HA 3.705 3.705 4.095 -0.390 RESID 46 (P): CA 59.668 59.668 63.661 -3.994 RESID 47 (R): N 119.862 119.862 115.773 4.089 RESID 47 (R): HA 4.642 4.642 4.177 0.465 RESID 47 (R): CB 29.579 29.579 28.103 1.476 RESID 47 (R): H 8.340 8.340 8.020 0.320 RESID 48 (D): N 123.986 123.986 120.826 3.160 RESID 48 (D): HA 4.380 4.380 4.798 -0.418 RESID 48 (D): CA 52.101 52.101 53.088 -0.987 RESID 48 (D): CB 40.610 40.610 43.300 -2.690 RESID 48 (D): H 8.681 8.681 8.114 0.568 RESID 49 (R): N 126.275 126.275 123.929 2.346 RESID 49 (R): HA 3.812 3.812 4.006 -0.194 RESID 49 (R): CA 55.307 55.307 58.222 -2.915 RESID 49 (R): CB 27.169 27.169 29.668 -2.499 RESID 49 (R): H 8.738 8.738 8.664 0.074 RESID 50 (Y): N 117.791 117.791 113.237 4.554 RESID 50 (Y): HA 4.596 4.596 4.777 -0.181 RESID 50 (Y): CB 35.574 35.574 38.999 -3.425 RESID 50 (Y): H 8.523 8.523 7.955 0.568 RESID 51 (T): N 110.505 110.505 109.893 0.612 RESID 51 (T): HA 4.235 4.235 4.559 -0.324 RESID 51 (T): CA 59.228 59.228 61.743 -2.515 RESID 51 (T): CB 67.318 67.318 70.742 -3.424 RESID 51 (T): H 9.066 9.066 7.650 1.416 RESID 52 (K): N 113.729 113.729 118.007 -4.278 RESID 52 (K): HA 3.931 3.931 3.924 0.007 RESID 52 (K): CA 54.646 54.646 57.631 -2.985 RESID 52 (K): H 7.860 7.860 8.052 -0.192 RESID 53 (E): N 119.127 119.127 116.690 2.437 RESID 53 (E): HA 4.340 4.340 4.225 0.115 RESID 53 (E): CA 53.567 53.567 56.984 -3.417 RESID 53 (E): H 7.721 7.721 7.802 -0.081 RESID 54 (S): N 116.299 116.299 113.915 2.384 RESID 54 (S): HA 4.333 4.333 4.760 -0.427 RESID 54 (S): CB 61.019 61.019 64.056 -3.037 RESID 54 (S): H 8.654 8.654 7.959 0.695 RESID 55 (R): N 121.221 121.221 121.885 -0.664 RESID 55 (R): HA 4.133 4.133 4.147 -0.014 RESID 55 (R): CA 55.375 55.375 57.223 -1.848 RESID 55 (R): CB 28.161 28.161 29.716 -1.555 RESID 55 (R): H 8.012 8.012 7.551 0.461 RESID 56 (G): N 106.752 106.752 107.525 -0.773 RESID 56 (G): CA 42.905 42.905 45.120 -2.215 RESID 56 (G): H 8.405 8.405 8.529 -0.124 RESID 57 (F): N 112.983 112.983 114.790 -1.807 RESID 57 (F): HA 5.596 5.596 4.761 0.835 RESID 57 (F): CA 51.481 51.481 55.547 -4.066 RESID 57 (F): CB 39.229 39.229 39.981 -0.752 RESID 57 (F): H 6.914 6.914 7.175 -0.261 RESID 58 (A): N 118.236 118.236 119.831 -1.595 RESID 58 (A): HA 4.767 4.767 4.214 0.553 RESID 58 (A): CA 46.720 46.720 51.045 -4.325 RESID 58 (A): CB 23.251 23.251 21.792 1.459 RESID 58 (A): H 8.821 8.821 8.131 0.690 RESID 59 (F): N 115.842 115.842 119.322 -3.480 RESID 59 (F): HA 5.701 5.701 4.938 0.763 RESID 59 (F): CA 53.534 53.534 55.946 -2.412 RESID 59 (F): H 8.991 8.991 8.514 0.477 RESID 60 (V): N 122.916 122.916 124.219 -1.303 RESID 60 (V): HA 4.254 4.254 3.870 0.384 RESID 60 (V): CA 58.598 58.598 63.678 -5.080 RESID 60 (V): CB 30.714 30.714 32.240 -1.526 RESID 60 (V): H 8.625 8.625 7.689 0.936 RESID 61 (R): N 124.385 124.385 122.982 1.403 RESID 61 (R): HA 5.411 5.411 5.524 -0.113 RESID 61 (R): CA 50.673 50.673 54.467 -3.794 RESID 61 (R): CB 29.124 29.124 34.488 -5.364 RESID 61 (R): H 8.780 8.780 8.821 -0.041 RESID 62 (F): N 122.679 122.679 120.523 2.156 RESID 62 (F): HA 4.851 4.851 5.584 -0.733 RESID 62 (F): CA 54.520 54.520 55.585 -1.065 RESID 62 (F): CB 39.441 39.441 42.761 -3.320 RESID 62 (F): H 9.251 9.251 8.289 0.962 RESID 63 (H): N 119.799 119.799 116.965 2.834 RESID 63 (H): HA 4.359 4.359 5.170 -0.811 RESID 63 (H): CA 56.936 56.936 55.955 0.981 RESID 63 (H): CB 27.011 27.011 31.646 -4.635 RESID 63 (H): H 8.022 8.022 8.907 -0.885 RESID 64 (D): N 119.751 119.751 118.530 1.221 RESID 64 (D): HA 5.055 5.055 5.000 0.055 RESID 64 (D): CA 50.044 50.044 53.012 -2.968 RESID 64 (D): CB 40.993 40.993 43.358 -2.365 RESID 64 (D): H 9.140 9.140 7.920 1.220 RESID 65 (K): N 127.656 127.656 124.997 2.659 RESID 65 (K): HA 3.840 3.840 4.092 -0.252 RESID 65 (K): CA 56.957 56.957 58.807 -1.850 RESID 65 (K): CB 30.072 30.072 32.338 -2.266 RESID 65 (K): H 8.779 8.779 8.893 -0.114 RESID 66 (R): N 118.552 118.552 118.358 0.194 RESID 66 (R): HA 4.068 4.068 4.166 -0.098 RESID 66 (R): CB 26.514 26.514 30.043 -3.529 RESID 66 (R): H 8.598 8.598 8.900 -0.302 RESID 67 (D): N 119.596 119.596 120.990 -1.394 RESID 67 (D): HA 4.203 4.203 4.581 -0.378 RESID 67 (D): CA 53.955 53.955 56.608 -2.653 RESID 67 (D): H 7.079 7.079 7.878 -0.799 RESID 68 (A): N 119.561 119.561 123.255 -3.694 RESID 68 (A): HA 2.896 2.896 3.685 -0.789 RESID 68 (A): CA 51.522 51.522 55.075 -3.553 RESID 68 (A): CB 15.355 15.355 18.358 -3.003 RESID 68 (A): H 6.810 6.810 7.841 -1.031 RESID 69 (E): N 117.453 117.453 118.170 -0.717 RESID 69 (E): HA 3.648 3.648 4.002 -0.354 RESID 69 (E): CA 56.927 56.927 59.135 -2.208 RESID 69 (E): CB 26.724 26.724 29.612 -2.888 RESID 69 (E): H 8.008 8.008 8.063 -0.055 RESID 70 (D): N 120.370 120.370 119.931 0.439 RESID 70 (D): HA 4.268 4.268 4.497 -0.229 RESID 70 (D): CA 54.239 54.239 56.878 -2.639 RESID 70 (D): CB 37.290 37.290 40.446 -3.156 RESID 70 (D): H 8.008 8.008 7.633 0.375 RESID 71 (A): N 122.195 122.195 121.710 0.485 RESID 71 (A): HA 2.827 2.827 3.800 -0.973 RESID 71 (A): CA 51.472 51.472 54.829 -3.357 RESID 71 (A): CB 16.928 16.928 18.145 -1.218 RESID 71 (A): H 8.123 8.123 7.822 0.301 RESID 72 (M): N 118.587 118.587 113.517 5.070 RESID 72 (M): HA 3.644 3.644 4.353 -0.709 RESID 72 (M): CA 57.019 57.019 58.224 -1.205 RESID 72 (M): CB 30.002 30.002 32.760 -2.758 RESID 72 (M): H 8.303 8.303 7.646 0.657 RESID 73 (D): N 116.865 116.865 121.227 -4.362 RESID 73 (D): HA 4.319 4.319 4.486 -0.167 RESID 73 (D): CB 37.919 37.919 40.950 -3.031 RESID 73 (D): H 7.696 7.696 7.849 -0.153 RESID 74 (A): N 118.013 118.013 117.769 0.244 RESID 74 (A): HA 4.112 4.112 4.491 -0.379 RESID 74 (A): CA 51.058 51.058 52.828 -1.770 RESID 74 (A): CB 17.366 17.366 20.564 -3.198 RESID 74 (A): H 7.298 7.298 7.513 -0.215 RESID 75 (M): N 112.292 112.292 115.321 -3.029 RESID 75 (M): HA 4.729 4.729 4.611 0.118 RESID 75 (M): CA 50.438 50.438 55.135 -4.697 RESID 75 (M): H 8.041 8.041 7.524 0.517 RESID 76 (D): N 119.960 119.960 121.271 -1.311 RESID 76 (D): HA 4.390 4.390 4.423 -0.033 RESID 76 (D): CA 54.835 54.835 56.236 -1.401 RESID 76 (D): CB 38.427 38.427 40.876 -2.449 RESID 76 (D): H 7.800 7.800 7.762 0.038 RESID 77 (G): N 117.720 117.720 114.535 3.185 RESID 77 (G): CA 42.772 42.772 45.381 -2.609 RESID 77 (G): H 8.604 8.604 8.355 0.249 RESID 78 (A): N 123.735 123.735 122.326 1.409 RESID 78 (A): HA 4.303 4.303 4.444 -0.141 RESID 78 (A): CA 49.091 49.091 52.180 -3.089 RESID 78 (A): CB 17.192 17.192 20.448 -3.256 RESID 78 (A): H 7.912 7.912 7.565 0.347 RESID 79 (V): N 118.725 118.725 115.496 3.229 RESID 79 (V): HA 4.627 4.627 4.156 0.471 RESID 79 (V): CB 29.698 29.698 34.956 -5.258 RESID 79 (V): H 8.068 8.068 8.026 0.042 RESID 80 (L): N 129.443 129.443 120.209 9.234 RESID 80 (L): HA 4.550 4.550 4.970 -0.420 RESID 80 (L): CB 42.418 42.418 44.600 -2.182 RESID 80 (L): H 8.889 8.889 8.573 0.316 RESID 81 (D): N 129.558 129.558 118.796 10.762 RESID 81 (D): HA 4.227 4.227 4.819 -0.592 RESID 81 (D): CA 52.030 52.030 55.046 -3.016 RESID 81 (D): CB 37.032 37.032 42.306 -5.274 RESID 81 (D): H 9.425 9.425 8.421 1.004 RESID 82 (G): N 100.653 100.653 107.830 -7.177 RESID 82 (G): CA 42.597 42.597 45.608 -3.011 RESID 82 (G): H 8.005 8.005 8.456 -0.451 RESID 83 (R): N 120.115 120.115 118.914 1.201 RESID 83 (R): HA 4.543 4.543 4.832 -0.289 RESID 83 (R): CA 51.375 51.375 54.917 -3.542 RESID 83 (R): CB 30.333 30.333 31.995 -1.662 RESID 83 (R): H 7.494 7.494 7.906 -0.412 RESID 84 (E): N 121.248 121.248 118.468 2.780 RESID 84 (E): HA 4.301 4.301 5.266 -0.965 RESID 84 (E): CA 53.137 53.137 55.078 -1.941 RESID 84 (E): CB 26.935 26.935 33.892 -6.957 RESID 84 (E): H 8.349 8.349 8.381 -0.032 RESID 85 (L): N 128.085 128.085 117.998 10.087 RESID 85 (L): HA 4.557 4.557 4.825 -0.268 RESID 85 (L): CB 40.575 40.575 46.075 -5.500 RESID 85 (L): H 9.361 9.361 8.036 1.325 RESID 86 (R): N 121.116 121.116 119.806 1.310 RESID 86 (R): HA 5.165 5.165 5.171 -0.006 RESID 86 (R): CA 51.312 51.312 53.868 -2.556 RESID 86 (R): CB 29.376 29.376 34.595 -5.219 RESID 86 (R): H 7.484 7.484 8.838 -1.354 RESID 87 (V): N 126.175 126.175 122.761 3.414 RESID 87 (V): HA 5.013 5.013 4.896 0.117 RESID 87 (V): CA 58.310 58.310 61.711 -3.401 RESID 87 (V): CB 31.333 31.333 34.992 -3.659 RESID 87 (V): H 9.376 9.376 8.138 1.238 RESID 88 (Q): N 122.141 122.141 122.805 -0.664 RESID 88 (Q): HA 4.979 4.979 4.610 0.369 RESID 88 (Q): CA 50.631 50.631 53.421 -2.790 RESID 88 (Q): CB 30.515 30.515 31.479 -0.964 RESID 88 (Q): H 8.496 8.496 8.874 -0.378 RESID 89 (M): N 121.805 121.805 120.163 1.642 RESID 89 (M): HA 4.597 4.597 4.466 0.131 RESID 89 (M): CB 28.654 28.654 32.755 -4.101 RESID 89 (M): H 8.738 8.738 8.667 0.071 RESID 90 (A): N 127.625 127.625 127.568 0.057 RESID 90 (A): HA 4.595 4.595 4.249 0.346 RESID 90 (A): CB 16.432 16.432 19.582 -3.150 RESID 90 (A): H 8.643 8.643 8.186 0.457 RESID 91 (R): HA 4.200 4.200 4.293 -0.093 RESID 91 (R): CA 54.040 54.040 56.127 -2.087 RESID 91 (R): CB 28.411 28.411 30.071 -1.660 RESID 91 (R): H 10.211 10.211 8.756 1.455 RESID 92 (Y): N 120.061 120.061 119.180 0.881 RESID 92 (Y): CB 36.766 36.766 39.494 -2.728 RESID 92 (Y): H 8.170 8.170 7.624 0.546 RESID 93 (G): N 109.723 109.723 108.628 1.095 RESID 93 (G): CA 41.898 41.898 45.189 -3.291 RESID 93 (G): H 8.318 8.318 8.669 -0.351 RESID 94 (R): N 120.983 120.983 117.418 3.565 RESID 94 (R): HA 4.207 4.207 4.264 -0.057 RESID 94 (R): CB 28.149 28.149 29.320 -1.171 RESID 94 (R): H 8.049 8.049 7.916 0.133 RESID 97 (D): N 119.731 119.731 117.809 1.922 RESID 97 (D): HA 4.504 4.504 4.810 -0.306 RESID 97 (D): CB 38.288 38.288 40.236 -1.948 RESID 97 (D): H 8.189 8.189 8.026 0.163 RESID 98 (S): N 115.957 115.957 114.907 1.050 RESID 98 (S): HA 4.292 4.292 4.038 0.254 RESID 98 (S): CA 55.578 55.578 60.766 -5.188 RESID 98 (S): H 8.071 8.071 8.108 -0.037 RESID 99 (H): CB 26.829 26.829 31.034 -4.205 RESID 100 (H): CB 26.620 26.620 31.752 -5.132 RESID 100 (H): H 8.293 8.293 7.384 0.909 N HA C CA CB H RESID 3 (Y): 1.639 -0.148 ----- ----- -4.300 0.568 RESID 4 (G): 1.884 ----- ----- -2.652 ----- -0.076 RESID 5 (R): -0.733 0.235 ----- ----- ----- -0.364 RESID 8 (P): ----- -0.249 ----- -3.685 -2.821 ----- RESID 9 (D): -0.287 -0.289 ----- ----- -4.264 0.420 RESID 10 (V): -0.161 0.104 ----- -4.467 -2.555 0.374 RESID 11 (E): 2.094 -0.220 ----- -1.985 -2.783 0.018 RESID 12 (G): 0.489 ----- ----- -3.193 ----- 0.159 RESID 13 (M): -2.016 ----- ----- ----- -4.600 -0.145 RESID 14 (T): 0.639 0.274 ----- ----- -1.870 0.252 RESID 15 (S): 4.930 0.627 ----- -1.769 -1.977 0.400 RESID 16 (L): -2.654 0.633 ----- ----- -0.383 1.598 RESID 17 (K): -4.039 -0.856 ----- ----- -2.204 0.506 RESID 18 (V): 8.163 -0.082 ----- ----- -4.505 1.399 RESID 19 (D): 0.726 0.331 ----- -1.780 -1.881 0.246 RESID 20 (N): -2.231 0.196 ----- ----- -3.744 -0.340 RESID 21 (L): 0.950 -0.060 ----- ----- -1.160 -0.353 RESID 22 (T): 2.317 -0.005 ----- -3.654 -2.581 0.523 RESID 23 (Y): 5.496 -0.214 ----- -2.064 -3.457 -0.202 RESID 24 (R): -1.138 -0.246 ----- -1.817 -4.545 -0.086 RESID 25 (T): 1.301 -0.143 ----- -2.623 -3.884 -0.235 RESID 26 (S): 8.549 -0.077 ----- -2.868 -3.676 0.121 RESID 27 (P): ----- -0.356 ----- -2.399 ----- ----- RESID 28 (D): -1.626 -0.222 ----- -2.894 -2.912 -0.669 RESID 29 (T): 2.472 -0.278 ----- -3.021 -3.303 0.385 RESID 30 (L): -3.358 -0.277 ----- -3.095 -1.898 -0.319 RESID 31 (R): -0.154 -0.396 ----- -0.910 ----- 0.446 RESID 32 (R): -2.716 -0.117 ----- -2.861 -2.965 0.146 RESID 33 (V): -3.158 0.068 ----- -3.288 -2.848 -0.344 RESID 34 (F): -1.171 -0.372 ----- ----- -3.307 -0.070 RESID 35 (E): -0.400 0.907 ----- -4.044 -3.629 0.795 RESID 36 (K): 2.667 -0.304 ----- -2.672 -3.258 -0.932 RESID 37 (Y): -4.571 -0.118 ----- -3.592 -2.878 -0.252 RESID 38 (G): 0.641 ----- ----- -3.557 ----- -0.311 RESID 39 (R): -6.164 0.106 ----- -2.017 ----- -0.632 RESID 40 (V): 2.754 0.247 ----- -1.460 -0.546 0.822 RESID 41 (G): 5.117 ----- ----- -3.385 ----- 0.836 RESID 42 (D): -2.570 -0.138 ----- ----- -2.678 -0.191 RESID 43 (V): 1.053 0.182 ----- ----- -2.360 -1.210 RESID 44 (Y): -0.826 0.388 ----- -4.280 ----- 1.607 RESID 45 (I): 7.461 0.218 ----- ----- -3.784 0.932 RESID 46 (P): ----- -0.390 ----- -3.994 ----- ----- RESID 47 (R): 4.089 0.465 ----- ----- 1.476 0.320 RESID 48 (D): 3.160 -0.418 ----- -0.987 -2.690 0.568 RESID 49 (R): 2.346 -0.194 ----- -2.915 -2.499 0.074 RESID 50 (Y): 4.554 -0.181 ----- ----- -3.425 0.568 RESID 51 (T): 0.612 -0.324 ----- -2.515 -3.424 1.416 RESID 52 (K): -4.278 0.007 ----- -2.985 ----- -0.192 RESID 53 (E): 2.437 0.115 ----- -3.417 ----- -0.081 RESID 54 (S): 2.384 -0.427 ----- ----- -3.037 0.695 RESID 55 (R): -0.664 -0.014 ----- -1.848 -1.555 0.461 RESID 56 (G): -0.773 ----- ----- -2.215 ----- -0.124 RESID 57 (F): -1.807 0.835 ----- -4.066 -0.752 -0.261 RESID 58 (A): -1.595 0.553 ----- -4.325 1.459 0.690 RESID 59 (F): -3.480 0.763 ----- -2.412 ----- 0.477 RESID 60 (V): -1.303 0.384 ----- -5.080 -1.526 0.936 RESID 61 (R): 1.403 -0.113 ----- -3.794 -5.364 -0.041 RESID 62 (F): 2.156 -0.733 ----- -1.065 -3.320 0.962 RESID 63 (H): 2.834 -0.811 ----- 0.981 -4.635 -0.885 RESID 64 (D): 1.221 0.055 ----- -2.968 -2.365 1.220 RESID 65 (K): 2.659 -0.252 ----- -1.850 -2.266 -0.114 RESID 66 (R): 0.194 -0.098 ----- ----- -3.529 -0.302 RESID 67 (D): -1.394 -0.378 ----- -2.653 ----- -0.799 RESID 68 (A): -3.694 -0.789 ----- -3.553 -3.003 -1.031 RESID 69 (E): -0.717 -0.354 ----- -2.208 -2.888 -0.055 RESID 70 (D): 0.439 -0.229 ----- -2.639 -3.156 0.375 RESID 71 (A): 0.485 -0.973 ----- -3.357 -1.218 0.301 RESID 72 (M): 5.070 -0.709 ----- -1.205 -2.758 0.657 RESID 73 (D): -4.362 -0.167 ----- ----- -3.031 -0.153 RESID 74 (A): 0.244 -0.379 ----- -1.770 -3.198 -0.215 RESID 75 (M): -3.029 0.118 ----- -4.697 ----- 0.517 RESID 76 (D): -1.311 -0.033 ----- -1.401 -2.449 0.038 RESID 77 (G): 3.185 ----- ----- -2.609 ----- 0.249 RESID 78 (A): 1.409 -0.141 ----- -3.089 -3.256 0.347 RESID 79 (V): 3.229 0.471 ----- ----- -5.258 0.042 RESID 80 (L): 9.234 -0.420 ----- ----- -2.182 0.316 RESID 81 (D): 10.762 -0.592 ----- -3.016 -5.274 1.004 RESID 82 (G): -7.177 ----- ----- -3.011 ----- -0.451 RESID 83 (R): 1.201 -0.289 ----- -3.542 -1.662 -0.412 RESID 84 (E): 2.780 -0.965 ----- -1.941 -6.957 -0.032 RESID 85 (L): 10.087 -0.268 ----- ----- -5.500 1.325 RESID 86 (R): 1.310 -0.006 ----- -2.556 -5.219 -1.354 RESID 87 (V): 3.414 0.117 ----- -3.401 -3.659 1.238 RESID 88 (Q): -0.664 0.369 ----- -2.790 -0.964 -0.378 RESID 89 (M): 1.642 0.131 ----- ----- -4.101 0.071 RESID 90 (A): 0.057 0.346 ----- ----- -3.150 0.457 RESID 91 (R): ----- -0.093 ----- -2.087 -1.660 1.455 RESID 92 (Y): 0.881 ----- ----- ----- -2.728 0.546 RESID 93 (G): 1.095 ----- ----- -3.291 ----- -0.351 RESID 94 (R): 3.565 -0.057 ----- ----- -1.171 0.133 RESID 97 (D): 1.922 -0.306 ----- ----- -1.948 0.163 RESID 98 (S): 1.050 0.254 ----- -5.188 ----- -0.037 RESID 99 (H): ----- ----- ----- ----- -4.205 ----- RESID 100 (H): ----- ----- ----- ----- -5.132 0.909 DATA CS_STAT_INFO N RMS: 3.476 ppm Count: 89 Average Difference: -0.897 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 99 Average Difference: 0.080 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.986 ppm Count: 66 Average Difference: 2.791 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 3.269 ppm Count: 75 Average Difference: 2.931 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 91 Average Difference: -0.182 +/- 0.622 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 113.825 2.599 RESID 2 (S): HA 4.388 4.388 4.661 -0.273 RESID 2 (S): CA 55.432 55.432 57.368 -1.936 RESID 2 (S): CB 60.935 60.935 64.415 -3.480 RESID 2 (S): H 8.112 8.112 8.172 -0.060 RESID 3 (Y): N 121.580 121.580 118.303 3.277 RESID 3 (Y): HA 4.637 4.637 4.774 -0.137 RESID 3 (Y): CB 35.822 35.822 40.273 -4.451 RESID 3 (Y): H 8.182 8.182 8.284 -0.102 RESID 4 (G): N 109.681 109.681 108.163 1.518 RESID 4 (G): CA 42.434 42.434 45.687 -3.253 RESID 4 (G): H 8.361 8.361 8.765 -0.404 RESID 5 (R): N 120.061 120.061 120.745 -0.684 RESID 5 (R): HA 4.579 4.579 4.664 -0.085 RESID 5 (R): H 7.950 7.950 7.993 -0.043 RESID 8 (P): HA 4.276 4.276 4.408 -0.132 RESID 8 (P): CA 60.335 60.335 62.950 -2.615 RESID 8 (P): CB 28.836 28.836 32.436 -3.600 RESID 9 (D): N 117.712 117.712 117.356 0.356 RESID 9 (D): HA 4.547 4.547 4.682 -0.135 RESID 9 (D): CB 36.986 36.986 41.206 -4.220 RESID 9 (D): H 8.479 8.479 8.462 0.017 RESID 10 (V): N 118.590 118.590 117.844 0.746 RESID 10 (V): HA 4.024 4.024 4.226 -0.202 RESID 10 (V): CA 60.015 60.015 61.959 -1.944 RESID 10 (V): CB 28.938 28.938 33.000 -4.062 RESID 10 (V): H 7.627 7.627 7.826 -0.199 RESID 11 (E): N 122.294 122.294 120.626 1.668 RESID 11 (E): HA 4.043 4.043 4.226 -0.183 RESID 11 (E): CA 55.341 55.341 57.194 -1.853 RESID 11 (E): CB 26.350 26.350 29.763 -3.413 RESID 11 (E): H 8.507 8.507 8.517 -0.010 RESID 12 (G): N 107.496 107.496 105.192 2.304 RESID 12 (G): CA 42.239 42.239 44.862 -2.623 RESID 12 (G): H 8.063 8.063 7.798 0.265 RESID 13 (M): N 118.513 118.513 117.422 1.091 RESID 13 (M): CB 30.961 30.961 35.513 -4.552 RESID 13 (M): H 7.462 7.462 7.653 -0.191 RESID 14 (T): N 119.367 119.367 114.624 4.743 RESID 14 (T): HA 4.524 4.524 4.754 -0.230 RESID 14 (T): CB 67.348 67.348 70.016 -2.668 RESID 14 (T): H 9.031 9.031 8.501 0.530 RESID 15 (S): N 123.278 123.278 116.233 7.045 RESID 15 (S): HA 5.230 5.230 5.405 -0.175 RESID 15 (S): CA 56.244 56.244 57.151 -0.907 RESID 15 (S): CB 61.823 61.823 66.096 -4.273 RESID 15 (S): H 9.223 9.223 8.561 0.662 RESID 16 (L): N 123.351 123.351 126.419 -3.068 RESID 16 (L): HA 5.027 5.027 4.653 0.374 RESID 16 (L): CB 40.969 40.969 45.479 -4.510 RESID 16 (L): H 9.396 9.396 8.527 0.869 RESID 17 (K): N 124.202 124.202 127.396 -3.194 RESID 17 (K): HA 4.610 4.610 5.367 -0.757 RESID 17 (K): CB 32.081 32.081 33.615 -1.534 RESID 17 (K): H 9.263 9.263 8.658 0.605 RESID 18 (V): N 130.111 130.111 124.457 5.654 RESID 18 (V): HA 4.755 4.755 4.845 -0.090 RESID 18 (V): CB 30.590 30.590 34.117 -3.527 RESID 18 (V): H 9.247 9.247 7.937 1.310 RESID 19 (D): N 125.168 125.168 124.423 0.745 RESID 19 (D): HA 5.220 5.220 4.910 0.310 RESID 19 (D): CA 50.511 50.511 52.101 -1.590 RESID 19 (D): CB 42.315 42.315 44.075 -1.760 RESID 19 (D): H 9.269 9.269 9.203 0.066 RESID 20 (N): N 112.069 112.069 117.045 -4.976 RESID 20 (N): HA 4.533 4.533 4.383 0.150 RESID 20 (N): CB 34.471 34.471 37.968 -3.497 RESID 20 (N): H 8.434 8.434 8.722 -0.288 RESID 21 (L): N 115.213 115.213 117.611 -2.398 RESID 21 (L): HA 4.361 4.361 5.060 -0.699 RESID 21 (L): CB 40.669 40.669 44.845 -4.176 RESID 21 (L): H 7.446 7.446 7.544 -0.098 RESID 22 (T): N 111.646 111.646 110.594 1.052 RESID 22 (T): HA 4.358 4.358 4.365 -0.007 RESID 22 (T): CA 57.847 57.847 61.186 -3.339 RESID 22 (T): CB 67.874 67.874 69.610 -1.736 RESID 22 (T): H 8.341 8.341 8.239 0.102 RESID 23 (Y): N 121.961 121.961 116.809 5.152 RESID 23 (Y): HA 4.332 4.332 4.574 -0.242 RESID 23 (Y): CA 56.013 56.013 58.492 -2.479 RESID 23 (Y): CB 34.030 34.030 37.494 -3.464 RESID 23 (Y): H 8.574 8.574 8.627 -0.053 RESID 24 (R): N 115.017 115.017 117.203 -2.186 RESID 24 (R): HA 4.243 4.243 4.429 -0.186 RESID 24 (R): CA 52.918 52.918 54.981 -2.063 RESID 24 (R): CB 27.167 27.167 31.381 -4.213 RESID 24 (R): H 7.306 7.306 7.332 -0.026 RESID 25 (T): N 119.202 119.202 118.390 0.812 RESID 25 (T): HA 4.028 4.028 4.141 -0.113 RESID 25 (T): CA 62.017 62.017 64.377 -2.360 RESID 25 (T): CB 65.531 65.531 69.426 -3.895 RESID 25 (T): H 7.336 7.336 7.806 -0.470 RESID 26 (S): N 124.278 124.278 116.409 7.869 RESID 26 (S): HA 4.844 4.844 4.979 -0.135 RESID 26 (S): CA 52.638 52.638 55.852 -3.215 RESID 26 (S): CB 61.560 61.560 64.626 -3.066 RESID 26 (S): H 8.341 8.341 8.152 0.189 RESID 27 (P): HA 4.013 4.013 4.427 -0.414 RESID 27 (P): CA 62.775 62.775 65.242 -2.467 RESID 28 (D): N 115.653 115.653 118.174 -2.521 RESID 28 (D): HA 4.374 4.374 4.839 -0.465 RESID 28 (D): CA 54.447 54.447 56.392 -1.945 RESID 28 (D): CB 38.036 38.036 41.196 -3.160 RESID 28 (D): H 8.012 8.012 7.799 0.213 RESID 29 (T): N 118.138 118.138 117.363 0.775 RESID 29 (T): HA 3.902 3.902 4.081 -0.179 RESID 29 (T): CA 62.742 62.742 66.595 -3.853 RESID 29 (T): CB 65.388 65.388 68.698 -3.310 RESID 29 (T): H 7.772 7.772 7.462 0.310 RESID 30 (L): N 118.852 118.852 121.488 -2.636 RESID 30 (L): HA 4.048 4.048 4.272 -0.224 RESID 30 (L): CA 54.961 54.961 57.919 -2.958 RESID 30 (L): CB 39.534 39.534 41.322 -1.788 RESID 30 (L): H 7.434 7.434 8.075 -0.641 RESID 31 (R): N 119.106 119.106 118.621 0.485 RESID 31 (R): HA 3.628 3.628 4.047 -0.419 RESID 31 (R): CA 57.985 57.985 58.935 -0.951 RESID 31 (R): H 8.563 8.563 7.802 0.761 RESID 32 (R): N 115.807 115.807 118.437 -2.630 RESID 32 (R): HA 4.056 4.056 4.281 -0.225 RESID 32 (R): CA 56.295 56.295 58.802 -2.507 RESID 32 (R): CB 27.358 27.358 30.222 -2.864 RESID 32 (R): H 7.780 7.780 7.546 0.234 RESID 33 (V): N 115.238 115.238 119.988 -4.750 RESID 33 (V): HA 3.909 3.909 3.764 0.145 RESID 33 (V): CA 62.241 62.241 66.720 -4.479 RESID 33 (V): CB 29.263 29.263 32.065 -2.802 RESID 33 (V): H 7.778 7.778 8.572 -0.794 RESID 34 (F): N 116.326 116.326 114.827 1.499 RESID 34 (F): HA 4.502 4.502 4.910 -0.408 RESID 34 (F): CB 36.139 36.139 40.563 -4.424 RESID 34 (F): H 8.256 8.256 8.242 0.014 RESID 35 (E): N 119.225 119.225 122.038 -2.813 RESID 35 (E): HA 5.062 5.062 4.446 0.616 RESID 35 (E): CA 54.671 54.671 59.040 -4.369 RESID 35 (E): CB 25.902 25.902 29.481 -3.579 RESID 35 (E): H 8.619 8.619 8.115 0.504 RESID 36 (K): N 118.414 118.414 119.065 -0.651 RESID 36 (K): HA 3.886 3.886 4.155 -0.269 RESID 36 (K): CA 55.130 55.130 58.577 -3.447 RESID 36 (K): CB 28.962 28.962 31.768 -2.806 RESID 36 (K): H 6.870 6.870 8.030 -1.160 RESID 37 (Y): N 115.035 115.035 118.668 -3.633 RESID 37 (Y): HA 4.310 4.310 4.516 -0.206 RESID 37 (Y): CA 55.763 55.763 59.237 -3.474 RESID 37 (Y): CB 36.453 36.453 39.461 -3.008 RESID 37 (Y): H 7.619 7.619 7.779 -0.160 RESID 38 (G): N 104.721 104.721 103.481 1.240 RESID 38 (G): CA 41.382 41.382 44.541 -3.159 RESID 38 (G): H 7.363 7.363 7.645 -0.282 RESID 39 (R): N 115.782 115.782 121.455 -5.673 RESID 39 (R): HA 4.378 4.378 4.268 0.110 RESID 39 (R): CA 54.444 54.444 56.375 -1.931 RESID 39 (R): H 7.996 7.996 8.436 -0.440 RESID 40 (V): N 130.211 130.211 120.697 9.514 RESID 40 (V): HA 3.646 3.646 1.810 1.836 RESID 40 (V): CA 59.296 59.296 62.663 -3.367 RESID 40 (V): CB 30.160 30.160 30.825 -0.665 RESID 40 (V): H 8.862 8.862 8.300 0.562 RESID 41 (G): N 115.326 115.326 107.137 8.189 RESID 41 (G): CA 42.700 42.700 45.884 -3.184 RESID 41 (G): H 9.073 9.073 8.145 0.928 RESID 42 (D): N 115.706 115.706 119.642 -3.936 RESID 42 (D): HA 4.693 4.693 4.393 0.300 RESID 42 (D): CB 41.207 41.207 43.772 -2.565 RESID 42 (D): H 7.353 7.353 7.998 -0.645 RESID 43 (V): N 122.699 122.699 119.743 2.956 RESID 43 (V): HA 4.691 4.691 4.244 0.447 RESID 43 (V): CB 31.847 31.847 35.018 -3.171 RESID 43 (V): H 7.451 7.451 7.841 -0.390 RESID 44 (Y): N 126.254 126.254 127.019 -0.765 RESID 44 (Y): HA 5.095 5.095 4.714 0.381 RESID 44 (Y): CA 52.512 52.512 57.737 -5.226 RESID 44 (Y): H 9.156 9.156 7.924 1.232 RESID 45 (I): N 129.723 129.723 121.692 8.031 RESID 45 (I): HA 4.280 4.280 4.271 0.009 RESID 45 (I): CB 35.778 35.778 39.829 -4.051 RESID 45 (I): H 8.201 8.201 7.038 1.163 RESID 46 (P): HA 3.705 3.705 4.371 -0.666 RESID 46 (P): CA 59.668 59.668 63.117 -3.449 RESID 47 (R): N 119.862 119.862 120.508 -0.646 RESID 47 (R): HA 4.642 4.642 3.830 0.812 RESID 47 (R): CB 29.579 29.579 30.396 -0.817 RESID 47 (R): H 8.340 8.340 7.328 1.012 RESID 48 (D): N 123.986 123.986 123.264 0.722 RESID 48 (D): HA 4.380 4.380 4.431 -0.051 RESID 48 (D): CA 52.101 52.101 55.615 -3.514 RESID 48 (D): CB 40.610 40.610 41.513 -0.902 RESID 48 (D): H 8.681 8.681 8.411 0.270 RESID 49 (R): N 126.275 126.275 125.828 0.447 RESID 49 (R): HA 3.812 3.812 3.907 -0.095 RESID 49 (R): CA 55.307 55.307 57.614 -2.307 RESID 49 (R): CB 27.169 27.169 29.771 -2.602 RESID 49 (R): H 8.738 8.738 8.733 0.005 RESID 50 (Y): N 117.791 117.791 114.007 3.784 RESID 50 (Y): HA 4.596 4.596 4.774 -0.178 RESID 50 (Y): CB 35.574 35.574 40.278 -4.704 RESID 50 (Y): H 8.523 8.523 8.704 -0.181 RESID 51 (T): N 110.505 110.505 110.417 0.088 RESID 51 (T): HA 4.235 4.235 4.554 -0.319 RESID 51 (T): CA 59.228 59.228 61.772 -2.544 RESID 51 (T): CB 67.318 67.318 71.205 -3.887 RESID 51 (T): H 9.066 9.066 8.022 1.044 RESID 52 (K): N 113.729 113.729 118.541 -4.812 RESID 52 (K): HA 3.931 3.931 3.968 -0.037 RESID 52 (K): CA 54.646 54.646 57.902 -3.256 RESID 52 (K): H 7.860 7.860 8.037 -0.177 RESID 53 (E): N 119.127 119.127 116.905 2.222 RESID 53 (E): HA 4.340 4.340 4.163 0.177 RESID 53 (E): CA 53.567 53.567 57.461 -3.893 RESID 53 (E): H 7.721 7.721 7.640 0.081 RESID 54 (S): N 116.299 116.299 113.829 2.470 RESID 54 (S): HA 4.333 4.333 4.757 -0.424 RESID 54 (S): CB 61.019 61.019 64.166 -3.147 RESID 54 (S): H 8.654 8.654 7.876 0.778 RESID 55 (R): N 121.221 121.221 123.656 -2.435 RESID 55 (R): HA 4.133 4.133 3.978 0.155 RESID 55 (R): CA 55.375 55.375 57.871 -2.496 RESID 55 (R): CB 28.161 28.161 30.200 -2.039 RESID 55 (R): H 8.012 8.012 7.323 0.689 RESID 56 (G): N 106.752 106.752 105.592 1.160 RESID 56 (G): CA 42.905 42.905 45.131 -2.226 RESID 56 (G): H 8.405 8.405 8.600 -0.195 RESID 57 (F): N 112.983 112.983 115.876 -2.893 RESID 57 (F): HA 5.596 5.596 4.760 0.836 RESID 57 (F): CA 51.481 51.481 56.260 -4.779 RESID 57 (F): CB 39.229 39.229 40.085 -0.856 RESID 57 (F): H 6.914 6.914 7.061 -0.147 RESID 58 (A): N 118.236 118.236 119.939 -1.703 RESID 58 (A): HA 4.767 4.767 4.417 0.350 RESID 58 (A): CA 46.720 46.720 51.348 -4.628 RESID 58 (A): CB 23.251 23.251 21.931 1.320 RESID 58 (A): H 8.821 8.821 8.250 0.571 RESID 59 (F): N 115.842 115.842 120.332 -4.490 RESID 59 (F): HA 5.701 5.701 5.042 0.659 RESID 59 (F): CA 53.534 53.534 56.091 -2.557 RESID 59 (F): H 8.991 8.991 8.670 0.321 RESID 60 (V): N 122.916 122.916 120.592 2.324 RESID 60 (V): HA 4.254 4.254 4.228 0.026 RESID 60 (V): CA 58.598 58.598 62.148 -3.550 RESID 60 (V): CB 30.714 30.714 33.131 -2.417 RESID 60 (V): H 8.625 8.625 7.831 0.794 RESID 61 (R): N 124.385 124.385 123.410 0.975 RESID 61 (R): HA 5.411 5.411 4.993 0.418 RESID 61 (R): CA 50.673 50.673 54.610 -3.937 RESID 61 (R): CB 29.124 29.124 31.596 -2.472 RESID 61 (R): H 8.780 8.780 8.380 0.400 RESID 62 (F): N 122.679 122.679 124.553 -1.874 RESID 62 (F): HA 4.851 4.851 4.289 0.562 RESID 62 (F): CA 54.520 54.520 59.080 -4.560 RESID 62 (F): CB 39.441 39.441 39.518 -0.077 RESID 62 (F): H 9.251 9.251 8.542 0.709 RESID 63 (H): N 119.799 119.799 117.993 1.806 RESID 63 (H): HA 4.359 4.359 5.244 -0.885 RESID 63 (H): CA 56.936 56.936 55.979 0.957 RESID 63 (H): CB 27.011 27.011 31.329 -4.318 RESID 63 (H): H 8.022 8.022 8.748 -0.727 RESID 64 (D): N 119.751 119.751 118.417 1.334 RESID 64 (D): HA 5.055 5.055 5.029 0.026 RESID 64 (D): CA 50.044 50.044 52.312 -2.268 RESID 64 (D): CB 40.993 40.993 42.753 -1.760 RESID 64 (D): H 9.140 9.140 8.398 0.743 RESID 65 (K): N 127.656 127.656 126.888 0.768 RESID 65 (K): HA 3.840 3.840 3.990 -0.150 RESID 65 (K): CA 56.957 56.957 59.130 -2.173 RESID 65 (K): CB 30.072 30.072 32.841 -2.769 RESID 65 (K): H 8.779 8.779 8.906 -0.127 RESID 66 (R): N 118.552 118.552 117.674 0.878 RESID 66 (R): HA 4.068 4.068 4.166 -0.098 RESID 66 (R): CB 26.514 26.514 29.886 -3.372 RESID 66 (R): H 8.598 8.598 8.295 0.303 RESID 67 (D): N 119.596 119.596 120.593 -0.997 RESID 67 (D): HA 4.203 4.203 4.642 -0.439 RESID 67 (D): CA 53.955 53.955 57.069 -3.115 RESID 67 (D): H 7.079 7.079 8.212 -1.133 RESID 68 (A): N 119.561 119.561 123.190 -3.629 RESID 68 (A): HA 2.896 2.896 3.548 -0.652 RESID 68 (A): CA 51.522 51.522 54.854 -3.332 RESID 68 (A): CB 15.355 15.355 18.448 -3.093 RESID 68 (A): H 6.810 6.810 7.922 -1.112 RESID 69 (E): N 117.453 117.453 118.566 -1.113 RESID 69 (E): HA 3.648 3.648 3.999 -0.351 RESID 69 (E): CA 56.927 56.927 59.090 -2.163 RESID 69 (E): CB 26.724 26.724 29.620 -2.897 RESID 69 (E): H 8.008 8.008 8.238 -0.230 RESID 70 (D): N 120.370 120.370 119.737 0.633 RESID 70 (D): HA 4.268 4.268 4.519 -0.251 RESID 70 (D): CA 54.239 54.239 56.915 -2.676 RESID 70 (D): CB 37.290 37.290 40.452 -3.162 RESID 70 (D): H 8.008 8.008 7.697 0.311 RESID 71 (A): N 122.195 122.195 121.649 0.546 RESID 71 (A): HA 2.827 2.827 3.754 -0.927 RESID 71 (A): CA 51.472 51.472 54.751 -3.279 RESID 71 (A): CB 16.928 16.928 18.072 -1.144 RESID 71 (A): H 8.123 8.123 7.477 0.646 RESID 72 (M): N 118.587 118.587 113.713 4.874 RESID 72 (M): HA 3.644 3.644 4.322 -0.678 RESID 72 (M): CA 57.019 57.019 58.241 -1.222 RESID 72 (M): CB 30.002 30.002 32.774 -2.772 RESID 72 (M): H 8.303 8.303 7.652 0.651 RESID 73 (D): N 116.865 116.865 121.124 -4.259 RESID 73 (D): HA 4.319 4.319 4.492 -0.173 RESID 73 (D): CB 37.919 37.919 40.979 -3.060 RESID 73 (D): H 7.696 7.696 7.808 -0.112 RESID 74 (A): N 118.013 118.013 118.042 -0.029 RESID 74 (A): HA 4.112 4.112 4.494 -0.382 RESID 74 (A): CA 51.058 51.058 52.888 -1.830 RESID 74 (A): CB 17.366 17.366 20.547 -3.180 RESID 74 (A): H 7.298 7.298 7.507 -0.209 RESID 75 (M): N 112.292 112.292 115.249 -2.957 RESID 75 (M): HA 4.729 4.729 4.608 0.121 RESID 75 (M): CA 50.438 50.438 54.550 -4.112 RESID 75 (M): H 8.041 8.041 7.493 0.548 RESID 76 (D): N 119.960 119.960 121.343 -1.383 RESID 76 (D): HA 4.390 4.390 4.402 -0.012 RESID 76 (D): CA 54.835 54.835 56.164 -1.329 RESID 76 (D): CB 38.427 38.427 40.744 -2.317 RESID 76 (D): H 7.800 7.800 7.746 0.054 RESID 77 (G): N 117.720 117.720 114.891 2.829 RESID 77 (G): CA 42.772 42.772 45.401 -2.629 RESID 77 (G): H 8.604 8.604 8.413 0.191 RESID 78 (A): N 123.735 123.735 122.346 1.389 RESID 78 (A): HA 4.303 4.303 4.520 -0.217 RESID 78 (A): CA 49.091 49.091 51.592 -2.501 RESID 78 (A): CB 17.192 17.192 20.799 -3.607 RESID 78 (A): H 7.912 7.912 7.631 0.281 RESID 79 (V): N 118.725 118.725 117.178 1.547 RESID 79 (V): HA 4.627 4.627 4.353 0.274 RESID 79 (V): CB 29.698 29.698 34.210 -4.512 RESID 79 (V): H 8.068 8.068 8.333 -0.265 RESID 80 (L): N 129.443 129.443 125.077 4.366 RESID 80 (L): HA 4.550 4.550 4.628 -0.078 RESID 80 (L): CB 42.418 42.418 45.660 -3.243 RESID 80 (L): H 8.889 8.889 8.210 0.679 RESID 81 (D): N 129.558 129.558 124.841 4.717 RESID 81 (D): HA 4.227 4.227 4.334 -0.107 RESID 81 (D): CA 52.030 52.030 56.345 -4.315 RESID 81 (D): CB 37.032 37.032 40.557 -3.525 RESID 81 (D): H 9.425 9.425 8.938 0.487 RESID 82 (G): N 100.653 100.653 103.480 -2.827 RESID 82 (G): CA 42.597 42.597 44.719 -2.122 RESID 82 (G): H 8.005 8.005 8.017 -0.012 RESID 83 (R): N 120.115 120.115 121.083 -0.968 RESID 83 (R): HA 4.543 4.543 4.444 0.099 RESID 83 (R): CA 51.375 51.375 55.856 -4.481 RESID 83 (R): CB 30.333 30.333 31.263 -0.930 RESID 83 (R): H 7.494 7.494 8.037 -0.543 RESID 84 (E): N 121.248 121.248 117.085 4.163 RESID 84 (E): HA 4.301 4.301 5.159 -0.858 RESID 84 (E): CA 53.137 53.137 55.295 -2.158 RESID 84 (E): CB 26.935 26.935 33.075 -6.140 RESID 84 (E): H 8.349 8.349 8.306 0.043 RESID 85 (L): N 128.085 128.085 118.846 9.239 RESID 85 (L): HA 4.557 4.557 5.155 -0.598 RESID 85 (L): CB 40.575 40.575 46.070 -5.495 RESID 85 (L): H 9.361 9.361 7.961 1.400 RESID 86 (R): N 121.116 121.116 120.960 0.156 RESID 86 (R): HA 5.165 5.165 5.039 0.126 RESID 86 (R): CA 51.312 51.312 54.130 -2.818 RESID 86 (R): CB 29.376 29.376 34.028 -4.652 RESID 86 (R): H 7.484 7.484 8.332 -0.848 RESID 87 (V): N 126.175 126.175 123.187 2.988 RESID 87 (V): HA 5.013 5.013 4.934 0.079 RESID 87 (V): CA 58.310 58.310 61.391 -3.081 RESID 87 (V): CB 31.333 31.333 35.116 -3.783 RESID 87 (V): H 9.376 9.376 8.148 1.228 RESID 88 (Q): N 122.141 122.141 122.809 -0.668 RESID 88 (Q): HA 4.979 4.979 4.644 0.335 RESID 88 (Q): CA 50.631 50.631 53.145 -2.514 RESID 88 (Q): CB 30.515 30.515 31.757 -1.242 RESID 88 (Q): H 8.496 8.496 8.853 -0.357 RESID 89 (M): N 121.805 121.805 119.451 2.354 RESID 89 (M): HA 4.597 4.597 4.562 0.035 RESID 89 (M): CB 28.654 28.654 31.868 -3.214 RESID 89 (M): H 8.738 8.738 8.694 0.044 RESID 90 (A): N 127.625 127.625 126.295 1.330 RESID 90 (A): HA 4.595 4.595 4.188 0.407 RESID 90 (A): CB 16.432 16.432 19.962 -3.530 RESID 90 (A): H 8.643 8.643 8.122 0.521 RESID 91 (R): HA 4.200 4.200 4.390 -0.190 RESID 91 (R): CA 54.040 54.040 54.988 -0.948 RESID 91 (R): CB 28.411 28.411 30.714 -2.303 RESID 91 (R): H 10.211 10.211 8.240 1.971 RESID 92 (Y): N 120.061 120.061 117.975 2.086 RESID 92 (Y): CB 36.766 36.766 37.587 -0.821 RESID 92 (Y): H 8.170 8.170 8.270 -0.100 RESID 93 (G): N 109.723 109.723 108.248 1.475 RESID 93 (G): CA 41.898 41.898 45.017 -3.119 RESID 93 (G): H 8.318 8.318 8.473 -0.155 RESID 94 (R): N 120.983 120.983 119.635 1.348 RESID 94 (R): HA 4.207 4.207 4.223 -0.016 RESID 94 (R): CB 28.149 28.149 29.308 -1.159 RESID 94 (R): H 8.049 8.049 8.235 -0.186 RESID 97 (D): N 119.731 119.731 113.135 6.596 RESID 97 (D): HA 4.504 4.504 4.131 0.373 RESID 97 (D): CB 38.288 38.288 40.069 -1.781 RESID 97 (D): H 8.189 8.189 7.840 0.349 RESID 98 (S): N 115.957 115.957 114.249 1.708 RESID 98 (S): HA 4.292 4.292 4.438 -0.146 RESID 98 (S): CA 55.578 55.578 59.200 -3.622 RESID 98 (S): H 8.071 8.071 8.335 -0.264 RESID 99 (H): CB 26.829 26.829 29.449 -2.620 RESID 100 (H): CB 26.620 26.620 29.244 -2.624 RESID 100 (H): H 8.293 8.293 8.419 -0.126 N HA C CA CB H RESID 3 (Y): 3.277 -0.137 ----- ----- -4.451 -0.102 RESID 4 (G): 1.518 ----- ----- -3.253 ----- -0.404 RESID 5 (R): -0.684 -0.085 ----- ----- ----- -0.043 RESID 8 (P): ----- -0.132 ----- -2.615 -3.600 ----- RESID 9 (D): 0.356 -0.135 ----- ----- -4.220 0.017 RESID 10 (V): 0.746 -0.202 ----- -1.944 -4.062 -0.199 RESID 11 (E): 1.668 -0.183 ----- -1.853 -3.413 -0.010 RESID 12 (G): 2.304 ----- ----- -2.623 ----- 0.265 RESID 13 (M): 1.091 ----- ----- ----- -4.552 -0.191 RESID 14 (T): 4.743 -0.230 ----- ----- -2.668 0.530 RESID 15 (S): 7.045 -0.175 ----- -0.907 -4.273 0.662 RESID 16 (L): -3.068 0.374 ----- ----- -4.510 0.869 RESID 17 (K): -3.194 -0.757 ----- ----- -1.534 0.605 RESID 18 (V): 5.654 -0.090 ----- ----- -3.527 1.310 RESID 19 (D): 0.745 0.310 ----- -1.590 -1.760 0.066 RESID 20 (N): -4.976 0.150 ----- ----- -3.497 -0.288 RESID 21 (L): -2.398 -0.699 ----- ----- -4.176 -0.098 RESID 22 (T): 1.052 -0.007 ----- -3.339 -1.736 0.102 RESID 23 (Y): 5.152 -0.242 ----- -2.479 -3.464 -0.053 RESID 24 (R): -2.186 -0.186 ----- -2.063 -4.213 -0.026 RESID 25 (T): 0.812 -0.113 ----- -2.360 -3.895 -0.470 RESID 26 (S): 7.869 -0.135 ----- -3.215 -3.066 0.189 RESID 27 (P): ----- -0.414 ----- -2.467 ----- ----- RESID 28 (D): -2.521 -0.465 ----- -1.945 -3.160 0.213 RESID 29 (T): 0.775 -0.179 ----- -3.853 -3.310 0.310 RESID 30 (L): -2.636 -0.224 ----- -2.958 -1.788 -0.641 RESID 31 (R): 0.485 -0.419 ----- -0.951 ----- 0.761 RESID 32 (R): -2.630 -0.225 ----- -2.507 -2.864 0.234 RESID 33 (V): -4.750 0.145 ----- -4.479 -2.802 -0.794 RESID 34 (F): 1.499 -0.408 ----- ----- -4.424 0.014 RESID 35 (E): -2.813 0.616 ----- -4.369 -3.579 0.504 RESID 36 (K): -0.651 -0.269 ----- -3.447 -2.806 -1.160 RESID 37 (Y): -3.633 -0.206 ----- -3.474 -3.008 -0.160 RESID 38 (G): 1.240 ----- ----- -3.159 ----- -0.282 RESID 39 (R): -5.673 0.110 ----- -1.931 ----- -0.440 RESID 40 (V): 9.514 1.836 ----- -3.367 -0.665 0.562 RESID 41 (G): 8.189 ----- ----- -3.184 ----- 0.928 RESID 42 (D): -3.936 0.300 ----- ----- -2.565 -0.645 RESID 43 (V): 2.956 0.447 ----- ----- -3.171 -0.390 RESID 44 (Y): -0.765 0.381 ----- -5.226 ----- 1.232 RESID 45 (I): 8.031 0.009 ----- ----- -4.051 1.163 RESID 46 (P): ----- -0.666 ----- -3.449 ----- ----- RESID 47 (R): -0.646 0.812 ----- ----- -0.817 1.012 RESID 48 (D): 0.722 -0.051 ----- -3.514 -0.902 0.270 RESID 49 (R): 0.447 -0.095 ----- -2.307 -2.602 0.005 RESID 50 (Y): 3.784 -0.178 ----- ----- -4.704 -0.181 RESID 51 (T): 0.088 -0.319 ----- -2.544 -3.887 1.044 RESID 52 (K): -4.812 -0.037 ----- -3.256 ----- -0.177 RESID 53 (E): 2.222 0.177 ----- -3.893 ----- 0.081 RESID 54 (S): 2.470 -0.424 ----- ----- -3.147 0.778 RESID 55 (R): -2.435 0.155 ----- -2.496 -2.039 0.689 RESID 56 (G): 1.160 ----- ----- -2.226 ----- -0.195 RESID 57 (F): -2.893 0.836 ----- -4.779 -0.856 -0.147 RESID 58 (A): -1.703 0.350 ----- -4.628 1.320 0.571 RESID 59 (F): -4.490 0.659 ----- -2.557 ----- 0.321 RESID 60 (V): 2.324 0.026 ----- -3.550 -2.417 0.794 RESID 61 (R): 0.975 0.418 ----- -3.937 -2.472 0.400 RESID 62 (F): -1.874 0.562 ----- -4.560 -0.077 0.709 RESID 63 (H): 1.806 -0.885 ----- 0.957 -4.318 -0.727 RESID 64 (D): 1.334 0.026 ----- -2.268 -1.760 0.743 RESID 65 (K): 0.768 -0.150 ----- -2.173 -2.769 -0.127 RESID 66 (R): 0.878 -0.098 ----- ----- -3.372 0.303 RESID 67 (D): -0.997 -0.439 ----- -3.115 ----- -1.133 RESID 68 (A): -3.629 -0.652 ----- -3.332 -3.093 -1.112 RESID 69 (E): -1.113 -0.351 ----- -2.163 -2.897 -0.230 RESID 70 (D): 0.633 -0.251 ----- -2.676 -3.162 0.311 RESID 71 (A): 0.546 -0.927 ----- -3.279 -1.144 0.646 RESID 72 (M): 4.874 -0.678 ----- -1.222 -2.772 0.651 RESID 73 (D): -4.259 -0.173 ----- ----- -3.060 -0.112 RESID 74 (A): -0.029 -0.382 ----- -1.830 -3.180 -0.209 RESID 75 (M): -2.957 0.121 ----- -4.112 ----- 0.548 RESID 76 (D): -1.383 -0.012 ----- -1.329 -2.317 0.054 RESID 77 (G): 2.829 ----- ----- -2.629 ----- 0.191 RESID 78 (A): 1.389 -0.217 ----- -2.501 -3.607 0.281 RESID 79 (V): 1.547 0.274 ----- ----- -4.512 -0.265 RESID 80 (L): 4.366 -0.078 ----- ----- -3.243 0.679 RESID 81 (D): 4.717 -0.107 ----- -4.315 -3.525 0.487 RESID 82 (G): -2.827 ----- ----- -2.122 ----- -0.012 RESID 83 (R): -0.968 0.099 ----- -4.481 -0.930 -0.543 RESID 84 (E): 4.163 -0.858 ----- -2.158 -6.140 0.043 RESID 85 (L): 9.239 -0.598 ----- ----- -5.495 1.400 RESID 86 (R): 0.156 0.126 ----- -2.818 -4.652 -0.848 RESID 87 (V): 2.988 0.079 ----- -3.081 -3.783 1.228 RESID 88 (Q): -0.668 0.335 ----- -2.514 -1.242 -0.357 RESID 89 (M): 2.354 0.035 ----- ----- -3.214 0.044 RESID 90 (A): 1.330 0.407 ----- ----- -3.530 0.521 RESID 91 (R): ----- -0.190 ----- -0.948 -2.303 1.971 RESID 92 (Y): 2.086 ----- ----- ----- -0.821 -0.100 RESID 93 (G): 1.475 ----- ----- -3.119 ----- -0.155 RESID 94 (R): 1.348 -0.016 ----- ----- -1.159 -0.186 RESID 97 (D): 6.596 0.373 ----- ----- -1.781 0.349 RESID 98 (S): 1.708 -0.146 ----- -3.622 ----- -0.264 RESID 99 (H): ----- ----- ----- ----- -2.620 ----- RESID 100 (H): ----- ----- ----- ----- -2.624 -0.126 DATA CS_STAT_INFO N RMS: 3.415 ppm Count: 89 Average Difference: -0.769 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 99 Average Difference: 0.043 +/- 0.424 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: 3.018 ppm Count: 66 Average Difference: 2.819 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 3.207 ppm Count: 75 Average Difference: 2.932 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 91 Average Difference: -0.154 +/- 0.582 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 113.678 2.746 RESID 2 (S): HA 4.388 4.388 4.655 -0.267 RESID 2 (S): CA 55.432 55.432 58.067 -2.635 RESID 2 (S): CB 60.935 60.935 64.542 -3.607 RESID 2 (S): H 8.112 8.112 8.327 -0.215 RESID 3 (Y): N 121.580 121.580 119.035 2.545 RESID 3 (Y): HA 4.637 4.637 4.185 0.452 RESID 3 (Y): CB 35.822 35.822 37.768 -1.946 RESID 3 (Y): H 8.182 8.182 7.435 0.747 RESID 4 (G): N 109.681 109.681 106.626 3.055 RESID 4 (G): CA 42.434 42.434 44.468 -2.034 RESID 4 (G): H 8.361 8.361 8.376 -0.015 RESID 5 (R): N 120.061 120.061 120.848 -0.787 RESID 5 (R): HA 4.579 4.579 4.382 0.197 RESID 5 (R): H 7.950 7.950 8.352 -0.402 RESID 8 (P): HA 4.276 4.276 4.421 -0.145 RESID 8 (P): CA 60.335 60.335 64.513 -4.178 RESID 8 (P): CB 28.836 28.836 31.736 -2.900 RESID 9 (D): N 117.712 117.712 117.769 -0.057 RESID 9 (D): HA 4.547 4.547 4.713 -0.166 RESID 9 (D): CB 36.986 36.986 40.864 -3.878 RESID 9 (D): H 8.479 8.479 7.854 0.625 RESID 10 (V): N 118.590 118.590 115.990 2.600 RESID 10 (V): HA 4.024 4.024 3.953 0.071 RESID 10 (V): CA 60.015 60.015 63.782 -3.767 RESID 10 (V): CB 28.938 28.938 30.565 -1.627 RESID 10 (V): H 7.627 7.627 7.403 0.224 RESID 11 (E): N 122.294 122.294 118.276 4.018 RESID 11 (E): HA 4.043 4.043 4.559 -0.516 RESID 11 (E): CA 55.341 55.341 56.203 -0.862 RESID 11 (E): CB 26.350 26.350 30.468 -4.119 RESID 11 (E): H 8.507 8.507 8.138 0.369 RESID 12 (G): N 107.496 107.496 107.257 0.239 RESID 12 (G): CA 42.239 42.239 45.889 -3.650 RESID 12 (G): H 8.063 8.063 8.106 -0.043 RESID 13 (M): N 118.513 118.513 118.613 -0.100 RESID 13 (M): CB 30.961 30.961 36.154 -5.193 RESID 13 (M): H 7.462 7.462 7.461 0.001 RESID 14 (T): N 119.367 119.367 117.620 1.747 RESID 14 (T): HA 4.524 4.524 4.365 0.159 RESID 14 (T): CB 67.348 67.348 69.555 -2.207 RESID 14 (T): H 9.031 9.031 8.747 0.284 RESID 15 (S): N 123.278 123.278 117.241 6.037 RESID 15 (S): HA 5.230 5.230 5.481 -0.251 RESID 15 (S): CA 56.244 56.244 58.435 -2.191 RESID 15 (S): CB 61.823 61.823 66.378 -4.555 RESID 15 (S): H 9.223 9.223 8.788 0.435 RESID 16 (L): N 123.351 123.351 128.124 -4.773 RESID 16 (L): HA 5.027 5.027 4.894 0.133 RESID 16 (L): CB 40.969 40.969 45.088 -4.119 RESID 16 (L): H 9.396 9.396 8.555 0.841 RESID 17 (K): N 124.202 124.202 127.644 -3.442 RESID 17 (K): HA 4.610 4.610 5.298 -0.688 RESID 17 (K): CB 32.081 32.081 33.581 -1.500 RESID 17 (K): H 9.263 9.263 8.474 0.789 RESID 18 (V): N 130.111 130.111 123.522 6.589 RESID 18 (V): HA 4.755 4.755 4.820 -0.065 RESID 18 (V): CB 30.590 30.590 34.821 -4.231 RESID 18 (V): H 9.247 9.247 7.991 1.256 RESID 19 (D): N 125.168 125.168 124.599 0.569 RESID 19 (D): HA 5.220 5.220 4.846 0.374 RESID 19 (D): CA 50.511 50.511 51.968 -1.458 RESID 19 (D): CB 42.315 42.315 43.894 -1.579 RESID 19 (D): H 9.269 9.269 9.151 0.118 RESID 20 (N): N 112.069 112.069 118.388 -6.319 RESID 20 (N): HA 4.533 4.533 4.405 0.128 RESID 20 (N): CB 34.471 34.471 37.667 -3.196 RESID 20 (N): H 8.434 8.434 8.707 -0.273 RESID 21 (L): N 115.213 115.213 118.250 -3.037 RESID 21 (L): HA 4.361 4.361 4.971 -0.610 RESID 21 (L): CB 40.669 40.669 44.869 -4.200 RESID 21 (L): H 7.446 7.446 7.587 -0.141 RESID 22 (T): N 111.646 111.646 110.808 0.838 RESID 22 (T): HA 4.358 4.358 4.527 -0.169 RESID 22 (T): CA 57.847 57.847 60.577 -2.730 RESID 22 (T): CB 67.874 67.874 70.012 -2.138 RESID 22 (T): H 8.341 8.341 8.013 0.328 RESID 23 (Y): N 121.961 121.961 115.645 6.316 RESID 23 (Y): HA 4.332 4.332 4.603 -0.271 RESID 23 (Y): CA 56.013 56.013 58.794 -2.781 RESID 23 (Y): CB 34.030 34.030 37.601 -3.571 RESID 23 (Y): H 8.574 8.574 8.529 0.045 RESID 24 (R): N 115.017 115.017 115.984 -0.967 RESID 24 (R): HA 4.243 4.243 4.532 -0.289 RESID 24 (R): CA 52.918 52.918 54.754 -1.836 RESID 24 (R): CB 27.167 27.167 31.718 -4.551 RESID 24 (R): H 7.306 7.306 7.323 -0.017 RESID 25 (T): N 119.202 119.202 117.792 1.410 RESID 25 (T): HA 4.028 4.028 4.155 -0.127 RESID 25 (T): CA 62.017 62.017 64.730 -2.713 RESID 25 (T): CB 65.531 65.531 69.437 -3.906 RESID 25 (T): H 7.336 7.336 7.495 -0.159 RESID 26 (S): N 124.278 124.278 115.363 8.915 RESID 26 (S): HA 4.844 4.844 4.937 -0.093 RESID 26 (S): CA 52.638 52.638 55.512 -2.874 RESID 26 (S): CB 61.560 61.560 65.595 -4.035 RESID 26 (S): H 8.341 8.341 8.043 0.298 RESID 27 (P): HA 4.013 4.013 4.348 -0.335 RESID 27 (P): CA 62.775 62.775 65.204 -2.429 RESID 28 (D): N 115.653 115.653 116.906 -1.253 RESID 28 (D): HA 4.374 4.374 4.543 -0.169 RESID 28 (D): CA 54.447 54.447 57.384 -2.937 RESID 28 (D): CB 38.036 38.036 40.891 -2.855 RESID 28 (D): H 8.012 8.012 8.649 -0.637 RESID 29 (T): N 118.138 118.138 115.083 3.055 RESID 29 (T): HA 3.902 3.902 4.097 -0.195 RESID 29 (T): CA 62.742 62.742 65.905 -3.163 RESID 29 (T): CB 65.388 65.388 68.455 -3.067 RESID 29 (T): H 7.772 7.772 7.441 0.331 RESID 30 (L): N 118.852 118.852 122.036 -3.184 RESID 30 (L): HA 4.048 4.048 4.277 -0.229 RESID 30 (L): CA 54.961 54.961 57.757 -2.796 RESID 30 (L): CB 39.534 39.534 41.354 -1.820 RESID 30 (L): H 7.434 7.434 7.763 -0.329 RESID 31 (R): N 119.106 119.106 118.794 0.312 RESID 31 (R): HA 3.628 3.628 4.068 -0.440 RESID 31 (R): CA 57.985 57.985 58.800 -0.815 RESID 31 (R): H 8.563 8.563 8.025 0.538 RESID 32 (R): N 115.807 115.807 118.759 -2.952 RESID 32 (R): HA 4.056 4.056 4.301 -0.245 RESID 32 (R): CA 56.295 56.295 58.849 -2.554 RESID 32 (R): CB 27.358 27.358 30.662 -3.304 RESID 32 (R): H 7.780 7.780 7.799 -0.019 RESID 33 (V): N 115.238 115.238 116.215 -0.977 RESID 33 (V): HA 3.909 3.909 3.781 0.128 RESID 33 (V): CA 62.241 62.241 65.692 -3.450 RESID 33 (V): CB 29.263 29.263 31.791 -2.528 RESID 33 (V): H 7.778 7.778 8.501 -0.723 RESID 34 (F): N 116.326 116.326 116.686 -0.360 RESID 34 (F): HA 4.502 4.502 4.896 -0.394 RESID 34 (F): CB 36.139 36.139 40.568 -4.429 RESID 34 (F): H 8.256 8.256 7.708 0.548 RESID 35 (E): N 119.225 119.225 121.938 -2.713 RESID 35 (E): HA 5.062 5.062 4.152 0.910 RESID 35 (E): CA 54.671 54.671 59.794 -5.123 RESID 35 (E): CB 25.902 25.902 29.316 -3.414 RESID 35 (E): H 8.619 8.619 8.135 0.484 RESID 36 (K): N 118.414 118.414 117.952 0.462 RESID 36 (K): HA 3.886 3.886 4.172 -0.286 RESID 36 (K): CA 55.130 55.130 58.316 -3.187 RESID 36 (K): CB 28.962 28.962 31.847 -2.885 RESID 36 (K): H 6.870 6.870 7.759 -0.889 RESID 37 (Y): N 115.035 115.035 119.154 -4.119 RESID 37 (Y): HA 4.310 4.310 4.351 -0.041 RESID 37 (Y): CA 55.763 55.763 59.687 -3.924 RESID 37 (Y): CB 36.453 36.453 39.092 -2.639 RESID 37 (Y): H 7.619 7.619 7.937 -0.318 RESID 38 (G): N 104.721 104.721 106.690 -1.969 RESID 38 (G): CA 41.382 41.382 45.458 -4.076 RESID 38 (G): H 7.363 7.363 8.004 -0.641 RESID 39 (R): N 115.782 115.782 120.246 -4.464 RESID 39 (R): HA 4.378 4.378 4.730 -0.352 RESID 39 (R): CA 54.444 54.444 54.981 -0.537 RESID 39 (R): H 7.996 7.996 7.996 -0.000 RESID 40 (V): N 130.211 130.211 119.628 10.583 RESID 40 (V): HA 3.646 3.646 2.584 1.062 RESID 40 (V): CA 59.296 59.296 63.368 -4.072 RESID 40 (V): CB 30.160 30.160 31.449 -1.289 RESID 40 (V): H 8.862 8.862 8.579 0.283 RESID 41 (G): N 115.326 115.326 107.514 7.812 RESID 41 (G): CA 42.700 42.700 46.079 -3.379 RESID 41 (G): H 9.073 9.073 8.286 0.787 RESID 42 (D): N 115.706 115.706 120.163 -4.457 RESID 42 (D): HA 4.693 4.693 4.963 -0.270 RESID 42 (D): CB 41.207 41.207 43.954 -2.747 RESID 42 (D): H 7.353 7.353 7.973 -0.620 RESID 43 (V): N 122.699 122.699 121.440 1.259 RESID 43 (V): HA 4.691 4.691 4.288 0.403 RESID 43 (V): CB 31.847 31.847 33.598 -1.751 RESID 43 (V): H 7.451 7.451 8.467 -1.016 RESID 44 (Y): N 126.254 126.254 128.060 -1.806 RESID 44 (Y): HA 5.095 5.095 4.652 0.443 RESID 44 (Y): CA 52.512 52.512 57.687 -5.175 RESID 44 (Y): H 9.156 9.156 7.922 1.234 RESID 45 (I): N 129.723 129.723 121.069 8.654 RESID 45 (I): HA 4.280 4.280 4.227 0.053 RESID 45 (I): CB 35.778 35.778 40.452 -4.674 RESID 45 (I): H 8.201 8.201 7.315 0.886 RESID 46 (P): HA 3.705 3.705 4.278 -0.573 RESID 46 (P): CA 59.668 59.668 63.054 -3.386 RESID 47 (R): N 119.862 119.862 117.470 2.392 RESID 47 (R): HA 4.642 4.642 3.986 0.656 RESID 47 (R): CB 29.579 29.579 29.527 0.052 RESID 47 (R): H 8.340 8.340 7.789 0.551 RESID 48 (D): N 123.986 123.986 117.533 6.453 RESID 48 (D): HA 4.380 4.380 4.719 -0.339 RESID 48 (D): CA 52.101 52.101 53.292 -1.191 RESID 48 (D): CB 40.610 40.610 43.102 -2.492 RESID 48 (D): H 8.681 8.681 7.901 0.780 RESID 49 (R): N 126.275 126.275 124.927 1.348 RESID 49 (R): HA 3.812 3.812 4.054 -0.242 RESID 49 (R): CA 55.307 55.307 57.176 -1.869 RESID 49 (R): CB 27.169 27.169 29.007 -1.838 RESID 49 (R): H 8.738 8.738 8.583 0.155 RESID 50 (Y): N 117.791 117.791 116.348 1.443 RESID 50 (Y): HA 4.596 4.596 4.763 -0.167 RESID 50 (Y): CB 35.574 35.574 40.279 -4.705 RESID 50 (Y): H 8.523 8.523 8.595 -0.072 RESID 51 (T): N 110.505 110.505 108.797 1.708 RESID 51 (T): HA 4.235 4.235 4.543 -0.308 RESID 51 (T): CA 59.228 59.228 61.757 -2.529 RESID 51 (T): CB 67.318 67.318 71.125 -3.807 RESID 51 (T): H 9.066 9.066 8.107 0.959 RESID 52 (K): N 113.729 113.729 119.164 -5.435 RESID 52 (K): HA 3.931 3.931 3.868 0.063 RESID 52 (K): CA 54.646 54.646 57.768 -3.122 RESID 52 (K): H 7.860 7.860 7.892 -0.032 RESID 53 (E): N 119.127 119.127 117.319 1.808 RESID 53 (E): HA 4.340 4.340 4.220 0.120 RESID 53 (E): CA 53.567 53.567 57.992 -4.425 RESID 53 (E): H 7.721 7.721 7.995 -0.274 RESID 54 (S): N 116.299 116.299 116.563 -0.264 RESID 54 (S): HA 4.333 4.333 4.550 -0.217 RESID 54 (S): CB 61.019 61.019 62.258 -1.239 RESID 54 (S): H 8.654 8.654 8.396 0.258 RESID 55 (R): N 121.221 121.221 121.894 -0.673 RESID 55 (R): HA 4.133 4.133 3.977 0.156 RESID 55 (R): CA 55.375 55.375 57.562 -2.187 RESID 55 (R): CB 28.161 28.161 30.130 -1.969 RESID 55 (R): H 8.012 8.012 7.534 0.478 RESID 56 (G): N 106.752 106.752 105.788 0.964 RESID 56 (G): CA 42.905 42.905 45.455 -2.550 RESID 56 (G): H 8.405 8.405 8.708 -0.303 RESID 57 (F): N 112.983 112.983 115.983 -3.000 RESID 57 (F): HA 5.596 5.596 4.962 0.634 RESID 57 (F): CA 51.481 51.481 55.355 -3.874 RESID 57 (F): CB 39.229 39.229 40.425 -1.196 RESID 57 (F): H 6.914 6.914 7.317 -0.403 RESID 58 (A): N 118.236 118.236 119.737 -1.501 RESID 58 (A): HA 4.767 4.767 4.202 0.565 RESID 58 (A): CA 46.720 46.720 51.465 -4.745 RESID 58 (A): CB 23.251 23.251 21.804 1.447 RESID 58 (A): H 8.821 8.821 8.157 0.664 RESID 59 (F): N 115.842 115.842 119.524 -3.682 RESID 59 (F): HA 5.701 5.701 4.948 0.753 RESID 59 (F): CA 53.534 53.534 55.937 -2.403 RESID 59 (F): H 8.991 8.991 8.715 0.276 RESID 60 (V): N 122.916 122.916 124.744 -1.828 RESID 60 (V): HA 4.254 4.254 3.939 0.315 RESID 60 (V): CA 58.598 58.598 63.557 -4.959 RESID 60 (V): CB 30.714 30.714 32.313 -1.599 RESID 60 (V): H 8.625 8.625 7.835 0.790 RESID 61 (R): N 124.385 124.385 124.482 -0.097 RESID 61 (R): HA 5.411 5.411 4.952 0.459 RESID 61 (R): CA 50.673 50.673 54.815 -4.142 RESID 61 (R): CB 29.124 29.124 32.422 -3.298 RESID 61 (R): H 8.780 8.780 8.392 0.388 RESID 62 (F): N 122.679 122.679 124.400 -1.721 RESID 62 (F): HA 4.851 4.851 4.350 0.501 RESID 62 (F): CA 54.520 54.520 58.441 -3.921 RESID 62 (F): CB 39.441 39.441 40.235 -0.794 RESID 62 (F): H 9.251 9.251 8.331 0.920 RESID 63 (H): N 119.799 119.799 114.974 4.825 RESID 63 (H): HA 4.359 4.359 5.280 -0.921 RESID 63 (H): CA 56.936 56.936 55.721 1.216 RESID 63 (H): CB 27.011 27.011 31.678 -4.667 RESID 63 (H): H 8.022 8.022 8.992 -0.970 RESID 64 (D): N 119.751 119.751 118.454 1.297 RESID 64 (D): HA 5.055 5.055 5.039 0.016 RESID 64 (D): CA 50.044 50.044 52.821 -2.777 RESID 64 (D): CB 40.993 40.993 42.991 -1.998 RESID 64 (D): H 9.140 9.140 7.998 1.142 RESID 65 (K): N 127.656 127.656 126.479 1.177 RESID 65 (K): HA 3.840 3.840 4.001 -0.161 RESID 65 (K): CA 56.957 56.957 58.775 -1.818 RESID 65 (K): CB 30.072 30.072 32.404 -2.332 RESID 65 (K): H 8.779 8.779 8.894 -0.115 RESID 66 (R): N 118.552 118.552 118.209 0.343 RESID 66 (R): HA 4.068 4.068 4.157 -0.089 RESID 66 (R): CB 26.514 26.514 30.007 -3.493 RESID 66 (R): H 8.598 8.598 8.489 0.109 RESID 67 (D): N 119.596 119.596 120.368 -0.772 RESID 67 (D): HA 4.203 4.203 4.580 -0.377 RESID 67 (D): CA 53.955 53.955 56.997 -3.042 RESID 67 (D): H 7.079 7.079 8.072 -0.993 RESID 68 (A): N 119.561 119.561 123.416 -3.855 RESID 68 (A): HA 2.896 2.896 3.490 -0.594 RESID 68 (A): CA 51.522 51.522 54.774 -3.252 RESID 68 (A): CB 15.355 15.355 18.394 -3.039 RESID 68 (A): H 6.810 6.810 7.894 -1.084 RESID 69 (E): N 117.453 117.453 118.562 -1.109 RESID 69 (E): HA 3.648 3.648 4.004 -0.356 RESID 69 (E): CA 56.927 56.927 59.074 -2.147 RESID 69 (E): CB 26.724 26.724 29.610 -2.886 RESID 69 (E): H 8.008 8.008 8.269 -0.261 RESID 70 (D): N 120.370 120.370 119.744 0.626 RESID 70 (D): HA 4.268 4.268 4.515 -0.247 RESID 70 (D): CA 54.239 54.239 56.868 -2.629 RESID 70 (D): CB 37.290 37.290 40.418 -3.128 RESID 70 (D): H 8.008 8.008 7.662 0.346 RESID 71 (A): N 122.195 122.195 121.665 0.530 RESID 71 (A): HA 2.827 2.827 3.817 -0.990 RESID 71 (A): CA 51.472 51.472 54.771 -3.299 RESID 71 (A): CB 16.928 16.928 18.048 -1.120 RESID 71 (A): H 8.123 8.123 7.541 0.582 RESID 72 (M): N 118.587 118.587 113.846 4.741 RESID 72 (M): HA 3.644 3.644 4.351 -0.707 RESID 72 (M): CA 57.019 57.019 58.302 -1.283 RESID 72 (M): CB 30.002 30.002 32.784 -2.782 RESID 72 (M): H 8.303 8.303 7.692 0.611 RESID 73 (D): N 116.865 116.865 120.958 -4.093 RESID 73 (D): HA 4.319 4.319 4.485 -0.166 RESID 73 (D): CB 37.919 37.919 40.939 -3.020 RESID 73 (D): H 7.696 7.696 7.817 -0.121 RESID 74 (A): N 118.013 118.013 118.249 -0.236 RESID 74 (A): HA 4.112 4.112 4.518 -0.406 RESID 74 (A): CA 51.058 51.058 52.708 -1.650 RESID 74 (A): CB 17.366 17.366 20.699 -3.333 RESID 74 (A): H 7.298 7.298 7.451 -0.153 RESID 75 (M): N 112.292 112.292 114.857 -2.565 RESID 75 (M): HA 4.729 4.729 4.598 0.131 RESID 75 (M): CA 50.438 50.438 54.765 -4.327 RESID 75 (M): H 8.041 8.041 7.465 0.576 RESID 76 (D): N 119.960 119.960 120.961 -1.001 RESID 76 (D): HA 4.390 4.390 4.439 -0.049 RESID 76 (D): CA 54.835 54.835 56.103 -1.268 RESID 76 (D): CB 38.427 38.427 40.939 -2.512 RESID 76 (D): H 7.800 7.800 7.759 0.041 RESID 77 (G): N 117.720 117.720 114.720 3.000 RESID 77 (G): CA 42.772 42.772 45.391 -2.619 RESID 77 (G): H 8.604 8.604 8.450 0.154 RESID 78 (A): N 123.735 123.735 122.315 1.420 RESID 78 (A): HA 4.303 4.303 4.503 -0.200 RESID 78 (A): CA 49.091 49.091 51.810 -2.719 RESID 78 (A): CB 17.192 17.192 20.491 -3.299 RESID 78 (A): H 7.912 7.912 7.613 0.299 RESID 79 (V): N 118.725 118.725 115.238 3.487 RESID 79 (V): HA 4.627 4.627 4.389 0.238 RESID 79 (V): CB 29.698 29.698 34.388 -4.689 RESID 79 (V): H 8.068 8.068 8.102 -0.034 RESID 80 (L): N 129.443 129.443 126.653 2.790 RESID 80 (L): HA 4.550 4.550 4.546 0.004 RESID 80 (L): CB 42.418 42.418 42.695 -0.277 RESID 80 (L): H 8.889 8.889 8.347 0.542 RESID 81 (D): N 129.558 129.558 116.451 13.107 RESID 81 (D): HA 4.227 4.227 4.821 -0.594 RESID 81 (D): CA 52.030 52.030 54.686 -2.656 RESID 81 (D): CB 37.032 37.032 42.235 -5.203 RESID 81 (D): H 9.425 9.425 8.552 0.873 RESID 82 (G): N 100.653 100.653 107.418 -6.765 RESID 82 (G): CA 42.597 42.597 44.995 -2.398 RESID 82 (G): H 8.005 8.005 8.268 -0.263 RESID 83 (R): N 120.115 120.115 120.447 -0.332 RESID 83 (R): HA 4.543 4.543 4.643 -0.100 RESID 83 (R): CA 51.375 51.375 55.109 -3.734 RESID 83 (R): CB 30.333 30.333 31.369 -1.036 RESID 83 (R): H 7.494 7.494 8.091 -0.597 RESID 84 (E): N 121.248 121.248 118.104 3.144 RESID 84 (E): HA 4.301 4.301 5.371 -1.070 RESID 84 (E): CA 53.137 53.137 55.069 -1.932 RESID 84 (E): CB 26.935 26.935 32.981 -6.046 RESID 84 (E): H 8.349 8.349 8.357 -0.008 RESID 85 (L): N 128.085 128.085 117.895 10.190 RESID 85 (L): HA 4.557 4.557 5.311 -0.754 RESID 85 (L): CB 40.575 40.575 45.978 -5.403 RESID 85 (L): H 9.361 9.361 7.966 1.395 RESID 86 (R): N 121.116 121.116 120.036 1.080 RESID 86 (R): HA 5.165 5.165 5.104 0.061 RESID 86 (R): CA 51.312 51.312 53.985 -2.673 RESID 86 (R): CB 29.376 29.376 34.324 -4.948 RESID 86 (R): H 7.484 7.484 8.615 -1.131 RESID 87 (V): N 126.175 126.175 122.900 3.275 RESID 87 (V): HA 5.013 5.013 4.960 0.053 RESID 87 (V): CA 58.310 58.310 61.457 -3.147 RESID 87 (V): CB 31.333 31.333 35.134 -3.801 RESID 87 (V): H 9.376 9.376 8.194 1.182 RESID 88 (Q): N 122.141 122.141 122.907 -0.766 RESID 88 (Q): HA 4.979 4.979 4.681 0.298 RESID 88 (Q): CA 50.631 50.631 53.141 -2.510 RESID 88 (Q): CB 30.515 30.515 31.795 -1.280 RESID 88 (Q): H 8.496 8.496 8.833 -0.337 RESID 89 (M): N 121.805 121.805 119.383 2.422 RESID 89 (M): HA 4.597 4.597 4.675 -0.078 RESID 89 (M): CB 28.654 28.654 31.963 -3.309 RESID 89 (M): H 8.738 8.738 8.622 0.116 RESID 90 (A): N 127.625 127.625 126.408 1.217 RESID 90 (A): HA 4.595 4.595 4.270 0.325 RESID 90 (A): CB 16.432 16.432 19.896 -3.464 RESID 90 (A): H 8.643 8.643 8.144 0.499 RESID 91 (R): HA 4.200 4.200 4.436 -0.236 RESID 91 (R): CA 54.040 54.040 56.040 -2.000 RESID 91 (R): CB 28.411 28.411 30.836 -2.425 RESID 91 (R): H 10.211 10.211 8.507 1.704 RESID 92 (Y): N 120.061 120.061 118.265 1.796 RESID 92 (Y): CB 36.766 36.766 39.989 -3.223 RESID 92 (Y): H 8.170 8.170 7.485 0.685 RESID 93 (G): N 109.723 109.723 107.872 1.851 RESID 93 (G): CA 41.898 41.898 45.132 -3.234 RESID 93 (G): H 8.318 8.318 8.887 -0.569 RESID 94 (R): N 120.983 120.983 118.096 2.887 RESID 94 (R): HA 4.207 4.207 4.717 -0.510 RESID 94 (R): CB 28.149 28.149 30.884 -2.735 RESID 94 (R): H 8.049 8.049 7.864 0.185 RESID 97 (D): N 119.731 119.731 117.752 1.979 RESID 97 (D): HA 4.504 4.504 4.845 -0.341 RESID 97 (D): CB 38.288 38.288 43.531 -5.243 RESID 97 (D): H 8.189 8.189 7.681 0.508 RESID 98 (S): N 115.957 115.957 117.963 -2.006 RESID 98 (S): HA 4.292 4.292 4.607 -0.315 RESID 98 (S): CA 55.578 55.578 58.032 -2.454 RESID 98 (S): H 8.071 8.071 8.951 -0.880 RESID 99 (H): CB 26.829 26.829 27.527 -0.698 RESID 100 (H): CB 26.620 26.620 30.338 -3.718 RESID 100 (H): H 8.293 8.293 8.621 -0.328 N HA C CA CB H RESID 3 (Y): 2.545 0.452 ----- ----- -1.946 0.747 RESID 4 (G): 3.055 ----- ----- -2.034 ----- -0.015 RESID 5 (R): -0.787 0.197 ----- ----- ----- -0.402 RESID 8 (P): ----- -0.145 ----- -4.178 -2.900 ----- RESID 9 (D): -0.057 -0.166 ----- ----- -3.878 0.625 RESID 10 (V): 2.600 0.071 ----- -3.767 -1.627 0.224 RESID 11 (E): 4.018 -0.516 ----- -0.862 -4.119 0.369 RESID 12 (G): 0.239 ----- ----- -3.650 ----- -0.043 RESID 13 (M): -0.100 ----- ----- ----- -5.193 0.001 RESID 14 (T): 1.747 0.159 ----- ----- -2.207 0.284 RESID 15 (S): 6.037 -0.251 ----- -2.191 -4.555 0.435 RESID 16 (L): -4.773 0.133 ----- ----- -4.119 0.841 RESID 17 (K): -3.442 -0.688 ----- ----- -1.500 0.789 RESID 18 (V): 6.589 -0.065 ----- ----- -4.231 1.256 RESID 19 (D): 0.569 0.374 ----- -1.458 -1.579 0.118 RESID 20 (N): -6.319 0.128 ----- ----- -3.196 -0.273 RESID 21 (L): -3.037 -0.610 ----- ----- -4.200 -0.141 RESID 22 (T): 0.838 -0.169 ----- -2.730 -2.138 0.328 RESID 23 (Y): 6.316 -0.271 ----- -2.781 -3.571 0.045 RESID 24 (R): -0.967 -0.289 ----- -1.836 -4.551 -0.017 RESID 25 (T): 1.410 -0.127 ----- -2.713 -3.906 -0.159 RESID 26 (S): 8.915 -0.093 ----- -2.874 -4.035 0.298 RESID 27 (P): ----- -0.335 ----- -2.429 ----- ----- RESID 28 (D): -1.253 -0.169 ----- -2.937 -2.855 -0.637 RESID 29 (T): 3.055 -0.195 ----- -3.163 -3.067 0.331 RESID 30 (L): -3.184 -0.229 ----- -2.796 -1.820 -0.329 RESID 31 (R): 0.312 -0.440 ----- -0.815 ----- 0.538 RESID 32 (R): -2.952 -0.245 ----- -2.554 -3.304 -0.019 RESID 33 (V): -0.977 0.128 ----- -3.450 -2.528 -0.723 RESID 34 (F): -0.360 -0.394 ----- ----- -4.429 0.548 RESID 35 (E): -2.713 0.910 ----- -5.123 -3.414 0.484 RESID 36 (K): 0.462 -0.286 ----- -3.187 -2.885 -0.889 RESID 37 (Y): -4.119 -0.041 ----- -3.924 -2.639 -0.318 RESID 38 (G): -1.969 ----- ----- -4.076 ----- -0.641 RESID 39 (R): -4.464 -0.352 ----- -0.537 ----- -0.000 RESID 40 (V): 10.583 1.062 ----- -4.072 -1.289 0.283 RESID 41 (G): 7.812 ----- ----- -3.379 ----- 0.787 RESID 42 (D): -4.457 -0.270 ----- ----- -2.747 -0.620 RESID 43 (V): 1.259 0.403 ----- ----- -1.751 -1.016 RESID 44 (Y): -1.806 0.443 ----- -5.175 ----- 1.234 RESID 45 (I): 8.654 0.053 ----- ----- -4.674 0.886 RESID 46 (P): ----- -0.573 ----- -3.386 ----- ----- RESID 47 (R): 2.392 0.656 ----- ----- 0.052 0.551 RESID 48 (D): 6.453 -0.339 ----- -1.191 -2.492 0.780 RESID 49 (R): 1.348 -0.242 ----- -1.869 -1.838 0.155 RESID 50 (Y): 1.443 -0.167 ----- ----- -4.705 -0.072 RESID 51 (T): 1.708 -0.308 ----- -2.529 -3.807 0.959 RESID 52 (K): -5.435 0.063 ----- -3.122 ----- -0.032 RESID 53 (E): 1.808 0.120 ----- -4.425 ----- -0.274 RESID 54 (S): -0.264 -0.217 ----- ----- -1.239 0.258 RESID 55 (R): -0.673 0.156 ----- -2.187 -1.969 0.478 RESID 56 (G): 0.964 ----- ----- -2.550 ----- -0.303 RESID 57 (F): -3.000 0.634 ----- -3.874 -1.196 -0.403 RESID 58 (A): -1.501 0.565 ----- -4.745 1.447 0.664 RESID 59 (F): -3.682 0.753 ----- -2.403 ----- 0.276 RESID 60 (V): -1.828 0.315 ----- -4.959 -1.599 0.790 RESID 61 (R): -0.097 0.459 ----- -4.142 -3.298 0.388 RESID 62 (F): -1.721 0.501 ----- -3.921 -0.794 0.920 RESID 63 (H): 4.825 -0.921 ----- 1.216 -4.667 -0.970 RESID 64 (D): 1.297 0.016 ----- -2.777 -1.998 1.142 RESID 65 (K): 1.177 -0.161 ----- -1.818 -2.332 -0.115 RESID 66 (R): 0.343 -0.089 ----- ----- -3.493 0.109 RESID 67 (D): -0.772 -0.377 ----- -3.042 ----- -0.993 RESID 68 (A): -3.855 -0.594 ----- -3.252 -3.039 -1.084 RESID 69 (E): -1.109 -0.356 ----- -2.147 -2.886 -0.261 RESID 70 (D): 0.626 -0.247 ----- -2.629 -3.128 0.346 RESID 71 (A): 0.530 -0.990 ----- -3.299 -1.120 0.582 RESID 72 (M): 4.741 -0.707 ----- -1.283 -2.782 0.611 RESID 73 (D): -4.093 -0.166 ----- ----- -3.020 -0.121 RESID 74 (A): -0.236 -0.406 ----- -1.650 -3.333 -0.153 RESID 75 (M): -2.565 0.131 ----- -4.327 ----- 0.576 RESID 76 (D): -1.001 -0.049 ----- -1.268 -2.512 0.041 RESID 77 (G): 3.000 ----- ----- -2.619 ----- 0.154 RESID 78 (A): 1.420 -0.200 ----- -2.719 -3.299 0.299 RESID 79 (V): 3.487 0.238 ----- ----- -4.689 -0.034 RESID 80 (L): 2.790 0.004 ----- ----- -0.277 0.542 RESID 81 (D): 13.107 -0.594 ----- -2.656 -5.203 0.873 RESID 82 (G): -6.765 ----- ----- -2.398 ----- -0.263 RESID 83 (R): -0.332 -0.100 ----- -3.734 -1.036 -0.597 RESID 84 (E): 3.144 -1.070 ----- -1.932 -6.046 -0.008 RESID 85 (L): 10.190 -0.754 ----- ----- -5.403 1.395 RESID 86 (R): 1.080 0.061 ----- -2.673 -4.948 -1.131 RESID 87 (V): 3.275 0.053 ----- -3.147 -3.801 1.182 RESID 88 (Q): -0.766 0.298 ----- -2.510 -1.280 -0.337 RESID 89 (M): 2.422 -0.078 ----- ----- -3.309 0.116 RESID 90 (A): 1.217 0.325 ----- ----- -3.464 0.499 RESID 91 (R): ----- -0.236 ----- -2.000 -2.425 1.704 RESID 92 (Y): 1.796 ----- ----- ----- -3.223 0.685 RESID 93 (G): 1.851 ----- ----- -3.234 ----- -0.569 RESID 94 (R): 2.887 -0.510 ----- ----- -2.735 0.185 RESID 97 (D): 1.979 -0.341 ----- ----- -5.243 0.508 RESID 98 (S): -2.006 -0.315 ----- -2.454 ----- -0.880 RESID 99 (H): ----- ----- ----- ----- -0.698 ----- RESID 100 (H): ----- ----- ----- ----- -3.718 -0.328 DATA CS_STAT_INFO N RMS: 3.828 ppm Count: 89 Average Difference: -0.827 +/- 3.759 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 99 Average Difference: 0.077 +/- 0.407 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: 3.027 ppm Count: 66 Average Difference: 2.803 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 3.265 ppm Count: 75 Average Difference: 2.947 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 91 Average Difference: -0.152 +/- 0.599 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 115.997 0.427 RESID 2 (S): HA 4.388 4.388 4.826 -0.438 RESID 2 (S): CA 55.432 55.432 57.662 -2.230 RESID 2 (S): CB 60.935 60.935 64.834 -3.899 RESID 2 (S): H 8.112 8.112 8.041 0.071 RESID 3 (Y): N 121.580 121.580 118.693 2.887 RESID 3 (Y): HA 4.637 4.637 4.920 -0.283 RESID 3 (Y): CB 35.822 35.822 39.725 -3.903 RESID 3 (Y): H 8.182 8.182 8.493 -0.311 RESID 4 (G): N 109.681 109.681 108.721 0.960 RESID 4 (G): CA 42.434 42.434 45.223 -2.789 RESID 4 (G): H 8.361 8.361 8.454 -0.093 RESID 5 (R): N 120.061 120.061 120.865 -0.804 RESID 5 (R): HA 4.579 4.579 4.315 0.264 RESID 5 (R): H 7.950 7.950 8.333 -0.383 RESID 8 (P): HA 4.276 4.276 4.413 -0.137 RESID 8 (P): CA 60.335 60.335 62.931 -2.596 RESID 8 (P): CB 28.836 28.836 32.480 -3.644 RESID 9 (D): N 117.712 117.712 115.502 2.210 RESID 9 (D): HA 4.547 4.547 4.239 0.308 RESID 9 (D): CB 36.986 36.986 39.825 -2.840 RESID 9 (D): H 8.479 8.479 8.669 -0.190 RESID 10 (V): N 118.590 118.590 119.606 -1.016 RESID 10 (V): HA 4.024 4.024 3.838 0.186 RESID 10 (V): CA 60.015 60.015 65.111 -5.096 RESID 10 (V): CB 28.938 28.938 32.219 -3.281 RESID 10 (V): H 7.627 7.627 7.997 -0.370 RESID 11 (E): N 122.294 122.294 119.168 3.126 RESID 11 (E): HA 4.043 4.043 4.240 -0.197 RESID 11 (E): CA 55.341 55.341 57.439 -2.098 RESID 11 (E): CB 26.350 26.350 29.312 -2.962 RESID 11 (E): H 8.507 8.507 8.706 -0.199 RESID 12 (G): N 107.496 107.496 106.473 1.023 RESID 12 (G): CA 42.239 42.239 45.333 -3.094 RESID 12 (G): H 8.063 8.063 8.040 0.023 RESID 13 (M): N 118.513 118.513 118.735 -0.222 RESID 13 (M): CB 30.961 30.961 36.345 -5.384 RESID 13 (M): H 7.462 7.462 7.552 -0.090 RESID 14 (T): N 119.367 119.367 114.976 4.391 RESID 14 (T): HA 4.524 4.524 4.433 0.091 RESID 14 (T): CB 67.348 67.348 69.726 -2.378 RESID 14 (T): H 9.031 9.031 8.599 0.432 RESID 15 (S): N 123.278 123.278 116.437 6.841 RESID 15 (S): HA 5.230 5.230 5.209 0.021 RESID 15 (S): CA 56.244 56.244 57.536 -1.292 RESID 15 (S): CB 61.823 61.823 66.162 -4.339 RESID 15 (S): H 9.223 9.223 8.569 0.654 RESID 16 (L): N 123.351 123.351 127.493 -4.142 RESID 16 (L): HA 5.027 5.027 4.854 0.173 RESID 16 (L): CB 40.969 40.969 44.958 -3.989 RESID 16 (L): H 9.396 9.396 8.525 0.871 RESID 17 (K): N 124.202 124.202 127.032 -2.830 RESID 17 (K): HA 4.610 4.610 5.314 -0.704 RESID 17 (K): CB 32.081 32.081 33.551 -1.470 RESID 17 (K): H 9.263 9.263 8.375 0.888 RESID 18 (V): N 130.111 130.111 122.233 7.878 RESID 18 (V): HA 4.755 4.755 4.763 -0.008 RESID 18 (V): CB 30.590 30.590 34.607 -4.017 RESID 18 (V): H 9.247 9.247 7.957 1.290 RESID 19 (D): N 125.168 125.168 123.963 1.205 RESID 19 (D): HA 5.220 5.220 4.865 0.355 RESID 19 (D): CA 50.511 50.511 52.386 -1.875 RESID 19 (D): CB 42.315 42.315 44.166 -1.851 RESID 19 (D): H 9.269 9.269 9.026 0.243 RESID 20 (N): N 112.069 112.069 114.630 -2.561 RESID 20 (N): HA 4.533 4.533 4.353 0.180 RESID 20 (N): CB 34.471 34.471 38.215 -3.744 RESID 20 (N): H 8.434 8.434 8.804 -0.370 RESID 21 (L): N 115.213 115.213 113.285 1.928 RESID 21 (L): HA 4.361 4.361 4.464 -0.103 RESID 21 (L): CB 40.669 40.669 42.602 -1.933 RESID 21 (L): H 7.446 7.446 7.724 -0.278 RESID 22 (T): N 111.646 111.646 110.489 1.157 RESID 22 (T): HA 4.358 4.358 4.426 -0.068 RESID 22 (T): CA 57.847 57.847 61.229 -3.382 RESID 22 (T): CB 67.874 67.874 69.839 -1.965 RESID 22 (T): H 8.341 8.341 8.056 0.285 RESID 23 (Y): N 121.961 121.961 115.034 6.927 RESID 23 (Y): HA 4.332 4.332 4.678 -0.346 RESID 23 (Y): CA 56.013 56.013 58.527 -2.514 RESID 23 (Y): CB 34.030 34.030 37.803 -3.773 RESID 23 (Y): H 8.574 8.574 8.526 0.048 RESID 24 (R): N 115.017 115.017 117.065 -2.048 RESID 24 (R): HA 4.243 4.243 4.468 -0.225 RESID 24 (R): CA 52.918 52.918 55.023 -2.105 RESID 24 (R): CB 27.167 27.167 31.663 -4.496 RESID 24 (R): H 7.306 7.306 7.403 -0.097 RESID 25 (T): N 119.202 119.202 117.206 1.996 RESID 25 (T): HA 4.028 4.028 4.335 -0.307 RESID 25 (T): CA 62.017 62.017 63.493 -1.476 RESID 25 (T): CB 65.531 65.531 69.566 -4.035 RESID 25 (T): H 7.336 7.336 7.718 -0.382 RESID 26 (S): N 124.278 124.278 116.090 8.188 RESID 26 (S): HA 4.844 4.844 4.902 -0.058 RESID 26 (S): CA 52.638 52.638 55.617 -2.979 RESID 26 (S): CB 61.560 61.560 65.305 -3.745 RESID 26 (S): H 8.341 8.341 7.887 0.454 RESID 27 (P): HA 4.013 4.013 4.333 -0.320 RESID 27 (P): CA 62.775 62.775 65.137 -2.362 RESID 28 (D): N 115.653 115.653 116.674 -1.021 RESID 28 (D): HA 4.374 4.374 4.611 -0.237 RESID 28 (D): CA 54.447 54.447 57.158 -2.711 RESID 28 (D): CB 38.036 38.036 40.930 -2.894 RESID 28 (D): H 8.012 8.012 8.731 -0.719 RESID 29 (T): N 118.138 118.138 117.208 0.930 RESID 29 (T): HA 3.902 3.902 4.134 -0.232 RESID 29 (T): CA 62.742 62.742 66.247 -3.505 RESID 29 (T): CB 65.388 65.388 68.712 -3.324 RESID 29 (T): H 7.772 7.772 7.561 0.211 RESID 30 (L): N 118.852 118.852 121.388 -2.536 RESID 30 (L): HA 4.048 4.048 4.307 -0.259 RESID 30 (L): CA 54.961 54.961 57.781 -2.820 RESID 30 (L): CB 39.534 39.534 41.309 -1.775 RESID 30 (L): H 7.434 7.434 8.289 -0.855 RESID 31 (R): N 119.106 119.106 119.431 -0.325 RESID 31 (R): HA 3.628 3.628 4.119 -0.491 RESID 31 (R): CA 57.985 57.985 58.769 -0.784 RESID 31 (R): H 8.563 8.563 7.751 0.812 RESID 32 (R): N 115.807 115.807 118.943 -3.136 RESID 32 (R): HA 4.056 4.056 4.274 -0.218 RESID 32 (R): CA 56.295 56.295 58.992 -2.697 RESID 32 (R): CB 27.358 27.358 30.367 -3.009 RESID 32 (R): H 7.780 7.780 7.558 0.222 RESID 33 (V): N 115.238 115.238 119.762 -4.524 RESID 33 (V): HA 3.909 3.909 3.796 0.113 RESID 33 (V): CA 62.241 62.241 66.614 -4.373 RESID 33 (V): CB 29.263 29.263 32.065 -2.802 RESID 33 (V): H 7.778 7.778 8.532 -0.754 RESID 34 (F): N 116.326 116.326 115.065 1.261 RESID 34 (F): HA 4.502 4.502 4.931 -0.429 RESID 34 (F): CB 36.139 36.139 40.366 -4.227 RESID 34 (F): H 8.256 8.256 8.157 0.099 RESID 35 (E): N 119.225 119.225 121.996 -2.771 RESID 35 (E): HA 5.062 5.062 4.125 0.937 RESID 35 (E): CA 54.671 54.671 59.901 -5.230 RESID 35 (E): CB 25.902 25.902 29.314 -3.412 RESID 35 (E): H 8.619 8.619 8.158 0.461 RESID 36 (K): N 118.414 118.414 117.570 0.844 RESID 36 (K): HA 3.886 3.886 4.187 -0.301 RESID 36 (K): CA 55.130 55.130 58.209 -3.079 RESID 36 (K): CB 28.962 28.962 31.845 -2.883 RESID 36 (K): H 6.870 6.870 7.956 -1.086 RESID 37 (Y): N 115.035 115.035 119.331 -4.296 RESID 37 (Y): HA 4.310 4.310 4.355 -0.045 RESID 37 (Y): CA 55.763 55.763 60.030 -4.267 RESID 37 (Y): CB 36.453 36.453 39.069 -2.616 RESID 37 (Y): H 7.619 7.619 7.789 -0.170 RESID 38 (G): N 104.721 104.721 106.571 -1.850 RESID 38 (G): CA 41.382 41.382 45.248 -3.866 RESID 38 (G): H 7.363 7.363 7.938 -0.575 RESID 39 (R): N 115.782 115.782 120.383 -4.601 RESID 39 (R): HA 4.378 4.378 4.585 -0.207 RESID 39 (R): CA 54.444 54.444 54.896 -0.452 RESID 39 (R): H 7.996 7.996 8.585 -0.589 RESID 40 (V): N 130.211 130.211 127.085 3.126 RESID 40 (V): HA 3.646 3.646 3.701 -0.055 RESID 40 (V): CA 59.296 59.296 60.681 -1.385 RESID 40 (V): CB 30.160 30.160 30.728 -0.568 RESID 40 (V): H 8.862 8.862 8.545 0.317 RESID 41 (G): N 115.326 115.326 112.447 2.879 RESID 41 (G): CA 42.700 42.700 46.706 -4.006 RESID 41 (G): H 9.073 9.073 8.419 0.654 RESID 42 (D): N 115.706 115.706 116.578 -0.872 RESID 42 (D): HA 4.693 4.693 4.721 -0.028 RESID 42 (D): CB 41.207 41.207 42.948 -1.741 RESID 42 (D): H 7.353 7.353 7.752 -0.399 RESID 43 (V): N 122.699 122.699 117.842 4.857 RESID 43 (V): HA 4.691 4.691 4.409 0.282 RESID 43 (V): CB 31.847 31.847 34.554 -2.707 RESID 43 (V): H 7.451 7.451 8.603 -1.152 RESID 44 (Y): N 126.254 126.254 125.976 0.278 RESID 44 (Y): HA 5.095 5.095 4.679 0.416 RESID 44 (Y): CA 52.512 52.512 56.618 -4.106 RESID 44 (Y): H 9.156 9.156 7.782 1.374 RESID 45 (I): N 129.723 129.723 121.174 8.549 RESID 45 (I): HA 4.280 4.280 4.215 0.065 RESID 45 (I): CB 35.778 35.778 40.032 -4.254 RESID 45 (I): H 8.201 8.201 7.147 1.054 RESID 46 (P): HA 3.705 3.705 4.299 -0.594 RESID 46 (P): CA 59.668 59.668 63.096 -3.428 RESID 47 (R): N 119.862 119.862 120.818 -0.956 RESID 47 (R): HA 4.642 4.642 3.869 0.773 RESID 47 (R): CB 29.579 29.579 30.632 -1.053 RESID 47 (R): H 8.340 8.340 7.267 1.073 RESID 48 (D): N 123.986 123.986 122.841 1.145 RESID 48 (D): HA 4.380 4.380 4.340 0.040 RESID 48 (D): CA 52.101 52.101 55.525 -3.424 RESID 48 (D): CB 40.610 40.610 41.388 -0.777 RESID 48 (D): H 8.681 8.681 8.377 0.304 RESID 49 (R): N 126.275 126.275 125.862 0.413 RESID 49 (R): HA 3.812 3.812 3.996 -0.184 RESID 49 (R): CA 55.307 55.307 57.459 -2.152 RESID 49 (R): CB 27.169 27.169 29.808 -2.639 RESID 49 (R): H 8.738 8.738 8.675 0.063 RESID 50 (Y): N 117.791 117.791 115.039 2.752 RESID 50 (Y): HA 4.596 4.596 4.734 -0.138 RESID 50 (Y): CB 35.574 35.574 40.222 -4.648 RESID 50 (Y): H 8.523 8.523 8.741 -0.218 RESID 51 (T): N 110.505 110.505 109.501 1.004 RESID 51 (T): HA 4.235 4.235 4.609 -0.374 RESID 51 (T): CA 59.228 59.228 61.446 -2.218 RESID 51 (T): CB 67.318 67.318 70.911 -3.593 RESID 51 (T): H 9.066 9.066 8.045 1.021 RESID 52 (K): N 113.729 113.729 118.750 -5.021 RESID 52 (K): HA 3.931 3.931 3.888 0.043 RESID 52 (K): CA 54.646 54.646 57.791 -3.145 RESID 52 (K): H 7.860 7.860 8.113 -0.253 RESID 53 (E): N 119.127 119.127 116.675 2.452 RESID 53 (E): HA 4.340 4.340 4.174 0.166 RESID 53 (E): CA 53.567 53.567 57.313 -3.746 RESID 53 (E): H 7.721 7.721 7.620 0.101 RESID 54 (S): N 116.299 116.299 113.672 2.627 RESID 54 (S): HA 4.333 4.333 4.788 -0.455 RESID 54 (S): CB 61.019 61.019 64.094 -3.075 RESID 54 (S): H 8.654 8.654 8.001 0.653 RESID 55 (R): N 121.221 121.221 120.968 0.253 RESID 55 (R): HA 4.133 4.133 4.101 0.032 RESID 55 (R): CA 55.375 55.375 57.522 -2.147 RESID 55 (R): CB 28.161 28.161 29.548 -1.387 RESID 55 (R): H 8.012 8.012 7.474 0.538 RESID 56 (G): N 106.752 106.752 105.768 0.984 RESID 56 (G): CA 42.905 42.905 45.038 -2.133 RESID 56 (G): H 8.405 8.405 8.182 0.223 RESID 57 (F): N 112.983 112.983 115.474 -2.491 RESID 57 (F): HA 5.596 5.596 4.789 0.807 RESID 57 (F): CA 51.481 51.481 55.927 -4.446 RESID 57 (F): CB 39.229 39.229 39.767 -0.538 RESID 57 (F): H 6.914 6.914 7.061 -0.147 RESID 58 (A): N 118.236 118.236 119.890 -1.654 RESID 58 (A): HA 4.767 4.767 4.319 0.448 RESID 58 (A): CA 46.720 46.720 51.280 -4.560 RESID 58 (A): CB 23.251 23.251 21.809 1.442 RESID 58 (A): H 8.821 8.821 8.197 0.624 RESID 59 (F): N 115.842 115.842 119.638 -3.796 RESID 59 (F): HA 5.701 5.701 4.987 0.714 RESID 59 (F): CA 53.534 53.534 56.087 -2.553 RESID 59 (F): H 8.991 8.991 8.681 0.310 RESID 60 (V): N 122.916 122.916 124.408 -1.492 RESID 60 (V): HA 4.254 4.254 3.917 0.337 RESID 60 (V): CA 58.598 58.598 63.348 -4.750 RESID 60 (V): CB 30.714 30.714 32.119 -1.405 RESID 60 (V): H 8.625 8.625 7.740 0.885 RESID 61 (R): N 124.385 124.385 122.792 1.593 RESID 61 (R): HA 5.411 5.411 5.324 0.087 RESID 61 (R): CA 50.673 50.673 54.477 -3.804 RESID 61 (R): CB 29.124 29.124 34.514 -5.390 RESID 61 (R): H 8.780 8.780 8.608 0.172 RESID 62 (F): N 122.679 122.679 121.376 1.303 RESID 62 (F): HA 4.851 4.851 5.676 -0.825 RESID 62 (F): CA 54.520 54.520 55.667 -1.147 RESID 62 (F): CB 39.441 39.441 42.622 -3.181 RESID 62 (F): H 9.251 9.251 8.384 0.867 RESID 63 (H): N 119.799 119.799 115.319 4.480 RESID 63 (H): HA 4.359 4.359 5.273 -0.914 RESID 63 (H): CA 56.936 56.936 55.896 1.040 RESID 63 (H): CB 27.011 27.011 32.217 -5.206 RESID 63 (H): H 8.022 8.022 9.111 -1.089 RESID 64 (D): N 119.751 119.751 118.962 0.789 RESID 64 (D): HA 5.055 5.055 4.871 0.184 RESID 64 (D): CA 50.044 50.044 52.777 -2.733 RESID 64 (D): CB 40.993 40.993 43.230 -2.237 RESID 64 (D): H 9.140 9.140 8.149 0.991 RESID 65 (K): N 127.656 127.656 125.481 2.175 RESID 65 (K): HA 3.840 3.840 3.926 -0.086 RESID 65 (K): CA 56.957 56.957 59.758 -2.801 RESID 65 (K): CB 30.072 30.072 32.759 -2.687 RESID 65 (K): H 8.779 8.779 8.846 -0.067 RESID 66 (R): N 118.552 118.552 117.968 0.584 RESID 66 (R): HA 4.068 4.068 4.118 -0.050 RESID 66 (R): CB 26.514 26.514 29.961 -3.447 RESID 66 (R): H 8.598 8.598 8.754 -0.156 RESID 67 (D): N 119.596 119.596 120.836 -1.240 RESID 67 (D): HA 4.203 4.203 4.635 -0.432 RESID 67 (D): CA 53.955 53.955 56.720 -2.765 RESID 67 (D): H 7.079 7.079 7.759 -0.680 RESID 68 (A): N 119.561 119.561 123.270 -3.709 RESID 68 (A): HA 2.896 2.896 3.665 -0.769 RESID 68 (A): CA 51.522 51.522 54.859 -3.337 RESID 68 (A): CB 15.355 15.355 18.481 -3.126 RESID 68 (A): H 6.810 6.810 8.157 -1.347 RESID 69 (E): N 117.453 117.453 118.551 -1.098 RESID 69 (E): HA 3.648 3.648 4.008 -0.360 RESID 69 (E): CA 56.927 56.927 59.108 -2.181 RESID 69 (E): CB 26.724 26.724 29.624 -2.900 RESID 69 (E): H 8.008 8.008 8.292 -0.284 RESID 70 (D): N 120.370 120.370 119.865 0.505 RESID 70 (D): HA 4.268 4.268 4.498 -0.230 RESID 70 (D): CA 54.239 54.239 56.873 -2.634 RESID 70 (D): CB 37.290 37.290 40.414 -3.124 RESID 70 (D): H 8.008 8.008 7.675 0.333 RESID 71 (A): N 122.195 122.195 121.487 0.708 RESID 71 (A): HA 2.827 2.827 3.806 -0.979 RESID 71 (A): CA 51.472 51.472 54.722 -3.250 RESID 71 (A): CB 16.928 16.928 18.006 -1.079 RESID 71 (A): H 8.123 8.123 7.612 0.511 RESID 72 (M): N 118.587 118.587 113.498 5.089 RESID 72 (M): HA 3.644 3.644 4.386 -0.742 RESID 72 (M): CA 57.019 57.019 58.089 -1.070 RESID 72 (M): CB 30.002 30.002 32.914 -2.912 RESID 72 (M): H 8.303 8.303 7.594 0.709 RESID 73 (D): N 116.865 116.865 120.906 -4.041 RESID 73 (D): HA 4.319 4.319 4.497 -0.178 RESID 73 (D): CB 37.919 37.919 40.977 -3.058 RESID 73 (D): H 7.696 7.696 7.865 -0.169 RESID 74 (A): N 118.013 118.013 117.935 0.078 RESID 74 (A): HA 4.112 4.112 4.487 -0.375 RESID 74 (A): CA 51.058 51.058 52.906 -1.848 RESID 74 (A): CB 17.366 17.366 20.528 -3.162 RESID 74 (A): H 7.298 7.298 7.528 -0.230 RESID 75 (M): N 112.292 112.292 115.393 -3.101 RESID 75 (M): HA 4.729 4.729 4.615 0.114 RESID 75 (M): CA 50.438 50.438 54.357 -3.919 RESID 75 (M): H 8.041 8.041 7.508 0.533 RESID 76 (D): N 119.960 119.960 120.981 -1.021 RESID 76 (D): HA 4.390 4.390 4.407 -0.017 RESID 76 (D): CA 54.835 54.835 56.242 -1.407 RESID 76 (D): CB 38.427 38.427 40.981 -2.554 RESID 76 (D): H 7.800 7.800 7.643 0.157 RESID 77 (G): N 117.720 117.720 114.638 3.082 RESID 77 (G): CA 42.772 42.772 45.377 -2.604 RESID 77 (G): H 8.604 8.604 8.524 0.080 RESID 78 (A): N 123.735 123.735 122.322 1.413 RESID 78 (A): HA 4.303 4.303 4.483 -0.180 RESID 78 (A): CA 49.091 49.091 51.951 -2.860 RESID 78 (A): CB 17.192 17.192 20.420 -3.228 RESID 78 (A): H 7.912 7.912 7.676 0.236 RESID 79 (V): N 118.725 118.725 115.890 2.835 RESID 79 (V): HA 4.627 4.627 4.458 0.169 RESID 79 (V): CB 29.698 29.698 34.549 -4.851 RESID 79 (V): H 8.068 8.068 8.061 0.007 RESID 80 (L): N 129.443 129.443 126.623 2.820 RESID 80 (L): HA 4.550 4.550 4.372 0.178 RESID 80 (L): CB 42.418 42.418 42.662 -0.244 RESID 80 (L): H 8.889 8.889 8.573 0.316 RESID 81 (D): N 129.558 129.558 115.812 13.746 RESID 81 (D): HA 4.227 4.227 4.675 -0.448 RESID 81 (D): CA 52.030 52.030 54.469 -2.439 RESID 81 (D): CB 37.032 37.032 42.178 -5.146 RESID 81 (D): H 9.425 9.425 7.759 1.666 RESID 82 (G): N 100.653 100.653 107.441 -6.788 RESID 82 (G): CA 42.597 42.597 44.967 -2.370 RESID 82 (G): H 8.005 8.005 8.266 -0.261 RESID 83 (R): N 120.115 120.115 120.461 -0.346 RESID 83 (R): HA 4.543 4.543 4.659 -0.116 RESID 83 (R): CA 51.375 51.375 55.161 -3.787 RESID 83 (R): CB 30.333 30.333 31.491 -1.159 RESID 83 (R): H 7.494 7.494 7.916 -0.422 RESID 84 (E): N 121.248 121.248 118.479 2.769 RESID 84 (E): HA 4.301 4.301 5.368 -1.067 RESID 84 (E): CA 53.137 53.137 55.190 -2.053 RESID 84 (E): CB 26.935 26.935 32.720 -5.785 RESID 84 (E): H 8.349 8.349 8.343 0.006 RESID 85 (L): N 128.085 128.085 117.736 10.349 RESID 85 (L): HA 4.557 4.557 4.816 -0.259 RESID 85 (L): CB 40.575 40.575 46.017 -5.442 RESID 85 (L): H 9.361 9.361 7.995 1.366 RESID 86 (R): N 121.116 121.116 119.470 1.646 RESID 86 (R): HA 5.165 5.165 5.187 -0.022 RESID 86 (R): CA 51.312 51.312 53.721 -2.409 RESID 86 (R): CB 29.376 29.376 34.699 -5.322 RESID 86 (R): H 7.484 7.484 8.842 -1.358 RESID 87 (V): N 126.175 126.175 121.549 4.626 RESID 87 (V): HA 5.013 5.013 4.902 0.111 RESID 87 (V): CA 58.310 58.310 61.124 -2.814 RESID 87 (V): CB 31.333 31.333 34.375 -3.042 RESID 87 (V): H 9.376 9.376 8.203 1.173 RESID 88 (Q): N 122.141 122.141 123.222 -1.081 RESID 88 (Q): HA 4.979 4.979 4.621 0.358 RESID 88 (Q): CA 50.631 50.631 53.512 -2.881 RESID 88 (Q): CB 30.515 30.515 31.757 -1.242 RESID 88 (Q): H 8.496 8.496 8.776 -0.280 RESID 89 (M): N 121.805 121.805 118.924 2.881 RESID 89 (M): HA 4.597 4.597 4.685 -0.088 RESID 89 (M): CB 28.654 28.654 32.111 -3.457 RESID 89 (M): H 8.738 8.738 8.625 0.113 RESID 90 (A): N 127.625 127.625 125.096 2.529 RESID 90 (A): HA 4.595 4.595 4.252 0.344 RESID 90 (A): CB 16.432 16.432 19.821 -3.389 RESID 90 (A): H 8.643 8.643 7.990 0.653 RESID 91 (R): HA 4.200 4.200 4.340 -0.140 RESID 91 (R): CA 54.040 54.040 56.137 -2.097 RESID 91 (R): CB 28.411 28.411 31.131 -2.720 RESID 91 (R): H 10.211 10.211 8.762 1.449 RESID 92 (Y): N 120.061 120.061 117.711 2.350 RESID 92 (Y): CB 36.766 36.766 39.862 -3.096 RESID 92 (Y): H 8.170 8.170 7.690 0.480 RESID 93 (G): N 109.723 109.723 108.821 0.902 RESID 93 (G): CA 41.898 41.898 44.937 -3.039 RESID 93 (G): H 8.318 8.318 8.632 -0.314 RESID 94 (R): N 120.983 120.983 117.905 3.078 RESID 94 (R): HA 4.207 4.207 4.214 -0.007 RESID 94 (R): CB 28.149 28.149 29.468 -1.319 RESID 94 (R): H 8.049 8.049 7.936 0.113 RESID 97 (D): N 119.731 119.731 115.621 4.110 RESID 97 (D): HA 4.504 4.504 4.690 -0.186 RESID 97 (D): CB 38.288 38.288 42.073 -3.785 RESID 97 (D): H 8.189 8.189 7.597 0.592 RESID 98 (S): N 115.957 115.957 117.491 -1.534 RESID 98 (S): HA 4.292 4.292 4.308 -0.016 RESID 98 (S): CA 55.578 55.578 61.583 -6.005 RESID 98 (S): H 8.071 8.071 8.838 -0.767 RESID 99 (H): CB 26.829 26.829 29.415 -2.586 RESID 100 (H): CB 26.620 26.620 30.791 -4.171 RESID 100 (H): H 8.293 8.293 8.563 -0.270 N HA C CA CB H RESID 3 (Y): 2.887 -0.283 ----- ----- -3.903 -0.311 RESID 4 (G): 0.960 ----- ----- -2.789 ----- -0.093 RESID 5 (R): -0.804 0.264 ----- ----- ----- -0.383 RESID 8 (P): ----- -0.137 ----- -2.596 -3.644 ----- RESID 9 (D): 2.210 0.308 ----- ----- -2.840 -0.190 RESID 10 (V): -1.016 0.186 ----- -5.096 -3.281 -0.370 RESID 11 (E): 3.126 -0.197 ----- -2.098 -2.962 -0.199 RESID 12 (G): 1.023 ----- ----- -3.094 ----- 0.023 RESID 13 (M): -0.222 ----- ----- ----- -5.384 -0.090 RESID 14 (T): 4.391 0.091 ----- ----- -2.378 0.432 RESID 15 (S): 6.841 0.021 ----- -1.292 -4.339 0.654 RESID 16 (L): -4.142 0.173 ----- ----- -3.989 0.871 RESID 17 (K): -2.830 -0.704 ----- ----- -1.470 0.888 RESID 18 (V): 7.878 -0.008 ----- ----- -4.017 1.290 RESID 19 (D): 1.205 0.355 ----- -1.875 -1.851 0.243 RESID 20 (N): -2.561 0.180 ----- ----- -3.744 -0.370 RESID 21 (L): 1.928 -0.103 ----- ----- -1.933 -0.278 RESID 22 (T): 1.157 -0.068 ----- -3.382 -1.965 0.285 RESID 23 (Y): 6.927 -0.346 ----- -2.514 -3.773 0.048 RESID 24 (R): -2.048 -0.225 ----- -2.105 -4.496 -0.097 RESID 25 (T): 1.996 -0.307 ----- -1.476 -4.035 -0.382 RESID 26 (S): 8.188 -0.058 ----- -2.979 -3.745 0.454 RESID 27 (P): ----- -0.320 ----- -2.362 ----- ----- RESID 28 (D): -1.021 -0.237 ----- -2.711 -2.894 -0.719 RESID 29 (T): 0.930 -0.232 ----- -3.505 -3.324 0.211 RESID 30 (L): -2.536 -0.259 ----- -2.820 -1.775 -0.855 RESID 31 (R): -0.325 -0.491 ----- -0.784 ----- 0.812 RESID 32 (R): -3.136 -0.218 ----- -2.697 -3.009 0.222 RESID 33 (V): -4.524 0.113 ----- -4.373 -2.802 -0.754 RESID 34 (F): 1.261 -0.429 ----- ----- -4.227 0.099 RESID 35 (E): -2.771 0.937 ----- -5.230 -3.412 0.461 RESID 36 (K): 0.844 -0.301 ----- -3.079 -2.883 -1.086 RESID 37 (Y): -4.296 -0.045 ----- -4.267 -2.616 -0.170 RESID 38 (G): -1.850 ----- ----- -3.866 ----- -0.575 RESID 39 (R): -4.601 -0.207 ----- -0.452 ----- -0.589 RESID 40 (V): 3.126 -0.055 ----- -1.385 -0.568 0.317 RESID 41 (G): 2.879 ----- ----- -4.006 ----- 0.654 RESID 42 (D): -0.872 -0.028 ----- ----- -1.741 -0.399 RESID 43 (V): 4.857 0.282 ----- ----- -2.707 -1.152 RESID 44 (Y): 0.278 0.416 ----- -4.106 ----- 1.374 RESID 45 (I): 8.549 0.065 ----- ----- -4.254 1.054 RESID 46 (P): ----- -0.594 ----- -3.428 ----- ----- RESID 47 (R): -0.956 0.773 ----- ----- -1.053 1.073 RESID 48 (D): 1.145 0.040 ----- -3.424 -0.777 0.304 RESID 49 (R): 0.413 -0.184 ----- -2.152 -2.639 0.063 RESID 50 (Y): 2.752 -0.138 ----- ----- -4.648 -0.218 RESID 51 (T): 1.004 -0.374 ----- -2.218 -3.593 1.021 RESID 52 (K): -5.021 0.043 ----- -3.145 ----- -0.253 RESID 53 (E): 2.452 0.166 ----- -3.746 ----- 0.101 RESID 54 (S): 2.627 -0.455 ----- ----- -3.075 0.653 RESID 55 (R): 0.253 0.032 ----- -2.147 -1.387 0.538 RESID 56 (G): 0.984 ----- ----- -2.133 ----- 0.223 RESID 57 (F): -2.491 0.807 ----- -4.446 -0.538 -0.147 RESID 58 (A): -1.654 0.448 ----- -4.560 1.442 0.624 RESID 59 (F): -3.796 0.714 ----- -2.553 ----- 0.310 RESID 60 (V): -1.492 0.337 ----- -4.750 -1.405 0.885 RESID 61 (R): 1.593 0.087 ----- -3.804 -5.390 0.172 RESID 62 (F): 1.303 -0.825 ----- -1.147 -3.181 0.867 RESID 63 (H): 4.480 -0.914 ----- 1.040 -5.206 -1.089 RESID 64 (D): 0.789 0.184 ----- -2.733 -2.237 0.991 RESID 65 (K): 2.175 -0.086 ----- -2.801 -2.687 -0.067 RESID 66 (R): 0.584 -0.050 ----- ----- -3.447 -0.156 RESID 67 (D): -1.240 -0.432 ----- -2.765 ----- -0.680 RESID 68 (A): -3.709 -0.769 ----- -3.337 -3.126 -1.347 RESID 69 (E): -1.098 -0.360 ----- -2.181 -2.900 -0.284 RESID 70 (D): 0.505 -0.230 ----- -2.634 -3.124 0.333 RESID 71 (A): 0.708 -0.979 ----- -3.250 -1.079 0.511 RESID 72 (M): 5.089 -0.742 ----- -1.070 -2.912 0.709 RESID 73 (D): -4.041 -0.178 ----- ----- -3.058 -0.169 RESID 74 (A): 0.078 -0.375 ----- -1.848 -3.162 -0.230 RESID 75 (M): -3.101 0.114 ----- -3.919 ----- 0.533 RESID 76 (D): -1.021 -0.017 ----- -1.407 -2.554 0.157 RESID 77 (G): 3.082 ----- ----- -2.604 ----- 0.080 RESID 78 (A): 1.413 -0.180 ----- -2.860 -3.228 0.236 RESID 79 (V): 2.835 0.169 ----- ----- -4.851 0.007 RESID 80 (L): 2.820 0.178 ----- ----- -0.244 0.316 RESID 81 (D): 13.746 -0.448 ----- -2.439 -5.146 1.666 RESID 82 (G): -6.788 ----- ----- -2.370 ----- -0.261 RESID 83 (R): -0.346 -0.116 ----- -3.787 -1.159 -0.422 RESID 84 (E): 2.769 -1.067 ----- -2.053 -5.785 0.006 RESID 85 (L): 10.349 -0.259 ----- ----- -5.442 1.366 RESID 86 (R): 1.646 -0.022 ----- -2.409 -5.322 -1.358 RESID 87 (V): 4.626 0.111 ----- -2.814 -3.042 1.173 RESID 88 (Q): -1.081 0.358 ----- -2.881 -1.242 -0.280 RESID 89 (M): 2.881 -0.088 ----- ----- -3.457 0.113 RESID 90 (A): 2.529 0.344 ----- ----- -3.389 0.653 RESID 91 (R): ----- -0.140 ----- -2.097 -2.720 1.449 RESID 92 (Y): 2.350 ----- ----- ----- -3.096 0.480 RESID 93 (G): 0.902 ----- ----- -3.039 ----- -0.314 RESID 94 (R): 3.078 -0.007 ----- ----- -1.319 0.113 RESID 97 (D): 4.110 -0.186 ----- ----- -3.785 0.592 RESID 98 (S): -1.534 -0.016 ----- -6.005 ----- -0.767 RESID 99 (H): ----- ----- ----- ----- -2.586 ----- RESID 100 (H): ----- ----- ----- ----- -4.171 -0.270 DATA CS_STAT_INFO N RMS: 3.598 ppm Count: 89 Average Difference: -0.933 +/- 3.495 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 99 Average Difference: 0.088 +/- 0.379 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: 3.042 ppm Count: 66 Average Difference: 2.804 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 3.305 ppm Count: 75 Average Difference: 3.008 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 91 Average Difference: -0.125 +/- 0.638 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 114.542 1.882 RESID 2 (S): HA 4.388 4.388 4.573 -0.185 RESID 2 (S): CA 55.432 55.432 58.212 -2.780 RESID 2 (S): CB 60.935 60.935 64.290 -3.355 RESID 2 (S): H 8.112 8.112 8.283 -0.171 RESID 3 (Y): N 121.580 121.580 121.903 -0.323 RESID 3 (Y): HA 4.637 4.637 4.551 0.086 RESID 3 (Y): CB 35.822 35.822 38.970 -3.148 RESID 3 (Y): H 8.182 8.182 7.640 0.542 RESID 4 (G): N 109.681 109.681 107.499 2.182 RESID 4 (G): CA 42.434 42.434 44.708 -2.274 RESID 4 (G): H 8.361 8.361 8.353 0.008 RESID 5 (R): N 120.061 120.061 121.036 -0.975 RESID 5 (R): HA 4.579 4.579 4.371 0.208 RESID 5 (R): H 7.950 7.950 8.330 -0.380 RESID 8 (P): HA 4.276 4.276 4.450 -0.174 RESID 8 (P): CA 60.335 60.335 64.547 -4.212 RESID 8 (P): CB 28.836 28.836 31.445 -2.609 RESID 9 (D): N 117.712 117.712 117.742 -0.030 RESID 9 (D): HA 4.547 4.547 4.755 -0.208 RESID 9 (D): CB 36.986 36.986 41.293 -4.307 RESID 9 (D): H 8.479 8.479 7.930 0.549 RESID 10 (V): N 118.590 118.590 121.861 -3.271 RESID 10 (V): HA 4.024 4.024 3.745 0.279 RESID 10 (V): CA 60.015 60.015 64.531 -4.516 RESID 10 (V): CB 28.938 28.938 32.218 -3.280 RESID 10 (V): H 7.627 7.627 7.314 0.313 RESID 11 (E): N 122.294 122.294 118.548 3.746 RESID 11 (E): HA 4.043 4.043 4.208 -0.165 RESID 11 (E): CA 55.341 55.341 57.365 -2.024 RESID 11 (E): CB 26.350 26.350 29.034 -2.684 RESID 11 (E): H 8.507 8.507 8.536 -0.029 RESID 12 (G): N 107.496 107.496 106.454 1.042 RESID 12 (G): CA 42.239 42.239 45.314 -3.075 RESID 12 (G): H 8.063 8.063 8.108 -0.045 RESID 13 (M): N 118.513 118.513 119.314 -0.801 RESID 13 (M): CB 30.961 30.961 36.424 -5.463 RESID 13 (M): H 7.462 7.462 7.502 -0.040 RESID 14 (T): N 119.367 119.367 117.417 1.950 RESID 14 (T): HA 4.524 4.524 4.450 0.074 RESID 14 (T): CB 67.348 67.348 69.413 -2.065 RESID 14 (T): H 9.031 9.031 8.456 0.575 RESID 15 (S): N 123.278 123.278 115.961 7.317 RESID 15 (S): HA 5.230 5.230 5.436 -0.206 RESID 15 (S): CA 56.244 56.244 57.217 -0.973 RESID 15 (S): CB 61.823 61.823 66.358 -4.535 RESID 15 (S): H 9.223 9.223 8.339 0.884 RESID 16 (L): N 123.351 123.351 124.602 -1.251 RESID 16 (L): HA 5.027 5.027 4.773 0.254 RESID 16 (L): CB 40.969 40.969 45.256 -4.287 RESID 16 (L): H 9.396 9.396 8.614 0.782 RESID 17 (K): N 124.202 124.202 126.669 -2.467 RESID 17 (K): HA 4.610 4.610 5.066 -0.456 RESID 17 (K): CB 32.081 32.081 33.305 -1.224 RESID 17 (K): H 9.263 9.263 8.409 0.854 RESID 18 (V): N 130.111 130.111 122.458 7.653 RESID 18 (V): HA 4.755 4.755 4.912 -0.157 RESID 18 (V): CB 30.590 30.590 34.375 -3.785 RESID 18 (V): H 9.247 9.247 7.929 1.318 RESID 19 (D): N 125.168 125.168 124.624 0.544 RESID 19 (D): HA 5.220 5.220 4.862 0.358 RESID 19 (D): CA 50.511 50.511 52.254 -1.743 RESID 19 (D): CB 42.315 42.315 43.941 -1.626 RESID 19 (D): H 9.269 9.269 8.954 0.315 RESID 20 (N): N 112.069 112.069 114.616 -2.547 RESID 20 (N): HA 4.533 4.533 4.345 0.188 RESID 20 (N): CB 34.471 34.471 38.223 -3.752 RESID 20 (N): H 8.434 8.434 8.794 -0.360 RESID 21 (L): N 115.213 115.213 114.370 0.843 RESID 21 (L): HA 4.361 4.361 4.378 -0.017 RESID 21 (L): CB 40.669 40.669 41.689 -1.020 RESID 21 (L): H 7.446 7.446 7.840 -0.394 RESID 22 (T): N 111.646 111.646 109.439 2.207 RESID 22 (T): HA 4.358 4.358 4.368 -0.010 RESID 22 (T): CA 57.847 57.847 61.146 -3.299 RESID 22 (T): CB 67.874 67.874 70.236 -2.362 RESID 22 (T): H 8.341 8.341 7.768 0.573 RESID 23 (Y): N 121.961 121.961 116.132 5.829 RESID 23 (Y): HA 4.332 4.332 4.601 -0.269 RESID 23 (Y): CA 56.013 56.013 58.551 -2.538 RESID 23 (Y): CB 34.030 34.030 37.691 -3.661 RESID 23 (Y): H 8.574 8.574 8.619 -0.045 RESID 24 (R): N 115.017 115.017 117.436 -2.419 RESID 24 (R): HA 4.243 4.243 4.451 -0.208 RESID 24 (R): CA 52.918 52.918 54.782 -1.864 RESID 24 (R): CB 27.167 27.167 31.504 -4.337 RESID 24 (R): H 7.306 7.306 7.536 -0.230 RESID 25 (T): N 119.202 119.202 117.595 1.607 RESID 25 (T): HA 4.028 4.028 4.214 -0.186 RESID 25 (T): CA 62.017 62.017 64.303 -2.286 RESID 25 (T): CB 65.531 65.531 69.577 -4.046 RESID 25 (T): H 7.336 7.336 7.535 -0.199 RESID 26 (S): N 124.278 124.278 116.047 8.231 RESID 26 (S): HA 4.844 4.844 5.066 -0.222 RESID 26 (S): CA 52.638 52.638 55.354 -2.716 RESID 26 (S): CB 61.560 61.560 65.166 -3.606 RESID 26 (S): H 8.341 8.341 8.126 0.215 RESID 27 (P): HA 4.013 4.013 4.531 -0.518 RESID 27 (P): CA 62.775 62.775 65.189 -2.413 RESID 28 (D): N 115.653 115.653 116.816 -1.163 RESID 28 (D): HA 4.374 4.374 4.456 -0.082 RESID 28 (D): CA 54.447 54.447 57.208 -2.761 RESID 28 (D): CB 38.036 38.036 40.641 -2.605 RESID 28 (D): H 8.012 8.012 8.569 -0.557 RESID 29 (T): N 118.138 118.138 114.639 3.499 RESID 29 (T): HA 3.902 3.902 4.113 -0.211 RESID 29 (T): CA 62.742 62.742 65.615 -2.873 RESID 29 (T): CB 65.388 65.388 68.656 -3.268 RESID 29 (T): H 7.772 7.772 7.282 0.490 RESID 30 (L): N 118.852 118.852 121.581 -2.729 RESID 30 (L): HA 4.048 4.048 4.313 -0.265 RESID 30 (L): CA 54.961 54.961 58.047 -3.086 RESID 30 (L): CB 39.534 39.534 41.285 -1.751 RESID 30 (L): H 7.434 7.434 7.738 -0.304 RESID 31 (R): N 119.106 119.106 119.083 0.023 RESID 31 (R): HA 3.628 3.628 4.084 -0.456 RESID 31 (R): CA 57.985 57.985 58.789 -0.804 RESID 31 (R): H 8.563 8.563 7.852 0.711 RESID 32 (R): N 115.807 115.807 118.453 -2.646 RESID 32 (R): HA 4.056 4.056 4.335 -0.279 RESID 32 (R): CA 56.295 56.295 58.903 -2.608 RESID 32 (R): CB 27.358 27.358 30.637 -3.279 RESID 32 (R): H 7.780 7.780 7.846 -0.066 RESID 33 (V): N 115.238 115.238 117.009 -1.771 RESID 33 (V): HA 3.909 3.909 3.827 0.082 RESID 33 (V): CA 62.241 62.241 65.487 -3.246 RESID 33 (V): CB 29.263 29.263 31.522 -2.259 RESID 33 (V): H 7.778 7.778 8.533 -0.755 RESID 34 (F): N 116.326 116.326 116.366 -0.040 RESID 34 (F): HA 4.502 4.502 4.937 -0.435 RESID 34 (F): CB 36.139 36.139 40.756 -4.617 RESID 34 (F): H 8.256 8.256 7.671 0.585 RESID 35 (E): N 119.225 119.225 121.792 -2.567 RESID 35 (E): HA 5.062 5.062 4.239 0.823 RESID 35 (E): CA 54.671 54.671 59.708 -5.037 RESID 35 (E): CB 25.902 25.902 29.344 -3.442 RESID 35 (E): H 8.619 8.619 8.115 0.504 RESID 36 (K): N 118.414 118.414 117.926 0.488 RESID 36 (K): HA 3.886 3.886 4.199 -0.313 RESID 36 (K): CA 55.130 55.130 58.349 -3.219 RESID 36 (K): CB 28.962 28.962 31.862 -2.900 RESID 36 (K): H 6.870 6.870 7.716 -0.846 RESID 37 (Y): N 115.035 115.035 119.319 -4.284 RESID 37 (Y): HA 4.310 4.310 4.281 0.029 RESID 37 (Y): CA 55.763 55.763 60.126 -4.363 RESID 37 (Y): CB 36.453 36.453 38.949 -2.496 RESID 37 (Y): H 7.619 7.619 7.941 -0.322 RESID 38 (G): N 104.721 104.721 106.001 -1.280 RESID 38 (G): CA 41.382 41.382 45.472 -4.090 RESID 38 (G): H 7.363 7.363 7.972 -0.609 RESID 39 (R): N 115.782 115.782 120.800 -5.018 RESID 39 (R): HA 4.378 4.378 4.698 -0.320 RESID 39 (R): CA 54.444 54.444 55.051 -0.607 RESID 39 (R): H 7.996 7.996 8.036 -0.040 RESID 40 (V): N 130.211 130.211 123.712 6.499 RESID 40 (V): HA 3.646 3.646 2.842 0.804 RESID 40 (V): CA 59.296 59.296 64.050 -4.754 RESID 40 (V): CB 30.160 30.160 31.917 -1.757 RESID 40 (V): H 8.862 8.862 8.874 -0.012 RESID 41 (G): N 115.326 115.326 107.535 7.791 RESID 41 (G): CA 42.700 42.700 45.926 -3.226 RESID 41 (G): H 9.073 9.073 8.128 0.945 RESID 42 (D): N 115.706 115.706 119.802 -4.096 RESID 42 (D): HA 4.693 4.693 4.775 -0.082 RESID 42 (D): CB 41.207 41.207 43.925 -2.718 RESID 42 (D): H 7.353 7.353 8.087 -0.734 RESID 43 (V): N 122.699 122.699 120.479 2.220 RESID 43 (V): HA 4.691 4.691 4.217 0.474 RESID 43 (V): CB 31.847 31.847 34.428 -2.581 RESID 43 (V): H 7.451 7.451 8.268 -0.817 RESID 44 (Y): N 126.254 126.254 125.888 0.366 RESID 44 (Y): HA 5.095 5.095 4.055 1.040 RESID 44 (Y): CA 52.512 52.512 57.279 -4.768 RESID 44 (Y): H 9.156 9.156 7.610 1.546 RESID 45 (I): N 129.723 129.723 122.268 7.455 RESID 45 (I): HA 4.280 4.280 4.202 0.078 RESID 45 (I): CB 35.778 35.778 40.272 -4.494 RESID 45 (I): H 8.201 8.201 7.421 0.780 RESID 46 (P): HA 3.705 3.705 4.254 -0.549 RESID 46 (P): CA 59.668 59.668 63.977 -4.309 RESID 47 (R): N 119.862 119.862 114.898 4.964 RESID 47 (R): HA 4.642 4.642 4.029 0.613 RESID 47 (R): CB 29.579 29.579 28.523 1.056 RESID 47 (R): H 8.340 8.340 7.897 0.443 RESID 48 (D): N 123.986 123.986 119.440 4.546 RESID 48 (D): HA 4.380 4.380 4.802 -0.422 RESID 48 (D): CA 52.101 52.101 52.938 -0.837 RESID 48 (D): CB 40.610 40.610 43.375 -2.765 RESID 48 (D): H 8.681 8.681 8.147 0.534 RESID 49 (R): N 126.275 126.275 122.194 4.081 RESID 49 (R): HA 3.812 3.812 4.074 -0.262 RESID 49 (R): CA 55.307 55.307 57.352 -2.045 RESID 49 (R): CB 27.169 27.169 29.434 -2.265 RESID 49 (R): H 8.738 8.738 8.723 0.015 RESID 50 (Y): N 117.791 117.791 116.803 0.988 RESID 50 (Y): HA 4.596 4.596 4.747 -0.151 RESID 50 (Y): CB 35.574 35.574 40.443 -4.869 RESID 50 (Y): H 8.523 8.523 8.508 0.015 RESID 51 (T): N 110.505 110.505 110.447 0.058 RESID 51 (T): HA 4.235 4.235 4.520 -0.285 RESID 51 (T): CA 59.228 59.228 62.022 -2.794 RESID 51 (T): CB 67.318 67.318 71.103 -3.785 RESID 51 (T): H 9.066 9.066 8.344 0.722 RESID 52 (K): N 113.729 113.729 120.779 -7.050 RESID 52 (K): HA 3.931 3.931 3.949 -0.018 RESID 52 (K): CA 54.646 54.646 57.801 -3.155 RESID 52 (K): H 7.860 7.860 8.162 -0.302 RESID 53 (E): N 119.127 119.127 115.553 3.574 RESID 53 (E): HA 4.340 4.340 4.517 -0.177 RESID 53 (E): CA 53.567 53.567 55.833 -2.266 RESID 53 (E): H 7.721 7.721 7.973 -0.252 RESID 54 (S): N 116.299 116.299 115.389 0.910 RESID 54 (S): HA 4.333 4.333 4.724 -0.391 RESID 54 (S): CB 61.019 61.019 63.879 -2.860 RESID 54 (S): H 8.654 8.654 8.240 0.414 RESID 55 (R): N 121.221 121.221 122.629 -1.408 RESID 55 (R): HA 4.133 4.133 4.104 0.029 RESID 55 (R): CA 55.375 55.375 57.211 -1.836 RESID 55 (R): CB 28.161 28.161 29.605 -1.444 RESID 55 (R): H 8.012 8.012 8.435 -0.423 RESID 56 (G): N 106.752 106.752 106.895 -0.143 RESID 56 (G): CA 42.905 42.905 45.655 -2.750 RESID 56 (G): H 8.405 8.405 8.326 0.079 RESID 57 (F): N 112.983 112.983 114.071 -1.088 RESID 57 (F): HA 5.596 5.596 4.839 0.757 RESID 57 (F): CA 51.481 51.481 55.337 -3.856 RESID 57 (F): CB 39.229 39.229 39.821 -0.592 RESID 57 (F): H 6.914 6.914 7.108 -0.194 RESID 58 (A): N 118.236 118.236 119.902 -1.666 RESID 58 (A): HA 4.767 4.767 4.260 0.507 RESID 58 (A): CA 46.720 46.720 51.371 -4.651 RESID 58 (A): CB 23.251 23.251 21.801 1.450 RESID 58 (A): H 8.821 8.821 8.215 0.606 RESID 59 (F): N 115.842 115.842 120.040 -4.198 RESID 59 (F): HA 5.701 5.701 4.977 0.724 RESID 59 (F): CA 53.534 53.534 56.121 -2.587 RESID 59 (F): H 8.991 8.991 8.712 0.279 RESID 60 (V): N 122.916 122.916 124.169 -1.253 RESID 60 (V): HA 4.254 4.254 3.782 0.472 RESID 60 (V): CA 58.598 58.598 63.292 -4.694 RESID 60 (V): CB 30.714 30.714 32.133 -1.419 RESID 60 (V): H 8.625 8.625 7.720 0.905 RESID 61 (R): N 124.385 124.385 125.942 -1.557 RESID 61 (R): HA 5.411 5.411 5.035 0.376 RESID 61 (R): CA 50.673 50.673 54.717 -4.044 RESID 61 (R): CB 29.124 29.124 32.785 -3.661 RESID 61 (R): H 8.780 8.780 8.642 0.138 RESID 62 (F): N 122.679 122.679 124.176 -1.497 RESID 62 (F): HA 4.851 4.851 4.724 0.127 RESID 62 (F): CA 54.520 54.520 58.688 -4.168 RESID 62 (F): CB 39.441 39.441 40.794 -1.353 RESID 62 (F): H 9.251 9.251 8.492 0.759 RESID 63 (H): N 119.799 119.799 112.469 7.330 RESID 63 (H): HA 4.359 4.359 5.136 -0.777 RESID 63 (H): CA 56.936 56.936 54.341 2.595 RESID 63 (H): CB 27.011 27.011 31.632 -4.621 RESID 63 (H): H 8.022 8.022 9.200 -1.178 RESID 64 (D): N 119.751 119.751 118.516 1.235 RESID 64 (D): HA 5.055 5.055 4.867 0.188 RESID 64 (D): CA 50.044 50.044 52.470 -2.426 RESID 64 (D): CB 40.993 40.993 43.469 -2.476 RESID 64 (D): H 9.140 9.140 7.583 1.557 RESID 65 (K): N 127.656 127.656 125.217 2.439 RESID 65 (K): HA 3.840 3.840 3.918 -0.078 RESID 65 (K): CA 56.957 56.957 59.619 -2.662 RESID 65 (K): CB 30.072 30.072 32.661 -2.590 RESID 65 (K): H 8.779 8.779 8.908 -0.129 RESID 66 (R): N 118.552 118.552 118.380 0.172 RESID 66 (R): HA 4.068 4.068 4.094 -0.026 RESID 66 (R): CB 26.514 26.514 30.069 -3.555 RESID 66 (R): H 8.598 8.598 8.690 -0.092 RESID 67 (D): N 119.596 119.596 118.157 1.439 RESID 67 (D): HA 4.203 4.203 4.675 -0.472 RESID 67 (D): CA 53.955 53.955 55.887 -1.932 RESID 67 (D): H 7.079 7.079 7.867 -0.788 RESID 68 (A): N 119.561 119.561 123.521 -3.960 RESID 68 (A): HA 2.896 2.896 3.654 -0.758 RESID 68 (A): CA 51.522 51.522 54.871 -3.349 RESID 68 (A): CB 15.355 15.355 18.557 -3.202 RESID 68 (A): H 6.810 6.810 7.889 -1.079 RESID 69 (E): N 117.453 117.453 118.279 -0.826 RESID 69 (E): HA 3.648 3.648 4.013 -0.365 RESID 69 (E): CA 56.927 56.927 59.066 -2.139 RESID 69 (E): CB 26.724 26.724 29.615 -2.891 RESID 69 (E): H 8.008 8.008 8.250 -0.242 RESID 70 (D): N 120.370 120.370 119.868 0.502 RESID 70 (D): HA 4.268 4.268 4.489 -0.221 RESID 70 (D): CA 54.239 54.239 56.885 -2.646 RESID 70 (D): CB 37.290 37.290 40.449 -3.159 RESID 70 (D): H 8.008 8.008 7.649 0.359 RESID 71 (A): N 122.195 122.195 121.618 0.577 RESID 71 (A): HA 2.827 2.827 3.745 -0.918 RESID 71 (A): CA 51.472 51.472 54.974 -3.502 RESID 71 (A): CB 16.928 16.928 18.164 -1.236 RESID 71 (A): H 8.123 8.123 7.652 0.471 RESID 72 (M): N 118.587 118.587 114.110 4.477 RESID 72 (M): HA 3.644 3.644 4.279 -0.635 RESID 72 (M): CA 57.019 57.019 58.377 -1.358 RESID 72 (M): CB 30.002 30.002 32.549 -2.547 RESID 72 (M): H 8.303 8.303 7.582 0.721 RESID 73 (D): N 116.865 116.865 120.984 -4.119 RESID 73 (D): HA 4.319 4.319 4.485 -0.166 RESID 73 (D): CB 37.919 37.919 40.966 -3.047 RESID 73 (D): H 7.696 7.696 7.805 -0.109 RESID 74 (A): N 118.013 118.013 118.198 -0.185 RESID 74 (A): HA 4.112 4.112 4.507 -0.395 RESID 74 (A): CA 51.058 51.058 52.668 -1.610 RESID 74 (A): CB 17.366 17.366 20.707 -3.341 RESID 74 (A): H 7.298 7.298 7.323 -0.025 RESID 75 (M): N 112.292 112.292 115.077 -2.785 RESID 75 (M): HA 4.729 4.729 4.604 0.125 RESID 75 (M): CA 50.438 50.438 55.350 -4.912 RESID 75 (M): H 8.041 8.041 7.621 0.420 RESID 76 (D): N 119.960 119.960 121.099 -1.139 RESID 76 (D): HA 4.390 4.390 4.428 -0.038 RESID 76 (D): CA 54.835 54.835 56.322 -1.487 RESID 76 (D): CB 38.427 38.427 40.790 -2.363 RESID 76 (D): H 7.800 7.800 7.732 0.068 RESID 77 (G): N 117.720 117.720 114.387 3.333 RESID 77 (G): CA 42.772 42.772 45.196 -2.424 RESID 77 (G): H 8.604 8.604 8.297 0.307 RESID 78 (A): N 123.735 123.735 122.687 1.048 RESID 78 (A): HA 4.303 4.303 4.425 -0.122 RESID 78 (A): CA 49.091 49.091 52.123 -3.032 RESID 78 (A): CB 17.192 17.192 20.496 -3.304 RESID 78 (A): H 7.912 7.912 7.673 0.239 RESID 79 (V): N 118.725 118.725 115.395 3.330 RESID 79 (V): HA 4.627 4.627 4.355 0.272 RESID 79 (V): CB 29.698 29.698 34.855 -5.157 RESID 79 (V): H 8.068 8.068 8.308 -0.240 RESID 80 (L): N 129.443 129.443 124.290 5.153 RESID 80 (L): HA 4.550 4.550 4.580 -0.030 RESID 80 (L): CB 42.418 42.418 42.774 -0.356 RESID 80 (L): H 8.889 8.889 8.506 0.383 RESID 81 (D): N 129.558 129.558 116.072 13.486 RESID 81 (D): HA 4.227 4.227 4.727 -0.500 RESID 81 (D): CA 52.030 52.030 54.879 -2.849 RESID 81 (D): CB 37.032 37.032 42.512 -5.480 RESID 81 (D): H 9.425 9.425 8.511 0.914 RESID 82 (G): N 100.653 100.653 107.439 -6.786 RESID 82 (G): CA 42.597 42.597 45.014 -2.417 RESID 82 (G): H 8.005 8.005 8.275 -0.270 RESID 83 (R): N 120.115 120.115 120.447 -0.332 RESID 83 (R): HA 4.543 4.543 4.642 -0.099 RESID 83 (R): CA 51.375 51.375 55.210 -3.835 RESID 83 (R): CB 30.333 30.333 31.416 -1.083 RESID 83 (R): H 7.494 7.494 7.923 -0.429 RESID 84 (E): N 121.248 121.248 118.328 2.920 RESID 84 (E): HA 4.301 4.301 5.354 -1.053 RESID 84 (E): CA 53.137 53.137 55.149 -2.012 RESID 84 (E): CB 26.935 26.935 33.045 -6.110 RESID 84 (E): H 8.349 8.349 8.362 -0.013 RESID 85 (L): N 128.085 128.085 117.713 10.372 RESID 85 (L): HA 4.557 4.557 4.877 -0.320 RESID 85 (L): CB 40.575 40.575 46.016 -5.441 RESID 85 (L): H 9.361 9.361 7.994 1.367 RESID 86 (R): N 121.116 121.116 119.563 1.553 RESID 86 (R): HA 5.165 5.165 5.270 -0.105 RESID 86 (R): CA 51.312 51.312 54.081 -2.769 RESID 86 (R): CB 29.376 29.376 34.251 -4.875 RESID 86 (R): H 7.484 7.484 8.621 -1.137 RESID 87 (V): N 126.175 126.175 123.226 2.949 RESID 87 (V): HA 5.013 5.013 4.913 0.100 RESID 87 (V): CA 58.310 58.310 61.650 -3.340 RESID 87 (V): CB 31.333 31.333 34.871 -3.538 RESID 87 (V): H 9.376 9.376 8.881 0.495 RESID 88 (Q): N 122.141 122.141 123.013 -0.872 RESID 88 (Q): HA 4.979 4.979 4.632 0.347 RESID 88 (Q): CA 50.631 50.631 53.048 -2.417 RESID 88 (Q): CB 30.515 30.515 31.647 -1.132 RESID 88 (Q): H 8.496 8.496 8.710 -0.214 RESID 89 (M): N 121.805 121.805 119.728 2.077 RESID 89 (M): HA 4.597 4.597 4.589 0.008 RESID 89 (M): CB 28.654 28.654 32.583 -3.929 RESID 89 (M): H 8.738 8.738 8.563 0.175 RESID 90 (A): N 127.625 127.625 127.024 0.601 RESID 90 (A): HA 4.595 4.595 4.279 0.316 RESID 90 (A): CB 16.432 16.432 19.924 -3.492 RESID 90 (A): H 8.643 8.643 8.105 0.538 RESID 91 (R): HA 4.200 4.200 4.298 -0.098 RESID 91 (R): CA 54.040 54.040 54.671 -0.631 RESID 91 (R): CB 28.411 28.411 31.473 -3.062 RESID 91 (R): H 10.211 10.211 8.347 1.864 RESID 92 (Y): N 120.061 120.061 117.514 2.547 RESID 92 (Y): CB 36.766 36.766 37.785 -1.019 RESID 92 (Y): H 8.170 8.170 7.939 0.231 RESID 93 (G): N 109.723 109.723 107.323 2.400 RESID 93 (G): CA 41.898 41.898 44.952 -3.054 RESID 93 (G): H 8.318 8.318 8.767 -0.449 RESID 94 (R): N 120.983 120.983 118.460 2.523 RESID 94 (R): HA 4.207 4.207 4.272 -0.065 RESID 94 (R): CB 28.149 28.149 28.857 -0.708 RESID 94 (R): H 8.049 8.049 7.705 0.344 RESID 97 (D): N 119.731 119.731 117.328 2.403 RESID 97 (D): HA 4.504 4.504 4.456 0.048 RESID 97 (D): CB 38.288 38.288 40.781 -2.493 RESID 97 (D): H 8.189 8.189 8.092 0.097 RESID 98 (S): N 115.957 115.957 114.050 1.907 RESID 98 (S): HA 4.292 4.292 4.648 -0.356 RESID 98 (S): CA 55.578 55.578 57.097 -1.519 RESID 98 (S): H 8.071 8.071 7.140 0.931 RESID 99 (H): CB 26.829 26.829 27.926 -1.097 RESID 100 (H): CB 26.620 26.620 29.857 -3.237 RESID 100 (H): H 8.293 8.293 8.575 -0.282 N HA C CA CB H RESID 3 (Y): -0.323 0.086 ----- ----- -3.148 0.542 RESID 4 (G): 2.182 ----- ----- -2.274 ----- 0.008 RESID 5 (R): -0.975 0.208 ----- ----- ----- -0.380 RESID 8 (P): ----- -0.174 ----- -4.212 -2.609 ----- RESID 9 (D): -0.030 -0.208 ----- ----- -4.307 0.549 RESID 10 (V): -3.271 0.279 ----- -4.516 -3.280 0.313 RESID 11 (E): 3.746 -0.165 ----- -2.024 -2.684 -0.029 RESID 12 (G): 1.042 ----- ----- -3.075 ----- -0.045 RESID 13 (M): -0.801 ----- ----- ----- -5.463 -0.040 RESID 14 (T): 1.950 0.074 ----- ----- -2.065 0.575 RESID 15 (S): 7.317 -0.206 ----- -0.973 -4.535 0.884 RESID 16 (L): -1.251 0.254 ----- ----- -4.287 0.782 RESID 17 (K): -2.467 -0.456 ----- ----- -1.224 0.854 RESID 18 (V): 7.653 -0.157 ----- ----- -3.785 1.318 RESID 19 (D): 0.544 0.358 ----- -1.743 -1.626 0.315 RESID 20 (N): -2.547 0.188 ----- ----- -3.752 -0.360 RESID 21 (L): 0.843 -0.017 ----- ----- -1.020 -0.394 RESID 22 (T): 2.207 -0.010 ----- -3.299 -2.362 0.573 RESID 23 (Y): 5.829 -0.269 ----- -2.538 -3.661 -0.045 RESID 24 (R): -2.419 -0.208 ----- -1.864 -4.337 -0.230 RESID 25 (T): 1.607 -0.186 ----- -2.286 -4.046 -0.199 RESID 26 (S): 8.231 -0.222 ----- -2.716 -3.606 0.215 RESID 27 (P): ----- -0.518 ----- -2.413 ----- ----- RESID 28 (D): -1.163 -0.082 ----- -2.761 -2.605 -0.557 RESID 29 (T): 3.499 -0.211 ----- -2.873 -3.268 0.490 RESID 30 (L): -2.729 -0.265 ----- -3.086 -1.751 -0.304 RESID 31 (R): 0.023 -0.456 ----- -0.804 ----- 0.711 RESID 32 (R): -2.646 -0.279 ----- -2.608 -3.279 -0.066 RESID 33 (V): -1.771 0.082 ----- -3.246 -2.259 -0.755 RESID 34 (F): -0.040 -0.435 ----- ----- -4.617 0.585 RESID 35 (E): -2.567 0.823 ----- -5.037 -3.442 0.504 RESID 36 (K): 0.488 -0.313 ----- -3.219 -2.900 -0.846 RESID 37 (Y): -4.284 0.029 ----- -4.363 -2.496 -0.322 RESID 38 (G): -1.280 ----- ----- -4.090 ----- -0.609 RESID 39 (R): -5.018 -0.320 ----- -0.607 ----- -0.040 RESID 40 (V): 6.499 0.804 ----- -4.754 -1.757 -0.012 RESID 41 (G): 7.791 ----- ----- -3.226 ----- 0.945 RESID 42 (D): -4.096 -0.082 ----- ----- -2.718 -0.734 RESID 43 (V): 2.220 0.474 ----- ----- -2.581 -0.817 RESID 44 (Y): 0.366 1.040 ----- -4.768 ----- 1.546 RESID 45 (I): 7.455 0.078 ----- ----- -4.494 0.780 RESID 46 (P): ----- -0.549 ----- -4.309 ----- ----- RESID 47 (R): 4.964 0.613 ----- ----- 1.056 0.443 RESID 48 (D): 4.546 -0.422 ----- -0.837 -2.765 0.534 RESID 49 (R): 4.081 -0.262 ----- -2.045 -2.265 0.015 RESID 50 (Y): 0.988 -0.151 ----- ----- -4.869 0.015 RESID 51 (T): 0.058 -0.285 ----- -2.794 -3.785 0.722 RESID 52 (K): -7.050 -0.018 ----- -3.155 ----- -0.302 RESID 53 (E): 3.574 -0.177 ----- -2.266 ----- -0.252 RESID 54 (S): 0.910 -0.391 ----- ----- -2.860 0.414 RESID 55 (R): -1.408 0.029 ----- -1.836 -1.444 -0.423 RESID 56 (G): -0.143 ----- ----- -2.750 ----- 0.079 RESID 57 (F): -1.088 0.757 ----- -3.856 -0.592 -0.194 RESID 58 (A): -1.666 0.507 ----- -4.651 1.450 0.606 RESID 59 (F): -4.198 0.724 ----- -2.587 ----- 0.279 RESID 60 (V): -1.253 0.472 ----- -4.694 -1.419 0.905 RESID 61 (R): -1.557 0.376 ----- -4.044 -3.661 0.138 RESID 62 (F): -1.497 0.127 ----- -4.168 -1.353 0.759 RESID 63 (H): 7.330 -0.777 ----- 2.595 -4.621 -1.178 RESID 64 (D): 1.235 0.188 ----- -2.426 -2.476 1.557 RESID 65 (K): 2.439 -0.078 ----- -2.662 -2.590 -0.129 RESID 66 (R): 0.172 -0.026 ----- ----- -3.555 -0.092 RESID 67 (D): 1.439 -0.472 ----- -1.932 ----- -0.788 RESID 68 (A): -3.960 -0.758 ----- -3.349 -3.202 -1.079 RESID 69 (E): -0.826 -0.365 ----- -2.139 -2.891 -0.242 RESID 70 (D): 0.502 -0.221 ----- -2.646 -3.159 0.359 RESID 71 (A): 0.577 -0.918 ----- -3.502 -1.236 0.471 RESID 72 (M): 4.477 -0.635 ----- -1.358 -2.547 0.721 RESID 73 (D): -4.119 -0.166 ----- ----- -3.047 -0.109 RESID 74 (A): -0.185 -0.395 ----- -1.610 -3.341 -0.025 RESID 75 (M): -2.785 0.125 ----- -4.912 ----- 0.420 RESID 76 (D): -1.139 -0.038 ----- -1.487 -2.363 0.068 RESID 77 (G): 3.333 ----- ----- -2.424 ----- 0.307 RESID 78 (A): 1.048 -0.122 ----- -3.032 -3.304 0.239 RESID 79 (V): 3.330 0.272 ----- ----- -5.157 -0.240 RESID 80 (L): 5.153 -0.030 ----- ----- -0.356 0.383 RESID 81 (D): 13.486 -0.500 ----- -2.849 -5.480 0.914 RESID 82 (G): -6.786 ----- ----- -2.417 ----- -0.270 RESID 83 (R): -0.332 -0.099 ----- -3.835 -1.083 -0.429 RESID 84 (E): 2.920 -1.053 ----- -2.012 -6.110 -0.013 RESID 85 (L): 10.372 -0.320 ----- ----- -5.441 1.367 RESID 86 (R): 1.553 -0.105 ----- -2.769 -4.875 -1.137 RESID 87 (V): 2.949 0.100 ----- -3.340 -3.538 0.495 RESID 88 (Q): -0.872 0.347 ----- -2.417 -1.132 -0.214 RESID 89 (M): 2.077 0.008 ----- ----- -3.929 0.175 RESID 90 (A): 0.601 0.316 ----- ----- -3.492 0.538 RESID 91 (R): ----- -0.098 ----- -0.631 -3.062 1.864 RESID 92 (Y): 2.547 ----- ----- ----- -1.019 0.231 RESID 93 (G): 2.400 ----- ----- -3.054 ----- -0.449 RESID 94 (R): 2.523 -0.065 ----- ----- -0.708 0.344 RESID 97 (D): 2.403 0.048 ----- ----- -2.493 0.097 RESID 98 (S): 1.907 -0.356 ----- -1.519 ----- 0.931 RESID 99 (H): ----- ----- ----- ----- -1.097 ----- RESID 100 (H): ----- ----- ----- ----- -3.237 -0.282 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 89 Average Difference: -0.997 +/- 3.659 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 99 Average Difference: 0.059 +/- 0.386 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: 3.037 ppm Count: 66 Average Difference: 2.756 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 3.227 ppm Count: 75 Average Difference: 2.885 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 91 Average Difference: -0.155 +/- 0.601 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 116.946 -0.522 RESID 2 (S): HA 4.388 4.388 4.530 -0.142 RESID 2 (S): CA 55.432 55.432 58.186 -2.754 RESID 2 (S): CB 60.935 60.935 64.011 -3.076 RESID 2 (S): H 8.112 8.112 8.740 -0.628 RESID 3 (Y): N 121.580 121.580 119.625 1.955 RESID 3 (Y): HA 4.637 4.637 4.811 -0.173 RESID 3 (Y): CB 35.822 35.822 40.361 -4.539 RESID 3 (Y): H 8.182 8.182 7.473 0.709 RESID 4 (G): N 109.681 109.681 108.847 0.834 RESID 4 (G): CA 42.434 42.434 45.220 -2.786 RESID 4 (G): H 8.361 8.361 8.374 -0.013 RESID 5 (R): N 120.061 120.061 121.307 -1.246 RESID 5 (R): HA 4.579 4.579 4.420 0.159 RESID 5 (R): H 7.950 7.950 8.318 -0.368 RESID 8 (P): HA 4.276 4.276 4.454 -0.178 RESID 8 (P): CA 60.335 60.335 62.786 -2.451 RESID 8 (P): CB 28.836 28.836 32.453 -3.617 RESID 9 (D): N 117.712 117.712 115.593 2.119 RESID 9 (D): HA 4.547 4.547 4.240 0.307 RESID 9 (D): CB 36.986 36.986 39.801 -2.815 RESID 9 (D): H 8.479 8.479 8.660 -0.181 RESID 10 (V): N 118.590 118.590 119.560 -0.970 RESID 10 (V): HA 4.024 4.024 3.821 0.203 RESID 10 (V): CA 60.015 60.015 65.103 -5.088 RESID 10 (V): CB 28.938 28.938 32.228 -3.290 RESID 10 (V): H 7.627 7.627 8.126 -0.499 RESID 11 (E): N 122.294 122.294 119.148 3.146 RESID 11 (E): HA 4.043 4.043 4.251 -0.208 RESID 11 (E): CA 55.341 55.341 57.356 -2.015 RESID 11 (E): CB 26.350 26.350 29.319 -2.969 RESID 11 (E): H 8.507 8.507 8.696 -0.189 RESID 12 (G): N 107.496 107.496 106.502 0.994 RESID 12 (G): CA 42.239 42.239 45.371 -3.132 RESID 12 (G): H 8.063 8.063 8.014 0.049 RESID 13 (M): N 118.513 118.513 118.739 -0.226 RESID 13 (M): CB 30.961 30.961 36.682 -5.721 RESID 13 (M): H 7.462 7.462 7.511 -0.049 RESID 14 (T): N 119.367 119.367 116.400 2.967 RESID 14 (T): HA 4.524 4.524 4.357 0.167 RESID 14 (T): CB 67.348 67.348 69.460 -2.112 RESID 14 (T): H 9.031 9.031 8.321 0.710 RESID 15 (S): N 123.278 123.278 115.615 7.663 RESID 15 (S): HA 5.230 5.230 4.669 0.561 RESID 15 (S): CA 56.244 56.244 57.541 -1.297 RESID 15 (S): CB 61.823 61.823 63.398 -1.575 RESID 15 (S): H 9.223 9.223 8.676 0.547 RESID 16 (L): N 123.351 123.351 124.429 -1.078 RESID 16 (L): HA 5.027 5.027 4.301 0.726 RESID 16 (L): CB 40.969 40.969 43.416 -2.447 RESID 16 (L): H 9.396 9.396 7.603 1.793 RESID 17 (K): N 124.202 124.202 121.863 2.339 RESID 17 (K): HA 4.610 4.610 5.758 -1.148 RESID 17 (K): CB 32.081 32.081 36.694 -4.613 RESID 17 (K): H 9.263 9.263 9.010 0.253 RESID 18 (V): N 130.111 130.111 119.632 10.479 RESID 18 (V): HA 4.755 4.755 4.993 -0.238 RESID 18 (V): CB 30.590 30.590 35.606 -5.016 RESID 18 (V): H 9.247 9.247 8.015 1.232 RESID 19 (D): N 125.168 125.168 123.420 1.748 RESID 19 (D): HA 5.220 5.220 5.034 0.186 RESID 19 (D): CA 50.511 50.511 52.298 -1.787 RESID 19 (D): CB 42.315 42.315 44.344 -2.029 RESID 19 (D): H 9.269 9.269 9.131 0.138 RESID 20 (N): N 112.069 112.069 114.109 -2.040 RESID 20 (N): HA 4.533 4.533 4.379 0.154 RESID 20 (N): CB 34.471 34.471 38.520 -4.049 RESID 20 (N): H 8.434 8.434 8.752 -0.318 RESID 21 (L): N 115.213 115.213 113.329 1.884 RESID 21 (L): HA 4.361 4.361 4.387 -0.026 RESID 21 (L): CB 40.669 40.669 41.952 -1.283 RESID 21 (L): H 7.446 7.446 7.726 -0.280 RESID 22 (T): N 111.646 111.646 110.112 1.534 RESID 22 (T): HA 4.358 4.358 4.700 -0.342 RESID 22 (T): CA 57.847 57.847 60.002 -2.155 RESID 22 (T): CB 67.874 67.874 70.926 -3.052 RESID 22 (T): H 8.341 8.341 8.000 0.341 RESID 23 (Y): N 121.961 121.961 118.193 3.768 RESID 23 (Y): HA 4.332 4.332 4.510 -0.178 RESID 23 (Y): CA 56.013 56.013 58.504 -2.491 RESID 23 (Y): CB 34.030 34.030 37.270 -3.240 RESID 23 (Y): H 8.574 8.574 9.089 -0.515 RESID 24 (R): N 115.017 115.017 116.437 -1.420 RESID 24 (R): HA 4.243 4.243 4.529 -0.286 RESID 24 (R): CA 52.918 52.918 54.739 -1.821 RESID 24 (R): CB 27.167 27.167 31.235 -4.068 RESID 24 (R): H 7.306 7.306 7.446 -0.140 RESID 25 (T): N 119.202 119.202 117.413 1.789 RESID 25 (T): HA 4.028 4.028 4.234 -0.206 RESID 25 (T): CA 62.017 62.017 64.344 -2.327 RESID 25 (T): CB 65.531 65.531 69.383 -3.852 RESID 25 (T): H 7.336 7.336 7.500 -0.164 RESID 26 (S): N 124.278 124.278 116.845 7.433 RESID 26 (S): HA 4.844 4.844 4.986 -0.142 RESID 26 (S): CA 52.638 52.638 55.601 -2.963 RESID 26 (S): CB 61.560 61.560 65.154 -3.594 RESID 26 (S): H 8.341 8.341 8.079 0.262 RESID 27 (P): HA 4.013 4.013 4.393 -0.380 RESID 27 (P): CA 62.775 62.775 64.782 -2.007 RESID 28 (D): N 115.653 115.653 118.474 -2.821 RESID 28 (D): HA 4.374 4.374 4.476 -0.102 RESID 28 (D): CA 54.447 54.447 58.122 -3.675 RESID 28 (D): CB 38.036 38.036 40.183 -2.147 RESID 28 (D): H 8.012 8.012 8.744 -0.732 RESID 29 (T): N 118.138 118.138 115.790 2.348 RESID 29 (T): HA 3.902 3.902 4.128 -0.226 RESID 29 (T): CA 62.742 62.742 65.280 -2.538 RESID 29 (T): CB 65.388 65.388 68.426 -3.038 RESID 29 (T): H 7.772 7.772 8.065 -0.293 RESID 30 (L): N 118.852 118.852 121.381 -2.529 RESID 30 (L): HA 4.048 4.048 4.274 -0.226 RESID 30 (L): CA 54.961 54.961 57.942 -2.981 RESID 30 (L): CB 39.534 39.534 41.265 -1.731 RESID 30 (L): H 7.434 7.434 7.827 -0.393 RESID 31 (R): N 119.106 119.106 118.899 0.207 RESID 31 (R): HA 3.628 3.628 4.094 -0.466 RESID 31 (R): CA 57.985 57.985 58.735 -0.750 RESID 31 (R): H 8.563 8.563 7.846 0.717 RESID 32 (R): N 115.807 115.807 118.653 -2.846 RESID 32 (R): HA 4.056 4.056 4.258 -0.202 RESID 32 (R): CA 56.295 56.295 59.041 -2.746 RESID 32 (R): CB 27.358 27.358 30.404 -3.046 RESID 32 (R): H 7.780 7.780 7.800 -0.020 RESID 33 (V): N 115.238 115.238 116.429 -1.191 RESID 33 (V): HA 3.909 3.909 3.870 0.039 RESID 33 (V): CA 62.241 62.241 65.358 -3.117 RESID 33 (V): CB 29.263 29.263 31.566 -2.303 RESID 33 (V): H 7.778 7.778 8.457 -0.679 RESID 34 (F): N 116.326 116.326 117.163 -0.837 RESID 34 (F): HA 4.502 4.502 4.939 -0.437 RESID 34 (F): CB 36.139 36.139 40.332 -4.193 RESID 34 (F): H 8.256 8.256 7.720 0.536 RESID 35 (E): N 119.225 119.225 121.847 -2.622 RESID 35 (E): HA 5.062 5.062 4.299 0.763 RESID 35 (E): CA 54.671 54.671 59.279 -4.608 RESID 35 (E): CB 25.902 25.902 29.401 -3.499 RESID 35 (E): H 8.619 8.619 8.044 0.575 RESID 36 (K): N 118.414 118.414 118.336 0.078 RESID 36 (K): HA 3.886 3.886 4.176 -0.290 RESID 36 (K): CA 55.130 55.130 58.533 -3.404 RESID 36 (K): CB 28.962 28.962 31.935 -2.973 RESID 36 (K): H 6.870 6.870 8.009 -1.139 RESID 37 (Y): N 115.035 115.035 118.854 -3.819 RESID 37 (Y): HA 4.310 4.310 4.473 -0.163 RESID 37 (Y): CA 55.763 55.763 59.641 -3.878 RESID 37 (Y): CB 36.453 36.453 39.334 -2.881 RESID 37 (Y): H 7.619 7.619 7.968 -0.349 RESID 38 (G): N 104.721 104.721 103.709 1.012 RESID 38 (G): CA 41.382 41.382 44.666 -3.284 RESID 38 (G): H 7.363 7.363 7.475 -0.112 RESID 39 (R): N 115.782 115.782 121.833 -6.051 RESID 39 (R): HA 4.378 4.378 4.201 0.177 RESID 39 (R): CA 54.444 54.444 56.652 -2.208 RESID 39 (R): H 7.996 7.996 8.497 -0.501 RESID 40 (V): N 130.211 130.211 126.608 3.603 RESID 40 (V): HA 3.646 3.646 3.440 0.206 RESID 40 (V): CA 59.296 59.296 61.233 -1.937 RESID 40 (V): CB 30.160 30.160 30.474 -0.314 RESID 40 (V): H 8.862 8.862 8.086 0.776 RESID 41 (G): N 115.326 115.326 110.889 4.437 RESID 41 (G): CA 42.700 42.700 46.211 -3.511 RESID 41 (G): H 9.073 9.073 8.155 0.918 RESID 42 (D): N 115.706 115.706 118.191 -2.485 RESID 42 (D): HA 4.693 4.693 4.946 -0.253 RESID 42 (D): CB 41.207 41.207 45.203 -3.996 RESID 42 (D): H 7.353 7.353 7.492 -0.139 RESID 43 (V): N 122.699 122.699 122.541 0.158 RESID 43 (V): HA 4.691 4.691 4.296 0.395 RESID 43 (V): CB 31.847 31.847 33.697 -1.850 RESID 43 (V): H 7.451 7.451 8.588 -1.137 RESID 44 (Y): N 126.254 126.254 127.182 -0.928 RESID 44 (Y): HA 5.095 5.095 4.661 0.434 RESID 44 (Y): CA 52.512 52.512 56.686 -4.174 RESID 44 (Y): H 9.156 9.156 7.591 1.565 RESID 45 (I): N 129.723 129.723 121.069 8.654 RESID 45 (I): HA 4.280 4.280 4.282 -0.002 RESID 45 (I): CB 35.778 35.778 39.977 -4.199 RESID 45 (I): H 8.201 8.201 7.439 0.762 RESID 46 (P): HA 3.705 3.705 4.373 -0.668 RESID 46 (P): CA 59.668 59.668 63.256 -3.588 RESID 47 (R): N 119.862 119.862 119.089 0.773 RESID 47 (R): HA 4.642 4.642 4.075 0.567 RESID 47 (R): CB 29.579 29.579 30.498 -0.919 RESID 47 (R): H 8.340 8.340 7.360 0.980 RESID 48 (D): N 123.986 123.986 119.996 3.990 RESID 48 (D): HA 4.380 4.380 4.431 -0.051 RESID 48 (D): CA 52.101 52.101 56.063 -3.962 RESID 48 (D): CB 40.610 40.610 40.894 -0.284 RESID 48 (D): H 8.681 8.681 8.526 0.155 RESID 49 (R): N 126.275 126.275 124.885 1.390 RESID 49 (R): HA 3.812 3.812 3.857 -0.045 RESID 49 (R): CA 55.307 55.307 57.819 -2.512 RESID 49 (R): CB 27.169 27.169 29.750 -2.581 RESID 49 (R): H 8.738 8.738 8.587 0.151 RESID 50 (Y): N 117.791 117.791 112.694 5.097 RESID 50 (Y): HA 4.596 4.596 4.742 -0.146 RESID 50 (Y): CB 35.574 35.574 39.738 -4.164 RESID 50 (Y): H 8.523 8.523 7.628 0.895 RESID 51 (T): N 110.505 110.505 109.016 1.489 RESID 51 (T): HA 4.235 4.235 4.513 -0.278 RESID 51 (T): CA 59.228 59.228 61.169 -1.941 RESID 51 (T): CB 67.318 67.318 70.559 -3.241 RESID 51 (T): H 9.066 9.066 7.428 1.638 RESID 52 (K): N 113.729 113.729 119.886 -6.157 RESID 52 (K): HA 3.931 3.931 3.944 -0.013 RESID 52 (K): CA 54.646 54.646 57.591 -2.945 RESID 52 (K): H 7.860 7.860 8.160 -0.300 RESID 53 (E): N 119.127 119.127 116.340 2.787 RESID 53 (E): HA 4.340 4.340 4.381 -0.041 RESID 53 (E): CA 53.567 53.567 55.856 -2.289 RESID 53 (E): H 7.721 7.721 8.530 -0.809 RESID 54 (S): N 116.299 116.299 114.462 1.837 RESID 54 (S): HA 4.333 4.333 4.738 -0.405 RESID 54 (S): CB 61.019 61.019 63.966 -2.947 RESID 54 (S): H 8.654 8.654 8.144 0.510 RESID 55 (R): N 121.221 121.221 121.524 -0.303 RESID 55 (R): HA 4.133 4.133 4.157 -0.024 RESID 55 (R): CA 55.375 55.375 56.980 -1.605 RESID 55 (R): CB 28.161 28.161 29.913 -1.752 RESID 55 (R): H 8.012 8.012 7.769 0.243 RESID 56 (G): N 106.752 106.752 107.041 -0.289 RESID 56 (G): CA 42.905 42.905 45.337 -2.432 RESID 56 (G): H 8.405 8.405 8.485 -0.080 RESID 57 (F): N 112.983 112.983 115.848 -2.865 RESID 57 (F): HA 5.596 5.596 4.926 0.670 RESID 57 (F): CA 51.481 51.481 55.170 -3.689 RESID 57 (F): CB 39.229 39.229 40.190 -0.960 RESID 57 (F): H 6.914 6.914 7.415 -0.501 RESID 58 (A): N 118.236 118.236 120.548 -2.312 RESID 58 (A): HA 4.767 4.767 4.094 0.673 RESID 58 (A): CA 46.720 46.720 51.031 -4.311 RESID 58 (A): CB 23.251 23.251 21.603 1.648 RESID 58 (A): H 8.821 8.821 8.040 0.781 RESID 59 (F): N 115.842 115.842 120.081 -4.239 RESID 59 (F): HA 5.701 5.701 5.006 0.695 RESID 59 (F): CA 53.534 53.534 56.183 -2.649 RESID 59 (F): H 8.991 8.991 8.582 0.409 RESID 60 (V): N 122.916 122.916 124.604 -1.688 RESID 60 (V): HA 4.254 4.254 4.129 0.125 RESID 60 (V): CA 58.598 58.598 62.528 -3.930 RESID 60 (V): CB 30.714 30.714 32.520 -1.806 RESID 60 (V): H 8.625 8.625 7.817 0.808 RESID 61 (R): N 124.385 124.385 121.581 2.804 RESID 61 (R): HA 5.411 5.411 5.145 0.266 RESID 61 (R): CA 50.673 50.673 54.845 -4.172 RESID 61 (R): CB 29.124 29.124 34.671 -5.547 RESID 61 (R): H 8.780 8.780 8.610 0.170 RESID 62 (F): N 122.679 122.679 117.935 4.744 RESID 62 (F): HA 4.851 4.851 5.561 -0.710 RESID 62 (F): CA 54.520 54.520 55.691 -1.171 RESID 62 (F): CB 39.441 39.441 43.152 -3.711 RESID 62 (F): H 9.251 9.251 8.241 1.010 RESID 63 (H): N 119.799 119.799 116.564 3.235 RESID 63 (H): HA 4.359 4.359 5.082 -0.723 RESID 63 (H): CA 56.936 56.936 55.928 1.008 RESID 63 (H): CB 27.011 27.011 31.826 -4.815 RESID 63 (H): H 8.022 8.022 9.072 -1.050 RESID 64 (D): N 119.751 119.751 118.698 1.053 RESID 64 (D): HA 5.055 5.055 5.021 0.034 RESID 64 (D): CA 50.044 50.044 52.911 -2.867 RESID 64 (D): CB 40.993 40.993 43.574 -2.581 RESID 64 (D): H 9.140 9.140 7.911 1.229 RESID 65 (K): N 127.656 127.656 125.039 2.617 RESID 65 (K): HA 3.840 3.840 4.018 -0.178 RESID 65 (K): CA 56.957 56.957 59.058 -2.101 RESID 65 (K): CB 30.072 30.072 32.318 -2.246 RESID 65 (K): H 8.779 8.779 8.732 0.047 RESID 66 (R): N 118.552 118.552 118.284 0.268 RESID 66 (R): HA 4.068 4.068 4.190 -0.122 RESID 66 (R): CB 26.514 26.514 30.046 -3.532 RESID 66 (R): H 8.598 8.598 8.933 -0.335 RESID 67 (D): N 119.596 119.596 121.108 -1.512 RESID 67 (D): HA 4.203 4.203 4.685 -0.482 RESID 67 (D): CA 53.955 53.955 56.766 -2.811 RESID 67 (D): H 7.079 7.079 7.808 -0.729 RESID 68 (A): N 119.561 119.561 122.647 -3.086 RESID 68 (A): HA 2.896 2.896 3.750 -0.854 RESID 68 (A): CA 51.522 51.522 54.838 -3.316 RESID 68 (A): CB 15.355 15.355 18.480 -3.124 RESID 68 (A): H 6.810 6.810 7.902 -1.092 RESID 69 (E): N 117.453 117.453 118.546 -1.093 RESID 69 (E): HA 3.648 3.648 3.997 -0.349 RESID 69 (E): CA 56.927 56.927 59.155 -2.228 RESID 69 (E): CB 26.724 26.724 29.618 -2.894 RESID 69 (E): H 8.008 8.008 8.217 -0.209 RESID 70 (D): N 120.370 120.370 119.881 0.489 RESID 70 (D): HA 4.268 4.268 4.504 -0.236 RESID 70 (D): CA 54.239 54.239 56.877 -2.638 RESID 70 (D): CB 37.290 37.290 40.399 -3.109 RESID 70 (D): H 8.008 8.008 7.666 0.342 RESID 71 (A): N 122.195 122.195 121.579 0.616 RESID 71 (A): HA 2.827 2.827 3.742 -0.915 RESID 71 (A): CA 51.472 51.472 54.765 -3.293 RESID 71 (A): CB 16.928 16.928 18.053 -1.125 RESID 71 (A): H 8.123 8.123 7.610 0.513 RESID 72 (M): N 118.587 118.587 113.526 5.061 RESID 72 (M): HA 3.644 3.644 4.367 -0.723 RESID 72 (M): CA 57.019 57.019 58.156 -1.137 RESID 72 (M): CB 30.002 30.002 32.819 -2.817 RESID 72 (M): H 8.303 8.303 7.607 0.696 RESID 73 (D): N 116.865 116.865 121.369 -4.504 RESID 73 (D): HA 4.319 4.319 4.473 -0.154 RESID 73 (D): CB 37.919 37.919 40.963 -3.044 RESID 73 (D): H 7.696 7.696 7.878 -0.182 RESID 74 (A): N 118.013 118.013 117.841 0.172 RESID 74 (A): HA 4.112 4.112 4.488 -0.376 RESID 74 (A): CA 51.058 51.058 52.861 -1.803 RESID 74 (A): CB 17.366 17.366 20.522 -3.156 RESID 74 (A): H 7.298 7.298 7.498 -0.200 RESID 75 (M): N 112.292 112.292 115.567 -3.275 RESID 75 (M): HA 4.729 4.729 4.588 0.141 RESID 75 (M): CA 50.438 50.438 55.247 -4.809 RESID 75 (M): H 8.041 8.041 7.486 0.555 RESID 76 (D): N 119.960 119.960 120.620 -0.660 RESID 76 (D): HA 4.390 4.390 4.431 -0.041 RESID 76 (D): CA 54.835 54.835 56.118 -1.283 RESID 76 (D): CB 38.427 38.427 41.013 -2.586 RESID 76 (D): H 7.800 7.800 7.727 0.073 RESID 77 (G): N 117.720 117.720 114.923 2.797 RESID 77 (G): CA 42.772 42.772 45.306 -2.534 RESID 77 (G): H 8.604 8.604 8.685 -0.081 RESID 78 (A): N 123.735 123.735 122.471 1.264 RESID 78 (A): HA 4.303 4.303 4.455 -0.152 RESID 78 (A): CA 49.091 49.091 51.956 -2.865 RESID 78 (A): CB 17.192 17.192 20.514 -3.322 RESID 78 (A): H 7.912 7.912 7.511 0.402 RESID 79 (V): N 118.725 118.725 116.117 2.608 RESID 79 (V): HA 4.627 4.627 4.555 0.072 RESID 79 (V): CB 29.698 29.698 34.965 -5.268 RESID 79 (V): H 8.068 8.068 8.001 0.067 RESID 80 (L): N 129.443 129.443 127.721 1.722 RESID 80 (L): HA 4.550 4.550 4.348 0.202 RESID 80 (L): CB 42.418 42.418 42.592 -0.174 RESID 80 (L): H 8.889 8.889 8.754 0.135 RESID 81 (D): N 129.558 129.558 115.901 13.657 RESID 81 (D): HA 4.227 4.227 4.690 -0.463 RESID 81 (D): CA 52.030 52.030 54.430 -2.400 RESID 81 (D): CB 37.032 37.032 42.235 -5.203 RESID 81 (D): H 9.425 9.425 7.788 1.637 RESID 82 (G): N 100.653 100.653 107.367 -6.714 RESID 82 (G): CA 42.597 42.597 44.952 -2.355 RESID 82 (G): H 8.005 8.005 8.281 -0.276 RESID 83 (R): N 120.115 120.115 119.546 0.569 RESID 83 (R): HA 4.543 4.543 4.688 -0.145 RESID 83 (R): CA 51.375 51.375 54.754 -3.379 RESID 83 (R): CB 30.333 30.333 31.683 -1.350 RESID 83 (R): H 7.494 7.494 8.010 -0.516 RESID 84 (E): N 121.248 121.248 118.881 2.367 RESID 84 (E): HA 4.301 4.301 5.262 -0.961 RESID 84 (E): CA 53.137 53.137 55.201 -2.064 RESID 84 (E): CB 26.935 26.935 32.199 -5.264 RESID 84 (E): H 8.349 8.349 8.361 -0.012 RESID 85 (L): N 128.085 128.085 117.969 10.116 RESID 85 (L): HA 4.557 4.557 4.805 -0.248 RESID 85 (L): CB 40.575 40.575 46.010 -5.435 RESID 85 (L): H 9.361 9.361 7.988 1.373 RESID 86 (R): N 121.116 121.116 120.526 0.590 RESID 86 (R): HA 5.165 5.165 5.273 -0.108 RESID 86 (R): CA 51.312 51.312 53.892 -2.580 RESID 86 (R): CB 29.376 29.376 34.065 -4.689 RESID 86 (R): H 7.484 7.484 8.706 -1.222 RESID 87 (V): N 126.175 126.175 123.674 2.501 RESID 87 (V): HA 5.013 5.013 4.974 0.039 RESID 87 (V): CA 58.310 58.310 61.644 -3.334 RESID 87 (V): CB 31.333 31.333 34.787 -3.454 RESID 87 (V): H 9.376 9.376 8.399 0.977 RESID 88 (Q): N 122.141 122.141 123.140 -0.999 RESID 88 (Q): HA 4.979 4.979 4.643 0.336 RESID 88 (Q): CA 50.631 50.631 53.203 -2.572 RESID 88 (Q): CB 30.515 30.515 31.581 -1.065 RESID 88 (Q): H 8.496 8.496 8.785 -0.289 RESID 89 (M): N 121.805 121.805 120.510 1.295 RESID 89 (M): HA 4.597 4.597 4.341 0.256 RESID 89 (M): CB 28.654 28.654 32.724 -4.070 RESID 89 (M): H 8.738 8.738 8.707 0.031 RESID 90 (A): N 127.625 127.625 128.904 -1.279 RESID 90 (A): HA 4.595 4.595 4.364 0.231 RESID 90 (A): CB 16.432 16.432 19.779 -3.347 RESID 90 (A): H 8.643 8.643 8.393 0.250 RESID 91 (R): HA 4.200 4.200 4.226 -0.026 RESID 91 (R): CA 54.040 54.040 56.015 -1.975 RESID 91 (R): CB 28.411 28.411 30.157 -1.746 RESID 91 (R): H 10.211 10.211 8.574 1.637 RESID 92 (Y): N 120.061 120.061 118.679 1.382 RESID 92 (Y): CB 36.766 36.766 40.078 -3.312 RESID 92 (Y): H 8.170 8.170 7.555 0.615 RESID 93 (G): N 109.723 109.723 108.001 1.722 RESID 93 (G): CA 41.898 41.898 45.200 -3.302 RESID 93 (G): H 8.318 8.318 8.519 -0.201 RESID 94 (R): N 120.983 120.983 120.095 0.888 RESID 94 (R): HA 4.207 4.207 4.493 -0.286 RESID 94 (R): CB 28.149 28.149 31.301 -3.152 RESID 94 (R): H 8.049 8.049 7.902 0.147 RESID 97 (D): N 119.731 119.731 117.772 1.959 RESID 97 (D): HA 4.504 4.504 4.731 -0.227 RESID 97 (D): CB 38.288 38.288 41.932 -3.644 RESID 97 (D): H 8.189 8.189 7.884 0.305 RESID 98 (S): N 115.957 115.957 117.139 -1.182 RESID 98 (S): HA 4.292 4.292 4.489 -0.197 RESID 98 (S): CA 55.578 55.578 58.357 -2.779 RESID 98 (S): H 8.071 8.071 8.575 -0.504 RESID 99 (H): CB 26.829 26.829 31.252 -4.423 RESID 100 (H): CB 26.620 26.620 31.088 -4.468 RESID 100 (H): H 8.293 8.293 8.889 -0.596 N HA C CA CB H RESID 3 (Y): 1.955 -0.173 ----- ----- -4.539 0.709 RESID 4 (G): 0.834 ----- ----- -2.786 ----- -0.013 RESID 5 (R): -1.246 0.159 ----- ----- ----- -0.368 RESID 8 (P): ----- -0.178 ----- -2.451 -3.617 ----- RESID 9 (D): 2.119 0.307 ----- ----- -2.815 -0.181 RESID 10 (V): -0.970 0.203 ----- -5.088 -3.290 -0.499 RESID 11 (E): 3.146 -0.208 ----- -2.015 -2.969 -0.189 RESID 12 (G): 0.994 ----- ----- -3.132 ----- 0.049 RESID 13 (M): -0.226 ----- ----- ----- -5.721 -0.049 RESID 14 (T): 2.967 0.167 ----- ----- -2.112 0.710 RESID 15 (S): 7.663 0.561 ----- -1.297 -1.575 0.547 RESID 16 (L): -1.078 0.726 ----- ----- -2.447 1.793 RESID 17 (K): 2.339 -1.148 ----- ----- -4.613 0.253 RESID 18 (V): 10.479 -0.238 ----- ----- -5.016 1.232 RESID 19 (D): 1.748 0.186 ----- -1.787 -2.029 0.138 RESID 20 (N): -2.040 0.154 ----- ----- -4.049 -0.318 RESID 21 (L): 1.884 -0.026 ----- ----- -1.283 -0.280 RESID 22 (T): 1.534 -0.342 ----- -2.155 -3.052 0.341 RESID 23 (Y): 3.768 -0.178 ----- -2.491 -3.240 -0.515 RESID 24 (R): -1.420 -0.286 ----- -1.821 -4.068 -0.140 RESID 25 (T): 1.789 -0.206 ----- -2.327 -3.852 -0.164 RESID 26 (S): 7.433 -0.142 ----- -2.963 -3.594 0.262 RESID 27 (P): ----- -0.380 ----- -2.007 ----- ----- RESID 28 (D): -2.821 -0.102 ----- -3.675 -2.147 -0.732 RESID 29 (T): 2.348 -0.226 ----- -2.538 -3.038 -0.293 RESID 30 (L): -2.529 -0.226 ----- -2.981 -1.731 -0.393 RESID 31 (R): 0.207 -0.466 ----- -0.750 ----- 0.717 RESID 32 (R): -2.846 -0.202 ----- -2.746 -3.046 -0.020 RESID 33 (V): -1.191 0.039 ----- -3.117 -2.303 -0.679 RESID 34 (F): -0.837 -0.437 ----- ----- -4.193 0.536 RESID 35 (E): -2.622 0.763 ----- -4.608 -3.499 0.575 RESID 36 (K): 0.078 -0.290 ----- -3.404 -2.973 -1.139 RESID 37 (Y): -3.819 -0.163 ----- -3.878 -2.881 -0.349 RESID 38 (G): 1.012 ----- ----- -3.284 ----- -0.112 RESID 39 (R): -6.051 0.177 ----- -2.208 ----- -0.501 RESID 40 (V): 3.603 0.206 ----- -1.937 -0.314 0.776 RESID 41 (G): 4.437 ----- ----- -3.511 ----- 0.918 RESID 42 (D): -2.485 -0.253 ----- ----- -3.996 -0.139 RESID 43 (V): 0.158 0.395 ----- ----- -1.850 -1.137 RESID 44 (Y): -0.928 0.434 ----- -4.174 ----- 1.565 RESID 45 (I): 8.654 -0.002 ----- ----- -4.199 0.762 RESID 46 (P): ----- -0.668 ----- -3.588 ----- ----- RESID 47 (R): 0.773 0.567 ----- ----- -0.919 0.980 RESID 48 (D): 3.990 -0.051 ----- -3.962 -0.284 0.155 RESID 49 (R): 1.390 -0.045 ----- -2.512 -2.581 0.151 RESID 50 (Y): 5.097 -0.146 ----- ----- -4.164 0.895 RESID 51 (T): 1.489 -0.278 ----- -1.941 -3.241 1.638 RESID 52 (K): -6.157 -0.013 ----- -2.945 ----- -0.300 RESID 53 (E): 2.787 -0.041 ----- -2.289 ----- -0.809 RESID 54 (S): 1.837 -0.405 ----- ----- -2.947 0.510 RESID 55 (R): -0.303 -0.024 ----- -1.605 -1.752 0.243 RESID 56 (G): -0.289 ----- ----- -2.432 ----- -0.080 RESID 57 (F): -2.865 0.670 ----- -3.689 -0.960 -0.501 RESID 58 (A): -2.312 0.673 ----- -4.311 1.648 0.781 RESID 59 (F): -4.239 0.695 ----- -2.649 ----- 0.409 RESID 60 (V): -1.688 0.125 ----- -3.930 -1.806 0.808 RESID 61 (R): 2.804 0.266 ----- -4.172 -5.547 0.170 RESID 62 (F): 4.744 -0.710 ----- -1.171 -3.711 1.010 RESID 63 (H): 3.235 -0.723 ----- 1.008 -4.815 -1.050 RESID 64 (D): 1.053 0.034 ----- -2.867 -2.581 1.229 RESID 65 (K): 2.617 -0.178 ----- -2.101 -2.246 0.047 RESID 66 (R): 0.268 -0.122 ----- ----- -3.532 -0.335 RESID 67 (D): -1.512 -0.482 ----- -2.811 ----- -0.729 RESID 68 (A): -3.086 -0.854 ----- -3.316 -3.124 -1.092 RESID 69 (E): -1.093 -0.349 ----- -2.228 -2.894 -0.209 RESID 70 (D): 0.489 -0.236 ----- -2.638 -3.109 0.342 RESID 71 (A): 0.616 -0.915 ----- -3.293 -1.125 0.513 RESID 72 (M): 5.061 -0.723 ----- -1.137 -2.817 0.696 RESID 73 (D): -4.504 -0.154 ----- ----- -3.044 -0.182 RESID 74 (A): 0.172 -0.376 ----- -1.803 -3.156 -0.200 RESID 75 (M): -3.275 0.141 ----- -4.809 ----- 0.555 RESID 76 (D): -0.660 -0.041 ----- -1.283 -2.586 0.073 RESID 77 (G): 2.797 ----- ----- -2.534 ----- -0.081 RESID 78 (A): 1.264 -0.152 ----- -2.865 -3.322 0.402 RESID 79 (V): 2.608 0.072 ----- ----- -5.268 0.067 RESID 80 (L): 1.722 0.202 ----- ----- -0.174 0.135 RESID 81 (D): 13.657 -0.463 ----- -2.400 -5.203 1.637 RESID 82 (G): -6.714 ----- ----- -2.355 ----- -0.276 RESID 83 (R): 0.569 -0.145 ----- -3.379 -1.350 -0.516 RESID 84 (E): 2.367 -0.961 ----- -2.064 -5.264 -0.012 RESID 85 (L): 10.116 -0.248 ----- ----- -5.435 1.373 RESID 86 (R): 0.590 -0.108 ----- -2.580 -4.689 -1.222 RESID 87 (V): 2.501 0.039 ----- -3.334 -3.454 0.977 RESID 88 (Q): -0.999 0.336 ----- -2.572 -1.065 -0.289 RESID 89 (M): 1.295 0.256 ----- ----- -4.070 0.031 RESID 90 (A): -1.279 0.231 ----- ----- -3.347 0.250 RESID 91 (R): ----- -0.026 ----- -1.975 -1.746 1.637 RESID 92 (Y): 1.382 ----- ----- ----- -3.312 0.615 RESID 93 (G): 1.722 ----- ----- -3.302 ----- -0.201 RESID 94 (R): 0.888 -0.286 ----- ----- -3.152 0.147 RESID 97 (D): 1.959 -0.227 ----- ----- -3.644 0.305 RESID 98 (S): -1.182 -0.197 ----- -2.779 ----- -0.504 RESID 99 (H): ----- ----- ----- ----- -4.423 ----- RESID 100 (H): ----- ----- ----- ----- -4.468 -0.596 DATA CS_STAT_INFO N RMS: 3.562 ppm Count: 89 Average Difference: -0.890 +/- 3.468 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 99 Average Difference: 0.091 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.886 ppm Count: 66 Average Difference: 2.704 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 3.343 ppm Count: 75 Average Difference: 3.037 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 91 Average Difference: -0.139 +/- 0.677 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 115.263 1.161 RESID 2 (S): HA 4.388 4.388 4.529 -0.141 RESID 2 (S): CA 55.432 55.432 57.998 -2.566 RESID 2 (S): CB 60.935 60.935 64.070 -3.135 RESID 2 (S): H 8.112 8.112 8.578 -0.466 RESID 3 (Y): N 121.580 121.580 119.821 1.759 RESID 3 (Y): HA 4.637 4.637 4.794 -0.157 RESID 3 (Y): CB 35.822 35.822 39.915 -4.093 RESID 3 (Y): H 8.182 8.182 7.522 0.660 RESID 4 (G): N 109.681 109.681 108.445 1.236 RESID 4 (G): CA 42.434 42.434 45.100 -2.666 RESID 4 (G): H 8.361 8.361 8.352 0.009 RESID 5 (R): N 120.061 120.061 121.426 -1.365 RESID 5 (R): HA 4.579 4.579 4.268 0.311 RESID 5 (R): H 7.950 7.950 8.346 -0.396 RESID 8 (P): HA 4.276 4.276 4.426 -0.150 RESID 8 (P): CA 60.335 60.335 64.525 -4.190 RESID 8 (P): CB 28.836 28.836 31.752 -2.916 RESID 9 (D): N 117.712 117.712 117.963 -0.251 RESID 9 (D): HA 4.547 4.547 4.724 -0.177 RESID 9 (D): CB 36.986 36.986 40.806 -3.820 RESID 9 (D): H 8.479 8.479 7.924 0.555 RESID 10 (V): N 118.590 118.590 117.300 1.290 RESID 10 (V): HA 4.024 4.024 4.021 0.003 RESID 10 (V): CA 60.015 60.015 63.633 -3.619 RESID 10 (V): CB 28.938 28.938 31.343 -2.405 RESID 10 (V): H 7.627 7.627 7.238 0.389 RESID 11 (E): N 122.294 122.294 118.740 3.554 RESID 11 (E): HA 4.043 4.043 4.495 -0.452 RESID 11 (E): CA 55.341 55.341 56.282 -0.941 RESID 11 (E): CB 26.350 26.350 29.917 -3.567 RESID 11 (E): H 8.507 8.507 8.072 0.435 RESID 12 (G): N 107.496 107.496 107.336 0.160 RESID 12 (G): CA 42.239 42.239 45.521 -3.282 RESID 12 (G): H 8.063 8.063 8.047 0.016 RESID 13 (M): N 118.513 118.513 118.137 0.376 RESID 13 (M): CB 30.961 30.961 36.704 -5.743 RESID 13 (M): H 7.462 7.462 7.503 -0.041 RESID 14 (T): N 119.367 119.367 115.817 3.550 RESID 14 (T): HA 4.524 4.524 4.345 0.179 RESID 14 (T): CB 67.348 67.348 69.321 -1.973 RESID 14 (T): H 9.031 9.031 8.404 0.627 RESID 15 (S): N 123.278 123.278 116.364 6.914 RESID 15 (S): HA 5.230 5.230 4.833 0.397 RESID 15 (S): CA 56.244 56.244 57.206 -0.962 RESID 15 (S): CB 61.823 61.823 64.181 -2.358 RESID 15 (S): H 9.223 9.223 8.911 0.312 RESID 16 (L): N 123.351 123.351 125.396 -2.045 RESID 16 (L): HA 5.027 5.027 4.242 0.785 RESID 16 (L): CB 40.969 40.969 43.453 -2.484 RESID 16 (L): H 9.396 9.396 7.668 1.728 RESID 17 (K): N 124.202 124.202 121.142 3.060 RESID 17 (K): HA 4.610 4.610 5.668 -1.058 RESID 17 (K): CB 32.081 32.081 36.604 -4.523 RESID 17 (K): H 9.263 9.263 9.100 0.163 RESID 18 (V): N 130.111 130.111 119.089 11.022 RESID 18 (V): HA 4.755 4.755 4.795 -0.040 RESID 18 (V): CB 30.590 30.590 35.771 -5.181 RESID 18 (V): H 9.247 9.247 7.951 1.296 RESID 19 (D): N 125.168 125.168 122.550 2.618 RESID 19 (D): HA 5.220 5.220 5.110 0.110 RESID 19 (D): CA 50.511 50.511 51.974 -1.463 RESID 19 (D): CB 42.315 42.315 43.776 -1.462 RESID 19 (D): H 9.269 9.269 9.020 0.249 RESID 20 (N): N 112.069 112.069 114.596 -2.527 RESID 20 (N): HA 4.533 4.533 4.331 0.202 RESID 20 (N): CB 34.471 34.471 38.602 -4.131 RESID 20 (N): H 8.434 8.434 8.716 -0.282 RESID 21 (L): N 115.213 115.213 112.928 2.285 RESID 21 (L): HA 4.361 4.361 4.416 -0.055 RESID 21 (L): CB 40.669 40.669 41.963 -1.294 RESID 21 (L): H 7.446 7.446 7.647 -0.201 RESID 22 (T): N 111.646 111.646 109.735 1.911 RESID 22 (T): HA 4.358 4.358 4.700 -0.342 RESID 22 (T): CA 57.847 57.847 60.306 -2.459 RESID 22 (T): CB 67.874 67.874 71.076 -3.202 RESID 22 (T): H 8.341 8.341 8.019 0.322 RESID 23 (Y): N 121.961 121.961 119.857 2.104 RESID 23 (Y): HA 4.332 4.332 4.518 -0.186 RESID 23 (Y): CA 56.013 56.013 58.628 -2.615 RESID 23 (Y): CB 34.030 34.030 37.730 -3.700 RESID 23 (Y): H 8.574 8.574 9.354 -0.780 RESID 24 (R): N 115.017 115.017 117.266 -2.249 RESID 24 (R): HA 4.243 4.243 4.334 -0.091 RESID 24 (R): CA 52.918 52.918 55.017 -2.099 RESID 24 (R): CB 27.167 27.167 30.973 -3.806 RESID 24 (R): H 7.306 7.306 7.599 -0.293 RESID 25 (T): N 119.202 119.202 118.022 1.180 RESID 25 (T): HA 4.028 4.028 4.266 -0.238 RESID 25 (T): CA 62.017 62.017 64.547 -2.530 RESID 25 (T): CB 65.531 65.531 69.579 -4.048 RESID 25 (T): H 7.336 7.336 7.604 -0.268 RESID 26 (S): N 124.278 124.278 115.553 8.725 RESID 26 (S): HA 4.844 4.844 5.138 -0.294 RESID 26 (S): CA 52.638 52.638 55.377 -2.739 RESID 26 (S): CB 61.560 61.560 64.765 -3.205 RESID 26 (S): H 8.341 8.341 8.579 -0.238 RESID 27 (P): HA 4.013 4.013 4.362 -0.349 RESID 27 (P): CA 62.775 62.775 65.098 -2.323 RESID 28 (D): N 115.653 115.653 117.765 -2.112 RESID 28 (D): HA 4.374 4.374 4.657 -0.283 RESID 28 (D): CA 54.447 54.447 57.005 -2.558 RESID 28 (D): CB 38.036 38.036 41.175 -3.139 RESID 28 (D): H 8.012 8.012 8.478 -0.466 RESID 29 (T): N 118.138 118.138 116.248 1.890 RESID 29 (T): HA 3.902 3.902 4.087 -0.185 RESID 29 (T): CA 62.742 62.742 66.070 -3.328 RESID 29 (T): CB 65.388 65.388 68.618 -3.231 RESID 29 (T): H 7.772 7.772 7.988 -0.216 RESID 30 (L): N 118.852 118.852 121.395 -2.543 RESID 30 (L): HA 4.048 4.048 4.289 -0.241 RESID 30 (L): CA 54.961 54.961 58.044 -3.083 RESID 30 (L): CB 39.534 39.534 41.257 -1.723 RESID 30 (L): H 7.434 7.434 7.899 -0.465 RESID 31 (R): N 119.106 119.106 118.640 0.466 RESID 31 (R): HA 3.628 3.628 4.090 -0.462 RESID 31 (R): CA 57.985 57.985 58.759 -0.774 RESID 31 (R): H 8.563 8.563 7.784 0.779 RESID 32 (R): N 115.807 115.807 118.857 -3.050 RESID 32 (R): HA 4.056 4.056 4.306 -0.250 RESID 32 (R): CA 56.295 56.295 58.901 -2.607 RESID 32 (R): CB 27.358 27.358 30.658 -3.300 RESID 32 (R): H 7.780 7.780 7.829 -0.049 RESID 33 (V): N 115.238 115.238 116.125 -0.887 RESID 33 (V): HA 3.909 3.909 3.857 0.052 RESID 33 (V): CA 62.241 62.241 65.558 -3.317 RESID 33 (V): CB 29.263 29.263 31.797 -2.534 RESID 33 (V): H 7.778 7.778 8.516 -0.738 RESID 34 (F): N 116.326 116.326 117.111 -0.785 RESID 34 (F): HA 4.502 4.502 4.978 -0.476 RESID 34 (F): CB 36.139 36.139 40.585 -4.446 RESID 34 (F): H 8.256 8.256 7.771 0.485 RESID 35 (E): N 119.225 119.225 121.894 -2.669 RESID 35 (E): HA 5.062 5.062 4.185 0.877 RESID 35 (E): CA 54.671 54.671 59.753 -5.082 RESID 35 (E): CB 25.902 25.902 29.341 -3.439 RESID 35 (E): H 8.619 8.619 8.146 0.473 RESID 36 (K): N 118.414 118.414 118.124 0.290 RESID 36 (K): HA 3.886 3.886 4.158 -0.272 RESID 36 (K): CA 55.130 55.130 58.368 -3.239 RESID 36 (K): CB 28.962 28.962 31.811 -2.849 RESID 36 (K): H 6.870 6.870 7.735 -0.865 RESID 37 (Y): N 115.035 115.035 119.490 -4.455 RESID 37 (Y): HA 4.310 4.310 4.350 -0.040 RESID 37 (Y): CA 55.763 55.763 59.934 -4.171 RESID 37 (Y): CB 36.453 36.453 38.980 -2.527 RESID 37 (Y): H 7.619 7.619 7.868 -0.249 RESID 38 (G): N 104.721 104.721 105.408 -0.687 RESID 38 (G): CA 41.382 41.382 45.521 -4.139 RESID 38 (G): H 7.363 7.363 8.035 -0.672 RESID 39 (R): N 115.782 115.782 119.460 -3.678 RESID 39 (R): HA 4.378 4.378 4.615 -0.237 RESID 39 (R): CA 54.444 54.444 55.096 -0.652 RESID 39 (R): H 7.996 7.996 8.009 -0.013 RESID 40 (V): N 130.211 130.211 120.849 9.362 RESID 40 (V): HA 3.646 3.646 3.179 0.467 RESID 40 (V): CA 59.296 59.296 62.560 -3.264 RESID 40 (V): CB 30.160 30.160 31.399 -1.239 RESID 40 (V): H 8.862 8.862 8.523 0.339 RESID 41 (G): N 115.326 115.326 113.729 1.597 RESID 41 (G): CA 42.700 42.700 45.280 -2.580 RESID 41 (G): H 9.073 9.073 8.602 0.471 RESID 42 (D): N 115.706 115.706 117.831 -2.125 RESID 42 (D): HA 4.693 4.693 4.772 -0.079 RESID 42 (D): CB 41.207 41.207 43.366 -2.159 RESID 42 (D): H 7.353 7.353 7.533 -0.180 RESID 43 (V): N 122.699 122.699 120.072 2.627 RESID 43 (V): HA 4.691 4.691 4.325 0.365 RESID 43 (V): CB 31.847 31.847 34.226 -2.379 RESID 43 (V): H 7.451 7.451 8.495 -1.044 RESID 44 (Y): N 126.254 126.254 126.960 -0.706 RESID 44 (Y): HA 5.095 5.095 4.694 0.401 RESID 44 (Y): CA 52.512 52.512 56.572 -4.060 RESID 44 (Y): H 9.156 9.156 7.865 1.291 RESID 45 (I): N 129.723 129.723 121.519 8.204 RESID 45 (I): HA 4.280 4.280 4.174 0.106 RESID 45 (I): CB 35.778 35.778 39.505 -3.727 RESID 45 (I): H 8.201 8.201 7.196 1.005 RESID 46 (P): HA 3.705 3.705 4.290 -0.585 RESID 46 (P): CA 59.668 59.668 62.833 -3.165 RESID 47 (R): N 119.862 119.862 119.067 0.795 RESID 47 (R): HA 4.642 4.642 3.966 0.676 RESID 47 (R): CB 29.579 29.579 30.401 -0.822 RESID 47 (R): H 8.340 8.340 7.260 1.080 RESID 48 (D): N 123.986 123.986 121.113 2.873 RESID 48 (D): HA 4.380 4.380 4.465 -0.085 RESID 48 (D): CA 52.101 52.101 55.312 -3.211 RESID 48 (D): CB 40.610 40.610 41.491 -0.881 RESID 48 (D): H 8.681 8.681 8.474 0.207 RESID 49 (R): N 126.275 126.275 125.141 1.134 RESID 49 (R): HA 3.812 3.812 4.008 -0.196 RESID 49 (R): CA 55.307 55.307 57.153 -1.846 RESID 49 (R): CB 27.169 27.169 28.829 -1.660 RESID 49 (R): H 8.738 8.738 8.661 0.077 RESID 50 (Y): N 117.791 117.791 116.151 1.640 RESID 50 (Y): HA 4.596 4.596 4.769 -0.173 RESID 50 (Y): CB 35.574 35.574 40.139 -4.565 RESID 50 (Y): H 8.523 8.523 8.557 -0.034 RESID 51 (T): N 110.505 110.505 109.264 1.241 RESID 51 (T): HA 4.235 4.235 4.571 -0.336 RESID 51 (T): CA 59.228 59.228 61.697 -2.469 RESID 51 (T): CB 67.318 67.318 70.630 -3.312 RESID 51 (T): H 9.066 9.066 7.874 1.192 RESID 52 (K): N 113.729 113.729 118.378 -4.649 RESID 52 (K): HA 3.931 3.931 3.928 0.003 RESID 52 (K): CA 54.646 54.646 57.835 -3.189 RESID 52 (K): H 7.860 7.860 8.258 -0.398 RESID 53 (E): N 119.127 119.127 116.162 2.965 RESID 53 (E): HA 4.340 4.340 4.273 0.067 RESID 53 (E): CA 53.567 53.567 56.874 -3.307 RESID 53 (E): H 7.721 7.721 7.860 -0.139 RESID 54 (S): N 116.299 116.299 114.391 1.908 RESID 54 (S): HA 4.333 4.333 4.740 -0.407 RESID 54 (S): CB 61.019 61.019 64.083 -3.064 RESID 54 (S): H 8.654 8.654 8.045 0.609 RESID 55 (R): N 121.221 121.221 122.118 -0.897 RESID 55 (R): HA 4.133 4.133 4.033 0.100 RESID 55 (R): CA 55.375 55.375 57.325 -1.950 RESID 55 (R): CB 28.161 28.161 29.860 -1.699 RESID 55 (R): H 8.012 8.012 8.125 -0.113 RESID 56 (G): N 106.752 106.752 105.520 1.232 RESID 56 (G): CA 42.905 42.905 45.661 -2.756 RESID 56 (G): H 8.405 8.405 8.109 0.296 RESID 57 (F): N 112.983 112.983 114.892 -1.909 RESID 57 (F): HA 5.596 5.596 4.706 0.890 RESID 57 (F): CA 51.481 51.481 55.579 -4.098 RESID 57 (F): CB 39.229 39.229 39.588 -0.359 RESID 57 (F): H 6.914 6.914 7.205 -0.291 RESID 58 (A): N 118.236 118.236 120.039 -1.803 RESID 58 (A): HA 4.767 4.767 4.158 0.609 RESID 58 (A): CA 46.720 46.720 51.242 -4.522 RESID 58 (A): CB 23.251 23.251 21.694 1.557 RESID 58 (A): H 8.821 8.821 8.149 0.672 RESID 59 (F): N 115.842 115.842 121.037 -5.195 RESID 59 (F): HA 5.701 5.701 5.149 0.552 RESID 59 (F): CA 53.534 53.534 56.093 -2.559 RESID 59 (F): H 8.991 8.991 8.610 0.381 RESID 60 (V): N 122.916 122.916 124.631 -1.715 RESID 60 (V): HA 4.254 4.254 3.962 0.292 RESID 60 (V): CA 58.598 58.598 62.887 -4.289 RESID 60 (V): CB 30.714 30.714 32.538 -1.823 RESID 60 (V): H 8.625 8.625 7.811 0.814 RESID 61 (R): N 124.385 124.385 120.133 4.252 RESID 61 (R): HA 5.411 5.411 5.217 0.194 RESID 61 (R): CA 50.673 50.673 54.920 -4.247 RESID 61 (R): CB 29.124 29.124 34.702 -5.578 RESID 61 (R): H 8.780 8.780 8.297 0.483 RESID 62 (F): N 122.679 122.679 118.237 4.442 RESID 62 (F): HA 4.851 4.851 5.253 -0.402 RESID 62 (F): CA 54.520 54.520 56.795 -2.275 RESID 62 (F): CB 39.441 39.441 43.642 -4.201 RESID 62 (F): H 9.251 9.251 8.441 0.810 RESID 63 (H): N 119.799 119.799 114.416 5.383 RESID 63 (H): HA 4.359 4.359 5.069 -0.710 RESID 63 (H): CA 56.936 56.936 54.707 2.229 RESID 63 (H): CB 27.011 27.011 31.844 -4.833 RESID 63 (H): H 8.022 8.022 9.425 -1.403 RESID 64 (D): N 119.751 119.751 119.777 -0.026 RESID 64 (D): HA 5.055 5.055 4.888 0.167 RESID 64 (D): CA 50.044 50.044 52.522 -2.478 RESID 64 (D): CB 40.993 40.993 43.201 -2.208 RESID 64 (D): H 9.140 9.140 7.837 1.303 RESID 65 (K): N 127.656 127.656 127.571 0.085 RESID 65 (K): HA 3.840 3.840 4.030 -0.190 RESID 65 (K): CA 56.957 56.957 58.350 -1.393 RESID 65 (K): CB 30.072 30.072 31.928 -1.856 RESID 65 (K): H 8.779 8.779 8.695 0.084 RESID 66 (R): N 118.552 118.552 117.771 0.781 RESID 66 (R): HA 4.068 4.068 4.196 -0.128 RESID 66 (R): CB 26.514 26.514 29.753 -3.239 RESID 66 (R): H 8.598 8.598 7.784 0.814 RESID 67 (D): N 119.596 119.596 120.710 -1.114 RESID 67 (D): HA 4.203 4.203 4.583 -0.380 RESID 67 (D): CA 53.955 53.955 56.831 -2.876 RESID 67 (D): H 7.079 7.079 7.721 -0.642 RESID 68 (A): N 119.561 119.561 122.810 -3.249 RESID 68 (A): HA 2.896 2.896 3.701 -0.805 RESID 68 (A): CA 51.522 51.522 54.967 -3.445 RESID 68 (A): CB 15.355 15.355 18.410 -3.055 RESID 68 (A): H 6.810 6.810 7.904 -1.094 RESID 69 (E): N 117.453 117.453 118.171 -0.718 RESID 69 (E): HA 3.648 3.648 4.020 -0.372 RESID 69 (E): CA 56.927 56.927 58.968 -2.041 RESID 69 (E): CB 26.724 26.724 29.608 -2.884 RESID 69 (E): H 8.008 8.008 7.882 0.126 RESID 70 (D): N 120.370 120.370 119.887 0.483 RESID 70 (D): HA 4.268 4.268 4.518 -0.250 RESID 70 (D): CA 54.239 54.239 56.791 -2.551 RESID 70 (D): CB 37.290 37.290 40.428 -3.138 RESID 70 (D): H 8.008 8.008 7.656 0.352 RESID 71 (A): N 122.195 122.195 121.715 0.480 RESID 71 (A): HA 2.827 2.827 3.700 -0.873 RESID 71 (A): CA 51.472 51.472 54.753 -3.281 RESID 71 (A): CB 16.928 16.928 17.972 -1.044 RESID 71 (A): H 8.123 8.123 7.701 0.422 RESID 72 (M): N 118.587 118.587 113.576 5.011 RESID 72 (M): HA 3.644 3.644 4.359 -0.715 RESID 72 (M): CA 57.019 57.019 58.205 -1.185 RESID 72 (M): CB 30.002 30.002 32.809 -2.807 RESID 72 (M): H 8.303 8.303 7.583 0.720 RESID 73 (D): N 116.865 116.865 120.917 -4.052 RESID 73 (D): HA 4.319 4.319 4.486 -0.167 RESID 73 (D): CB 37.919 37.919 40.937 -3.018 RESID 73 (D): H 7.696 7.696 7.795 -0.099 RESID 74 (A): N 118.013 118.013 118.087 -0.074 RESID 74 (A): HA 4.112 4.112 4.493 -0.381 RESID 74 (A): CA 51.058 51.058 52.874 -1.816 RESID 74 (A): CB 17.366 17.366 20.467 -3.101 RESID 74 (A): H 7.298 7.298 7.505 -0.207 RESID 75 (M): N 112.292 112.292 115.896 -3.604 RESID 75 (M): HA 4.729 4.729 4.596 0.133 RESID 75 (M): CA 50.438 50.438 55.249 -4.811 RESID 75 (M): H 8.041 8.041 7.492 0.549 RESID 76 (D): N 119.960 119.960 120.698 -0.738 RESID 76 (D): HA 4.390 4.390 4.402 -0.012 RESID 76 (D): CA 54.835 54.835 56.253 -1.418 RESID 76 (D): CB 38.427 38.427 41.040 -2.613 RESID 76 (D): H 7.800 7.800 7.675 0.125 RESID 77 (G): N 117.720 117.720 114.825 2.895 RESID 77 (G): CA 42.772 42.772 45.278 -2.506 RESID 77 (G): H 8.604 8.604 8.432 0.172 RESID 78 (A): N 123.735 123.735 122.502 1.233 RESID 78 (A): HA 4.303 4.303 4.469 -0.166 RESID 78 (A): CA 49.091 49.091 51.834 -2.743 RESID 78 (A): CB 17.192 17.192 20.544 -3.352 RESID 78 (A): H 7.912 7.912 7.655 0.257 RESID 79 (V): N 118.725 118.725 117.660 1.065 RESID 79 (V): HA 4.627 4.627 4.856 -0.229 RESID 79 (V): CB 29.698 29.698 34.875 -5.177 RESID 79 (V): H 8.068 8.068 8.129 -0.061 RESID 80 (L): N 129.443 129.443 127.259 2.184 RESID 80 (L): HA 4.550 4.550 4.744 -0.194 RESID 80 (L): CB 42.418 42.418 45.342 -2.924 RESID 80 (L): H 8.889 8.889 8.170 0.719 RESID 81 (D): N 129.558 129.558 124.272 5.286 RESID 81 (D): HA 4.227 4.227 4.341 -0.115 RESID 81 (D): CA 52.030 52.030 55.809 -3.779 RESID 81 (D): CB 37.032 37.032 40.708 -3.675 RESID 81 (D): H 9.425 9.425 9.172 0.253 RESID 82 (G): N 100.653 100.653 102.705 -2.052 RESID 82 (G): CA 42.597 42.597 44.814 -2.217 RESID 82 (G): H 8.005 8.005 8.280 -0.275 RESID 83 (R): N 120.115 120.115 119.758 0.357 RESID 83 (R): HA 4.543 4.543 4.646 -0.103 RESID 83 (R): CA 51.375 51.375 54.450 -3.075 RESID 83 (R): CB 30.333 30.333 31.745 -1.412 RESID 83 (R): H 7.494 7.494 8.012 -0.518 RESID 84 (E): N 121.248 121.248 118.753 2.495 RESID 84 (E): HA 4.301 4.301 5.212 -0.911 RESID 84 (E): CA 53.137 53.137 55.201 -2.064 RESID 84 (E): CB 26.935 26.935 32.358 -5.423 RESID 84 (E): H 8.349 8.349 8.367 -0.018 RESID 85 (L): N 128.085 128.085 118.200 9.885 RESID 85 (L): HA 4.557 4.557 4.751 -0.194 RESID 85 (L): CB 40.575 40.575 45.845 -5.270 RESID 85 (L): H 9.361 9.361 8.009 1.352 RESID 86 (R): N 121.116 121.116 119.927 1.189 RESID 86 (R): HA 5.165 5.165 5.011 0.154 RESID 86 (R): CA 51.312 51.312 53.675 -2.363 RESID 86 (R): CB 29.376 29.376 34.681 -5.304 RESID 86 (R): H 7.484 7.484 8.511 -1.027 RESID 87 (V): N 126.175 126.175 122.186 3.989 RESID 87 (V): HA 5.013 5.013 4.840 0.173 RESID 87 (V): CA 58.310 58.310 61.176 -2.866 RESID 87 (V): CB 31.333 31.333 35.200 -3.866 RESID 87 (V): H 9.376 9.376 8.118 1.258 RESID 88 (Q): N 122.141 122.141 124.319 -2.178 RESID 88 (Q): HA 4.979 4.979 4.585 0.394 RESID 88 (Q): CA 50.631 50.631 53.557 -2.926 RESID 88 (Q): CB 30.515 30.515 31.482 -0.967 RESID 88 (Q): H 8.496 8.496 8.959 -0.463 RESID 89 (M): N 121.805 121.805 119.737 2.068 RESID 89 (M): HA 4.597 4.597 4.399 0.198 RESID 89 (M): CB 28.654 28.654 31.956 -3.302 RESID 89 (M): H 8.738 8.738 8.777 -0.039 RESID 90 (A): N 127.625 127.625 126.800 0.825 RESID 90 (A): HA 4.595 4.595 4.247 0.348 RESID 90 (A): CB 16.432 16.432 19.927 -3.495 RESID 90 (A): H 8.643 8.643 8.282 0.361 RESID 91 (R): HA 4.200 4.200 4.232 -0.032 RESID 91 (R): CA 54.040 54.040 56.005 -1.965 RESID 91 (R): CB 28.411 28.411 30.096 -1.685 RESID 91 (R): H 10.211 10.211 8.548 1.663 RESID 92 (Y): N 120.061 120.061 119.260 0.801 RESID 92 (Y): CB 36.766 36.766 40.125 -3.359 RESID 92 (Y): H 8.170 8.170 7.446 0.724 RESID 93 (G): N 109.723 109.723 108.415 1.308 RESID 93 (G): CA 41.898 41.898 45.317 -3.419 RESID 93 (G): H 8.318 8.318 8.745 -0.427 RESID 94 (R): N 120.983 120.983 118.777 2.206 RESID 94 (R): HA 4.207 4.207 4.661 -0.454 RESID 94 (R): CB 28.149 28.149 30.362 -2.213 RESID 94 (R): H 8.049 8.049 7.736 0.313 RESID 97 (D): N 119.731 119.731 116.721 3.010 RESID 97 (D): HA 4.504 4.504 4.625 -0.121 RESID 97 (D): CB 38.288 38.288 40.825 -2.537 RESID 97 (D): H 8.189 8.189 8.004 0.185 RESID 98 (S): N 115.957 115.957 114.285 1.672 RESID 98 (S): HA 4.292 4.292 4.365 -0.073 RESID 98 (S): CA 55.578 55.578 59.569 -3.991 RESID 98 (S): H 8.071 8.071 8.278 -0.207 RESID 99 (H): CB 26.829 26.829 31.029 -4.200 RESID 100 (H): CB 26.620 26.620 33.398 -6.778 RESID 100 (H): H 8.293 8.293 8.520 -0.227 N HA C CA CB H RESID 3 (Y): 1.759 -0.157 ----- ----- -4.093 0.660 RESID 4 (G): 1.236 ----- ----- -2.666 ----- 0.009 RESID 5 (R): -1.365 0.311 ----- ----- ----- -0.396 RESID 8 (P): ----- -0.150 ----- -4.190 -2.916 ----- RESID 9 (D): -0.251 -0.177 ----- ----- -3.820 0.555 RESID 10 (V): 1.290 0.003 ----- -3.619 -2.405 0.389 RESID 11 (E): 3.554 -0.452 ----- -0.941 -3.567 0.435 RESID 12 (G): 0.160 ----- ----- -3.282 ----- 0.016 RESID 13 (M): 0.376 ----- ----- ----- -5.743 -0.041 RESID 14 (T): 3.550 0.179 ----- ----- -1.973 0.627 RESID 15 (S): 6.914 0.397 ----- -0.962 -2.358 0.312 RESID 16 (L): -2.045 0.785 ----- ----- -2.484 1.728 RESID 17 (K): 3.060 -1.058 ----- ----- -4.523 0.163 RESID 18 (V): 11.022 -0.040 ----- ----- -5.181 1.296 RESID 19 (D): 2.618 0.110 ----- -1.463 -1.462 0.249 RESID 20 (N): -2.527 0.202 ----- ----- -4.131 -0.282 RESID 21 (L): 2.285 -0.055 ----- ----- -1.294 -0.201 RESID 22 (T): 1.911 -0.342 ----- -2.459 -3.202 0.322 RESID 23 (Y): 2.104 -0.186 ----- -2.615 -3.700 -0.780 RESID 24 (R): -2.249 -0.091 ----- -2.099 -3.806 -0.293 RESID 25 (T): 1.180 -0.238 ----- -2.530 -4.048 -0.268 RESID 26 (S): 8.725 -0.294 ----- -2.739 -3.205 -0.238 RESID 27 (P): ----- -0.349 ----- -2.323 ----- ----- RESID 28 (D): -2.112 -0.283 ----- -2.558 -3.139 -0.466 RESID 29 (T): 1.890 -0.185 ----- -3.328 -3.231 -0.216 RESID 30 (L): -2.543 -0.241 ----- -3.083 -1.723 -0.465 RESID 31 (R): 0.466 -0.462 ----- -0.774 ----- 0.779 RESID 32 (R): -3.050 -0.250 ----- -2.607 -3.300 -0.049 RESID 33 (V): -0.887 0.052 ----- -3.317 -2.534 -0.738 RESID 34 (F): -0.785 -0.476 ----- ----- -4.446 0.485 RESID 35 (E): -2.669 0.877 ----- -5.082 -3.439 0.473 RESID 36 (K): 0.290 -0.272 ----- -3.239 -2.849 -0.865 RESID 37 (Y): -4.455 -0.040 ----- -4.171 -2.527 -0.249 RESID 38 (G): -0.687 ----- ----- -4.139 ----- -0.672 RESID 39 (R): -3.678 -0.237 ----- -0.652 ----- -0.013 RESID 40 (V): 9.362 0.467 ----- -3.264 -1.239 0.339 RESID 41 (G): 1.597 ----- ----- -2.580 ----- 0.471 RESID 42 (D): -2.125 -0.079 ----- ----- -2.159 -0.180 RESID 43 (V): 2.627 0.365 ----- ----- -2.379 -1.044 RESID 44 (Y): -0.706 0.401 ----- -4.060 ----- 1.291 RESID 45 (I): 8.204 0.106 ----- ----- -3.727 1.005 RESID 46 (P): ----- -0.585 ----- -3.165 ----- ----- RESID 47 (R): 0.795 0.676 ----- ----- -0.822 1.080 RESID 48 (D): 2.873 -0.085 ----- -3.211 -0.881 0.207 RESID 49 (R): 1.134 -0.196 ----- -1.846 -1.660 0.077 RESID 50 (Y): 1.640 -0.173 ----- ----- -4.565 -0.034 RESID 51 (T): 1.241 -0.336 ----- -2.469 -3.312 1.192 RESID 52 (K): -4.649 0.003 ----- -3.189 ----- -0.398 RESID 53 (E): 2.965 0.067 ----- -3.307 ----- -0.139 RESID 54 (S): 1.908 -0.407 ----- ----- -3.064 0.609 RESID 55 (R): -0.897 0.100 ----- -1.950 -1.699 -0.113 RESID 56 (G): 1.232 ----- ----- -2.756 ----- 0.296 RESID 57 (F): -1.909 0.890 ----- -4.098 -0.359 -0.291 RESID 58 (A): -1.803 0.609 ----- -4.522 1.557 0.672 RESID 59 (F): -5.195 0.552 ----- -2.559 ----- 0.381 RESID 60 (V): -1.715 0.292 ----- -4.289 -1.823 0.814 RESID 61 (R): 4.252 0.194 ----- -4.247 -5.578 0.483 RESID 62 (F): 4.442 -0.402 ----- -2.275 -4.201 0.810 RESID 63 (H): 5.383 -0.710 ----- 2.229 -4.833 -1.403 RESID 64 (D): -0.026 0.167 ----- -2.478 -2.208 1.303 RESID 65 (K): 0.085 -0.190 ----- -1.393 -1.856 0.084 RESID 66 (R): 0.781 -0.128 ----- ----- -3.239 0.814 RESID 67 (D): -1.114 -0.380 ----- -2.876 ----- -0.642 RESID 68 (A): -3.249 -0.805 ----- -3.445 -3.055 -1.094 RESID 69 (E): -0.718 -0.372 ----- -2.041 -2.884 0.126 RESID 70 (D): 0.483 -0.250 ----- -2.551 -3.138 0.352 RESID 71 (A): 0.480 -0.873 ----- -3.281 -1.044 0.422 RESID 72 (M): 5.011 -0.715 ----- -1.185 -2.807 0.720 RESID 73 (D): -4.052 -0.167 ----- ----- -3.018 -0.099 RESID 74 (A): -0.074 -0.381 ----- -1.816 -3.101 -0.207 RESID 75 (M): -3.604 0.133 ----- -4.811 ----- 0.549 RESID 76 (D): -0.738 -0.012 ----- -1.418 -2.613 0.125 RESID 77 (G): 2.895 ----- ----- -2.506 ----- 0.172 RESID 78 (A): 1.233 -0.166 ----- -2.743 -3.352 0.257 RESID 79 (V): 1.065 -0.229 ----- ----- -5.177 -0.061 RESID 80 (L): 2.184 -0.194 ----- ----- -2.924 0.719 RESID 81 (D): 5.286 -0.115 ----- -3.779 -3.675 0.253 RESID 82 (G): -2.052 ----- ----- -2.217 ----- -0.275 RESID 83 (R): 0.357 -0.103 ----- -3.075 -1.412 -0.518 RESID 84 (E): 2.495 -0.911 ----- -2.064 -5.423 -0.018 RESID 85 (L): 9.885 -0.194 ----- ----- -5.270 1.352 RESID 86 (R): 1.189 0.154 ----- -2.363 -5.304 -1.027 RESID 87 (V): 3.989 0.173 ----- -2.866 -3.866 1.258 RESID 88 (Q): -2.178 0.394 ----- -2.926 -0.967 -0.463 RESID 89 (M): 2.068 0.198 ----- ----- -3.302 -0.039 RESID 90 (A): 0.825 0.348 ----- ----- -3.495 0.361 RESID 91 (R): ----- -0.032 ----- -1.965 -1.685 1.663 RESID 92 (Y): 0.801 ----- ----- ----- -3.359 0.724 RESID 93 (G): 1.308 ----- ----- -3.419 ----- -0.427 RESID 94 (R): 2.206 -0.454 ----- ----- -2.213 0.313 RESID 97 (D): 3.010 -0.121 ----- ----- -2.537 0.185 RESID 98 (S): 1.672 -0.073 ----- -3.991 ----- -0.207 RESID 99 (H): ----- ----- ----- ----- -4.200 ----- RESID 100 (H): ----- ----- ----- ----- -6.778 -0.227 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 89 Average Difference: -0.993 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 99 Average Difference: 0.078 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.962 ppm Count: 66 Average Difference: 2.730 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 3.357 ppm Count: 75 Average Difference: 3.052 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 91 Average Difference: -0.158 +/- 0.625 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 114.442 1.982 RESID 2 (S): HA 4.388 4.388 4.524 -0.136 RESID 2 (S): CA 55.432 55.432 57.974 -2.542 RESID 2 (S): CB 60.935 60.935 64.028 -3.093 RESID 2 (S): H 8.112 8.112 8.542 -0.430 RESID 3 (Y): N 121.580 121.580 119.701 1.879 RESID 3 (Y): HA 4.637 4.637 4.801 -0.164 RESID 3 (Y): CB 35.822 35.822 40.034 -4.212 RESID 3 (Y): H 8.182 8.182 7.541 0.641 RESID 4 (G): N 109.681 109.681 108.456 1.225 RESID 4 (G): CA 42.434 42.434 45.119 -2.685 RESID 4 (G): H 8.361 8.361 8.371 -0.010 RESID 5 (R): N 120.061 120.061 120.955 -0.894 RESID 5 (R): HA 4.579 4.579 4.296 0.283 RESID 5 (R): H 7.950 7.950 8.350 -0.400 RESID 8 (P): HA 4.276 4.276 4.508 -0.232 RESID 8 (P): CA 60.335 60.335 63.899 -3.564 RESID 8 (P): CB 28.836 28.836 30.896 -2.060 RESID 9 (D): N 117.712 117.712 116.073 1.639 RESID 9 (D): HA 4.547 4.547 4.698 -0.151 RESID 9 (D): CB 36.986 36.986 40.710 -3.724 RESID 9 (D): H 8.479 8.479 7.520 0.959 RESID 10 (V): N 118.590 118.590 117.053 1.537 RESID 10 (V): HA 4.024 4.024 3.685 0.339 RESID 10 (V): CA 60.015 60.015 64.736 -4.721 RESID 10 (V): CB 28.938 28.938 31.284 -2.346 RESID 10 (V): H 7.627 7.627 7.048 0.579 RESID 11 (E): N 122.294 122.294 119.668 2.626 RESID 11 (E): HA 4.043 4.043 4.252 -0.209 RESID 11 (E): CA 55.341 55.341 57.093 -1.752 RESID 11 (E): CB 26.350 26.350 28.873 -2.523 RESID 11 (E): H 8.507 8.507 8.391 0.116 RESID 12 (G): N 107.496 107.496 106.724 0.772 RESID 12 (G): CA 42.239 42.239 45.386 -3.147 RESID 12 (G): H 8.063 8.063 7.891 0.172 RESID 13 (M): N 118.513 118.513 119.073 -0.560 RESID 13 (M): CB 30.961 30.961 36.191 -5.230 RESID 13 (M): H 7.462 7.462 7.458 0.004 RESID 14 (T): N 119.367 119.367 116.473 2.894 RESID 14 (T): HA 4.524 4.524 4.466 0.058 RESID 14 (T): CB 67.348 67.348 69.514 -2.166 RESID 14 (T): H 9.031 9.031 8.351 0.680 RESID 15 (S): N 123.278 123.278 116.564 6.714 RESID 15 (S): HA 5.230 5.230 5.319 -0.089 RESID 15 (S): CA 56.244 56.244 57.535 -1.291 RESID 15 (S): CB 61.823 61.823 64.965 -3.142 RESID 15 (S): H 9.223 9.223 8.464 0.759 RESID 16 (L): N 123.351 123.351 128.870 -5.519 RESID 16 (L): HA 5.027 5.027 4.864 0.163 RESID 16 (L): CB 40.969 40.969 45.326 -4.357 RESID 16 (L): H 9.396 9.396 8.498 0.898 RESID 17 (K): N 124.202 124.202 127.211 -3.009 RESID 17 (K): HA 4.610 4.610 5.254 -0.644 RESID 17 (K): CB 32.081 32.081 33.419 -1.339 RESID 17 (K): H 9.263 9.263 8.452 0.811 RESID 18 (V): N 130.111 130.111 122.946 7.165 RESID 18 (V): HA 4.755 4.755 4.715 0.040 RESID 18 (V): CB 30.590 30.590 34.239 -3.650 RESID 18 (V): H 9.247 9.247 7.994 1.253 RESID 19 (D): N 125.168 125.168 124.287 0.881 RESID 19 (D): HA 5.220 5.220 4.876 0.344 RESID 19 (D): CA 50.511 50.511 52.132 -1.621 RESID 19 (D): CB 42.315 42.315 43.811 -1.496 RESID 19 (D): H 9.269 9.269 9.109 0.160 RESID 20 (N): N 112.069 112.069 117.105 -5.036 RESID 20 (N): HA 4.533 4.533 4.403 0.130 RESID 20 (N): CB 34.471 34.471 37.837 -3.366 RESID 20 (N): H 8.434 8.434 8.732 -0.298 RESID 21 (L): N 115.213 115.213 116.717 -1.504 RESID 21 (L): HA 4.361 4.361 4.996 -0.635 RESID 21 (L): CB 40.669 40.669 44.823 -4.154 RESID 21 (L): H 7.446 7.446 7.530 -0.084 RESID 22 (T): N 111.646 111.646 110.285 1.361 RESID 22 (T): HA 4.358 4.358 4.464 -0.106 RESID 22 (T): CA 57.847 57.847 60.775 -2.928 RESID 22 (T): CB 67.874 67.874 70.029 -2.155 RESID 22 (T): H 8.341 8.341 7.778 0.563 RESID 23 (Y): N 121.961 121.961 116.223 5.738 RESID 23 (Y): HA 4.332 4.332 4.695 -0.363 RESID 23 (Y): CA 56.013 56.013 58.501 -2.488 RESID 23 (Y): CB 34.030 34.030 37.267 -3.237 RESID 23 (Y): H 8.574 8.574 8.661 -0.087 RESID 24 (R): N 115.017 115.017 118.293 -3.276 RESID 24 (R): HA 4.243 4.243 4.541 -0.298 RESID 24 (R): CA 52.918 52.918 55.602 -2.683 RESID 24 (R): CB 27.167 27.167 30.738 -3.571 RESID 24 (R): H 7.306 7.306 7.432 -0.126 RESID 25 (T): N 119.202 119.202 117.256 1.946 RESID 25 (T): HA 4.028 4.028 4.224 -0.196 RESID 25 (T): CA 62.017 62.017 64.285 -2.268 RESID 25 (T): CB 65.531 65.531 69.397 -3.866 RESID 25 (T): H 7.336 7.336 7.531 -0.195 RESID 26 (S): N 124.278 124.278 116.013 8.265 RESID 26 (S): HA 4.844 4.844 4.925 -0.081 RESID 26 (S): CA 52.638 52.638 55.770 -3.132 RESID 26 (S): CB 61.560 61.560 64.688 -3.127 RESID 26 (S): H 8.341 8.341 8.296 0.045 RESID 27 (P): HA 4.013 4.013 4.391 -0.378 RESID 27 (P): CA 62.775 62.775 64.946 -2.171 RESID 28 (D): N 115.653 115.653 118.188 -2.535 RESID 28 (D): HA 4.374 4.374 4.629 -0.255 RESID 28 (D): CA 54.447 54.447 57.009 -2.562 RESID 28 (D): CB 38.036 38.036 41.265 -3.229 RESID 28 (D): H 8.012 8.012 8.570 -0.558 RESID 29 (T): N 118.138 118.138 115.269 2.869 RESID 29 (T): HA 3.902 3.902 4.059 -0.157 RESID 29 (T): CA 62.742 62.742 66.063 -3.321 RESID 29 (T): CB 65.388 65.388 68.925 -3.537 RESID 29 (T): H 7.772 7.772 7.670 0.102 RESID 30 (L): N 118.852 118.852 121.364 -2.512 RESID 30 (L): HA 4.048 4.048 4.318 -0.270 RESID 30 (L): CA 54.961 54.961 57.934 -2.973 RESID 30 (L): CB 39.534 39.534 41.360 -1.826 RESID 30 (L): H 7.434 7.434 7.739 -0.305 RESID 31 (R): N 119.106 119.106 118.724 0.382 RESID 31 (R): HA 3.628 3.628 4.078 -0.450 RESID 31 (R): CA 57.985 57.985 58.785 -0.799 RESID 31 (R): H 8.563 8.563 7.926 0.637 RESID 32 (R): N 115.807 115.807 118.815 -3.008 RESID 32 (R): HA 4.056 4.056 4.325 -0.270 RESID 32 (R): CA 56.295 56.295 58.914 -2.619 RESID 32 (R): CB 27.358 27.358 30.681 -3.323 RESID 32 (R): H 7.780 7.780 7.830 -0.050 RESID 33 (V): N 115.238 115.238 117.008 -1.770 RESID 33 (V): HA 3.909 3.909 3.829 0.080 RESID 33 (V): CA 62.241 62.241 65.649 -3.408 RESID 33 (V): CB 29.263 29.263 31.349 -2.086 RESID 33 (V): H 7.778 7.778 8.610 -0.832 RESID 34 (F): N 116.326 116.326 117.460 -1.134 RESID 34 (F): HA 4.502 4.502 4.974 -0.472 RESID 34 (F): CB 36.139 36.139 40.578 -4.439 RESID 34 (F): H 8.256 8.256 7.750 0.506 RESID 35 (E): N 119.225 119.225 122.101 -2.876 RESID 35 (E): HA 5.062 5.062 4.411 0.651 RESID 35 (E): CA 54.671 54.671 59.252 -4.581 RESID 35 (E): CB 25.902 25.902 29.419 -3.518 RESID 35 (E): H 8.619 8.619 8.084 0.535 RESID 36 (K): N 118.414 118.414 118.841 -0.427 RESID 36 (K): HA 3.886 3.886 4.171 -0.285 RESID 36 (K): CA 55.130 55.130 58.556 -3.426 RESID 36 (K): CB 28.962 28.962 31.827 -2.865 RESID 36 (K): H 6.870 6.870 7.948 -1.078 RESID 37 (Y): N 115.035 115.035 118.847 -3.812 RESID 37 (Y): HA 4.310 4.310 4.498 -0.188 RESID 37 (Y): CA 55.763 55.763 58.803 -3.040 RESID 37 (Y): CB 36.453 36.453 39.254 -2.801 RESID 37 (Y): H 7.619 7.619 8.014 -0.395 RESID 38 (G): N 104.721 104.721 103.712 1.009 RESID 38 (G): CA 41.382 41.382 44.621 -3.239 RESID 38 (G): H 7.363 7.363 7.586 -0.223 RESID 39 (R): N 115.782 115.782 121.451 -5.669 RESID 39 (R): HA 4.378 4.378 4.394 -0.016 RESID 39 (R): CA 54.444 54.444 56.494 -2.050 RESID 39 (R): H 7.996 7.996 8.235 -0.239 RESID 40 (V): N 130.211 130.211 120.341 9.870 RESID 40 (V): HA 3.646 3.646 2.659 0.987 RESID 40 (V): CA 59.296 59.296 63.727 -4.431 RESID 40 (V): CB 30.160 30.160 31.121 -0.961 RESID 40 (V): H 8.862 8.862 8.632 0.230 RESID 41 (G): N 115.326 115.326 108.108 7.218 RESID 41 (G): CA 42.700 42.700 45.929 -3.229 RESID 41 (G): H 9.073 9.073 8.352 0.721 RESID 42 (D): N 115.706 115.706 120.150 -4.444 RESID 42 (D): HA 4.693 4.693 4.923 -0.230 RESID 42 (D): CB 41.207 41.207 43.979 -2.772 RESID 42 (D): H 7.353 7.353 7.908 -0.555 RESID 43 (V): N 122.699 122.699 121.036 1.663 RESID 43 (V): HA 4.691 4.691 4.300 0.391 RESID 43 (V): CB 31.847 31.847 33.720 -1.873 RESID 43 (V): H 7.451 7.451 8.548 -1.097 RESID 44 (Y): N 126.254 126.254 127.539 -1.285 RESID 44 (Y): HA 5.095 5.095 4.685 0.410 RESID 44 (Y): CA 52.512 52.512 56.303 -3.791 RESID 44 (Y): H 9.156 9.156 7.700 1.456 RESID 45 (I): N 129.723 129.723 121.347 8.376 RESID 45 (I): HA 4.280 4.280 4.248 0.032 RESID 45 (I): CB 35.778 35.778 39.670 -3.892 RESID 45 (I): H 8.201 8.201 7.245 0.956 RESID 46 (P): HA 3.705 3.705 4.440 -0.735 RESID 46 (P): CA 59.668 59.668 63.548 -3.880 RESID 47 (R): N 119.862 119.862 116.397 3.465 RESID 47 (R): HA 4.642 4.642 3.947 0.695 RESID 47 (R): CB 29.579 29.579 29.953 -0.374 RESID 47 (R): H 8.340 8.340 7.591 0.749 RESID 48 (D): N 123.986 123.986 114.482 9.504 RESID 48 (D): HA 4.380 4.380 4.637 -0.257 RESID 48 (D): CA 52.101 52.101 53.593 -1.492 RESID 48 (D): CB 40.610 40.610 43.286 -2.676 RESID 48 (D): H 8.681 8.681 7.924 0.757 RESID 49 (R): N 126.275 126.275 117.864 8.411 RESID 49 (R): HA 3.812 3.812 4.359 -0.547 RESID 49 (R): CA 55.307 55.307 55.899 -0.592 RESID 49 (R): CB 27.169 27.169 31.148 -3.979 RESID 49 (R): H 8.738 8.738 8.333 0.405 RESID 50 (Y): N 117.791 117.791 118.878 -1.087 RESID 50 (Y): HA 4.596 4.596 4.727 -0.131 RESID 50 (Y): CB 35.574 35.574 40.719 -5.145 RESID 50 (Y): H 8.523 8.523 8.982 -0.459 RESID 51 (T): N 110.505 110.505 108.738 1.767 RESID 51 (T): HA 4.235 4.235 4.530 -0.295 RESID 51 (T): CA 59.228 59.228 61.727 -2.499 RESID 51 (T): CB 67.318 67.318 71.098 -3.780 RESID 51 (T): H 9.066 9.066 8.409 0.657 RESID 52 (K): N 113.729 113.729 120.720 -6.991 RESID 52 (K): HA 3.931 3.931 3.925 0.006 RESID 52 (K): CA 54.646 54.646 57.518 -2.872 RESID 52 (K): H 7.860 7.860 8.050 -0.190 RESID 53 (E): N 119.127 119.127 116.809 2.318 RESID 53 (E): HA 4.340 4.340 4.444 -0.104 RESID 53 (E): CA 53.567 53.567 56.589 -3.022 RESID 53 (E): H 7.721 7.721 8.413 -0.692 RESID 54 (S): N 116.299 116.299 116.938 -0.639 RESID 54 (S): HA 4.333 4.333 4.420 -0.087 RESID 54 (S): CB 61.019 61.019 62.197 -1.179 RESID 54 (S): H 8.654 8.654 8.362 0.292 RESID 55 (R): N 121.221 121.221 119.288 1.933 RESID 55 (R): HA 4.133 4.133 4.058 0.075 RESID 55 (R): CA 55.375 55.375 56.632 -1.256 RESID 55 (R): CB 28.161 28.161 29.121 -0.960 RESID 55 (R): H 8.012 8.012 7.738 0.274 RESID 56 (G): N 106.752 106.752 106.944 -0.192 RESID 56 (G): CA 42.905 42.905 45.540 -2.635 RESID 56 (G): H 8.405 8.405 7.846 0.559 RESID 57 (F): N 112.983 112.983 115.575 -2.592 RESID 57 (F): HA 5.596 5.596 4.942 0.654 RESID 57 (F): CA 51.481 51.481 55.336 -3.854 RESID 57 (F): CB 39.229 39.229 40.405 -1.176 RESID 57 (F): H 6.914 6.914 7.131 -0.217 RESID 58 (A): N 118.236 118.236 119.587 -1.351 RESID 58 (A): HA 4.767 4.767 4.227 0.540 RESID 58 (A): CA 46.720 46.720 51.530 -4.810 RESID 58 (A): CB 23.251 23.251 21.785 1.466 RESID 58 (A): H 8.821 8.821 8.183 0.638 RESID 59 (F): N 115.842 115.842 119.675 -3.833 RESID 59 (F): HA 5.701 5.701 4.966 0.735 RESID 59 (F): CA 53.534 53.534 56.156 -2.622 RESID 59 (F): H 8.991 8.991 8.757 0.234 RESID 60 (V): N 122.916 122.916 124.608 -1.692 RESID 60 (V): HA 4.254 4.254 3.990 0.264 RESID 60 (V): CA 58.598 58.598 63.093 -4.495 RESID 60 (V): CB 30.714 30.714 32.113 -1.399 RESID 60 (V): H 8.625 8.625 7.829 0.796 RESID 61 (R): N 124.385 124.385 124.449 -0.064 RESID 61 (R): HA 5.411 5.411 4.934 0.477 RESID 61 (R): CA 50.673 50.673 54.724 -4.051 RESID 61 (R): CB 29.124 29.124 32.450 -3.326 RESID 61 (R): H 8.780 8.780 8.395 0.385 RESID 62 (F): N 122.679 122.679 124.412 -1.733 RESID 62 (F): HA 4.851 4.851 4.318 0.533 RESID 62 (F): CA 54.520 54.520 58.753 -4.233 RESID 62 (F): CB 39.441 39.441 40.303 -0.862 RESID 62 (F): H 9.251 9.251 8.344 0.907 RESID 63 (H): N 119.799 119.799 115.031 4.768 RESID 63 (H): HA 4.359 4.359 5.154 -0.795 RESID 63 (H): CA 56.936 56.936 55.640 1.296 RESID 63 (H): CB 27.011 27.011 31.775 -4.764 RESID 63 (H): H 8.022 8.022 9.038 -1.016 RESID 64 (D): N 119.751 119.751 118.753 0.998 RESID 64 (D): HA 5.055 5.055 5.046 0.009 RESID 64 (D): CA 50.044 50.044 52.657 -2.612 RESID 64 (D): CB 40.993 40.993 42.883 -1.890 RESID 64 (D): H 9.140 9.140 8.119 1.021 RESID 65 (K): N 127.656 127.656 124.951 2.705 RESID 65 (K): HA 3.840 3.840 4.092 -0.252 RESID 65 (K): CA 56.957 56.957 58.609 -1.652 RESID 65 (K): CB 30.072 30.072 32.412 -2.340 RESID 65 (K): H 8.779 8.779 8.857 -0.078 RESID 66 (R): N 118.552 118.552 119.460 -0.908 RESID 66 (R): HA 4.068 4.068 4.211 -0.143 RESID 66 (R): CB 26.514 26.514 30.528 -4.014 RESID 66 (R): H 8.598 8.598 8.847 -0.249 RESID 67 (D): N 119.596 119.596 120.473 -0.877 RESID 67 (D): HA 4.203 4.203 4.650 -0.447 RESID 67 (D): CA 53.955 53.955 56.990 -3.035 RESID 67 (D): H 7.079 7.079 7.961 -0.882 RESID 68 (A): N 119.561 119.561 122.211 -2.650 RESID 68 (A): HA 2.896 2.896 3.535 -0.639 RESID 68 (A): CA 51.522 51.522 54.645 -3.123 RESID 68 (A): CB 15.355 15.355 18.626 -3.271 RESID 68 (A): H 6.810 6.810 8.016 -1.206 RESID 69 (E): N 117.453 117.453 119.409 -1.956 RESID 69 (E): HA 3.648 3.648 3.977 -0.329 RESID 69 (E): CA 56.927 56.927 59.209 -2.282 RESID 69 (E): CB 26.724 26.724 29.629 -2.905 RESID 69 (E): H 8.008 8.008 8.113 -0.105 RESID 70 (D): N 120.370 120.370 119.633 0.737 RESID 70 (D): HA 4.268 4.268 4.472 -0.204 RESID 70 (D): CA 54.239 54.239 57.095 -2.856 RESID 70 (D): CB 37.290 37.290 40.364 -3.074 RESID 70 (D): H 8.008 8.008 8.309 -0.301 RESID 71 (A): N 122.195 122.195 121.436 0.759 RESID 71 (A): HA 2.827 2.827 3.769 -0.942 RESID 71 (A): CA 51.472 51.472 54.713 -3.241 RESID 71 (A): CB 16.928 16.928 18.056 -1.128 RESID 71 (A): H 8.123 8.123 7.348 0.775 RESID 72 (M): N 118.587 118.587 113.957 4.630 RESID 72 (M): HA 3.644 3.644 4.349 -0.705 RESID 72 (M): CA 57.019 57.019 58.275 -1.256 RESID 72 (M): CB 30.002 30.002 32.785 -2.783 RESID 72 (M): H 8.303 8.303 7.721 0.582 RESID 73 (D): N 116.865 116.865 121.027 -4.162 RESID 73 (D): HA 4.319 4.319 4.476 -0.157 RESID 73 (D): CB 37.919 37.919 40.991 -3.072 RESID 73 (D): H 7.696 7.696 7.856 -0.160 RESID 74 (A): N 118.013 118.013 118.243 -0.230 RESID 74 (A): HA 4.112 4.112 4.513 -0.401 RESID 74 (A): CA 51.058 51.058 52.621 -1.563 RESID 74 (A): CB 17.366 17.366 20.681 -3.315 RESID 74 (A): H 7.298 7.298 7.421 -0.123 RESID 75 (M): N 112.292 112.292 115.193 -2.901 RESID 75 (M): HA 4.729 4.729 4.574 0.155 RESID 75 (M): CA 50.438 50.438 55.282 -4.844 RESID 75 (M): H 8.041 8.041 7.473 0.568 RESID 76 (D): N 119.960 119.960 120.911 -0.951 RESID 76 (D): HA 4.390 4.390 4.431 -0.041 RESID 76 (D): CA 54.835 54.835 56.209 -1.374 RESID 76 (D): CB 38.427 38.427 41.027 -2.600 RESID 76 (D): H 7.800 7.800 7.720 0.080 RESID 77 (G): N 117.720 117.720 114.694 3.026 RESID 77 (G): CA 42.772 42.772 45.399 -2.627 RESID 77 (G): H 8.604 8.604 8.420 0.184 RESID 78 (A): N 123.735 123.735 122.328 1.407 RESID 78 (A): HA 4.303 4.303 4.498 -0.195 RESID 78 (A): CA 49.091 49.091 51.993 -2.902 RESID 78 (A): CB 17.192 17.192 20.390 -3.197 RESID 78 (A): H 7.912 7.912 7.586 0.326 RESID 79 (V): N 118.725 118.725 116.279 2.446 RESID 79 (V): HA 4.627 4.627 4.201 0.426 RESID 79 (V): CB 29.698 29.698 35.100 -5.402 RESID 79 (V): H 8.068 8.068 8.083 -0.015 RESID 80 (L): N 129.443 129.443 124.903 4.540 RESID 80 (L): HA 4.550 4.550 4.765 -0.215 RESID 80 (L): CB 42.418 42.418 43.085 -0.667 RESID 80 (L): H 8.889 8.889 8.481 0.408 RESID 81 (D): N 129.558 129.558 116.710 12.848 RESID 81 (D): HA 4.227 4.227 4.734 -0.507 RESID 81 (D): CA 52.030 52.030 53.368 -1.338 RESID 81 (D): CB 37.032 37.032 41.755 -4.723 RESID 81 (D): H 9.425 9.425 8.274 1.151 RESID 82 (G): N 100.653 100.653 107.577 -6.924 RESID 82 (G): CA 42.597 42.597 44.775 -2.178 RESID 82 (G): H 8.005 8.005 7.991 0.014 RESID 83 (R): N 120.115 120.115 120.674 -0.559 RESID 83 (R): HA 4.543 4.543 4.573 -0.030 RESID 83 (R): CA 51.375 51.375 55.495 -4.120 RESID 83 (R): CB 30.333 30.333 31.273 -0.940 RESID 83 (R): H 7.494 7.494 8.085 -0.591 RESID 84 (E): N 121.248 121.248 117.782 3.466 RESID 84 (E): HA 4.301 4.301 5.168 -0.867 RESID 84 (E): CA 53.137 53.137 55.246 -2.109 RESID 84 (E): CB 26.935 26.935 33.135 -6.200 RESID 84 (E): H 8.349 8.349 8.269 0.080 RESID 85 (L): N 128.085 128.085 119.582 8.503 RESID 85 (L): HA 4.557 4.557 5.429 -0.872 RESID 85 (L): CB 40.575 40.575 45.540 -4.965 RESID 85 (L): H 9.361 9.361 8.191 1.170 RESID 86 (R): N 121.116 121.116 119.432 1.684 RESID 86 (R): HA 5.165 5.165 4.973 0.192 RESID 86 (R): CA 51.312 51.312 53.730 -2.418 RESID 86 (R): CB 29.376 29.376 34.708 -5.332 RESID 86 (R): H 7.484 7.484 8.503 -1.019 RESID 87 (V): N 126.175 126.175 122.170 4.005 RESID 87 (V): HA 5.013 5.013 4.819 0.195 RESID 87 (V): CA 58.310 58.310 61.338 -3.028 RESID 87 (V): CB 31.333 31.333 35.087 -3.754 RESID 87 (V): H 9.376 9.376 8.098 1.278 RESID 88 (Q): N 122.141 122.141 123.724 -1.583 RESID 88 (Q): HA 4.979 4.979 4.574 0.405 RESID 88 (Q): CA 50.631 50.631 53.390 -2.759 RESID 88 (Q): CB 30.515 30.515 31.487 -0.972 RESID 88 (Q): H 8.496 8.496 8.801 -0.305 RESID 89 (M): N 121.805 121.805 119.688 2.117 RESID 89 (M): HA 4.597 4.597 4.621 -0.024 RESID 89 (M): CB 28.654 28.654 32.797 -4.143 RESID 89 (M): H 8.738 8.738 8.571 0.167 RESID 90 (A): N 127.625 127.625 128.097 -0.472 RESID 90 (A): HA 4.595 4.595 4.410 0.185 RESID 90 (A): CB 16.432 16.432 19.997 -3.565 RESID 90 (A): H 8.643 8.643 8.162 0.481 RESID 91 (R): HA 4.200 4.200 4.308 -0.108 RESID 91 (R): CA 54.040 54.040 56.370 -2.330 RESID 91 (R): CB 28.411 28.411 30.807 -2.396 RESID 91 (R): H 10.211 10.211 8.784 1.427 RESID 92 (Y): N 120.061 120.061 116.878 3.183 RESID 92 (Y): CB 36.766 36.766 40.128 -3.362 RESID 92 (Y): H 8.170 8.170 7.562 0.608 RESID 93 (G): N 109.723 109.723 108.407 1.316 RESID 93 (G): CA 41.898 41.898 45.289 -3.392 RESID 93 (G): H 8.318 8.318 8.648 -0.330 RESID 94 (R): N 120.983 120.983 118.769 2.214 RESID 94 (R): HA 4.207 4.207 4.594 -0.387 RESID 94 (R): CB 28.149 28.149 31.706 -3.557 RESID 94 (R): H 8.049 8.049 7.935 0.114 RESID 97 (D): N 119.731 119.731 117.104 2.627 RESID 97 (D): HA 4.504 4.504 4.751 -0.247 RESID 97 (D): CB 38.288 38.288 44.037 -5.749 RESID 97 (D): H 8.189 8.189 7.466 0.723 RESID 98 (S): N 115.957 115.957 115.510 0.447 RESID 98 (S): HA 4.292 4.292 4.264 0.028 RESID 98 (S): CA 55.578 55.578 61.313 -5.735 RESID 98 (S): H 8.071 8.071 8.957 -0.886 RESID 99 (H): CB 26.829 26.829 29.134 -2.305 RESID 100 (H): CB 26.620 26.620 29.799 -3.179 RESID 100 (H): H 8.293 8.293 8.990 -0.697 N HA C CA CB H RESID 3 (Y): 1.879 -0.164 ----- ----- -4.212 0.641 RESID 4 (G): 1.225 ----- ----- -2.685 ----- -0.010 RESID 5 (R): -0.894 0.283 ----- ----- ----- -0.400 RESID 8 (P): ----- -0.232 ----- -3.564 -2.060 ----- RESID 9 (D): 1.639 -0.151 ----- ----- -3.724 0.959 RESID 10 (V): 1.537 0.339 ----- -4.721 -2.346 0.579 RESID 11 (E): 2.626 -0.209 ----- -1.752 -2.523 0.116 RESID 12 (G): 0.772 ----- ----- -3.147 ----- 0.172 RESID 13 (M): -0.560 ----- ----- ----- -5.230 0.004 RESID 14 (T): 2.894 0.058 ----- ----- -2.166 0.680 RESID 15 (S): 6.714 -0.089 ----- -1.291 -3.142 0.759 RESID 16 (L): -5.519 0.163 ----- ----- -4.357 0.898 RESID 17 (K): -3.009 -0.644 ----- ----- -1.339 0.811 RESID 18 (V): 7.165 0.040 ----- ----- -3.650 1.253 RESID 19 (D): 0.881 0.344 ----- -1.621 -1.496 0.160 RESID 20 (N): -5.036 0.130 ----- ----- -3.366 -0.298 RESID 21 (L): -1.504 -0.635 ----- ----- -4.154 -0.084 RESID 22 (T): 1.361 -0.106 ----- -2.928 -2.155 0.563 RESID 23 (Y): 5.738 -0.363 ----- -2.488 -3.237 -0.087 RESID 24 (R): -3.276 -0.298 ----- -2.683 -3.571 -0.126 RESID 25 (T): 1.946 -0.196 ----- -2.268 -3.866 -0.195 RESID 26 (S): 8.265 -0.081 ----- -3.132 -3.127 0.045 RESID 27 (P): ----- -0.378 ----- -2.171 ----- ----- RESID 28 (D): -2.535 -0.255 ----- -2.562 -3.229 -0.558 RESID 29 (T): 2.869 -0.157 ----- -3.321 -3.537 0.102 RESID 30 (L): -2.512 -0.270 ----- -2.973 -1.826 -0.305 RESID 31 (R): 0.382 -0.450 ----- -0.799 ----- 0.637 RESID 32 (R): -3.008 -0.270 ----- -2.619 -3.323 -0.050 RESID 33 (V): -1.770 0.080 ----- -3.408 -2.086 -0.832 RESID 34 (F): -1.134 -0.472 ----- ----- -4.439 0.506 RESID 35 (E): -2.876 0.651 ----- -4.581 -3.518 0.535 RESID 36 (K): -0.427 -0.285 ----- -3.426 -2.865 -1.078 RESID 37 (Y): -3.812 -0.188 ----- -3.040 -2.801 -0.395 RESID 38 (G): 1.009 ----- ----- -3.239 ----- -0.223 RESID 39 (R): -5.669 -0.016 ----- -2.050 ----- -0.239 RESID 40 (V): 9.870 0.987 ----- -4.431 -0.961 0.230 RESID 41 (G): 7.218 ----- ----- -3.229 ----- 0.721 RESID 42 (D): -4.444 -0.230 ----- ----- -2.772 -0.555 RESID 43 (V): 1.663 0.391 ----- ----- -1.873 -1.097 RESID 44 (Y): -1.285 0.410 ----- -3.791 ----- 1.456 RESID 45 (I): 8.376 0.032 ----- ----- -3.892 0.956 RESID 46 (P): ----- -0.735 ----- -3.880 ----- ----- RESID 47 (R): 3.465 0.695 ----- ----- -0.374 0.749 RESID 48 (D): 9.504 -0.257 ----- -1.492 -2.676 0.757 RESID 49 (R): 8.411 -0.547 ----- -0.592 -3.979 0.405 RESID 50 (Y): -1.087 -0.131 ----- ----- -5.145 -0.459 RESID 51 (T): 1.767 -0.295 ----- -2.499 -3.780 0.657 RESID 52 (K): -6.991 0.006 ----- -2.872 ----- -0.190 RESID 53 (E): 2.318 -0.104 ----- -3.022 ----- -0.692 RESID 54 (S): -0.639 -0.087 ----- ----- -1.179 0.292 RESID 55 (R): 1.933 0.075 ----- -1.256 -0.960 0.274 RESID 56 (G): -0.192 ----- ----- -2.635 ----- 0.559 RESID 57 (F): -2.592 0.654 ----- -3.854 -1.176 -0.217 RESID 58 (A): -1.351 0.540 ----- -4.810 1.466 0.638 RESID 59 (F): -3.833 0.735 ----- -2.622 ----- 0.234 RESID 60 (V): -1.692 0.264 ----- -4.495 -1.399 0.796 RESID 61 (R): -0.064 0.477 ----- -4.051 -3.326 0.385 RESID 62 (F): -1.733 0.533 ----- -4.233 -0.862 0.907 RESID 63 (H): 4.768 -0.795 ----- 1.296 -4.764 -1.016 RESID 64 (D): 0.998 0.009 ----- -2.612 -1.890 1.021 RESID 65 (K): 2.705 -0.252 ----- -1.652 -2.340 -0.078 RESID 66 (R): -0.908 -0.143 ----- ----- -4.014 -0.249 RESID 67 (D): -0.877 -0.447 ----- -3.035 ----- -0.882 RESID 68 (A): -2.650 -0.639 ----- -3.123 -3.271 -1.206 RESID 69 (E): -1.956 -0.329 ----- -2.282 -2.905 -0.105 RESID 70 (D): 0.737 -0.204 ----- -2.856 -3.074 -0.301 RESID 71 (A): 0.759 -0.942 ----- -3.241 -1.128 0.775 RESID 72 (M): 4.630 -0.705 ----- -1.256 -2.783 0.582 RESID 73 (D): -4.162 -0.157 ----- ----- -3.072 -0.160 RESID 74 (A): -0.230 -0.401 ----- -1.563 -3.315 -0.123 RESID 75 (M): -2.901 0.155 ----- -4.844 ----- 0.568 RESID 76 (D): -0.951 -0.041 ----- -1.374 -2.600 0.080 RESID 77 (G): 3.026 ----- ----- -2.627 ----- 0.184 RESID 78 (A): 1.407 -0.195 ----- -2.902 -3.197 0.326 RESID 79 (V): 2.446 0.426 ----- ----- -5.402 -0.015 RESID 80 (L): 4.540 -0.215 ----- ----- -0.667 0.408 RESID 81 (D): 12.848 -0.507 ----- -1.338 -4.723 1.151 RESID 82 (G): -6.924 ----- ----- -2.178 ----- 0.014 RESID 83 (R): -0.559 -0.030 ----- -4.120 -0.940 -0.591 RESID 84 (E): 3.466 -0.867 ----- -2.109 -6.200 0.080 RESID 85 (L): 8.503 -0.872 ----- ----- -4.965 1.170 RESID 86 (R): 1.684 0.192 ----- -2.418 -5.332 -1.019 RESID 87 (V): 4.005 0.195 ----- -3.028 -3.754 1.278 RESID 88 (Q): -1.583 0.405 ----- -2.759 -0.972 -0.305 RESID 89 (M): 2.117 -0.024 ----- ----- -4.143 0.167 RESID 90 (A): -0.472 0.185 ----- ----- -3.565 0.481 RESID 91 (R): ----- -0.108 ----- -2.330 -2.396 1.427 RESID 92 (Y): 3.183 ----- ----- ----- -3.362 0.608 RESID 93 (G): 1.316 ----- ----- -3.392 ----- -0.330 RESID 94 (R): 2.214 -0.387 ----- ----- -3.557 0.114 RESID 97 (D): 2.627 -0.247 ----- ----- -5.749 0.723 RESID 98 (S): 0.447 0.028 ----- -5.735 ----- -0.886 RESID 99 (H): ----- ----- ----- ----- -2.305 ----- RESID 100 (H): ----- ----- ----- ----- -3.179 -0.697 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 89 Average Difference: -0.901 +/- 3.870 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 99 Average Difference: 0.080 +/- 0.390 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: 3.022 ppm Count: 66 Average Difference: 2.792 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 3.281 ppm Count: 75 Average Difference: 2.972 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 91 Average Difference: -0.155 +/- 0.620 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 115.931 0.493 RESID 2 (S): HA 4.388 4.388 4.372 0.016 RESID 2 (S): CA 55.432 55.432 58.153 -2.721 RESID 2 (S): CB 60.935 60.935 63.824 -2.889 RESID 2 (S): H 8.112 8.112 8.325 -0.213 RESID 3 (Y): N 121.580 121.580 119.038 2.542 RESID 3 (Y): HA 4.637 4.637 4.943 -0.306 RESID 3 (Y): CB 35.822 35.822 38.891 -3.069 RESID 3 (Y): H 8.182 8.182 7.716 0.466 RESID 4 (G): N 109.681 109.681 109.216 0.465 RESID 4 (G): CA 42.434 42.434 44.541 -2.107 RESID 4 (G): H 8.361 8.361 7.879 0.482 RESID 5 (R): N 120.061 120.061 120.835 -0.774 RESID 5 (R): HA 4.579 4.579 4.126 0.453 RESID 5 (R): H 7.950 7.950 8.307 -0.357 RESID 8 (P): HA 4.276 4.276 4.425 -0.149 RESID 8 (P): CA 60.335 60.335 64.584 -4.249 RESID 8 (P): CB 28.836 28.836 31.197 -2.361 RESID 9 (D): N 117.712 117.712 115.258 2.454 RESID 9 (D): HA 4.547 4.547 4.584 -0.037 RESID 9 (D): CB 36.986 36.986 40.209 -3.223 RESID 9 (D): H 8.479 8.479 7.730 0.749 RESID 10 (V): N 118.590 118.590 122.217 -3.627 RESID 10 (V): HA 4.024 4.024 3.619 0.405 RESID 10 (V): CA 60.015 60.015 65.294 -5.279 RESID 10 (V): CB 28.938 28.938 31.819 -2.881 RESID 10 (V): H 7.627 7.627 7.234 0.393 RESID 11 (E): N 122.294 122.294 117.127 5.167 RESID 11 (E): HA 4.043 4.043 4.216 -0.173 RESID 11 (E): CA 55.341 55.341 57.217 -1.876 RESID 11 (E): CB 26.350 26.350 28.902 -2.552 RESID 11 (E): H 8.507 8.507 8.466 0.041 RESID 12 (G): N 107.496 107.496 108.099 -0.603 RESID 12 (G): CA 42.239 42.239 45.010 -2.771 RESID 12 (G): H 8.063 8.063 8.183 -0.120 RESID 13 (M): N 118.513 118.513 118.893 -0.380 RESID 13 (M): CB 30.961 30.961 36.111 -5.150 RESID 13 (M): H 7.462 7.462 7.395 0.067 RESID 14 (T): N 119.367 119.367 116.647 2.720 RESID 14 (T): HA 4.524 4.524 4.392 0.132 RESID 14 (T): CB 67.348 67.348 69.531 -2.183 RESID 14 (T): H 9.031 9.031 8.697 0.334 RESID 15 (S): N 123.278 123.278 115.976 7.302 RESID 15 (S): HA 5.230 5.230 5.421 -0.191 RESID 15 (S): CA 56.244 56.244 56.948 -0.704 RESID 15 (S): CB 61.823 61.823 66.963 -5.141 RESID 15 (S): H 9.223 9.223 8.391 0.832 RESID 16 (L): N 123.351 123.351 124.660 -1.309 RESID 16 (L): HA 5.027 5.027 4.790 0.237 RESID 16 (L): CB 40.969 40.969 45.124 -4.155 RESID 16 (L): H 9.396 9.396 8.569 0.827 RESID 17 (K): N 124.202 124.202 126.976 -2.774 RESID 17 (K): HA 4.610 4.610 4.968 -0.358 RESID 17 (K): CB 32.081 32.081 33.371 -1.290 RESID 17 (K): H 9.263 9.263 8.360 0.903 RESID 18 (V): N 130.111 130.111 122.576 7.535 RESID 18 (V): HA 4.755 4.755 4.913 -0.158 RESID 18 (V): CB 30.590 30.590 35.052 -4.462 RESID 18 (V): H 9.247 9.247 7.941 1.306 RESID 19 (D): N 125.168 125.168 124.930 0.238 RESID 19 (D): HA 5.220 5.220 4.906 0.314 RESID 19 (D): CA 50.511 50.511 52.211 -1.700 RESID 19 (D): CB 42.315 42.315 44.151 -1.836 RESID 19 (D): H 9.269 9.269 9.085 0.184 RESID 20 (N): N 112.069 112.069 114.229 -2.160 RESID 20 (N): HA 4.533 4.533 4.361 0.172 RESID 20 (N): CB 34.471 34.471 38.085 -3.614 RESID 20 (N): H 8.434 8.434 8.765 -0.331 RESID 21 (L): N 115.213 115.213 114.327 0.886 RESID 21 (L): HA 4.361 4.361 4.395 -0.034 RESID 21 (L): CB 40.669 40.669 41.690 -1.021 RESID 21 (L): H 7.446 7.446 7.797 -0.351 RESID 22 (T): N 111.646 111.646 110.430 1.216 RESID 22 (T): HA 4.358 4.358 4.319 0.039 RESID 22 (T): CA 57.847 57.847 61.217 -3.370 RESID 22 (T): CB 67.874 67.874 69.987 -2.112 RESID 22 (T): H 8.341 8.341 7.757 0.584 RESID 23 (Y): N 121.961 121.961 115.151 6.810 RESID 23 (Y): HA 4.332 4.332 4.710 -0.378 RESID 23 (Y): CA 56.013 56.013 58.610 -2.597 RESID 23 (Y): CB 34.030 34.030 37.918 -3.888 RESID 23 (Y): H 8.574 8.574 8.490 0.084 RESID 24 (R): N 115.017 115.017 118.586 -3.569 RESID 24 (R): HA 4.243 4.243 4.412 -0.169 RESID 24 (R): CA 52.918 52.918 56.095 -3.177 RESID 24 (R): CB 27.167 27.167 29.993 -2.826 RESID 24 (R): H 7.306 7.306 7.421 -0.115 RESID 25 (T): N 119.202 119.202 117.374 1.828 RESID 25 (T): HA 4.028 4.028 4.125 -0.097 RESID 25 (T): CA 62.017 62.017 65.170 -3.153 RESID 25 (T): CB 65.531 65.531 69.319 -3.788 RESID 25 (T): H 7.336 7.336 7.453 -0.117 RESID 26 (S): N 124.278 124.278 114.902 9.376 RESID 26 (S): HA 4.844 4.844 4.992 -0.148 RESID 26 (S): CA 52.638 52.638 55.286 -2.648 RESID 26 (S): CB 61.560 61.560 64.557 -2.997 RESID 26 (S): H 8.341 8.341 8.720 -0.380 RESID 27 (P): HA 4.013 4.013 4.397 -0.384 RESID 27 (P): CA 62.775 62.775 64.986 -2.211 RESID 28 (D): N 115.653 115.653 117.326 -1.673 RESID 28 (D): HA 4.374 4.374 4.694 -0.320 RESID 28 (D): CA 54.447 54.447 56.758 -2.311 RESID 28 (D): CB 38.036 38.036 41.237 -3.201 RESID 28 (D): H 8.012 8.012 8.021 -0.009 RESID 29 (T): N 118.138 118.138 116.199 1.939 RESID 29 (T): HA 3.902 3.902 4.108 -0.206 RESID 29 (T): CA 62.742 62.742 66.062 -3.320 RESID 29 (T): CB 65.388 65.388 68.602 -3.214 RESID 29 (T): H 7.772 7.772 7.596 0.176 RESID 30 (L): N 118.852 118.852 121.753 -2.901 RESID 30 (L): HA 4.048 4.048 4.293 -0.245 RESID 30 (L): CA 54.961 54.961 57.811 -2.850 RESID 30 (L): CB 39.534 39.534 41.370 -1.836 RESID 30 (L): H 7.434 7.434 7.722 -0.288 RESID 31 (R): N 119.106 119.106 118.601 0.505 RESID 31 (R): HA 3.628 3.628 4.074 -0.446 RESID 31 (R): CA 57.985 57.985 58.842 -0.856 RESID 31 (R): H 8.563 8.563 7.861 0.702 RESID 32 (R): N 115.807 115.807 118.243 -2.436 RESID 32 (R): HA 4.056 4.056 4.262 -0.206 RESID 32 (R): CA 56.295 56.295 58.775 -2.480 RESID 32 (R): CB 27.358 27.358 30.310 -2.952 RESID 32 (R): H 7.780 7.780 7.626 0.154 RESID 33 (V): N 115.238 115.238 119.691 -4.453 RESID 33 (V): HA 3.909 3.909 3.782 0.127 RESID 33 (V): CA 62.241 62.241 66.663 -4.422 RESID 33 (V): CB 29.263 29.263 32.009 -2.746 RESID 33 (V): H 7.778 7.778 8.615 -0.837 RESID 34 (F): N 116.326 116.326 116.104 0.222 RESID 34 (F): HA 4.502 4.502 4.927 -0.425 RESID 34 (F): CB 36.139 36.139 39.932 -3.793 RESID 34 (F): H 8.256 8.256 8.288 -0.032 RESID 35 (E): N 119.225 119.225 122.116 -2.891 RESID 35 (E): HA 5.062 5.062 4.307 0.755 RESID 35 (E): CA 54.671 54.671 59.480 -4.809 RESID 35 (E): CB 25.902 25.902 29.394 -3.492 RESID 35 (E): H 8.619 8.619 8.094 0.525 RESID 36 (K): N 118.414 118.414 118.612 -0.198 RESID 36 (K): HA 3.886 3.886 4.160 -0.274 RESID 36 (K): CA 55.130 55.130 58.525 -3.395 RESID 36 (K): CB 28.962 28.962 31.777 -2.815 RESID 36 (K): H 6.870 6.870 8.145 -1.275 RESID 37 (Y): N 115.035 115.035 118.763 -3.728 RESID 37 (Y): HA 4.310 4.310 4.491 -0.181 RESID 37 (Y): CA 55.763 55.763 59.268 -3.505 RESID 37 (Y): CB 36.453 36.453 39.352 -2.899 RESID 37 (Y): H 7.619 7.619 7.842 -0.223 RESID 38 (G): N 104.721 104.721 103.606 1.115 RESID 38 (G): CA 41.382 41.382 44.606 -3.224 RESID 38 (G): H 7.363 7.363 7.658 -0.295 RESID 39 (R): N 115.782 115.782 121.538 -5.756 RESID 39 (R): HA 4.378 4.378 4.379 -0.001 RESID 39 (R): CA 54.444 54.444 56.583 -2.139 RESID 39 (R): H 7.996 7.996 8.361 -0.365 RESID 40 (V): N 130.211 130.211 121.300 8.911 RESID 40 (V): HA 3.646 3.646 2.642 1.004 RESID 40 (V): CA 59.296 59.296 63.419 -4.123 RESID 40 (V): CB 30.160 30.160 31.144 -0.984 RESID 40 (V): H 8.862 8.862 8.561 0.301 RESID 41 (G): N 115.326 115.326 106.932 8.394 RESID 41 (G): CA 42.700 42.700 45.836 -3.136 RESID 41 (G): H 9.073 9.073 8.301 0.772 RESID 42 (D): N 115.706 115.706 119.681 -3.975 RESID 42 (D): HA 4.693 4.693 4.907 -0.214 RESID 42 (D): CB 41.207 41.207 43.828 -2.620 RESID 42 (D): H 7.353 7.353 7.948 -0.595 RESID 43 (V): N 122.699 122.699 121.193 1.506 RESID 43 (V): HA 4.691 4.691 4.367 0.324 RESID 43 (V): CB 31.847 31.847 34.033 -2.186 RESID 43 (V): H 7.451 7.451 8.532 -1.081 RESID 44 (Y): N 126.254 126.254 126.583 -0.329 RESID 44 (Y): HA 5.095 5.095 4.846 0.249 RESID 44 (Y): CA 52.512 52.512 57.589 -5.077 RESID 44 (Y): H 9.156 9.156 7.787 1.369 RESID 45 (I): N 129.723 129.723 122.730 6.993 RESID 45 (I): HA 4.280 4.280 4.066 0.214 RESID 45 (I): CB 35.778 35.778 39.358 -3.580 RESID 45 (I): H 8.201 8.201 7.424 0.777 RESID 46 (P): HA 3.705 3.705 4.104 -0.399 RESID 46 (P): CA 59.668 59.668 63.493 -3.825 RESID 47 (R): N 119.862 119.862 116.332 3.530 RESID 47 (R): HA 4.642 4.642 3.965 0.677 RESID 47 (R): CB 29.579 29.579 29.837 -0.258 RESID 47 (R): H 8.340 8.340 7.803 0.537 RESID 48 (D): N 123.986 123.986 117.304 6.682 RESID 48 (D): HA 4.380 4.380 4.819 -0.439 RESID 48 (D): CA 52.101 52.101 53.383 -1.282 RESID 48 (D): CB 40.610 40.610 42.117 -1.507 RESID 48 (D): H 8.681 8.681 8.203 0.478 RESID 49 (R): N 126.275 126.275 125.499 0.776 RESID 49 (R): HA 3.812 3.812 3.886 -0.074 RESID 49 (R): CA 55.307 55.307 57.794 -2.487 RESID 49 (R): CB 27.169 27.169 29.637 -2.468 RESID 49 (R): H 8.738 8.738 8.824 -0.086 RESID 50 (Y): N 117.791 117.791 113.867 3.924 RESID 50 (Y): HA 4.596 4.596 4.697 -0.101 RESID 50 (Y): CB 35.574 35.574 40.858 -5.284 RESID 50 (Y): H 8.523 8.523 8.544 -0.021 RESID 51 (T): N 110.505 110.505 112.091 -1.586 RESID 51 (T): HA 4.235 4.235 4.478 -0.243 RESID 51 (T): CA 59.228 59.228 61.788 -2.560 RESID 51 (T): CB 67.318 67.318 71.553 -4.235 RESID 51 (T): H 9.066 9.066 8.067 0.999 RESID 52 (K): N 113.729 113.729 120.918 -7.189 RESID 52 (K): HA 3.931 3.931 3.960 -0.029 RESID 52 (K): CA 54.646 54.646 57.708 -3.062 RESID 52 (K): H 7.860 7.860 8.078 -0.218 RESID 53 (E): N 119.127 119.127 116.303 2.824 RESID 53 (E): HA 4.340 4.340 4.403 -0.063 RESID 53 (E): CA 53.567 53.567 56.062 -2.495 RESID 53 (E): H 7.721 7.721 8.510 -0.789 RESID 54 (S): N 116.299 116.299 115.892 0.407 RESID 54 (S): HA 4.333 4.333 4.747 -0.414 RESID 54 (S): CB 61.019 61.019 63.423 -2.404 RESID 54 (S): H 8.654 8.654 8.008 0.646 RESID 55 (R): N 121.221 121.221 123.114 -1.893 RESID 55 (R): HA 4.133 4.133 4.055 0.078 RESID 55 (R): CA 55.375 55.375 57.762 -2.387 RESID 55 (R): CB 28.161 28.161 29.807 -1.646 RESID 55 (R): H 8.012 8.012 8.543 -0.531 RESID 56 (G): N 106.752 106.752 105.894 0.858 RESID 56 (G): CA 42.905 42.905 45.474 -2.569 RESID 56 (G): H 8.405 8.405 8.349 0.056 RESID 57 (F): N 112.983 112.983 114.697 -1.714 RESID 57 (F): HA 5.596 5.596 4.761 0.835 RESID 57 (F): CA 51.481 51.481 55.733 -4.252 RESID 57 (F): CB 39.229 39.229 39.990 -0.761 RESID 57 (F): H 6.914 6.914 7.141 -0.227 RESID 58 (A): N 118.236 118.236 119.939 -1.703 RESID 58 (A): HA 4.767 4.767 4.244 0.523 RESID 58 (A): CA 46.720 46.720 51.135 -4.415 RESID 58 (A): CB 23.251 23.251 21.875 1.376 RESID 58 (A): H 8.821 8.821 8.170 0.651 RESID 59 (F): N 115.842 115.842 119.504 -3.662 RESID 59 (F): HA 5.701 5.701 4.964 0.737 RESID 59 (F): CA 53.534 53.534 55.982 -2.448 RESID 59 (F): H 8.991 8.991 8.651 0.340 RESID 60 (V): N 122.916 122.916 124.919 -2.003 RESID 60 (V): HA 4.254 4.254 4.066 0.188 RESID 60 (V): CA 58.598 58.598 63.243 -4.645 RESID 60 (V): CB 30.714 30.714 32.257 -1.543 RESID 60 (V): H 8.625 8.625 7.773 0.852 RESID 61 (R): N 124.385 124.385 126.348 -1.963 RESID 61 (R): HA 5.411 5.411 4.942 0.469 RESID 61 (R): CA 50.673 50.673 54.623 -3.950 RESID 61 (R): CB 29.124 29.124 32.509 -3.385 RESID 61 (R): H 8.780 8.780 8.537 0.243 RESID 62 (F): N 122.679 122.679 124.173 -1.494 RESID 62 (F): HA 4.851 4.851 4.345 0.506 RESID 62 (F): CA 54.520 54.520 58.521 -4.001 RESID 62 (F): CB 39.441 39.441 40.347 -0.906 RESID 62 (F): H 9.251 9.251 8.339 0.912 RESID 63 (H): N 119.799 119.799 114.947 4.852 RESID 63 (H): HA 4.359 4.359 5.118 -0.759 RESID 63 (H): CA 56.936 56.936 55.738 1.198 RESID 63 (H): CB 27.011 27.011 31.538 -4.527 RESID 63 (H): H 8.022 8.022 9.046 -1.024 RESID 64 (D): N 119.751 119.751 118.669 1.082 RESID 64 (D): HA 5.055 5.055 5.038 0.017 RESID 64 (D): CA 50.044 50.044 52.721 -2.677 RESID 64 (D): CB 40.993 40.993 42.868 -1.875 RESID 64 (D): H 9.140 9.140 8.063 1.077 RESID 65 (K): N 127.656 127.656 125.421 2.235 RESID 65 (K): HA 3.840 3.840 4.022 -0.182 RESID 65 (K): CA 56.957 56.957 59.122 -2.165 RESID 65 (K): CB 30.072 30.072 32.414 -2.342 RESID 65 (K): H 8.779 8.779 8.949 -0.170 RESID 66 (R): N 118.552 118.552 117.341 1.211 RESID 66 (R): HA 4.068 4.068 4.168 -0.100 RESID 66 (R): CB 26.514 26.514 29.987 -3.473 RESID 66 (R): H 8.598 8.598 8.056 0.542 RESID 67 (D): N 119.596 119.596 120.904 -1.308 RESID 67 (D): HA 4.203 4.203 4.670 -0.467 RESID 67 (D): CA 53.955 53.955 56.876 -2.921 RESID 67 (D): H 7.079 7.079 8.054 -0.975 RESID 68 (A): N 119.561 119.561 122.996 -3.435 RESID 68 (A): HA 2.896 2.896 3.558 -0.662 RESID 68 (A): CA 51.522 51.522 54.769 -3.247 RESID 68 (A): CB 15.355 15.355 18.571 -3.216 RESID 68 (A): H 6.810 6.810 7.961 -1.151 RESID 69 (E): N 117.453 117.453 118.501 -1.048 RESID 69 (E): HA 3.648 3.648 3.987 -0.339 RESID 69 (E): CA 56.927 56.927 59.137 -2.210 RESID 69 (E): CB 26.724 26.724 29.581 -2.857 RESID 69 (E): H 8.008 8.008 8.269 -0.261 RESID 70 (D): N 120.370 120.370 119.579 0.791 RESID 70 (D): HA 4.268 4.268 4.525 -0.257 RESID 70 (D): CA 54.239 54.239 56.801 -2.562 RESID 70 (D): CB 37.290 37.290 40.410 -3.120 RESID 70 (D): H 8.008 8.008 7.664 0.344 RESID 71 (A): N 122.195 122.195 121.651 0.544 RESID 71 (A): HA 2.827 2.827 3.738 -0.911 RESID 71 (A): CA 51.472 51.472 54.724 -3.252 RESID 71 (A): CB 16.928 16.928 18.051 -1.123 RESID 71 (A): H 8.123 8.123 7.340 0.783 RESID 72 (M): N 118.587 118.587 113.769 4.818 RESID 72 (M): HA 3.644 3.644 4.345 -0.701 RESID 72 (M): CA 57.019 57.019 58.293 -1.274 RESID 72 (M): CB 30.002 30.002 32.761 -2.759 RESID 72 (M): H 8.303 8.303 7.673 0.630 RESID 73 (D): N 116.865 116.865 121.139 -4.274 RESID 73 (D): HA 4.319 4.319 4.483 -0.164 RESID 73 (D): CB 37.919 37.919 40.944 -3.025 RESID 73 (D): H 7.696 7.696 7.793 -0.097 RESID 74 (A): N 118.013 118.013 118.078 -0.065 RESID 74 (A): HA 4.112 4.112 4.509 -0.397 RESID 74 (A): CA 51.058 51.058 52.748 -1.690 RESID 74 (A): CB 17.366 17.366 20.685 -3.319 RESID 74 (A): H 7.298 7.298 7.439 -0.141 RESID 75 (M): N 112.292 112.292 114.754 -2.462 RESID 75 (M): HA 4.729 4.729 4.593 0.136 RESID 75 (M): CA 50.438 50.438 54.570 -4.132 RESID 75 (M): H 8.041 8.041 7.449 0.592 RESID 76 (D): N 119.960 119.960 121.052 -1.092 RESID 76 (D): HA 4.390 4.390 4.428 -0.038 RESID 76 (D): CA 54.835 54.835 56.048 -1.213 RESID 76 (D): CB 38.427 38.427 40.643 -2.216 RESID 76 (D): H 7.800 7.800 7.734 0.066 RESID 77 (G): N 117.720 117.720 114.982 2.738 RESID 77 (G): CA 42.772 42.772 45.254 -2.482 RESID 77 (G): H 8.604 8.604 8.399 0.205 RESID 78 (A): N 123.735 123.735 122.814 0.921 RESID 78 (A): HA 4.303 4.303 4.481 -0.178 RESID 78 (A): CA 49.091 49.091 51.891 -2.800 RESID 78 (A): CB 17.192 17.192 20.757 -3.565 RESID 78 (A): H 7.912 7.912 7.664 0.248 RESID 79 (V): N 118.725 118.725 116.801 1.924 RESID 79 (V): HA 4.627 4.627 4.578 0.049 RESID 79 (V): CB 29.698 29.698 33.197 -3.499 RESID 79 (V): H 8.068 8.068 8.331 -0.263 RESID 80 (L): N 129.443 129.443 124.388 5.055 RESID 80 (L): HA 4.550 4.550 4.501 0.049 RESID 80 (L): CB 42.418 42.418 42.465 -0.047 RESID 80 (L): H 8.889 8.889 8.509 0.380 RESID 81 (D): N 129.558 129.558 117.755 11.803 RESID 81 (D): HA 4.227 4.227 4.612 -0.385 RESID 81 (D): CA 52.030 52.030 54.456 -2.426 RESID 81 (D): CB 37.032 37.032 42.388 -5.356 RESID 81 (D): H 9.425 9.425 8.244 1.181 RESID 82 (G): N 100.653 100.653 107.213 -6.560 RESID 82 (G): CA 42.597 42.597 44.904 -2.307 RESID 82 (G): H 8.005 8.005 8.000 0.005 RESID 83 (R): N 120.115 120.115 119.896 0.219 RESID 83 (R): HA 4.543 4.543 4.827 -0.284 RESID 83 (R): CA 51.375 51.375 54.809 -3.434 RESID 83 (R): CB 30.333 30.333 32.132 -1.799 RESID 83 (R): H 7.494 7.494 7.835 -0.341 RESID 84 (E): N 121.248 121.248 118.548 2.700 RESID 84 (E): HA 4.301 4.301 5.559 -1.258 RESID 84 (E): CA 53.137 53.137 54.912 -1.775 RESID 84 (E): CB 26.935 26.935 33.088 -6.153 RESID 84 (E): H 8.349 8.349 8.433 -0.084 RESID 85 (L): N 128.085 128.085 118.578 9.507 RESID 85 (L): HA 4.557 4.557 4.891 -0.334 RESID 85 (L): CB 40.575 40.575 44.757 -4.182 RESID 85 (L): H 9.361 9.361 7.965 1.396 RESID 86 (R): N 121.116 121.116 120.093 1.023 RESID 86 (R): HA 5.165 5.165 5.067 0.098 RESID 86 (R): CA 51.312 51.312 54.021 -2.709 RESID 86 (R): CB 29.376 29.376 34.085 -4.709 RESID 86 (R): H 7.484 7.484 8.885 -1.401 RESID 87 (V): N 126.175 126.175 123.238 2.937 RESID 87 (V): HA 5.013 5.013 5.005 0.008 RESID 87 (V): CA 58.310 58.310 61.322 -3.013 RESID 87 (V): CB 31.333 31.333 34.386 -3.053 RESID 87 (V): H 9.376 9.376 8.190 1.186 RESID 88 (Q): N 122.141 122.141 122.906 -0.765 RESID 88 (Q): HA 4.979 4.979 4.666 0.313 RESID 88 (Q): CA 50.631 50.631 53.153 -2.522 RESID 88 (Q): CB 30.515 30.515 31.548 -1.033 RESID 88 (Q): H 8.496 8.496 8.644 -0.148 RESID 89 (M): N 121.805 121.805 119.761 2.044 RESID 89 (M): HA 4.597 4.597 4.628 -0.031 RESID 89 (M): CB 28.654 28.654 32.707 -4.053 RESID 89 (M): H 8.738 8.738 8.552 0.186 RESID 90 (A): N 127.625 127.625 125.972 1.653 RESID 90 (A): HA 4.595 4.595 4.375 0.220 RESID 90 (A): CB 16.432 16.432 20.377 -3.945 RESID 90 (A): H 8.643 8.643 8.093 0.550 RESID 91 (R): HA 4.200 4.200 4.443 -0.243 RESID 91 (R): CA 54.040 54.040 55.121 -1.081 RESID 91 (R): CB 28.411 28.411 30.945 -2.534 RESID 91 (R): H 10.211 10.211 8.277 1.934 RESID 92 (Y): N 120.061 120.061 117.462 2.599 RESID 92 (Y): CB 36.766 36.766 37.670 -0.904 RESID 92 (Y): H 8.170 8.170 8.171 -0.000 RESID 93 (G): N 109.723 109.723 107.225 2.498 RESID 93 (G): CA 41.898 41.898 45.182 -3.284 RESID 93 (G): H 8.318 8.318 8.589 -0.271 RESID 94 (R): N 120.983 120.983 118.954 2.029 RESID 94 (R): HA 4.207 4.207 4.416 -0.209 RESID 94 (R): CB 28.149 28.149 29.313 -1.164 RESID 94 (R): H 8.049 8.049 7.927 0.122 RESID 97 (D): N 119.731 119.731 116.491 3.240 RESID 97 (D): HA 4.504 4.504 4.612 -0.108 RESID 97 (D): CB 38.288 38.288 40.875 -2.587 RESID 97 (D): H 8.189 8.189 8.082 0.106 RESID 98 (S): N 115.957 115.957 115.594 0.363 RESID 98 (S): HA 4.292 4.292 4.282 0.010 RESID 98 (S): CA 55.578 55.578 60.273 -4.694 RESID 98 (S): H 8.071 8.071 8.491 -0.420 RESID 99 (H): CB 26.829 26.829 31.655 -4.826 RESID 100 (H): CB 26.620 26.620 33.429 -6.809 RESID 100 (H): H 8.293 8.293 8.869 -0.576 N HA C CA CB H RESID 3 (Y): 2.542 -0.306 ----- ----- -3.069 0.466 RESID 4 (G): 0.465 ----- ----- -2.107 ----- 0.482 RESID 5 (R): -0.774 0.453 ----- ----- ----- -0.357 RESID 8 (P): ----- -0.149 ----- -4.249 -2.361 ----- RESID 9 (D): 2.454 -0.037 ----- ----- -3.223 0.749 RESID 10 (V): -3.627 0.405 ----- -5.279 -2.881 0.393 RESID 11 (E): 5.167 -0.173 ----- -1.876 -2.552 0.041 RESID 12 (G): -0.603 ----- ----- -2.771 ----- -0.120 RESID 13 (M): -0.380 ----- ----- ----- -5.150 0.067 RESID 14 (T): 2.720 0.132 ----- ----- -2.183 0.334 RESID 15 (S): 7.302 -0.191 ----- -0.704 -5.141 0.832 RESID 16 (L): -1.309 0.237 ----- ----- -4.155 0.827 RESID 17 (K): -2.774 -0.358 ----- ----- -1.290 0.903 RESID 18 (V): 7.535 -0.158 ----- ----- -4.462 1.306 RESID 19 (D): 0.238 0.314 ----- -1.700 -1.836 0.184 RESID 20 (N): -2.160 0.172 ----- ----- -3.614 -0.331 RESID 21 (L): 0.886 -0.034 ----- ----- -1.021 -0.351 RESID 22 (T): 1.216 0.039 ----- -3.370 -2.112 0.584 RESID 23 (Y): 6.810 -0.378 ----- -2.597 -3.888 0.084 RESID 24 (R): -3.569 -0.169 ----- -3.177 -2.826 -0.115 RESID 25 (T): 1.828 -0.097 ----- -3.153 -3.788 -0.117 RESID 26 (S): 9.376 -0.148 ----- -2.648 -2.997 -0.380 RESID 27 (P): ----- -0.384 ----- -2.211 ----- ----- RESID 28 (D): -1.673 -0.320 ----- -2.311 -3.201 -0.009 RESID 29 (T): 1.939 -0.206 ----- -3.320 -3.214 0.176 RESID 30 (L): -2.901 -0.245 ----- -2.850 -1.836 -0.288 RESID 31 (R): 0.505 -0.446 ----- -0.856 ----- 0.702 RESID 32 (R): -2.436 -0.206 ----- -2.480 -2.952 0.154 RESID 33 (V): -4.453 0.127 ----- -4.422 -2.746 -0.837 RESID 34 (F): 0.222 -0.425 ----- ----- -3.793 -0.032 RESID 35 (E): -2.891 0.755 ----- -4.809 -3.492 0.525 RESID 36 (K): -0.198 -0.274 ----- -3.395 -2.815 -1.275 RESID 37 (Y): -3.728 -0.181 ----- -3.505 -2.899 -0.223 RESID 38 (G): 1.115 ----- ----- -3.224 ----- -0.295 RESID 39 (R): -5.756 -0.001 ----- -2.139 ----- -0.365 RESID 40 (V): 8.911 1.004 ----- -4.123 -0.984 0.301 RESID 41 (G): 8.394 ----- ----- -3.136 ----- 0.772 RESID 42 (D): -3.975 -0.214 ----- ----- -2.620 -0.595 RESID 43 (V): 1.506 0.324 ----- ----- -2.186 -1.081 RESID 44 (Y): -0.329 0.249 ----- -5.077 ----- 1.369 RESID 45 (I): 6.993 0.214 ----- ----- -3.580 0.777 RESID 46 (P): ----- -0.399 ----- -3.825 ----- ----- RESID 47 (R): 3.530 0.677 ----- ----- -0.258 0.537 RESID 48 (D): 6.682 -0.439 ----- -1.282 -1.507 0.478 RESID 49 (R): 0.776 -0.074 ----- -2.487 -2.468 -0.086 RESID 50 (Y): 3.924 -0.101 ----- ----- -5.284 -0.021 RESID 51 (T): -1.586 -0.243 ----- -2.560 -4.235 0.999 RESID 52 (K): -7.189 -0.029 ----- -3.062 ----- -0.218 RESID 53 (E): 2.824 -0.063 ----- -2.495 ----- -0.789 RESID 54 (S): 0.407 -0.414 ----- ----- -2.404 0.646 RESID 55 (R): -1.893 0.078 ----- -2.387 -1.646 -0.531 RESID 56 (G): 0.858 ----- ----- -2.569 ----- 0.056 RESID 57 (F): -1.714 0.835 ----- -4.252 -0.761 -0.227 RESID 58 (A): -1.703 0.523 ----- -4.415 1.376 0.651 RESID 59 (F): -3.662 0.737 ----- -2.448 ----- 0.340 RESID 60 (V): -2.003 0.188 ----- -4.645 -1.543 0.852 RESID 61 (R): -1.963 0.469 ----- -3.950 -3.385 0.243 RESID 62 (F): -1.494 0.506 ----- -4.001 -0.906 0.912 RESID 63 (H): 4.852 -0.759 ----- 1.198 -4.527 -1.024 RESID 64 (D): 1.082 0.017 ----- -2.677 -1.875 1.077 RESID 65 (K): 2.235 -0.182 ----- -2.165 -2.342 -0.170 RESID 66 (R): 1.211 -0.100 ----- ----- -3.473 0.542 RESID 67 (D): -1.308 -0.467 ----- -2.921 ----- -0.975 RESID 68 (A): -3.435 -0.662 ----- -3.247 -3.216 -1.151 RESID 69 (E): -1.048 -0.339 ----- -2.210 -2.857 -0.261 RESID 70 (D): 0.791 -0.257 ----- -2.562 -3.120 0.344 RESID 71 (A): 0.544 -0.911 ----- -3.252 -1.123 0.783 RESID 72 (M): 4.818 -0.701 ----- -1.274 -2.759 0.630 RESID 73 (D): -4.274 -0.164 ----- ----- -3.025 -0.097 RESID 74 (A): -0.065 -0.397 ----- -1.690 -3.319 -0.141 RESID 75 (M): -2.462 0.136 ----- -4.132 ----- 0.592 RESID 76 (D): -1.092 -0.038 ----- -1.213 -2.216 0.066 RESID 77 (G): 2.738 ----- ----- -2.482 ----- 0.205 RESID 78 (A): 0.921 -0.178 ----- -2.800 -3.565 0.248 RESID 79 (V): 1.924 0.049 ----- ----- -3.499 -0.263 RESID 80 (L): 5.055 0.049 ----- ----- -0.047 0.380 RESID 81 (D): 11.803 -0.385 ----- -2.426 -5.356 1.181 RESID 82 (G): -6.560 ----- ----- -2.307 ----- 0.005 RESID 83 (R): 0.219 -0.284 ----- -3.434 -1.799 -0.341 RESID 84 (E): 2.700 -1.258 ----- -1.775 -6.153 -0.084 RESID 85 (L): 9.507 -0.334 ----- ----- -4.182 1.396 RESID 86 (R): 1.023 0.098 ----- -2.709 -4.709 -1.401 RESID 87 (V): 2.937 0.008 ----- -3.013 -3.053 1.186 RESID 88 (Q): -0.765 0.313 ----- -2.522 -1.033 -0.148 RESID 89 (M): 2.044 -0.031 ----- ----- -4.053 0.186 RESID 90 (A): 1.653 0.220 ----- ----- -3.945 0.550 RESID 91 (R): ----- -0.243 ----- -1.081 -2.534 1.934 RESID 92 (Y): 2.599 ----- ----- ----- -0.904 -0.000 RESID 93 (G): 2.498 ----- ----- -3.284 ----- -0.271 RESID 94 (R): 2.029 -0.209 ----- ----- -1.164 0.122 RESID 97 (D): 3.240 -0.108 ----- ----- -2.587 0.106 RESID 98 (S): 0.363 0.010 ----- -4.694 ----- -0.420 RESID 99 (H): ----- ----- ----- ----- -4.826 ----- RESID 100 (H): ----- ----- ----- ----- -6.809 -0.576 DATA CS_STAT_INFO N RMS: 3.792 ppm Count: 89 Average Difference: -0.884 +/- 3.709 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 99 Average Difference: 0.056 +/- 0.378 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: 3.055 ppm Count: 66 Average Difference: 2.837 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 3.199 ppm Count: 75 Average Difference: 2.865 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 91 Average Difference: -0.144 +/- 0.631 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 114.258 2.166 RESID 2 (S): HA 4.388 4.388 4.401 -0.013 RESID 2 (S): CA 55.432 55.432 57.815 -2.383 RESID 2 (S): CB 60.935 60.935 63.897 -2.962 RESID 2 (S): H 8.112 8.112 8.311 -0.199 RESID 3 (Y): N 121.580 121.580 120.038 1.542 RESID 3 (Y): HA 4.637 4.637 4.856 -0.219 RESID 3 (Y): CB 35.822 35.822 39.936 -4.114 RESID 3 (Y): H 8.182 8.182 7.219 0.963 RESID 4 (G): N 109.681 109.681 108.291 1.390 RESID 4 (G): CA 42.434 42.434 45.245 -2.811 RESID 4 (G): H 8.361 8.361 8.497 -0.136 RESID 5 (R): N 120.061 120.061 121.696 -1.635 RESID 5 (R): HA 4.579 4.579 4.321 0.258 RESID 5 (R): H 7.950 7.950 8.339 -0.389 RESID 8 (P): HA 4.276 4.276 4.562 -0.286 RESID 8 (P): CA 60.335 60.335 63.802 -3.467 RESID 8 (P): CB 28.836 28.836 31.843 -3.007 RESID 9 (D): N 117.712 117.712 118.224 -0.512 RESID 9 (D): HA 4.547 4.547 4.849 -0.302 RESID 9 (D): CB 36.986 36.986 40.982 -3.996 RESID 9 (D): H 8.479 8.479 8.011 0.468 RESID 10 (V): N 118.590 118.590 120.960 -2.370 RESID 10 (V): HA 4.024 4.024 3.661 0.363 RESID 10 (V): CA 60.015 60.015 65.585 -5.570 RESID 10 (V): CB 28.938 28.938 31.881 -2.943 RESID 10 (V): H 7.627 7.627 7.703 -0.076 RESID 11 (E): N 122.294 122.294 118.429 3.865 RESID 11 (E): HA 4.043 4.043 4.191 -0.148 RESID 11 (E): CA 55.341 55.341 57.456 -2.115 RESID 11 (E): CB 26.350 26.350 28.785 -2.435 RESID 11 (E): H 8.507 8.507 8.532 -0.025 RESID 12 (G): N 107.496 107.496 106.098 1.398 RESID 12 (G): CA 42.239 42.239 45.220 -2.981 RESID 12 (G): H 8.063 8.063 8.187 -0.124 RESID 13 (M): N 118.513 118.513 117.728 0.785 RESID 13 (M): CB 30.961 30.961 36.132 -5.171 RESID 13 (M): H 7.462 7.462 7.588 -0.126 RESID 14 (T): N 119.367 119.367 115.072 4.295 RESID 14 (T): HA 4.524 4.524 4.378 0.146 RESID 14 (T): CB 67.348 67.348 69.377 -2.029 RESID 14 (T): H 9.031 9.031 8.706 0.325 RESID 15 (S): N 123.278 123.278 117.789 5.489 RESID 15 (S): HA 5.230 5.230 4.911 0.319 RESID 15 (S): CA 56.244 56.244 57.993 -1.749 RESID 15 (S): CB 61.823 61.823 64.075 -2.252 RESID 15 (S): H 9.223 9.223 8.885 0.338 RESID 16 (L): N 123.351 123.351 126.860 -3.509 RESID 16 (L): HA 5.027 5.027 4.453 0.574 RESID 16 (L): CB 40.969 40.969 41.460 -0.491 RESID 16 (L): H 9.396 9.396 7.817 1.579 RESID 17 (K): N 124.202 124.202 126.680 -2.478 RESID 17 (K): HA 4.610 4.610 5.645 -1.035 RESID 17 (K): CB 32.081 32.081 34.932 -2.851 RESID 17 (K): H 9.263 9.263 8.939 0.324 RESID 18 (V): N 130.111 130.111 118.476 11.635 RESID 18 (V): HA 4.755 4.755 4.952 -0.197 RESID 18 (V): CB 30.590 30.590 35.723 -5.133 RESID 18 (V): H 9.247 9.247 7.971 1.276 RESID 19 (D): N 125.168 125.168 123.031 2.137 RESID 19 (D): HA 5.220 5.220 5.073 0.147 RESID 19 (D): CA 50.511 50.511 52.298 -1.787 RESID 19 (D): CB 42.315 42.315 44.413 -2.098 RESID 19 (D): H 9.269 9.269 9.115 0.154 RESID 20 (N): N 112.069 112.069 113.542 -1.473 RESID 20 (N): HA 4.533 4.533 4.453 0.080 RESID 20 (N): CB 34.471 34.471 38.586 -4.115 RESID 20 (N): H 8.434 8.434 8.712 -0.278 RESID 21 (L): N 115.213 115.213 113.899 1.314 RESID 21 (L): HA 4.361 4.361 4.383 -0.022 RESID 21 (L): CB 40.669 40.669 41.595 -0.926 RESID 21 (L): H 7.446 7.446 7.723 -0.277 RESID 22 (T): N 111.646 111.646 111.017 0.629 RESID 22 (T): HA 4.358 4.358 4.574 -0.216 RESID 22 (T): CA 57.847 57.847 60.529 -2.682 RESID 22 (T): CB 67.874 67.874 70.858 -2.984 RESID 22 (T): H 8.341 8.341 7.981 0.360 RESID 23 (Y): N 121.961 121.961 116.210 5.751 RESID 23 (Y): HA 4.332 4.332 4.598 -0.266 RESID 23 (Y): CA 56.013 56.013 58.936 -2.923 RESID 23 (Y): CB 34.030 34.030 37.894 -3.864 RESID 23 (Y): H 8.574 8.574 8.853 -0.279 RESID 24 (R): N 115.017 115.017 116.224 -1.207 RESID 24 (R): HA 4.243 4.243 4.507 -0.264 RESID 24 (R): CA 52.918 52.918 54.816 -1.898 RESID 24 (R): CB 27.167 27.167 31.871 -4.704 RESID 24 (R): H 7.306 7.306 7.299 0.007 RESID 25 (T): N 119.202 119.202 117.835 1.367 RESID 25 (T): HA 4.028 4.028 4.225 -0.197 RESID 25 (T): CA 62.017 62.017 63.902 -1.885 RESID 25 (T): CB 65.531 65.531 69.677 -4.146 RESID 25 (T): H 7.336 7.336 7.562 -0.226 RESID 26 (S): N 124.278 124.278 115.851 8.427 RESID 26 (S): HA 4.844 4.844 4.869 -0.025 RESID 26 (S): CA 52.638 52.638 55.436 -2.798 RESID 26 (S): CB 61.560 61.560 65.950 -4.389 RESID 26 (S): H 8.341 8.341 8.094 0.247 RESID 27 (P): HA 4.013 4.013 4.420 -0.407 RESID 27 (P): CA 62.775 62.775 64.763 -1.988 RESID 28 (D): N 115.653 115.653 117.863 -2.210 RESID 28 (D): HA 4.374 4.374 4.470 -0.096 RESID 28 (D): CA 54.447 54.447 57.541 -3.094 RESID 28 (D): CB 38.036 38.036 40.347 -2.311 RESID 28 (D): H 8.012 8.012 8.760 -0.748 RESID 29 (T): N 118.138 118.138 118.233 -0.095 RESID 29 (T): HA 3.902 3.902 4.180 -0.278 RESID 29 (T): CA 62.742 62.742 66.252 -3.510 RESID 29 (T): CB 65.388 65.388 68.731 -3.343 RESID 29 (T): H 7.772 7.772 7.510 0.262 RESID 30 (L): N 118.852 118.852 121.561 -2.709 RESID 30 (L): HA 4.048 4.048 4.269 -0.221 RESID 30 (L): CA 54.961 54.961 57.785 -2.824 RESID 30 (L): CB 39.534 39.534 41.513 -1.979 RESID 30 (L): H 7.434 7.434 7.999 -0.565 RESID 31 (R): N 119.106 119.106 119.293 -0.187 RESID 31 (R): HA 3.628 3.628 4.080 -0.452 RESID 31 (R): CA 57.985 57.985 58.833 -0.848 RESID 31 (R): H 8.563 8.563 8.068 0.495 RESID 32 (R): N 115.807 115.807 119.164 -3.357 RESID 32 (R): HA 4.056 4.056 4.270 -0.214 RESID 32 (R): CA 56.295 56.295 58.992 -2.697 RESID 32 (R): CB 27.358 27.358 30.410 -3.052 RESID 32 (R): H 7.780 7.780 7.628 0.152 RESID 33 (V): N 115.238 115.238 119.663 -4.425 RESID 33 (V): HA 3.909 3.909 3.740 0.169 RESID 33 (V): CA 62.241 62.241 66.295 -4.054 RESID 33 (V): CB 29.263 29.263 32.125 -2.862 RESID 33 (V): H 7.778 7.778 8.523 -0.745 RESID 34 (F): N 116.326 116.326 114.944 1.382 RESID 34 (F): HA 4.502 4.502 4.935 -0.433 RESID 34 (F): CB 36.139 36.139 40.319 -4.180 RESID 34 (F): H 8.256 8.256 8.222 0.034 RESID 35 (E): N 119.225 119.225 122.149 -2.924 RESID 35 (E): HA 5.062 5.062 4.161 0.901 RESID 35 (E): CA 54.671 54.671 59.562 -4.891 RESID 35 (E): CB 25.902 25.902 29.269 -3.367 RESID 35 (E): H 8.619 8.619 8.214 0.405 RESID 36 (K): N 118.414 118.414 118.194 0.220 RESID 36 (K): HA 3.886 3.886 4.158 -0.272 RESID 36 (K): CA 55.130 55.130 58.383 -3.253 RESID 36 (K): CB 28.962 28.962 31.798 -2.836 RESID 36 (K): H 6.870 6.870 7.741 -0.871 RESID 37 (Y): N 115.035 115.035 119.564 -4.529 RESID 37 (Y): HA 4.310 4.310 4.321 -0.011 RESID 37 (Y): CA 55.763 55.763 59.815 -4.052 RESID 37 (Y): CB 36.453 36.453 38.852 -2.400 RESID 37 (Y): H 7.619 7.619 7.714 -0.095 RESID 38 (G): N 104.721 104.721 105.450 -0.729 RESID 38 (G): CA 41.382 41.382 45.488 -4.106 RESID 38 (G): H 7.363 7.363 8.008 -0.645 RESID 39 (R): N 115.782 115.782 119.028 -3.246 RESID 39 (R): HA 4.378 4.378 4.679 -0.301 RESID 39 (R): CA 54.444 54.444 54.740 -0.296 RESID 39 (R): H 7.996 7.996 8.185 -0.189 RESID 40 (V): N 130.211 130.211 121.219 8.992 RESID 40 (V): HA 3.646 3.646 3.186 0.460 RESID 40 (V): CA 59.296 59.296 61.835 -2.539 RESID 40 (V): CB 30.160 30.160 31.046 -0.886 RESID 40 (V): H 8.862 8.862 8.371 0.491 RESID 41 (G): N 115.326 115.326 113.474 1.852 RESID 41 (G): CA 42.700 42.700 45.487 -2.787 RESID 41 (G): H 9.073 9.073 8.656 0.417 RESID 42 (D): N 115.706 115.706 117.792 -2.086 RESID 42 (D): HA 4.693 4.693 4.774 -0.081 RESID 42 (D): CB 41.207 41.207 43.494 -2.287 RESID 42 (D): H 7.353 7.353 7.473 -0.120 RESID 43 (V): N 122.699 122.699 119.319 3.380 RESID 43 (V): HA 4.691 4.691 4.522 0.169 RESID 43 (V): CB 31.847 31.847 34.795 -2.948 RESID 43 (V): H 7.451 7.451 8.347 -0.896 RESID 44 (Y): N 126.254 126.254 124.978 1.276 RESID 44 (Y): HA 5.095 5.095 3.651 1.444 RESID 44 (Y): CA 52.512 52.512 57.456 -4.944 RESID 44 (Y): H 9.156 9.156 7.507 1.649 RESID 45 (I): N 129.723 129.723 121.518 8.205 RESID 45 (I): HA 4.280 4.280 4.200 0.080 RESID 45 (I): CB 35.778 35.778 40.077 -4.299 RESID 45 (I): H 8.201 8.201 7.551 0.650 RESID 46 (P): HA 3.705 3.705 4.237 -0.532 RESID 46 (P): CA 59.668 59.668 63.337 -3.669 RESID 47 (R): N 119.862 119.862 117.194 2.668 RESID 47 (R): HA 4.642 4.642 4.184 0.458 RESID 47 (R): CB 29.579 29.579 28.517 1.062 RESID 47 (R): H 8.340 8.340 8.095 0.245 RESID 48 (D): N 123.986 123.986 121.115 2.871 RESID 48 (D): HA 4.380 4.380 4.889 -0.509 RESID 48 (D): CA 52.101 52.101 53.422 -1.321 RESID 48 (D): CB 40.610 40.610 43.587 -2.977 RESID 48 (D): H 8.681 8.681 8.249 0.432 RESID 49 (R): N 126.275 126.275 125.445 0.830 RESID 49 (R): HA 3.812 3.812 4.103 -0.291 RESID 49 (R): CA 55.307 55.307 57.308 -2.001 RESID 49 (R): CB 27.169 27.169 29.759 -2.590 RESID 49 (R): H 8.738 8.738 8.671 0.067 RESID 50 (Y): N 117.791 117.791 114.303 3.488 RESID 50 (Y): HA 4.596 4.596 4.756 -0.160 RESID 50 (Y): CB 35.574 35.574 39.556 -3.982 RESID 50 (Y): H 8.523 8.523 7.900 0.623 RESID 51 (T): N 110.505 110.505 110.290 0.215 RESID 51 (T): HA 4.235 4.235 4.574 -0.339 RESID 51 (T): CA 59.228 59.228 62.136 -2.908 RESID 51 (T): CB 67.318 67.318 71.266 -3.948 RESID 51 (T): H 9.066 9.066 7.749 1.317 RESID 52 (K): N 113.729 113.729 119.666 -5.937 RESID 52 (K): HA 3.931 3.931 3.956 -0.025 RESID 52 (K): CA 54.646 54.646 57.851 -3.205 RESID 52 (K): H 7.860 7.860 8.429 -0.569 RESID 53 (E): N 119.127 119.127 114.717 4.410 RESID 53 (E): HA 4.340 4.340 4.514 -0.174 RESID 53 (E): CA 53.567 53.567 56.050 -2.483 RESID 53 (E): H 7.721 7.721 7.766 -0.045 RESID 54 (S): N 116.299 116.299 116.217 0.082 RESID 54 (S): HA 4.333 4.333 4.684 -0.351 RESID 54 (S): CB 61.019 61.019 63.231 -2.212 RESID 54 (S): H 8.654 8.654 8.464 0.190 RESID 55 (R): N 121.221 121.221 121.573 -0.352 RESID 55 (R): HA 4.133 4.133 4.109 0.024 RESID 55 (R): CA 55.375 55.375 57.288 -1.913 RESID 55 (R): CB 28.161 28.161 30.018 -1.857 RESID 55 (R): H 8.012 8.012 7.949 0.063 RESID 56 (G): N 106.752 106.752 105.378 1.374 RESID 56 (G): CA 42.905 42.905 46.030 -3.125 RESID 56 (G): H 8.405 8.405 8.501 -0.096 RESID 57 (F): N 112.983 112.983 115.526 -2.543 RESID 57 (F): HA 5.596 5.596 4.714 0.882 RESID 57 (F): CA 51.481 51.481 55.596 -4.115 RESID 57 (F): CB 39.229 39.229 40.073 -0.844 RESID 57 (F): H 6.914 6.914 7.363 -0.449 RESID 58 (A): N 118.236 118.236 120.279 -2.043 RESID 58 (A): HA 4.767 4.767 4.153 0.614 RESID 58 (A): CA 46.720 46.720 50.862 -4.142 RESID 58 (A): CB 23.251 23.251 21.894 1.357 RESID 58 (A): H 8.821 8.821 8.105 0.716 RESID 59 (F): N 115.842 115.842 120.196 -4.354 RESID 59 (F): HA 5.701 5.701 5.070 0.631 RESID 59 (F): CA 53.534 53.534 55.901 -2.367 RESID 59 (F): H 8.991 8.991 8.305 0.686 RESID 60 (V): N 122.916 122.916 124.086 -1.170 RESID 60 (V): HA 4.254 4.254 4.095 0.159 RESID 60 (V): CA 58.598 58.598 62.736 -4.138 RESID 60 (V): CB 30.714 30.714 32.515 -1.801 RESID 60 (V): H 8.625 8.625 7.702 0.923 RESID 61 (R): N 124.385 124.385 121.571 2.814 RESID 61 (R): HA 5.411 5.411 5.492 -0.081 RESID 61 (R): CA 50.673 50.673 54.516 -3.843 RESID 61 (R): CB 29.124 29.124 34.876 -5.752 RESID 61 (R): H 8.780 8.780 8.637 0.143 RESID 62 (F): N 122.679 122.679 117.444 5.235 RESID 62 (F): HA 4.851 4.851 5.187 -0.336 RESID 62 (F): CA 54.520 54.520 56.802 -2.282 RESID 62 (F): CB 39.441 39.441 43.571 -4.130 RESID 62 (F): H 9.251 9.251 8.486 0.765 RESID 63 (H): N 119.799 119.799 114.508 5.291 RESID 63 (H): HA 4.359 4.359 5.143 -0.784 RESID 63 (H): CA 56.936 56.936 54.792 2.143 RESID 63 (H): CB 27.011 27.011 31.842 -4.831 RESID 63 (H): H 8.022 8.022 9.325 -1.303 RESID 64 (D): N 119.751 119.751 120.346 -0.595 RESID 64 (D): HA 5.055 5.055 4.745 0.310 RESID 64 (D): CA 50.044 50.044 52.348 -2.304 RESID 64 (D): CB 40.993 40.993 43.812 -2.819 RESID 64 (D): H 9.140 9.140 7.902 1.238 RESID 65 (K): N 127.656 127.656 126.849 0.807 RESID 65 (K): HA 3.840 3.840 4.009 -0.169 RESID 65 (K): CA 56.957 56.957 58.886 -1.929 RESID 65 (K): CB 30.072 30.072 32.621 -2.549 RESID 65 (K): H 8.779 8.779 8.651 0.128 RESID 66 (R): N 118.552 118.552 117.879 0.673 RESID 66 (R): HA 4.068 4.068 4.171 -0.103 RESID 66 (R): CB 26.514 26.514 30.037 -3.523 RESID 66 (R): H 8.598 8.598 8.501 0.097 RESID 67 (D): N 119.596 119.596 120.963 -1.367 RESID 67 (D): HA 4.203 4.203 4.589 -0.386 RESID 67 (D): CA 53.955 53.955 56.568 -2.613 RESID 67 (D): H 7.079 7.079 7.865 -0.786 RESID 68 (A): N 119.561 119.561 123.734 -4.173 RESID 68 (A): HA 2.896 2.896 3.679 -0.783 RESID 68 (A): CA 51.522 51.522 55.117 -3.595 RESID 68 (A): CB 15.355 15.355 18.395 -3.040 RESID 68 (A): H 6.810 6.810 8.090 -1.280 RESID 69 (E): N 117.453 117.453 117.842 -0.389 RESID 69 (E): HA 3.648 3.648 4.004 -0.356 RESID 69 (E): CA 56.927 56.927 59.028 -2.101 RESID 69 (E): CB 26.724 26.724 29.585 -2.861 RESID 69 (E): H 8.008 8.008 8.137 -0.129 RESID 70 (D): N 120.370 120.370 119.927 0.443 RESID 70 (D): HA 4.268 4.268 4.512 -0.244 RESID 70 (D): CA 54.239 54.239 56.758 -2.518 RESID 70 (D): CB 37.290 37.290 40.349 -3.059 RESID 70 (D): H 8.008 8.008 7.643 0.365 RESID 71 (A): N 122.195 122.195 121.527 0.668 RESID 71 (A): HA 2.827 2.827 3.580 -0.753 RESID 71 (A): CA 51.472 51.472 54.847 -3.376 RESID 71 (A): CB 16.928 16.928 18.200 -1.272 RESID 71 (A): H 8.123 8.123 7.723 0.400 RESID 72 (M): N 118.587 118.587 113.599 4.988 RESID 72 (M): HA 3.644 3.644 4.381 -0.737 RESID 72 (M): CA 57.019 57.019 58.201 -1.182 RESID 72 (M): CB 30.002 30.002 32.881 -2.879 RESID 72 (M): H 8.303 8.303 7.607 0.696 RESID 73 (D): N 116.865 116.865 121.047 -4.182 RESID 73 (D): HA 4.319 4.319 4.468 -0.149 RESID 73 (D): CB 37.919 37.919 40.959 -3.040 RESID 73 (D): H 7.696 7.696 7.848 -0.152 RESID 74 (A): N 118.013 118.013 119.419 -1.406 RESID 74 (A): HA 4.112 4.112 4.674 -0.562 RESID 74 (A): CA 51.058 51.058 52.769 -1.711 RESID 74 (A): CB 17.366 17.366 20.686 -3.320 RESID 74 (A): H 7.298 7.298 7.503 -0.205 RESID 75 (M): N 112.292 112.292 114.551 -2.259 RESID 75 (M): HA 4.729 4.729 4.583 0.146 RESID 75 (M): CA 50.438 50.438 54.794 -4.356 RESID 75 (M): H 8.041 8.041 7.485 0.556 RESID 76 (D): N 119.960 119.960 121.910 -1.950 RESID 76 (D): HA 4.390 4.390 4.529 -0.139 RESID 76 (D): CA 54.835 54.835 54.794 0.042 RESID 76 (D): CB 38.427 38.427 39.283 -0.856 RESID 76 (D): H 7.800 7.800 8.054 -0.254 RESID 77 (G): N 117.720 117.720 108.406 9.314 RESID 77 (G): CA 42.772 42.772 44.771 -1.999 RESID 77 (G): H 8.604 8.604 8.066 0.538 RESID 78 (A): N 123.735 123.735 123.794 -0.059 RESID 78 (A): HA 4.303 4.303 4.605 -0.302 RESID 78 (A): CA 49.091 49.091 51.615 -2.524 RESID 78 (A): CB 17.192 17.192 20.729 -3.537 RESID 78 (A): H 7.912 7.912 7.607 0.305 RESID 79 (V): N 118.725 118.725 117.614 1.111 RESID 79 (V): HA 4.627 4.627 4.891 -0.264 RESID 79 (V): CB 29.698 29.698 33.903 -4.205 RESID 79 (V): H 8.068 8.068 8.180 -0.112 RESID 80 (L): N 129.443 129.443 128.350 1.093 RESID 80 (L): HA 4.550 4.550 4.204 0.346 RESID 80 (L): CB 42.418 42.418 42.541 -0.123 RESID 80 (L): H 8.889 8.889 8.605 0.284 RESID 81 (D): N 129.558 129.558 114.887 14.671 RESID 81 (D): HA 4.227 4.227 4.725 -0.498 RESID 81 (D): CA 52.030 52.030 54.567 -2.537 RESID 81 (D): CB 37.032 37.032 42.092 -5.060 RESID 81 (D): H 9.425 9.425 8.042 1.383 RESID 82 (G): N 100.653 100.653 107.188 -6.535 RESID 82 (G): CA 42.597 42.597 45.814 -3.217 RESID 82 (G): H 8.005 8.005 8.208 -0.203 RESID 83 (R): N 120.115 120.115 119.215 0.900 RESID 83 (R): HA 4.543 4.543 4.859 -0.316 RESID 83 (R): CA 51.375 51.375 53.928 -2.554 RESID 83 (R): CB 30.333 30.333 31.863 -1.530 RESID 83 (R): H 7.494 7.494 7.998 -0.504 RESID 84 (E): N 121.248 121.248 118.408 2.840 RESID 84 (E): HA 4.301 4.301 5.227 -0.926 RESID 84 (E): CA 53.137 53.137 55.800 -2.663 RESID 84 (E): CB 26.935 26.935 30.999 -4.064 RESID 84 (E): H 8.349 8.349 8.466 -0.117 RESID 85 (L): N 128.085 128.085 119.542 8.543 RESID 85 (L): HA 4.557 4.557 4.697 -0.140 RESID 85 (L): CB 40.575 40.575 46.204 -5.629 RESID 85 (L): H 9.361 9.361 7.990 1.371 RESID 86 (R): N 121.116 121.116 118.475 2.641 RESID 86 (R): HA 5.165 5.165 5.114 0.051 RESID 86 (R): CA 51.312 51.312 53.953 -2.641 RESID 86 (R): CB 29.376 29.376 33.614 -4.238 RESID 86 (R): H 7.484 7.484 8.494 -1.010 RESID 87 (V): N 126.175 126.175 123.899 2.276 RESID 87 (V): HA 5.013 5.013 4.960 0.053 RESID 87 (V): CA 58.310 58.310 61.607 -3.297 RESID 87 (V): CB 31.333 31.333 35.247 -3.914 RESID 87 (V): H 9.376 9.376 9.002 0.374 RESID 88 (Q): N 122.141 122.141 123.278 -1.137 RESID 88 (Q): HA 4.979 4.979 4.633 0.346 RESID 88 (Q): CA 50.631 50.631 53.279 -2.648 RESID 88 (Q): CB 30.515 30.515 31.752 -1.236 RESID 88 (Q): H 8.496 8.496 8.891 -0.395 RESID 89 (M): N 121.805 121.805 119.547 2.258 RESID 89 (M): HA 4.597 4.597 4.483 0.114 RESID 89 (M): CB 28.654 28.654 31.829 -3.175 RESID 89 (M): H 8.738 8.738 8.687 0.051 RESID 90 (A): N 127.625 127.625 126.129 1.496 RESID 90 (A): HA 4.595 4.595 4.288 0.307 RESID 90 (A): CB 16.432 16.432 20.034 -3.602 RESID 90 (A): H 8.643 8.643 8.133 0.510 RESID 91 (R): HA 4.200 4.200 4.363 -0.163 RESID 91 (R): CA 54.040 54.040 56.012 -1.972 RESID 91 (R): CB 28.411 28.411 29.966 -1.555 RESID 91 (R): H 10.211 10.211 8.487 1.724 RESID 92 (Y): N 120.061 120.061 118.938 1.123 RESID 92 (Y): CB 36.766 36.766 39.471 -2.705 RESID 92 (Y): H 8.170 8.170 7.436 0.734 RESID 93 (G): N 109.723 109.723 108.536 1.187 RESID 93 (G): CA 41.898 41.898 45.600 -3.702 RESID 93 (G): H 8.318 8.318 8.572 -0.254 RESID 94 (R): N 120.983 120.983 119.599 1.384 RESID 94 (R): HA 4.207 4.207 4.572 -0.365 RESID 94 (R): CB 28.149 28.149 31.487 -3.338 RESID 94 (R): H 8.049 8.049 7.899 0.150 RESID 97 (D): N 119.731 119.731 116.408 3.323 RESID 97 (D): HA 4.504 4.504 4.797 -0.293 RESID 97 (D): CB 38.288 38.288 40.701 -2.413 RESID 97 (D): H 8.189 8.189 8.040 0.149 RESID 98 (S): N 115.957 115.957 115.493 0.464 RESID 98 (S): HA 4.292 4.292 4.425 -0.133 RESID 98 (S): CA 55.578 55.578 60.300 -4.722 RESID 98 (S): H 8.071 8.071 8.146 -0.075 RESID 99 (H): CB 26.829 26.829 31.705 -4.876 RESID 100 (H): CB 26.620 26.620 30.547 -3.927 RESID 100 (H): H 8.293 8.293 7.533 0.760 N HA C CA CB H RESID 3 (Y): 1.542 -0.219 ----- ----- -4.114 0.963 RESID 4 (G): 1.390 ----- ----- -2.811 ----- -0.136 RESID 5 (R): -1.635 0.258 ----- ----- ----- -0.389 RESID 8 (P): ----- -0.286 ----- -3.467 -3.007 ----- RESID 9 (D): -0.512 -0.302 ----- ----- -3.996 0.468 RESID 10 (V): -2.370 0.363 ----- -5.570 -2.943 -0.076 RESID 11 (E): 3.865 -0.148 ----- -2.115 -2.435 -0.025 RESID 12 (G): 1.398 ----- ----- -2.981 ----- -0.124 RESID 13 (M): 0.785 ----- ----- ----- -5.171 -0.126 RESID 14 (T): 4.295 0.146 ----- ----- -2.029 0.325 RESID 15 (S): 5.489 0.319 ----- -1.749 -2.252 0.338 RESID 16 (L): -3.509 0.574 ----- ----- -0.491 1.579 RESID 17 (K): -2.478 -1.035 ----- ----- -2.851 0.324 RESID 18 (V): 11.635 -0.197 ----- ----- -5.133 1.276 RESID 19 (D): 2.137 0.147 ----- -1.787 -2.098 0.154 RESID 20 (N): -1.473 0.080 ----- ----- -4.115 -0.278 RESID 21 (L): 1.314 -0.022 ----- ----- -0.926 -0.277 RESID 22 (T): 0.629 -0.216 ----- -2.682 -2.984 0.360 RESID 23 (Y): 5.751 -0.266 ----- -2.923 -3.864 -0.279 RESID 24 (R): -1.207 -0.264 ----- -1.898 -4.704 0.007 RESID 25 (T): 1.367 -0.197 ----- -1.885 -4.146 -0.226 RESID 26 (S): 8.427 -0.025 ----- -2.798 -4.389 0.247 RESID 27 (P): ----- -0.407 ----- -1.988 ----- ----- RESID 28 (D): -2.210 -0.096 ----- -3.094 -2.311 -0.748 RESID 29 (T): -0.095 -0.278 ----- -3.510 -3.343 0.262 RESID 30 (L): -2.709 -0.221 ----- -2.824 -1.979 -0.565 RESID 31 (R): -0.187 -0.452 ----- -0.848 ----- 0.495 RESID 32 (R): -3.357 -0.214 ----- -2.697 -3.052 0.152 RESID 33 (V): -4.425 0.169 ----- -4.054 -2.862 -0.745 RESID 34 (F): 1.382 -0.433 ----- ----- -4.180 0.034 RESID 35 (E): -2.924 0.901 ----- -4.891 -3.367 0.405 RESID 36 (K): 0.220 -0.272 ----- -3.253 -2.836 -0.871 RESID 37 (Y): -4.529 -0.011 ----- -4.052 -2.400 -0.095 RESID 38 (G): -0.729 ----- ----- -4.106 ----- -0.645 RESID 39 (R): -3.246 -0.301 ----- -0.296 ----- -0.189 RESID 40 (V): 8.992 0.460 ----- -2.539 -0.886 0.491 RESID 41 (G): 1.852 ----- ----- -2.787 ----- 0.417 RESID 42 (D): -2.086 -0.081 ----- ----- -2.287 -0.120 RESID 43 (V): 3.380 0.169 ----- ----- -2.948 -0.896 RESID 44 (Y): 1.276 1.444 ----- -4.944 ----- 1.649 RESID 45 (I): 8.205 0.080 ----- ----- -4.299 0.650 RESID 46 (P): ----- -0.532 ----- -3.669 ----- ----- RESID 47 (R): 2.668 0.458 ----- ----- 1.062 0.245 RESID 48 (D): 2.871 -0.509 ----- -1.321 -2.977 0.432 RESID 49 (R): 0.830 -0.291 ----- -2.001 -2.590 0.067 RESID 50 (Y): 3.488 -0.160 ----- ----- -3.982 0.623 RESID 51 (T): 0.215 -0.339 ----- -2.908 -3.948 1.317 RESID 52 (K): -5.937 -0.025 ----- -3.205 ----- -0.569 RESID 53 (E): 4.410 -0.174 ----- -2.483 ----- -0.045 RESID 54 (S): 0.082 -0.351 ----- ----- -2.212 0.190 RESID 55 (R): -0.352 0.024 ----- -1.913 -1.857 0.063 RESID 56 (G): 1.374 ----- ----- -3.125 ----- -0.096 RESID 57 (F): -2.543 0.882 ----- -4.115 -0.844 -0.449 RESID 58 (A): -2.043 0.614 ----- -4.142 1.357 0.716 RESID 59 (F): -4.354 0.631 ----- -2.367 ----- 0.686 RESID 60 (V): -1.170 0.159 ----- -4.138 -1.801 0.923 RESID 61 (R): 2.814 -0.081 ----- -3.843 -5.752 0.143 RESID 62 (F): 5.235 -0.336 ----- -2.282 -4.130 0.765 RESID 63 (H): 5.291 -0.784 ----- 2.143 -4.831 -1.303 RESID 64 (D): -0.595 0.310 ----- -2.304 -2.819 1.238 RESID 65 (K): 0.807 -0.169 ----- -1.929 -2.549 0.128 RESID 66 (R): 0.673 -0.103 ----- ----- -3.523 0.097 RESID 67 (D): -1.367 -0.386 ----- -2.613 ----- -0.786 RESID 68 (A): -4.173 -0.783 ----- -3.595 -3.040 -1.280 RESID 69 (E): -0.389 -0.356 ----- -2.101 -2.861 -0.129 RESID 70 (D): 0.443 -0.244 ----- -2.518 -3.059 0.365 RESID 71 (A): 0.668 -0.753 ----- -3.376 -1.272 0.400 RESID 72 (M): 4.988 -0.737 ----- -1.182 -2.879 0.696 RESID 73 (D): -4.182 -0.149 ----- ----- -3.040 -0.152 RESID 74 (A): -1.406 -0.562 ----- -1.711 -3.320 -0.205 RESID 75 (M): -2.259 0.146 ----- -4.356 ----- 0.556 RESID 76 (D): -1.950 -0.139 ----- 0.042 -0.856 -0.254 RESID 77 (G): 9.314 ----- ----- -1.999 ----- 0.538 RESID 78 (A): -0.059 -0.302 ----- -2.524 -3.537 0.305 RESID 79 (V): 1.111 -0.264 ----- ----- -4.205 -0.112 RESID 80 (L): 1.093 0.346 ----- ----- -0.123 0.284 RESID 81 (D): 14.671 -0.498 ----- -2.537 -5.060 1.383 RESID 82 (G): -6.535 ----- ----- -3.217 ----- -0.203 RESID 83 (R): 0.900 -0.316 ----- -2.554 -1.530 -0.504 RESID 84 (E): 2.840 -0.926 ----- -2.663 -4.064 -0.117 RESID 85 (L): 8.543 -0.140 ----- ----- -5.629 1.371 RESID 86 (R): 2.641 0.051 ----- -2.641 -4.238 -1.010 RESID 87 (V): 2.276 0.053 ----- -3.297 -3.914 0.374 RESID 88 (Q): -1.137 0.346 ----- -2.648 -1.236 -0.395 RESID 89 (M): 2.258 0.114 ----- ----- -3.175 0.051 RESID 90 (A): 1.496 0.307 ----- ----- -3.602 0.510 RESID 91 (R): ----- -0.163 ----- -1.972 -1.555 1.724 RESID 92 (Y): 1.123 ----- ----- ----- -2.705 0.734 RESID 93 (G): 1.187 ----- ----- -3.702 ----- -0.254 RESID 94 (R): 1.384 -0.365 ----- ----- -3.338 0.150 RESID 97 (D): 3.323 -0.293 ----- ----- -2.413 0.149 RESID 98 (S): 0.464 -0.133 ----- -4.722 ----- -0.075 RESID 99 (H): ----- ----- ----- ----- -4.876 ----- RESID 100 (H): ----- ----- ----- ----- -3.927 0.760 DATA CS_STAT_INFO N RMS: 3.862 ppm Count: 89 Average Difference: -0.998 +/- 3.752 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 99 Average Difference: 0.095 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.991 ppm Count: 66 Average Difference: 2.734 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 3.276 ppm Count: 75 Average Difference: 2.963 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 91 Average Difference: -0.150 +/- 0.618 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 114.648 1.776 RESID 2 (S): HA 4.388 4.388 4.784 -0.396 RESID 2 (S): CA 55.432 55.432 57.565 -2.133 RESID 2 (S): CB 60.935 60.935 64.531 -3.596 RESID 2 (S): H 8.112 8.112 7.989 0.123 RESID 3 (Y): N 121.580 121.580 118.490 3.090 RESID 3 (Y): HA 4.637 4.637 4.855 -0.218 RESID 3 (Y): CB 35.822 35.822 39.733 -3.910 RESID 3 (Y): H 8.182 8.182 8.417 -0.235 RESID 4 (G): N 109.681 109.681 108.498 1.183 RESID 4 (G): CA 42.434 42.434 45.084 -2.650 RESID 4 (G): H 8.361 8.361 8.375 -0.014 RESID 5 (R): N 120.061 120.061 121.019 -0.958 RESID 5 (R): HA 4.579 4.579 4.220 0.359 RESID 5 (R): H 7.950 7.950 8.348 -0.398 RESID 8 (P): HA 4.276 4.276 4.416 -0.140 RESID 8 (P): CA 60.335 60.335 64.644 -4.309 RESID 8 (P): CB 28.836 28.836 31.770 -2.934 RESID 9 (D): N 117.712 117.712 117.432 0.280 RESID 9 (D): HA 4.547 4.547 4.707 -0.160 RESID 9 (D): CB 36.986 36.986 40.794 -3.808 RESID 9 (D): H 8.479 8.479 7.850 0.629 RESID 10 (V): N 118.590 118.590 118.353 0.237 RESID 10 (V): HA 4.024 4.024 3.876 0.148 RESID 10 (V): CA 60.015 60.015 64.518 -4.503 RESID 10 (V): CB 28.938 28.938 31.628 -2.691 RESID 10 (V): H 7.627 7.627 7.227 0.400 RESID 11 (E): N 122.294 122.294 119.862 2.432 RESID 11 (E): HA 4.043 4.043 4.314 -0.271 RESID 11 (E): CA 55.341 55.341 57.045 -1.704 RESID 11 (E): CB 26.350 26.350 29.052 -2.702 RESID 11 (E): H 8.507 8.507 8.432 0.075 RESID 12 (G): N 107.496 107.496 106.810 0.686 RESID 12 (G): CA 42.239 42.239 45.435 -3.196 RESID 12 (G): H 8.063 8.063 8.058 0.005 RESID 13 (M): N 118.513 118.513 118.116 0.397 RESID 13 (M): CB 30.961 30.961 36.234 -5.273 RESID 13 (M): H 7.462 7.462 7.506 -0.044 RESID 14 (T): N 119.367 119.367 114.911 4.456 RESID 14 (T): HA 4.524 4.524 4.406 0.118 RESID 14 (T): CB 67.348 67.348 69.499 -2.151 RESID 14 (T): H 9.031 9.031 8.623 0.408 RESID 15 (S): N 123.278 123.278 115.102 8.176 RESID 15 (S): HA 5.230 5.230 5.674 -0.444 RESID 15 (S): CA 56.244 56.244 56.783 -0.539 RESID 15 (S): CB 61.823 61.823 66.747 -4.924 RESID 15 (S): H 9.223 9.223 8.261 0.962 RESID 16 (L): N 123.351 123.351 121.697 1.654 RESID 16 (L): HA 5.027 5.027 4.754 0.273 RESID 16 (L): CB 40.969 40.969 46.861 -5.892 RESID 16 (L): H 9.396 9.396 8.327 1.069 RESID 17 (K): N 124.202 124.202 121.289 2.913 RESID 17 (K): HA 4.610 4.610 5.794 -1.184 RESID 17 (K): CB 32.081 32.081 36.535 -4.454 RESID 17 (K): H 9.263 9.263 9.150 0.113 RESID 18 (V): N 130.111 130.111 119.768 10.343 RESID 18 (V): HA 4.755 4.755 4.933 -0.178 RESID 18 (V): CB 30.590 30.590 35.333 -4.743 RESID 18 (V): H 9.247 9.247 7.928 1.319 RESID 19 (D): N 125.168 125.168 123.609 1.559 RESID 19 (D): HA 5.220 5.220 5.085 0.135 RESID 19 (D): CA 50.511 50.511 51.764 -1.253 RESID 19 (D): CB 42.315 42.315 43.740 -1.425 RESID 19 (D): H 9.269 9.269 9.104 0.165 RESID 20 (N): N 112.069 112.069 117.317 -5.248 RESID 20 (N): HA 4.533 4.533 4.389 0.144 RESID 20 (N): CB 34.471 34.471 38.079 -3.608 RESID 20 (N): H 8.434 8.434 8.710 -0.276 RESID 21 (L): N 115.213 115.213 118.260 -3.047 RESID 21 (L): HA 4.361 4.361 4.984 -0.624 RESID 21 (L): CB 40.669 40.669 44.735 -4.066 RESID 21 (L): H 7.446 7.446 7.730 -0.284 RESID 22 (T): N 111.646 111.646 112.328 -0.682 RESID 22 (T): HA 4.358 4.358 4.584 -0.226 RESID 22 (T): CA 57.847 57.847 60.378 -2.531 RESID 22 (T): CB 67.874 67.874 70.779 -2.905 RESID 22 (T): H 8.341 8.341 8.093 0.248 RESID 23 (Y): N 121.961 121.961 117.934 4.027 RESID 23 (Y): HA 4.332 4.332 4.558 -0.226 RESID 23 (Y): CA 56.013 56.013 58.707 -2.694 RESID 23 (Y): CB 34.030 34.030 37.583 -3.553 RESID 23 (Y): H 8.574 8.574 8.817 -0.243 RESID 24 (R): N 115.017 115.017 116.377 -1.360 RESID 24 (R): HA 4.243 4.243 4.486 -0.243 RESID 24 (R): CA 52.918 52.918 54.615 -1.697 RESID 24 (R): CB 27.167 27.167 32.248 -5.081 RESID 24 (R): H 7.306 7.306 7.357 -0.051 RESID 25 (T): N 119.202 119.202 117.716 1.486 RESID 25 (T): HA 4.028 4.028 4.326 -0.298 RESID 25 (T): CA 62.017 62.017 64.015 -1.998 RESID 25 (T): CB 65.531 65.531 69.783 -4.252 RESID 25 (T): H 7.336 7.336 7.492 -0.156 RESID 26 (S): N 124.278 124.278 115.892 8.386 RESID 26 (S): HA 4.844 4.844 4.957 -0.113 RESID 26 (S): CA 52.638 52.638 55.615 -2.977 RESID 26 (S): CB 61.560 61.560 65.498 -3.938 RESID 26 (S): H 8.341 8.341 8.084 0.257 RESID 27 (P): HA 4.013 4.013 4.290 -0.277 RESID 27 (P): CA 62.775 62.775 64.978 -2.203 RESID 28 (D): N 115.653 115.653 116.179 -0.526 RESID 28 (D): HA 4.374 4.374 4.505 -0.131 RESID 28 (D): CA 54.447 54.447 57.107 -2.660 RESID 28 (D): CB 38.036 38.036 39.519 -1.483 RESID 28 (D): H 8.012 8.012 8.877 -0.865 RESID 29 (T): N 118.138 118.138 115.796 2.342 RESID 29 (T): HA 3.902 3.902 4.131 -0.229 RESID 29 (T): CA 62.742 62.742 65.342 -2.600 RESID 29 (T): CB 65.388 65.388 68.606 -3.217 RESID 29 (T): H 7.772 7.772 7.407 0.365 RESID 30 (L): N 118.852 118.852 121.591 -2.739 RESID 30 (L): HA 4.048 4.048 4.289 -0.241 RESID 30 (L): CA 54.961 54.961 58.044 -3.083 RESID 30 (L): CB 39.534 39.534 41.287 -1.753 RESID 30 (L): H 7.434 7.434 7.785 -0.351 RESID 31 (R): N 119.106 119.106 118.813 0.293 RESID 31 (R): HA 3.628 3.628 4.117 -0.489 RESID 31 (R): CA 57.985 57.985 58.717 -0.732 RESID 31 (R): H 8.563 8.563 7.885 0.678 RESID 32 (R): N 115.807 115.807 118.989 -3.182 RESID 32 (R): HA 4.056 4.056 4.302 -0.246 RESID 32 (R): CA 56.295 56.295 59.044 -2.749 RESID 32 (R): CB 27.358 27.358 30.549 -3.191 RESID 32 (R): H 7.780 7.780 7.840 -0.060 RESID 33 (V): N 115.238 115.238 116.741 -1.503 RESID 33 (V): HA 3.909 3.909 3.869 0.040 RESID 33 (V): CA 62.241 62.241 65.496 -3.256 RESID 33 (V): CB 29.263 29.263 31.337 -2.074 RESID 33 (V): H 7.778 7.778 8.601 -0.823 RESID 34 (F): N 116.326 116.326 117.676 -1.350 RESID 34 (F): HA 4.502 4.502 4.969 -0.467 RESID 34 (F): CB 36.139 36.139 39.979 -3.840 RESID 34 (F): H 8.256 8.256 7.768 0.488 RESID 35 (E): N 119.225 119.225 121.688 -2.463 RESID 35 (E): HA 5.062 5.062 4.174 0.888 RESID 35 (E): CA 54.671 54.671 59.806 -5.135 RESID 35 (E): CB 25.902 25.902 29.222 -3.320 RESID 35 (E): H 8.619 8.619 8.105 0.514 RESID 36 (K): N 118.414 118.414 118.238 0.176 RESID 36 (K): HA 3.886 3.886 4.136 -0.250 RESID 36 (K): CA 55.130 55.130 58.468 -3.338 RESID 36 (K): CB 28.962 28.962 31.799 -2.837 RESID 36 (K): H 6.870 6.870 7.808 -0.938 RESID 37 (Y): N 115.035 115.035 119.479 -4.444 RESID 37 (Y): HA 4.310 4.310 4.318 -0.008 RESID 37 (Y): CA 55.763 55.763 60.066 -4.303 RESID 37 (Y): CB 36.453 36.453 38.984 -2.531 RESID 37 (Y): H 7.619 7.619 7.869 -0.250 RESID 38 (G): N 104.721 104.721 106.624 -1.903 RESID 38 (G): CA 41.382 41.382 45.426 -4.044 RESID 38 (G): H 7.363 7.363 8.118 -0.755 RESID 39 (R): N 115.782 115.782 120.485 -4.703 RESID 39 (R): HA 4.378 4.378 4.931 -0.553 RESID 39 (R): CA 54.444 54.444 55.167 -0.723 RESID 39 (R): H 7.996 7.996 8.084 -0.088 RESID 40 (V): N 130.211 130.211 121.627 8.584 RESID 40 (V): HA 3.646 3.646 3.336 0.310 RESID 40 (V): CA 59.296 59.296 62.343 -3.047 RESID 40 (V): CB 30.160 30.160 31.632 -1.472 RESID 40 (V): H 8.862 8.862 8.652 0.210 RESID 41 (G): N 115.326 115.326 114.184 1.142 RESID 41 (G): CA 42.700 42.700 45.415 -2.715 RESID 41 (G): H 9.073 9.073 8.759 0.314 RESID 42 (D): N 115.706 115.706 117.963 -2.257 RESID 42 (D): HA 4.693 4.693 4.785 -0.092 RESID 42 (D): CB 41.207 41.207 43.242 -2.035 RESID 42 (D): H 7.353 7.353 7.533 -0.180 RESID 43 (V): N 122.699 122.699 119.726 2.973 RESID 43 (V): HA 4.691 4.691 4.412 0.279 RESID 43 (V): CB 31.847 31.847 33.858 -2.011 RESID 43 (V): H 7.451 7.451 8.561 -1.110 RESID 44 (Y): N 126.254 126.254 127.007 -0.753 RESID 44 (Y): HA 5.095 5.095 4.538 0.557 RESID 44 (Y): CA 52.512 52.512 57.685 -5.173 RESID 44 (Y): H 9.156 9.156 7.542 1.614 RESID 45 (I): N 129.723 129.723 121.684 8.039 RESID 45 (I): HA 4.280 4.280 4.120 0.160 RESID 45 (I): CB 35.778 35.778 39.125 -3.347 RESID 45 (I): H 8.201 8.201 7.249 0.952 RESID 46 (P): HA 3.705 3.705 4.195 -0.490 RESID 46 (P): CA 59.668 59.668 63.440 -3.772 RESID 47 (R): N 119.862 119.862 117.283 2.579 RESID 47 (R): HA 4.642 4.642 3.824 0.818 RESID 47 (R): CB 29.579 29.579 28.593 0.986 RESID 47 (R): H 8.340 8.340 8.277 0.063 RESID 48 (D): N 123.986 123.986 118.640 5.346 RESID 48 (D): HA 4.380 4.380 4.827 -0.447 RESID 48 (D): CA 52.101 52.101 53.565 -1.464 RESID 48 (D): CB 40.610 40.610 41.354 -0.744 RESID 48 (D): H 8.681 8.681 8.277 0.404 RESID 49 (R): N 126.275 126.275 116.832 9.443 RESID 49 (R): HA 3.812 3.812 3.706 0.106 RESID 49 (R): CA 55.307 55.307 57.932 -2.626 RESID 49 (R): CB 27.169 27.169 27.861 -0.692 RESID 49 (R): H 8.738 8.738 8.183 0.555 RESID 50 (Y): N 117.791 117.791 114.472 3.319 RESID 50 (Y): HA 4.596 4.596 4.752 -0.156 RESID 50 (Y): CB 35.574 35.574 39.468 -3.894 RESID 50 (Y): H 8.523 8.523 7.872 0.651 RESID 51 (T): N 110.505 110.505 111.039 -0.534 RESID 51 (T): HA 4.235 4.235 4.350 -0.115 RESID 51 (T): CA 59.228 59.228 61.635 -2.407 RESID 51 (T): CB 67.318 67.318 70.152 -2.834 RESID 51 (T): H 9.066 9.066 7.743 1.323 RESID 52 (K): N 113.729 113.729 119.283 -5.554 RESID 52 (K): HA 3.931 3.931 3.991 -0.060 RESID 52 (K): CA 54.646 54.646 57.814 -3.168 RESID 52 (K): H 7.860 7.860 8.392 -0.532 RESID 53 (E): N 119.127 119.127 115.195 3.932 RESID 53 (E): HA 4.340 4.340 4.494 -0.154 RESID 53 (E): CA 53.567 53.567 56.243 -2.676 RESID 53 (E): H 7.721 7.721 8.601 -0.880 RESID 54 (S): N 116.299 116.299 117.907 -1.608 RESID 54 (S): HA 4.333 4.333 4.208 0.125 RESID 54 (S): CB 61.019 61.019 63.489 -2.470 RESID 54 (S): H 8.654 8.654 8.384 0.270 RESID 55 (R): N 121.221 121.221 120.731 0.490 RESID 55 (R): HA 4.133 4.133 3.932 0.201 RESID 55 (R): CA 55.375 55.375 56.954 -1.579 RESID 55 (R): CB 28.161 28.161 29.115 -0.954 RESID 55 (R): H 8.012 8.012 8.513 -0.501 RESID 56 (G): N 106.752 106.752 105.493 1.259 RESID 56 (G): CA 42.905 42.905 45.217 -2.312 RESID 56 (G): H 8.405 8.405 8.716 -0.311 RESID 57 (F): N 112.983 112.983 117.112 -4.129 RESID 57 (F): HA 5.596 5.596 5.040 0.556 RESID 57 (F): CA 51.481 51.481 55.964 -4.482 RESID 57 (F): CB 39.229 39.229 40.277 -1.048 RESID 57 (F): H 6.914 6.914 7.514 -0.600 RESID 58 (A): N 118.236 118.236 120.307 -2.071 RESID 58 (A): HA 4.767 4.767 4.400 0.367 RESID 58 (A): CA 46.720 46.720 51.200 -4.480 RESID 58 (A): CB 23.251 23.251 21.985 1.266 RESID 58 (A): H 8.821 8.821 8.221 0.600 RESID 59 (F): N 115.842 115.842 120.487 -4.645 RESID 59 (F): HA 5.701 5.701 5.149 0.552 RESID 59 (F): CA 53.534 53.534 56.176 -2.643 RESID 59 (F): H 8.991 8.991 8.586 0.405 RESID 60 (V): N 122.916 122.916 124.950 -2.034 RESID 60 (V): HA 4.254 4.254 4.289 -0.035 RESID 60 (V): CA 58.598 58.598 62.001 -3.403 RESID 60 (V): CB 30.714 30.714 32.844 -2.130 RESID 60 (V): H 8.625 8.625 7.785 0.840 RESID 61 (R): N 124.385 124.385 120.640 3.745 RESID 61 (R): HA 5.411 5.411 5.433 -0.022 RESID 61 (R): CA 50.673 50.673 54.293 -3.620 RESID 61 (R): CB 29.124 29.124 34.816 -5.692 RESID 61 (R): H 8.780 8.780 8.543 0.237 RESID 62 (F): N 122.679 122.679 117.788 4.891 RESID 62 (F): HA 4.851 4.851 5.294 -0.443 RESID 62 (F): CA 54.520 54.520 56.610 -2.090 RESID 62 (F): CB 39.441 39.441 43.764 -4.323 RESID 62 (F): H 9.251 9.251 8.399 0.852 RESID 63 (H): N 119.799 119.799 113.765 6.034 RESID 63 (H): HA 4.359 4.359 5.242 -0.883 RESID 63 (H): CA 56.936 56.936 54.716 2.220 RESID 63 (H): CB 27.011 27.011 31.754 -4.743 RESID 63 (H): H 8.022 8.022 9.141 -1.119 RESID 64 (D): N 119.751 119.751 119.710 0.041 RESID 64 (D): HA 5.055 5.055 4.734 0.321 RESID 64 (D): CA 50.044 50.044 52.193 -2.149 RESID 64 (D): CB 40.993 40.993 43.756 -2.763 RESID 64 (D): H 9.140 9.140 7.824 1.316 RESID 65 (K): N 127.656 127.656 125.650 2.006 RESID 65 (K): HA 3.840 3.840 3.977 -0.137 RESID 65 (K): CA 56.957 56.957 59.762 -2.805 RESID 65 (K): CB 30.072 30.072 32.719 -2.647 RESID 65 (K): H 8.779 8.779 8.636 0.143 RESID 66 (R): N 118.552 118.552 117.932 0.620 RESID 66 (R): HA 4.068 4.068 4.103 -0.035 RESID 66 (R): CB 26.514 26.514 29.897 -3.383 RESID 66 (R): H 8.598 8.598 8.496 0.102 RESID 67 (D): N 119.596 119.596 120.890 -1.294 RESID 67 (D): HA 4.203 4.203 4.601 -0.398 RESID 67 (D): CA 53.955 53.955 56.593 -2.638 RESID 67 (D): H 7.079 7.079 7.709 -0.630 RESID 68 (A): N 119.561 119.561 122.872 -3.311 RESID 68 (A): HA 2.896 2.896 3.708 -0.812 RESID 68 (A): CA 51.522 51.522 54.905 -3.383 RESID 68 (A): CB 15.355 15.355 18.448 -3.093 RESID 68 (A): H 6.810 6.810 7.967 -1.157 RESID 69 (E): N 117.453 117.453 118.285 -0.832 RESID 69 (E): HA 3.648 3.648 4.006 -0.358 RESID 69 (E): CA 56.927 56.927 59.069 -2.142 RESID 69 (E): CB 26.724 26.724 29.622 -2.898 RESID 69 (E): H 8.008 8.008 8.296 -0.287 RESID 70 (D): N 120.370 120.370 119.883 0.487 RESID 70 (D): HA 4.268 4.268 4.503 -0.235 RESID 70 (D): CA 54.239 54.239 56.837 -2.598 RESID 70 (D): CB 37.290 37.290 40.414 -3.124 RESID 70 (D): H 8.008 8.008 7.643 0.365 RESID 71 (A): N 122.195 122.195 121.658 0.537 RESID 71 (A): HA 2.827 2.827 3.719 -0.892 RESID 71 (A): CA 51.472 51.472 54.781 -3.309 RESID 71 (A): CB 16.928 16.928 18.013 -1.085 RESID 71 (A): H 8.123 8.123 7.633 0.490 RESID 72 (M): N 118.587 118.587 113.613 4.974 RESID 72 (M): HA 3.644 3.644 4.353 -0.709 RESID 72 (M): CA 57.019 57.019 58.215 -1.196 RESID 72 (M): CB 30.002 30.002 32.796 -2.794 RESID 72 (M): H 8.303 8.303 7.574 0.729 RESID 73 (D): N 116.865 116.865 121.194 -4.329 RESID 73 (D): HA 4.319 4.319 4.481 -0.162 RESID 73 (D): CB 37.919 37.919 40.941 -3.022 RESID 73 (D): H 7.696 7.696 7.838 -0.142 RESID 74 (A): N 118.013 118.013 118.217 -0.204 RESID 74 (A): HA 4.112 4.112 4.506 -0.394 RESID 74 (A): CA 51.058 51.058 52.665 -1.607 RESID 74 (A): CB 17.366 17.366 20.655 -3.289 RESID 74 (A): H 7.298 7.298 7.427 -0.129 RESID 75 (M): N 112.292 112.292 115.186 -2.894 RESID 75 (M): HA 4.729 4.729 4.569 0.160 RESID 75 (M): CA 50.438 50.438 55.337 -4.899 RESID 75 (M): H 8.041 8.041 7.450 0.591 RESID 76 (D): N 119.960 119.960 120.703 -0.743 RESID 76 (D): HA 4.390 4.390 4.430 -0.040 RESID 76 (D): CA 54.835 54.835 56.126 -1.291 RESID 76 (D): CB 38.427 38.427 41.001 -2.574 RESID 76 (D): H 7.800 7.800 7.719 0.081 RESID 77 (G): N 117.720 117.720 114.795 2.925 RESID 77 (G): CA 42.772 42.772 45.379 -2.607 RESID 77 (G): H 8.604 8.604 8.634 -0.030 RESID 78 (A): N 123.735 123.735 122.496 1.239 RESID 78 (A): HA 4.303 4.303 4.476 -0.173 RESID 78 (A): CA 49.091 49.091 51.745 -2.654 RESID 78 (A): CB 17.192 17.192 20.566 -3.373 RESID 78 (A): H 7.912 7.912 7.591 0.321 RESID 79 (V): N 118.725 118.725 116.913 1.812 RESID 79 (V): HA 4.627 4.627 4.747 -0.120 RESID 79 (V): CB 29.698 29.698 34.809 -5.111 RESID 79 (V): H 8.068 8.068 8.065 0.003 RESID 80 (L): N 129.443 129.443 127.341 2.102 RESID 80 (L): HA 4.550 4.550 4.622 -0.072 RESID 80 (L): CB 42.418 42.418 42.968 -0.550 RESID 80 (L): H 8.889 8.889 8.788 0.101 RESID 81 (D): N 129.558 129.558 116.027 13.531 RESID 81 (D): HA 4.227 4.227 4.730 -0.503 RESID 81 (D): CA 52.030 52.030 54.801 -2.771 RESID 81 (D): CB 37.032 37.032 42.465 -5.433 RESID 81 (D): H 9.425 9.425 8.505 0.920 RESID 82 (G): N 100.653 100.653 107.354 -6.701 RESID 82 (G): CA 42.597 42.597 44.937 -2.340 RESID 82 (G): H 8.005 8.005 8.291 -0.286 RESID 83 (R): N 120.115 120.115 119.300 0.815 RESID 83 (R): HA 4.543 4.543 4.742 -0.199 RESID 83 (R): CA 51.375 51.375 54.607 -3.232 RESID 83 (R): CB 30.333 30.333 31.859 -1.526 RESID 83 (R): H 7.494 7.494 8.036 -0.542 RESID 84 (E): N 121.248 121.248 119.194 2.054 RESID 84 (E): HA 4.301 4.301 5.271 -0.970 RESID 84 (E): CA 53.137 53.137 55.106 -1.969 RESID 84 (E): CB 26.935 26.935 32.072 -5.137 RESID 84 (E): H 8.349 8.349 8.390 -0.041 RESID 85 (L): N 128.085 128.085 118.636 9.449 RESID 85 (L): HA 4.557 4.557 5.436 -0.879 RESID 85 (L): CB 40.575 40.575 45.840 -5.265 RESID 85 (L): H 9.361 9.361 8.003 1.358 RESID 86 (R): N 121.116 121.116 120.187 0.929 RESID 86 (R): HA 5.165 5.165 5.139 0.026 RESID 86 (R): CA 51.312 51.312 53.867 -2.555 RESID 86 (R): CB 29.376 29.376 34.182 -4.806 RESID 86 (R): H 7.484 7.484 8.567 -1.083 RESID 87 (V): N 126.175 126.175 123.314 2.861 RESID 87 (V): HA 5.013 5.013 4.981 0.032 RESID 87 (V): CA 58.310 58.310 61.669 -3.358 RESID 87 (V): CB 31.333 31.333 35.103 -3.770 RESID 87 (V): H 9.376 9.376 8.154 1.222 RESID 88 (Q): N 122.141 122.141 122.778 -0.637 RESID 88 (Q): HA 4.979 4.979 4.649 0.330 RESID 88 (Q): CA 50.631 50.631 53.292 -2.661 RESID 88 (Q): CB 30.515 30.515 31.453 -0.938 RESID 88 (Q): H 8.496 8.496 8.813 -0.317 RESID 89 (M): N 121.805 121.805 120.555 1.250 RESID 89 (M): HA 4.597 4.597 4.538 0.059 RESID 89 (M): CB 28.654 28.654 32.429 -3.776 RESID 89 (M): H 8.738 8.738 8.695 0.043 RESID 90 (A): N 127.625 127.625 126.071 1.554 RESID 90 (A): HA 4.595 4.595 4.252 0.343 RESID 90 (A): CB 16.432 16.432 20.036 -3.604 RESID 90 (A): H 8.643 8.643 8.416 0.227 RESID 91 (R): HA 4.200 4.200 4.318 -0.118 RESID 91 (R): CA 54.040 54.040 55.741 -1.701 RESID 91 (R): CB 28.411 28.411 30.904 -2.493 RESID 91 (R): H 10.211 10.211 8.345 1.866 RESID 92 (Y): N 120.061 120.061 118.553 1.508 RESID 92 (Y): CB 36.766 36.766 39.915 -3.149 RESID 92 (Y): H 8.170 8.170 7.491 0.679 RESID 93 (G): N 109.723 109.723 109.111 0.612 RESID 93 (G): CA 41.898 41.898 45.388 -3.490 RESID 93 (G): H 8.318 8.318 8.571 -0.253 RESID 94 (R): N 120.983 120.983 120.112 0.871 RESID 94 (R): HA 4.207 4.207 4.614 -0.407 RESID 94 (R): CB 28.149 28.149 32.067 -3.918 RESID 94 (R): H 8.049 8.049 7.692 0.357 RESID 97 (D): N 119.731 119.731 117.281 2.450 RESID 97 (D): HA 4.504 4.504 5.018 -0.514 RESID 97 (D): CB 38.288 38.288 40.718 -2.429 RESID 97 (D): H 8.189 8.189 8.345 -0.156 RESID 98 (S): N 115.957 115.957 114.776 1.181 RESID 98 (S): HA 4.292 4.292 4.724 -0.432 RESID 98 (S): CA 55.578 55.578 58.479 -2.901 RESID 98 (S): H 8.071 8.071 8.033 0.038 RESID 99 (H): CB 26.829 26.829 31.678 -4.849 RESID 100 (H): CB 26.620 26.620 31.028 -4.408 RESID 100 (H): H 8.293 8.293 8.427 -0.134 N HA C CA CB H RESID 3 (Y): 3.090 -0.218 ----- ----- -3.910 -0.235 RESID 4 (G): 1.183 ----- ----- -2.650 ----- -0.014 RESID 5 (R): -0.958 0.359 ----- ----- ----- -0.398 RESID 8 (P): ----- -0.140 ----- -4.309 -2.934 ----- RESID 9 (D): 0.280 -0.160 ----- ----- -3.808 0.629 RESID 10 (V): 0.237 0.148 ----- -4.503 -2.691 0.400 RESID 11 (E): 2.432 -0.271 ----- -1.704 -2.702 0.075 RESID 12 (G): 0.686 ----- ----- -3.196 ----- 0.005 RESID 13 (M): 0.397 ----- ----- ----- -5.273 -0.044 RESID 14 (T): 4.456 0.118 ----- ----- -2.151 0.408 RESID 15 (S): 8.176 -0.444 ----- -0.539 -4.924 0.962 RESID 16 (L): 1.654 0.273 ----- ----- -5.892 1.069 RESID 17 (K): 2.913 -1.184 ----- ----- -4.454 0.113 RESID 18 (V): 10.343 -0.178 ----- ----- -4.743 1.319 RESID 19 (D): 1.559 0.135 ----- -1.253 -1.425 0.165 RESID 20 (N): -5.248 0.144 ----- ----- -3.608 -0.276 RESID 21 (L): -3.047 -0.624 ----- ----- -4.066 -0.284 RESID 22 (T): -0.682 -0.226 ----- -2.531 -2.905 0.248 RESID 23 (Y): 4.027 -0.226 ----- -2.694 -3.553 -0.243 RESID 24 (R): -1.360 -0.243 ----- -1.697 -5.081 -0.051 RESID 25 (T): 1.486 -0.298 ----- -1.998 -4.252 -0.156 RESID 26 (S): 8.386 -0.113 ----- -2.977 -3.938 0.257 RESID 27 (P): ----- -0.277 ----- -2.203 ----- ----- RESID 28 (D): -0.526 -0.131 ----- -2.660 -1.483 -0.865 RESID 29 (T): 2.342 -0.229 ----- -2.600 -3.217 0.365 RESID 30 (L): -2.739 -0.241 ----- -3.083 -1.753 -0.351 RESID 31 (R): 0.293 -0.489 ----- -0.732 ----- 0.678 RESID 32 (R): -3.182 -0.246 ----- -2.749 -3.191 -0.060 RESID 33 (V): -1.503 0.040 ----- -3.256 -2.074 -0.823 RESID 34 (F): -1.350 -0.467 ----- ----- -3.840 0.488 RESID 35 (E): -2.463 0.888 ----- -5.135 -3.320 0.514 RESID 36 (K): 0.176 -0.250 ----- -3.338 -2.837 -0.938 RESID 37 (Y): -4.444 -0.008 ----- -4.303 -2.531 -0.250 RESID 38 (G): -1.903 ----- ----- -4.044 ----- -0.755 RESID 39 (R): -4.703 -0.553 ----- -0.723 ----- -0.088 RESID 40 (V): 8.584 0.310 ----- -3.047 -1.472 0.210 RESID 41 (G): 1.142 ----- ----- -2.715 ----- 0.314 RESID 42 (D): -2.257 -0.092 ----- ----- -2.035 -0.180 RESID 43 (V): 2.973 0.279 ----- ----- -2.011 -1.110 RESID 44 (Y): -0.753 0.557 ----- -5.173 ----- 1.614 RESID 45 (I): 8.039 0.160 ----- ----- -3.347 0.952 RESID 46 (P): ----- -0.490 ----- -3.772 ----- ----- RESID 47 (R): 2.579 0.818 ----- ----- 0.986 0.063 RESID 48 (D): 5.346 -0.447 ----- -1.464 -0.744 0.404 RESID 49 (R): 9.443 0.106 ----- -2.626 -0.692 0.555 RESID 50 (Y): 3.319 -0.156 ----- ----- -3.894 0.651 RESID 51 (T): -0.534 -0.115 ----- -2.407 -2.834 1.323 RESID 52 (K): -5.554 -0.060 ----- -3.168 ----- -0.532 RESID 53 (E): 3.932 -0.154 ----- -2.676 ----- -0.880 RESID 54 (S): -1.608 0.125 ----- ----- -2.470 0.270 RESID 55 (R): 0.490 0.201 ----- -1.579 -0.954 -0.501 RESID 56 (G): 1.259 ----- ----- -2.312 ----- -0.311 RESID 57 (F): -4.129 0.556 ----- -4.482 -1.048 -0.600 RESID 58 (A): -2.071 0.367 ----- -4.480 1.266 0.600 RESID 59 (F): -4.645 0.552 ----- -2.643 ----- 0.405 RESID 60 (V): -2.034 -0.035 ----- -3.403 -2.130 0.840 RESID 61 (R): 3.745 -0.022 ----- -3.620 -5.692 0.237 RESID 62 (F): 4.891 -0.443 ----- -2.090 -4.323 0.852 RESID 63 (H): 6.034 -0.883 ----- 2.220 -4.743 -1.119 RESID 64 (D): 0.041 0.321 ----- -2.149 -2.763 1.316 RESID 65 (K): 2.006 -0.137 ----- -2.805 -2.647 0.143 RESID 66 (R): 0.620 -0.035 ----- ----- -3.383 0.102 RESID 67 (D): -1.294 -0.398 ----- -2.638 ----- -0.630 RESID 68 (A): -3.311 -0.812 ----- -3.383 -3.093 -1.157 RESID 69 (E): -0.832 -0.358 ----- -2.142 -2.898 -0.287 RESID 70 (D): 0.487 -0.235 ----- -2.598 -3.124 0.365 RESID 71 (A): 0.537 -0.892 ----- -3.309 -1.085 0.490 RESID 72 (M): 4.974 -0.709 ----- -1.196 -2.794 0.729 RESID 73 (D): -4.329 -0.162 ----- ----- -3.022 -0.142 RESID 74 (A): -0.204 -0.394 ----- -1.607 -3.289 -0.129 RESID 75 (M): -2.894 0.160 ----- -4.899 ----- 0.591 RESID 76 (D): -0.743 -0.040 ----- -1.291 -2.574 0.081 RESID 77 (G): 2.925 ----- ----- -2.607 ----- -0.030 RESID 78 (A): 1.239 -0.173 ----- -2.654 -3.373 0.321 RESID 79 (V): 1.812 -0.120 ----- ----- -5.111 0.003 RESID 80 (L): 2.102 -0.072 ----- ----- -0.550 0.101 RESID 81 (D): 13.531 -0.503 ----- -2.771 -5.433 0.920 RESID 82 (G): -6.701 ----- ----- -2.340 ----- -0.286 RESID 83 (R): 0.815 -0.199 ----- -3.232 -1.526 -0.542 RESID 84 (E): 2.054 -0.970 ----- -1.969 -5.137 -0.041 RESID 85 (L): 9.449 -0.879 ----- ----- -5.265 1.358 RESID 86 (R): 0.929 0.026 ----- -2.555 -4.806 -1.083 RESID 87 (V): 2.861 0.032 ----- -3.358 -3.770 1.222 RESID 88 (Q): -0.637 0.330 ----- -2.661 -0.938 -0.317 RESID 89 (M): 1.250 0.059 ----- ----- -3.776 0.043 RESID 90 (A): 1.554 0.343 ----- ----- -3.604 0.227 RESID 91 (R): ----- -0.118 ----- -1.701 -2.493 1.866 RESID 92 (Y): 1.508 ----- ----- ----- -3.149 0.679 RESID 93 (G): 0.612 ----- ----- -3.490 ----- -0.253 RESID 94 (R): 0.871 -0.407 ----- ----- -3.918 0.357 RESID 97 (D): 2.450 -0.514 ----- ----- -2.429 -0.156 RESID 98 (S): 1.181 -0.432 ----- -2.901 ----- 0.038 RESID 99 (H): ----- ----- ----- ----- -4.849 ----- RESID 100 (H): ----- ----- ----- ----- -4.408 -0.134 DATA CS_STAT_INFO N RMS: 3.870 ppm Count: 89 Average Difference: -1.066 +/- 3.741 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 99 Average Difference: 0.137 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.928 ppm Count: 66 Average Difference: 2.677 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 3.417 ppm Count: 75 Average Difference: 3.087 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 91 Average Difference: -0.130 +/- 0.628 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 116.382 0.042 RESID 2 (S): HA 4.388 4.388 4.479 -0.091 RESID 2 (S): CA 55.432 55.432 57.937 -2.505 RESID 2 (S): CB 60.935 60.935 63.874 -2.939 RESID 2 (S): H 8.112 8.112 8.574 -0.462 RESID 3 (Y): N 121.580 121.580 119.756 1.824 RESID 3 (Y): HA 4.637 4.637 4.826 -0.189 RESID 3 (Y): CB 35.822 35.822 39.758 -3.936 RESID 3 (Y): H 8.182 8.182 7.477 0.705 RESID 4 (G): N 109.681 109.681 108.601 1.080 RESID 4 (G): CA 42.434 42.434 45.098 -2.664 RESID 4 (G): H 8.361 8.361 8.363 -0.002 RESID 5 (R): N 120.061 120.061 121.198 -1.137 RESID 5 (R): HA 4.579 4.579 4.375 0.204 RESID 5 (R): H 7.950 7.950 8.391 -0.441 RESID 8 (P): HA 4.276 4.276 4.476 -0.200 RESID 8 (P): CA 60.335 60.335 64.294 -3.959 RESID 8 (P): CB 28.836 28.836 31.484 -2.648 RESID 9 (D): N 117.712 117.712 118.181 -0.469 RESID 9 (D): HA 4.547 4.547 4.704 -0.157 RESID 9 (D): CB 36.986 36.986 40.881 -3.895 RESID 9 (D): H 8.479 8.479 7.836 0.643 RESID 10 (V): N 118.590 118.590 116.446 2.144 RESID 10 (V): HA 4.024 4.024 3.945 0.079 RESID 10 (V): CA 60.015 60.015 63.817 -3.802 RESID 10 (V): CB 28.938 28.938 30.637 -1.699 RESID 10 (V): H 7.627 7.627 7.550 0.077 RESID 11 (E): N 122.294 122.294 117.692 4.602 RESID 11 (E): HA 4.043 4.043 4.593 -0.550 RESID 11 (E): CA 55.341 55.341 56.113 -0.772 RESID 11 (E): CB 26.350 26.350 30.615 -4.265 RESID 11 (E): H 8.507 8.507 8.126 0.381 RESID 12 (G): N 107.496 107.496 107.371 0.125 RESID 12 (G): CA 42.239 42.239 45.802 -3.563 RESID 12 (G): H 8.063 8.063 8.069 -0.006 RESID 13 (M): N 118.513 118.513 118.511 0.002 RESID 13 (M): CB 30.961 30.961 36.462 -5.501 RESID 13 (M): H 7.462 7.462 7.527 -0.065 RESID 14 (T): N 119.367 119.367 116.115 3.252 RESID 14 (T): HA 4.524 4.524 4.423 0.101 RESID 14 (T): CB 67.348 67.348 69.594 -2.246 RESID 14 (T): H 9.031 9.031 8.596 0.435 RESID 15 (S): N 123.278 123.278 117.106 6.172 RESID 15 (S): HA 5.230 5.230 5.351 -0.121 RESID 15 (S): CA 56.244 56.244 57.930 -1.686 RESID 15 (S): CB 61.823 61.823 66.072 -4.249 RESID 15 (S): H 9.223 9.223 8.774 0.449 RESID 16 (L): N 123.351 123.351 127.514 -4.163 RESID 16 (L): HA 5.027 5.027 4.870 0.157 RESID 16 (L): CB 40.969 40.969 44.876 -3.907 RESID 16 (L): H 9.396 9.396 8.515 0.881 RESID 17 (K): N 124.202 124.202 127.127 -2.925 RESID 17 (K): HA 4.610 4.610 5.243 -0.633 RESID 17 (K): CB 32.081 32.081 33.453 -1.372 RESID 17 (K): H 9.263 9.263 8.362 0.901 RESID 18 (V): N 130.111 130.111 122.870 7.241 RESID 18 (V): HA 4.755 4.755 4.809 -0.054 RESID 18 (V): CB 30.590 30.590 34.634 -4.044 RESID 18 (V): H 9.247 9.247 8.015 1.232 RESID 19 (D): N 125.168 125.168 123.658 1.510 RESID 19 (D): HA 5.220 5.220 4.920 0.300 RESID 19 (D): CA 50.511 50.511 51.955 -1.444 RESID 19 (D): CB 42.315 42.315 44.295 -1.980 RESID 19 (D): H 9.269 9.269 9.096 0.173 RESID 20 (N): N 112.069 112.069 116.915 -4.846 RESID 20 (N): HA 4.533 4.533 4.565 -0.032 RESID 20 (N): CB 34.471 34.471 38.063 -3.592 RESID 20 (N): H 8.434 8.434 8.697 -0.263 RESID 21 (L): N 115.213 115.213 121.913 -6.700 RESID 21 (L): HA 4.361 4.361 4.729 -0.368 RESID 21 (L): CB 40.669 40.669 46.166 -5.497 RESID 21 (L): H 7.446 7.446 8.189 -0.743 RESID 22 (T): N 111.646 111.646 111.026 0.620 RESID 22 (T): HA 4.358 4.358 4.544 -0.186 RESID 22 (T): CA 57.847 57.847 59.809 -1.962 RESID 22 (T): CB 67.874 67.874 70.582 -2.708 RESID 22 (T): H 8.341 8.341 8.006 0.335 RESID 23 (Y): N 121.961 121.961 116.425 5.536 RESID 23 (Y): HA 4.332 4.332 4.567 -0.235 RESID 23 (Y): CA 56.013 56.013 58.914 -2.901 RESID 23 (Y): CB 34.030 34.030 37.777 -3.747 RESID 23 (Y): H 8.574 8.574 8.635 -0.061 RESID 24 (R): N 115.017 115.017 117.732 -2.715 RESID 24 (R): HA 4.243 4.243 4.517 -0.274 RESID 24 (R): CA 52.918 52.918 54.889 -1.972 RESID 24 (R): CB 27.167 27.167 31.729 -4.562 RESID 24 (R): H 7.306 7.306 7.515 -0.209 RESID 25 (T): N 119.202 119.202 115.965 3.237 RESID 25 (T): HA 4.028 4.028 4.659 -0.631 RESID 25 (T): CA 62.017 62.017 61.919 0.098 RESID 25 (T): CB 65.531 65.531 71.516 -5.985 RESID 25 (T): H 7.336 7.336 7.546 -0.210 RESID 26 (S): N 124.278 124.278 115.438 8.840 RESID 26 (S): HA 4.844 4.844 4.917 -0.073 RESID 26 (S): CA 52.638 52.638 55.458 -2.820 RESID 26 (S): CB 61.560 61.560 65.090 -3.530 RESID 26 (S): H 8.341 8.341 8.039 0.302 RESID 27 (P): HA 4.013 4.013 4.345 -0.332 RESID 27 (P): CA 62.775 62.775 65.171 -2.396 RESID 28 (D): N 115.653 115.653 117.452 -1.799 RESID 28 (D): HA 4.374 4.374 4.567 -0.193 RESID 28 (D): CA 54.447 54.447 57.413 -2.966 RESID 28 (D): CB 38.036 38.036 41.053 -3.017 RESID 28 (D): H 8.012 8.012 8.780 -0.768 RESID 29 (T): N 118.138 118.138 117.144 0.994 RESID 29 (T): HA 3.902 3.902 4.060 -0.158 RESID 29 (T): CA 62.742 62.742 66.202 -3.460 RESID 29 (T): CB 65.388 65.388 68.875 -3.487 RESID 29 (T): H 7.772 7.772 7.394 0.378 RESID 30 (L): N 118.852 118.852 121.372 -2.520 RESID 30 (L): HA 4.048 4.048 4.287 -0.239 RESID 30 (L): CA 54.961 54.961 57.773 -2.812 RESID 30 (L): CB 39.534 39.534 41.440 -1.906 RESID 30 (L): H 7.434 7.434 8.118 -0.684 RESID 31 (R): N 119.106 119.106 118.803 0.303 RESID 31 (R): HA 3.628 3.628 4.078 -0.450 RESID 31 (R): CA 57.985 57.985 58.893 -0.908 RESID 31 (R): H 8.563 8.563 7.966 0.597 RESID 32 (R): N 115.807 115.807 117.894 -2.087 RESID 32 (R): HA 4.056 4.056 4.273 -0.217 RESID 32 (R): CA 56.295 56.295 58.787 -2.492 RESID 32 (R): CB 27.358 27.358 30.306 -2.948 RESID 32 (R): H 7.780 7.780 7.547 0.233 RESID 33 (V): N 115.238 115.238 120.048 -4.810 RESID 33 (V): HA 3.909 3.909 3.772 0.137 RESID 33 (V): CA 62.241 62.241 66.679 -4.438 RESID 33 (V): CB 29.263 29.263 32.070 -2.807 RESID 33 (V): H 7.778 7.778 8.580 -0.802 RESID 34 (F): N 116.326 116.326 114.796 1.530 RESID 34 (F): HA 4.502 4.502 4.881 -0.379 RESID 34 (F): CB 36.139 36.139 40.257 -4.118 RESID 34 (F): H 8.256 8.256 8.210 0.046 RESID 35 (E): N 119.225 119.225 122.066 -2.841 RESID 35 (E): HA 5.062 5.062 4.123 0.939 RESID 35 (E): CA 54.671 54.671 59.986 -5.315 RESID 35 (E): CB 25.902 25.902 29.277 -3.375 RESID 35 (E): H 8.619 8.619 8.176 0.443 RESID 36 (K): N 118.414 118.414 117.418 0.996 RESID 36 (K): HA 3.886 3.886 4.162 -0.276 RESID 36 (K): CA 55.130 55.130 58.220 -3.090 RESID 36 (K): CB 28.962 28.962 31.802 -2.840 RESID 36 (K): H 6.870 6.870 7.999 -1.129 RESID 37 (Y): N 115.035 115.035 119.467 -4.432 RESID 37 (Y): HA 4.310 4.310 4.354 -0.044 RESID 37 (Y): CA 55.763 55.763 59.866 -4.103 RESID 37 (Y): CB 36.453 36.453 39.041 -2.588 RESID 37 (Y): H 7.619 7.619 7.789 -0.170 RESID 38 (G): N 104.721 104.721 105.629 -0.908 RESID 38 (G): CA 41.382 41.382 45.399 -4.017 RESID 38 (G): H 7.363 7.363 8.026 -0.663 RESID 39 (R): N 115.782 115.782 120.685 -4.903 RESID 39 (R): HA 4.378 4.378 4.688 -0.310 RESID 39 (R): CA 54.444 54.444 55.093 -0.649 RESID 39 (R): H 7.996 7.996 8.044 -0.048 RESID 40 (V): N 130.211 130.211 120.225 9.986 RESID 40 (V): HA 3.646 3.646 2.617 1.029 RESID 40 (V): CA 59.296 59.296 63.377 -4.081 RESID 40 (V): CB 30.160 30.160 30.851 -0.691 RESID 40 (V): H 8.862 8.862 8.762 0.100 RESID 41 (G): N 115.326 115.326 108.268 7.058 RESID 41 (G): CA 42.700 42.700 46.039 -3.340 RESID 41 (G): H 9.073 9.073 8.397 0.676 RESID 42 (D): N 115.706 115.706 119.775 -4.069 RESID 42 (D): HA 4.693 4.693 4.953 -0.260 RESID 42 (D): CB 41.207 41.207 43.860 -2.653 RESID 42 (D): H 7.353 7.353 7.898 -0.545 RESID 43 (V): N 122.699 122.699 121.274 1.425 RESID 43 (V): HA 4.691 4.691 4.285 0.406 RESID 43 (V): CB 31.847 31.847 33.444 -1.597 RESID 43 (V): H 7.451 7.451 8.524 -1.073 RESID 44 (Y): N 126.254 126.254 127.497 -1.243 RESID 44 (Y): HA 5.095 5.095 4.663 0.432 RESID 44 (Y): CA 52.512 52.512 56.602 -4.090 RESID 44 (Y): H 9.156 9.156 7.541 1.615 RESID 45 (I): N 129.723 129.723 120.919 8.804 RESID 45 (I): HA 4.280 4.280 4.325 -0.045 RESID 45 (I): CB 35.778 35.778 39.812 -4.034 RESID 45 (I): H 8.201 8.201 7.232 0.969 RESID 46 (P): HA 3.705 3.705 4.391 -0.686 RESID 46 (P): CA 59.668 59.668 63.325 -3.657 RESID 47 (R): N 119.862 119.862 118.635 1.227 RESID 47 (R): HA 4.642 4.642 4.054 0.588 RESID 47 (R): CB 29.579 29.579 30.291 -0.713 RESID 47 (R): H 8.340 8.340 7.301 1.039 RESID 48 (D): N 123.986 123.986 120.184 3.802 RESID 48 (D): HA 4.380 4.380 4.476 -0.096 RESID 48 (D): CA 52.101 52.101 56.093 -3.992 RESID 48 (D): CB 40.610 40.610 41.115 -0.505 RESID 48 (D): H 8.681 8.681 8.508 0.173 RESID 49 (R): N 126.275 126.275 123.886 2.389 RESID 49 (R): HA 3.812 3.812 3.861 -0.049 RESID 49 (R): CA 55.307 55.307 57.660 -2.353 RESID 49 (R): CB 27.169 27.169 29.694 -2.525 RESID 49 (R): H 8.738 8.738 8.516 0.222 RESID 50 (Y): N 117.791 117.791 111.972 5.819 RESID 50 (Y): HA 4.596 4.596 4.756 -0.160 RESID 50 (Y): CB 35.574 35.574 39.816 -4.242 RESID 50 (Y): H 8.523 8.523 7.660 0.863 RESID 51 (T): N 110.505 110.505 110.301 0.204 RESID 51 (T): HA 4.235 4.235 4.562 -0.327 RESID 51 (T): CA 59.228 59.228 62.064 -2.836 RESID 51 (T): CB 67.318 67.318 71.009 -3.691 RESID 51 (T): H 9.066 9.066 7.695 1.371 RESID 52 (K): N 113.729 113.729 120.600 -6.871 RESID 52 (K): HA 3.931 3.931 3.880 0.051 RESID 52 (K): CA 54.646 54.646 57.622 -2.976 RESID 52 (K): H 7.860 7.860 8.203 -0.343 RESID 53 (E): N 119.127 119.127 115.999 3.128 RESID 53 (E): HA 4.340 4.340 4.452 -0.112 RESID 53 (E): CA 53.567 53.567 55.817 -2.250 RESID 53 (E): H 7.721 7.721 8.026 -0.305 RESID 54 (S): N 116.299 116.299 115.026 1.273 RESID 54 (S): HA 4.333 4.333 4.714 -0.381 RESID 54 (S): CB 61.019 61.019 63.807 -2.788 RESID 54 (S): H 8.654 8.654 8.152 0.502 RESID 55 (R): N 121.221 121.221 120.675 0.546 RESID 55 (R): HA 4.133 4.133 3.974 0.159 RESID 55 (R): CA 55.375 55.375 57.036 -1.661 RESID 55 (R): CB 28.161 28.161 29.705 -1.544 RESID 55 (R): H 8.012 8.012 8.349 -0.337 RESID 56 (G): N 106.752 106.752 105.572 1.180 RESID 56 (G): CA 42.905 42.905 45.721 -2.816 RESID 56 (G): H 8.405 8.405 8.117 0.288 RESID 57 (F): N 112.983 112.983 115.773 -2.790 RESID 57 (F): HA 5.596 5.596 4.819 0.777 RESID 57 (F): CA 51.481 51.481 55.994 -4.513 RESID 57 (F): CB 39.229 39.229 40.474 -1.245 RESID 57 (F): H 6.914 6.914 7.133 -0.219 RESID 58 (A): N 118.236 118.236 119.726 -1.490 RESID 58 (A): HA 4.767 4.767 4.324 0.443 RESID 58 (A): CA 46.720 46.720 51.146 -4.426 RESID 58 (A): CB 23.251 23.251 21.940 1.311 RESID 58 (A): H 8.821 8.821 8.228 0.593 RESID 59 (F): N 115.842 115.842 119.457 -3.615 RESID 59 (F): HA 5.701 5.701 4.985 0.716 RESID 59 (F): CA 53.534 53.534 55.568 -2.034 RESID 59 (F): H 8.991 8.991 8.728 0.263 RESID 60 (V): N 122.916 122.916 124.451 -1.535 RESID 60 (V): HA 4.254 4.254 4.009 0.245 RESID 60 (V): CA 58.598 58.598 63.428 -4.830 RESID 60 (V): CB 30.714 30.714 32.255 -1.542 RESID 60 (V): H 8.625 8.625 7.760 0.865 RESID 61 (R): N 124.385 124.385 125.144 -0.759 RESID 61 (R): HA 5.411 5.411 4.956 0.455 RESID 61 (R): CA 50.673 50.673 54.760 -4.087 RESID 61 (R): CB 29.124 29.124 32.553 -3.429 RESID 61 (R): H 8.780 8.780 8.549 0.231 RESID 62 (F): N 122.679 122.679 124.648 -1.969 RESID 62 (F): HA 4.851 4.851 4.293 0.558 RESID 62 (F): CA 54.520 54.520 58.744 -4.224 RESID 62 (F): CB 39.441 39.441 40.186 -0.745 RESID 62 (F): H 9.251 9.251 8.338 0.913 RESID 63 (H): N 119.799 119.799 115.065 4.734 RESID 63 (H): HA 4.359 4.359 5.175 -0.816 RESID 63 (H): CA 56.936 56.936 55.683 1.253 RESID 63 (H): CB 27.011 27.011 31.637 -4.627 RESID 63 (H): H 8.022 8.022 9.016 -0.994 RESID 64 (D): N 119.751 119.751 118.677 1.074 RESID 64 (D): HA 5.055 5.055 5.052 0.003 RESID 64 (D): CA 50.044 50.044 52.627 -2.583 RESID 64 (D): CB 40.993 40.993 42.606 -1.613 RESID 64 (D): H 9.140 9.140 8.016 1.124 RESID 65 (K): N 127.656 127.656 126.868 0.788 RESID 65 (K): HA 3.840 3.840 3.980 -0.140 RESID 65 (K): CA 56.957 56.957 58.914 -1.957 RESID 65 (K): CB 30.072 30.072 32.283 -2.211 RESID 65 (K): H 8.779 8.779 8.898 -0.119 RESID 66 (R): N 118.552 118.552 118.336 0.216 RESID 66 (R): HA 4.068 4.068 4.106 -0.038 RESID 66 (R): CB 26.514 26.514 29.745 -3.231 RESID 66 (R): H 8.598 8.598 8.121 0.477 RESID 67 (D): N 119.596 119.596 120.432 -0.836 RESID 67 (D): HA 4.203 4.203 4.564 -0.361 RESID 67 (D): CA 53.955 53.955 56.874 -2.919 RESID 67 (D): H 7.079 7.079 7.807 -0.728 RESID 68 (A): N 119.561 119.561 123.298 -3.737 RESID 68 (A): HA 2.896 2.896 3.547 -0.651 RESID 68 (A): CA 51.522 51.522 54.918 -3.396 RESID 68 (A): CB 15.355 15.355 18.406 -3.051 RESID 68 (A): H 6.810 6.810 8.023 -1.213 RESID 69 (E): N 117.453 117.453 118.217 -0.764 RESID 69 (E): HA 3.648 3.648 4.024 -0.376 RESID 69 (E): CA 56.927 56.927 58.965 -2.038 RESID 69 (E): CB 26.724 26.724 29.621 -2.897 RESID 69 (E): H 8.008 8.008 8.185 -0.177 RESID 70 (D): N 120.370 120.370 119.896 0.474 RESID 70 (D): HA 4.268 4.268 4.513 -0.245 RESID 70 (D): CA 54.239 54.239 56.803 -2.564 RESID 70 (D): CB 37.290 37.290 40.473 -3.183 RESID 70 (D): H 8.008 8.008 7.639 0.369 RESID 71 (A): N 122.195 122.195 121.702 0.493 RESID 71 (A): HA 2.827 2.827 3.798 -0.971 RESID 71 (A): CA 51.472 51.472 54.777 -3.305 RESID 71 (A): CB 16.928 16.928 18.067 -1.139 RESID 71 (A): H 8.123 8.123 7.752 0.371 RESID 72 (M): N 118.587 118.587 113.531 5.056 RESID 72 (M): HA 3.644 3.644 4.363 -0.719 RESID 72 (M): CA 57.019 57.019 58.224 -1.206 RESID 72 (M): CB 30.002 30.002 32.815 -2.813 RESID 72 (M): H 8.303 8.303 7.605 0.698 RESID 73 (D): N 116.865 116.865 120.741 -3.876 RESID 73 (D): HA 4.319 4.319 4.510 -0.191 RESID 73 (D): CB 37.919 37.919 40.951 -3.032 RESID 73 (D): H 7.696 7.696 7.766 -0.070 RESID 74 (A): N 118.013 118.013 119.181 -1.168 RESID 74 (A): HA 4.112 4.112 4.676 -0.564 RESID 74 (A): CA 51.058 51.058 52.932 -1.874 RESID 74 (A): CB 17.366 17.366 20.573 -3.207 RESID 74 (A): H 7.298 7.298 7.600 -0.302 RESID 75 (M): N 112.292 112.292 115.038 -2.746 RESID 75 (M): HA 4.729 4.729 4.601 0.128 RESID 75 (M): CA 50.438 50.438 54.739 -4.301 RESID 75 (M): H 8.041 8.041 7.562 0.479 RESID 76 (D): N 119.960 119.960 122.131 -2.171 RESID 76 (D): HA 4.390 4.390 4.553 -0.163 RESID 76 (D): CA 54.835 54.835 54.465 0.370 RESID 76 (D): CB 38.427 38.427 39.153 -0.726 RESID 76 (D): H 7.800 7.800 7.821 -0.021 RESID 77 (G): N 117.720 117.720 108.751 8.969 RESID 77 (G): CA 42.772 42.772 44.656 -1.884 RESID 77 (G): H 8.604 8.604 8.160 0.444 RESID 78 (A): N 123.735 123.735 123.416 0.319 RESID 78 (A): HA 4.303 4.303 4.552 -0.249 RESID 78 (A): CA 49.091 49.091 51.517 -2.426 RESID 78 (A): CB 17.192 17.192 20.742 -3.550 RESID 78 (A): H 7.912 7.912 7.592 0.320 RESID 79 (V): N 118.725 118.725 117.340 1.385 RESID 79 (V): HA 4.627 4.627 4.703 -0.076 RESID 79 (V): CB 29.698 29.698 34.653 -4.955 RESID 79 (V): H 8.068 8.068 8.184 -0.116 RESID 80 (L): N 129.443 129.443 127.470 1.973 RESID 80 (L): HA 4.550 4.550 4.737 -0.187 RESID 80 (L): CB 42.418 42.418 45.119 -2.701 RESID 80 (L): H 8.889 8.889 8.130 0.759 RESID 81 (D): N 129.558 129.558 124.916 4.642 RESID 81 (D): HA 4.227 4.227 4.317 -0.090 RESID 81 (D): CA 52.030 52.030 56.077 -4.047 RESID 81 (D): CB 37.032 37.032 40.464 -3.432 RESID 81 (D): H 9.425 9.425 9.009 0.416 RESID 82 (G): N 100.653 100.653 103.249 -2.596 RESID 82 (G): CA 42.597 42.597 44.837 -2.240 RESID 82 (G): H 8.005 8.005 8.168 -0.163 RESID 83 (R): N 120.115 120.115 119.520 0.595 RESID 83 (R): HA 4.543 4.543 4.723 -0.180 RESID 83 (R): CA 51.375 51.375 54.504 -3.129 RESID 83 (R): CB 30.333 30.333 31.944 -1.611 RESID 83 (R): H 7.494 7.494 8.247 -0.753 RESID 84 (E): N 121.248 121.248 117.730 3.518 RESID 84 (E): HA 4.301 4.301 5.320 -1.019 RESID 84 (E): CA 53.137 53.137 55.185 -2.048 RESID 84 (E): CB 26.935 26.935 32.920 -5.986 RESID 84 (E): H 8.349 8.349 8.320 0.029 RESID 85 (L): N 128.085 128.085 118.633 9.452 RESID 85 (L): HA 4.557 4.557 4.726 -0.169 RESID 85 (L): CB 40.575 40.575 45.691 -5.116 RESID 85 (L): H 9.361 9.361 7.992 1.369 RESID 86 (R): N 121.116 121.116 118.749 2.367 RESID 86 (R): HA 5.165 5.165 5.031 0.134 RESID 86 (R): CA 51.312 51.312 53.501 -2.189 RESID 86 (R): CB 29.376 29.376 34.520 -5.144 RESID 86 (R): H 7.484 7.484 8.159 -0.675 RESID 87 (V): N 126.175 126.175 122.700 3.475 RESID 87 (V): HA 5.013 5.013 4.967 0.046 RESID 87 (V): CA 58.310 58.310 60.719 -2.409 RESID 87 (V): CB 31.333 31.333 34.839 -3.506 RESID 87 (V): H 9.376 9.376 8.228 1.148 RESID 88 (Q): N 122.141 122.141 123.313 -1.172 RESID 88 (Q): HA 4.979 4.979 4.612 0.367 RESID 88 (Q): CA 50.631 50.631 53.655 -3.024 RESID 88 (Q): CB 30.515 30.515 31.494 -0.979 RESID 88 (Q): H 8.496 8.496 8.877 -0.381 RESID 89 (M): N 121.805 121.805 118.831 2.974 RESID 89 (M): HA 4.597 4.597 4.720 -0.123 RESID 89 (M): CB 28.654 28.654 32.294 -3.640 RESID 89 (M): H 8.738 8.738 8.603 0.135 RESID 90 (A): N 127.625 127.625 123.940 3.685 RESID 90 (A): HA 4.595 4.595 4.719 -0.124 RESID 90 (A): CB 16.432 16.432 21.321 -4.889 RESID 90 (A): H 8.643 8.643 8.043 0.600 RESID 91 (R): HA 4.200 4.200 4.508 -0.308 RESID 91 (R): CA 54.040 54.040 55.243 -1.203 RESID 91 (R): CB 28.411 28.411 30.642 -2.231 RESID 91 (R): H 10.211 10.211 8.312 1.899 RESID 92 (Y): N 120.061 120.061 117.166 2.895 RESID 92 (Y): CB 36.766 36.766 37.383 -0.617 RESID 92 (Y): H 8.170 8.170 8.085 0.085 RESID 93 (G): N 109.723 109.723 107.435 2.288 RESID 93 (G): CA 41.898 41.898 45.136 -3.238 RESID 93 (G): H 8.318 8.318 8.723 -0.405 RESID 94 (R): N 120.983 120.983 120.013 0.970 RESID 94 (R): HA 4.207 4.207 4.617 -0.410 RESID 94 (R): CB 28.149 28.149 31.816 -3.667 RESID 94 (R): H 8.049 8.049 7.929 0.120 RESID 97 (D): N 119.731 119.731 118.127 1.604 RESID 97 (D): HA 4.504 4.504 4.637 -0.133 RESID 97 (D): CB 38.288 38.288 41.222 -2.934 RESID 97 (D): H 8.189 8.189 7.827 0.362 RESID 98 (S): N 115.957 115.957 118.798 -2.841 RESID 98 (S): HA 4.292 4.292 4.657 -0.365 RESID 98 (S): CA 55.578 55.578 58.543 -2.965 RESID 98 (S): H 8.071 8.071 8.579 -0.508 RESID 99 (H): CB 26.829 26.829 31.123 -4.294 RESID 100 (H): CB 26.620 26.620 33.063 -6.443 RESID 100 (H): H 8.293 8.293 8.543 -0.250 N HA C CA CB H RESID 3 (Y): 1.824 -0.189 ----- ----- -3.936 0.705 RESID 4 (G): 1.080 ----- ----- -2.664 ----- -0.002 RESID 5 (R): -1.137 0.204 ----- ----- ----- -0.441 RESID 8 (P): ----- -0.200 ----- -3.959 -2.648 ----- RESID 9 (D): -0.469 -0.157 ----- ----- -3.895 0.643 RESID 10 (V): 2.144 0.079 ----- -3.802 -1.699 0.077 RESID 11 (E): 4.602 -0.550 ----- -0.772 -4.265 0.381 RESID 12 (G): 0.125 ----- ----- -3.563 ----- -0.006 RESID 13 (M): 0.002 ----- ----- ----- -5.501 -0.065 RESID 14 (T): 3.252 0.101 ----- ----- -2.246 0.435 RESID 15 (S): 6.172 -0.121 ----- -1.686 -4.249 0.449 RESID 16 (L): -4.163 0.157 ----- ----- -3.907 0.881 RESID 17 (K): -2.925 -0.633 ----- ----- -1.372 0.901 RESID 18 (V): 7.241 -0.054 ----- ----- -4.044 1.232 RESID 19 (D): 1.510 0.300 ----- -1.444 -1.980 0.173 RESID 20 (N): -4.846 -0.032 ----- ----- -3.592 -0.263 RESID 21 (L): -6.700 -0.368 ----- ----- -5.497 -0.743 RESID 22 (T): 0.620 -0.186 ----- -1.962 -2.708 0.335 RESID 23 (Y): 5.536 -0.235 ----- -2.901 -3.747 -0.061 RESID 24 (R): -2.715 -0.274 ----- -1.972 -4.562 -0.209 RESID 25 (T): 3.237 -0.631 ----- 0.098 -5.985 -0.210 RESID 26 (S): 8.840 -0.073 ----- -2.820 -3.530 0.302 RESID 27 (P): ----- -0.332 ----- -2.396 ----- ----- RESID 28 (D): -1.799 -0.193 ----- -2.966 -3.017 -0.768 RESID 29 (T): 0.994 -0.158 ----- -3.460 -3.487 0.378 RESID 30 (L): -2.520 -0.239 ----- -2.812 -1.906 -0.684 RESID 31 (R): 0.303 -0.450 ----- -0.908 ----- 0.597 RESID 32 (R): -2.087 -0.217 ----- -2.492 -2.948 0.233 RESID 33 (V): -4.810 0.137 ----- -4.438 -2.807 -0.802 RESID 34 (F): 1.530 -0.379 ----- ----- -4.118 0.046 RESID 35 (E): -2.841 0.939 ----- -5.315 -3.375 0.443 RESID 36 (K): 0.996 -0.276 ----- -3.090 -2.840 -1.129 RESID 37 (Y): -4.432 -0.044 ----- -4.103 -2.588 -0.170 RESID 38 (G): -0.908 ----- ----- -4.017 ----- -0.663 RESID 39 (R): -4.903 -0.310 ----- -0.649 ----- -0.048 RESID 40 (V): 9.986 1.029 ----- -4.081 -0.691 0.100 RESID 41 (G): 7.058 ----- ----- -3.340 ----- 0.676 RESID 42 (D): -4.069 -0.260 ----- ----- -2.653 -0.545 RESID 43 (V): 1.425 0.406 ----- ----- -1.597 -1.073 RESID 44 (Y): -1.243 0.432 ----- -4.090 ----- 1.615 RESID 45 (I): 8.804 -0.045 ----- ----- -4.034 0.969 RESID 46 (P): ----- -0.686 ----- -3.657 ----- ----- RESID 47 (R): 1.227 0.588 ----- ----- -0.713 1.039 RESID 48 (D): 3.802 -0.096 ----- -3.992 -0.505 0.173 RESID 49 (R): 2.389 -0.049 ----- -2.353 -2.525 0.222 RESID 50 (Y): 5.819 -0.160 ----- ----- -4.242 0.863 RESID 51 (T): 0.204 -0.327 ----- -2.836 -3.691 1.371 RESID 52 (K): -6.871 0.051 ----- -2.976 ----- -0.343 RESID 53 (E): 3.128 -0.112 ----- -2.250 ----- -0.305 RESID 54 (S): 1.273 -0.381 ----- ----- -2.788 0.502 RESID 55 (R): 0.546 0.159 ----- -1.661 -1.544 -0.337 RESID 56 (G): 1.180 ----- ----- -2.816 ----- 0.288 RESID 57 (F): -2.790 0.777 ----- -4.513 -1.245 -0.219 RESID 58 (A): -1.490 0.443 ----- -4.426 1.311 0.593 RESID 59 (F): -3.615 0.716 ----- -2.034 ----- 0.263 RESID 60 (V): -1.535 0.245 ----- -4.830 -1.542 0.865 RESID 61 (R): -0.759 0.455 ----- -4.087 -3.429 0.231 RESID 62 (F): -1.969 0.558 ----- -4.224 -0.745 0.913 RESID 63 (H): 4.734 -0.816 ----- 1.253 -4.627 -0.994 RESID 64 (D): 1.074 0.003 ----- -2.583 -1.613 1.124 RESID 65 (K): 0.788 -0.140 ----- -1.957 -2.211 -0.119 RESID 66 (R): 0.216 -0.038 ----- ----- -3.231 0.477 RESID 67 (D): -0.836 -0.361 ----- -2.919 ----- -0.728 RESID 68 (A): -3.737 -0.651 ----- -3.396 -3.051 -1.213 RESID 69 (E): -0.764 -0.376 ----- -2.038 -2.897 -0.177 RESID 70 (D): 0.474 -0.245 ----- -2.564 -3.183 0.369 RESID 71 (A): 0.493 -0.971 ----- -3.305 -1.139 0.371 RESID 72 (M): 5.056 -0.719 ----- -1.206 -2.813 0.698 RESID 73 (D): -3.876 -0.191 ----- ----- -3.032 -0.070 RESID 74 (A): -1.168 -0.564 ----- -1.874 -3.207 -0.302 RESID 75 (M): -2.746 0.128 ----- -4.301 ----- 0.479 RESID 76 (D): -2.171 -0.163 ----- 0.370 -0.726 -0.021 RESID 77 (G): 8.969 ----- ----- -1.884 ----- 0.444 RESID 78 (A): 0.319 -0.249 ----- -2.426 -3.550 0.320 RESID 79 (V): 1.385 -0.076 ----- ----- -4.955 -0.116 RESID 80 (L): 1.973 -0.187 ----- ----- -2.701 0.759 RESID 81 (D): 4.642 -0.090 ----- -4.047 -3.432 0.416 RESID 82 (G): -2.596 ----- ----- -2.240 ----- -0.163 RESID 83 (R): 0.595 -0.180 ----- -3.129 -1.611 -0.753 RESID 84 (E): 3.518 -1.019 ----- -2.048 -5.986 0.029 RESID 85 (L): 9.452 -0.169 ----- ----- -5.116 1.369 RESID 86 (R): 2.367 0.134 ----- -2.189 -5.144 -0.675 RESID 87 (V): 3.475 0.046 ----- -2.409 -3.506 1.148 RESID 88 (Q): -1.172 0.367 ----- -3.024 -0.979 -0.381 RESID 89 (M): 2.974 -0.123 ----- ----- -3.640 0.135 RESID 90 (A): 3.685 -0.124 ----- ----- -4.889 0.600 RESID 91 (R): ----- -0.308 ----- -1.203 -2.231 1.899 RESID 92 (Y): 2.895 ----- ----- ----- -0.617 0.085 RESID 93 (G): 2.288 ----- ----- -3.238 ----- -0.405 RESID 94 (R): 0.970 -0.410 ----- ----- -3.667 0.120 RESID 97 (D): 1.604 -0.133 ----- ----- -2.934 0.362 RESID 98 (S): -2.841 -0.365 ----- -2.965 ----- -0.508 RESID 99 (H): ----- ----- ----- ----- -4.294 ----- RESID 100 (H): ----- ----- ----- ----- -6.443 -0.250 DATA CS_STAT_INFO N RMS: 3.704 ppm Count: 89 Average Difference: -0.757 +/- 3.646 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 99 Average Difference: 0.093 +/- 0.381 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: 3.002 ppm Count: 66 Average Difference: 2.729 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 3.368 ppm Count: 75 Average Difference: 3.033 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 91 Average Difference: -0.150 +/- 0.630 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 119.033 -2.609 RESID 2 (S): HA 4.388 4.388 4.285 0.103 RESID 2 (S): CA 55.432 55.432 57.900 -2.468 RESID 2 (S): CB 60.935 60.935 64.523 -3.588 RESID 2 (S): H 8.112 8.112 8.287 -0.175 RESID 3 (Y): N 121.580 121.580 119.287 2.293 RESID 3 (Y): HA 4.637 4.637 4.843 -0.206 RESID 3 (Y): CB 35.822 35.822 40.396 -4.574 RESID 3 (Y): H 8.182 8.182 7.365 0.817 RESID 4 (G): N 109.681 109.681 107.541 2.140 RESID 4 (G): CA 42.434 42.434 45.297 -2.863 RESID 4 (G): H 8.361 8.361 8.344 0.017 RESID 5 (R): N 120.061 120.061 120.806 -0.745 RESID 5 (R): HA 4.579 4.579 4.334 0.245 RESID 5 (R): H 7.950 7.950 8.324 -0.374 RESID 8 (P): HA 4.276 4.276 4.447 -0.171 RESID 8 (P): CA 60.335 60.335 63.068 -2.732 RESID 8 (P): CB 28.836 28.836 31.755 -2.919 RESID 9 (D): N 117.712 117.712 116.875 0.837 RESID 9 (D): HA 4.547 4.547 4.686 -0.139 RESID 9 (D): CB 36.986 36.986 39.854 -2.868 RESID 9 (D): H 8.479 8.479 8.203 0.276 RESID 10 (V): N 118.590 118.590 120.994 -2.404 RESID 10 (V): HA 4.024 4.024 3.765 0.259 RESID 10 (V): CA 60.015 60.015 64.984 -4.969 RESID 10 (V): CB 28.938 28.938 31.898 -2.960 RESID 10 (V): H 7.627 7.627 7.502 0.125 RESID 11 (E): N 122.294 122.294 117.778 4.516 RESID 11 (E): HA 4.043 4.043 4.524 -0.481 RESID 11 (E): CA 55.341 55.341 56.146 -0.805 RESID 11 (E): CB 26.350 26.350 29.709 -3.359 RESID 11 (E): H 8.507 8.507 8.253 0.254 RESID 12 (G): N 107.496 107.496 107.453 0.043 RESID 12 (G): CA 42.239 42.239 45.492 -3.253 RESID 12 (G): H 8.063 8.063 7.976 0.087 RESID 13 (M): N 118.513 118.513 118.102 0.411 RESID 13 (M): CB 30.961 30.961 36.467 -5.506 RESID 13 (M): H 7.462 7.462 7.521 -0.059 RESID 14 (T): N 119.367 119.367 116.022 3.345 RESID 14 (T): HA 4.524 4.524 4.353 0.171 RESID 14 (T): CB 67.348 67.348 69.350 -2.002 RESID 14 (T): H 9.031 9.031 8.582 0.449 RESID 15 (S): N 123.278 123.278 117.523 5.755 RESID 15 (S): HA 5.230 5.230 5.385 -0.155 RESID 15 (S): CA 56.244 56.244 57.359 -1.115 RESID 15 (S): CB 61.823 61.823 65.303 -3.480 RESID 15 (S): H 9.223 9.223 8.620 0.603 RESID 16 (L): N 123.351 123.351 129.081 -5.730 RESID 16 (L): HA 5.027 5.027 4.939 0.088 RESID 16 (L): CB 40.969 40.969 45.498 -4.529 RESID 16 (L): H 9.396 9.396 8.495 0.901 RESID 17 (K): N 124.202 124.202 125.912 -1.710 RESID 17 (K): HA 4.610 4.610 5.453 -0.843 RESID 17 (K): CB 32.081 32.081 33.423 -1.343 RESID 17 (K): H 9.263 9.263 8.314 0.949 RESID 18 (V): N 130.111 130.111 120.109 10.002 RESID 18 (V): HA 4.755 4.755 4.767 -0.012 RESID 18 (V): CB 30.590 30.590 35.195 -4.605 RESID 18 (V): H 9.247 9.247 7.919 1.328 RESID 19 (D): N 125.168 125.168 123.859 1.309 RESID 19 (D): HA 5.220 5.220 5.099 0.121 RESID 19 (D): CA 50.511 50.511 52.242 -1.731 RESID 19 (D): CB 42.315 42.315 43.944 -1.629 RESID 19 (D): H 9.269 9.269 9.020 0.249 RESID 20 (N): N 112.069 112.069 114.289 -2.220 RESID 20 (N): HA 4.533 4.533 4.385 0.148 RESID 20 (N): CB 34.471 34.471 38.185 -3.714 RESID 20 (N): H 8.434 8.434 8.840 -0.406 RESID 21 (L): N 115.213 115.213 114.733 0.480 RESID 21 (L): HA 4.361 4.361 4.431 -0.070 RESID 21 (L): CB 40.669 40.669 41.952 -1.283 RESID 21 (L): H 7.446 7.446 7.830 -0.384 RESID 22 (T): N 111.646 111.646 109.268 2.378 RESID 22 (T): HA 4.358 4.358 4.356 0.002 RESID 22 (T): CA 57.847 57.847 61.165 -3.318 RESID 22 (T): CB 67.874 67.874 70.080 -2.206 RESID 22 (T): H 8.341 8.341 7.732 0.609 RESID 23 (Y): N 121.961 121.961 115.546 6.415 RESID 23 (Y): HA 4.332 4.332 4.867 -0.535 RESID 23 (Y): CA 56.013 56.013 58.369 -2.356 RESID 23 (Y): CB 34.030 34.030 37.479 -3.449 RESID 23 (Y): H 8.574 8.574 8.578 -0.004 RESID 24 (R): N 115.017 115.017 116.402 -1.385 RESID 24 (R): HA 4.243 4.243 4.496 -0.253 RESID 24 (R): CA 52.918 52.918 54.827 -1.909 RESID 24 (R): CB 27.167 27.167 31.642 -4.475 RESID 24 (R): H 7.306 7.306 7.385 -0.079 RESID 25 (T): N 119.202 119.202 117.389 1.813 RESID 25 (T): HA 4.028 4.028 4.155 -0.127 RESID 25 (T): CA 62.017 62.017 64.427 -2.409 RESID 25 (T): CB 65.531 65.531 69.365 -3.834 RESID 25 (T): H 7.336 7.336 7.590 -0.254 RESID 26 (S): N 124.278 124.278 115.404 8.874 RESID 26 (S): HA 4.844 4.844 4.911 -0.067 RESID 26 (S): CA 52.638 52.638 55.407 -2.769 RESID 26 (S): CB 61.560 61.560 65.316 -3.756 RESID 26 (S): H 8.341 8.341 7.990 0.351 RESID 27 (P): HA 4.013 4.013 4.381 -0.368 RESID 27 (P): CA 62.775 62.775 65.091 -2.316 RESID 28 (D): N 115.653 115.653 117.387 -1.734 RESID 28 (D): HA 4.374 4.374 4.622 -0.248 RESID 28 (D): CA 54.447 54.447 57.108 -2.661 RESID 28 (D): CB 38.036 38.036 41.046 -3.010 RESID 28 (D): H 8.012 8.012 8.795 -0.783 RESID 29 (T): N 118.138 118.138 117.376 0.762 RESID 29 (T): HA 3.902 3.902 4.085 -0.183 RESID 29 (T): CA 62.742 62.742 66.277 -3.535 RESID 29 (T): CB 65.388 65.388 68.930 -3.542 RESID 29 (T): H 7.772 7.772 7.494 0.278 RESID 30 (L): N 118.852 118.852 121.329 -2.477 RESID 30 (L): HA 4.048 4.048 4.285 -0.237 RESID 30 (L): CA 54.961 54.961 57.825 -2.864 RESID 30 (L): CB 39.534 39.534 41.543 -2.009 RESID 30 (L): H 7.434 7.434 8.044 -0.610 RESID 31 (R): N 119.106 119.106 119.231 -0.125 RESID 31 (R): HA 3.628 3.628 4.102 -0.474 RESID 31 (R): CA 57.985 57.985 58.938 -0.953 RESID 31 (R): H 8.563 8.563 7.796 0.767 RESID 32 (R): N 115.807 115.807 118.955 -3.148 RESID 32 (R): HA 4.056 4.056 4.281 -0.225 RESID 32 (R): CA 56.295 56.295 58.917 -2.622 RESID 32 (R): CB 27.358 27.358 30.428 -3.070 RESID 32 (R): H 7.780 7.780 7.641 0.139 RESID 33 (V): N 115.238 115.238 119.641 -4.403 RESID 33 (V): HA 3.909 3.909 3.748 0.161 RESID 33 (V): CA 62.241 62.241 66.101 -3.860 RESID 33 (V): CB 29.263 29.263 32.107 -2.844 RESID 33 (V): H 7.778 7.778 8.502 -0.724 RESID 34 (F): N 116.326 116.326 115.060 1.266 RESID 34 (F): HA 4.502 4.502 4.973 -0.471 RESID 34 (F): CB 36.139 36.139 40.574 -4.435 RESID 34 (F): H 8.256 8.256 8.150 0.106 RESID 35 (E): N 119.225 119.225 121.910 -2.685 RESID 35 (E): HA 5.062 5.062 4.174 0.888 RESID 35 (E): CA 54.671 54.671 59.701 -5.030 RESID 35 (E): CB 25.902 25.902 29.381 -3.479 RESID 35 (E): H 8.619 8.619 8.158 0.461 RESID 36 (K): N 118.414 118.414 118.184 0.230 RESID 36 (K): HA 3.886 3.886 4.151 -0.265 RESID 36 (K): CA 55.130 55.130 58.279 -3.149 RESID 36 (K): CB 28.962 28.962 31.906 -2.944 RESID 36 (K): H 6.870 6.870 7.880 -1.010 RESID 37 (Y): N 115.035 115.035 119.197 -4.162 RESID 37 (Y): HA 4.310 4.310 4.375 -0.065 RESID 37 (Y): CA 55.763 55.763 60.023 -4.260 RESID 37 (Y): CB 36.453 36.453 39.139 -2.686 RESID 37 (Y): H 7.619 7.619 7.749 -0.130 RESID 38 (G): N 104.721 104.721 106.397 -1.676 RESID 38 (G): CA 41.382 41.382 45.201 -3.819 RESID 38 (G): H 7.363 7.363 7.804 -0.441 RESID 39 (R): N 115.782 115.782 119.983 -4.201 RESID 39 (R): HA 4.378 4.378 4.515 -0.137 RESID 39 (R): CA 54.444 54.444 54.774 -0.330 RESID 39 (R): H 7.996 7.996 8.428 -0.432 RESID 40 (V): N 130.211 130.211 126.031 4.180 RESID 40 (V): HA 3.646 3.646 3.478 0.168 RESID 40 (V): CA 59.296 59.296 61.257 -1.961 RESID 40 (V): CB 30.160 30.160 30.579 -0.419 RESID 40 (V): H 8.862 8.862 8.355 0.507 RESID 41 (G): N 115.326 115.326 112.383 2.943 RESID 41 (G): CA 42.700 42.700 46.145 -3.445 RESID 41 (G): H 9.073 9.073 8.045 1.028 RESID 42 (D): N 115.706 115.706 118.306 -2.600 RESID 42 (D): HA 4.693 4.693 4.808 -0.115 RESID 42 (D): CB 41.207 41.207 43.823 -2.616 RESID 42 (D): H 7.353 7.353 7.560 -0.207 RESID 43 (V): N 122.699 122.699 122.255 0.444 RESID 43 (V): HA 4.691 4.691 4.532 0.159 RESID 43 (V): CB 31.847 31.847 33.884 -2.037 RESID 43 (V): H 7.451 7.451 8.550 -1.099 RESID 44 (Y): N 126.254 126.254 127.359 -1.105 RESID 44 (Y): HA 5.095 5.095 4.700 0.395 RESID 44 (Y): CA 52.512 52.512 56.762 -4.250 RESID 44 (Y): H 9.156 9.156 8.270 0.886 RESID 45 (I): N 129.723 129.723 120.899 8.824 RESID 45 (I): HA 4.280 4.280 4.280 -0.000 RESID 45 (I): CB 35.778 35.778 39.658 -3.880 RESID 45 (I): H 8.201 8.201 7.328 0.873 RESID 46 (P): HA 3.705 3.705 4.475 -0.770 RESID 46 (P): CA 59.668 59.668 63.405 -3.737 RESID 47 (R): N 119.862 119.862 116.623 3.239 RESID 47 (R): HA 4.642 4.642 3.912 0.730 RESID 47 (R): CB 29.579 29.579 29.935 -0.356 RESID 47 (R): H 8.340 8.340 7.592 0.748 RESID 48 (D): N 123.986 123.986 114.491 9.495 RESID 48 (D): HA 4.380 4.380 4.690 -0.310 RESID 48 (D): CA 52.101 52.101 53.770 -1.669 RESID 48 (D): CB 40.610 40.610 43.142 -2.532 RESID 48 (D): H 8.681 8.681 8.021 0.660 RESID 49 (R): N 126.275 126.275 118.594 7.681 RESID 49 (R): HA 3.812 3.812 4.271 -0.459 RESID 49 (R): CA 55.307 55.307 55.561 -0.254 RESID 49 (R): CB 27.169 27.169 31.402 -4.233 RESID 49 (R): H 8.738 8.738 8.311 0.427 RESID 50 (Y): N 117.791 117.791 116.250 1.541 RESID 50 (Y): HA 4.596 4.596 4.701 -0.105 RESID 50 (Y): CB 35.574 35.574 40.914 -5.340 RESID 50 (Y): H 8.523 8.523 8.822 -0.299 RESID 51 (T): N 110.505 110.505 110.158 0.347 RESID 51 (T): HA 4.235 4.235 4.606 -0.371 RESID 51 (T): CA 59.228 59.228 61.824 -2.596 RESID 51 (T): CB 67.318 67.318 70.533 -3.215 RESID 51 (T): H 9.066 9.066 8.119 0.947 RESID 52 (K): N 113.729 113.729 120.212 -6.483 RESID 52 (K): HA 3.931 3.931 3.895 0.036 RESID 52 (K): CA 54.646 54.646 57.709 -3.063 RESID 52 (K): H 7.860 7.860 8.445 -0.585 RESID 53 (E): N 119.127 119.127 115.291 3.836 RESID 53 (E): HA 4.340 4.340 4.407 -0.067 RESID 53 (E): CA 53.567 53.567 55.581 -2.014 RESID 53 (E): H 7.721 7.721 8.363 -0.642 RESID 54 (S): N 116.299 116.299 118.412 -2.113 RESID 54 (S): HA 4.333 4.333 4.521 -0.188 RESID 54 (S): CB 61.019 61.019 62.278 -1.259 RESID 54 (S): H 8.654 8.654 8.500 0.154 RESID 55 (R): N 121.221 121.221 119.635 1.586 RESID 55 (R): HA 4.133 4.133 4.066 0.067 RESID 55 (R): CA 55.375 55.375 56.904 -1.530 RESID 55 (R): CB 28.161 28.161 29.240 -1.079 RESID 55 (R): H 8.012 8.012 7.626 0.386 RESID 56 (G): N 106.752 106.752 107.514 -0.762 RESID 56 (G): CA 42.905 42.905 45.777 -2.872 RESID 56 (G): H 8.405 8.405 7.844 0.561 RESID 57 (F): N 112.983 112.983 113.929 -0.946 RESID 57 (F): HA 5.596 5.596 4.853 0.743 RESID 57 (F): CA 51.481 51.481 55.456 -3.975 RESID 57 (F): CB 39.229 39.229 39.847 -0.618 RESID 57 (F): H 6.914 6.914 7.113 -0.199 RESID 58 (A): N 118.236 118.236 120.494 -2.258 RESID 58 (A): HA 4.767 4.767 4.206 0.561 RESID 58 (A): CA 46.720 46.720 51.393 -4.673 RESID 58 (A): CB 23.251 23.251 21.685 1.566 RESID 58 (A): H 8.821 8.821 8.200 0.621 RESID 59 (F): N 115.842 115.842 120.736 -4.894 RESID 59 (F): HA 5.701 5.701 5.351 0.350 RESID 59 (F): CA 53.534 53.534 56.072 -2.538 RESID 59 (F): H 8.991 8.991 8.737 0.254 RESID 60 (V): N 122.916 122.916 122.181 0.735 RESID 60 (V): HA 4.254 4.254 4.823 -0.569 RESID 60 (V): CA 58.598 58.598 59.868 -1.270 RESID 60 (V): CB 30.714 30.714 34.679 -3.965 RESID 60 (V): H 8.625 8.625 8.004 0.621 RESID 61 (R): N 124.385 124.385 120.899 3.486 RESID 61 (R): HA 5.411 5.411 5.594 -0.183 RESID 61 (R): CA 50.673 50.673 54.576 -3.903 RESID 61 (R): CB 29.124 29.124 34.607 -5.483 RESID 61 (R): H 8.780 8.780 8.384 0.396 RESID 62 (F): N 122.679 122.679 120.475 2.204 RESID 62 (F): HA 4.851 4.851 5.605 -0.754 RESID 62 (F): CA 54.520 54.520 55.548 -1.028 RESID 62 (F): CB 39.441 39.441 43.186 -3.745 RESID 62 (F): H 9.251 9.251 8.443 0.808 RESID 63 (H): N 119.799 119.799 113.012 6.787 RESID 63 (H): HA 4.359 4.359 5.070 -0.711 RESID 63 (H): CA 56.936 56.936 54.562 2.374 RESID 63 (H): CB 27.011 27.011 31.485 -4.474 RESID 63 (H): H 8.022 8.022 8.879 -0.857 RESID 64 (D): N 119.751 119.751 118.796 0.955 RESID 64 (D): HA 5.055 5.055 4.892 0.163 RESID 64 (D): CA 50.044 50.044 52.758 -2.714 RESID 64 (D): CB 40.993 40.993 43.020 -2.027 RESID 64 (D): H 9.140 9.140 7.760 1.380 RESID 65 (K): N 127.656 127.656 125.401 2.255 RESID 65 (K): HA 3.840 3.840 3.910 -0.070 RESID 65 (K): CA 56.957 56.957 59.709 -2.752 RESID 65 (K): CB 30.072 30.072 32.738 -2.666 RESID 65 (K): H 8.779 8.779 8.894 -0.115 RESID 66 (R): N 118.552 118.552 117.909 0.643 RESID 66 (R): HA 4.068 4.068 4.114 -0.046 RESID 66 (R): CB 26.514 26.514 29.950 -3.436 RESID 66 (R): H 8.598 8.598 8.645 -0.047 RESID 67 (D): N 119.596 119.596 120.608 -1.012 RESID 67 (D): HA 4.203 4.203 4.669 -0.466 RESID 67 (D): CA 53.955 53.955 56.608 -2.653 RESID 67 (D): H 7.079 7.079 7.725 -0.646 RESID 68 (A): N 119.561 119.561 123.373 -3.812 RESID 68 (A): HA 2.896 2.896 3.740 -0.844 RESID 68 (A): CA 51.522 51.522 54.901 -3.379 RESID 68 (A): CB 15.355 15.355 18.485 -3.130 RESID 68 (A): H 6.810 6.810 8.057 -1.247 RESID 69 (E): N 117.453 117.453 118.576 -1.123 RESID 69 (E): HA 3.648 3.648 4.012 -0.364 RESID 69 (E): CA 56.927 56.927 59.136 -2.209 RESID 69 (E): CB 26.724 26.724 29.628 -2.904 RESID 69 (E): H 8.008 8.008 8.313 -0.305 RESID 70 (D): N 120.370 120.370 119.932 0.438 RESID 70 (D): HA 4.268 4.268 4.497 -0.229 RESID 70 (D): CA 54.239 54.239 56.909 -2.670 RESID 70 (D): CB 37.290 37.290 40.400 -3.110 RESID 70 (D): H 8.008 8.008 7.688 0.320 RESID 71 (A): N 122.195 122.195 121.407 0.788 RESID 71 (A): HA 2.827 2.827 3.707 -0.880 RESID 71 (A): CA 51.472 51.472 54.876 -3.404 RESID 71 (A): CB 16.928 16.928 18.189 -1.261 RESID 71 (A): H 8.123 8.123 7.579 0.544 RESID 72 (M): N 118.587 118.587 113.636 4.951 RESID 72 (M): HA 3.644 3.644 4.339 -0.695 RESID 72 (M): CA 57.019 57.019 58.158 -1.139 RESID 72 (M): CB 30.002 30.002 32.766 -2.764 RESID 72 (M): H 8.303 8.303 7.579 0.724 RESID 73 (D): N 116.865 116.865 121.126 -4.261 RESID 73 (D): HA 4.319 4.319 4.471 -0.152 RESID 73 (D): CB 37.919 37.919 40.957 -3.038 RESID 73 (D): H 7.696 7.696 7.891 -0.195 RESID 74 (A): N 118.013 118.013 118.953 -0.940 RESID 74 (A): HA 4.112 4.112 4.654 -0.542 RESID 74 (A): CA 51.058 51.058 52.916 -1.858 RESID 74 (A): CB 17.366 17.366 20.582 -3.216 RESID 74 (A): H 7.298 7.298 7.569 -0.271 RESID 75 (M): N 112.292 112.292 114.827 -2.535 RESID 75 (M): HA 4.729 4.729 4.597 0.132 RESID 75 (M): CA 50.438 50.438 54.947 -4.509 RESID 75 (M): H 8.041 8.041 7.525 0.516 RESID 76 (D): N 119.960 119.960 121.932 -1.972 RESID 76 (D): HA 4.390 4.390 4.551 -0.161 RESID 76 (D): CA 54.835 54.835 54.428 0.407 RESID 76 (D): CB 38.427 38.427 39.158 -0.731 RESID 76 (D): H 7.800 7.800 7.846 -0.046 RESID 77 (G): N 117.720 117.720 108.648 9.072 RESID 77 (G): CA 42.772 42.772 44.716 -1.944 RESID 77 (G): H 8.604 8.604 8.073 0.531 RESID 78 (A): N 123.735 123.735 123.496 0.239 RESID 78 (A): HA 4.303 4.303 4.470 -0.167 RESID 78 (A): CA 49.091 49.091 52.271 -3.180 RESID 78 (A): CB 17.192 17.192 20.477 -3.285 RESID 78 (A): H 7.912 7.912 7.544 0.368 RESID 79 (V): N 118.725 118.725 116.842 1.883 RESID 79 (V): HA 4.627 4.627 4.359 0.268 RESID 79 (V): CB 29.698 29.698 34.349 -4.651 RESID 79 (V): H 8.068 8.068 8.206 -0.138 RESID 80 (L): N 129.443 129.443 127.563 1.880 RESID 80 (L): HA 4.550 4.550 4.258 0.292 RESID 80 (L): CB 42.418 42.418 41.822 0.596 RESID 80 (L): H 8.889 8.889 8.529 0.360 RESID 81 (D): N 129.558 129.558 115.385 14.173 RESID 81 (D): HA 4.227 4.227 4.653 -0.426 RESID 81 (D): CA 52.030 52.030 54.239 -2.209 RESID 81 (D): CB 37.032 37.032 42.059 -5.027 RESID 81 (D): H 9.425 9.425 7.911 1.514 RESID 82 (G): N 100.653 100.653 107.475 -6.822 RESID 82 (G): CA 42.597 42.597 44.850 -2.253 RESID 82 (G): H 8.005 8.005 8.228 -0.223 RESID 83 (R): N 120.115 120.115 118.718 1.397 RESID 83 (R): HA 4.543 4.543 4.844 -0.301 RESID 83 (R): CA 51.375 51.375 54.797 -3.421 RESID 83 (R): CB 30.333 30.333 32.008 -1.675 RESID 83 (R): H 7.494 7.494 7.827 -0.333 RESID 84 (E): N 121.248 121.248 118.926 2.322 RESID 84 (E): HA 4.301 4.301 5.375 -1.074 RESID 84 (E): CA 53.137 53.137 55.026 -1.889 RESID 84 (E): CB 26.935 26.935 33.322 -6.387 RESID 84 (E): H 8.349 8.349 8.363 -0.014 RESID 85 (L): N 128.085 128.085 118.548 9.537 RESID 85 (L): HA 4.557 4.557 4.781 -0.224 RESID 85 (L): CB 40.575 40.575 45.196 -4.620 RESID 85 (L): H 9.361 9.361 7.981 1.380 RESID 86 (R): N 121.116 121.116 119.685 1.431 RESID 86 (R): HA 5.165 5.165 4.968 0.197 RESID 86 (R): CA 51.312 51.312 53.789 -2.477 RESID 86 (R): CB 29.376 29.376 34.407 -5.032 RESID 86 (R): H 7.484 7.484 8.839 -1.355 RESID 87 (V): N 126.175 126.175 123.452 2.723 RESID 87 (V): HA 5.013 5.013 4.817 0.196 RESID 87 (V): CA 58.310 58.310 61.787 -3.477 RESID 87 (V): CB 31.333 31.333 34.826 -3.493 RESID 87 (V): H 9.376 9.376 8.180 1.196 RESID 88 (Q): N 122.141 122.141 123.176 -1.035 RESID 88 (Q): HA 4.979 4.979 4.638 0.341 RESID 88 (Q): CA 50.631 50.631 52.932 -2.301 RESID 88 (Q): CB 30.515 30.515 31.933 -1.418 RESID 88 (Q): H 8.496 8.496 8.537 -0.041 RESID 89 (M): N 121.805 121.805 119.155 2.650 RESID 89 (M): HA 4.597 4.597 4.667 -0.070 RESID 89 (M): CB 28.654 28.654 31.906 -3.252 RESID 89 (M): H 8.738 8.738 8.552 0.186 RESID 90 (A): N 127.625 127.625 127.209 0.416 RESID 90 (A): HA 4.595 4.595 4.313 0.282 RESID 90 (A): CB 16.432 16.432 19.875 -3.443 RESID 90 (A): H 8.643 8.643 8.035 0.608 RESID 91 (R): HA 4.200 4.200 4.357 -0.157 RESID 91 (R): CA 54.040 54.040 55.781 -1.741 RESID 91 (R): CB 28.411 28.411 30.185 -1.774 RESID 91 (R): H 10.211 10.211 8.453 1.758 RESID 92 (Y): N 120.061 120.061 119.136 0.925 RESID 92 (Y): CB 36.766 36.766 40.691 -3.925 RESID 92 (Y): H 8.170 8.170 7.497 0.673 RESID 93 (G): N 109.723 109.723 107.917 1.806 RESID 93 (G): CA 41.898 41.898 45.019 -3.121 RESID 93 (G): H 8.318 8.318 8.533 -0.215 RESID 94 (R): N 120.983 120.983 118.986 1.997 RESID 94 (R): HA 4.207 4.207 4.370 -0.163 RESID 94 (R): CB 28.149 28.149 29.820 -1.671 RESID 94 (R): H 8.049 8.049 7.703 0.346 RESID 97 (D): N 119.731 119.731 116.660 3.071 RESID 97 (D): HA 4.504 4.504 4.772 -0.268 RESID 97 (D): CB 38.288 38.288 42.923 -4.635 RESID 97 (D): H 8.189 8.189 7.730 0.459 RESID 98 (S): N 115.957 115.957 114.578 1.379 RESID 98 (S): HA 4.292 4.292 4.344 -0.052 RESID 98 (S): CA 55.578 55.578 60.185 -4.607 RESID 98 (S): H 8.071 8.071 8.469 -0.398 RESID 99 (H): CB 26.829 26.829 30.895 -4.066 RESID 100 (H): CB 26.620 26.620 31.017 -4.397 RESID 100 (H): H 8.293 8.293 8.798 -0.505 N HA C CA CB H RESID 3 (Y): 2.293 -0.206 ----- ----- -4.574 0.817 RESID 4 (G): 2.140 ----- ----- -2.863 ----- 0.017 RESID 5 (R): -0.745 0.245 ----- ----- ----- -0.374 RESID 8 (P): ----- -0.171 ----- -2.732 -2.919 ----- RESID 9 (D): 0.837 -0.139 ----- ----- -2.868 0.276 RESID 10 (V): -2.404 0.259 ----- -4.969 -2.960 0.125 RESID 11 (E): 4.516 -0.481 ----- -0.805 -3.359 0.254 RESID 12 (G): 0.043 ----- ----- -3.253 ----- 0.087 RESID 13 (M): 0.411 ----- ----- ----- -5.506 -0.059 RESID 14 (T): 3.345 0.171 ----- ----- -2.002 0.449 RESID 15 (S): 5.755 -0.155 ----- -1.115 -3.480 0.603 RESID 16 (L): -5.730 0.088 ----- ----- -4.529 0.901 RESID 17 (K): -1.710 -0.843 ----- ----- -1.343 0.949 RESID 18 (V): 10.002 -0.012 ----- ----- -4.605 1.328 RESID 19 (D): 1.309 0.121 ----- -1.731 -1.629 0.249 RESID 20 (N): -2.220 0.148 ----- ----- -3.714 -0.406 RESID 21 (L): 0.480 -0.070 ----- ----- -1.283 -0.384 RESID 22 (T): 2.378 0.002 ----- -3.318 -2.206 0.609 RESID 23 (Y): 6.415 -0.535 ----- -2.356 -3.449 -0.004 RESID 24 (R): -1.385 -0.253 ----- -1.909 -4.475 -0.079 RESID 25 (T): 1.813 -0.127 ----- -2.409 -3.834 -0.254 RESID 26 (S): 8.874 -0.067 ----- -2.769 -3.756 0.351 RESID 27 (P): ----- -0.368 ----- -2.316 ----- ----- RESID 28 (D): -1.734 -0.248 ----- -2.661 -3.010 -0.783 RESID 29 (T): 0.762 -0.183 ----- -3.535 -3.542 0.278 RESID 30 (L): -2.477 -0.237 ----- -2.864 -2.009 -0.610 RESID 31 (R): -0.125 -0.474 ----- -0.953 ----- 0.767 RESID 32 (R): -3.148 -0.225 ----- -2.622 -3.070 0.139 RESID 33 (V): -4.403 0.161 ----- -3.860 -2.844 -0.724 RESID 34 (F): 1.266 -0.471 ----- ----- -4.435 0.106 RESID 35 (E): -2.685 0.888 ----- -5.030 -3.479 0.461 RESID 36 (K): 0.230 -0.265 ----- -3.149 -2.944 -1.010 RESID 37 (Y): -4.162 -0.065 ----- -4.260 -2.686 -0.130 RESID 38 (G): -1.676 ----- ----- -3.819 ----- -0.441 RESID 39 (R): -4.201 -0.137 ----- -0.330 ----- -0.432 RESID 40 (V): 4.180 0.168 ----- -1.961 -0.419 0.507 RESID 41 (G): 2.943 ----- ----- -3.445 ----- 1.028 RESID 42 (D): -2.600 -0.115 ----- ----- -2.616 -0.207 RESID 43 (V): 0.444 0.159 ----- ----- -2.037 -1.099 RESID 44 (Y): -1.105 0.395 ----- -4.250 ----- 0.886 RESID 45 (I): 8.824 -0.000 ----- ----- -3.880 0.873 RESID 46 (P): ----- -0.770 ----- -3.737 ----- ----- RESID 47 (R): 3.239 0.730 ----- ----- -0.356 0.748 RESID 48 (D): 9.495 -0.310 ----- -1.669 -2.532 0.660 RESID 49 (R): 7.681 -0.459 ----- -0.254 -4.233 0.427 RESID 50 (Y): 1.541 -0.105 ----- ----- -5.340 -0.299 RESID 51 (T): 0.347 -0.371 ----- -2.596 -3.215 0.947 RESID 52 (K): -6.483 0.036 ----- -3.063 ----- -0.585 RESID 53 (E): 3.836 -0.067 ----- -2.014 ----- -0.642 RESID 54 (S): -2.113 -0.188 ----- ----- -1.259 0.154 RESID 55 (R): 1.586 0.067 ----- -1.530 -1.079 0.386 RESID 56 (G): -0.762 ----- ----- -2.872 ----- 0.561 RESID 57 (F): -0.946 0.743 ----- -3.975 -0.618 -0.199 RESID 58 (A): -2.258 0.561 ----- -4.673 1.566 0.621 RESID 59 (F): -4.894 0.350 ----- -2.538 ----- 0.254 RESID 60 (V): 0.735 -0.569 ----- -1.270 -3.965 0.621 RESID 61 (R): 3.486 -0.183 ----- -3.903 -5.483 0.396 RESID 62 (F): 2.204 -0.754 ----- -1.028 -3.745 0.808 RESID 63 (H): 6.787 -0.711 ----- 2.374 -4.474 -0.857 RESID 64 (D): 0.955 0.163 ----- -2.714 -2.027 1.380 RESID 65 (K): 2.255 -0.070 ----- -2.752 -2.666 -0.115 RESID 66 (R): 0.643 -0.046 ----- ----- -3.436 -0.047 RESID 67 (D): -1.012 -0.466 ----- -2.653 ----- -0.646 RESID 68 (A): -3.812 -0.844 ----- -3.379 -3.130 -1.247 RESID 69 (E): -1.123 -0.364 ----- -2.209 -2.904 -0.305 RESID 70 (D): 0.438 -0.229 ----- -2.670 -3.110 0.320 RESID 71 (A): 0.788 -0.880 ----- -3.404 -1.261 0.544 RESID 72 (M): 4.951 -0.695 ----- -1.139 -2.764 0.724 RESID 73 (D): -4.261 -0.152 ----- ----- -3.038 -0.195 RESID 74 (A): -0.940 -0.542 ----- -1.858 -3.216 -0.271 RESID 75 (M): -2.535 0.132 ----- -4.509 ----- 0.516 RESID 76 (D): -1.972 -0.161 ----- 0.407 -0.731 -0.046 RESID 77 (G): 9.072 ----- ----- -1.944 ----- 0.531 RESID 78 (A): 0.239 -0.167 ----- -3.180 -3.285 0.368 RESID 79 (V): 1.883 0.268 ----- ----- -4.651 -0.138 RESID 80 (L): 1.880 0.292 ----- ----- 0.596 0.360 RESID 81 (D): 14.173 -0.426 ----- -2.209 -5.027 1.514 RESID 82 (G): -6.822 ----- ----- -2.253 ----- -0.223 RESID 83 (R): 1.397 -0.301 ----- -3.421 -1.675 -0.333 RESID 84 (E): 2.322 -1.074 ----- -1.889 -6.387 -0.014 RESID 85 (L): 9.537 -0.224 ----- ----- -4.620 1.380 RESID 86 (R): 1.431 0.197 ----- -2.477 -5.032 -1.355 RESID 87 (V): 2.723 0.196 ----- -3.477 -3.493 1.196 RESID 88 (Q): -1.035 0.341 ----- -2.301 -1.418 -0.041 RESID 89 (M): 2.650 -0.070 ----- ----- -3.252 0.186 RESID 90 (A): 0.416 0.282 ----- ----- -3.443 0.608 RESID 91 (R): ----- -0.157 ----- -1.741 -1.774 1.758 RESID 92 (Y): 0.925 ----- ----- ----- -3.925 0.673 RESID 93 (G): 1.806 ----- ----- -3.121 ----- -0.215 RESID 94 (R): 1.997 -0.163 ----- ----- -1.671 0.346 RESID 97 (D): 3.071 -0.268 ----- ----- -4.635 0.459 RESID 98 (S): 1.379 -0.052 ----- -4.607 ----- -0.398 RESID 99 (H): ----- ----- ----- ----- -4.066 ----- RESID 100 (H): ----- ----- ----- ----- -4.397 -0.505 DATA CS_STAT_INFO N RMS: 4.009 ppm Count: 89 Average Difference: -1.023 +/- 3.898 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 99 Average Difference: 0.123 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.880 ppm Count: 66 Average Difference: 2.576 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 3.374 ppm Count: 75 Average Difference: 3.043 +/- 1.468 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 91 Average Difference: -0.172 +/- 0.626 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 118.848 -2.424 RESID 2 (S): HA 4.388 4.388 4.611 -0.223 RESID 2 (S): CA 55.432 55.432 58.663 -3.231 RESID 2 (S): CB 60.935 60.935 64.141 -3.206 RESID 2 (S): H 8.112 8.112 8.580 -0.468 RESID 3 (Y): N 121.580 121.580 119.802 1.778 RESID 3 (Y): HA 4.637 4.637 4.227 0.410 RESID 3 (Y): CB 35.822 35.822 37.976 -2.154 RESID 3 (Y): H 8.182 8.182 7.609 0.573 RESID 4 (G): N 109.681 109.681 107.022 2.659 RESID 4 (G): CA 42.434 42.434 44.515 -2.081 RESID 4 (G): H 8.361 8.361 8.435 -0.074 RESID 5 (R): N 120.061 120.061 121.401 -1.340 RESID 5 (R): HA 4.579 4.579 4.376 0.203 RESID 5 (R): H 7.950 7.950 8.310 -0.360 RESID 8 (P): HA 4.276 4.276 4.473 -0.197 RESID 8 (P): CA 60.335 60.335 64.425 -4.090 RESID 8 (P): CB 28.836 28.836 31.457 -2.621 RESID 9 (D): N 117.712 117.712 117.635 0.077 RESID 9 (D): HA 4.547 4.547 4.691 -0.144 RESID 9 (D): CB 36.986 36.986 40.640 -3.654 RESID 9 (D): H 8.479 8.479 7.800 0.679 RESID 10 (V): N 118.590 118.590 117.787 0.803 RESID 10 (V): HA 4.024 4.024 3.910 0.114 RESID 10 (V): CA 60.015 60.015 64.937 -4.922 RESID 10 (V): CB 28.938 28.938 31.563 -2.625 RESID 10 (V): H 7.627 7.627 7.189 0.438 RESID 11 (E): N 122.294 122.294 118.771 3.523 RESID 11 (E): HA 4.043 4.043 4.209 -0.166 RESID 11 (E): CA 55.341 55.341 57.121 -1.780 RESID 11 (E): CB 26.350 26.350 28.744 -2.394 RESID 11 (E): H 8.507 8.507 8.386 0.121 RESID 12 (G): N 107.496 107.496 107.832 -0.336 RESID 12 (G): CA 42.239 42.239 45.127 -2.888 RESID 12 (G): H 8.063 8.063 8.205 -0.142 RESID 13 (M): N 118.513 118.513 119.124 -0.611 RESID 13 (M): CB 30.961 30.961 36.322 -5.361 RESID 13 (M): H 7.462 7.462 7.490 -0.028 RESID 14 (T): N 119.367 119.367 115.651 3.716 RESID 14 (T): HA 4.524 4.524 4.519 0.005 RESID 14 (T): CB 67.348 67.348 69.906 -2.558 RESID 14 (T): H 9.031 9.031 8.811 0.220 RESID 15 (S): N 123.278 123.278 116.284 6.994 RESID 15 (S): HA 5.230 5.230 5.239 -0.009 RESID 15 (S): CA 56.244 56.244 57.990 -1.746 RESID 15 (S): CB 61.823 61.823 66.400 -4.577 RESID 15 (S): H 9.223 9.223 8.561 0.662 RESID 16 (L): N 123.351 123.351 126.021 -2.670 RESID 16 (L): HA 5.027 5.027 4.798 0.229 RESID 16 (L): CB 40.969 40.969 44.326 -3.357 RESID 16 (L): H 9.396 9.396 8.529 0.867 RESID 17 (K): N 124.202 124.202 127.169 -2.967 RESID 17 (K): HA 4.610 4.610 5.353 -0.743 RESID 17 (K): CB 32.081 32.081 33.667 -1.586 RESID 17 (K): H 9.263 9.263 8.658 0.605 RESID 18 (V): N 130.111 130.111 121.621 8.490 RESID 18 (V): HA 4.755 4.755 4.883 -0.128 RESID 18 (V): CB 30.590 30.590 34.589 -3.998 RESID 18 (V): H 9.247 9.247 7.920 1.327 RESID 19 (D): N 125.168 125.168 124.004 1.164 RESID 19 (D): HA 5.220 5.220 4.931 0.289 RESID 19 (D): CA 50.511 50.511 52.511 -2.000 RESID 19 (D): CB 42.315 42.315 44.297 -1.982 RESID 19 (D): H 9.269 9.269 9.117 0.152 RESID 20 (N): N 112.069 112.069 114.475 -2.406 RESID 20 (N): HA 4.533 4.533 4.512 0.021 RESID 20 (N): CB 34.471 34.471 38.136 -3.665 RESID 20 (N): H 8.434 8.434 8.839 -0.405 RESID 21 (L): N 115.213 115.213 113.450 1.763 RESID 21 (L): HA 4.361 4.361 4.422 -0.061 RESID 21 (L): CB 40.669 40.669 42.718 -2.049 RESID 21 (L): H 7.446 7.446 7.849 -0.403 RESID 22 (T): N 111.646 111.646 110.026 1.620 RESID 22 (T): HA 4.358 4.358 4.293 0.065 RESID 22 (T): CA 57.847 57.847 61.287 -3.440 RESID 22 (T): CB 67.874 67.874 70.401 -2.527 RESID 22 (T): H 8.341 8.341 7.981 0.360 RESID 23 (Y): N 121.961 121.961 113.594 8.367 RESID 23 (Y): HA 4.332 4.332 4.601 -0.269 RESID 23 (Y): CA 56.013 56.013 58.107 -2.094 RESID 23 (Y): CB 34.030 34.030 37.532 -3.502 RESID 23 (Y): H 8.574 8.574 8.342 0.232 RESID 24 (R): N 115.017 115.017 116.184 -1.167 RESID 24 (R): HA 4.243 4.243 4.510 -0.267 RESID 24 (R): CA 52.918 52.918 54.909 -1.991 RESID 24 (R): CB 27.167 27.167 31.901 -4.734 RESID 24 (R): H 7.306 7.306 7.302 0.004 RESID 25 (T): N 119.202 119.202 117.760 1.442 RESID 25 (T): HA 4.028 4.028 4.220 -0.192 RESID 25 (T): CA 62.017 62.017 64.467 -2.450 RESID 25 (T): CB 65.531 65.531 69.541 -4.010 RESID 25 (T): H 7.336 7.336 7.726 -0.390 RESID 26 (S): N 124.278 124.278 115.712 8.566 RESID 26 (S): HA 4.844 4.844 4.921 -0.077 RESID 26 (S): CA 52.638 52.638 55.534 -2.896 RESID 26 (S): CB 61.560 61.560 65.148 -3.588 RESID 26 (S): H 8.341 8.341 8.164 0.177 RESID 27 (P): HA 4.013 4.013 4.248 -0.235 RESID 27 (P): CA 62.775 62.775 64.670 -1.895 RESID 28 (D): N 115.653 115.653 117.780 -2.127 RESID 28 (D): HA 4.374 4.374 4.492 -0.118 RESID 28 (D): CA 54.447 54.447 58.108 -3.661 RESID 28 (D): CB 38.036 38.036 40.499 -2.463 RESID 28 (D): H 8.012 8.012 8.729 -0.717 RESID 29 (T): N 118.138 118.138 115.378 2.760 RESID 29 (T): HA 3.902 3.902 4.135 -0.233 RESID 29 (T): CA 62.742 62.742 65.430 -2.688 RESID 29 (T): CB 65.388 65.388 68.796 -3.408 RESID 29 (T): H 7.772 7.772 7.404 0.368 RESID 30 (L): N 118.852 118.852 121.245 -2.393 RESID 30 (L): HA 4.048 4.048 4.318 -0.270 RESID 30 (L): CA 54.961 54.961 57.888 -2.927 RESID 30 (L): CB 39.534 39.534 41.336 -1.802 RESID 30 (L): H 7.434 7.434 7.900 -0.466 RESID 31 (R): N 119.106 119.106 118.651 0.455 RESID 31 (R): HA 3.628 3.628 4.161 -0.533 RESID 31 (R): CA 57.985 57.985 58.587 -0.602 RESID 31 (R): H 8.563 8.563 7.847 0.716 RESID 32 (R): N 115.807 115.807 119.037 -3.230 RESID 32 (R): HA 4.056 4.056 4.313 -0.257 RESID 32 (R): CA 56.295 56.295 58.861 -2.566 RESID 32 (R): CB 27.358 27.358 30.723 -3.365 RESID 32 (R): H 7.780 7.780 7.859 -0.079 RESID 33 (V): N 115.238 115.238 116.056 -0.818 RESID 33 (V): HA 3.909 3.909 3.855 0.054 RESID 33 (V): CA 62.241 62.241 65.473 -3.232 RESID 33 (V): CB 29.263 29.263 31.829 -2.566 RESID 33 (V): H 7.778 7.778 8.520 -0.742 RESID 34 (F): N 116.326 116.326 117.146 -0.820 RESID 34 (F): HA 4.502 4.502 4.981 -0.479 RESID 34 (F): CB 36.139 36.139 40.270 -4.131 RESID 34 (F): H 8.256 8.256 7.758 0.498 RESID 35 (E): N 119.225 119.225 122.165 -2.940 RESID 35 (E): HA 5.062 5.062 4.224 0.838 RESID 35 (E): CA 54.671 54.671 59.588 -4.917 RESID 35 (E): CB 25.902 25.902 29.356 -3.454 RESID 35 (E): H 8.619 8.619 8.099 0.520 RESID 36 (K): N 118.414 118.414 118.458 -0.044 RESID 36 (K): HA 3.886 3.886 4.160 -0.274 RESID 36 (K): CA 55.130 55.130 58.602 -3.472 RESID 36 (K): CB 28.962 28.962 31.840 -2.878 RESID 36 (K): H 6.870 6.870 8.023 -1.153 RESID 37 (Y): N 115.035 115.035 118.852 -3.817 RESID 37 (Y): HA 4.310 4.310 4.474 -0.164 RESID 37 (Y): CA 55.763 55.763 59.593 -3.830 RESID 37 (Y): CB 36.453 36.453 39.375 -2.922 RESID 37 (Y): H 7.619 7.619 7.992 -0.373 RESID 38 (G): N 104.721 104.721 104.061 0.660 RESID 38 (G): CA 41.382 41.382 44.703 -3.321 RESID 38 (G): H 7.363 7.363 7.647 -0.284 RESID 39 (R): N 115.782 115.782 121.744 -5.962 RESID 39 (R): HA 4.378 4.378 4.188 0.190 RESID 39 (R): CA 54.444 54.444 56.668 -2.224 RESID 39 (R): H 7.996 7.996 8.628 -0.632 RESID 40 (V): N 130.211 130.211 126.498 3.713 RESID 40 (V): HA 3.646 3.646 3.303 0.343 RESID 40 (V): CA 59.296 59.296 61.310 -2.014 RESID 40 (V): CB 30.160 30.160 30.439 -0.279 RESID 40 (V): H 8.862 8.862 8.105 0.757 RESID 41 (G): N 115.326 115.326 110.458 4.868 RESID 41 (G): CA 42.700 42.700 46.151 -3.450 RESID 41 (G): H 9.073 9.073 8.166 0.907 RESID 42 (D): N 115.706 115.706 118.157 -2.451 RESID 42 (D): HA 4.693 4.693 4.959 -0.266 RESID 42 (D): CB 41.207 41.207 45.216 -4.009 RESID 42 (D): H 7.353 7.353 7.577 -0.224 RESID 43 (V): N 122.699 122.699 123.876 -1.177 RESID 43 (V): HA 4.691 4.691 4.443 0.248 RESID 43 (V): CB 31.847 31.847 33.304 -1.457 RESID 43 (V): H 7.451 7.451 8.550 -1.099 RESID 44 (Y): N 126.254 126.254 127.836 -1.582 RESID 44 (Y): HA 5.095 5.095 4.731 0.364 RESID 44 (Y): CA 52.512 52.512 56.136 -3.624 RESID 44 (Y): H 9.156 9.156 7.637 1.519 RESID 45 (I): N 129.723 129.723 121.540 8.183 RESID 45 (I): HA 4.280 4.280 4.293 -0.013 RESID 45 (I): CB 35.778 35.778 39.837 -4.059 RESID 45 (I): H 8.201 8.201 7.201 1.000 RESID 46 (P): HA 3.705 3.705 4.465 -0.760 RESID 46 (P): CA 59.668 59.668 63.201 -3.533 RESID 47 (R): N 119.862 119.862 119.651 0.211 RESID 47 (R): HA 4.642 4.642 3.985 0.657 RESID 47 (R): CB 29.579 29.579 30.515 -0.935 RESID 47 (R): H 8.340 8.340 7.406 0.934 RESID 48 (D): N 123.986 123.986 120.204 3.782 RESID 48 (D): HA 4.380 4.380 4.502 -0.122 RESID 48 (D): CA 52.101 52.101 56.023 -3.922 RESID 48 (D): CB 40.610 40.610 41.226 -0.616 RESID 48 (D): H 8.681 8.681 8.568 0.113 RESID 49 (R): N 126.275 126.275 124.066 2.209 RESID 49 (R): HA 3.812 3.812 3.848 -0.036 RESID 49 (R): CA 55.307 55.307 57.592 -2.284 RESID 49 (R): CB 27.169 27.169 29.623 -2.454 RESID 49 (R): H 8.738 8.738 8.552 0.186 RESID 50 (Y): N 117.791 117.791 111.954 5.837 RESID 50 (Y): HA 4.596 4.596 4.763 -0.167 RESID 50 (Y): CB 35.574 35.574 39.620 -4.046 RESID 50 (Y): H 8.523 8.523 7.635 0.888 RESID 51 (T): N 110.505 110.505 109.612 0.893 RESID 51 (T): HA 4.235 4.235 4.518 -0.283 RESID 51 (T): CA 59.228 59.228 62.052 -2.824 RESID 51 (T): CB 67.318 67.318 71.177 -3.859 RESID 51 (T): H 9.066 9.066 7.552 1.514 RESID 52 (K): N 113.729 113.729 119.204 -5.475 RESID 52 (K): HA 3.931 3.931 3.881 0.050 RESID 52 (K): CA 54.646 54.646 57.809 -3.163 RESID 52 (K): H 7.860 7.860 8.215 -0.355 RESID 53 (E): N 119.127 119.127 117.184 1.943 RESID 53 (E): HA 4.340 4.340 4.211 0.129 RESID 53 (E): CA 53.567 53.567 57.012 -3.445 RESID 53 (E): H 7.721 7.721 7.910 -0.189 RESID 54 (S): N 116.299 116.299 115.052 1.247 RESID 54 (S): HA 4.333 4.333 4.736 -0.403 RESID 54 (S): CB 61.019 61.019 64.088 -3.069 RESID 54 (S): H 8.654 8.654 7.336 1.318 RESID 55 (R): N 121.221 121.221 122.979 -1.758 RESID 55 (R): HA 4.133 4.133 4.014 0.119 RESID 55 (R): CA 55.375 55.375 57.984 -2.609 RESID 55 (R): CB 28.161 28.161 29.921 -1.760 RESID 55 (R): H 8.012 8.012 8.543 -0.531 RESID 56 (G): N 106.752 106.752 105.679 1.073 RESID 56 (G): CA 42.905 42.905 45.439 -2.534 RESID 56 (G): H 8.405 8.405 8.357 0.048 RESID 57 (F): N 112.983 112.983 115.025 -2.042 RESID 57 (F): HA 5.596 5.596 4.942 0.654 RESID 57 (F): CA 51.481 51.481 55.680 -4.199 RESID 57 (F): CB 39.229 39.229 40.587 -1.358 RESID 57 (F): H 6.914 6.914 7.270 -0.356 RESID 58 (A): N 118.236 118.236 119.951 -1.715 RESID 58 (A): HA 4.767 4.767 4.718 0.049 RESID 58 (A): CA 46.720 46.720 51.305 -4.585 RESID 58 (A): CB 23.251 23.251 21.767 1.484 RESID 58 (A): H 8.821 8.821 8.240 0.581 RESID 59 (F): N 115.842 115.842 119.439 -3.597 RESID 59 (F): HA 5.701 5.701 5.002 0.699 RESID 59 (F): CA 53.534 53.534 55.854 -2.320 RESID 59 (F): H 8.991 8.991 8.723 0.268 RESID 60 (V): N 122.916 122.916 124.801 -1.885 RESID 60 (V): HA 4.254 4.254 4.014 0.240 RESID 60 (V): CA 58.598 58.598 63.431 -4.833 RESID 60 (V): CB 30.714 30.714 32.316 -1.603 RESID 60 (V): H 8.625 8.625 7.800 0.825 RESID 61 (R): N 124.385 124.385 123.527 0.858 RESID 61 (R): HA 5.411 5.411 5.297 0.114 RESID 61 (R): CA 50.673 50.673 54.343 -3.670 RESID 61 (R): CB 29.124 29.124 34.267 -5.143 RESID 61 (R): H 8.780 8.780 8.477 0.303 RESID 62 (F): N 122.679 122.679 120.165 2.514 RESID 62 (F): HA 4.851 4.851 5.500 -0.649 RESID 62 (F): CA 54.520 54.520 55.608 -1.088 RESID 62 (F): CB 39.441 39.441 42.528 -3.087 RESID 62 (F): H 9.251 9.251 8.342 0.909 RESID 63 (H): N 119.799 119.799 115.884 3.915 RESID 63 (H): HA 4.359 4.359 5.264 -0.905 RESID 63 (H): CA 56.936 56.936 55.829 1.107 RESID 63 (H): CB 27.011 27.011 31.752 -4.740 RESID 63 (H): H 8.022 8.022 9.014 -0.992 RESID 64 (D): N 119.751 119.751 118.904 0.847 RESID 64 (D): HA 5.055 5.055 4.827 0.228 RESID 64 (D): CA 50.044 50.044 52.591 -2.547 RESID 64 (D): CB 40.993 40.993 43.422 -2.429 RESID 64 (D): H 9.140 9.140 8.062 1.078 RESID 65 (K): N 127.656 127.656 125.167 2.489 RESID 65 (K): HA 3.840 3.840 3.991 -0.151 RESID 65 (K): CA 56.957 56.957 59.188 -2.231 RESID 65 (K): CB 30.072 30.072 32.643 -2.571 RESID 65 (K): H 8.779 8.779 8.853 -0.074 RESID 66 (R): N 118.552 118.552 117.310 1.242 RESID 66 (R): HA 4.068 4.068 4.176 -0.108 RESID 66 (R): CB 26.514 26.514 29.945 -3.431 RESID 66 (R): H 8.598 8.598 8.829 -0.231 RESID 67 (D): N 119.596 119.596 121.229 -1.633 RESID 67 (D): HA 4.203 4.203 4.718 -0.515 RESID 67 (D): CA 53.955 53.955 56.632 -2.677 RESID 67 (D): H 7.079 7.079 7.849 -0.770 RESID 68 (A): N 119.561 119.561 123.364 -3.803 RESID 68 (A): HA 2.896 2.896 3.717 -0.821 RESID 68 (A): CA 51.522 51.522 55.049 -3.527 RESID 68 (A): CB 15.355 15.355 18.439 -3.084 RESID 68 (A): H 6.810 6.810 8.081 -1.271 RESID 69 (E): N 117.453 117.453 117.934 -0.481 RESID 69 (E): HA 3.648 3.648 4.020 -0.372 RESID 69 (E): CA 56.927 56.927 59.016 -2.089 RESID 69 (E): CB 26.724 26.724 29.638 -2.914 RESID 69 (E): H 8.008 8.008 8.138 -0.130 RESID 70 (D): N 120.370 120.370 119.977 0.393 RESID 70 (D): HA 4.268 4.268 4.518 -0.250 RESID 70 (D): CA 54.239 54.239 56.813 -2.574 RESID 70 (D): CB 37.290 37.290 40.405 -3.115 RESID 70 (D): H 8.008 8.008 7.660 0.348 RESID 71 (A): N 122.195 122.195 121.662 0.533 RESID 71 (A): HA 2.827 2.827 3.758 -0.931 RESID 71 (A): CA 51.472 51.472 54.789 -3.317 RESID 71 (A): CB 16.928 16.928 18.057 -1.129 RESID 71 (A): H 8.123 8.123 7.696 0.427 RESID 72 (M): N 118.587 118.587 113.669 4.918 RESID 72 (M): HA 3.644 3.644 4.351 -0.707 RESID 72 (M): CA 57.019 57.019 58.227 -1.208 RESID 72 (M): CB 30.002 30.002 32.787 -2.785 RESID 72 (M): H 8.303 8.303 7.575 0.728 RESID 73 (D): N 116.865 116.865 121.034 -4.169 RESID 73 (D): HA 4.319 4.319 4.465 -0.146 RESID 73 (D): CB 37.919 37.919 40.929 -3.010 RESID 73 (D): H 7.696 7.696 7.853 -0.157 RESID 74 (A): N 118.013 118.013 117.821 0.192 RESID 74 (A): HA 4.112 4.112 4.488 -0.376 RESID 74 (A): CA 51.058 51.058 52.839 -1.781 RESID 74 (A): CB 17.366 17.366 20.537 -3.171 RESID 74 (A): H 7.298 7.298 7.496 -0.198 RESID 75 (M): N 112.292 112.292 115.486 -3.194 RESID 75 (M): HA 4.729 4.729 4.589 0.140 RESID 75 (M): CA 50.438 50.438 55.120 -4.682 RESID 75 (M): H 8.041 8.041 7.489 0.552 RESID 76 (D): N 119.960 119.960 121.092 -1.132 RESID 76 (D): HA 4.390 4.390 4.416 -0.026 RESID 76 (D): CA 54.835 54.835 56.226 -1.391 RESID 76 (D): CB 38.427 38.427 40.902 -2.475 RESID 76 (D): H 7.800 7.800 7.775 0.025 RESID 77 (G): N 117.720 117.720 114.609 3.111 RESID 77 (G): CA 42.772 42.772 45.324 -2.552 RESID 77 (G): H 8.604 8.604 8.395 0.209 RESID 78 (A): N 123.735 123.735 122.422 1.313 RESID 78 (A): HA 4.303 4.303 4.458 -0.155 RESID 78 (A): CA 49.091 49.091 51.833 -2.742 RESID 78 (A): CB 17.192 17.192 20.518 -3.326 RESID 78 (A): H 7.912 7.912 7.561 0.351 RESID 79 (V): N 118.725 118.725 115.562 3.163 RESID 79 (V): HA 4.627 4.627 4.340 0.287 RESID 79 (V): CB 29.698 29.698 34.518 -4.820 RESID 79 (V): H 8.068 8.068 8.107 -0.039 RESID 80 (L): N 129.443 129.443 125.613 3.830 RESID 80 (L): HA 4.550 4.550 4.569 -0.019 RESID 80 (L): CB 42.418 42.418 42.505 -0.087 RESID 80 (L): H 8.889 8.889 8.415 0.474 RESID 81 (D): N 129.558 129.558 116.018 13.540 RESID 81 (D): HA 4.227 4.227 4.721 -0.494 RESID 81 (D): CA 52.030 52.030 54.860 -2.830 RESID 81 (D): CB 37.032 37.032 42.505 -5.473 RESID 81 (D): H 9.425 9.425 8.503 0.922 RESID 82 (G): N 100.653 100.653 107.423 -6.770 RESID 82 (G): CA 42.597 42.597 45.011 -2.414 RESID 82 (G): H 8.005 8.005 8.268 -0.263 RESID 83 (R): N 120.115 120.115 120.419 -0.304 RESID 83 (R): HA 4.543 4.543 4.636 -0.093 RESID 83 (R): CA 51.375 51.375 55.212 -3.837 RESID 83 (R): CB 30.333 30.333 31.397 -1.064 RESID 83 (R): H 7.494 7.494 7.904 -0.410 RESID 84 (E): N 121.248 121.248 118.389 2.859 RESID 84 (E): HA 4.301 4.301 5.305 -1.004 RESID 84 (E): CA 53.137 53.137 55.198 -2.061 RESID 84 (E): CB 26.935 26.935 33.093 -6.158 RESID 84 (E): H 8.349 8.349 8.330 0.019 RESID 85 (L): N 128.085 128.085 117.705 10.380 RESID 85 (L): HA 4.557 4.557 4.840 -0.283 RESID 85 (L): CB 40.575 40.575 46.033 -5.458 RESID 85 (L): H 9.361 9.361 8.008 1.353 RESID 86 (R): N 121.116 121.116 119.669 1.447 RESID 86 (R): HA 5.165 5.165 5.211 -0.046 RESID 86 (R): CA 51.312 51.312 53.743 -2.431 RESID 86 (R): CB 29.376 29.376 34.685 -5.309 RESID 86 (R): H 7.484 7.484 8.916 -1.432 RESID 87 (V): N 126.175 126.175 122.416 3.759 RESID 87 (V): HA 5.013 5.013 4.846 0.167 RESID 87 (V): CA 58.310 58.310 61.766 -3.456 RESID 87 (V): CB 31.333 31.333 35.013 -3.680 RESID 87 (V): H 9.376 9.376 8.107 1.269 RESID 88 (Q): N 122.141 122.141 123.015 -0.874 RESID 88 (Q): HA 4.979 4.979 4.611 0.368 RESID 88 (Q): CA 50.631 50.631 53.254 -2.623 RESID 88 (Q): CB 30.515 30.515 31.672 -1.157 RESID 88 (Q): H 8.496 8.496 8.895 -0.399 RESID 89 (M): N 121.805 121.805 119.267 2.538 RESID 89 (M): HA 4.597 4.597 4.656 -0.059 RESID 89 (M): CB 28.654 28.654 32.080 -3.426 RESID 89 (M): H 8.738 8.738 8.658 0.080 RESID 90 (A): N 127.625 127.625 125.065 2.560 RESID 90 (A): HA 4.595 4.595 4.236 0.359 RESID 90 (A): CB 16.432 16.432 19.836 -3.404 RESID 90 (A): H 8.643 8.643 7.919 0.724 RESID 91 (R): HA 4.200 4.200 4.299 -0.099 RESID 91 (R): CA 54.040 54.040 56.056 -2.016 RESID 91 (R): CB 28.411 28.411 31.130 -2.719 RESID 91 (R): H 10.211 10.211 8.675 1.536 RESID 92 (Y): N 120.061 120.061 117.523 2.538 RESID 92 (Y): CB 36.766 36.766 39.350 -2.584 RESID 92 (Y): H 8.170 8.170 7.699 0.471 RESID 93 (G): N 109.723 109.723 109.374 0.349 RESID 93 (G): CA 41.898 41.898 46.024 -4.126 RESID 93 (G): H 8.318 8.318 8.599 -0.281 RESID 94 (R): N 120.983 120.983 117.309 3.674 RESID 94 (R): HA 4.207 4.207 4.428 -0.221 RESID 94 (R): CB 28.149 28.149 29.055 -0.906 RESID 94 (R): H 8.049 8.049 7.634 0.415 RESID 97 (D): N 119.731 119.731 116.223 3.508 RESID 97 (D): HA 4.504 4.504 4.670 -0.166 RESID 97 (D): CB 38.288 38.288 41.440 -3.151 RESID 97 (D): H 8.189 8.189 8.242 -0.053 RESID 98 (S): N 115.957 115.957 115.099 0.858 RESID 98 (S): HA 4.292 4.292 4.328 -0.036 RESID 98 (S): CA 55.578 55.578 59.759 -4.181 RESID 98 (S): H 8.071 8.071 8.379 -0.308 RESID 99 (H): CB 26.829 26.829 30.931 -4.102 RESID 100 (H): CB 26.620 26.620 32.955 -6.335 RESID 100 (H): H 8.293 8.293 8.514 -0.221 N HA C CA CB H RESID 3 (Y): 1.778 0.410 ----- ----- -2.154 0.573 RESID 4 (G): 2.659 ----- ----- -2.081 ----- -0.074 RESID 5 (R): -1.340 0.203 ----- ----- ----- -0.360 RESID 8 (P): ----- -0.197 ----- -4.090 -2.621 ----- RESID 9 (D): 0.077 -0.144 ----- ----- -3.654 0.679 RESID 10 (V): 0.803 0.114 ----- -4.922 -2.625 0.438 RESID 11 (E): 3.523 -0.166 ----- -1.780 -2.394 0.121 RESID 12 (G): -0.336 ----- ----- -2.888 ----- -0.142 RESID 13 (M): -0.611 ----- ----- ----- -5.361 -0.028 RESID 14 (T): 3.716 0.005 ----- ----- -2.558 0.220 RESID 15 (S): 6.994 -0.009 ----- -1.746 -4.577 0.662 RESID 16 (L): -2.670 0.229 ----- ----- -3.357 0.867 RESID 17 (K): -2.967 -0.743 ----- ----- -1.586 0.605 RESID 18 (V): 8.490 -0.128 ----- ----- -3.998 1.327 RESID 19 (D): 1.164 0.289 ----- -2.000 -1.982 0.152 RESID 20 (N): -2.406 0.021 ----- ----- -3.665 -0.405 RESID 21 (L): 1.763 -0.061 ----- ----- -2.049 -0.403 RESID 22 (T): 1.620 0.065 ----- -3.440 -2.527 0.360 RESID 23 (Y): 8.367 -0.269 ----- -2.094 -3.502 0.232 RESID 24 (R): -1.167 -0.267 ----- -1.991 -4.734 0.004 RESID 25 (T): 1.442 -0.192 ----- -2.450 -4.010 -0.390 RESID 26 (S): 8.566 -0.077 ----- -2.896 -3.588 0.177 RESID 27 (P): ----- -0.235 ----- -1.895 ----- ----- RESID 28 (D): -2.127 -0.118 ----- -3.661 -2.463 -0.717 RESID 29 (T): 2.760 -0.233 ----- -2.688 -3.408 0.368 RESID 30 (L): -2.393 -0.270 ----- -2.927 -1.802 -0.466 RESID 31 (R): 0.455 -0.533 ----- -0.602 ----- 0.716 RESID 32 (R): -3.230 -0.257 ----- -2.566 -3.365 -0.079 RESID 33 (V): -0.818 0.054 ----- -3.232 -2.566 -0.742 RESID 34 (F): -0.820 -0.479 ----- ----- -4.131 0.498 RESID 35 (E): -2.940 0.838 ----- -4.917 -3.454 0.520 RESID 36 (K): -0.044 -0.274 ----- -3.472 -2.878 -1.153 RESID 37 (Y): -3.817 -0.164 ----- -3.830 -2.922 -0.373 RESID 38 (G): 0.660 ----- ----- -3.321 ----- -0.284 RESID 39 (R): -5.962 0.190 ----- -2.224 ----- -0.632 RESID 40 (V): 3.713 0.343 ----- -2.014 -0.279 0.757 RESID 41 (G): 4.868 ----- ----- -3.450 ----- 0.907 RESID 42 (D): -2.451 -0.266 ----- ----- -4.009 -0.224 RESID 43 (V): -1.177 0.248 ----- ----- -1.457 -1.099 RESID 44 (Y): -1.582 0.364 ----- -3.624 ----- 1.519 RESID 45 (I): 8.183 -0.013 ----- ----- -4.059 1.000 RESID 46 (P): ----- -0.760 ----- -3.533 ----- ----- RESID 47 (R): 0.211 0.657 ----- ----- -0.935 0.934 RESID 48 (D): 3.782 -0.122 ----- -3.922 -0.616 0.113 RESID 49 (R): 2.209 -0.036 ----- -2.284 -2.454 0.186 RESID 50 (Y): 5.837 -0.167 ----- ----- -4.046 0.888 RESID 51 (T): 0.893 -0.283 ----- -2.824 -3.859 1.514 RESID 52 (K): -5.475 0.050 ----- -3.163 ----- -0.355 RESID 53 (E): 1.943 0.129 ----- -3.445 ----- -0.189 RESID 54 (S): 1.247 -0.403 ----- ----- -3.069 1.318 RESID 55 (R): -1.758 0.119 ----- -2.609 -1.760 -0.531 RESID 56 (G): 1.073 ----- ----- -2.534 ----- 0.048 RESID 57 (F): -2.042 0.654 ----- -4.199 -1.358 -0.356 RESID 58 (A): -1.715 0.049 ----- -4.585 1.484 0.581 RESID 59 (F): -3.597 0.699 ----- -2.320 ----- 0.268 RESID 60 (V): -1.885 0.240 ----- -4.833 -1.603 0.825 RESID 61 (R): 0.858 0.114 ----- -3.670 -5.143 0.303 RESID 62 (F): 2.514 -0.649 ----- -1.088 -3.087 0.909 RESID 63 (H): 3.915 -0.905 ----- 1.107 -4.740 -0.992 RESID 64 (D): 0.847 0.228 ----- -2.547 -2.429 1.078 RESID 65 (K): 2.489 -0.151 ----- -2.231 -2.571 -0.074 RESID 66 (R): 1.242 -0.108 ----- ----- -3.431 -0.231 RESID 67 (D): -1.633 -0.515 ----- -2.677 ----- -0.770 RESID 68 (A): -3.803 -0.821 ----- -3.527 -3.084 -1.271 RESID 69 (E): -0.481 -0.372 ----- -2.089 -2.914 -0.130 RESID 70 (D): 0.393 -0.250 ----- -2.574 -3.115 0.348 RESID 71 (A): 0.533 -0.931 ----- -3.317 -1.129 0.427 RESID 72 (M): 4.918 -0.707 ----- -1.208 -2.785 0.728 RESID 73 (D): -4.169 -0.146 ----- ----- -3.010 -0.157 RESID 74 (A): 0.192 -0.376 ----- -1.781 -3.171 -0.198 RESID 75 (M): -3.194 0.140 ----- -4.682 ----- 0.552 RESID 76 (D): -1.132 -0.026 ----- -1.391 -2.475 0.025 RESID 77 (G): 3.111 ----- ----- -2.552 ----- 0.209 RESID 78 (A): 1.313 -0.155 ----- -2.742 -3.326 0.351 RESID 79 (V): 3.163 0.287 ----- ----- -4.820 -0.039 RESID 80 (L): 3.830 -0.019 ----- ----- -0.087 0.474 RESID 81 (D): 13.540 -0.494 ----- -2.830 -5.473 0.922 RESID 82 (G): -6.770 ----- ----- -2.414 ----- -0.263 RESID 83 (R): -0.304 -0.093 ----- -3.837 -1.064 -0.410 RESID 84 (E): 2.859 -1.004 ----- -2.061 -6.158 0.019 RESID 85 (L): 10.380 -0.283 ----- ----- -5.458 1.353 RESID 86 (R): 1.447 -0.046 ----- -2.431 -5.309 -1.432 RESID 87 (V): 3.759 0.167 ----- -3.456 -3.680 1.269 RESID 88 (Q): -0.874 0.368 ----- -2.623 -1.157 -0.399 RESID 89 (M): 2.538 -0.059 ----- ----- -3.426 0.080 RESID 90 (A): 2.560 0.359 ----- ----- -3.404 0.724 RESID 91 (R): ----- -0.099 ----- -2.016 -2.719 1.536 RESID 92 (Y): 2.538 ----- ----- ----- -2.584 0.471 RESID 93 (G): 0.349 ----- ----- -4.126 ----- -0.281 RESID 94 (R): 3.674 -0.221 ----- ----- -0.906 0.415 RESID 97 (D): 3.508 -0.166 ----- ----- -3.151 -0.053 RESID 98 (S): 0.858 -0.036 ----- -4.181 ----- -0.308 RESID 99 (H): ----- ----- ----- ----- -4.102 ----- RESID 100 (H): ----- ----- ----- ----- -6.335 -0.221 DATA CS_STAT_INFO N RMS: 3.685 ppm Count: 89 Average Difference: -0.966 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 99 Average Difference: 0.089 +/- 0.359 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: 3.030 ppm Count: 66 Average Difference: 2.837 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 3.323 ppm Count: 75 Average Difference: 3.005 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 91 Average Difference: -0.163 +/- 0.650 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 117.919 -1.495 RESID 2 (S): HA 4.388 4.388 4.572 -0.184 RESID 2 (S): CA 55.432 55.432 57.390 -1.958 RESID 2 (S): CB 60.935 60.935 64.547 -3.612 RESID 2 (S): H 8.112 8.112 8.245 -0.133 RESID 3 (Y): N 121.580 121.580 117.938 3.642 RESID 3 (Y): HA 4.637 4.637 4.244 0.393 RESID 3 (Y): CB 35.822 35.822 36.129 -0.307 RESID 3 (Y): H 8.182 8.182 7.987 0.195 RESID 4 (G): N 109.681 109.681 107.168 2.513 RESID 4 (G): CA 42.434 42.434 44.408 -1.974 RESID 4 (G): H 8.361 8.361 7.925 0.436 RESID 5 (R): N 120.061 120.061 121.198 -1.137 RESID 5 (R): HA 4.579 4.579 4.189 0.390 RESID 5 (R): H 7.950 7.950 8.362 -0.412 RESID 8 (P): HA 4.276 4.276 4.480 -0.204 RESID 8 (P): CA 60.335 60.335 63.507 -3.172 RESID 8 (P): CB 28.836 28.836 30.713 -1.877 RESID 9 (D): N 117.712 117.712 119.489 -1.777 RESID 9 (D): HA 4.547 4.547 4.810 -0.263 RESID 9 (D): CB 36.986 36.986 41.660 -4.674 RESID 9 (D): H 8.479 8.479 7.700 0.779 RESID 10 (V): N 118.590 118.590 115.542 3.048 RESID 10 (V): HA 4.024 4.024 3.996 0.028 RESID 10 (V): CA 60.015 60.015 63.605 -3.590 RESID 10 (V): CB 28.938 28.938 30.337 -1.399 RESID 10 (V): H 7.627 7.627 7.743 -0.116 RESID 11 (E): N 122.294 122.294 118.416 3.878 RESID 11 (E): HA 4.043 4.043 4.550 -0.507 RESID 11 (E): CA 55.341 55.341 56.128 -0.787 RESID 11 (E): CB 26.350 26.350 30.661 -4.311 RESID 11 (E): H 8.507 8.507 8.190 0.317 RESID 12 (G): N 107.496 107.496 108.791 -1.295 RESID 12 (G): CA 42.239 42.239 45.680 -3.441 RESID 12 (G): H 8.063 8.063 7.791 0.272 RESID 13 (M): N 118.513 118.513 119.756 -1.243 RESID 13 (M): CB 30.961 30.961 34.829 -3.868 RESID 13 (M): H 7.462 7.462 7.498 -0.036 RESID 14 (T): N 119.367 119.367 117.423 1.944 RESID 14 (T): HA 4.524 4.524 4.223 0.301 RESID 14 (T): CB 67.348 67.348 69.235 -1.887 RESID 14 (T): H 9.031 9.031 8.607 0.424 RESID 15 (S): N 123.278 123.278 113.963 9.315 RESID 15 (S): HA 5.230 5.230 4.233 0.997 RESID 15 (S): CA 56.244 56.244 58.287 -2.043 RESID 15 (S): CB 61.823 61.823 62.098 -0.275 RESID 15 (S): H 9.223 9.223 8.040 1.183 RESID 16 (L): N 123.351 123.351 122.874 0.477 RESID 16 (L): HA 5.027 5.027 4.483 0.544 RESID 16 (L): CB 40.969 40.969 42.460 -1.491 RESID 16 (L): H 9.396 9.396 7.520 1.876 RESID 17 (K): N 124.202 124.202 126.792 -2.590 RESID 17 (K): HA 4.610 4.610 5.387 -0.777 RESID 17 (K): CB 32.081 32.081 33.587 -1.506 RESID 17 (K): H 9.263 9.263 8.306 0.957 RESID 18 (V): N 130.111 130.111 120.737 9.374 RESID 18 (V): HA 4.755 4.755 4.648 0.107 RESID 18 (V): CB 30.590 30.590 34.895 -4.305 RESID 18 (V): H 9.247 9.247 7.898 1.349 RESID 19 (D): N 125.168 125.168 123.600 1.568 RESID 19 (D): HA 5.220 5.220 4.960 0.260 RESID 19 (D): CA 50.511 50.511 52.220 -1.709 RESID 19 (D): CB 42.315 42.315 43.581 -1.266 RESID 19 (D): H 9.269 9.269 8.910 0.359 RESID 20 (N): N 112.069 112.069 114.671 -2.602 RESID 20 (N): HA 4.533 4.533 4.311 0.222 RESID 20 (N): CB 34.471 34.471 38.220 -3.749 RESID 20 (N): H 8.434 8.434 8.773 -0.339 RESID 21 (L): N 115.213 115.213 113.239 1.974 RESID 21 (L): HA 4.361 4.361 4.424 -0.063 RESID 21 (L): CB 40.669 40.669 42.787 -2.118 RESID 21 (L): H 7.446 7.446 7.782 -0.336 RESID 22 (T): N 111.646 111.646 109.877 1.769 RESID 22 (T): HA 4.358 4.358 4.458 -0.100 RESID 22 (T): CA 57.847 57.847 60.738 -2.891 RESID 22 (T): CB 67.874 67.874 70.806 -2.932 RESID 22 (T): H 8.341 8.341 7.861 0.480 RESID 23 (Y): N 121.961 121.961 118.373 3.588 RESID 23 (Y): HA 4.332 4.332 4.848 -0.516 RESID 23 (Y): CA 56.013 56.013 58.550 -2.537 RESID 23 (Y): CB 34.030 34.030 37.774 -3.744 RESID 23 (Y): H 8.574 8.574 8.806 -0.232 RESID 24 (R): N 115.017 115.017 117.681 -2.664 RESID 24 (R): HA 4.243 4.243 4.248 -0.005 RESID 24 (R): CA 52.918 52.918 55.307 -2.389 RESID 24 (R): CB 27.167 27.167 30.429 -3.262 RESID 24 (R): H 7.306 7.306 7.169 0.137 RESID 25 (T): N 119.202 119.202 116.702 2.500 RESID 25 (T): HA 4.028 4.028 4.196 -0.168 RESID 25 (T): CA 62.017 62.017 64.064 -2.047 RESID 25 (T): CB 65.531 65.531 69.798 -4.267 RESID 25 (T): H 7.336 7.336 7.496 -0.160 RESID 26 (S): N 124.278 124.278 115.194 9.084 RESID 26 (S): HA 4.844 4.844 4.873 -0.029 RESID 26 (S): CA 52.638 52.638 55.304 -2.666 RESID 26 (S): CB 61.560 61.560 65.385 -3.825 RESID 26 (S): H 8.341 8.341 7.857 0.484 RESID 27 (P): HA 4.013 4.013 4.355 -0.342 RESID 27 (P): CA 62.775 62.775 65.070 -2.295 RESID 28 (D): N 115.653 115.653 116.868 -1.215 RESID 28 (D): HA 4.374 4.374 4.641 -0.267 RESID 28 (D): CA 54.447 54.447 56.987 -2.541 RESID 28 (D): CB 38.036 38.036 40.901 -2.865 RESID 28 (D): H 8.012 8.012 8.610 -0.598 RESID 29 (T): N 118.138 118.138 117.538 0.600 RESID 29 (T): HA 3.902 3.902 4.132 -0.230 RESID 29 (T): CA 62.742 62.742 66.535 -3.793 RESID 29 (T): CB 65.388 65.388 68.733 -3.345 RESID 29 (T): H 7.772 7.772 7.421 0.351 RESID 30 (L): N 118.852 118.852 121.362 -2.510 RESID 30 (L): HA 4.048 4.048 4.268 -0.220 RESID 30 (L): CA 54.961 54.961 57.793 -2.832 RESID 30 (L): CB 39.534 39.534 41.399 -1.865 RESID 30 (L): H 7.434 7.434 8.154 -0.720 RESID 31 (R): N 119.106 119.106 119.021 0.085 RESID 31 (R): HA 3.628 3.628 4.041 -0.413 RESID 31 (R): CA 57.985 57.985 59.002 -1.017 RESID 31 (R): H 8.563 8.563 7.839 0.724 RESID 32 (R): N 115.807 115.807 118.442 -2.635 RESID 32 (R): HA 4.056 4.056 4.270 -0.214 RESID 32 (R): CA 56.295 56.295 58.882 -2.587 RESID 32 (R): CB 27.358 27.358 30.114 -2.756 RESID 32 (R): H 7.780 7.780 7.529 0.251 RESID 33 (V): N 115.238 115.238 119.714 -4.476 RESID 33 (V): HA 3.909 3.909 3.767 0.142 RESID 33 (V): CA 62.241 62.241 66.689 -4.448 RESID 33 (V): CB 29.263 29.263 32.038 -2.775 RESID 33 (V): H 7.778 7.778 8.562 -0.784 RESID 34 (F): N 116.326 116.326 114.999 1.327 RESID 34 (F): HA 4.502 4.502 4.931 -0.429 RESID 34 (F): CB 36.139 36.139 40.447 -4.308 RESID 34 (F): H 8.256 8.256 8.118 0.138 RESID 35 (E): N 119.225 119.225 122.056 -2.831 RESID 35 (E): HA 5.062 5.062 4.451 0.611 RESID 35 (E): CA 54.671 54.671 59.142 -4.471 RESID 35 (E): CB 25.902 25.902 29.503 -3.601 RESID 35 (E): H 8.619 8.619 8.076 0.543 RESID 36 (K): N 118.414 118.414 118.908 -0.494 RESID 36 (K): HA 3.886 3.886 4.151 -0.265 RESID 36 (K): CA 55.130 55.130 58.540 -3.410 RESID 36 (K): CB 28.962 28.962 31.765 -2.803 RESID 36 (K): H 6.870 6.870 7.995 -1.125 RESID 37 (Y): N 115.035 115.035 118.762 -3.727 RESID 37 (Y): HA 4.310 4.310 4.481 -0.171 RESID 37 (Y): CA 55.763 55.763 58.628 -2.865 RESID 37 (Y): CB 36.453 36.453 39.189 -2.736 RESID 37 (Y): H 7.619 7.619 7.787 -0.168 RESID 38 (G): N 104.721 104.721 103.596 1.125 RESID 38 (G): CA 41.382 41.382 44.560 -3.178 RESID 38 (G): H 7.363 7.363 7.606 -0.243 RESID 39 (R): N 115.782 115.782 121.821 -6.039 RESID 39 (R): HA 4.378 4.378 4.376 0.002 RESID 39 (R): CA 54.444 54.444 56.534 -2.090 RESID 39 (R): H 7.996 7.996 8.411 -0.415 RESID 40 (V): N 130.211 130.211 120.446 9.765 RESID 40 (V): HA 3.646 3.646 2.653 0.993 RESID 40 (V): CA 59.296 59.296 63.382 -4.086 RESID 40 (V): CB 30.160 30.160 30.789 -0.629 RESID 40 (V): H 8.862 8.862 8.560 0.302 RESID 41 (G): N 115.326 115.326 108.046 7.280 RESID 41 (G): CA 42.700 42.700 45.850 -3.150 RESID 41 (G): H 9.073 9.073 8.344 0.729 RESID 42 (D): N 115.706 115.706 120.280 -4.574 RESID 42 (D): HA 4.693 4.693 4.980 -0.287 RESID 42 (D): CB 41.207 41.207 44.179 -2.972 RESID 42 (D): H 7.353 7.353 7.805 -0.452 RESID 43 (V): N 122.699 122.699 121.378 1.321 RESID 43 (V): HA 4.691 4.691 4.347 0.344 RESID 43 (V): CB 31.847 31.847 33.765 -1.918 RESID 43 (V): H 7.451 7.451 8.498 -1.047 RESID 44 (Y): N 126.254 126.254 127.955 -1.701 RESID 44 (Y): HA 5.095 5.095 4.749 0.346 RESID 44 (Y): CA 52.512 52.512 57.635 -5.123 RESID 44 (Y): H 9.156 9.156 8.004 1.152 RESID 45 (I): N 129.723 129.723 121.260 8.463 RESID 45 (I): HA 4.280 4.280 4.224 0.056 RESID 45 (I): CB 35.778 35.778 39.680 -3.902 RESID 45 (I): H 8.201 8.201 7.273 0.928 RESID 46 (P): HA 3.705 3.705 4.374 -0.669 RESID 46 (P): CA 59.668 59.668 63.430 -3.762 RESID 47 (R): N 119.862 119.862 116.285 3.577 RESID 47 (R): HA 4.642 4.642 3.927 0.715 RESID 47 (R): CB 29.579 29.579 29.901 -0.322 RESID 47 (R): H 8.340 8.340 7.603 0.737 RESID 48 (D): N 123.986 123.986 118.042 5.944 RESID 48 (D): HA 4.380 4.380 4.878 -0.498 RESID 48 (D): CA 52.101 52.101 53.377 -1.276 RESID 48 (D): CB 40.610 40.610 44.122 -3.512 RESID 48 (D): H 8.681 8.681 8.120 0.561 RESID 49 (R): N 126.275 126.275 118.010 8.265 RESID 49 (R): HA 3.812 3.812 4.389 -0.577 RESID 49 (R): CA 55.307 55.307 56.228 -0.921 RESID 49 (R): CB 27.169 27.169 30.496 -3.327 RESID 49 (R): H 8.738 8.738 8.392 0.346 RESID 50 (Y): N 117.791 117.791 117.807 -0.016 RESID 50 (Y): HA 4.596 4.596 4.801 -0.205 RESID 50 (Y): CB 35.574 35.574 39.800 -4.226 RESID 50 (Y): H 8.523 8.523 7.985 0.538 RESID 51 (T): N 110.505 110.505 109.399 1.106 RESID 51 (T): HA 4.235 4.235 4.489 -0.254 RESID 51 (T): CA 59.228 59.228 61.901 -2.673 RESID 51 (T): CB 67.318 67.318 70.341 -3.023 RESID 51 (T): H 9.066 9.066 7.661 1.405 RESID 52 (K): N 113.729 113.729 120.547 -6.818 RESID 52 (K): HA 3.931 3.931 3.900 0.031 RESID 52 (K): CA 54.646 54.646 57.915 -3.269 RESID 52 (K): H 7.860 7.860 8.233 -0.373 RESID 53 (E): N 119.127 119.127 113.945 5.182 RESID 53 (E): HA 4.340 4.340 4.457 -0.117 RESID 53 (E): CA 53.567 53.567 55.986 -2.419 RESID 53 (E): H 7.721 7.721 8.735 -1.014 RESID 54 (S): N 116.299 116.299 118.326 -2.027 RESID 54 (S): HA 4.333 4.333 4.475 -0.142 RESID 54 (S): CB 61.019 61.019 62.476 -1.457 RESID 54 (S): H 8.654 8.654 9.042 -0.388 RESID 55 (R): N 121.221 121.221 119.720 1.501 RESID 55 (R): HA 4.133 4.133 4.048 0.085 RESID 55 (R): CA 55.375 55.375 56.955 -1.580 RESID 55 (R): CB 28.161 28.161 29.103 -0.942 RESID 55 (R): H 8.012 8.012 7.674 0.338 RESID 56 (G): N 106.752 106.752 107.363 -0.611 RESID 56 (G): CA 42.905 42.905 45.918 -3.013 RESID 56 (G): H 8.405 8.405 7.786 0.619 RESID 57 (F): N 112.983 112.983 113.833 -0.850 RESID 57 (F): HA 5.596 5.596 4.836 0.760 RESID 57 (F): CA 51.481 51.481 55.156 -3.675 RESID 57 (F): CB 39.229 39.229 39.547 -0.318 RESID 57 (F): H 6.914 6.914 7.046 -0.132 RESID 58 (A): N 118.236 118.236 120.186 -1.950 RESID 58 (A): HA 4.767 4.767 4.175 0.592 RESID 58 (A): CA 46.720 46.720 51.578 -4.859 RESID 58 (A): CB 23.251 23.251 21.565 1.686 RESID 58 (A): H 8.821 8.821 8.176 0.645 RESID 59 (F): N 115.842 115.842 120.703 -4.861 RESID 59 (F): HA 5.701 5.701 5.158 0.543 RESID 59 (F): CA 53.534 53.534 56.196 -2.662 RESID 59 (F): H 8.991 8.991 8.692 0.299 RESID 60 (V): N 122.916 122.916 125.641 -2.725 RESID 60 (V): HA 4.254 4.254 4.017 0.237 RESID 60 (V): CA 58.598 58.598 62.865 -4.267 RESID 60 (V): CB 30.714 30.714 32.568 -1.854 RESID 60 (V): H 8.625 8.625 7.896 0.729 RESID 61 (R): N 124.385 124.385 125.205 -0.820 RESID 61 (R): HA 5.411 5.411 5.063 0.348 RESID 61 (R): CA 50.673 50.673 54.964 -4.291 RESID 61 (R): CB 29.124 29.124 32.951 -3.827 RESID 61 (R): H 8.780 8.780 8.471 0.309 RESID 62 (F): N 122.679 122.679 124.305 -1.626 RESID 62 (F): HA 4.851 4.851 4.503 0.348 RESID 62 (F): CA 54.520 54.520 58.024 -3.504 RESID 62 (F): CB 39.441 39.441 40.430 -0.989 RESID 62 (F): H 9.251 9.251 8.413 0.838 RESID 63 (H): N 119.799 119.799 116.536 3.263 RESID 63 (H): HA 4.359 4.359 4.915 -0.556 RESID 63 (H): CA 56.936 56.936 55.895 1.041 RESID 63 (H): CB 27.011 27.011 31.845 -4.834 RESID 63 (H): H 8.022 8.022 9.166 -1.144 RESID 64 (D): N 119.751 119.751 119.389 0.362 RESID 64 (D): HA 5.055 5.055 5.020 0.035 RESID 64 (D): CA 50.044 50.044 53.487 -3.443 RESID 64 (D): CB 40.993 40.993 43.748 -2.755 RESID 64 (D): H 9.140 9.140 8.143 0.997 RESID 65 (K): N 127.656 127.656 122.574 5.082 RESID 65 (K): HA 3.840 3.840 3.917 -0.077 RESID 65 (K): CA 56.957 56.957 60.070 -3.113 RESID 65 (K): CB 30.072 30.072 32.502 -2.430 RESID 65 (K): H 8.779 8.779 8.804 -0.025 RESID 66 (R): N 118.552 118.552 117.718 0.834 RESID 66 (R): HA 4.068 4.068 4.163 -0.095 RESID 66 (R): CB 26.514 26.514 28.835 -2.321 RESID 66 (R): H 8.598 8.598 8.497 0.101 RESID 67 (D): N 119.596 119.596 120.443 -0.847 RESID 67 (D): HA 4.203 4.203 4.721 -0.518 RESID 67 (D): CA 53.955 53.955 57.085 -3.130 RESID 67 (D): H 7.079 7.079 8.524 -1.445 RESID 68 (A): N 119.561 119.561 122.843 -3.282 RESID 68 (A): HA 2.896 2.896 3.565 -0.669 RESID 68 (A): CA 51.522 51.522 54.654 -3.132 RESID 68 (A): CB 15.355 15.355 18.600 -3.245 RESID 68 (A): H 6.810 6.810 7.780 -0.970 RESID 69 (E): N 117.453 117.453 118.580 -1.127 RESID 69 (E): HA 3.648 3.648 4.016 -0.368 RESID 69 (E): CA 56.927 56.927 59.011 -2.084 RESID 69 (E): CB 26.724 26.724 29.640 -2.916 RESID 69 (E): H 8.008 8.008 8.317 -0.309 RESID 70 (D): N 120.370 120.370 119.632 0.738 RESID 70 (D): HA 4.268 4.268 4.529 -0.261 RESID 70 (D): CA 54.239 54.239 56.837 -2.598 RESID 70 (D): CB 37.290 37.290 40.472 -3.182 RESID 70 (D): H 8.008 8.008 7.678 0.330 RESID 71 (A): N 122.195 122.195 121.300 0.895 RESID 71 (A): HA 2.827 2.827 3.536 -0.709 RESID 71 (A): CA 51.472 51.472 54.725 -3.253 RESID 71 (A): CB 16.928 16.928 18.188 -1.260 RESID 71 (A): H 8.123 8.123 7.265 0.858 RESID 72 (M): N 118.587 118.587 113.663 4.924 RESID 72 (M): HA 3.644 3.644 4.382 -0.738 RESID 72 (M): CA 57.019 57.019 58.176 -1.157 RESID 72 (M): CB 30.002 30.002 32.879 -2.877 RESID 72 (M): H 8.303 8.303 7.686 0.617 RESID 73 (D): N 116.865 116.865 120.886 -4.021 RESID 73 (D): HA 4.319 4.319 4.492 -0.173 RESID 73 (D): CB 37.919 37.919 40.986 -3.067 RESID 73 (D): H 7.696 7.696 7.775 -0.079 RESID 74 (A): N 118.013 118.013 118.213 -0.200 RESID 74 (A): HA 4.112 4.112 4.489 -0.377 RESID 74 (A): CA 51.058 51.058 52.908 -1.850 RESID 74 (A): CB 17.366 17.366 20.503 -3.137 RESID 74 (A): H 7.298 7.298 7.478 -0.180 RESID 75 (M): N 112.292 112.292 115.566 -3.274 RESID 75 (M): HA 4.729 4.729 4.595 0.134 RESID 75 (M): CA 50.438 50.438 54.375 -3.937 RESID 75 (M): H 8.041 8.041 7.563 0.478 RESID 76 (D): N 119.960 119.960 120.935 -0.975 RESID 76 (D): HA 4.390 4.390 4.407 -0.017 RESID 76 (D): CA 54.835 54.835 56.248 -1.413 RESID 76 (D): CB 38.427 38.427 40.938 -2.511 RESID 76 (D): H 7.800 7.800 7.604 0.196 RESID 77 (G): N 117.720 117.720 114.463 3.257 RESID 77 (G): CA 42.772 42.772 45.419 -2.647 RESID 77 (G): H 8.604 8.604 8.328 0.276 RESID 78 (A): N 123.735 123.735 122.257 1.478 RESID 78 (A): HA 4.303 4.303 4.485 -0.182 RESID 78 (A): CA 49.091 49.091 52.115 -3.024 RESID 78 (A): CB 17.192 17.192 20.403 -3.211 RESID 78 (A): H 7.912 7.912 7.699 0.213 RESID 79 (V): N 118.725 118.725 115.186 3.539 RESID 79 (V): HA 4.627 4.627 4.248 0.379 RESID 79 (V): CB 29.698 29.698 33.607 -3.909 RESID 79 (V): H 8.068 8.068 8.227 -0.159 RESID 80 (L): N 129.443 129.443 119.101 10.342 RESID 80 (L): HA 4.550 4.550 4.860 -0.310 RESID 80 (L): CB 42.418 42.418 43.773 -1.355 RESID 80 (L): H 8.889 8.889 7.943 0.946 RESID 81 (D): N 129.558 129.558 118.796 10.762 RESID 81 (D): HA 4.227 4.227 4.824 -0.597 RESID 81 (D): CA 52.030 52.030 55.080 -3.050 RESID 81 (D): CB 37.032 37.032 42.313 -5.281 RESID 81 (D): H 9.425 9.425 8.427 0.998 RESID 82 (G): N 100.653 100.653 107.800 -7.147 RESID 82 (G): CA 42.597 42.597 45.620 -3.023 RESID 82 (G): H 8.005 8.005 8.456 -0.451 RESID 83 (R): N 120.115 120.115 119.211 0.904 RESID 83 (R): HA 4.543 4.543 4.801 -0.258 RESID 83 (R): CA 51.375 51.375 55.027 -3.652 RESID 83 (R): CB 30.333 30.333 31.861 -1.528 RESID 83 (R): H 7.494 7.494 7.865 -0.371 RESID 84 (E): N 121.248 121.248 118.436 2.812 RESID 84 (E): HA 4.301 4.301 5.215 -0.914 RESID 84 (E): CA 53.137 53.137 55.109 -1.972 RESID 84 (E): CB 26.935 26.935 33.994 -7.059 RESID 84 (E): H 8.349 8.349 8.366 -0.017 RESID 85 (L): N 128.085 128.085 118.064 10.021 RESID 85 (L): HA 4.557 4.557 4.770 -0.213 RESID 85 (L): CB 40.575 40.575 46.009 -5.434 RESID 85 (L): H 9.361 9.361 8.045 1.316 RESID 86 (R): N 121.116 121.116 119.318 1.798 RESID 86 (R): HA 5.165 5.165 4.986 0.179 RESID 86 (R): CA 51.312 51.312 53.938 -2.626 RESID 86 (R): CB 29.376 29.376 34.732 -5.356 RESID 86 (R): H 7.484 7.484 8.567 -1.083 RESID 87 (V): N 126.175 126.175 122.100 4.075 RESID 87 (V): HA 5.013 5.013 4.832 0.181 RESID 87 (V): CA 58.310 58.310 61.103 -2.793 RESID 87 (V): CB 31.333 31.333 35.320 -3.987 RESID 87 (V): H 9.376 9.376 8.115 1.261 RESID 88 (Q): N 122.141 122.141 123.395 -1.254 RESID 88 (Q): HA 4.979 4.979 4.573 0.406 RESID 88 (Q): CA 50.631 50.631 53.703 -3.072 RESID 88 (Q): CB 30.515 30.515 31.380 -0.865 RESID 88 (Q): H 8.496 8.496 8.808 -0.312 RESID 89 (M): N 121.805 121.805 119.194 2.611 RESID 89 (M): HA 4.597 4.597 4.377 0.220 RESID 89 (M): CB 28.654 28.654 32.004 -3.350 RESID 89 (M): H 8.738 8.738 8.645 0.093 RESID 90 (A): N 127.625 127.625 124.853 2.772 RESID 90 (A): HA 4.595 4.595 4.813 -0.218 RESID 90 (A): CB 16.432 16.432 21.252 -4.820 RESID 90 (A): H 8.643 8.643 8.060 0.583 RESID 91 (R): HA 4.200 4.200 4.597 -0.397 RESID 91 (R): CA 54.040 54.040 55.560 -1.520 RESID 91 (R): CB 28.411 28.411 30.746 -2.335 RESID 91 (R): H 10.211 10.211 8.580 1.631 RESID 92 (Y): N 120.061 120.061 117.092 2.969 RESID 92 (Y): CB 36.766 36.766 37.678 -0.912 RESID 92 (Y): H 8.170 8.170 8.357 -0.187 RESID 93 (G): N 109.723 109.723 106.365 3.358 RESID 93 (G): CA 41.898 41.898 45.523 -3.625 RESID 93 (G): H 8.318 8.318 8.599 -0.281 RESID 94 (R): N 120.983 120.983 118.200 2.783 RESID 94 (R): HA 4.207 4.207 4.598 -0.391 RESID 94 (R): CB 28.149 28.149 30.278 -2.129 RESID 94 (R): H 8.049 8.049 7.649 0.400 RESID 97 (D): N 119.731 119.731 117.166 2.565 RESID 97 (D): HA 4.504 4.504 4.828 -0.324 RESID 97 (D): CB 38.288 38.288 43.835 -5.547 RESID 97 (D): H 8.189 8.189 7.525 0.664 RESID 98 (S): N 115.957 115.957 113.715 2.242 RESID 98 (S): HA 4.292 4.292 4.521 -0.229 RESID 98 (S): CA 55.578 55.578 57.816 -2.238 RESID 98 (S): H 8.071 8.071 8.233 -0.162 RESID 99 (H): CB 26.829 26.829 27.868 -1.039 RESID 100 (H): CB 26.620 26.620 30.419 -3.799 RESID 100 (H): H 8.293 8.293 7.751 0.542 N HA C CA CB H RESID 3 (Y): 3.642 0.393 ----- ----- -0.307 0.195 RESID 4 (G): 2.513 ----- ----- -1.974 ----- 0.436 RESID 5 (R): -1.137 0.390 ----- ----- ----- -0.412 RESID 8 (P): ----- -0.204 ----- -3.172 -1.877 ----- RESID 9 (D): -1.777 -0.263 ----- ----- -4.674 0.779 RESID 10 (V): 3.048 0.028 ----- -3.590 -1.399 -0.116 RESID 11 (E): 3.878 -0.507 ----- -0.787 -4.311 0.317 RESID 12 (G): -1.295 ----- ----- -3.441 ----- 0.272 RESID 13 (M): -1.243 ----- ----- ----- -3.868 -0.036 RESID 14 (T): 1.944 0.301 ----- ----- -1.887 0.424 RESID 15 (S): 9.315 0.997 ----- -2.043 -0.275 1.183 RESID 16 (L): 0.477 0.544 ----- ----- -1.491 1.876 RESID 17 (K): -2.590 -0.777 ----- ----- -1.506 0.957 RESID 18 (V): 9.374 0.107 ----- ----- -4.305 1.349 RESID 19 (D): 1.568 0.260 ----- -1.709 -1.266 0.359 RESID 20 (N): -2.602 0.222 ----- ----- -3.749 -0.339 RESID 21 (L): 1.974 -0.063 ----- ----- -2.118 -0.336 RESID 22 (T): 1.769 -0.100 ----- -2.891 -2.932 0.480 RESID 23 (Y): 3.588 -0.516 ----- -2.537 -3.744 -0.232 RESID 24 (R): -2.664 -0.005 ----- -2.389 -3.262 0.137 RESID 25 (T): 2.500 -0.168 ----- -2.047 -4.267 -0.160 RESID 26 (S): 9.084 -0.029 ----- -2.666 -3.825 0.484 RESID 27 (P): ----- -0.342 ----- -2.295 ----- ----- RESID 28 (D): -1.215 -0.267 ----- -2.541 -2.865 -0.598 RESID 29 (T): 0.600 -0.230 ----- -3.793 -3.345 0.351 RESID 30 (L): -2.510 -0.220 ----- -2.832 -1.865 -0.720 RESID 31 (R): 0.085 -0.413 ----- -1.017 ----- 0.724 RESID 32 (R): -2.635 -0.214 ----- -2.587 -2.756 0.251 RESID 33 (V): -4.476 0.142 ----- -4.448 -2.775 -0.784 RESID 34 (F): 1.327 -0.429 ----- ----- -4.308 0.138 RESID 35 (E): -2.831 0.611 ----- -4.471 -3.601 0.543 RESID 36 (K): -0.494 -0.265 ----- -3.410 -2.803 -1.125 RESID 37 (Y): -3.727 -0.171 ----- -2.865 -2.736 -0.168 RESID 38 (G): 1.125 ----- ----- -3.178 ----- -0.243 RESID 39 (R): -6.039 0.002 ----- -2.090 ----- -0.415 RESID 40 (V): 9.765 0.993 ----- -4.086 -0.629 0.302 RESID 41 (G): 7.280 ----- ----- -3.150 ----- 0.729 RESID 42 (D): -4.574 -0.287 ----- ----- -2.972 -0.452 RESID 43 (V): 1.321 0.344 ----- ----- -1.918 -1.047 RESID 44 (Y): -1.701 0.346 ----- -5.123 ----- 1.152 RESID 45 (I): 8.463 0.056 ----- ----- -3.902 0.928 RESID 46 (P): ----- -0.669 ----- -3.762 ----- ----- RESID 47 (R): 3.577 0.715 ----- ----- -0.322 0.737 RESID 48 (D): 5.944 -0.498 ----- -1.276 -3.512 0.561 RESID 49 (R): 8.265 -0.577 ----- -0.921 -3.327 0.346 RESID 50 (Y): -0.016 -0.205 ----- ----- -4.226 0.538 RESID 51 (T): 1.106 -0.254 ----- -2.673 -3.023 1.405 RESID 52 (K): -6.818 0.031 ----- -3.269 ----- -0.373 RESID 53 (E): 5.182 -0.117 ----- -2.419 ----- -1.014 RESID 54 (S): -2.027 -0.142 ----- ----- -1.457 -0.388 RESID 55 (R): 1.501 0.085 ----- -1.580 -0.942 0.338 RESID 56 (G): -0.611 ----- ----- -3.013 ----- 0.619 RESID 57 (F): -0.850 0.760 ----- -3.675 -0.318 -0.132 RESID 58 (A): -1.950 0.592 ----- -4.859 1.686 0.645 RESID 59 (F): -4.861 0.543 ----- -2.662 ----- 0.299 RESID 60 (V): -2.725 0.237 ----- -4.267 -1.854 0.729 RESID 61 (R): -0.820 0.348 ----- -4.291 -3.827 0.309 RESID 62 (F): -1.626 0.348 ----- -3.504 -0.989 0.838 RESID 63 (H): 3.263 -0.556 ----- 1.041 -4.834 -1.144 RESID 64 (D): 0.362 0.035 ----- -3.443 -2.755 0.997 RESID 65 (K): 5.082 -0.077 ----- -3.113 -2.430 -0.025 RESID 66 (R): 0.834 -0.095 ----- ----- -2.321 0.101 RESID 67 (D): -0.847 -0.518 ----- -3.130 ----- -1.445 RESID 68 (A): -3.282 -0.669 ----- -3.132 -3.245 -0.970 RESID 69 (E): -1.127 -0.368 ----- -2.084 -2.916 -0.309 RESID 70 (D): 0.738 -0.261 ----- -2.598 -3.182 0.330 RESID 71 (A): 0.895 -0.709 ----- -3.253 -1.260 0.858 RESID 72 (M): 4.924 -0.738 ----- -1.157 -2.877 0.617 RESID 73 (D): -4.021 -0.173 ----- ----- -3.067 -0.079 RESID 74 (A): -0.200 -0.377 ----- -1.850 -3.137 -0.180 RESID 75 (M): -3.274 0.134 ----- -3.937 ----- 0.478 RESID 76 (D): -0.975 -0.017 ----- -1.413 -2.511 0.196 RESID 77 (G): 3.257 ----- ----- -2.647 ----- 0.276 RESID 78 (A): 1.478 -0.182 ----- -3.024 -3.211 0.213 RESID 79 (V): 3.539 0.379 ----- ----- -3.909 -0.159 RESID 80 (L): 10.342 -0.310 ----- ----- -1.355 0.946 RESID 81 (D): 10.762 -0.597 ----- -3.050 -5.281 0.998 RESID 82 (G): -7.147 ----- ----- -3.023 ----- -0.451 RESID 83 (R): 0.904 -0.258 ----- -3.652 -1.528 -0.371 RESID 84 (E): 2.812 -0.914 ----- -1.972 -7.059 -0.017 RESID 85 (L): 10.021 -0.213 ----- ----- -5.434 1.316 RESID 86 (R): 1.798 0.179 ----- -2.626 -5.356 -1.083 RESID 87 (V): 4.075 0.181 ----- -2.793 -3.987 1.261 RESID 88 (Q): -1.254 0.406 ----- -3.072 -0.865 -0.312 RESID 89 (M): 2.611 0.220 ----- ----- -3.350 0.093 RESID 90 (A): 2.772 -0.218 ----- ----- -4.820 0.583 RESID 91 (R): ----- -0.397 ----- -1.520 -2.335 1.631 RESID 92 (Y): 2.969 ----- ----- ----- -0.912 -0.187 RESID 93 (G): 3.358 ----- ----- -3.625 ----- -0.281 RESID 94 (R): 2.783 -0.391 ----- ----- -2.129 0.400 RESID 97 (D): 2.565 -0.324 ----- ----- -5.547 0.664 RESID 98 (S): 2.242 -0.229 ----- -2.238 ----- -0.162 RESID 99 (H): ----- ----- ----- ----- -1.039 ----- RESID 100 (H): ----- ----- ----- ----- -3.799 0.542 DATA CS_STAT_INFO N RMS: 4.147 ppm Count: 89 Average Difference: -1.182 +/- 3.997 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 99 Average Difference: 0.043 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.960 ppm Count: 66 Average Difference: 2.766 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 3.176 ppm Count: 75 Average Difference: 2.796 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 91 Average Difference: -0.196 +/- 0.663 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.424 116.424 115.913 0.511 RESID 2 (S): HA 4.388 4.388 4.433 -0.045 RESID 2 (S): CA 55.432 55.432 58.001 -2.569 RESID 2 (S): CB 60.935 60.935 63.865 -2.930 RESID 2 (S): H 8.112 8.112 8.522 -0.410 RESID 3 (Y): N 121.580 121.580 119.762 1.818 RESID 3 (Y): HA 4.637 4.637 4.837 -0.200 RESID 3 (Y): CB 35.822 35.822 39.816 -3.994 RESID 3 (Y): H 8.182 8.182 7.414 0.768 RESID 4 (G): N 109.681 109.681 108.508 1.173 RESID 4 (G): CA 42.434 42.434 45.082 -2.648 RESID 4 (G): H 8.361 8.361 8.351 0.010 RESID 5 (R): N 120.061 120.061 121.087 -1.026 RESID 5 (R): HA 4.579 4.579 4.316 0.263 RESID 5 (R): H 7.950 7.950 8.382 -0.432 RESID 8 (P): HA 4.276 4.276 4.433 -0.157 RESID 8 (P): CA 60.335 60.335 64.440 -4.105 RESID 8 (P): CB 28.836 28.836 31.480 -2.644 RESID 9 (D): N 117.712 117.712 115.270 2.442 RESID 9 (D): HA 4.547 4.547 4.584 -0.037 RESID 9 (D): CB 36.986 36.986 40.485 -3.499 RESID 9 (D): H 8.479 8.479 7.733 0.746 RESID 10 (V): N 118.590 118.590 121.646 -3.056 RESID 10 (V): HA 4.024 4.024 3.649 0.375 RESID 10 (V): CA 60.015 60.015 65.195 -5.180 RESID 10 (V): CB 28.938 28.938 32.132 -3.194 RESID 10 (V): H 7.627 7.627 7.222 0.405 RESID 11 (E): N 122.294 122.294 116.257 6.037 RESID 11 (E): HA 4.043 4.043 4.218 -0.175 RESID 11 (E): CA 55.341 55.341 57.176 -1.835 RESID 11 (E): CB 26.350 26.350 28.812 -2.462 RESID 11 (E): H 8.507 8.507 8.148 0.359 RESID 12 (G): N 107.496 107.496 108.128 -0.632 RESID 12 (G): CA 42.239 42.239 45.087 -2.849 RESID 12 (G): H 8.063 8.063 8.193 -0.130 RESID 13 (M): N 118.513 118.513 118.217 0.296 RESID 13 (M): CB 30.961 30.961 35.916 -4.955 RESID 13 (M): H 7.462 7.462 7.458 0.004 RESID 14 (T): N 119.367 119.367 115.009 4.358 RESID 14 (T): HA 4.524 4.524 4.097 0.427 RESID 14 (T): CB 67.348 67.348 69.123 -1.775 RESID 14 (T): H 9.031 9.031 8.841 0.191 RESID 15 (S): N 123.278 123.278 113.776 9.502 RESID 15 (S): HA 5.230 5.230 4.225 1.005 RESID 15 (S): CA 56.244 56.244 58.267 -2.023 RESID 15 (S): CB 61.823 61.823 62.391 -0.568 RESID 15 (S): H 9.223 9.223 8.560 0.663 RESID 16 (L): N 123.351 123.351 122.847 0.504 RESID 16 (L): HA 5.027 5.027 4.413 0.614 RESID 16 (L): CB 40.969 40.969 42.071 -1.102 RESID 16 (L): H 9.396 9.396 7.608 1.788 RESID 17 (K): N 124.202 124.202 126.495 -2.293 RESID 17 (K): HA 4.610 4.610 5.368 -0.758 RESID 17 (K): CB 32.081 32.081 33.823 -1.742 RESID 17 (K): H 9.263 9.263 8.508 0.755 RESID 18 (V): N 130.111 130.111 119.442 10.669 RESID 18 (V): HA 4.755 4.755 4.631 0.124 RESID 18 (V): CB 30.590 30.590 35.338 -4.748 RESID 18 (V): H 9.247 9.247 7.883 1.364 RESID 19 (D): N 125.168 125.168 124.322 0.846 RESID 19 (D): HA 5.220 5.220 4.871 0.349 RESID 19 (D): CA 50.511 50.511 52.304 -1.793 RESID 19 (D): CB 42.315 42.315 44.433 -2.118 RESID 19 (D): H 9.269 9.269 8.830 0.439 RESID 20 (N): N 112.069 112.069 113.917 -1.848 RESID 20 (N): HA 4.533 4.533 4.389 0.144 RESID 20 (N): CB 34.471 34.471 38.554 -4.083 RESID 20 (N): H 8.434 8.434 8.651 -0.217 RESID 21 (L): N 115.213 115.213 113.395 1.818 RESID 21 (L): HA 4.361 4.361 4.371 -0.010 RESID 21 (L): CB 40.669 40.669 42.064 -1.395 RESID 21 (L): H 7.446 7.446 7.670 -0.224 RESID 22 (T): N 111.646 111.646 109.601 2.045 RESID 22 (T): HA 4.358 4.358 4.498 -0.140 RESID 22 (T): CA 57.847 57.847 60.467 -2.620 RESID 22 (T): CB 67.874 67.874 70.883 -3.010 RESID 22 (T): H 8.341 8.341 7.749 0.592 RESID 23 (Y): N 121.961 121.961 117.012 4.949 RESID 23 (Y): HA 4.332 4.332 4.527 -0.195 RESID 23 (Y): CA 56.013 56.013 58.455 -2.442 RESID 23 (Y): CB 34.030 34.030 37.295 -3.265 RESID 23 (Y): H 8.574 8.574 8.930 -0.356 RESID 24 (R): N 115.017 115.017 115.723 -0.706 RESID 24 (R): HA 4.243 4.243 4.502 -0.259 RESID 24 (R): CA 52.918 52.918 54.753 -1.835 RESID 24 (R): CB 27.167 27.167 31.819 -4.652 RESID 24 (R): H 7.306 7.306 7.428 -0.122 RESID 25 (T): N 119.202 119.202 117.813 1.389 RESID 25 (T): HA 4.028 4.028 4.144 -0.116 RESID 25 (T): CA 62.017 62.017 64.544 -2.527 RESID 25 (T): CB 65.531 65.531 69.457 -3.926 RESID 25 (T): H 7.336 7.336 7.465 -0.129 RESID 26 (S): N 124.278 124.278 116.576 7.702 RESID 26 (S): HA 4.844 4.844 4.966 -0.122 RESID 26 (S): CA 52.638 52.638 55.131 -2.493 RESID 26 (S): CB 61.560 61.560 65.031 -3.471 RESID 26 (S): H 8.341 8.341 7.909 0.432 RESID 27 (P): HA 4.013 4.013 4.378 -0.365 RESID 27 (P): CA 62.775 62.775 64.954 -2.179 RESID 28 (D): N 115.653 115.653 116.986 -1.333 RESID 28 (D): HA 4.374 4.374 4.619 -0.245 RESID 28 (D): CA 54.447 54.447 56.986 -2.539 RESID 28 (D): CB 38.036 38.036 41.016 -2.980 RESID 28 (D): H 8.012 8.012 8.669 -0.657 RESID 29 (T): N 118.138 118.138 117.139 0.999 RESID 29 (T): HA 3.902 3.902 4.125 -0.223 RESID 29 (T): CA 62.742 62.742 66.268 -3.526 RESID 29 (T): CB 65.388 65.388 68.683 -3.295 RESID 29 (T): H 7.772 7.772 7.423 0.349 RESID 30 (L): N 118.852 118.852 121.466 -2.614 RESID 30 (L): HA 4.048 4.048 4.274 -0.226 RESID 30 (L): CA 54.961 54.961 57.803 -2.842 RESID 30 (L): CB 39.534 39.534 41.357 -1.823 RESID 30 (L): H 7.434 7.434 7.935 -0.501 RESID 31 (R): N 119.106 119.106 119.082 0.024 RESID 31 (R): HA 3.628 3.628 4.059 -0.431 RESID 31 (R): CA 57.985 57.985 58.985 -1.000 RESID 31 (R): H 8.563 8.563 7.785 0.778 RESID 32 (R): N 115.807 115.807 118.596 -2.789 RESID 32 (R): HA 4.056 4.056 4.283 -0.227 RESID 32 (R): CA 56.295 56.295 58.898 -2.603 RESID 32 (R): CB 27.358 27.358 30.204 -2.846 RESID 32 (R): H 7.780 7.780 7.522 0.258 RESID 33 (V): N 115.238 115.238 119.574 -4.336 RESID 33 (V): HA 3.909 3.909 3.767 0.142 RESID 33 (V): CA 62.241 62.241 66.470 -4.229 RESID 33 (V): CB 29.263 29.263 31.803 -2.540 RESID 33 (V): H 7.778 7.778 8.598 -0.820 RESID 34 (F): N 116.326 116.326 115.137 1.189 RESID 34 (F): HA 4.502 4.502 4.932 -0.430 RESID 34 (F): CB 36.139 36.139 40.336 -4.197 RESID 34 (F): H 8.256 8.256 8.147 0.109 RESID 35 (E): N 119.225 119.225 122.051 -2.826 RESID 35 (E): HA 5.062 5.062 4.455 0.607 RESID 35 (E): CA 54.671 54.671 59.141 -4.470 RESID 35 (E): CB 25.902 25.902 29.508 -3.606 RESID 35 (E): H 8.619 8.619 8.086 0.533 RESID 36 (K): N 118.414 118.414 118.903 -0.489 RESID 36 (K): HA 3.886 3.886 4.159 -0.273 RESID 36 (K): CA 55.130 55.130 58.562 -3.432 RESID 36 (K): CB 28.962 28.962 31.773 -2.811 RESID 36 (K): H 6.870 6.870 8.010 -1.140 RESID 37 (Y): N 115.035 115.035 118.792 -3.757 RESID 37 (Y): HA 4.310 4.310 4.469 -0.159 RESID 37 (Y): CA 55.763 55.763 58.692 -2.929 RESID 37 (Y): CB 36.453 36.453 39.163 -2.710 RESID 37 (Y): H 7.619 7.619 7.809 -0.190 RESID 38 (G): N 104.721 104.721 103.386 1.335 RESID 38 (G): CA 41.382 41.382 44.565 -3.183 RESID 38 (G): H 7.363 7.363 7.599 -0.236 RESID 39 (R): N 115.782 115.782 121.315 -5.533 RESID 39 (R): HA 4.378 4.378 4.372 0.006 RESID 39 (R): CA 54.444 54.444 56.568 -2.124 RESID 39 (R): H 7.996 7.996 8.492 -0.496 RESID 40 (V): N 130.211 130.211 120.778 9.433 RESID 40 (V): HA 3.646 3.646 2.719 0.927 RESID 40 (V): CA 59.296 59.296 63.291 -3.995 RESID 40 (V): CB 30.160 30.160 31.171 -1.011 RESID 40 (V): H 8.862 8.862 8.567 0.295 RESID 41 (G): N 115.326 115.326 107.284 8.042 RESID 41 (G): CA 42.700 42.700 45.793 -3.093 RESID 41 (G): H 9.073 9.073 8.277 0.796 RESID 42 (D): N 115.706 115.706 119.484 -3.778 RESID 42 (D): HA 4.693 4.693 4.911 -0.218 RESID 42 (D): CB 41.207 41.207 44.214 -3.007 RESID 42 (D): H 7.353 7.353 7.957 -0.604 RESID 43 (V): N 122.699 122.699 120.745 1.954 RESID 43 (V): HA 4.691 4.691 4.325 0.366 RESID 43 (V): CB 31.847 31.847 34.261 -2.414 RESID 43 (V): H 7.451 7.451 8.526 -1.075 RESID 44 (Y): N 126.254 126.254 127.297 -1.043 RESID 44 (Y): HA 5.095 5.095 4.599 0.496 RESID 44 (Y): CA 52.512 52.512 56.780 -4.268 RESID 44 (Y): H 9.156 9.156 7.526 1.630 RESID 45 (I): N 129.723 129.723 122.283 7.440 RESID 45 (I): HA 4.280 4.280 4.212 0.068 RESID 45 (I): CB 35.778 35.778 40.176 -4.398 RESID 45 (I): H 8.201 8.201 7.578 0.623 RESID 46 (P): HA 3.705 3.705 3.846 -0.141 RESID 46 (P): CA 59.668 59.668 63.148 -3.480 RESID 47 (R): N 119.862 119.862 116.947 2.915 RESID 47 (R): HA 4.642 4.642 3.852 0.790 RESID 47 (R): CB 29.579 29.579 28.454 1.125 RESID 47 (R): H 8.340 8.340 7.980 0.360 RESID 48 (D): N 123.986 123.986 120.618 3.368 RESID 48 (D): HA 4.380 4.380 4.688 -0.308 RESID 48 (D): CA 52.101 52.101 52.724 -0.623 RESID 48 (D): CB 40.610 40.610 42.187 -1.577 RESID 48 (D): H 8.681 8.681 8.188 0.493 RESID 49 (R): N 126.275 126.275 124.314 1.961 RESID 49 (R): HA 3.812 3.812 3.981 -0.169 RESID 49 (R): CA 55.307 55.307 57.234 -1.927 RESID 49 (R): CB 27.169 27.169 28.382 -1.213 RESID 49 (R): H 8.738 8.738 8.623 0.115 RESID 50 (Y): N 117.791 117.791 115.926 1.865 RESID 50 (Y): HA 4.596 4.596 4.777 -0.181 RESID 50 (Y): CB 35.574 35.574 40.119 -4.545 RESID 50 (Y): H 8.523 8.523 8.183 0.340 RESID 51 (T): N 110.505 110.505 110.814 -0.309 RESID 51 (T): HA 4.235 4.235 4.511 -0.277 RESID 51 (T): CA 59.228 59.228 62.216 -2.988 RESID 51 (T): CB 67.318 67.318 71.437 -4.119 RESID 51 (T): H 9.066 9.066 8.022 1.044 RESID 52 (K): N 113.729 113.729 121.259 -7.530 RESID 52 (K): HA 3.931 3.931 3.916 0.015 RESID 52 (K): CA 54.646 54.646 57.874 -3.228 RESID 52 (K): H 7.860 7.860 8.425 -0.565 RESID 53 (E): N 119.127 119.127 114.414 4.713 RESID 53 (E): HA 4.340 4.340 4.458 -0.118 RESID 53 (E): CA 53.567 53.567 55.935 -2.368 RESID 53 (E): H 7.721 7.721 8.165 -0.444 RESID 54 (S): N 116.299 116.299 117.239 -0.940 RESID 54 (S): HA 4.333 4.333 4.564 -0.231 RESID 54 (S): CB 61.019 61.019 62.324 -1.305 RESID 54 (S): H 8.654 8.654 8.393 0.261 RESID 55 (R): N 121.221 121.221 122.104 -0.883 RESID 55 (R): HA 4.133 4.133 4.005 0.128 RESID 55 (R): CA 55.375 55.375 57.539 -2.164 RESID 55 (R): CB 28.161 28.161 30.007 -1.846 RESID 55 (R): H 8.012 8.012 7.231 0.781 RESID 56 (G): N 106.752 106.752 105.622 1.130 RESID 56 (G): CA 42.905 42.905 45.699 -2.794 RESID 56 (G): H 8.405 8.405 8.675 -0.270 RESID 57 (F): N 112.983 112.983 115.506 -2.523 RESID 57 (F): HA 5.596 5.596 4.699 0.897 RESID 57 (F): CA 51.481 51.481 55.921 -4.440 RESID 57 (F): CB 39.229 39.229 40.144 -0.915 RESID 57 (F): H 6.914 6.914 7.290 -0.376 RESID 58 (A): N 118.236 118.236 119.728 -1.492 RESID 58 (A): HA 4.767 4.767 4.187 0.580 RESID 58 (A): CA 46.720 46.720 51.188 -4.468 RESID 58 (A): CB 23.251 23.251 21.953 1.298 RESID 58 (A): H 8.821 8.821 8.088 0.733 RESID 59 (F): N 115.842 115.842 119.050 -3.208 RESID 59 (F): HA 5.701 5.701 5.043 0.658 RESID 59 (F): CA 53.534 53.534 55.852 -2.318 RESID 59 (F): H 8.991 8.991 8.418 0.573 RESID 60 (V): N 122.916 122.916 123.808 -0.892 RESID 60 (V): HA 4.254 4.254 4.082 0.172 RESID 60 (V): CA 58.598 58.598 63.004 -4.406 RESID 60 (V): CB 30.714 30.714 32.545 -1.831 RESID 60 (V): H 8.625 8.625 7.711 0.914 RESID 61 (R): N 124.385 124.385 124.555 -0.170 RESID 61 (R): HA 5.411 5.411 4.965 0.446 RESID 61 (R): CA 50.673 50.673 55.079 -4.406 RESID 61 (R): CB 29.124 29.124 32.865 -3.741 RESID 61 (R): H 8.780 8.780 8.506 0.274 RESID 62 (F): N 122.679 122.679 124.342 -1.663 RESID 62 (F): HA 4.851 4.851 4.347 0.504 RESID 62 (F): CA 54.520 54.520 58.485 -3.965 RESID 62 (F): CB 39.441 39.441 40.454 -1.013 RESID 62 (F): H 9.251 9.251 8.374 0.877 RESID 63 (H): N 119.799 119.799 114.324 5.475 RESID 63 (H): HA 4.359 4.359 4.910 -0.551 RESID 63 (H): CA 56.936 56.936 55.830 1.106 RESID 63 (H): CB 27.011 27.011 32.015 -5.004 RESID 63 (H): H 8.022 8.022 9.052 -1.030 RESID 64 (D): N 119.751 119.751 119.246 0.505 RESID 64 (D): HA 5.055 5.055 5.119 -0.064 RESID 64 (D): CA 50.044 50.044 53.686 -3.642 RESID 64 (D): CB 40.993 40.993 43.957 -2.964 RESID 64 (D): H 9.140 9.140 8.069 1.071 RESID 65 (K): N 127.656 127.656 123.732 3.924 RESID 65 (K): HA 3.840 3.840 3.943 -0.103 RESID 65 (K): CA 56.957 56.957 59.836 -2.879 RESID 65 (K): CB 30.072 30.072 32.167 -2.095 RESID 65 (K): H 8.779 8.779 8.919 -0.140 RESID 66 (R): N 118.552 118.552 118.826 -0.274 RESID 66 (R): HA 4.068 4.068 4.183 -0.115 RESID 66 (R): CB 26.514 26.514 29.054 -2.540 RESID 66 (R): H 8.598 8.598 8.432 0.166 RESID 67 (D): N 119.596 119.596 120.544 -0.948 RESID 67 (D): HA 4.203 4.203 4.714 -0.511 RESID 67 (D): CA 53.955 53.955 57.111 -3.156 RESID 67 (D): H 7.079 7.079 8.509 -1.430 RESID 68 (A): N 119.561 119.561 122.968 -3.407 RESID 68 (A): HA 2.896 2.896 3.572 -0.676 RESID 68 (A): CA 51.522 51.522 54.715 -3.193 RESID 68 (A): CB 15.355 15.355 18.607 -3.252 RESID 68 (A): H 6.810 6.810 8.004 -1.194 RESID 69 (E): N 117.453 117.453 118.782 -1.329 RESID 69 (E): HA 3.648 3.648 3.975 -0.327 RESID 69 (E): CA 56.927 56.927 59.231 -2.304 RESID 69 (E): CB 26.724 26.724 29.586 -2.862 RESID 69 (E): H 8.008 8.008 8.345 -0.337 RESID 70 (D): N 120.370 120.370 119.592 0.778 RESID 70 (D): HA 4.268 4.268 4.504 -0.236 RESID 70 (D): CA 54.239 54.239 56.901 -2.662 RESID 70 (D): CB 37.290 37.290 40.383 -3.093 RESID 70 (D): H 8.008 8.008 7.692 0.316 RESID 71 (A): N 122.195 122.195 121.493 0.702 RESID 71 (A): HA 2.827 2.827 3.714 -0.887 RESID 71 (A): CA 51.472 51.472 54.666 -3.194 RESID 71 (A): CB 16.928 16.928 18.043 -1.115 RESID 71 (A): H 8.123 8.123 7.337 0.786 RESID 72 (M): N 118.587 118.587 113.735 4.852 RESID 72 (M): HA 3.644 3.644 4.385 -0.741 RESID 72 (M): CA 57.019 57.019 58.200 -1.181 RESID 72 (M): CB 30.002 30.002 32.900 -2.898 RESID 72 (M): H 8.303 8.303 7.745 0.558 RESID 73 (D): N 116.865 116.865 121.027 -4.162 RESID 73 (D): HA 4.319 4.319 4.478 -0.159 RESID 73 (D): CB 37.919 37.919 40.982 -3.063 RESID 73 (D): H 7.696 7.696 7.855 -0.159 RESID 74 (A): N 118.013 118.013 118.108 -0.095 RESID 74 (A): HA 4.112 4.112 4.508 -0.396 RESID 74 (A): CA 51.058 51.058 52.796 -1.738 RESID 74 (A): CB 17.366 17.366 20.672 -3.306 RESID 74 (A): H 7.298 7.298 7.439 -0.141 RESID 75 (M): N 112.292 112.292 114.899 -2.607 RESID 75 (M): HA 4.729 4.729 4.588 0.141 RESID 75 (M): CA 50.438 50.438 54.483 -4.045 RESID 75 (M): H 8.041 8.041 7.444 0.597 RESID 76 (D): N 119.960 119.960 121.095 -1.135 RESID 76 (D): HA 4.390 4.390 4.406 -0.016 RESID 76 (D): CA 54.835 54.835 56.239 -1.404 RESID 76 (D): CB 38.427 38.427 40.777 -2.350 RESID 76 (D): H 7.800 7.800 7.658 0.142 RESID 77 (G): N 117.720 117.720 114.628 3.092 RESID 77 (G): CA 42.772 42.772 45.387 -2.615 RESID 77 (G): H 8.604 8.604 8.512 0.092 RESID 78 (A): N 123.735 123.735 122.522 1.213 RESID 78 (A): HA 4.303 4.303 4.533 -0.230 RESID 78 (A): CA 49.091 49.091 51.762 -2.671 RESID 78 (A): CB 17.192 17.192 20.671 -3.479 RESID 78 (A): H 7.912 7.912 7.696 0.216 RESID 79 (V): N 118.725 118.725 115.627 3.098 RESID 79 (V): HA 4.627 4.627 4.675 -0.048 RESID 79 (V): CB 29.698 29.698 34.758 -5.060 RESID 79 (V): H 8.068 8.068 8.333 -0.265 RESID 80 (L): N 129.443 129.443 124.432 5.011 RESID 80 (L): HA 4.550 4.550 4.483 0.067 RESID 80 (L): CB 42.418 42.418 44.156 -1.738 RESID 80 (L): H 8.889 8.889 8.684 0.205 RESID 81 (D): N 129.558 129.558 117.653 11.905 RESID 81 (D): HA 4.227 4.227 4.642 -0.415 RESID 81 (D): CA 52.030 52.030 54.003 -1.973 RESID 81 (D): CB 37.032 37.032 42.108 -5.076 RESID 81 (D): H 9.425 9.425 8.024 1.401 RESID 82 (G): N 100.653 100.653 108.992 -8.339 RESID 82 (G): CA 42.597 42.597 44.893 -2.296 RESID 82 (G): H 8.005 8.005 8.219 -0.214 RESID 83 (R): N 120.115 120.115 120.836 -0.721 RESID 83 (R): HA 4.543 4.543 4.635 -0.092 RESID 83 (R): CA 51.375 51.375 54.908 -3.533 RESID 83 (R): CB 30.333 30.333 31.505 -1.172 RESID 83 (R): H 7.494 7.494 7.918 -0.424 RESID 84 (E): N 121.248 121.248 118.495 2.753 RESID 84 (E): HA 4.301 4.301 5.401 -1.100 RESID 84 (E): CA 53.137 53.137 55.239 -2.102 RESID 84 (E): CB 26.935 26.935 32.541 -5.606 RESID 84 (E): H 8.349 8.349 8.347 0.002 RESID 85 (L): N 128.085 128.085 117.571 10.514 RESID 85 (L): HA 4.557 4.557 4.824 -0.268 RESID 85 (L): CB 40.575 40.575 46.087 -5.512 RESID 85 (L): H 9.361 9.361 7.992 1.369 RESID 86 (R): N 121.116 121.116 118.663 2.453 RESID 86 (R): HA 5.165 5.165 4.917 0.248 RESID 86 (R): CA 51.312 51.312 54.774 -3.462 RESID 86 (R): CB 29.376 29.376 35.263 -5.887 RESID 86 (R): H 7.484 7.484 8.672 -1.188 RESID 87 (V): N 126.175 126.175 121.408 4.767 RESID 87 (V): HA 5.013 5.013 4.751 0.262 RESID 87 (V): CA 58.310 58.310 61.532 -3.222 RESID 87 (V): CB 31.333 31.333 35.044 -3.711 RESID 87 (V): H 9.376 9.376 8.186 1.190 RESID 88 (Q): N 122.141 122.141 123.301 -1.160 RESID 88 (Q): HA 4.979 4.979 4.565 0.414 RESID 88 (Q): CA 50.631 50.631 53.599 -2.968 RESID 88 (Q): CB 30.515 30.515 31.424 -0.909 RESID 88 (Q): H 8.496 8.496 8.775 -0.279 RESID 89 (M): N 121.805 121.805 119.547 2.258 RESID 89 (M): HA 4.597 4.597 4.464 0.133 RESID 89 (M): CB 28.654 28.654 32.841 -4.187 RESID 89 (M): H 8.738 8.738 8.628 0.110 RESID 90 (A): N 127.625 127.625 127.987 -0.362 RESID 90 (A): HA 4.595 4.595 4.346 0.249 RESID 90 (A): CB 16.432 16.432 19.730 -3.298 RESID 90 (A): H 8.643 8.643 8.212 0.431 RESID 91 (R): HA 4.200 4.200 4.316 -0.116 RESID 91 (R): CA 54.040 54.040 56.154 -2.115 RESID 91 (R): CB 28.411 28.411 30.078 -1.667 RESID 91 (R): H 10.211 10.211 8.768 1.443 RESID 92 (Y): N 120.061 120.061 119.573 0.488 RESID 92 (Y): CB 36.766 36.766 39.940 -3.174 RESID 92 (Y): H 8.170 8.170 7.618 0.552 RESID 93 (G): N 109.723 109.723 108.396 1.327 RESID 93 (G): CA 41.898 41.898 45.138 -3.240 RESID 93 (G): H 8.318 8.318 8.611 -0.293 RESID 94 (R): N 120.983 120.983 118.879 2.104 RESID 94 (R): HA 4.207 4.207 4.417 -0.210 RESID 94 (R): CB 28.149 28.149 29.626 -1.477 RESID 94 (R): H 8.049 8.049 7.780 0.269 RESID 97 (D): N 119.731 119.731 117.008 2.723 RESID 97 (D): HA 4.504 4.504 4.406 0.098 RESID 97 (D): CB 38.288 38.288 40.086 -1.798 RESID 97 (D): H 8.189 8.189 8.980 -0.791 RESID 98 (S): N 115.957 115.957 112.443 3.514 RESID 98 (S): HA 4.292 4.292 4.632 -0.340 RESID 98 (S): CA 55.578 55.578 59.116 -3.538 RESID 98 (S): H 8.071 8.071 8.466 -0.395 RESID 99 (H): CB 26.829 26.829 31.428 -4.599 RESID 100 (H): CB 26.620 26.620 30.626 -4.006 RESID 100 (H): H 8.293 8.293 7.807 0.486 N HA C CA CB H RESID 3 (Y): 1.818 -0.200 ----- ----- -3.994 0.768 RESID 4 (G): 1.173 ----- ----- -2.648 ----- 0.010 RESID 5 (R): -1.026 0.263 ----- ----- ----- -0.432 RESID 8 (P): ----- -0.157 ----- -4.105 -2.644 ----- RESID 9 (D): 2.442 -0.037 ----- ----- -3.499 0.746 RESID 10 (V): -3.056 0.375 ----- -5.180 -3.194 0.405 RESID 11 (E): 6.037 -0.175 ----- -1.835 -2.462 0.359 RESID 12 (G): -0.632 ----- ----- -2.849 ----- -0.130 RESID 13 (M): 0.296 ----- ----- ----- -4.955 0.004 RESID 14 (T): 4.358 0.427 ----- ----- -1.775 0.191 RESID 15 (S): 9.502 1.005 ----- -2.023 -0.568 0.663 RESID 16 (L): 0.504 0.614 ----- ----- -1.102 1.788 RESID 17 (K): -2.293 -0.758 ----- ----- -1.742 0.755 RESID 18 (V): 10.669 0.124 ----- ----- -4.748 1.364 RESID 19 (D): 0.846 0.349 ----- -1.793 -2.118 0.439 RESID 20 (N): -1.848 0.144 ----- ----- -4.083 -0.217 RESID 21 (L): 1.818 -0.010 ----- ----- -1.395 -0.224 RESID 22 (T): 2.045 -0.140 ----- -2.620 -3.010 0.592 RESID 23 (Y): 4.949 -0.195 ----- -2.442 -3.265 -0.356 RESID 24 (R): -0.706 -0.259 ----- -1.835 -4.652 -0.122 RESID 25 (T): 1.389 -0.116 ----- -2.527 -3.926 -0.129 RESID 26 (S): 7.702 -0.122 ----- -2.493 -3.471 0.432 RESID 27 (P): ----- -0.365 ----- -2.179 ----- ----- RESID 28 (D): -1.333 -0.245 ----- -2.539 -2.980 -0.657 RESID 29 (T): 0.999 -0.223 ----- -3.526 -3.295 0.349 RESID 30 (L): -2.614 -0.226 ----- -2.842 -1.823 -0.501 RESID 31 (R): 0.024 -0.431 ----- -1.000 ----- 0.778 RESID 32 (R): -2.789 -0.227 ----- -2.603 -2.846 0.258 RESID 33 (V): -4.336 0.142 ----- -4.229 -2.540 -0.820 RESID 34 (F): 1.189 -0.430 ----- ----- -4.197 0.109 RESID 35 (E): -2.826 0.607 ----- -4.470 -3.606 0.533 RESID 36 (K): -0.489 -0.273 ----- -3.432 -2.811 -1.140 RESID 37 (Y): -3.757 -0.159 ----- -2.929 -2.710 -0.190 RESID 38 (G): 1.335 ----- ----- -3.183 ----- -0.236 RESID 39 (R): -5.533 0.006 ----- -2.124 ----- -0.496 RESID 40 (V): 9.433 0.927 ----- -3.995 -1.011 0.295 RESID 41 (G): 8.042 ----- ----- -3.093 ----- 0.796 RESID 42 (D): -3.778 -0.218 ----- ----- -3.007 -0.604 RESID 43 (V): 1.954 0.366 ----- ----- -2.414 -1.075 RESID 44 (Y): -1.043 0.496 ----- -4.268 ----- 1.630 RESID 45 (I): 7.440 0.068 ----- ----- -4.398 0.623 RESID 46 (P): ----- -0.141 ----- -3.480 ----- ----- RESID 47 (R): 2.915 0.790 ----- ----- 1.125 0.360 RESID 48 (D): 3.368 -0.308 ----- -0.623 -1.577 0.493 RESID 49 (R): 1.961 -0.169 ----- -1.927 -1.213 0.115 RESID 50 (Y): 1.865 -0.181 ----- ----- -4.545 0.340 RESID 51 (T): -0.309 -0.277 ----- -2.988 -4.119 1.044 RESID 52 (K): -7.530 0.015 ----- -3.228 ----- -0.565 RESID 53 (E): 4.713 -0.118 ----- -2.368 ----- -0.444 RESID 54 (S): -0.940 -0.231 ----- ----- -1.305 0.261 RESID 55 (R): -0.883 0.128 ----- -2.164 -1.846 0.781 RESID 56 (G): 1.130 ----- ----- -2.794 ----- -0.270 RESID 57 (F): -2.523 0.897 ----- -4.440 -0.915 -0.376 RESID 58 (A): -1.492 0.580 ----- -4.468 1.298 0.733 RESID 59 (F): -3.208 0.658 ----- -2.318 ----- 0.573 RESID 60 (V): -0.892 0.172 ----- -4.406 -1.831 0.914 RESID 61 (R): -0.170 0.446 ----- -4.406 -3.741 0.274 RESID 62 (F): -1.663 0.504 ----- -3.965 -1.013 0.877 RESID 63 (H): 5.475 -0.551 ----- 1.106 -5.004 -1.030 RESID 64 (D): 0.505 -0.064 ----- -3.642 -2.964 1.071 RESID 65 (K): 3.924 -0.103 ----- -2.879 -2.095 -0.140 RESID 66 (R): -0.274 -0.115 ----- ----- -2.540 0.166 RESID 67 (D): -0.948 -0.511 ----- -3.156 ----- -1.430 RESID 68 (A): -3.407 -0.676 ----- -3.193 -3.252 -1.194 RESID 69 (E): -1.329 -0.327 ----- -2.304 -2.862 -0.337 RESID 70 (D): 0.778 -0.236 ----- -2.662 -3.093 0.316 RESID 71 (A): 0.702 -0.887 ----- -3.194 -1.115 0.786 RESID 72 (M): 4.852 -0.741 ----- -1.181 -2.898 0.558 RESID 73 (D): -4.162 -0.159 ----- ----- -3.063 -0.159 RESID 74 (A): -0.095 -0.396 ----- -1.738 -3.306 -0.141 RESID 75 (M): -2.607 0.141 ----- -4.045 ----- 0.597 RESID 76 (D): -1.135 -0.016 ----- -1.404 -2.350 0.142 RESID 77 (G): 3.092 ----- ----- -2.615 ----- 0.092 RESID 78 (A): 1.213 -0.230 ----- -2.671 -3.479 0.216 RESID 79 (V): 3.098 -0.048 ----- ----- -5.060 -0.265 RESID 80 (L): 5.011 0.067 ----- ----- -1.738 0.205 RESID 81 (D): 11.905 -0.415 ----- -1.973 -5.076 1.401 RESID 82 (G): -8.339 ----- ----- -2.296 ----- -0.214 RESID 83 (R): -0.721 -0.092 ----- -3.533 -1.172 -0.424 RESID 84 (E): 2.753 -1.100 ----- -2.102 -5.606 0.002 RESID 85 (L): 10.514 -0.268 ----- ----- -5.512 1.369 RESID 86 (R): 2.453 0.248 ----- -3.462 -5.887 -1.188 RESID 87 (V): 4.767 0.262 ----- -3.222 -3.711 1.190 RESID 88 (Q): -1.160 0.414 ----- -2.968 -0.909 -0.279 RESID 89 (M): 2.258 0.133 ----- ----- -4.187 0.110 RESID 90 (A): -0.362 0.249 ----- ----- -3.298 0.431 RESID 91 (R): ----- -0.116 ----- -2.115 -1.667 1.443 RESID 92 (Y): 0.488 ----- ----- ----- -3.174 0.552 RESID 93 (G): 1.327 ----- ----- -3.240 ----- -0.293 RESID 94 (R): 2.104 -0.210 ----- ----- -1.477 0.269 RESID 97 (D): 2.723 0.098 ----- ----- -1.798 -0.791 RESID 98 (S): 3.514 -0.340 ----- -3.538 ----- -0.395 RESID 99 (H): ----- ----- ----- ----- -4.599 ----- RESID 100 (H): ----- ----- ----- ----- -4.006 0.486 DATA CS_STAT_INFO N RMS: 3.943 ppm Count: 89 Average Difference: -1.053 +/- 3.822 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 99 Average Difference: 0.023 +/- 0.395 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: 3.018 ppm Count: 66 Average Difference: 2.832 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 3.195 ppm Count: 75 Average Difference: 2.850 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 91 Average Difference: -0.158 +/- 0.664 ppm