For BMRB entry 19704: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.249 4.486 RESID 2 (E): HA 5.038 5.038 5.187 -0.149 RESID 2 (E): C 174.236 174.236 175.547 -1.311 RESID 2 (E): CA 53.432 53.432 54.266 -0.834 RESID 2 (E): CB 30.992 30.992 32.815 -1.823 RESID 2 (E): H 8.870 8.870 8.258 0.612 RESID 3 (C): N 120.495 120.495 120.510 -0.015 RESID 3 (C): HA 5.051 5.051 5.087 -0.036 RESID 3 (C): C 174.727 174.727 174.751 -0.024 RESID 3 (C): CA 50.417 50.417 57.743 -7.326 RESID 3 (C): CB 39.929 39.929 30.407 9.522 RESID 3 (C): H 8.664 8.664 8.935 -0.271 RESID 4 (H): N 120.439 120.439 124.400 -3.961 RESID 4 (H): HA 5.171 5.171 4.671 0.500 RESID 4 (H): C 175.445 175.445 175.450 -0.005 RESID 4 (H): CA 57.135 57.135 57.956 -0.821 RESID 4 (H): CB 27.353 27.353 30.713 -3.361 RESID 4 (H): H 9.647 9.647 9.311 0.336 RESID 5 (N): N 116.539 116.539 119.228 -2.689 RESID 5 (N): HA 4.798 4.798 4.910 -0.112 RESID 5 (N): C 173.159 173.159 175.700 -2.541 RESID 5 (N): CA 51.110 51.110 52.206 -1.096 RESID 5 (N): CB 37.952 37.952 40.328 -2.376 RESID 5 (N): H 8.284 8.284 7.920 0.364 RESID 6 (Q): N 126.434 126.434 118.732 7.702 RESID 6 (Q): HA 4.508 4.508 4.298 0.210 RESID 6 (Q): C 173.856 173.856 175.391 -1.535 RESID 6 (Q): CA 54.973 54.973 56.184 -1.211 RESID 6 (Q): CB 25.850 25.850 29.297 -3.447 RESID 6 (Q): H 9.069 9.069 7.607 1.462 RESID 7 (Q): N 121.867 121.867 121.548 0.319 RESID 7 (Q): HA 4.735 4.735 5.026 -0.291 RESID 7 (Q): C 175.782 175.782 176.455 -0.673 RESID 7 (Q): CA 53.731 53.731 53.675 0.056 RESID 7 (Q): CB 29.925 29.925 31.270 -1.345 RESID 7 (Q): H 8.393 8.393 8.417 -0.024 RESID 8 (S): N 116.084 116.084 117.101 -1.017 RESID 8 (S): HA 3.836 3.836 4.028 -0.192 RESID 8 (S): C 173.893 173.893 174.463 -0.570 RESID 8 (S): CA 59.315 59.315 59.977 -0.662 RESID 8 (S): CB 61.573 61.573 62.585 -1.012 RESID 8 (S): H 9.651 9.651 9.020 0.631 RESID 9 (S): N 119.720 119.720 117.236 2.484 RESID 9 (S): HA 4.623 4.623 4.515 0.108 RESID 9 (S): C 173.119 173.119 175.046 -1.927 RESID 9 (S): CA 56.718 56.718 58.669 -1.951 RESID 9 (S): CB 61.958 61.958 63.246 -1.288 RESID 9 (S): H 8.253 8.253 8.508 -0.255 RESID 10 (Q): N 121.130 121.130 121.911 -0.781 RESID 10 (Q): HA 4.297 4.297 4.216 0.081 RESID 10 (Q): C 172.098 172.098 173.967 -1.869 RESID 10 (Q): CA 54.310 54.310 55.077 -0.767 RESID 10 (Q): CB 26.550 26.550 27.423 -0.873 RESID 10 (Q): H 8.038 8.038 7.441 0.597 RESID 11 (P): HA 4.529 4.529 4.450 0.079 RESID 11 (P): C 174.059 174.059 174.824 -0.765 RESID 11 (P): CA 60.718 60.718 62.452 -1.734 RESID 11 (P): CB 30.046 30.046 31.188 -1.142 RESID 12 (P): HA 3.775 3.775 4.337 -0.562 RESID 12 (P): C 175.895 175.895 175.985 -0.090 RESID 12 (P): CA 62.814 62.814 63.596 -0.783 RESID 12 (P): CB 31.256 31.256 32.057 -0.801 RESID 13 (T): N 113.795 113.795 116.105 -2.310 RESID 13 (T): HA 4.720 4.720 4.810 -0.090 RESID 13 (T): C 174.613 174.613 172.597 2.016 RESID 13 (T): CA 59.608 59.608 59.642 -0.034 RESID 13 (T): CB 72.165 72.165 71.779 0.385 RESID 13 (T): H 7.918 7.918 8.259 -0.341 RESID 14 (T): N 113.678 113.678 108.655 5.023 RESID 14 (T): HA 4.996 4.996 4.572 0.424 RESID 14 (T): C 172.085 172.085 172.865 -0.780 RESID 14 (T): CA 59.268 59.268 60.140 -0.872 RESID 14 (T): CB 71.359 71.359 71.609 -0.250 RESID 14 (T): H 8.612 8.612 8.195 0.417 RESID 15 (K): N 118.848 118.848 121.364 -2.516 RESID 15 (K): HA 4.623 4.623 4.683 -0.060 RESID 15 (K): C 173.408 173.408 174.400 -0.992 RESID 15 (K): CA 53.470 53.470 54.631 -1.161 RESID 15 (K): CB 35.389 35.389 36.489 -1.100 RESID 15 (K): H 8.719 8.719 8.799 -0.080 RESID 16 (T): N 119.522 119.522 119.661 -0.139 RESID 16 (T): HA 4.466 4.466 4.597 -0.131 RESID 16 (T): C 173.947 173.947 174.762 -0.815 RESID 16 (T): CA 62.004 62.004 63.497 -1.493 RESID 16 (T): CB 68.162 68.162 69.159 -0.997 RESID 16 (T): H 8.568 8.568 8.307 0.261 RESID 17 (C): N 126.659 126.659 126.553 0.106 RESID 17 (C): HA 4.801 4.801 4.518 0.283 RESID 17 (C): C 174.293 174.293 175.063 -0.770 RESID 17 (C): CA 52.113 52.113 58.430 -6.317 RESID 17 (C): CB 38.548 38.548 26.263 12.285 RESID 17 (C): H 8.806 8.806 8.439 0.367 RESID 18 (S): N 120.410 120.410 120.880 -0.470 RESID 18 (S): HA 4.478 4.478 4.524 -0.046 RESID 18 (S): C 174.252 174.252 175.446 -1.194 RESID 18 (S): CA 57.546 57.546 58.580 -1.034 RESID 18 (S): CB 61.955 61.955 63.744 -1.789 RESID 18 (S): H 8.896 8.896 8.607 0.289 RESID 19 (G): N 112.665 112.665 114.043 -1.378 RESID 19 (G): C 173.293 173.293 173.598 -0.305 RESID 19 (G): CA 44.670 44.670 45.546 -0.876 RESID 19 (G): H 8.571 8.571 8.748 -0.177 RESID 20 (E): N 118.512 118.512 119.264 -0.752 RESID 20 (E): HA 4.568 4.568 4.645 -0.077 RESID 20 (E): C 175.322 175.322 175.308 0.014 RESID 20 (E): CA 55.447 55.447 54.875 0.572 RESID 20 (E): CB 30.258 30.258 31.605 -1.347 RESID 20 (E): H 7.771 7.771 8.000 -0.229 RESID 21 (T): N 110.032 110.032 108.780 1.252 RESID 21 (T): HA 4.368 4.368 4.457 -0.089 RESID 21 (T): C 173.117 173.117 173.085 0.032 RESID 21 (T): CA 60.519 60.519 61.344 -0.825 RESID 21 (T): CB 68.968 68.968 69.715 -0.746 RESID 21 (T): H 8.675 8.675 8.296 0.379 RESID 22 (N): N 119.136 119.136 118.830 0.306 RESID 22 (N): HA 5.456 5.456 5.361 0.095 RESID 22 (N): C 173.107 173.107 173.294 -0.187 RESID 22 (N): CA 51.367 51.367 52.351 -0.984 RESID 22 (N): CB 43.937 43.937 42.664 1.273 RESID 22 (N): H 7.818 7.818 7.843 -0.025 RESID 23 (C): N 116.239 116.239 118.091 -1.852 RESID 23 (C): HA 5.612 5.612 4.971 0.641 RESID 23 (C): C 174.106 174.106 173.790 0.316 RESID 23 (C): CA 51.759 51.759 58.751 -6.992 RESID 23 (C): CB 38.731 38.731 28.805 9.926 RESID 23 (C): H 9.265 9.265 9.064 0.201 RESID 24 (Y): N 113.685 113.685 119.484 -5.799 RESID 24 (Y): HA 6.220 6.220 5.902 0.318 RESID 24 (Y): C 174.535 174.535 173.745 0.790 RESID 24 (Y): CA 55.456 55.456 54.955 0.501 RESID 24 (Y): CB 41.038 41.038 41.990 -0.953 RESID 24 (Y): H 8.741 8.741 8.823 -0.082 RESID 25 (K): N 125.693 125.693 122.676 3.017 RESID 25 (K): HA 5.087 5.087 4.632 0.455 RESID 25 (K): C 172.539 172.539 175.153 -2.614 RESID 25 (K): CA 55.316 55.316 55.994 -0.678 RESID 25 (K): CB 36.420 36.420 35.372 1.048 RESID 25 (K): H 9.104 9.104 8.766 0.338 RESID 26 (K): N 129.854 129.854 128.167 1.687 RESID 26 (K): HA 5.899 5.899 5.847 0.052 RESID 26 (K): C 173.815 173.815 175.993 -2.178 RESID 26 (K): CA 53.381 53.381 54.691 -1.310 RESID 26 (K): CB 37.099 37.099 35.409 1.690 RESID 26 (K): H 9.982 9.982 9.170 0.812 RESID 27 (W): N 123.412 123.412 121.637 1.775 RESID 27 (W): HA 6.212 6.212 5.743 0.469 RESID 27 (W): C 172.810 172.810 173.623 -0.813 RESID 27 (W): CA 56.267 56.267 56.851 -0.584 RESID 27 (W): CB 33.374 33.374 32.590 0.784 RESID 27 (W): H 9.119 9.119 8.653 0.466 RESID 28 (W): N 120.984 120.984 119.997 0.987 RESID 28 (W): HA 5.017 5.017 5.129 -0.112 RESID 28 (W): C 171.959 171.959 173.725 -1.766 RESID 28 (W): CA 56.106 56.106 56.654 -0.548 RESID 28 (W): CB 30.758 30.758 30.938 -0.180 RESID 28 (W): H 8.679 8.679 8.789 -0.110 RESID 29 (S): N 113.876 113.876 116.292 -2.416 RESID 29 (S): HA 5.246 5.246 4.524 0.722 RESID 29 (S): C 173.021 173.021 173.616 -0.595 RESID 29 (S): CA 56.493 56.493 57.802 -1.309 RESID 29 (S): CB 64.345 64.345 64.667 -0.322 RESID 29 (S): H 8.552 8.552 8.601 -0.049 RESID 30 (D): N 125.122 125.122 120.973 4.149 RESID 30 (D): HA 4.825 4.825 4.749 0.076 RESID 30 (D): C 175.923 175.923 175.391 0.532 RESID 30 (D): CA 52.176 52.176 53.094 -0.918 RESID 30 (D): CB 41.496 41.496 43.186 -1.690 RESID 30 (D): H 8.596 8.596 7.963 0.633 RESID 31 (H): N 117.632 117.632 117.702 -0.070 RESID 31 (H): HA 4.386 4.386 4.515 -0.129 RESID 31 (H): C 174.685 174.685 176.045 -1.360 RESID 31 (H): CA 57.535 57.535 57.533 0.002 RESID 31 (H): CB 27.086 27.086 30.193 -3.107 RESID 31 (H): H 8.772 8.772 8.054 0.718 RESID 32 (R): N 117.896 117.896 119.099 -1.203 RESID 32 (R): HA 4.202 4.202 4.482 -0.280 RESID 32 (R): C 175.318 175.318 175.560 -0.242 RESID 32 (R): CA 55.834 55.834 56.995 -1.161 RESID 32 (R): CB 29.508 29.508 31.725 -2.217 RESID 32 (R): H 8.678 8.678 8.385 0.293 RESID 33 (G): N 108.623 108.623 105.378 3.245 RESID 33 (G): C 171.412 171.412 172.671 -1.259 RESID 33 (G): CA 43.657 43.657 44.681 -1.024 RESID 33 (G): H 7.904 7.904 7.419 0.485 RESID 34 (T): N 117.635 117.635 116.591 1.044 RESID 34 (T): HA 4.623 4.623 4.522 0.101 RESID 34 (T): C 172.818 172.818 174.011 -1.193 RESID 34 (T): CA 61.783 61.783 62.829 -1.046 RESID 34 (T): CB 69.196 69.196 69.174 0.022 RESID 34 (T): H 8.322 8.322 8.271 0.051 RESID 35 (I): N 131.385 131.385 127.931 3.454 RESID 35 (I): HA 3.877 3.877 3.810 0.067 RESID 35 (I): C 173.094 173.094 174.114 -1.020 RESID 35 (I): CA 59.088 59.088 60.363 -1.275 RESID 35 (I): CB 37.467 37.467 38.563 -1.096 RESID 35 (I): H 8.643 8.643 7.967 0.676 RESID 36 (I): N 121.317 121.317 125.523 -4.206 RESID 36 (I): HA 5.131 5.131 4.756 0.375 RESID 36 (I): C 174.646 174.646 174.786 -0.140 RESID 36 (I): CA 58.817 58.817 59.930 -1.113 RESID 36 (I): CB 40.952 40.952 40.821 0.131 RESID 36 (I): H 7.462 7.462 8.097 -0.635 RESID 37 (E): N 128.954 128.954 128.787 0.167 RESID 37 (E): HA 4.897 4.897 5.429 -0.532 RESID 37 (E): C 173.236 173.236 175.129 -1.893 RESID 37 (E): CA 53.724 53.724 54.820 -1.096 RESID 37 (E): CB 33.639 33.639 33.263 0.376 RESID 37 (E): H 9.888 9.888 9.407 0.481 RESID 38 (R): N 123.859 123.859 125.627 -1.768 RESID 38 (R): HA 4.835 4.835 4.555 0.280 RESID 38 (R): C 174.209 174.209 175.322 -1.113 RESID 38 (R): CA 52.930 52.930 54.225 -1.295 RESID 38 (R): CB 33.980 33.980 34.104 -0.124 RESID 38 (R): H 8.661 8.661 8.644 0.017 RESID 39 (G): N 104.392 104.392 107.282 -2.890 RESID 39 (G): C 171.159 171.159 171.834 -0.675 RESID 39 (G): CA 45.442 45.442 44.947 0.495 RESID 39 (G): H 6.267 6.267 6.952 -0.685 RESID 40 (C): N 118.836 118.836 121.473 -2.637 RESID 40 (C): HA 5.185 5.185 4.729 0.456 RESID 40 (C): C 174.093 174.093 175.749 -1.656 RESID 40 (C): CA 55.413 55.413 59.218 -3.805 RESID 40 (C): CB 43.610 43.610 27.255 16.355 RESID 40 (C): H 8.693 8.693 8.738 -0.045 RESID 41 (G): N 111.168 111.168 113.173 -2.005 RESID 41 (G): C 169.975 169.975 172.229 -2.254 RESID 41 (G): CA 43.139 43.139 45.028 -1.889 RESID 41 (G): H 9.237 9.237 8.957 0.280 RESID 42 (C): N 113.121 113.121 121.000 -7.879 RESID 42 (C): HA 5.069 5.069 5.032 0.037 RESID 42 (C): C 170.387 170.387 173.321 -2.934 RESID 42 (C): CA 52.343 52.343 56.075 -3.732 RESID 42 (C): CB 36.986 36.986 25.854 11.132 RESID 42 (C): H 8.058 8.058 8.607 -0.549 RESID 43 (P): HA 4.255 4.255 4.533 -0.278 RESID 43 (P): C 173.571 173.571 175.194 -1.623 RESID 43 (P): CA 61.477 61.477 62.552 -1.075 RESID 43 (P): CB 31.517 31.517 32.425 -0.908 RESID 44 (K): N 116.977 116.977 119.719 -2.742 RESID 44 (K): HA 4.159 4.159 4.506 -0.347 RESID 44 (K): C 176.592 176.592 176.447 0.145 RESID 44 (K): CA 55.063 55.063 55.614 -0.551 RESID 44 (K): CB 31.648 31.648 33.588 -1.940 RESID 44 (K): H 7.767 7.767 8.206 -0.439 RESID 45 (V): N 116.938 116.938 119.848 -2.910 RESID 45 (V): HA 4.406 4.406 4.300 0.106 RESID 45 (V): C 174.435 174.435 175.456 -1.021 RESID 45 (V): CA 58.381 58.381 60.064 -1.683 RESID 45 (V): CB 34.085 34.085 34.080 0.006 RESID 45 (V): H 8.127 8.127 8.002 0.125 RESID 46 (K): N 122.896 122.896 121.737 1.159 RESID 46 (K): HA 4.396 4.396 4.508 -0.112 RESID 46 (K): C 172.594 172.594 174.824 -2.230 RESID 46 (K): CA 53.383 53.383 54.145 -0.762 RESID 46 (K): CB 31.283 31.283 31.536 -0.253 RESID 46 (K): H 7.863 7.863 8.099 -0.236 RESID 47 (P): HA 4.239 4.239 4.146 0.093 RESID 47 (P): C 176.608 176.608 177.660 -1.052 RESID 47 (P): CA 63.159 63.159 64.262 -1.103 RESID 47 (P): CB 30.650 30.650 31.629 -0.979 RESID 48 (G): N 112.179 112.179 110.710 1.469 RESID 48 (G): C 172.916 172.916 173.980 -1.064 RESID 48 (G): CA 44.122 44.122 44.814 -0.692 RESID 48 (G): H 8.585 8.585 8.463 0.122 RESID 49 (V): N 121.312 121.312 121.890 -0.578 RESID 49 (V): HA 4.036 4.036 3.887 0.149 RESID 49 (V): C 173.875 173.875 175.153 -1.278 RESID 49 (V): CA 61.147 61.147 62.362 -1.216 RESID 49 (V): CB 31.780 31.780 32.014 -0.234 RESID 49 (V): H 7.545 7.545 7.539 0.006 RESID 50 (N): N 124.651 124.651 123.634 1.017 RESID 50 (N): HA 4.275 4.275 4.598 -0.323 RESID 50 (N): C 171.865 171.865 172.930 -1.065 RESID 50 (N): CA 52.193 52.193 52.026 0.167 RESID 50 (N): CB 37.780 37.780 39.340 -1.560 RESID 50 (N): H 8.216 8.216 8.384 -0.168 RESID 51 (L): N 122.116 122.116 122.625 -0.509 RESID 51 (L): HA 5.213 5.213 5.289 -0.076 RESID 51 (L): C 174.585 174.585 175.227 -0.642 RESID 51 (L): CA 53.287 53.287 53.974 -0.687 RESID 51 (L): CB 46.262 46.262 46.087 0.175 RESID 51 (L): H 8.096 8.096 8.140 -0.044 RESID 52 (N): N 124.854 124.854 122.745 2.109 RESID 52 (N): HA 5.166 5.166 5.017 0.149 RESID 52 (N): C 173.251 173.251 173.928 -0.677 RESID 52 (N): CA 51.886 51.886 52.701 -0.815 RESID 52 (N): CB 41.606 41.606 41.634 -0.028 RESID 52 (N): H 9.387 9.387 8.614 0.773 RESID 53 (C): N 122.521 122.521 122.962 -0.441 RESID 53 (C): HA 5.847 5.847 5.871 -0.024 RESID 53 (C): C 171.442 171.442 175.080 -3.638 RESID 53 (C): CA 52.930 52.930 57.747 -4.817 RESID 53 (C): CB 42.537 42.537 28.733 13.804 RESID 53 (C): H 8.933 8.933 8.668 0.265 RESID 54 (C): N 120.045 120.045 120.577 -0.532 RESID 54 (C): HA 5.202 5.202 4.810 0.392 RESID 54 (C): C 173.402 173.402 173.168 0.234 RESID 54 (C): CA 53.439 53.439 57.481 -4.042 RESID 54 (C): CB 45.084 45.084 30.399 14.684 RESID 54 (C): H 9.383 9.383 9.191 0.192 RESID 55 (R): N 118.394 118.394 121.626 -3.232 RESID 55 (R): HA 5.002 5.002 4.824 0.178 RESID 55 (R): C 174.778 174.778 175.339 -0.561 RESID 55 (R): CA 56.073 56.073 55.612 0.461 RESID 55 (R): CB 31.457 31.457 30.022 1.435 RESID 55 (R): H 8.786 8.786 8.811 -0.025 RESID 56 (T): N 110.430 110.430 112.525 -2.095 RESID 56 (T): HA 4.690 4.690 4.597 0.093 RESID 56 (T): C 172.583 172.583 173.175 -0.592 RESID 56 (T): CA 59.078 59.078 59.851 -0.773 RESID 56 (T): CB 70.956 70.956 71.411 -0.455 RESID 56 (T): H 7.421 7.421 7.678 -0.257 RESID 57 (D): N 119.012 119.012 123.557 -4.545 RESID 57 (D): HA 4.669 4.669 4.551 0.118 RESID 57 (D): C 176.660 176.660 177.027 -0.367 RESID 57 (D): CA 54.956 54.956 56.070 -1.114 RESID 57 (D): CB 40.615 40.615 41.094 -0.479 RESID 57 (D): H 8.227 8.227 8.432 -0.205 RESID 58 (R): N 112.926 112.926 116.842 -3.916 RESID 58 (R): HA 3.243 3.243 3.901 -0.658 RESID 58 (R): C 174.617 174.617 176.908 -2.291 RESID 58 (R): CA 57.402 57.402 57.445 -0.043 RESID 58 (R): CB 25.671 25.671 27.009 -1.338 RESID 58 (R): H 9.491 9.491 8.856 0.635 RESID 59 (C): N 113.341 113.341 113.816 -0.475 RESID 59 (C): HA 4.456 4.456 4.551 -0.095 RESID 59 (C): C 173.236 173.236 175.869 -2.633 RESID 59 (C): CA 56.422 56.422 58.850 -2.429 RESID 59 (C): CB 44.321 44.321 27.741 16.580 RESID 59 (C): H 7.797 7.797 7.975 -0.178 RESID 60 (N): N 121.757 121.757 121.260 0.497 RESID 60 (N): HA 4.724 4.724 4.655 0.069 RESID 60 (N): C 172.744 172.744 173.790 -1.046 RESID 60 (N): CA 52.040 52.040 51.947 0.093 RESID 60 (N): CB 36.021 36.021 36.446 -0.424 RESID 60 (N): H 9.079 9.079 8.587 0.492 N HA C CA CB H RESID 3 (C): -0.015 -0.036 -0.024 -7.326 9.522 -0.271 RESID 4 (H): -3.961 0.500 -0.005 -0.821 -3.361 0.336 RESID 5 (N): -2.689 -0.112 -2.541 -1.096 -2.376 0.364 RESID 6 (Q): 7.702 0.210 -1.535 -1.211 -3.447 1.462 RESID 7 (Q): 0.319 -0.291 -0.673 0.056 -1.345 -0.024 RESID 8 (S): -1.017 -0.192 -0.570 -0.662 -1.012 0.631 RESID 9 (S): 2.484 0.108 -1.927 -1.951 -1.288 -0.255 RESID 10 (Q): -0.781 0.081 -1.869 -0.767 -0.873 0.597 RESID 11 (P): ----- 0.079 -0.765 -1.734 -1.142 ----- RESID 12 (P): ----- -0.562 -0.090 -0.783 -0.801 ----- RESID 13 (T): -2.310 -0.090 2.016 -0.034 0.385 -0.341 RESID 14 (T): 5.023 0.424 -0.780 -0.872 -0.250 0.417 RESID 15 (K): -2.516 -0.060 -0.992 -1.161 -1.100 -0.080 RESID 16 (T): -0.139 -0.131 -0.815 -1.493 -0.997 0.261 RESID 17 (C): 0.106 0.283 -0.770 -6.317 12.285 0.367 RESID 18 (S): -0.470 -0.046 -1.194 -1.034 -1.789 0.289 RESID 19 (G): -1.378 ----- -0.305 -0.876 ----- -0.177 RESID 20 (E): -0.752 -0.077 0.014 0.572 -1.347 -0.229 RESID 21 (T): 1.252 -0.089 0.032 -0.825 -0.746 0.379 RESID 22 (N): 0.306 0.095 -0.187 -0.984 1.273 -0.025 RESID 23 (C): -1.852 0.641 0.316 -6.992 9.926 0.201 RESID 24 (Y): -5.799 0.318 0.790 0.501 -0.953 -0.082 RESID 25 (K): 3.017 0.455 -2.614 -0.678 1.048 0.338 RESID 26 (K): 1.687 0.052 -2.178 -1.310 1.690 0.812 RESID 27 (W): 1.775 0.469 -0.813 -0.584 0.784 0.466 RESID 28 (W): 0.987 -0.112 -1.766 -0.548 -0.180 -0.110 RESID 29 (S): -2.416 0.722 -0.595 -1.309 -0.322 -0.049 RESID 30 (D): 4.149 0.076 0.532 -0.918 -1.690 0.633 RESID 31 (H): -0.070 -0.129 -1.360 0.002 -3.107 0.718 RESID 32 (R): -1.203 -0.280 -0.242 -1.161 -2.217 0.293 RESID 33 (G): 3.245 ----- -1.259 -1.024 ----- 0.485 RESID 34 (T): 1.044 0.101 -1.193 -1.046 0.022 0.051 RESID 35 (I): 3.454 0.067 -1.020 -1.275 -1.096 0.676 RESID 36 (I): -4.206 0.375 -0.140 -1.113 0.131 -0.635 RESID 37 (E): 0.167 -0.532 -1.893 -1.096 0.376 0.481 RESID 38 (R): -1.768 0.280 -1.113 -1.295 -0.124 0.017 RESID 39 (G): -2.890 ----- -0.675 0.495 ----- -0.685 RESID 40 (C): -2.637 0.456 -1.656 -3.805 16.355 -0.045 RESID 41 (G): -2.005 ----- -2.254 -1.889 ----- 0.280 RESID 42 (C): -7.879 0.037 -2.934 -3.732 11.132 -0.549 RESID 43 (P): ----- -0.278 -1.623 -1.075 -0.908 ----- RESID 44 (K): -2.742 -0.347 0.145 -0.551 -1.940 -0.439 RESID 45 (V): -2.910 0.106 -1.021 -1.683 0.006 0.125 RESID 46 (K): 1.159 -0.112 -2.230 -0.762 -0.253 -0.236 RESID 47 (P): ----- 0.093 -1.052 -1.103 -0.979 ----- RESID 48 (G): 1.469 ----- -1.064 -0.692 ----- 0.122 RESID 49 (V): -0.578 0.149 -1.278 -1.216 -0.234 0.006 RESID 50 (N): 1.017 -0.323 -1.065 0.167 -1.560 -0.168 RESID 51 (L): -0.509 -0.076 -0.642 -0.687 0.175 -0.044 RESID 52 (N): 2.109 0.149 -0.677 -0.815 -0.028 0.773 RESID 53 (C): -0.441 -0.024 -3.638 -4.817 13.804 0.265 RESID 54 (C): -0.532 0.392 0.234 -4.042 14.684 0.192 RESID 55 (R): -3.232 0.178 -0.561 0.461 1.435 -0.025 RESID 56 (T): -2.095 0.093 -0.592 -0.773 -0.455 -0.257 RESID 57 (D): -4.545 0.118 -0.367 -1.114 -0.479 -0.205 RESID 58 (R): -3.916 -0.658 -2.291 -0.043 -1.338 0.635 RESID 59 (C): -0.475 -0.095 -2.633 -2.429 16.580 -0.178 RESID 60 (N): 0.497 0.069 -1.046 0.093 -0.424 0.492 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 55 Average Difference: 0.423 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 64 Average Difference: -0.050 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.389 ppm Count: 59 Average Difference: 0.979 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 2.127 ppm Count: 59 Average Difference: 1.356 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 5.268 ppm Count: 54 Average Difference: -1.289 +/- 5.156 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 55 Average Difference: -0.158 +/- 0.411 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.405 4.330 RESID 2 (E): HA 5.038 5.038 5.173 -0.135 RESID 2 (E): C 174.236 174.236 175.462 -1.226 RESID 2 (E): CA 53.432 53.432 54.421 -0.989 RESID 2 (E): CB 30.992 30.992 32.899 -1.907 RESID 2 (E): H 8.870 8.870 8.236 0.634 RESID 3 (C): N 120.495 120.495 120.849 -0.354 RESID 3 (C): HA 5.051 5.051 5.088 -0.037 RESID 3 (C): C 174.727 174.727 174.777 -0.050 RESID 3 (C): CA 50.417 50.417 57.680 -7.263 RESID 3 (C): CB 39.929 39.929 30.426 9.503 RESID 3 (C): H 8.664 8.664 8.911 -0.247 RESID 4 (H): N 120.439 120.439 124.161 -3.722 RESID 4 (H): HA 5.171 5.171 4.718 0.453 RESID 4 (H): C 175.445 175.445 175.532 -0.087 RESID 4 (H): CA 57.135 57.135 57.945 -0.810 RESID 4 (H): CB 27.353 27.353 30.658 -3.305 RESID 4 (H): H 9.647 9.647 9.336 0.311 RESID 5 (N): N 116.539 116.539 119.208 -2.669 RESID 5 (N): HA 4.798 4.798 4.916 -0.118 RESID 5 (N): C 173.159 173.159 175.678 -2.519 RESID 5 (N): CA 51.110 51.110 52.170 -1.060 RESID 5 (N): CB 37.952 37.952 40.418 -2.466 RESID 5 (N): H 8.284 8.284 8.039 0.245 RESID 6 (Q): N 126.434 126.434 118.950 7.484 RESID 6 (Q): HA 4.508 4.508 4.271 0.237 RESID 6 (Q): C 173.856 173.856 175.458 -1.602 RESID 6 (Q): CA 54.973 54.973 56.285 -1.312 RESID 6 (Q): CB 25.850 25.850 29.194 -3.344 RESID 6 (Q): H 9.069 9.069 7.634 1.435 RESID 7 (Q): N 121.867 121.867 121.609 0.258 RESID 7 (Q): HA 4.735 4.735 4.929 -0.194 RESID 7 (Q): C 175.782 175.782 176.170 -0.388 RESID 7 (Q): CA 53.731 53.731 53.734 -0.003 RESID 7 (Q): CB 29.925 29.925 31.706 -1.781 RESID 7 (Q): H 8.393 8.393 8.335 0.058 RESID 8 (S): N 116.084 116.084 117.033 -0.949 RESID 8 (S): HA 3.836 3.836 4.018 -0.182 RESID 8 (S): C 173.893 173.893 174.678 -0.785 RESID 8 (S): CA 59.315 59.315 60.673 -1.358 RESID 8 (S): CB 61.573 61.573 62.276 -0.703 RESID 8 (S): H 9.651 9.651 8.947 0.704 RESID 9 (S): N 119.720 119.720 118.373 1.347 RESID 9 (S): HA 4.623 4.623 4.539 0.084 RESID 9 (S): C 173.119 173.119 174.802 -1.683 RESID 9 (S): CA 56.718 56.718 58.340 -1.622 RESID 9 (S): CB 61.958 61.958 63.540 -1.582 RESID 9 (S): H 8.253 8.253 8.450 -0.197 RESID 10 (Q): N 121.130 121.130 121.722 -0.592 RESID 10 (Q): HA 4.297 4.297 4.169 0.128 RESID 10 (Q): C 172.098 172.098 173.727 -1.629 RESID 10 (Q): CA 54.310 54.310 55.319 -1.009 RESID 10 (Q): CB 26.550 26.550 28.036 -1.486 RESID 10 (Q): H 8.038 8.038 7.408 0.630 RESID 11 (P): HA 4.529 4.529 4.460 0.069 RESID 11 (P): C 174.059 174.059 174.776 -0.717 RESID 11 (P): CA 60.718 60.718 62.302 -1.584 RESID 11 (P): CB 30.046 30.046 31.149 -1.103 RESID 12 (P): HA 3.775 3.775 4.338 -0.563 RESID 12 (P): C 175.895 175.895 175.969 -0.074 RESID 12 (P): CA 62.814 62.814 63.586 -0.772 RESID 12 (P): CB 31.256 31.256 32.072 -0.816 RESID 13 (T): N 113.795 113.795 116.404 -2.609 RESID 13 (T): HA 4.720 4.720 4.755 -0.035 RESID 13 (T): C 174.613 174.613 172.652 1.961 RESID 13 (T): CA 59.608 59.608 59.469 0.139 RESID 13 (T): CB 72.165 72.165 71.622 0.543 RESID 13 (T): H 7.918 7.918 8.321 -0.403 RESID 14 (T): N 113.678 113.678 110.065 3.613 RESID 14 (T): HA 4.996 4.996 4.641 0.355 RESID 14 (T): C 172.085 172.085 173.015 -0.930 RESID 14 (T): CA 59.268 59.268 60.358 -1.090 RESID 14 (T): CB 71.359 71.359 71.618 -0.259 RESID 14 (T): H 8.612 8.612 8.170 0.442 RESID 15 (K): N 118.848 118.848 120.969 -2.121 RESID 15 (K): HA 4.623 4.623 4.699 -0.076 RESID 15 (K): C 173.408 173.408 175.068 -1.660 RESID 15 (K): CA 53.470 53.470 54.967 -1.497 RESID 15 (K): CB 35.389 35.389 37.331 -1.942 RESID 15 (K): H 8.719 8.719 8.703 0.016 RESID 16 (T): N 119.522 119.522 118.909 0.613 RESID 16 (T): HA 4.466 4.466 4.552 -0.086 RESID 16 (T): C 173.947 173.947 174.943 -0.996 RESID 16 (T): CA 62.004 62.004 63.228 -1.224 RESID 16 (T): CB 68.162 68.162 69.147 -0.985 RESID 16 (T): H 8.568 8.568 8.302 0.266 RESID 17 (C): N 126.659 126.659 126.941 -0.282 RESID 17 (C): HA 4.801 4.801 4.490 0.311 RESID 17 (C): C 174.293 174.293 175.003 -0.710 RESID 17 (C): CA 52.113 52.113 58.615 -6.502 RESID 17 (C): CB 38.548 38.548 26.192 12.356 RESID 17 (C): H 8.806 8.806 8.569 0.237 RESID 18 (S): N 120.410 120.410 120.877 -0.467 RESID 18 (S): HA 4.478 4.478 4.531 -0.053 RESID 18 (S): C 174.252 174.252 175.466 -1.214 RESID 18 (S): CA 57.546 57.546 58.553 -1.007 RESID 18 (S): CB 61.955 61.955 63.799 -1.844 RESID 18 (S): H 8.896 8.896 8.605 0.291 RESID 19 (G): N 112.665 112.665 113.917 -1.252 RESID 19 (G): C 173.293 173.293 173.643 -0.350 RESID 19 (G): CA 44.670 44.670 45.502 -0.832 RESID 19 (G): H 8.571 8.571 8.744 -0.173 RESID 20 (E): N 118.512 118.512 119.505 -0.993 RESID 20 (E): HA 4.568 4.568 4.694 -0.126 RESID 20 (E): C 175.322 175.322 175.384 -0.062 RESID 20 (E): CA 55.447 55.447 54.820 0.627 RESID 20 (E): CB 30.258 30.258 31.855 -1.597 RESID 20 (E): H 7.771 7.771 7.971 -0.200 RESID 21 (T): N 110.032 110.032 109.341 0.691 RESID 21 (T): HA 4.368 4.368 4.430 -0.062 RESID 21 (T): C 173.117 173.117 172.905 0.212 RESID 21 (T): CA 60.519 60.519 61.627 -1.108 RESID 21 (T): CB 68.968 68.968 69.880 -0.912 RESID 21 (T): H 8.675 8.675 8.351 0.324 RESID 22 (N): N 119.136 119.136 118.889 0.247 RESID 22 (N): HA 5.456 5.456 5.317 0.139 RESID 22 (N): C 173.107 173.107 173.240 -0.133 RESID 22 (N): CA 51.367 51.367 52.478 -1.111 RESID 22 (N): CB 43.937 43.937 42.883 1.054 RESID 22 (N): H 7.818 7.818 7.870 -0.052 RESID 23 (C): N 116.239 116.239 118.019 -1.780 RESID 23 (C): HA 5.612 5.612 4.980 0.632 RESID 23 (C): C 174.106 174.106 173.773 0.333 RESID 23 (C): CA 51.759 51.759 58.739 -6.979 RESID 23 (C): CB 38.731 38.731 28.890 9.841 RESID 23 (C): H 9.265 9.265 9.026 0.239 RESID 24 (Y): N 113.685 113.685 119.233 -5.548 RESID 24 (Y): HA 6.220 6.220 5.900 0.320 RESID 24 (Y): C 174.535 174.535 173.840 0.695 RESID 24 (Y): CA 55.456 55.456 54.934 0.522 RESID 24 (Y): CB 41.038 41.038 42.076 -1.038 RESID 24 (Y): H 8.741 8.741 8.806 -0.065 RESID 25 (K): N 125.693 125.693 122.627 3.066 RESID 25 (K): HA 5.087 5.087 4.611 0.476 RESID 25 (K): C 172.539 172.539 175.029 -2.490 RESID 25 (K): CA 55.316 55.316 55.853 -0.537 RESID 25 (K): CB 36.420 36.420 35.397 1.023 RESID 25 (K): H 9.104 9.104 8.774 0.330 RESID 26 (K): N 129.854 129.854 128.185 1.669 RESID 26 (K): HA 5.899 5.899 5.880 0.019 RESID 26 (K): C 173.815 173.815 176.033 -2.218 RESID 26 (K): CA 53.381 53.381 54.707 -1.326 RESID 26 (K): CB 37.099 37.099 35.430 1.669 RESID 26 (K): H 9.982 9.982 9.142 0.840 RESID 27 (W): N 123.412 123.412 121.664 1.748 RESID 27 (W): HA 6.212 6.212 5.731 0.481 RESID 27 (W): C 172.810 172.810 173.627 -0.817 RESID 27 (W): CA 56.267 56.267 56.868 -0.601 RESID 27 (W): CB 33.374 33.374 32.565 0.809 RESID 27 (W): H 9.119 9.119 8.672 0.447 RESID 28 (W): N 120.984 120.984 120.566 0.418 RESID 28 (W): HA 5.017 5.017 5.114 -0.097 RESID 28 (W): C 171.959 171.959 173.606 -1.647 RESID 28 (W): CA 56.106 56.106 56.441 -0.335 RESID 28 (W): CB 30.758 30.758 31.220 -0.462 RESID 28 (W): H 8.679 8.679 8.850 -0.171 RESID 29 (S): N 113.876 113.876 115.963 -2.087 RESID 29 (S): HA 5.246 5.246 4.423 0.823 RESID 29 (S): C 173.021 173.021 173.593 -0.572 RESID 29 (S): CA 56.493 56.493 57.517 -1.024 RESID 29 (S): CB 64.345 64.345 63.955 0.390 RESID 29 (S): H 8.552 8.552 8.643 -0.091 RESID 30 (D): N 125.122 125.122 121.998 3.124 RESID 30 (D): HA 4.825 4.825 4.882 -0.057 RESID 30 (D): C 175.923 175.923 175.230 0.693 RESID 30 (D): CA 52.176 52.176 53.017 -0.841 RESID 30 (D): CB 41.496 41.496 43.637 -2.141 RESID 30 (D): H 8.596 8.596 7.822 0.774 RESID 31 (H): N 117.632 117.632 117.328 0.304 RESID 31 (H): HA 4.386 4.386 4.495 -0.109 RESID 31 (H): C 174.685 174.685 175.718 -1.033 RESID 31 (H): CA 57.535 57.535 57.841 -0.306 RESID 31 (H): CB 27.086 27.086 29.933 -2.847 RESID 31 (H): H 8.772 8.772 8.297 0.475 RESID 32 (R): N 117.896 117.896 118.639 -0.743 RESID 32 (R): HA 4.202 4.202 4.473 -0.271 RESID 32 (R): C 175.318 175.318 175.959 -0.641 RESID 32 (R): CA 55.834 55.834 56.971 -1.137 RESID 32 (R): CB 29.508 29.508 31.999 -2.491 RESID 32 (R): H 8.678 8.678 8.299 0.379 RESID 33 (G): N 108.623 108.623 106.268 2.355 RESID 33 (G): C 171.412 171.412 172.587 -1.175 RESID 33 (G): CA 43.657 43.657 44.465 -0.807 RESID 33 (G): H 7.904 7.904 7.393 0.511 RESID 34 (T): N 117.635 117.635 116.890 0.745 RESID 34 (T): HA 4.623 4.623 4.427 0.196 RESID 34 (T): C 172.818 172.818 173.890 -1.072 RESID 34 (T): CA 61.783 61.783 63.430 -1.647 RESID 34 (T): CB 69.196 69.196 68.930 0.266 RESID 34 (T): H 8.322 8.322 8.238 0.084 RESID 35 (I): N 131.385 131.385 128.292 3.093 RESID 35 (I): HA 3.877 3.877 3.803 0.074 RESID 35 (I): C 173.094 173.094 174.127 -1.033 RESID 35 (I): CA 59.088 59.088 60.450 -1.362 RESID 35 (I): CB 37.467 37.467 38.075 -0.609 RESID 35 (I): H 8.643 8.643 8.067 0.576 RESID 36 (I): N 121.317 121.317 126.296 -4.979 RESID 36 (I): HA 5.131 5.131 4.730 0.401 RESID 36 (I): C 174.646 174.646 174.846 -0.200 RESID 36 (I): CA 58.817 58.817 60.052 -1.235 RESID 36 (I): CB 40.952 40.952 40.468 0.484 RESID 36 (I): H 7.462 7.462 8.165 -0.703 RESID 37 (E): N 128.954 128.954 128.104 0.850 RESID 37 (E): HA 4.897 4.897 4.900 -0.003 RESID 37 (E): C 173.236 173.236 174.839 -1.603 RESID 37 (E): CA 53.724 53.724 54.661 -0.937 RESID 37 (E): CB 33.639 33.639 33.293 0.346 RESID 37 (E): H 9.888 9.888 9.226 0.662 RESID 38 (R): N 123.859 123.859 124.525 -0.666 RESID 38 (R): HA 4.835 4.835 4.286 0.549 RESID 38 (R): C 174.209 174.209 174.924 -0.715 RESID 38 (R): CA 52.930 52.930 54.197 -1.267 RESID 38 (R): CB 33.980 33.980 34.424 -0.444 RESID 38 (R): H 8.661 8.661 8.688 -0.027 RESID 39 (G): N 104.392 104.392 107.133 -2.741 RESID 39 (G): C 171.159 171.159 171.853 -0.694 RESID 39 (G): CA 45.442 45.442 44.947 0.495 RESID 39 (G): H 6.267 6.267 6.771 -0.504 RESID 40 (C): N 118.836 118.836 120.774 -1.938 RESID 40 (C): HA 5.185 5.185 4.661 0.524 RESID 40 (C): C 174.093 174.093 176.220 -2.127 RESID 40 (C): CA 55.413 55.413 59.493 -4.080 RESID 40 (C): CB 43.610 43.610 26.894 16.716 RESID 40 (C): H 8.693 8.693 8.649 0.044 RESID 41 (G): N 111.168 111.168 113.415 -2.247 RESID 41 (G): C 169.975 169.975 172.312 -2.337 RESID 41 (G): CA 43.139 43.139 45.126 -1.987 RESID 41 (G): H 9.237 9.237 9.046 0.191 RESID 42 (C): N 113.121 113.121 120.945 -7.824 RESID 42 (C): HA 5.069 5.069 5.049 0.020 RESID 42 (C): C 170.387 170.387 173.404 -3.017 RESID 42 (C): CA 52.343 52.343 56.095 -3.752 RESID 42 (C): CB 36.986 36.986 25.809 11.177 RESID 42 (C): H 8.058 8.058 8.560 -0.502 RESID 43 (P): HA 4.255 4.255 4.443 -0.188 RESID 43 (P): C 173.571 173.571 175.143 -1.572 RESID 43 (P): CA 61.477 61.477 62.373 -0.896 RESID 43 (P): CB 31.517 31.517 33.355 -1.838 RESID 44 (K): N 116.977 116.977 119.634 -2.657 RESID 44 (K): HA 4.159 4.159 4.515 -0.356 RESID 44 (K): C 176.592 176.592 176.381 0.211 RESID 44 (K): CA 55.063 55.063 55.557 -0.494 RESID 44 (K): CB 31.648 31.648 33.477 -1.829 RESID 44 (K): H 7.767 7.767 8.047 -0.280 RESID 45 (V): N 116.938 116.938 117.506 -0.568 RESID 45 (V): HA 4.406 4.406 4.267 0.139 RESID 45 (V): C 174.435 174.435 175.382 -0.947 RESID 45 (V): CA 58.381 58.381 60.700 -2.319 RESID 45 (V): CB 34.085 34.085 33.817 0.268 RESID 45 (V): H 8.127 8.127 8.073 0.054 RESID 46 (K): N 122.896 122.896 121.644 1.252 RESID 46 (K): HA 4.396 4.396 4.522 -0.126 RESID 46 (K): C 172.594 172.594 174.696 -2.102 RESID 46 (K): CA 53.383 53.383 54.011 -0.629 RESID 46 (K): CB 31.283 31.283 31.680 -0.397 RESID 46 (K): H 7.863 7.863 8.180 -0.317 RESID 47 (P): HA 4.239 4.239 4.144 0.095 RESID 47 (P): C 176.608 176.608 177.657 -1.049 RESID 47 (P): CA 63.159 63.159 64.270 -1.111 RESID 47 (P): CB 30.650 30.650 31.623 -0.973 RESID 48 (G): N 112.179 112.179 110.750 1.429 RESID 48 (G): C 172.916 172.916 173.989 -1.073 RESID 48 (G): CA 44.122 44.122 44.815 -0.693 RESID 48 (G): H 8.585 8.585 8.466 0.119 RESID 49 (V): N 121.312 121.312 121.868 -0.556 RESID 49 (V): HA 4.036 4.036 3.888 0.148 RESID 49 (V): C 173.875 173.875 175.131 -1.256 RESID 49 (V): CA 61.147 61.147 62.308 -1.161 RESID 49 (V): CB 31.780 31.780 32.015 -0.235 RESID 49 (V): H 7.545 7.545 7.542 0.003 RESID 50 (N): N 124.651 124.651 123.407 1.244 RESID 50 (N): HA 4.275 4.275 4.608 -0.333 RESID 50 (N): C 171.865 171.865 172.945 -1.080 RESID 50 (N): CA 52.193 52.193 51.940 0.253 RESID 50 (N): CB 37.780 37.780 39.399 -1.619 RESID 50 (N): H 8.216 8.216 8.360 -0.144 RESID 51 (L): N 122.116 122.116 122.460 -0.344 RESID 51 (L): HA 5.213 5.213 5.322 -0.109 RESID 51 (L): C 174.585 174.585 175.171 -0.586 RESID 51 (L): CA 53.287 53.287 53.740 -0.453 RESID 51 (L): CB 46.262 46.262 45.906 0.356 RESID 51 (L): H 8.096 8.096 8.191 -0.095 RESID 52 (N): N 124.854 124.854 122.660 2.194 RESID 52 (N): HA 5.166 5.166 5.014 0.152 RESID 52 (N): C 173.251 173.251 173.435 -0.184 RESID 52 (N): CA 51.886 51.886 52.324 -0.438 RESID 52 (N): CB 41.606 41.606 41.331 0.275 RESID 52 (N): H 9.387 9.387 8.683 0.704 RESID 53 (C): N 122.521 122.521 122.475 0.046 RESID 53 (C): HA 5.847 5.847 5.895 -0.048 RESID 53 (C): C 171.442 171.442 175.040 -3.598 RESID 53 (C): CA 52.930 52.930 57.759 -4.829 RESID 53 (C): CB 42.537 42.537 28.713 13.824 RESID 53 (C): H 8.933 8.933 8.824 0.109 RESID 54 (C): N 120.045 120.045 120.804 -0.759 RESID 54 (C): HA 5.202 5.202 4.800 0.402 RESID 54 (C): C 173.402 173.402 173.146 0.256 RESID 54 (C): CA 53.439 53.439 57.779 -4.340 RESID 54 (C): CB 45.084 45.084 30.828 14.256 RESID 54 (C): H 9.383 9.383 9.120 0.263 RESID 55 (R): N 118.394 118.394 121.794 -3.400 RESID 55 (R): HA 5.002 5.002 4.785 0.217 RESID 55 (R): C 174.778 174.778 175.485 -0.707 RESID 55 (R): CA 56.073 56.073 55.578 0.495 RESID 55 (R): CB 31.457 31.457 29.639 1.818 RESID 55 (R): H 8.786 8.786 8.825 -0.039 RESID 56 (T): N 110.430 110.430 112.489 -2.059 RESID 56 (T): HA 4.690 4.690 4.656 0.034 RESID 56 (T): C 172.583 172.583 173.132 -0.549 RESID 56 (T): CA 59.078 59.078 59.513 -0.435 RESID 56 (T): CB 70.956 70.956 71.660 -0.704 RESID 56 (T): H 7.421 7.421 7.682 -0.261 RESID 57 (D): N 119.012 119.012 123.399 -4.387 RESID 57 (D): HA 4.669 4.669 4.531 0.138 RESID 57 (D): C 176.660 176.660 177.012 -0.352 RESID 57 (D): CA 54.956 54.956 56.258 -1.302 RESID 57 (D): CB 40.615 40.615 41.085 -0.470 RESID 57 (D): H 8.227 8.227 8.505 -0.278 RESID 58 (R): N 112.926 112.926 116.794 -3.868 RESID 58 (R): HA 3.243 3.243 3.900 -0.657 RESID 58 (R): C 174.617 174.617 176.915 -2.298 RESID 58 (R): CA 57.402 57.402 57.431 -0.029 RESID 58 (R): CB 25.671 25.671 27.013 -1.342 RESID 58 (R): H 9.491 9.491 8.857 0.634 RESID 59 (C): N 113.341 113.341 113.812 -0.471 RESID 59 (C): HA 4.456 4.456 4.545 -0.089 RESID 59 (C): C 173.236 173.236 175.891 -2.655 RESID 59 (C): CA 56.422 56.422 58.818 -2.396 RESID 59 (C): CB 44.321 44.321 27.664 16.657 RESID 59 (C): H 7.797 7.797 7.964 -0.167 RESID 60 (N): N 121.757 121.757 120.954 0.803 RESID 60 (N): HA 4.724 4.724 4.652 0.072 RESID 60 (N): C 172.744 172.744 174.036 -1.292 RESID 60 (N): CA 52.040 52.040 51.535 0.505 RESID 60 (N): CB 36.021 36.021 36.308 -0.287 RESID 60 (N): H 9.079 9.079 8.473 0.606 N HA C CA CB H RESID 3 (C): -0.354 -0.037 -0.050 -7.263 9.503 -0.247 RESID 4 (H): -3.722 0.453 -0.087 -0.810 -3.305 0.311 RESID 5 (N): -2.669 -0.118 -2.519 -1.060 -2.466 0.245 RESID 6 (Q): 7.484 0.237 -1.602 -1.312 -3.344 1.435 RESID 7 (Q): 0.258 -0.194 -0.388 -0.003 -1.781 0.058 RESID 8 (S): -0.949 -0.182 -0.785 -1.358 -0.703 0.704 RESID 9 (S): 1.347 0.084 -1.683 -1.622 -1.582 -0.197 RESID 10 (Q): -0.592 0.128 -1.629 -1.009 -1.486 0.630 RESID 11 (P): ----- 0.069 -0.717 -1.584 -1.103 ----- RESID 12 (P): ----- -0.563 -0.074 -0.772 -0.816 ----- RESID 13 (T): -2.609 -0.035 1.961 0.139 0.543 -0.403 RESID 14 (T): 3.613 0.355 -0.930 -1.090 -0.259 0.442 RESID 15 (K): -2.121 -0.076 -1.660 -1.497 -1.942 0.016 RESID 16 (T): 0.613 -0.086 -0.996 -1.224 -0.985 0.266 RESID 17 (C): -0.282 0.311 -0.710 -6.502 12.356 0.237 RESID 18 (S): -0.467 -0.053 -1.214 -1.007 -1.844 0.291 RESID 19 (G): -1.252 ----- -0.350 -0.832 ----- -0.173 RESID 20 (E): -0.993 -0.126 -0.062 0.627 -1.597 -0.200 RESID 21 (T): 0.691 -0.062 0.212 -1.108 -0.912 0.324 RESID 22 (N): 0.247 0.139 -0.133 -1.111 1.054 -0.052 RESID 23 (C): -1.780 0.632 0.333 -6.979 9.841 0.239 RESID 24 (Y): -5.548 0.320 0.695 0.522 -1.038 -0.065 RESID 25 (K): 3.066 0.476 -2.490 -0.537 1.023 0.330 RESID 26 (K): 1.669 0.019 -2.218 -1.326 1.669 0.840 RESID 27 (W): 1.748 0.481 -0.817 -0.601 0.809 0.447 RESID 28 (W): 0.418 -0.097 -1.647 -0.335 -0.462 -0.171 RESID 29 (S): -2.087 0.823 -0.572 -1.024 0.390 -0.091 RESID 30 (D): 3.124 -0.057 0.693 -0.841 -2.141 0.774 RESID 31 (H): 0.304 -0.109 -1.033 -0.306 -2.847 0.475 RESID 32 (R): -0.743 -0.271 -0.641 -1.137 -2.491 0.379 RESID 33 (G): 2.355 ----- -1.175 -0.807 ----- 0.511 RESID 34 (T): 0.745 0.196 -1.072 -1.647 0.266 0.084 RESID 35 (I): 3.093 0.074 -1.033 -1.362 -0.609 0.576 RESID 36 (I): -4.979 0.401 -0.200 -1.235 0.484 -0.703 RESID 37 (E): 0.850 -0.003 -1.603 -0.937 0.346 0.662 RESID 38 (R): -0.666 0.549 -0.715 -1.267 -0.444 -0.027 RESID 39 (G): -2.741 ----- -0.694 0.495 ----- -0.504 RESID 40 (C): -1.938 0.524 -2.127 -4.080 16.716 0.044 RESID 41 (G): -2.247 ----- -2.337 -1.987 ----- 0.191 RESID 42 (C): -7.824 0.020 -3.017 -3.752 11.177 -0.502 RESID 43 (P): ----- -0.188 -1.572 -0.896 -1.838 ----- RESID 44 (K): -2.657 -0.356 0.211 -0.494 -1.829 -0.280 RESID 45 (V): -0.568 0.139 -0.947 -2.319 0.268 0.054 RESID 46 (K): 1.252 -0.126 -2.102 -0.629 -0.397 -0.317 RESID 47 (P): ----- 0.095 -1.049 -1.111 -0.973 ----- RESID 48 (G): 1.429 ----- -1.073 -0.693 ----- 0.119 RESID 49 (V): -0.556 0.148 -1.256 -1.161 -0.235 0.003 RESID 50 (N): 1.244 -0.333 -1.080 0.253 -1.619 -0.144 RESID 51 (L): -0.344 -0.109 -0.586 -0.453 0.356 -0.095 RESID 52 (N): 2.194 0.152 -0.184 -0.438 0.275 0.704 RESID 53 (C): 0.046 -0.048 -3.598 -4.829 13.824 0.109 RESID 54 (C): -0.759 0.402 0.256 -4.340 14.256 0.263 RESID 55 (R): -3.400 0.217 -0.707 0.495 1.818 -0.039 RESID 56 (T): -2.059 0.034 -0.549 -0.435 -0.704 -0.261 RESID 57 (D): -4.387 0.138 -0.352 -1.302 -0.470 -0.278 RESID 58 (R): -3.868 -0.657 -2.298 -0.029 -1.342 0.634 RESID 59 (C): -0.471 -0.089 -2.655 -2.396 16.657 -0.167 RESID 60 (N): 0.803 0.072 -1.292 0.505 -0.287 0.606 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 55 Average Difference: 0.413 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 64 Average Difference: -0.069 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 59 Average Difference: 0.969 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 2.167 ppm Count: 59 Average Difference: 1.370 +/- 1.694 ppm DATA CS_STAT_INFO CB RMS: 5.294 ppm Count: 54 Average Difference: -1.257 +/- 5.191 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 55 Average Difference: -0.159 +/- 0.406 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.218 4.517 RESID 2 (E): HA 5.038 5.038 5.207 -0.169 RESID 2 (E): C 174.236 174.236 175.453 -1.217 RESID 2 (E): CA 53.432 53.432 54.256 -0.824 RESID 2 (E): CB 30.992 30.992 33.001 -2.009 RESID 2 (E): H 8.870 8.870 8.268 0.602 RESID 3 (C): N 120.495 120.495 120.566 -0.071 RESID 3 (C): HA 5.051 5.051 5.098 -0.047 RESID 3 (C): C 174.727 174.727 174.794 -0.067 RESID 3 (C): CA 50.417 50.417 57.734 -7.317 RESID 3 (C): CB 39.929 39.929 30.467 9.462 RESID 3 (C): H 8.664 8.664 8.906 -0.242 RESID 4 (H): N 120.439 120.439 124.236 -3.797 RESID 4 (H): HA 5.171 5.171 4.695 0.476 RESID 4 (H): C 175.445 175.445 175.452 -0.007 RESID 4 (H): CA 57.135 57.135 57.990 -0.855 RESID 4 (H): CB 27.353 27.353 30.672 -3.319 RESID 4 (H): H 9.647 9.647 9.286 0.361 RESID 5 (N): N 116.539 116.539 119.182 -2.643 RESID 5 (N): HA 4.798 4.798 4.916 -0.118 RESID 5 (N): C 173.159 173.159 175.690 -2.531 RESID 5 (N): CA 51.110 51.110 52.206 -1.097 RESID 5 (N): CB 37.952 37.952 40.456 -2.504 RESID 5 (N): H 8.284 8.284 8.037 0.247 RESID 6 (Q): N 126.434 126.434 118.134 8.300 RESID 6 (Q): HA 4.508 4.508 4.308 0.200 RESID 6 (Q): C 173.856 173.856 175.147 -1.291 RESID 6 (Q): CA 54.973 54.973 56.275 -1.302 RESID 6 (Q): CB 25.850 25.850 29.160 -3.310 RESID 6 (Q): H 9.069 9.069 7.628 1.441 RESID 7 (Q): N 121.867 121.867 122.137 -0.270 RESID 7 (Q): HA 4.735 4.735 5.024 -0.289 RESID 7 (Q): C 175.782 175.782 176.236 -0.454 RESID 7 (Q): CA 53.731 53.731 54.440 -0.709 RESID 7 (Q): CB 29.925 29.925 31.275 -1.350 RESID 7 (Q): H 8.393 8.393 8.395 -0.002 RESID 8 (S): N 116.084 116.084 116.571 -0.487 RESID 8 (S): HA 3.836 3.836 3.945 -0.109 RESID 8 (S): C 173.893 173.893 175.857 -1.964 RESID 8 (S): CA 59.315 59.315 60.850 -1.535 RESID 8 (S): CB 61.573 61.573 62.565 -0.992 RESID 8 (S): H 9.651 9.651 8.853 0.798 RESID 9 (S): N 119.720 119.720 118.910 0.810 RESID 9 (S): HA 4.623 4.623 4.418 0.205 RESID 9 (S): C 173.119 173.119 174.781 -1.662 RESID 9 (S): CA 56.718 56.718 59.028 -2.310 RESID 9 (S): CB 61.958 61.958 63.234 -1.276 RESID 9 (S): H 8.253 8.253 8.484 -0.231 RESID 10 (Q): N 121.130 121.130 121.620 -0.490 RESID 10 (Q): HA 4.297 4.297 4.194 0.103 RESID 10 (Q): C 172.098 172.098 174.040 -1.942 RESID 10 (Q): CA 54.310 54.310 55.058 -0.748 RESID 10 (Q): CB 26.550 26.550 27.699 -1.149 RESID 10 (Q): H 8.038 8.038 7.486 0.552 RESID 11 (P): HA 4.529 4.529 4.436 0.093 RESID 11 (P): C 174.059 174.059 174.768 -0.709 RESID 11 (P): CA 60.718 60.718 62.387 -1.669 RESID 11 (P): CB 30.046 30.046 31.352 -1.306 RESID 12 (P): HA 3.775 3.775 4.335 -0.560 RESID 12 (P): C 175.895 175.895 176.053 -0.158 RESID 12 (P): CA 62.814 62.814 63.585 -0.771 RESID 12 (P): CB 31.256 31.256 32.087 -0.831 RESID 13 (T): N 113.795 113.795 116.124 -2.329 RESID 13 (T): HA 4.720 4.720 4.768 -0.048 RESID 13 (T): C 174.613 174.613 172.597 2.016 RESID 13 (T): CA 59.608 59.608 59.458 0.150 RESID 13 (T): CB 72.165 72.165 71.697 0.468 RESID 13 (T): H 7.918 7.918 8.237 -0.319 RESID 14 (T): N 113.678 113.678 109.757 3.921 RESID 14 (T): HA 4.996 4.996 4.726 0.270 RESID 14 (T): C 172.085 172.085 173.053 -0.968 RESID 14 (T): CA 59.268 59.268 60.230 -0.962 RESID 14 (T): CB 71.359 71.359 71.629 -0.270 RESID 14 (T): H 8.612 8.612 8.191 0.421 RESID 15 (K): N 118.848 118.848 120.933 -2.085 RESID 15 (K): HA 4.623 4.623 4.707 -0.084 RESID 15 (K): C 173.408 173.408 175.101 -1.693 RESID 15 (K): CA 53.470 53.470 55.299 -1.829 RESID 15 (K): CB 35.389 35.389 37.294 -1.905 RESID 15 (K): H 8.719 8.719 8.687 0.032 RESID 16 (T): N 119.522 119.522 118.950 0.572 RESID 16 (T): HA 4.466 4.466 4.532 -0.066 RESID 16 (T): C 173.947 173.947 174.740 -0.793 RESID 16 (T): CA 62.004 62.004 63.356 -1.352 RESID 16 (T): CB 68.162 68.162 69.166 -1.004 RESID 16 (T): H 8.568 8.568 8.306 0.262 RESID 17 (C): N 126.659 126.659 126.746 -0.087 RESID 17 (C): HA 4.801 4.801 4.530 0.271 RESID 17 (C): C 174.293 174.293 175.490 -1.197 RESID 17 (C): CA 52.113 52.113 58.057 -5.944 RESID 17 (C): CB 38.548 38.548 26.070 12.478 RESID 17 (C): H 8.806 8.806 8.483 0.323 RESID 18 (S): N 120.410 120.410 121.525 -1.115 RESID 18 (S): HA 4.478 4.478 4.572 -0.094 RESID 18 (S): C 174.252 174.252 175.239 -0.987 RESID 18 (S): CA 57.546 57.546 58.024 -0.478 RESID 18 (S): CB 61.955 61.955 63.972 -2.017 RESID 18 (S): H 8.896 8.896 8.514 0.382 RESID 19 (G): N 112.665 112.665 113.680 -1.015 RESID 19 (G): C 173.293 173.293 173.766 -0.473 RESID 19 (G): CA 44.670 44.670 45.460 -0.790 RESID 19 (G): H 8.571 8.571 8.837 -0.266 RESID 20 (E): N 118.512 118.512 119.097 -0.585 RESID 20 (E): HA 4.568 4.568 4.660 -0.092 RESID 20 (E): C 175.322 175.322 174.819 0.503 RESID 20 (E): CA 55.447 55.447 54.992 0.455 RESID 20 (E): CB 30.258 30.258 31.775 -1.517 RESID 20 (E): H 7.771 7.771 7.989 -0.218 RESID 21 (T): N 110.032 110.032 109.745 0.287 RESID 21 (T): HA 4.368 4.368 4.443 -0.075 RESID 21 (T): C 173.117 173.117 173.067 0.050 RESID 21 (T): CA 60.519 60.519 61.388 -0.869 RESID 21 (T): CB 68.968 68.968 69.726 -0.758 RESID 21 (T): H 8.675 8.675 8.339 0.336 RESID 22 (N): N 119.136 119.136 118.172 0.964 RESID 22 (N): HA 5.456 5.456 5.322 0.134 RESID 22 (N): C 173.107 173.107 173.268 -0.161 RESID 22 (N): CA 51.367 51.367 52.364 -0.997 RESID 22 (N): CB 43.937 43.937 42.861 1.076 RESID 22 (N): H 7.818 7.818 7.820 -0.002 RESID 23 (C): N 116.239 116.239 118.099 -1.860 RESID 23 (C): HA 5.612 5.612 4.970 0.642 RESID 23 (C): C 174.106 174.106 173.774 0.332 RESID 23 (C): CA 51.759 51.759 58.749 -6.990 RESID 23 (C): CB 38.731 38.731 28.852 9.879 RESID 23 (C): H 9.265 9.265 9.055 0.210 RESID 24 (Y): N 113.685 113.685 119.337 -5.652 RESID 24 (Y): HA 6.220 6.220 5.900 0.320 RESID 24 (Y): C 174.535 174.535 173.782 0.753 RESID 24 (Y): CA 55.456 55.456 54.937 0.519 RESID 24 (Y): CB 41.038 41.038 42.037 -0.999 RESID 24 (Y): H 8.741 8.741 8.814 -0.073 RESID 25 (K): N 125.693 125.693 122.655 3.038 RESID 25 (K): HA 5.087 5.087 4.619 0.468 RESID 25 (K): C 172.539 172.539 175.062 -2.523 RESID 25 (K): CA 55.316 55.316 55.936 -0.620 RESID 25 (K): CB 36.420 36.420 35.375 1.045 RESID 25 (K): H 9.104 9.104 8.764 0.340 RESID 26 (K): N 129.854 129.854 128.162 1.692 RESID 26 (K): HA 5.899 5.899 5.869 0.030 RESID 26 (K): C 173.815 173.815 175.993 -2.178 RESID 26 (K): CA 53.381 53.381 54.675 -1.294 RESID 26 (K): CB 37.099 37.099 35.395 1.704 RESID 26 (K): H 9.982 9.982 9.192 0.790 RESID 27 (W): N 123.412 123.412 121.513 1.899 RESID 27 (W): HA 6.212 6.212 5.757 0.455 RESID 27 (W): C 172.810 172.810 173.649 -0.839 RESID 27 (W): CA 56.267 56.267 56.856 -0.589 RESID 27 (W): CB 33.374 33.374 32.620 0.754 RESID 27 (W): H 9.119 9.119 8.656 0.463 RESID 28 (W): N 120.984 120.984 121.384 -0.400 RESID 28 (W): HA 5.017 5.017 5.160 -0.143 RESID 28 (W): C 171.959 171.959 173.878 -1.919 RESID 28 (W): CA 56.106 56.106 56.709 -0.603 RESID 28 (W): CB 30.758 30.758 31.457 -0.699 RESID 28 (W): H 8.679 8.679 8.862 -0.183 RESID 29 (S): N 113.876 113.876 114.811 -0.935 RESID 29 (S): HA 5.246 5.246 4.535 0.711 RESID 29 (S): C 173.021 173.021 173.886 -0.865 RESID 29 (S): CA 56.493 56.493 57.578 -1.085 RESID 29 (S): CB 64.345 64.345 64.534 -0.189 RESID 29 (S): H 8.552 8.552 8.564 -0.012 RESID 30 (D): N 125.122 125.122 120.667 4.455 RESID 30 (D): HA 4.825 4.825 4.862 -0.037 RESID 30 (D): C 175.923 175.923 175.176 0.747 RESID 30 (D): CA 52.176 52.176 53.163 -0.987 RESID 30 (D): CB 41.496 41.496 43.662 -2.166 RESID 30 (D): H 8.596 8.596 7.999 0.597 RESID 31 (H): N 117.632 117.632 118.222 -0.590 RESID 31 (H): HA 4.386 4.386 4.496 -0.110 RESID 31 (H): C 174.685 174.685 175.723 -1.038 RESID 31 (H): CA 57.535 57.535 57.976 -0.441 RESID 31 (H): CB 27.086 27.086 30.135 -3.049 RESID 31 (H): H 8.772 8.772 8.614 0.158 RESID 32 (R): N 117.896 117.896 118.012 -0.116 RESID 32 (R): HA 4.202 4.202 4.436 -0.234 RESID 32 (R): C 175.318 175.318 176.356 -1.038 RESID 32 (R): CA 55.834 55.834 55.836 -0.002 RESID 32 (R): CB 29.508 29.508 32.163 -2.655 RESID 32 (R): H 8.678 8.678 8.036 0.642 RESID 33 (G): N 108.623 108.623 106.579 2.044 RESID 33 (G): C 171.412 171.412 172.664 -1.252 RESID 33 (G): CA 43.657 43.657 44.658 -1.001 RESID 33 (G): H 7.904 7.904 7.475 0.429 RESID 34 (T): N 117.635 117.635 116.073 1.562 RESID 34 (T): HA 4.623 4.623 4.503 0.120 RESID 34 (T): C 172.818 172.818 174.015 -1.197 RESID 34 (T): CA 61.783 61.783 63.012 -1.229 RESID 34 (T): CB 69.196 69.196 69.099 0.097 RESID 34 (T): H 8.322 8.322 8.239 0.083 RESID 35 (I): N 131.385 131.385 128.533 2.852 RESID 35 (I): HA 3.877 3.877 3.803 0.074 RESID 35 (I): C 173.094 173.094 174.129 -1.035 RESID 35 (I): CA 59.088 59.088 60.368 -1.280 RESID 35 (I): CB 37.467 37.467 38.524 -1.057 RESID 35 (I): H 8.643 8.643 8.072 0.571 RESID 36 (I): N 121.317 121.317 126.594 -5.277 RESID 36 (I): HA 5.131 5.131 4.754 0.377 RESID 36 (I): C 174.646 174.646 175.188 -0.542 RESID 36 (I): CA 58.817 58.817 59.988 -1.171 RESID 36 (I): CB 40.952 40.952 40.602 0.350 RESID 36 (I): H 7.462 7.462 8.038 -0.576 RESID 37 (E): N 128.954 128.954 127.525 1.429 RESID 37 (E): HA 4.897 4.897 4.917 -0.020 RESID 37 (E): C 173.236 173.236 175.094 -1.858 RESID 37 (E): CA 53.724 53.724 55.064 -1.340 RESID 37 (E): CB 33.639 33.639 32.688 0.952 RESID 37 (E): H 9.888 9.888 9.300 0.588 RESID 38 (R): N 123.859 123.859 123.354 0.505 RESID 38 (R): HA 4.835 4.835 4.520 0.315 RESID 38 (R): C 174.209 174.209 175.438 -1.229 RESID 38 (R): CA 52.930 52.930 53.997 -1.067 RESID 38 (R): CB 33.980 33.980 34.144 -0.164 RESID 38 (R): H 8.661 8.661 8.209 0.452 RESID 39 (G): N 104.392 104.392 107.082 -2.690 RESID 39 (G): C 171.159 171.159 171.767 -0.608 RESID 39 (G): CA 45.442 45.442 44.969 0.473 RESID 39 (G): H 6.267 6.267 7.039 -0.772 RESID 40 (C): N 118.836 118.836 120.375 -1.539 RESID 40 (C): HA 5.185 5.185 4.654 0.531 RESID 40 (C): C 174.093 174.093 176.254 -2.161 RESID 40 (C): CA 55.413 55.413 59.545 -4.132 RESID 40 (C): CB 43.610 43.610 27.029 16.581 RESID 40 (C): H 8.693 8.693 8.674 0.019 RESID 41 (G): N 111.168 111.168 113.053 -1.885 RESID 41 (G): C 169.975 169.975 172.266 -2.291 RESID 41 (G): CA 43.139 43.139 45.223 -2.084 RESID 41 (G): H 9.237 9.237 9.085 0.152 RESID 42 (C): N 113.121 113.121 122.582 -9.461 RESID 42 (C): HA 5.069 5.069 5.025 0.044 RESID 42 (C): C 170.387 170.387 172.900 -2.513 RESID 42 (C): CA 52.343 52.343 56.186 -3.843 RESID 42 (C): CB 36.986 36.986 26.683 10.303 RESID 42 (C): H 8.058 8.058 8.519 -0.461 RESID 43 (P): HA 4.255 4.255 4.431 -0.176 RESID 43 (P): C 173.571 173.571 175.201 -1.630 RESID 43 (P): CA 61.477 61.477 62.553 -1.075 RESID 43 (P): CB 31.517 31.517 32.379 -0.862 RESID 44 (K): N 116.977 116.977 119.042 -2.065 RESID 44 (K): HA 4.159 4.159 4.470 -0.311 RESID 44 (K): C 176.592 176.592 176.389 0.203 RESID 44 (K): CA 55.063 55.063 55.562 -0.499 RESID 44 (K): CB 31.648 31.648 33.552 -1.904 RESID 44 (K): H 7.767 7.767 8.211 -0.444 RESID 45 (V): N 116.938 116.938 120.123 -3.185 RESID 45 (V): HA 4.406 4.406 4.319 0.087 RESID 45 (V): C 174.435 174.435 175.248 -0.813 RESID 45 (V): CA 58.381 58.381 60.284 -1.903 RESID 45 (V): CB 34.085 34.085 34.366 -0.281 RESID 45 (V): H 8.127 8.127 8.082 0.045 RESID 46 (K): N 122.896 122.896 121.815 1.081 RESID 46 (K): HA 4.396 4.396 4.515 -0.119 RESID 46 (K): C 172.594 172.594 174.785 -2.191 RESID 46 (K): CA 53.383 53.383 54.121 -0.738 RESID 46 (K): CB 31.283 31.283 31.519 -0.236 RESID 46 (K): H 7.863 7.863 8.094 -0.231 RESID 47 (P): HA 4.239 4.239 4.141 0.098 RESID 47 (P): C 176.608 176.608 177.687 -1.079 RESID 47 (P): CA 63.159 63.159 64.264 -1.105 RESID 47 (P): CB 30.650 30.650 31.628 -0.978 RESID 48 (G): N 112.179 112.179 111.198 0.981 RESID 48 (G): C 172.916 172.916 173.952 -1.036 RESID 48 (G): CA 44.122 44.122 44.742 -0.620 RESID 48 (G): H 8.585 8.585 8.473 0.112 RESID 49 (V): N 121.312 121.312 121.842 -0.530 RESID 49 (V): HA 4.036 4.036 3.850 0.186 RESID 49 (V): C 173.875 173.875 174.881 -1.006 RESID 49 (V): CA 61.147 61.147 62.141 -0.994 RESID 49 (V): CB 31.780 31.780 32.097 -0.317 RESID 49 (V): H 7.545 7.545 7.577 -0.032 RESID 50 (N): N 124.651 124.651 123.638 1.013 RESID 50 (N): HA 4.275 4.275 4.585 -0.310 RESID 50 (N): C 171.865 171.865 172.953 -1.088 RESID 50 (N): CA 52.193 52.193 52.053 0.140 RESID 50 (N): CB 37.780 37.780 39.321 -1.541 RESID 50 (N): H 8.216 8.216 8.325 -0.109 RESID 51 (L): N 122.116 122.116 122.568 -0.452 RESID 51 (L): HA 5.213 5.213 5.298 -0.085 RESID 51 (L): C 174.585 174.585 175.257 -0.672 RESID 51 (L): CA 53.287 53.287 54.090 -0.803 RESID 51 (L): CB 46.262 46.262 46.090 0.172 RESID 51 (L): H 8.096 8.096 8.157 -0.061 RESID 52 (N): N 124.854 124.854 122.749 2.105 RESID 52 (N): HA 5.166 5.166 5.038 0.128 RESID 52 (N): C 173.251 173.251 173.940 -0.689 RESID 52 (N): CA 51.886 51.886 52.792 -0.906 RESID 52 (N): CB 41.606 41.606 41.856 -0.250 RESID 52 (N): H 9.387 9.387 8.622 0.765 RESID 53 (C): N 122.521 122.521 122.403 0.118 RESID 53 (C): HA 5.847 5.847 5.887 -0.040 RESID 53 (C): C 171.442 171.442 174.577 -3.135 RESID 53 (C): CA 52.930 52.930 57.658 -4.728 RESID 53 (C): CB 42.537 42.537 28.745 13.792 RESID 53 (C): H 8.933 8.933 8.765 0.168 RESID 54 (C): N 120.045 120.045 120.713 -0.668 RESID 54 (C): HA 5.202 5.202 4.822 0.380 RESID 54 (C): C 173.402 173.402 173.155 0.247 RESID 54 (C): CA 53.439 53.439 57.534 -4.095 RESID 54 (C): CB 45.084 45.084 30.866 14.218 RESID 54 (C): H 9.383 9.383 9.092 0.291 RESID 55 (R): N 118.394 118.394 121.639 -3.245 RESID 55 (R): HA 5.002 5.002 4.828 0.174 RESID 55 (R): C 174.778 174.778 175.335 -0.557 RESID 55 (R): CA 56.073 56.073 55.609 0.464 RESID 55 (R): CB 31.457 31.457 30.027 1.430 RESID 55 (R): H 8.786 8.786 8.811 -0.025 RESID 56 (T): N 110.430 110.430 112.492 -2.062 RESID 56 (T): HA 4.690 4.690 4.594 0.096 RESID 56 (T): C 172.583 172.583 173.176 -0.593 RESID 56 (T): CA 59.078 59.078 59.867 -0.789 RESID 56 (T): CB 70.956 70.956 71.422 -0.466 RESID 56 (T): H 7.421 7.421 7.680 -0.259 RESID 57 (D): N 119.012 119.012 123.558 -4.546 RESID 57 (D): HA 4.669 4.669 4.548 0.121 RESID 57 (D): C 176.660 176.660 177.046 -0.386 RESID 57 (D): CA 54.956 54.956 56.102 -1.146 RESID 57 (D): CB 40.615 40.615 41.108 -0.493 RESID 57 (D): H 8.227 8.227 8.435 -0.208 RESID 58 (R): N 112.926 112.926 116.818 -3.892 RESID 58 (R): HA 3.243 3.243 3.901 -0.658 RESID 58 (R): C 174.617 174.617 176.882 -2.265 RESID 58 (R): CA 57.402 57.402 57.451 -0.049 RESID 58 (R): CB 25.671 25.671 27.016 -1.345 RESID 58 (R): H 9.491 9.491 8.846 0.645 RESID 59 (C): N 113.341 113.341 113.852 -0.511 RESID 59 (C): HA 4.456 4.456 4.541 -0.085 RESID 59 (C): C 173.236 173.236 175.954 -2.718 RESID 59 (C): CA 56.422 56.422 58.879 -2.457 RESID 59 (C): CB 44.321 44.321 27.759 16.562 RESID 59 (C): H 7.797 7.797 7.968 -0.171 RESID 60 (N): N 121.757 121.757 120.901 0.856 RESID 60 (N): HA 4.724 4.724 4.624 0.100 RESID 60 (N): C 172.744 172.744 173.947 -1.203 RESID 60 (N): CA 52.040 52.040 51.930 0.110 RESID 60 (N): CB 36.021 36.021 36.321 -0.300 RESID 60 (N): H 9.079 9.079 8.477 0.602 N HA C CA CB H RESID 3 (C): -0.071 -0.047 -0.067 -7.317 9.462 -0.242 RESID 4 (H): -3.797 0.476 -0.007 -0.855 -3.319 0.361 RESID 5 (N): -2.643 -0.118 -2.531 -1.097 -2.504 0.247 RESID 6 (Q): 8.300 0.200 -1.291 -1.302 -3.310 1.441 RESID 7 (Q): -0.270 -0.289 -0.454 -0.709 -1.350 -0.002 RESID 8 (S): -0.487 -0.109 -1.964 -1.535 -0.992 0.798 RESID 9 (S): 0.810 0.205 -1.662 -2.310 -1.276 -0.231 RESID 10 (Q): -0.490 0.103 -1.942 -0.748 -1.149 0.552 RESID 11 (P): ----- 0.093 -0.709 -1.669 -1.306 ----- RESID 12 (P): ----- -0.560 -0.158 -0.771 -0.831 ----- RESID 13 (T): -2.329 -0.048 2.016 0.150 0.468 -0.319 RESID 14 (T): 3.921 0.270 -0.968 -0.962 -0.270 0.421 RESID 15 (K): -2.085 -0.084 -1.693 -1.829 -1.905 0.032 RESID 16 (T): 0.572 -0.066 -0.793 -1.352 -1.004 0.262 RESID 17 (C): -0.087 0.271 -1.197 -5.944 12.478 0.323 RESID 18 (S): -1.115 -0.094 -0.987 -0.478 -2.017 0.382 RESID 19 (G): -1.015 ----- -0.473 -0.790 ----- -0.266 RESID 20 (E): -0.585 -0.092 0.503 0.455 -1.517 -0.218 RESID 21 (T): 0.287 -0.075 0.050 -0.869 -0.758 0.336 RESID 22 (N): 0.964 0.134 -0.161 -0.997 1.076 -0.002 RESID 23 (C): -1.860 0.642 0.332 -6.990 9.879 0.210 RESID 24 (Y): -5.652 0.320 0.753 0.519 -0.999 -0.073 RESID 25 (K): 3.038 0.468 -2.523 -0.620 1.045 0.340 RESID 26 (K): 1.692 0.030 -2.178 -1.294 1.704 0.790 RESID 27 (W): 1.899 0.455 -0.839 -0.589 0.754 0.463 RESID 28 (W): -0.400 -0.143 -1.919 -0.603 -0.699 -0.183 RESID 29 (S): -0.935 0.711 -0.865 -1.085 -0.189 -0.012 RESID 30 (D): 4.455 -0.037 0.747 -0.987 -2.166 0.597 RESID 31 (H): -0.590 -0.110 -1.038 -0.441 -3.049 0.158 RESID 32 (R): -0.116 -0.234 -1.038 -0.002 -2.655 0.642 RESID 33 (G): 2.044 ----- -1.252 -1.001 ----- 0.429 RESID 34 (T): 1.562 0.120 -1.197 -1.229 0.097 0.083 RESID 35 (I): 2.852 0.074 -1.035 -1.280 -1.057 0.571 RESID 36 (I): -5.277 0.377 -0.542 -1.171 0.350 -0.576 RESID 37 (E): 1.429 -0.020 -1.858 -1.340 0.952 0.588 RESID 38 (R): 0.505 0.315 -1.229 -1.067 -0.164 0.452 RESID 39 (G): -2.690 ----- -0.608 0.473 ----- -0.772 RESID 40 (C): -1.539 0.531 -2.161 -4.132 16.581 0.019 RESID 41 (G): -1.885 ----- -2.291 -2.084 ----- 0.152 RESID 42 (C): -9.461 0.044 -2.513 -3.843 10.303 -0.461 RESID 43 (P): ----- -0.176 -1.630 -1.075 -0.862 ----- RESID 44 (K): -2.065 -0.311 0.203 -0.499 -1.904 -0.444 RESID 45 (V): -3.185 0.087 -0.813 -1.903 -0.281 0.045 RESID 46 (K): 1.081 -0.119 -2.191 -0.738 -0.236 -0.231 RESID 47 (P): ----- 0.098 -1.079 -1.105 -0.978 ----- RESID 48 (G): 0.981 ----- -1.036 -0.620 ----- 0.112 RESID 49 (V): -0.530 0.186 -1.006 -0.994 -0.317 -0.032 RESID 50 (N): 1.013 -0.310 -1.088 0.140 -1.541 -0.109 RESID 51 (L): -0.452 -0.085 -0.672 -0.803 0.172 -0.061 RESID 52 (N): 2.105 0.128 -0.689 -0.906 -0.250 0.765 RESID 53 (C): 0.118 -0.040 -3.135 -4.728 13.792 0.168 RESID 54 (C): -0.668 0.380 0.247 -4.095 14.218 0.291 RESID 55 (R): -3.245 0.174 -0.557 0.464 1.430 -0.025 RESID 56 (T): -2.062 0.096 -0.593 -0.789 -0.466 -0.259 RESID 57 (D): -4.546 0.121 -0.386 -1.146 -0.493 -0.208 RESID 58 (R): -3.892 -0.658 -2.265 -0.049 -1.345 0.645 RESID 59 (C): -0.511 -0.085 -2.718 -2.457 16.562 -0.171 RESID 60 (N): 0.856 0.100 -1.203 0.110 -0.300 0.602 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 55 Average Difference: 0.392 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 64 Average Difference: -0.066 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.401 ppm Count: 59 Average Difference: 1.010 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 2.141 ppm Count: 59 Average Difference: 1.385 +/- 1.646 ppm DATA CS_STAT_INFO CB RMS: 5.245 ppm Count: 54 Average Difference: -1.220 +/- 5.149 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 55 Average Difference: -0.163 +/- 0.408 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.729 4.006 RESID 2 (E): HA 5.038 5.038 5.193 -0.155 RESID 2 (E): C 174.236 174.236 175.701 -1.465 RESID 2 (E): CA 53.432 53.432 54.404 -0.972 RESID 2 (E): CB 30.992 30.992 32.528 -1.536 RESID 2 (E): H 8.870 8.870 8.259 0.611 RESID 3 (C): N 120.495 120.495 120.652 -0.157 RESID 3 (C): HA 5.051 5.051 5.071 -0.020 RESID 3 (C): C 174.727 174.727 174.554 0.173 RESID 3 (C): CA 50.417 50.417 57.767 -7.350 RESID 3 (C): CB 39.929 39.929 30.616 9.313 RESID 3 (C): H 8.664 8.664 8.935 -0.271 RESID 4 (H): N 120.439 120.439 125.134 -4.695 RESID 4 (H): HA 5.171 5.171 4.671 0.500 RESID 4 (H): C 175.445 175.445 175.471 -0.026 RESID 4 (H): CA 57.135 57.135 57.840 -0.705 RESID 4 (H): CB 27.353 27.353 30.537 -3.184 RESID 4 (H): H 9.647 9.647 9.297 0.350 RESID 5 (N): N 116.539 116.539 121.147 -4.608 RESID 5 (N): HA 4.798 4.798 4.849 -0.051 RESID 5 (N): C 173.159 173.159 174.872 -1.713 RESID 5 (N): CA 51.110 51.110 52.161 -1.052 RESID 5 (N): CB 37.952 37.952 39.998 -2.046 RESID 5 (N): H 8.284 8.284 7.976 0.308 RESID 6 (Q): N 126.434 126.434 117.475 8.959 RESID 6 (Q): HA 4.508 4.508 4.322 0.186 RESID 6 (Q): C 173.856 173.856 174.730 -0.874 RESID 6 (Q): CA 54.973 54.973 55.986 -1.013 RESID 6 (Q): CB 25.850 25.850 29.638 -3.788 RESID 6 (Q): H 9.069 9.069 7.585 1.484 RESID 7 (Q): N 121.867 121.867 123.743 -1.876 RESID 7 (Q): HA 4.735 4.735 4.825 -0.090 RESID 7 (Q): C 175.782 175.782 175.910 -0.128 RESID 7 (Q): CA 53.731 53.731 54.038 -0.307 RESID 7 (Q): CB 29.925 29.925 31.456 -1.531 RESID 7 (Q): H 8.393 8.393 8.348 0.045 RESID 8 (S): N 116.084 116.084 118.689 -2.605 RESID 8 (S): HA 3.836 3.836 3.938 -0.102 RESID 8 (S): C 173.893 173.893 175.666 -1.773 RESID 8 (S): CA 59.315 59.315 60.316 -1.001 RESID 8 (S): CB 61.573 61.573 62.459 -0.886 RESID 8 (S): H 9.651 9.651 8.964 0.687 RESID 9 (S): N 119.720 119.720 117.227 2.493 RESID 9 (S): HA 4.623 4.623 4.442 0.181 RESID 9 (S): C 173.119 173.119 175.054 -1.935 RESID 9 (S): CA 56.718 56.718 58.190 -1.472 RESID 9 (S): CB 61.958 61.958 63.247 -1.289 RESID 9 (S): H 8.253 8.253 8.468 -0.215 RESID 10 (Q): N 121.130 121.130 123.420 -2.290 RESID 10 (Q): HA 4.297 4.297 4.195 0.102 RESID 10 (Q): C 172.098 172.098 174.086 -1.988 RESID 10 (Q): CA 54.310 54.310 55.115 -0.805 RESID 10 (Q): CB 26.550 26.550 27.405 -0.855 RESID 10 (Q): H 8.038 8.038 7.550 0.488 RESID 11 (P): HA 4.529 4.529 4.426 0.103 RESID 11 (P): C 174.059 174.059 174.979 -0.920 RESID 11 (P): CA 60.718 60.718 62.362 -1.644 RESID 11 (P): CB 30.046 30.046 31.453 -1.407 RESID 12 (P): HA 3.775 3.775 4.340 -0.565 RESID 12 (P): C 175.895 175.895 176.065 -0.170 RESID 12 (P): CA 62.814 62.814 63.594 -0.780 RESID 12 (P): CB 31.256 31.256 32.302 -1.046 RESID 13 (T): N 113.795 113.795 116.483 -2.688 RESID 13 (T): HA 4.720 4.720 4.755 -0.035 RESID 13 (T): C 174.613 174.613 172.665 1.948 RESID 13 (T): CA 59.608 59.608 59.461 0.147 RESID 13 (T): CB 72.165 72.165 71.636 0.529 RESID 13 (T): H 7.918 7.918 8.322 -0.404 RESID 14 (T): N 113.678 113.678 109.586 4.092 RESID 14 (T): HA 4.996 4.996 4.678 0.318 RESID 14 (T): C 172.085 172.085 173.020 -0.935 RESID 14 (T): CA 59.268 59.268 60.290 -1.022 RESID 14 (T): CB 71.359 71.359 71.613 -0.254 RESID 14 (T): H 8.612 8.612 8.076 0.536 RESID 15 (K): N 118.848 118.848 120.879 -2.031 RESID 15 (K): HA 4.623 4.623 4.681 -0.058 RESID 15 (K): C 173.408 173.408 174.755 -1.347 RESID 15 (K): CA 53.470 53.470 54.875 -1.405 RESID 15 (K): CB 35.389 35.389 35.949 -0.560 RESID 15 (K): H 8.719 8.719 8.551 0.168 RESID 16 (T): N 119.522 119.522 120.288 -0.766 RESID 16 (T): HA 4.466 4.466 4.648 -0.182 RESID 16 (T): C 173.947 173.947 174.822 -0.875 RESID 16 (T): CA 62.004 62.004 62.301 -0.297 RESID 16 (T): CB 68.162 68.162 68.832 -0.670 RESID 16 (T): H 8.568 8.568 8.256 0.312 RESID 17 (C): N 126.659 126.659 127.640 -0.981 RESID 17 (C): HA 4.801 4.801 4.513 0.288 RESID 17 (C): C 174.293 174.293 175.230 -0.937 RESID 17 (C): CA 52.113 52.113 58.370 -6.257 RESID 17 (C): CB 38.548 38.548 26.199 12.349 RESID 17 (C): H 8.806 8.806 8.528 0.278 RESID 18 (S): N 120.410 120.410 121.170 -0.760 RESID 18 (S): HA 4.478 4.478 4.547 -0.069 RESID 18 (S): C 174.252 174.252 175.371 -1.119 RESID 18 (S): CA 57.546 57.546 58.194 -0.648 RESID 18 (S): CB 61.955 61.955 63.724 -1.769 RESID 18 (S): H 8.896 8.896 8.594 0.302 RESID 19 (G): N 112.665 112.665 113.863 -1.198 RESID 19 (G): C 173.293 173.293 173.777 -0.484 RESID 19 (G): CA 44.670 44.670 45.646 -0.976 RESID 19 (G): H 8.571 8.571 8.843 -0.272 RESID 20 (E): N 118.512 118.512 119.377 -0.865 RESID 20 (E): HA 4.568 4.568 4.647 -0.079 RESID 20 (E): C 175.322 175.322 175.319 0.003 RESID 20 (E): CA 55.447 55.447 54.959 0.488 RESID 20 (E): CB 30.258 30.258 31.600 -1.342 RESID 20 (E): H 7.771 7.771 8.005 -0.234 RESID 21 (T): N 110.032 110.032 108.882 1.150 RESID 21 (T): HA 4.368 4.368 4.458 -0.090 RESID 21 (T): C 173.117 173.117 173.079 0.038 RESID 21 (T): CA 60.519 60.519 61.355 -0.836 RESID 21 (T): CB 68.968 68.968 69.730 -0.762 RESID 21 (T): H 8.675 8.675 8.317 0.358 RESID 22 (N): N 119.136 119.136 118.814 0.322 RESID 22 (N): HA 5.456 5.456 5.355 0.101 RESID 22 (N): C 173.107 173.107 173.296 -0.189 RESID 22 (N): CA 51.367 51.367 52.358 -0.991 RESID 22 (N): CB 43.937 43.937 42.668 1.269 RESID 22 (N): H 7.818 7.818 7.842 -0.024 RESID 23 (C): N 116.239 116.239 118.124 -1.885 RESID 23 (C): HA 5.612 5.612 4.943 0.669 RESID 23 (C): C 174.106 174.106 173.753 0.353 RESID 23 (C): CA 51.759 51.759 58.745 -6.987 RESID 23 (C): CB 38.731 38.731 28.817 9.914 RESID 23 (C): H 9.265 9.265 9.047 0.218 RESID 24 (Y): N 113.685 113.685 119.157 -5.472 RESID 24 (Y): HA 6.220 6.220 5.916 0.304 RESID 24 (Y): C 174.535 174.535 173.803 0.732 RESID 24 (Y): CA 55.456 55.456 54.860 0.596 RESID 24 (Y): CB 41.038 41.038 41.982 -0.944 RESID 24 (Y): H 8.741 8.741 8.728 0.013 RESID 25 (K): N 125.693 125.693 122.455 3.238 RESID 25 (K): HA 5.087 5.087 4.681 0.406 RESID 25 (K): C 172.539 172.539 175.046 -2.507 RESID 25 (K): CA 55.316 55.316 56.004 -0.688 RESID 25 (K): CB 36.420 36.420 35.486 0.934 RESID 25 (K): H 9.104 9.104 8.784 0.320 RESID 26 (K): N 129.854 129.854 128.413 1.441 RESID 26 (K): HA 5.899 5.899 5.858 0.041 RESID 26 (K): C 173.815 173.815 175.956 -2.141 RESID 26 (K): CA 53.381 53.381 54.843 -1.462 RESID 26 (K): CB 37.099 37.099 35.714 1.385 RESID 26 (K): H 9.982 9.982 9.218 0.764 RESID 27 (W): N 123.412 123.412 121.572 1.840 RESID 27 (W): HA 6.212 6.212 5.791 0.421 RESID 27 (W): C 172.810 172.810 173.650 -0.840 RESID 27 (W): CA 56.267 56.267 56.820 -0.553 RESID 27 (W): CB 33.374 33.374 32.570 0.804 RESID 27 (W): H 9.119 9.119 8.642 0.477 RESID 28 (W): N 120.984 120.984 121.198 -0.214 RESID 28 (W): HA 5.017 5.017 5.150 -0.133 RESID 28 (W): C 171.959 171.959 173.833 -1.874 RESID 28 (W): CA 56.106 56.106 56.683 -0.577 RESID 28 (W): CB 30.758 30.758 31.458 -0.700 RESID 28 (W): H 8.679 8.679 8.842 -0.164 RESID 29 (S): N 113.876 113.876 115.139 -1.263 RESID 29 (S): HA 5.246 5.246 4.555 0.691 RESID 29 (S): C 173.021 173.021 174.035 -1.014 RESID 29 (S): CA 56.493 56.493 57.445 -0.952 RESID 29 (S): CB 64.345 64.345 64.501 -0.156 RESID 29 (S): H 8.552 8.552 8.555 -0.003 RESID 30 (D): N 125.122 125.122 121.034 4.088 RESID 30 (D): HA 4.825 4.825 4.879 -0.054 RESID 30 (D): C 175.923 175.923 175.382 0.541 RESID 30 (D): CA 52.176 52.176 53.239 -1.063 RESID 30 (D): CB 41.496 41.496 43.729 -2.233 RESID 30 (D): H 8.596 8.596 7.951 0.645 RESID 31 (H): N 117.632 117.632 116.681 0.951 RESID 31 (H): HA 4.386 4.386 4.632 -0.246 RESID 31 (H): C 174.685 174.685 175.426 -0.741 RESID 31 (H): CA 57.535 57.535 57.797 -0.262 RESID 31 (H): CB 27.086 27.086 30.047 -2.961 RESID 31 (H): H 8.772 8.772 8.333 0.439 RESID 32 (R): N 117.896 117.896 119.332 -1.436 RESID 32 (R): HA 4.202 4.202 4.398 -0.196 RESID 32 (R): C 175.318 175.318 175.777 -0.459 RESID 32 (R): CA 55.834 55.834 56.218 -0.384 RESID 32 (R): CB 29.508 29.508 31.200 -1.692 RESID 32 (R): H 8.678 8.678 7.940 0.738 RESID 33 (G): N 108.623 108.623 106.045 2.578 RESID 33 (G): C 171.412 171.412 172.463 -1.051 RESID 33 (G): CA 43.657 43.657 44.410 -0.753 RESID 33 (G): H 7.904 7.904 7.347 0.557 RESID 34 (T): N 117.635 117.635 117.542 0.093 RESID 34 (T): HA 4.623 4.623 4.399 0.224 RESID 34 (T): C 172.818 172.818 174.048 -1.230 RESID 34 (T): CA 61.783 61.783 63.430 -1.647 RESID 34 (T): CB 69.196 69.196 69.020 0.176 RESID 34 (T): H 8.322 8.322 8.152 0.170 RESID 35 (I): N 131.385 131.385 128.064 3.321 RESID 35 (I): HA 3.877 3.877 3.808 0.069 RESID 35 (I): C 173.094 173.094 174.132 -1.038 RESID 35 (I): CA 59.088 59.088 60.448 -1.360 RESID 35 (I): CB 37.467 37.467 38.117 -0.650 RESID 35 (I): H 8.643 8.643 8.146 0.497 RESID 36 (I): N 121.317 121.317 126.508 -5.191 RESID 36 (I): HA 5.131 5.131 4.763 0.368 RESID 36 (I): C 174.646 174.646 175.164 -0.518 RESID 36 (I): CA 58.817 58.817 59.988 -1.171 RESID 36 (I): CB 40.952 40.952 40.691 0.260 RESID 36 (I): H 7.462 7.462 8.079 -0.617 RESID 37 (E): N 128.954 128.954 127.595 1.359 RESID 37 (E): HA 4.897 4.897 4.910 -0.013 RESID 37 (E): C 173.236 173.236 175.014 -1.778 RESID 37 (E): CA 53.724 53.724 55.206 -1.482 RESID 37 (E): CB 33.639 33.639 33.162 0.477 RESID 37 (E): H 9.888 9.888 9.309 0.579 RESID 38 (R): N 123.859 123.859 123.533 0.326 RESID 38 (R): HA 4.835 4.835 4.664 0.171 RESID 38 (R): C 174.209 174.209 175.404 -1.195 RESID 38 (R): CA 52.930 52.930 54.026 -1.097 RESID 38 (R): CB 33.980 33.980 34.193 -0.213 RESID 38 (R): H 8.661 8.661 8.198 0.463 RESID 39 (G): N 104.392 104.392 107.012 -2.620 RESID 39 (G): C 171.159 171.159 171.688 -0.529 RESID 39 (G): CA 45.442 45.442 44.798 0.644 RESID 39 (G): H 6.267 6.267 7.027 -0.760 RESID 40 (C): N 118.836 118.836 120.657 -1.821 RESID 40 (C): HA 5.185 5.185 4.607 0.578 RESID 40 (C): C 174.093 174.093 176.257 -2.164 RESID 40 (C): CA 55.413 55.413 59.610 -4.197 RESID 40 (C): CB 43.610 43.610 27.144 16.466 RESID 40 (C): H 8.693 8.693 8.653 0.040 RESID 41 (G): N 111.168 111.168 113.297 -2.129 RESID 41 (G): C 169.975 169.975 172.335 -2.360 RESID 41 (G): CA 43.139 43.139 45.152 -2.013 RESID 41 (G): H 9.237 9.237 9.070 0.167 RESID 42 (C): N 113.121 113.121 120.945 -7.824 RESID 42 (C): HA 5.069 5.069 5.060 0.009 RESID 42 (C): C 170.387 170.387 173.406 -3.019 RESID 42 (C): CA 52.343 52.343 56.092 -3.749 RESID 42 (C): CB 36.986 36.986 25.807 11.179 RESID 42 (C): H 8.058 8.058 8.573 -0.515 RESID 43 (P): HA 4.255 4.255 4.497 -0.242 RESID 43 (P): C 173.571 173.571 175.210 -1.639 RESID 43 (P): CA 61.477 61.477 62.312 -0.835 RESID 43 (P): CB 31.517 31.517 33.308 -1.791 RESID 44 (K): N 116.977 116.977 118.749 -1.772 RESID 44 (K): HA 4.159 4.159 4.419 -0.260 RESID 44 (K): C 176.592 176.592 175.597 0.995 RESID 44 (K): CA 55.063 55.063 55.296 -0.233 RESID 44 (K): CB 31.648 31.648 33.100 -1.452 RESID 44 (K): H 7.767 7.767 8.125 -0.358 RESID 45 (V): N 116.938 116.938 119.418 -2.480 RESID 45 (V): HA 4.406 4.406 4.297 0.109 RESID 45 (V): C 174.435 174.435 174.919 -0.484 RESID 45 (V): CA 58.381 58.381 60.300 -1.919 RESID 45 (V): CB 34.085 34.085 34.178 -0.093 RESID 45 (V): H 8.127 8.127 8.080 0.047 RESID 46 (K): N 122.896 122.896 122.040 0.856 RESID 46 (K): HA 4.396 4.396 4.519 -0.123 RESID 46 (K): C 172.594 172.594 174.766 -2.172 RESID 46 (K): CA 53.383 53.383 54.154 -0.771 RESID 46 (K): CB 31.283 31.283 31.514 -0.231 RESID 46 (K): H 7.863 7.863 8.085 -0.222 RESID 47 (P): HA 4.239 4.239 4.139 0.100 RESID 47 (P): C 176.608 176.608 177.663 -1.055 RESID 47 (P): CA 63.159 63.159 64.226 -1.067 RESID 47 (P): CB 30.650 30.650 31.648 -0.997 RESID 48 (G): N 112.179 112.179 110.712 1.467 RESID 48 (G): C 172.916 172.916 173.988 -1.072 RESID 48 (G): CA 44.122 44.122 44.817 -0.695 RESID 48 (G): H 8.585 8.585 8.467 0.118 RESID 49 (V): N 121.312 121.312 121.874 -0.562 RESID 49 (V): HA 4.036 4.036 3.885 0.151 RESID 49 (V): C 173.875 173.875 175.142 -1.267 RESID 49 (V): CA 61.147 61.147 62.327 -1.180 RESID 49 (V): CB 31.780 31.780 32.012 -0.232 RESID 49 (V): H 7.545 7.545 7.538 0.007 RESID 50 (N): N 124.651 124.651 123.468 1.183 RESID 50 (N): HA 4.275 4.275 4.600 -0.325 RESID 50 (N): C 171.865 171.865 172.947 -1.082 RESID 50 (N): CA 52.193 52.193 51.976 0.217 RESID 50 (N): CB 37.780 37.780 39.345 -1.565 RESID 50 (N): H 8.216 8.216 8.356 -0.140 RESID 51 (L): N 122.116 122.116 122.505 -0.389 RESID 51 (L): HA 5.213 5.213 5.296 -0.083 RESID 51 (L): C 174.585 174.585 175.123 -0.538 RESID 51 (L): CA 53.287 53.287 53.754 -0.467 RESID 51 (L): CB 46.262 46.262 45.851 0.411 RESID 51 (L): H 8.096 8.096 8.176 -0.080 RESID 52 (N): N 124.854 124.854 122.714 2.140 RESID 52 (N): HA 5.166 5.166 5.001 0.165 RESID 52 (N): C 173.251 173.251 173.321 -0.070 RESID 52 (N): CA 51.886 51.886 52.459 -0.572 RESID 52 (N): CB 41.606 41.606 41.296 0.310 RESID 52 (N): H 9.387 9.387 8.694 0.693 RESID 53 (C): N 122.521 122.521 122.781 -0.260 RESID 53 (C): HA 5.847 5.847 5.848 -0.001 RESID 53 (C): C 171.442 171.442 175.200 -3.758 RESID 53 (C): CA 52.930 52.930 57.780 -4.850 RESID 53 (C): CB 42.537 42.537 28.706 13.831 RESID 53 (C): H 8.933 8.933 8.716 0.217 RESID 54 (C): N 120.045 120.045 120.438 -0.393 RESID 54 (C): HA 5.202 5.202 4.807 0.395 RESID 54 (C): C 173.402 173.402 173.160 0.242 RESID 54 (C): CA 53.439 53.439 57.497 -4.058 RESID 54 (C): CB 45.084 45.084 30.404 14.680 RESID 54 (C): H 9.383 9.383 9.185 0.198 RESID 55 (R): N 118.394 118.394 121.636 -3.242 RESID 55 (R): HA 5.002 5.002 4.822 0.180 RESID 55 (R): C 174.778 174.778 175.332 -0.554 RESID 55 (R): CA 56.073 56.073 55.610 0.463 RESID 55 (R): CB 31.457 31.457 30.024 1.433 RESID 55 (R): H 8.786 8.786 8.810 -0.024 RESID 56 (T): N 110.430 110.430 112.506 -2.076 RESID 56 (T): HA 4.690 4.690 4.594 0.096 RESID 56 (T): C 172.583 172.583 173.172 -0.589 RESID 56 (T): CA 59.078 59.078 59.853 -0.775 RESID 56 (T): CB 70.956 70.956 71.418 -0.462 RESID 56 (T): H 7.421 7.421 7.677 -0.256 RESID 57 (D): N 119.012 119.012 123.546 -4.534 RESID 57 (D): HA 4.669 4.669 4.547 0.122 RESID 57 (D): C 176.660 176.660 177.033 -0.373 RESID 57 (D): CA 54.956 54.956 56.083 -1.127 RESID 57 (D): CB 40.615 40.615 41.099 -0.484 RESID 57 (D): H 8.227 8.227 8.432 -0.205 RESID 58 (R): N 112.926 112.926 116.785 -3.859 RESID 58 (R): HA 3.243 3.243 3.894 -0.651 RESID 58 (R): C 174.617 174.617 176.840 -2.223 RESID 58 (R): CA 57.402 57.402 57.452 -0.050 RESID 58 (R): CB 25.671 25.671 27.010 -1.339 RESID 58 (R): H 9.491 9.491 8.845 0.646 RESID 59 (C): N 113.341 113.341 113.394 -0.053 RESID 59 (C): HA 4.456 4.456 4.637 -0.181 RESID 59 (C): C 173.236 173.236 176.024 -2.788 RESID 59 (C): CA 56.422 56.422 58.745 -2.323 RESID 59 (C): CB 44.321 44.321 28.032 16.289 RESID 59 (C): H 7.797 7.797 7.919 -0.122 RESID 60 (N): N 121.757 121.757 121.313 0.444 RESID 60 (N): HA 4.724 4.724 4.698 0.026 RESID 60 (N): C 172.744 172.744 173.902 -1.158 RESID 60 (N): CA 52.040 52.040 51.396 0.644 RESID 60 (N): CB 36.021 36.021 36.725 -0.704 RESID 60 (N): H 9.079 9.079 8.543 0.536 N HA C CA CB H RESID 3 (C): -0.157 -0.020 0.173 -7.350 9.313 -0.271 RESID 4 (H): -4.695 0.500 -0.026 -0.705 -3.184 0.350 RESID 5 (N): -4.608 -0.051 -1.713 -1.052 -2.046 0.308 RESID 6 (Q): 8.959 0.186 -0.874 -1.013 -3.788 1.484 RESID 7 (Q): -1.876 -0.090 -0.128 -0.307 -1.531 0.045 RESID 8 (S): -2.605 -0.102 -1.773 -1.001 -0.886 0.687 RESID 9 (S): 2.493 0.181 -1.935 -1.472 -1.289 -0.215 RESID 10 (Q): -2.290 0.102 -1.988 -0.805 -0.855 0.488 RESID 11 (P): ----- 0.103 -0.920 -1.644 -1.407 ----- RESID 12 (P): ----- -0.565 -0.170 -0.780 -1.046 ----- RESID 13 (T): -2.688 -0.035 1.948 0.147 0.529 -0.404 RESID 14 (T): 4.092 0.318 -0.935 -1.022 -0.254 0.536 RESID 15 (K): -2.031 -0.058 -1.347 -1.405 -0.560 0.168 RESID 16 (T): -0.766 -0.182 -0.875 -0.297 -0.670 0.312 RESID 17 (C): -0.981 0.288 -0.937 -6.257 12.349 0.278 RESID 18 (S): -0.760 -0.069 -1.119 -0.648 -1.769 0.302 RESID 19 (G): -1.198 ----- -0.484 -0.976 ----- -0.272 RESID 20 (E): -0.865 -0.079 0.003 0.488 -1.342 -0.234 RESID 21 (T): 1.150 -0.090 0.038 -0.836 -0.762 0.358 RESID 22 (N): 0.322 0.101 -0.189 -0.991 1.269 -0.024 RESID 23 (C): -1.885 0.669 0.353 -6.987 9.914 0.218 RESID 24 (Y): -5.472 0.304 0.732 0.596 -0.944 0.013 RESID 25 (K): 3.238 0.406 -2.507 -0.688 0.934 0.320 RESID 26 (K): 1.441 0.041 -2.141 -1.462 1.385 0.764 RESID 27 (W): 1.840 0.421 -0.840 -0.553 0.804 0.477 RESID 28 (W): -0.214 -0.133 -1.874 -0.577 -0.700 -0.164 RESID 29 (S): -1.263 0.691 -1.014 -0.952 -0.156 -0.003 RESID 30 (D): 4.088 -0.054 0.541 -1.063 -2.233 0.645 RESID 31 (H): 0.951 -0.246 -0.741 -0.262 -2.961 0.439 RESID 32 (R): -1.436 -0.196 -0.459 -0.384 -1.692 0.738 RESID 33 (G): 2.578 ----- -1.051 -0.753 ----- 0.557 RESID 34 (T): 0.093 0.224 -1.230 -1.647 0.176 0.170 RESID 35 (I): 3.321 0.069 -1.038 -1.360 -0.650 0.497 RESID 36 (I): -5.191 0.368 -0.518 -1.171 0.260 -0.617 RESID 37 (E): 1.359 -0.013 -1.778 -1.482 0.477 0.579 RESID 38 (R): 0.326 0.171 -1.195 -1.097 -0.213 0.463 RESID 39 (G): -2.620 ----- -0.529 0.644 ----- -0.760 RESID 40 (C): -1.821 0.578 -2.164 -4.197 16.466 0.040 RESID 41 (G): -2.129 ----- -2.360 -2.013 ----- 0.167 RESID 42 (C): -7.824 0.009 -3.019 -3.749 11.179 -0.515 RESID 43 (P): ----- -0.242 -1.639 -0.835 -1.791 ----- RESID 44 (K): -1.772 -0.260 0.995 -0.233 -1.452 -0.358 RESID 45 (V): -2.480 0.109 -0.484 -1.919 -0.093 0.047 RESID 46 (K): 0.856 -0.123 -2.172 -0.771 -0.231 -0.222 RESID 47 (P): ----- 0.100 -1.055 -1.067 -0.997 ----- RESID 48 (G): 1.467 ----- -1.072 -0.695 ----- 0.118 RESID 49 (V): -0.562 0.151 -1.267 -1.180 -0.232 0.007 RESID 50 (N): 1.183 -0.325 -1.082 0.217 -1.565 -0.140 RESID 51 (L): -0.389 -0.083 -0.538 -0.467 0.411 -0.080 RESID 52 (N): 2.140 0.165 -0.070 -0.572 0.310 0.693 RESID 53 (C): -0.260 -0.001 -3.758 -4.850 13.831 0.217 RESID 54 (C): -0.393 0.395 0.242 -4.058 14.680 0.198 RESID 55 (R): -3.242 0.180 -0.554 0.463 1.433 -0.024 RESID 56 (T): -2.076 0.096 -0.589 -0.775 -0.462 -0.256 RESID 57 (D): -4.534 0.122 -0.373 -1.127 -0.484 -0.205 RESID 58 (R): -3.859 -0.651 -2.223 -0.050 -1.339 0.646 RESID 59 (C): -0.053 -0.181 -2.788 -2.323 16.289 -0.122 RESID 60 (N): 0.444 0.026 -1.158 0.644 -0.704 0.536 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 55 Average Difference: 0.521 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 64 Average Difference: -0.066 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.404 ppm Count: 59 Average Difference: 0.968 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 2.130 ppm Count: 59 Average Difference: 1.316 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 5.253 ppm Count: 54 Average Difference: -1.300 +/- 5.137 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 55 Average Difference: -0.174 +/- 0.411 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.194 4.541 RESID 2 (E): HA 5.038 5.038 5.200 -0.162 RESID 2 (E): C 174.236 174.236 175.483 -1.247 RESID 2 (E): CA 53.432 53.432 54.190 -0.758 RESID 2 (E): CB 30.992 30.992 32.863 -1.871 RESID 2 (E): H 8.870 8.870 8.265 0.605 RESID 3 (C): N 120.495 120.495 120.510 -0.015 RESID 3 (C): HA 5.051 5.051 5.079 -0.028 RESID 3 (C): C 174.727 174.727 174.778 -0.051 RESID 3 (C): CA 50.417 50.417 57.753 -7.336 RESID 3 (C): CB 39.929 39.929 30.435 9.494 RESID 3 (C): H 8.664 8.664 8.906 -0.242 RESID 4 (H): N 120.439 120.439 124.324 -3.885 RESID 4 (H): HA 5.171 5.171 4.689 0.482 RESID 4 (H): C 175.445 175.445 175.446 -0.001 RESID 4 (H): CA 57.135 57.135 57.975 -0.840 RESID 4 (H): CB 27.353 27.353 30.672 -3.320 RESID 4 (H): H 9.647 9.647 9.306 0.341 RESID 5 (N): N 116.539 116.539 119.421 -2.882 RESID 5 (N): HA 4.798 4.798 4.916 -0.118 RESID 5 (N): C 173.159 173.159 175.763 -2.604 RESID 5 (N): CA 51.110 51.110 52.215 -1.105 RESID 5 (N): CB 37.952 37.952 40.350 -2.398 RESID 5 (N): H 8.284 8.284 8.015 0.269 RESID 6 (Q): N 126.434 126.434 117.502 8.932 RESID 6 (Q): HA 4.508 4.508 4.291 0.217 RESID 6 (Q): C 173.856 173.856 174.807 -0.951 RESID 6 (Q): CA 54.973 54.973 56.085 -1.112 RESID 6 (Q): CB 25.850 25.850 29.338 -3.488 RESID 6 (Q): H 9.069 9.069 7.643 1.426 RESID 7 (Q): N 121.867 121.867 123.817 -1.950 RESID 7 (Q): HA 4.735 4.735 4.822 -0.087 RESID 7 (Q): C 175.782 175.782 175.923 -0.141 RESID 7 (Q): CA 53.731 53.731 54.045 -0.314 RESID 7 (Q): CB 29.925 29.925 31.468 -1.543 RESID 7 (Q): H 8.393 8.393 8.346 0.047 RESID 8 (S): N 116.084 116.084 118.141 -2.057 RESID 8 (S): HA 3.836 3.836 3.977 -0.141 RESID 8 (S): C 173.893 173.893 175.410 -1.517 RESID 8 (S): CA 59.315 59.315 60.414 -1.099 RESID 8 (S): CB 61.573 61.573 62.427 -0.854 RESID 8 (S): H 9.651 9.651 8.958 0.693 RESID 9 (S): N 119.720 119.720 117.384 2.336 RESID 9 (S): HA 4.623 4.623 4.499 0.124 RESID 9 (S): C 173.119 173.119 175.149 -2.030 RESID 9 (S): CA 56.718 56.718 58.444 -1.726 RESID 9 (S): CB 61.958 61.958 62.823 -0.865 RESID 9 (S): H 8.253 8.253 8.496 -0.243 RESID 10 (Q): N 121.130 121.130 122.197 -1.067 RESID 10 (Q): HA 4.297 4.297 4.220 0.077 RESID 10 (Q): C 172.098 172.098 173.996 -1.898 RESID 10 (Q): CA 54.310 54.310 54.898 -0.588 RESID 10 (Q): CB 26.550 26.550 27.319 -0.769 RESID 10 (Q): H 8.038 8.038 7.469 0.569 RESID 11 (P): HA 4.529 4.529 4.428 0.101 RESID 11 (P): C 174.059 174.059 174.980 -0.921 RESID 11 (P): CA 60.718 60.718 62.368 -1.650 RESID 11 (P): CB 30.046 30.046 31.466 -1.420 RESID 12 (P): HA 3.775 3.775 4.341 -0.566 RESID 12 (P): C 175.895 175.895 175.941 -0.046 RESID 12 (P): CA 62.814 62.814 63.733 -0.919 RESID 12 (P): CB 31.256 31.256 32.221 -0.965 RESID 13 (T): N 113.795 113.795 117.342 -3.547 RESID 13 (T): HA 4.720 4.720 4.772 -0.052 RESID 13 (T): C 174.613 174.613 172.563 2.050 RESID 13 (T): CA 59.608 59.608 59.692 -0.084 RESID 13 (T): CB 72.165 72.165 71.815 0.350 RESID 13 (T): H 7.918 7.918 8.280 -0.362 RESID 14 (T): N 113.678 113.678 109.747 3.931 RESID 14 (T): HA 4.996 4.996 4.643 0.353 RESID 14 (T): C 172.085 172.085 173.326 -1.241 RESID 14 (T): CA 59.268 59.268 60.736 -1.468 RESID 14 (T): CB 71.359 71.359 71.810 -0.451 RESID 14 (T): H 8.612 8.612 7.981 0.631 RESID 15 (K): N 118.848 118.848 120.764 -1.916 RESID 15 (K): HA 4.623 4.623 4.549 0.074 RESID 15 (K): C 173.408 173.408 175.038 -1.630 RESID 15 (K): CA 53.470 53.470 54.934 -1.464 RESID 15 (K): CB 35.389 35.389 36.033 -0.644 RESID 15 (K): H 8.719 8.719 8.845 -0.126 RESID 16 (T): N 119.522 119.522 120.817 -1.295 RESID 16 (T): HA 4.466 4.466 4.601 -0.135 RESID 16 (T): C 173.947 173.947 174.754 -0.807 RESID 16 (T): CA 62.004 62.004 63.325 -1.321 RESID 16 (T): CB 68.162 68.162 69.063 -0.901 RESID 16 (T): H 8.568 8.568 8.228 0.340 RESID 17 (C): N 126.659 126.659 127.294 -0.635 RESID 17 (C): HA 4.801 4.801 4.502 0.299 RESID 17 (C): C 174.293 174.293 175.269 -0.976 RESID 17 (C): CA 52.113 52.113 58.261 -6.149 RESID 17 (C): CB 38.548 38.548 26.283 12.265 RESID 17 (C): H 8.806 8.806 8.467 0.339 RESID 18 (S): N 120.410 120.410 122.190 -1.780 RESID 18 (S): HA 4.478 4.478 4.565 -0.087 RESID 18 (S): C 174.252 174.252 175.137 -0.885 RESID 18 (S): CA 57.546 57.546 58.215 -0.669 RESID 18 (S): CB 61.955 61.955 63.873 -1.917 RESID 18 (S): H 8.896 8.896 8.604 0.292 RESID 19 (G): N 112.665 112.665 113.319 -0.654 RESID 19 (G): C 173.293 173.293 173.649 -0.356 RESID 19 (G): CA 44.670 44.670 45.675 -1.006 RESID 19 (G): H 8.571 8.571 8.790 -0.219 RESID 20 (E): N 118.512 118.512 119.176 -0.664 RESID 20 (E): HA 4.568 4.568 4.636 -0.068 RESID 20 (E): C 175.322 175.322 175.298 0.024 RESID 20 (E): CA 55.447 55.447 54.847 0.600 RESID 20 (E): CB 30.258 30.258 31.621 -1.363 RESID 20 (E): H 7.771 7.771 7.996 -0.225 RESID 21 (T): N 110.032 110.032 109.067 0.965 RESID 21 (T): HA 4.368 4.368 4.459 -0.091 RESID 21 (T): C 173.117 173.117 173.125 -0.008 RESID 21 (T): CA 60.519 60.519 61.297 -0.778 RESID 21 (T): CB 68.968 68.968 69.665 -0.697 RESID 21 (T): H 8.675 8.675 8.287 0.388 RESID 22 (N): N 119.136 119.136 118.836 0.300 RESID 22 (N): HA 5.456 5.456 5.374 0.082 RESID 22 (N): C 173.107 173.107 173.308 -0.201 RESID 22 (N): CA 51.367 51.367 52.342 -0.975 RESID 22 (N): CB 43.937 43.937 42.675 1.262 RESID 22 (N): H 7.818 7.818 7.847 -0.029 RESID 23 (C): N 116.239 116.239 118.045 -1.806 RESID 23 (C): HA 5.612 5.612 4.972 0.640 RESID 23 (C): C 174.106 174.106 173.914 0.192 RESID 23 (C): CA 51.759 51.759 58.695 -6.936 RESID 23 (C): CB 38.731 38.731 28.810 9.921 RESID 23 (C): H 9.265 9.265 9.048 0.217 RESID 24 (Y): N 113.685 113.685 119.596 -5.911 RESID 24 (Y): HA 6.220 6.220 5.865 0.355 RESID 24 (Y): C 174.535 174.535 173.790 0.745 RESID 24 (Y): CA 55.456 55.456 54.947 0.509 RESID 24 (Y): CB 41.038 41.038 41.899 -0.861 RESID 24 (Y): H 8.741 8.741 8.827 -0.086 RESID 25 (K): N 125.693 125.693 122.723 2.970 RESID 25 (K): HA 5.087 5.087 4.621 0.466 RESID 25 (K): C 172.539 172.539 174.785 -2.246 RESID 25 (K): CA 55.316 55.316 55.739 -0.423 RESID 25 (K): CB 36.420 36.420 35.753 0.667 RESID 25 (K): H 9.104 9.104 8.841 0.263 RESID 26 (K): N 129.854 129.854 129.733 0.121 RESID 26 (K): HA 5.899 5.899 5.826 0.073 RESID 26 (K): C 173.815 173.815 175.448 -1.633 RESID 26 (K): CA 53.381 53.381 54.654 -1.273 RESID 26 (K): CB 37.099 37.099 36.533 0.566 RESID 26 (K): H 9.982 9.982 9.097 0.885 RESID 27 (W): N 123.412 123.412 124.221 -0.809 RESID 27 (W): HA 6.212 6.212 5.784 0.428 RESID 27 (W): C 172.810 172.810 173.702 -0.892 RESID 27 (W): CA 56.267 56.267 56.627 -0.360 RESID 27 (W): CB 33.374 33.374 31.895 1.479 RESID 27 (W): H 9.119 9.119 8.534 0.585 RESID 28 (W): N 120.984 120.984 120.991 -0.007 RESID 28 (W): HA 5.017 5.017 5.128 -0.111 RESID 28 (W): C 171.959 171.959 173.855 -1.896 RESID 28 (W): CA 56.106 56.106 56.484 -0.378 RESID 28 (W): CB 30.758 30.758 31.529 -0.771 RESID 28 (W): H 8.679 8.679 8.865 -0.186 RESID 29 (S): N 113.876 113.876 115.729 -1.853 RESID 29 (S): HA 5.246 5.246 4.509 0.737 RESID 29 (S): C 173.021 173.021 173.798 -0.777 RESID 29 (S): CA 56.493 56.493 57.305 -0.812 RESID 29 (S): CB 64.345 64.345 64.667 -0.322 RESID 29 (S): H 8.552 8.552 8.584 -0.032 RESID 30 (D): N 125.122 125.122 120.276 4.846 RESID 30 (D): HA 4.825 4.825 4.913 -0.088 RESID 30 (D): C 175.923 175.923 175.758 0.165 RESID 30 (D): CA 52.176 52.176 52.745 -0.569 RESID 30 (D): CB 41.496 41.496 43.602 -2.106 RESID 30 (D): H 8.596 8.596 8.102 0.494 RESID 31 (H): N 117.632 117.632 118.377 -0.745 RESID 31 (H): HA 4.386 4.386 4.589 -0.203 RESID 31 (H): C 174.685 174.685 175.964 -1.279 RESID 31 (H): CA 57.535 57.535 57.257 0.278 RESID 31 (H): CB 27.086 27.086 29.864 -2.779 RESID 31 (H): H 8.772 8.772 8.286 0.486 RESID 32 (R): N 117.896 117.896 118.696 -0.800 RESID 32 (R): HA 4.202 4.202 4.415 -0.213 RESID 32 (R): C 175.318 175.318 175.449 -0.131 RESID 32 (R): CA 55.834 55.834 56.110 -0.276 RESID 32 (R): CB 29.508 29.508 31.311 -1.803 RESID 32 (R): H 8.678 8.678 8.113 0.565 RESID 33 (G): N 108.623 108.623 105.387 3.236 RESID 33 (G): C 171.412 171.412 172.499 -1.087 RESID 33 (G): CA 43.657 43.657 44.552 -0.895 RESID 33 (G): H 7.904 7.904 7.593 0.311 RESID 34 (T): N 117.635 117.635 116.819 0.816 RESID 34 (T): HA 4.623 4.623 4.480 0.143 RESID 34 (T): C 172.818 172.818 173.909 -1.091 RESID 34 (T): CA 61.783 61.783 63.460 -1.677 RESID 34 (T): CB 69.196 69.196 68.913 0.283 RESID 34 (T): H 8.322 8.322 8.283 0.039 RESID 35 (I): N 131.385 131.385 128.083 3.302 RESID 35 (I): HA 3.877 3.877 3.843 0.034 RESID 35 (I): C 173.094 173.094 174.163 -1.069 RESID 35 (I): CA 59.088 59.088 60.379 -1.291 RESID 35 (I): CB 37.467 37.467 38.160 -0.693 RESID 35 (I): H 8.643 8.643 7.973 0.670 RESID 36 (I): N 121.317 121.317 126.060 -4.743 RESID 36 (I): HA 5.131 5.131 4.772 0.359 RESID 36 (I): C 174.646 174.646 174.931 -0.285 RESID 36 (I): CA 58.817 58.817 59.987 -1.170 RESID 36 (I): CB 40.952 40.952 40.736 0.215 RESID 36 (I): H 7.462 7.462 8.130 -0.668 RESID 37 (E): N 128.954 128.954 127.998 0.956 RESID 37 (E): HA 4.897 4.897 4.878 0.019 RESID 37 (E): C 173.236 173.236 174.791 -1.555 RESID 37 (E): CA 53.724 53.724 54.950 -1.226 RESID 37 (E): CB 33.639 33.639 33.346 0.293 RESID 37 (E): H 9.888 9.888 9.359 0.529 RESID 38 (R): N 123.859 123.859 124.590 -0.731 RESID 38 (R): HA 4.835 4.835 4.580 0.255 RESID 38 (R): C 174.209 174.209 175.295 -1.086 RESID 38 (R): CA 52.930 52.930 54.025 -1.095 RESID 38 (R): CB 33.980 33.980 34.094 -0.114 RESID 38 (R): H 8.661 8.661 8.139 0.522 RESID 39 (G): N 104.392 104.392 107.078 -2.686 RESID 39 (G): C 171.159 171.159 171.770 -0.611 RESID 39 (G): CA 45.442 45.442 44.960 0.482 RESID 39 (G): H 6.267 6.267 7.041 -0.774 RESID 40 (C): N 118.836 118.836 121.105 -2.269 RESID 40 (C): HA 5.185 5.185 4.689 0.496 RESID 40 (C): C 174.093 174.093 175.875 -1.782 RESID 40 (C): CA 55.413 55.413 59.333 -3.920 RESID 40 (C): CB 43.610 43.610 27.123 16.487 RESID 40 (C): H 8.693 8.693 8.777 -0.084 RESID 41 (G): N 111.168 111.168 112.765 -1.597 RESID 41 (G): C 169.975 169.975 172.171 -2.196 RESID 41 (G): CA 43.139 43.139 45.053 -1.914 RESID 41 (G): H 9.237 9.237 8.953 0.284 RESID 42 (C): N 113.121 113.121 122.742 -9.621 RESID 42 (C): HA 5.069 5.069 5.008 0.061 RESID 42 (C): C 170.387 170.387 172.920 -2.533 RESID 42 (C): CA 52.343 52.343 56.158 -3.815 RESID 42 (C): CB 36.986 36.986 26.704 10.282 RESID 42 (C): H 8.058 8.058 8.519 -0.461 RESID 43 (P): HA 4.255 4.255 4.458 -0.203 RESID 43 (P): C 173.571 173.571 175.302 -1.731 RESID 43 (P): CA 61.477 61.477 62.568 -1.091 RESID 43 (P): CB 31.517 31.517 32.240 -0.724 RESID 44 (K): N 116.977 116.977 119.421 -2.444 RESID 44 (K): HA 4.159 4.159 4.437 -0.278 RESID 44 (K): C 176.592 176.592 176.322 0.270 RESID 44 (K): CA 55.063 55.063 55.528 -0.465 RESID 44 (K): CB 31.648 31.648 33.148 -1.500 RESID 44 (K): H 7.767 7.767 8.090 -0.323 RESID 45 (V): N 116.938 116.938 118.746 -1.808 RESID 45 (V): HA 4.406 4.406 4.199 0.207 RESID 45 (V): C 174.435 174.435 175.332 -0.897 RESID 45 (V): CA 58.381 58.381 60.763 -2.382 RESID 45 (V): CB 34.085 34.085 33.822 0.263 RESID 45 (V): H 8.127 8.127 8.088 0.039 RESID 46 (K): N 122.896 122.896 122.355 0.541 RESID 46 (K): HA 4.396 4.396 4.532 -0.136 RESID 46 (K): C 172.594 172.594 174.751 -2.157 RESID 46 (K): CA 53.383 53.383 54.130 -0.747 RESID 46 (K): CB 31.283 31.283 31.557 -0.274 RESID 46 (K): H 7.863 7.863 8.096 -0.233 RESID 47 (P): HA 4.239 4.239 4.142 0.097 RESID 47 (P): C 176.608 176.608 177.683 -1.075 RESID 47 (P): CA 63.159 63.159 64.223 -1.064 RESID 47 (P): CB 30.650 30.650 31.659 -1.009 RESID 48 (G): N 112.179 112.179 111.037 1.142 RESID 48 (G): C 172.916 172.916 173.965 -1.049 RESID 48 (G): CA 44.122 44.122 44.757 -0.635 RESID 48 (G): H 8.585 8.585 8.475 0.110 RESID 49 (V): N 121.312 121.312 121.951 -0.639 RESID 49 (V): HA 4.036 4.036 3.844 0.192 RESID 49 (V): C 173.875 173.875 174.841 -0.966 RESID 49 (V): CA 61.147 61.147 62.147 -1.000 RESID 49 (V): CB 31.780 31.780 32.085 -0.305 RESID 49 (V): H 7.545 7.545 7.564 -0.019 RESID 50 (N): N 124.651 124.651 123.837 0.814 RESID 50 (N): HA 4.275 4.275 4.588 -0.313 RESID 50 (N): C 171.865 171.865 172.885 -1.020 RESID 50 (N): CA 52.193 52.193 52.042 0.151 RESID 50 (N): CB 37.780 37.780 39.340 -1.560 RESID 50 (N): H 8.216 8.216 8.206 0.010 RESID 51 (L): N 122.116 122.116 122.862 -0.746 RESID 51 (L): HA 5.213 5.213 5.339 -0.126 RESID 51 (L): C 174.585 174.585 175.209 -0.624 RESID 51 (L): CA 53.287 53.287 53.651 -0.364 RESID 51 (L): CB 46.262 46.262 45.902 0.360 RESID 51 (L): H 8.096 8.096 8.210 -0.114 RESID 52 (N): N 124.854 124.854 122.706 2.148 RESID 52 (N): HA 5.166 5.166 5.001 0.165 RESID 52 (N): C 173.251 173.251 173.380 -0.129 RESID 52 (N): CA 51.886 51.886 52.451 -0.565 RESID 52 (N): CB 41.606 41.606 41.135 0.471 RESID 52 (N): H 9.387 9.387 8.759 0.628 RESID 53 (C): N 122.521 122.521 122.897 -0.376 RESID 53 (C): HA 5.847 5.847 5.875 -0.028 RESID 53 (C): C 171.442 171.442 175.158 -3.716 RESID 53 (C): CA 52.930 52.930 58.124 -5.194 RESID 53 (C): CB 42.537 42.537 28.838 13.699 RESID 53 (C): H 8.933 8.933 8.678 0.255 RESID 54 (C): N 120.045 120.045 120.671 -0.626 RESID 54 (C): HA 5.202 5.202 4.818 0.384 RESID 54 (C): C 173.402 173.402 173.397 0.005 RESID 54 (C): CA 53.439 53.439 57.322 -3.882 RESID 54 (C): CB 45.084 45.084 30.906 14.178 RESID 54 (C): H 9.383 9.383 9.121 0.262 RESID 55 (R): N 118.394 118.394 121.756 -3.362 RESID 55 (R): HA 5.002 5.002 4.816 0.186 RESID 55 (R): C 174.778 174.778 175.486 -0.708 RESID 55 (R): CA 56.073 56.073 55.516 0.557 RESID 55 (R): CB 31.457 31.457 29.915 1.542 RESID 55 (R): H 8.786 8.786 8.788 -0.002 RESID 56 (T): N 110.430 110.430 112.996 -2.566 RESID 56 (T): HA 4.690 4.690 4.612 0.078 RESID 56 (T): C 172.583 172.583 173.230 -0.647 RESID 56 (T): CA 59.078 59.078 59.986 -0.908 RESID 56 (T): CB 70.956 70.956 71.641 -0.685 RESID 56 (T): H 7.421 7.421 7.690 -0.269 RESID 57 (D): N 119.012 119.012 123.404 -4.392 RESID 57 (D): HA 4.669 4.669 4.561 0.108 RESID 57 (D): C 176.660 176.660 177.042 -0.382 RESID 57 (D): CA 54.956 54.956 56.368 -1.413 RESID 57 (D): CB 40.615 40.615 41.064 -0.449 RESID 57 (D): H 8.227 8.227 8.432 -0.205 RESID 58 (R): N 112.926 112.926 116.797 -3.871 RESID 58 (R): HA 3.243 3.243 3.901 -0.658 RESID 58 (R): C 174.617 174.617 176.874 -2.257 RESID 58 (R): CA 57.402 57.402 57.455 -0.053 RESID 58 (R): CB 25.671 25.671 27.022 -1.351 RESID 58 (R): H 9.491 9.491 8.844 0.647 RESID 59 (C): N 113.341 113.341 113.677 -0.336 RESID 59 (C): HA 4.456 4.456 4.539 -0.083 RESID 59 (C): C 173.236 173.236 175.904 -2.668 RESID 59 (C): CA 56.422 56.422 58.886 -2.464 RESID 59 (C): CB 44.321 44.321 27.768 16.553 RESID 59 (C): H 7.797 7.797 7.958 -0.161 RESID 60 (N): N 121.757 121.757 120.524 1.233 RESID 60 (N): HA 4.724 4.724 4.686 0.038 RESID 60 (N): C 172.744 172.744 173.986 -1.242 RESID 60 (N): CA 52.040 52.040 51.175 0.865 RESID 60 (N): CB 36.021 36.021 36.585 -0.564 RESID 60 (N): H 9.079 9.079 8.526 0.553 N HA C CA CB H RESID 3 (C): -0.015 -0.028 -0.051 -7.336 9.494 -0.242 RESID 4 (H): -3.885 0.482 -0.001 -0.840 -3.320 0.341 RESID 5 (N): -2.882 -0.118 -2.604 -1.105 -2.398 0.269 RESID 6 (Q): 8.932 0.217 -0.951 -1.112 -3.488 1.426 RESID 7 (Q): -1.950 -0.087 -0.141 -0.314 -1.543 0.047 RESID 8 (S): -2.057 -0.141 -1.517 -1.099 -0.854 0.693 RESID 9 (S): 2.336 0.124 -2.030 -1.726 -0.865 -0.243 RESID 10 (Q): -1.067 0.077 -1.898 -0.588 -0.769 0.569 RESID 11 (P): ----- 0.101 -0.921 -1.650 -1.420 ----- RESID 12 (P): ----- -0.566 -0.046 -0.919 -0.965 ----- RESID 13 (T): -3.547 -0.052 2.050 -0.084 0.350 -0.362 RESID 14 (T): 3.931 0.353 -1.241 -1.468 -0.451 0.631 RESID 15 (K): -1.916 0.074 -1.630 -1.464 -0.644 -0.126 RESID 16 (T): -1.295 -0.135 -0.807 -1.321 -0.901 0.340 RESID 17 (C): -0.635 0.299 -0.976 -6.149 12.265 0.339 RESID 18 (S): -1.780 -0.087 -0.885 -0.669 -1.917 0.292 RESID 19 (G): -0.654 ----- -0.356 -1.006 ----- -0.219 RESID 20 (E): -0.664 -0.068 0.024 0.600 -1.363 -0.225 RESID 21 (T): 0.965 -0.091 -0.008 -0.778 -0.697 0.388 RESID 22 (N): 0.300 0.082 -0.201 -0.975 1.262 -0.029 RESID 23 (C): -1.806 0.640 0.192 -6.936 9.921 0.217 RESID 24 (Y): -5.911 0.355 0.745 0.509 -0.861 -0.086 RESID 25 (K): 2.970 0.466 -2.246 -0.423 0.667 0.263 RESID 26 (K): 0.121 0.073 -1.633 -1.273 0.566 0.885 RESID 27 (W): -0.809 0.428 -0.892 -0.360 1.479 0.585 RESID 28 (W): -0.007 -0.111 -1.896 -0.378 -0.771 -0.186 RESID 29 (S): -1.853 0.737 -0.777 -0.812 -0.322 -0.032 RESID 30 (D): 4.846 -0.088 0.165 -0.569 -2.106 0.494 RESID 31 (H): -0.745 -0.203 -1.279 0.278 -2.779 0.486 RESID 32 (R): -0.800 -0.213 -0.131 -0.276 -1.803 0.565 RESID 33 (G): 3.236 ----- -1.087 -0.895 ----- 0.311 RESID 34 (T): 0.816 0.143 -1.091 -1.677 0.283 0.039 RESID 35 (I): 3.302 0.034 -1.069 -1.291 -0.693 0.670 RESID 36 (I): -4.743 0.359 -0.285 -1.170 0.215 -0.668 RESID 37 (E): 0.956 0.019 -1.555 -1.226 0.293 0.529 RESID 38 (R): -0.731 0.255 -1.086 -1.095 -0.114 0.522 RESID 39 (G): -2.686 ----- -0.611 0.482 ----- -0.774 RESID 40 (C): -2.269 0.496 -1.782 -3.920 16.487 -0.084 RESID 41 (G): -1.597 ----- -2.196 -1.914 ----- 0.284 RESID 42 (C): -9.621 0.061 -2.533 -3.815 10.282 -0.461 RESID 43 (P): ----- -0.203 -1.731 -1.091 -0.724 ----- RESID 44 (K): -2.444 -0.278 0.270 -0.465 -1.500 -0.323 RESID 45 (V): -1.808 0.207 -0.897 -2.382 0.263 0.039 RESID 46 (K): 0.541 -0.136 -2.157 -0.747 -0.274 -0.233 RESID 47 (P): ----- 0.097 -1.075 -1.064 -1.009 ----- RESID 48 (G): 1.142 ----- -1.049 -0.635 ----- 0.110 RESID 49 (V): -0.639 0.192 -0.966 -1.000 -0.305 -0.019 RESID 50 (N): 0.814 -0.313 -1.020 0.151 -1.560 0.010 RESID 51 (L): -0.746 -0.126 -0.624 -0.364 0.360 -0.114 RESID 52 (N): 2.148 0.165 -0.129 -0.565 0.471 0.628 RESID 53 (C): -0.376 -0.028 -3.716 -5.194 13.699 0.255 RESID 54 (C): -0.626 0.384 0.005 -3.882 14.178 0.262 RESID 55 (R): -3.362 0.186 -0.708 0.557 1.542 -0.002 RESID 56 (T): -2.566 0.078 -0.647 -0.908 -0.685 -0.269 RESID 57 (D): -4.392 0.108 -0.382 -1.413 -0.449 -0.205 RESID 58 (R): -3.871 -0.658 -2.257 -0.053 -1.351 0.647 RESID 59 (C): -0.336 -0.083 -2.668 -2.464 16.553 -0.161 RESID 60 (N): 1.233 0.038 -1.242 0.865 -0.564 0.553 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 55 Average Difference: 0.617 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 64 Average Difference: -0.069 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 59 Average Difference: 0.974 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 2.141 ppm Count: 59 Average Difference: 1.325 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 5.201 ppm Count: 54 Average Difference: -1.283 +/- 5.088 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 55 Average Difference: -0.168 +/- 0.412 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.448 4.287 RESID 2 (E): HA 5.038 5.038 5.223 -0.185 RESID 2 (E): C 174.236 174.236 175.497 -1.261 RESID 2 (E): CA 53.432 53.432 54.414 -0.982 RESID 2 (E): CB 30.992 30.992 33.115 -2.123 RESID 2 (E): H 8.870 8.870 8.270 0.600 RESID 3 (C): N 120.495 120.495 120.513 -0.018 RESID 3 (C): HA 5.051 5.051 5.089 -0.038 RESID 3 (C): C 174.727 174.727 174.724 0.003 RESID 3 (C): CA 50.417 50.417 57.680 -7.263 RESID 3 (C): CB 39.929 39.929 30.392 9.537 RESID 3 (C): H 8.664 8.664 8.926 -0.262 RESID 4 (H): N 120.439 120.439 125.610 -5.171 RESID 4 (H): HA 5.171 5.171 4.674 0.497 RESID 4 (H): C 175.445 175.445 175.694 -0.249 RESID 4 (H): CA 57.135 57.135 57.855 -0.721 RESID 4 (H): CB 27.353 27.353 30.533 -3.180 RESID 4 (H): H 9.647 9.647 9.296 0.351 RESID 5 (N): N 116.539 116.539 121.198 -4.659 RESID 5 (N): HA 4.798 4.798 4.840 -0.042 RESID 5 (N): C 173.159 173.159 174.785 -1.626 RESID 5 (N): CA 51.110 51.110 52.087 -0.978 RESID 5 (N): CB 37.952 37.952 39.895 -1.943 RESID 5 (N): H 8.284 8.284 7.928 0.356 RESID 6 (Q): N 126.434 126.434 118.398 8.036 RESID 6 (Q): HA 4.508 4.508 4.372 0.136 RESID 6 (Q): C 173.856 173.856 175.604 -1.748 RESID 6 (Q): CA 54.973 54.973 56.083 -1.110 RESID 6 (Q): CB 25.850 25.850 29.410 -3.560 RESID 6 (Q): H 9.069 9.069 7.662 1.407 RESID 7 (Q): N 121.867 121.867 121.583 0.284 RESID 7 (Q): HA 4.735 4.735 5.054 -0.319 RESID 7 (Q): C 175.782 175.782 176.113 -0.331 RESID 7 (Q): CA 53.731 53.731 53.571 0.160 RESID 7 (Q): CB 29.925 29.925 31.527 -1.602 RESID 7 (Q): H 8.393 8.393 8.377 0.016 RESID 8 (S): N 116.084 116.084 116.568 -0.484 RESID 8 (S): HA 3.836 3.836 3.933 -0.097 RESID 8 (S): C 173.893 173.893 175.699 -1.806 RESID 8 (S): CA 59.315 59.315 60.281 -0.966 RESID 8 (S): CB 61.573 61.573 62.568 -0.995 RESID 8 (S): H 9.651 9.651 8.876 0.775 RESID 9 (S): N 119.720 119.720 117.663 2.057 RESID 9 (S): HA 4.623 4.623 4.437 0.186 RESID 9 (S): C 173.119 173.119 175.200 -2.081 RESID 9 (S): CA 56.718 56.718 58.575 -1.857 RESID 9 (S): CB 61.958 61.958 63.084 -1.126 RESID 9 (S): H 8.253 8.253 8.469 -0.216 RESID 10 (Q): N 121.130 121.130 122.939 -1.809 RESID 10 (Q): HA 4.297 4.297 4.192 0.105 RESID 10 (Q): C 172.098 172.098 174.168 -2.070 RESID 10 (Q): CA 54.310 54.310 55.331 -1.021 RESID 10 (Q): CB 26.550 26.550 27.514 -0.964 RESID 10 (Q): H 8.038 8.038 7.567 0.471 RESID 11 (P): HA 4.529 4.529 4.436 0.093 RESID 11 (P): C 174.059 174.059 174.972 -0.913 RESID 11 (P): CA 60.718 60.718 62.349 -1.631 RESID 11 (P): CB 30.046 30.046 31.429 -1.383 RESID 12 (P): HA 3.775 3.775 4.341 -0.566 RESID 12 (P): C 175.895 175.895 176.067 -0.172 RESID 12 (P): CA 62.814 62.814 63.606 -0.792 RESID 12 (P): CB 31.256 31.256 32.269 -1.013 RESID 13 (T): N 113.795 113.795 116.618 -2.823 RESID 13 (T): HA 4.720 4.720 4.756 -0.036 RESID 13 (T): C 174.613 174.613 172.656 1.957 RESID 13 (T): CA 59.608 59.608 59.464 0.144 RESID 13 (T): CB 72.165 72.165 71.636 0.529 RESID 13 (T): H 7.918 7.918 8.312 -0.394 RESID 14 (T): N 113.678 113.678 109.688 3.990 RESID 14 (T): HA 4.996 4.996 4.627 0.369 RESID 14 (T): C 172.085 172.085 172.933 -0.848 RESID 14 (T): CA 59.268 59.268 60.361 -1.093 RESID 14 (T): CB 71.359 71.359 71.569 -0.210 RESID 14 (T): H 8.612 8.612 8.137 0.475 RESID 15 (K): N 118.848 118.848 121.461 -2.613 RESID 15 (K): HA 4.623 4.623 4.735 -0.112 RESID 15 (K): C 173.408 173.408 174.504 -1.096 RESID 15 (K): CA 53.470 53.470 55.201 -1.731 RESID 15 (K): CB 35.389 35.389 36.067 -0.678 RESID 15 (K): H 8.719 8.719 8.684 0.035 RESID 16 (T): N 119.522 119.522 120.093 -0.571 RESID 16 (T): HA 4.466 4.466 4.556 -0.090 RESID 16 (T): C 173.947 173.947 174.581 -0.634 RESID 16 (T): CA 62.004 62.004 63.448 -1.444 RESID 16 (T): CB 68.162 68.162 69.188 -1.026 RESID 16 (T): H 8.568 8.568 8.262 0.306 RESID 17 (C): N 126.659 126.659 127.061 -0.402 RESID 17 (C): HA 4.801 4.801 4.535 0.266 RESID 17 (C): C 174.293 174.293 175.475 -1.182 RESID 17 (C): CA 52.113 52.113 58.082 -5.969 RESID 17 (C): CB 38.548 38.548 26.221 12.327 RESID 17 (C): H 8.806 8.806 8.519 0.287 RESID 18 (S): N 120.410 120.410 121.569 -1.159 RESID 18 (S): HA 4.478 4.478 4.557 -0.079 RESID 18 (S): C 174.252 174.252 175.284 -1.032 RESID 18 (S): CA 57.546 57.546 58.354 -0.808 RESID 18 (S): CB 61.955 61.955 63.864 -1.909 RESID 18 (S): H 8.896 8.896 8.540 0.356 RESID 19 (G): N 112.665 112.665 113.915 -1.250 RESID 19 (G): C 173.293 173.293 173.663 -0.370 RESID 19 (G): CA 44.670 44.670 45.506 -0.836 RESID 19 (G): H 8.571 8.571 8.822 -0.251 RESID 20 (E): N 118.512 118.512 119.082 -0.570 RESID 20 (E): HA 4.568 4.568 4.674 -0.106 RESID 20 (E): C 175.322 175.322 174.796 0.526 RESID 20 (E): CA 55.447 55.447 54.971 0.476 RESID 20 (E): CB 30.258 30.258 31.780 -1.522 RESID 20 (E): H 7.771 7.771 8.000 -0.229 RESID 21 (T): N 110.032 110.032 109.645 0.387 RESID 21 (T): HA 4.368 4.368 4.441 -0.073 RESID 21 (T): C 173.117 173.117 173.052 0.065 RESID 21 (T): CA 60.519 60.519 61.399 -0.880 RESID 21 (T): CB 68.968 68.968 69.735 -0.767 RESID 21 (T): H 8.675 8.675 8.335 0.340 RESID 22 (N): N 119.136 119.136 118.168 0.968 RESID 22 (N): HA 5.456 5.456 5.316 0.140 RESID 22 (N): C 173.107 173.107 173.262 -0.155 RESID 22 (N): CA 51.367 51.367 52.367 -1.000 RESID 22 (N): CB 43.937 43.937 42.861 1.076 RESID 22 (N): H 7.818 7.818 7.818 0.000 RESID 23 (C): N 116.239 116.239 118.129 -1.890 RESID 23 (C): HA 5.612 5.612 4.965 0.647 RESID 23 (C): C 174.106 174.106 173.754 0.352 RESID 23 (C): CA 51.759 51.759 58.737 -6.978 RESID 23 (C): CB 38.731 38.731 28.863 9.868 RESID 23 (C): H 9.265 9.265 9.044 0.221 RESID 24 (Y): N 113.685 113.685 119.329 -5.644 RESID 24 (Y): HA 6.220 6.220 5.874 0.346 RESID 24 (Y): C 174.535 174.535 173.759 0.776 RESID 24 (Y): CA 55.456 55.456 54.975 0.481 RESID 24 (Y): CB 41.038 41.038 41.986 -0.948 RESID 24 (Y): H 8.741 8.741 8.810 -0.069 RESID 25 (K): N 125.693 125.693 122.955 2.738 RESID 25 (K): HA 5.087 5.087 4.625 0.462 RESID 25 (K): C 172.539 172.539 174.679 -2.140 RESID 25 (K): CA 55.316 55.316 55.751 -0.435 RESID 25 (K): CB 36.420 36.420 35.725 0.695 RESID 25 (K): H 9.104 9.104 8.868 0.236 RESID 26 (K): N 129.854 129.854 129.828 0.026 RESID 26 (K): HA 5.899 5.899 5.760 0.139 RESID 26 (K): C 173.815 173.815 175.289 -1.474 RESID 26 (K): CA 53.381 53.381 54.665 -1.284 RESID 26 (K): CB 37.099 37.099 36.411 0.688 RESID 26 (K): H 9.982 9.982 9.104 0.878 RESID 27 (W): N 123.412 123.412 123.963 -0.551 RESID 27 (W): HA 6.212 6.212 5.882 0.330 RESID 27 (W): C 172.810 172.810 173.770 -0.960 RESID 27 (W): CA 56.267 56.267 56.685 -0.418 RESID 27 (W): CB 33.374 33.374 32.035 1.339 RESID 27 (W): H 9.119 9.119 8.456 0.663 RESID 28 (W): N 120.984 120.984 121.162 -0.178 RESID 28 (W): HA 5.017 5.017 5.158 -0.141 RESID 28 (W): C 171.959 171.959 173.940 -1.981 RESID 28 (W): CA 56.106 56.106 56.417 -0.311 RESID 28 (W): CB 30.758 30.758 31.590 -0.832 RESID 28 (W): H 8.679 8.679 8.843 -0.164 RESID 29 (S): N 113.876 113.876 114.682 -0.806 RESID 29 (S): HA 5.246 5.246 4.516 0.730 RESID 29 (S): C 173.021 173.021 174.135 -1.114 RESID 29 (S): CA 56.493 56.493 57.195 -0.702 RESID 29 (S): CB 64.345 64.345 64.752 -0.407 RESID 29 (S): H 8.552 8.552 8.531 0.021 RESID 30 (D): N 125.122 125.122 120.499 4.623 RESID 30 (D): HA 4.825 4.825 4.929 -0.104 RESID 30 (D): C 175.923 175.923 175.093 0.830 RESID 30 (D): CA 52.176 52.176 53.532 -1.356 RESID 30 (D): CB 41.496 41.496 43.768 -2.272 RESID 30 (D): H 8.596 8.596 7.870 0.726 RESID 31 (H): N 117.632 117.632 116.534 1.098 RESID 31 (H): HA 4.386 4.386 4.603 -0.217 RESID 31 (H): C 174.685 174.685 175.473 -0.788 RESID 31 (H): CA 57.535 57.535 58.033 -0.498 RESID 31 (H): CB 27.086 27.086 30.011 -2.925 RESID 31 (H): H 8.772 8.772 8.410 0.362 RESID 32 (R): N 117.896 117.896 118.329 -0.433 RESID 32 (R): HA 4.202 4.202 4.364 -0.162 RESID 32 (R): C 175.318 175.318 175.818 -0.500 RESID 32 (R): CA 55.834 55.834 56.901 -1.067 RESID 32 (R): CB 29.508 29.508 31.846 -2.337 RESID 32 (R): H 8.678 8.678 8.136 0.542 RESID 33 (G): N 108.623 108.623 105.861 2.762 RESID 33 (G): C 171.412 171.412 172.475 -1.063 RESID 33 (G): CA 43.657 43.657 44.449 -0.791 RESID 33 (G): H 7.904 7.904 7.293 0.611 RESID 34 (T): N 117.635 117.635 117.275 0.360 RESID 34 (T): HA 4.623 4.623 4.344 0.279 RESID 34 (T): C 172.818 172.818 173.950 -1.132 RESID 34 (T): CA 61.783 61.783 63.575 -1.792 RESID 34 (T): CB 69.196 69.196 69.331 -0.135 RESID 34 (T): H 8.322 8.322 8.170 0.152 RESID 35 (I): N 131.385 131.385 127.638 3.747 RESID 35 (I): HA 3.877 3.877 3.830 0.047 RESID 35 (I): C 173.094 173.094 174.172 -1.078 RESID 35 (I): CA 59.088 59.088 60.152 -1.064 RESID 35 (I): CB 37.467 37.467 38.513 -1.046 RESID 35 (I): H 8.643 8.643 8.069 0.574 RESID 36 (I): N 121.317 121.317 125.551 -4.234 RESID 36 (I): HA 5.131 5.131 4.848 0.283 RESID 36 (I): C 174.646 174.646 174.960 -0.314 RESID 36 (I): CA 58.817 58.817 59.997 -1.180 RESID 36 (I): CB 40.952 40.952 41.011 -0.059 RESID 36 (I): H 7.462 7.462 8.148 -0.686 RESID 37 (E): N 128.954 128.954 127.668 1.286 RESID 37 (E): HA 4.897 4.897 4.910 -0.013 RESID 37 (E): C 173.236 173.236 174.751 -1.515 RESID 37 (E): CA 53.724 53.724 54.931 -1.208 RESID 37 (E): CB 33.639 33.639 33.436 0.203 RESID 37 (E): H 9.888 9.888 9.449 0.439 RESID 38 (R): N 123.859 123.859 124.721 -0.862 RESID 38 (R): HA 4.835 4.835 4.659 0.176 RESID 38 (R): C 174.209 174.209 175.437 -1.228 RESID 38 (R): CA 52.930 52.930 54.063 -1.133 RESID 38 (R): CB 33.980 33.980 33.700 0.280 RESID 38 (R): H 8.661 8.661 8.100 0.561 RESID 39 (G): N 104.392 104.392 107.059 -2.667 RESID 39 (G): C 171.159 171.159 171.789 -0.630 RESID 39 (G): CA 45.442 45.442 44.976 0.466 RESID 39 (G): H 6.267 6.267 7.071 -0.804 RESID 40 (C): N 118.836 118.836 121.029 -2.193 RESID 40 (C): HA 5.185 5.185 4.703 0.482 RESID 40 (C): C 174.093 174.093 175.872 -1.779 RESID 40 (C): CA 55.413 55.413 59.236 -3.823 RESID 40 (C): CB 43.610 43.610 27.250 16.360 RESID 40 (C): H 8.693 8.693 8.785 -0.092 RESID 41 (G): N 111.168 111.168 113.114 -1.946 RESID 41 (G): C 169.975 169.975 172.186 -2.211 RESID 41 (G): CA 43.139 43.139 45.067 -1.928 RESID 41 (G): H 9.237 9.237 8.983 0.254 RESID 42 (C): N 113.121 113.121 120.995 -7.874 RESID 42 (C): HA 5.069 5.069 5.018 0.051 RESID 42 (C): C 170.387 170.387 173.199 -2.812 RESID 42 (C): CA 52.343 52.343 56.103 -3.760 RESID 42 (C): CB 36.986 36.986 25.992 10.994 RESID 42 (C): H 8.058 8.058 8.605 -0.547 RESID 43 (P): HA 4.255 4.255 4.549 -0.294 RESID 43 (P): C 173.571 173.571 175.543 -1.972 RESID 43 (P): CA 61.477 61.477 62.672 -1.195 RESID 43 (P): CB 31.517 31.517 32.366 -0.849 RESID 44 (K): N 116.977 116.977 119.437 -2.460 RESID 44 (K): HA 4.159 4.159 4.560 -0.401 RESID 44 (K): C 176.592 176.592 176.701 -0.109 RESID 44 (K): CA 55.063 55.063 54.941 0.122 RESID 44 (K): CB 31.648 31.648 33.448 -1.800 RESID 44 (K): H 7.767 7.767 8.222 -0.455 RESID 45 (V): N 116.938 116.938 118.951 -2.013 RESID 45 (V): HA 4.406 4.406 4.307 0.099 RESID 45 (V): C 174.435 174.435 175.565 -1.130 RESID 45 (V): CA 58.381 58.381 60.350 -1.969 RESID 45 (V): CB 34.085 34.085 33.602 0.483 RESID 45 (V): H 8.127 8.127 7.917 0.210 RESID 46 (K): N 122.896 122.896 121.807 1.089 RESID 46 (K): HA 4.396 4.396 4.516 -0.120 RESID 46 (K): C 172.594 172.594 174.843 -2.249 RESID 46 (K): CA 53.383 53.383 54.186 -0.803 RESID 46 (K): CB 31.283 31.283 31.521 -0.238 RESID 46 (K): H 7.863 7.863 8.108 -0.245 RESID 47 (P): HA 4.239 4.239 4.159 0.080 RESID 47 (P): C 176.608 176.608 177.633 -1.025 RESID 47 (P): CA 63.159 63.159 64.238 -1.079 RESID 47 (P): CB 30.650 30.650 31.655 -1.005 RESID 48 (G): N 112.179 112.179 111.488 0.691 RESID 48 (G): C 172.916 172.916 173.972 -1.056 RESID 48 (G): CA 44.122 44.122 44.728 -0.606 RESID 48 (G): H 8.585 8.585 8.482 0.103 RESID 49 (V): N 121.312 121.312 122.030 -0.718 RESID 49 (V): HA 4.036 4.036 3.834 0.202 RESID 49 (V): C 173.875 173.875 174.861 -0.986 RESID 49 (V): CA 61.147 61.147 62.202 -1.054 RESID 49 (V): CB 31.780 31.780 32.099 -0.319 RESID 49 (V): H 7.545 7.545 7.626 -0.081 RESID 50 (N): N 124.651 124.651 123.266 1.385 RESID 50 (N): HA 4.275 4.275 4.583 -0.308 RESID 50 (N): C 171.865 171.865 172.911 -1.046 RESID 50 (N): CA 52.193 52.193 51.899 0.294 RESID 50 (N): CB 37.780 37.780 39.338 -1.558 RESID 50 (N): H 8.216 8.216 8.221 -0.005 RESID 51 (L): N 122.116 122.116 122.613 -0.497 RESID 51 (L): HA 5.213 5.213 5.273 -0.060 RESID 51 (L): C 174.585 174.585 175.179 -0.594 RESID 51 (L): CA 53.287 53.287 53.988 -0.701 RESID 51 (L): CB 46.262 46.262 46.156 0.106 RESID 51 (L): H 8.096 8.096 8.157 -0.061 RESID 52 (N): N 124.854 124.854 122.612 2.242 RESID 52 (N): HA 5.166 5.166 5.005 0.161 RESID 52 (N): C 173.251 173.251 173.860 -0.609 RESID 52 (N): CA 51.886 51.886 52.642 -0.756 RESID 52 (N): CB 41.606 41.606 41.443 0.163 RESID 52 (N): H 9.387 9.387 8.603 0.784 RESID 53 (C): N 122.521 122.521 122.426 0.095 RESID 53 (C): HA 5.847 5.847 5.870 -0.023 RESID 53 (C): C 171.442 171.442 174.976 -3.534 RESID 53 (C): CA 52.930 52.930 57.958 -5.028 RESID 53 (C): CB 42.537 42.537 28.802 13.735 RESID 53 (C): H 8.933 8.933 8.785 0.148 RESID 54 (C): N 120.045 120.045 121.026 -0.981 RESID 54 (C): HA 5.202 5.202 4.799 0.403 RESID 54 (C): C 173.402 173.402 173.158 0.244 RESID 54 (C): CA 53.439 53.439 57.868 -4.429 RESID 54 (C): CB 45.084 45.084 30.836 14.248 RESID 54 (C): H 9.383 9.383 9.143 0.240 RESID 55 (R): N 118.394 118.394 121.801 -3.407 RESID 55 (R): HA 5.002 5.002 4.785 0.217 RESID 55 (R): C 174.778 174.778 175.486 -0.708 RESID 55 (R): CA 56.073 56.073 55.578 0.495 RESID 55 (R): CB 31.457 31.457 29.640 1.817 RESID 55 (R): H 8.786 8.786 8.826 -0.040 RESID 56 (T): N 110.430 110.430 112.489 -2.059 RESID 56 (T): HA 4.690 4.690 4.656 0.034 RESID 56 (T): C 172.583 172.583 173.135 -0.552 RESID 56 (T): CA 59.078 59.078 59.515 -0.437 RESID 56 (T): CB 70.956 70.956 71.659 -0.703 RESID 56 (T): H 7.421 7.421 7.684 -0.263 RESID 57 (D): N 119.012 119.012 123.423 -4.411 RESID 57 (D): HA 4.669 4.669 4.543 0.126 RESID 57 (D): C 176.660 176.660 177.017 -0.357 RESID 57 (D): CA 54.956 54.956 56.263 -1.307 RESID 57 (D): CB 40.615 40.615 41.093 -0.478 RESID 57 (D): H 8.227 8.227 8.505 -0.278 RESID 58 (R): N 112.926 112.926 116.815 -3.889 RESID 58 (R): HA 3.243 3.243 3.898 -0.655 RESID 58 (R): C 174.617 174.617 176.857 -2.240 RESID 58 (R): CA 57.402 57.402 57.447 -0.045 RESID 58 (R): CB 25.671 25.671 27.009 -1.339 RESID 58 (R): H 9.491 9.491 8.846 0.645 RESID 59 (C): N 113.341 113.341 113.739 -0.398 RESID 59 (C): HA 4.456 4.456 4.546 -0.090 RESID 59 (C): C 173.236 173.236 175.913 -2.677 RESID 59 (C): CA 56.422 56.422 58.845 -2.423 RESID 59 (C): CB 44.321 44.321 27.787 16.534 RESID 59 (C): H 7.797 7.797 7.962 -0.165 RESID 60 (N): N 121.757 121.757 121.132 0.625 RESID 60 (N): HA 4.724 4.724 4.652 0.072 RESID 60 (N): C 172.744 172.744 173.734 -0.990 RESID 60 (N): CA 52.040 52.040 51.965 0.075 RESID 60 (N): CB 36.021 36.021 36.509 -0.488 RESID 60 (N): H 9.079 9.079 8.623 0.456 N HA C CA CB H RESID 3 (C): -0.018 -0.038 0.003 -7.263 9.537 -0.262 RESID 4 (H): -5.171 0.497 -0.249 -0.721 -3.180 0.351 RESID 5 (N): -4.659 -0.042 -1.626 -0.978 -1.943 0.356 RESID 6 (Q): 8.036 0.136 -1.748 -1.110 -3.560 1.407 RESID 7 (Q): 0.284 -0.319 -0.331 0.160 -1.602 0.016 RESID 8 (S): -0.484 -0.097 -1.806 -0.966 -0.995 0.775 RESID 9 (S): 2.057 0.186 -2.081 -1.857 -1.126 -0.216 RESID 10 (Q): -1.809 0.105 -2.070 -1.021 -0.964 0.471 RESID 11 (P): ----- 0.093 -0.913 -1.631 -1.383 ----- RESID 12 (P): ----- -0.566 -0.172 -0.792 -1.013 ----- RESID 13 (T): -2.823 -0.036 1.957 0.144 0.529 -0.394 RESID 14 (T): 3.990 0.369 -0.848 -1.093 -0.210 0.475 RESID 15 (K): -2.613 -0.112 -1.096 -1.731 -0.678 0.035 RESID 16 (T): -0.571 -0.090 -0.634 -1.444 -1.026 0.306 RESID 17 (C): -0.402 0.266 -1.182 -5.969 12.327 0.287 RESID 18 (S): -1.159 -0.079 -1.032 -0.808 -1.909 0.356 RESID 19 (G): -1.250 ----- -0.370 -0.836 ----- -0.251 RESID 20 (E): -0.570 -0.106 0.526 0.476 -1.522 -0.229 RESID 21 (T): 0.387 -0.073 0.065 -0.880 -0.767 0.340 RESID 22 (N): 0.968 0.140 -0.155 -1.000 1.076 0.000 RESID 23 (C): -1.890 0.647 0.352 -6.978 9.868 0.221 RESID 24 (Y): -5.644 0.346 0.776 0.481 -0.948 -0.069 RESID 25 (K): 2.738 0.462 -2.140 -0.435 0.695 0.236 RESID 26 (K): 0.026 0.139 -1.474 -1.284 0.688 0.878 RESID 27 (W): -0.551 0.330 -0.960 -0.418 1.339 0.663 RESID 28 (W): -0.178 -0.141 -1.981 -0.311 -0.832 -0.164 RESID 29 (S): -0.806 0.730 -1.114 -0.702 -0.407 0.021 RESID 30 (D): 4.623 -0.104 0.830 -1.356 -2.272 0.726 RESID 31 (H): 1.098 -0.217 -0.788 -0.498 -2.925 0.362 RESID 32 (R): -0.433 -0.162 -0.500 -1.067 -2.337 0.542 RESID 33 (G): 2.762 ----- -1.063 -0.791 ----- 0.611 RESID 34 (T): 0.360 0.279 -1.132 -1.792 -0.135 0.152 RESID 35 (I): 3.747 0.047 -1.078 -1.064 -1.046 0.574 RESID 36 (I): -4.234 0.283 -0.314 -1.180 -0.059 -0.686 RESID 37 (E): 1.286 -0.013 -1.515 -1.208 0.203 0.439 RESID 38 (R): -0.862 0.176 -1.228 -1.133 0.280 0.561 RESID 39 (G): -2.667 ----- -0.630 0.466 ----- -0.804 RESID 40 (C): -2.193 0.482 -1.779 -3.823 16.360 -0.092 RESID 41 (G): -1.946 ----- -2.211 -1.928 ----- 0.254 RESID 42 (C): -7.874 0.051 -2.812 -3.760 10.994 -0.547 RESID 43 (P): ----- -0.294 -1.972 -1.195 -0.849 ----- RESID 44 (K): -2.460 -0.401 -0.109 0.122 -1.800 -0.455 RESID 45 (V): -2.013 0.099 -1.130 -1.969 0.483 0.210 RESID 46 (K): 1.089 -0.120 -2.249 -0.803 -0.238 -0.245 RESID 47 (P): ----- 0.080 -1.025 -1.079 -1.005 ----- RESID 48 (G): 0.691 ----- -1.056 -0.606 ----- 0.103 RESID 49 (V): -0.718 0.202 -0.986 -1.054 -0.319 -0.081 RESID 50 (N): 1.385 -0.308 -1.046 0.294 -1.558 -0.005 RESID 51 (L): -0.497 -0.060 -0.594 -0.701 0.106 -0.061 RESID 52 (N): 2.242 0.161 -0.609 -0.756 0.163 0.784 RESID 53 (C): 0.095 -0.023 -3.534 -5.028 13.735 0.148 RESID 54 (C): -0.981 0.403 0.244 -4.429 14.248 0.240 RESID 55 (R): -3.407 0.217 -0.708 0.495 1.817 -0.040 RESID 56 (T): -2.059 0.034 -0.552 -0.437 -0.703 -0.263 RESID 57 (D): -4.411 0.126 -0.357 -1.307 -0.478 -0.278 RESID 58 (R): -3.889 -0.655 -2.240 -0.045 -1.339 0.645 RESID 59 (C): -0.398 -0.090 -2.677 -2.423 16.534 -0.165 RESID 60 (N): 0.625 0.072 -0.990 0.075 -0.488 0.456 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 55 Average Difference: 0.525 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 64 Average Difference: -0.061 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 59 Average Difference: 0.972 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 2.138 ppm Count: 59 Average Difference: 1.355 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 5.239 ppm Count: 54 Average Difference: -1.245 +/- 5.136 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 55 Average Difference: -0.169 +/- 0.424 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 124.299 3.436 RESID 2 (E): HA 5.038 5.038 5.141 -0.103 RESID 2 (E): C 174.236 174.236 175.696 -1.460 RESID 2 (E): CA 53.432 53.432 54.690 -1.258 RESID 2 (E): CB 30.992 30.992 32.311 -1.319 RESID 2 (E): H 8.870 8.870 8.065 0.805 RESID 3 (C): N 120.495 120.495 120.720 -0.225 RESID 3 (C): HA 5.051 5.051 5.056 -0.005 RESID 3 (C): C 174.727 174.727 174.745 -0.018 RESID 3 (C): CA 50.417 50.417 57.778 -7.361 RESID 3 (C): CB 39.929 39.929 30.518 9.411 RESID 3 (C): H 8.664 8.664 8.901 -0.237 RESID 4 (H): N 120.439 120.439 124.444 -4.005 RESID 4 (H): HA 5.171 5.171 4.690 0.481 RESID 4 (H): C 175.445 175.445 175.427 0.018 RESID 4 (H): CA 57.135 57.135 57.949 -0.814 RESID 4 (H): CB 27.353 27.353 30.641 -3.288 RESID 4 (H): H 9.647 9.647 9.274 0.373 RESID 5 (N): N 116.539 116.539 119.601 -3.062 RESID 5 (N): HA 4.798 4.798 4.924 -0.126 RESID 5 (N): C 173.159 173.159 175.755 -2.596 RESID 5 (N): CA 51.110 51.110 52.215 -1.105 RESID 5 (N): CB 37.952 37.952 40.334 -2.382 RESID 5 (N): H 8.284 8.284 8.000 0.284 RESID 6 (Q): N 126.434 126.434 118.739 7.695 RESID 6 (Q): HA 4.508 4.508 4.350 0.158 RESID 6 (Q): C 173.856 173.856 175.569 -1.713 RESID 6 (Q): CA 54.973 54.973 56.085 -1.112 RESID 6 (Q): CB 25.850 25.850 29.207 -3.357 RESID 6 (Q): H 9.069 9.069 7.732 1.337 RESID 7 (Q): N 121.867 121.867 120.832 1.035 RESID 7 (Q): HA 4.735 4.735 5.091 -0.356 RESID 7 (Q): C 175.782 175.782 176.093 -0.311 RESID 7 (Q): CA 53.731 53.731 53.953 -0.222 RESID 7 (Q): CB 29.925 29.925 31.442 -1.516 RESID 7 (Q): H 8.393 8.393 8.357 0.036 RESID 8 (S): N 116.084 116.084 116.282 -0.198 RESID 8 (S): HA 3.836 3.836 3.946 -0.110 RESID 8 (S): C 173.893 173.893 175.900 -2.007 RESID 8 (S): CA 59.315 59.315 60.629 -1.314 RESID 8 (S): CB 61.573 61.573 62.168 -0.595 RESID 8 (S): H 9.651 9.651 9.050 0.601 RESID 9 (S): N 119.720 119.720 117.979 1.741 RESID 9 (S): HA 4.623 4.623 4.382 0.241 RESID 9 (S): C 173.119 173.119 175.066 -1.947 RESID 9 (S): CA 56.718 56.718 58.609 -1.891 RESID 9 (S): CB 61.958 61.958 63.029 -1.071 RESID 9 (S): H 8.253 8.253 8.499 -0.246 RESID 10 (Q): N 121.130 121.130 123.207 -2.077 RESID 10 (Q): HA 4.297 4.297 4.211 0.086 RESID 10 (Q): C 172.098 172.098 174.128 -2.030 RESID 10 (Q): CA 54.310 54.310 55.369 -1.059 RESID 10 (Q): CB 26.550 26.550 27.328 -0.778 RESID 10 (Q): H 8.038 8.038 7.566 0.472 RESID 11 (P): HA 4.529 4.529 4.433 0.096 RESID 11 (P): C 174.059 174.059 174.970 -0.911 RESID 11 (P): CA 60.718 60.718 62.355 -1.637 RESID 11 (P): CB 30.046 30.046 31.444 -1.398 RESID 12 (P): HA 3.775 3.775 4.336 -0.561 RESID 12 (P): C 175.895 175.895 176.075 -0.180 RESID 12 (P): CA 62.814 62.814 63.600 -0.786 RESID 12 (P): CB 31.256 31.256 32.283 -1.027 RESID 13 (T): N 113.795 113.795 116.155 -2.360 RESID 13 (T): HA 4.720 4.720 4.775 -0.055 RESID 13 (T): C 174.613 174.613 172.624 1.989 RESID 13 (T): CA 59.608 59.608 59.487 0.121 RESID 13 (T): CB 72.165 72.165 71.683 0.482 RESID 13 (T): H 7.918 7.918 8.239 -0.321 RESID 14 (T): N 113.678 113.678 109.433 4.245 RESID 14 (T): HA 4.996 4.996 4.812 0.184 RESID 14 (T): C 172.085 172.085 172.942 -0.857 RESID 14 (T): CA 59.268 59.268 60.123 -0.855 RESID 14 (T): CB 71.359 71.359 71.591 -0.232 RESID 14 (T): H 8.612 8.612 8.111 0.501 RESID 15 (K): N 118.848 118.848 121.241 -2.393 RESID 15 (K): HA 4.623 4.623 4.656 -0.033 RESID 15 (K): C 173.408 173.408 174.808 -1.400 RESID 15 (K): CA 53.470 53.470 54.916 -1.446 RESID 15 (K): CB 35.389 35.389 36.136 -0.748 RESID 15 (K): H 8.719 8.719 8.704 0.015 RESID 16 (T): N 119.522 119.522 120.434 -0.912 RESID 16 (T): HA 4.466 4.466 4.619 -0.153 RESID 16 (T): C 173.947 173.947 174.803 -0.856 RESID 16 (T): CA 62.004 62.004 63.241 -1.237 RESID 16 (T): CB 68.162 68.162 69.174 -1.012 RESID 16 (T): H 8.568 8.568 8.227 0.341 RESID 17 (C): N 126.659 126.659 126.845 -0.186 RESID 17 (C): HA 4.801 4.801 4.545 0.256 RESID 17 (C): C 174.293 174.293 175.211 -0.918 RESID 17 (C): CA 52.113 52.113 58.318 -6.205 RESID 17 (C): CB 38.548 38.548 26.328 12.220 RESID 17 (C): H 8.806 8.806 8.395 0.411 RESID 18 (S): N 120.410 120.410 120.835 -0.425 RESID 18 (S): HA 4.478 4.478 4.507 -0.029 RESID 18 (S): C 174.252 174.252 175.442 -1.190 RESID 18 (S): CA 57.546 57.546 58.621 -1.075 RESID 18 (S): CB 61.955 61.955 63.608 -1.653 RESID 18 (S): H 8.896 8.896 8.585 0.311 RESID 19 (G): N 112.665 112.665 114.421 -1.756 RESID 19 (G): C 173.293 173.293 173.591 -0.298 RESID 19 (G): CA 44.670 44.670 45.613 -0.943 RESID 19 (G): H 8.571 8.571 8.759 -0.188 RESID 20 (E): N 118.512 118.512 119.632 -1.120 RESID 20 (E): HA 4.568 4.568 4.652 -0.084 RESID 20 (E): C 175.322 175.322 175.106 0.216 RESID 20 (E): CA 55.447 55.447 54.782 0.665 RESID 20 (E): CB 30.258 30.258 31.732 -1.474 RESID 20 (E): H 7.771 7.771 7.978 -0.207 RESID 21 (T): N 110.032 110.032 109.728 0.304 RESID 21 (T): HA 4.368 4.368 4.443 -0.075 RESID 21 (T): C 173.117 173.117 173.060 0.057 RESID 21 (T): CA 60.519 60.519 61.387 -0.868 RESID 21 (T): CB 68.968 68.968 69.733 -0.765 RESID 21 (T): H 8.675 8.675 8.338 0.337 RESID 22 (N): N 119.136 119.136 118.187 0.949 RESID 22 (N): HA 5.456 5.456 5.323 0.133 RESID 22 (N): C 173.107 173.107 173.276 -0.169 RESID 22 (N): CA 51.367 51.367 52.361 -0.994 RESID 22 (N): CB 43.937 43.937 42.858 1.079 RESID 22 (N): H 7.818 7.818 7.822 -0.004 RESID 23 (C): N 116.239 116.239 118.080 -1.841 RESID 23 (C): HA 5.612 5.612 4.973 0.639 RESID 23 (C): C 174.106 174.106 173.816 0.290 RESID 23 (C): CA 51.759 51.759 58.724 -6.965 RESID 23 (C): CB 38.731 38.731 28.835 9.896 RESID 23 (C): H 9.265 9.265 9.020 0.245 RESID 24 (Y): N 113.685 113.685 119.241 -5.556 RESID 24 (Y): HA 6.220 6.220 5.877 0.343 RESID 24 (Y): C 174.535 174.535 173.860 0.675 RESID 24 (Y): CA 55.456 55.456 54.939 0.517 RESID 24 (Y): CB 41.038 41.038 42.032 -0.994 RESID 24 (Y): H 8.741 8.741 8.812 -0.071 RESID 25 (K): N 125.693 125.693 122.623 3.070 RESID 25 (K): HA 5.087 5.087 4.616 0.471 RESID 25 (K): C 172.539 172.539 174.644 -2.105 RESID 25 (K): CA 55.316 55.316 55.784 -0.468 RESID 25 (K): CB 36.420 36.420 35.860 0.560 RESID 25 (K): H 9.104 9.104 8.830 0.274 RESID 26 (K): N 129.854 129.854 129.892 -0.038 RESID 26 (K): HA 5.899 5.899 5.767 0.132 RESID 26 (K): C 173.815 173.815 175.289 -1.474 RESID 26 (K): CA 53.381 53.381 54.642 -1.261 RESID 26 (K): CB 37.099 37.099 36.414 0.685 RESID 26 (K): H 9.982 9.982 9.080 0.902 RESID 27 (W): N 123.412 123.412 124.202 -0.790 RESID 27 (W): HA 6.212 6.212 5.843 0.369 RESID 27 (W): C 172.810 172.810 173.784 -0.974 RESID 27 (W): CA 56.267 56.267 56.576 -0.309 RESID 27 (W): CB 33.374 33.374 32.036 1.338 RESID 27 (W): H 9.119 9.119 8.488 0.631 RESID 28 (W): N 120.984 120.984 120.637 0.347 RESID 28 (W): HA 5.017 5.017 5.155 -0.138 RESID 28 (W): C 171.959 171.959 173.640 -1.681 RESID 28 (W): CA 56.106 56.106 56.429 -0.324 RESID 28 (W): CB 30.758 30.758 31.180 -0.422 RESID 28 (W): H 8.679 8.679 8.885 -0.206 RESID 29 (S): N 113.876 113.876 115.481 -1.605 RESID 29 (S): HA 5.246 5.246 4.501 0.745 RESID 29 (S): C 173.021 173.021 173.944 -0.923 RESID 29 (S): CA 56.493 56.493 57.333 -0.840 RESID 29 (S): CB 64.345 64.345 64.094 0.251 RESID 29 (S): H 8.552 8.552 8.668 -0.116 RESID 30 (D): N 125.122 125.122 123.282 1.840 RESID 30 (D): HA 4.825 4.825 4.951 -0.126 RESID 30 (D): C 175.923 175.923 175.071 0.852 RESID 30 (D): CA 52.176 52.176 53.590 -1.413 RESID 30 (D): CB 41.496 41.496 43.120 -1.625 RESID 30 (D): H 8.596 8.596 8.103 0.493 RESID 31 (H): N 117.632 117.632 118.764 -1.132 RESID 31 (H): HA 4.386 4.386 4.433 -0.047 RESID 31 (H): C 174.685 174.685 175.621 -0.936 RESID 31 (H): CA 57.535 57.535 58.203 -0.668 RESID 31 (H): CB 27.086 27.086 30.332 -3.246 RESID 31 (H): H 8.772 8.772 8.438 0.334 RESID 32 (R): N 117.896 117.896 119.759 -1.863 RESID 32 (R): HA 4.202 4.202 4.316 -0.114 RESID 32 (R): C 175.318 175.318 175.402 -0.084 RESID 32 (R): CA 55.834 55.834 57.253 -1.419 RESID 32 (R): CB 29.508 29.508 32.270 -2.761 RESID 32 (R): H 8.678 8.678 8.386 0.292 RESID 33 (G): N 108.623 108.623 105.780 2.843 RESID 33 (G): C 171.412 171.412 172.471 -1.059 RESID 33 (G): CA 43.657 43.657 44.551 -0.894 RESID 33 (G): H 7.904 7.904 7.474 0.430 RESID 34 (T): N 117.635 117.635 117.306 0.329 RESID 34 (T): HA 4.623 4.623 4.390 0.233 RESID 34 (T): C 172.818 172.818 173.975 -1.157 RESID 34 (T): CA 61.783 61.783 63.563 -1.780 RESID 34 (T): CB 69.196 69.196 69.356 -0.160 RESID 34 (T): H 8.322 8.322 8.196 0.126 RESID 35 (I): N 131.385 131.385 127.704 3.681 RESID 35 (I): HA 3.877 3.877 3.821 0.056 RESID 35 (I): C 173.094 173.094 174.171 -1.077 RESID 35 (I): CA 59.088 59.088 60.288 -1.200 RESID 35 (I): CB 37.467 37.467 38.490 -1.023 RESID 35 (I): H 8.643 8.643 8.197 0.446 RESID 36 (I): N 121.317 121.317 125.594 -4.277 RESID 36 (I): HA 5.131 5.131 4.840 0.291 RESID 36 (I): C 174.646 174.646 174.870 -0.224 RESID 36 (I): CA 58.817 58.817 60.041 -1.224 RESID 36 (I): CB 40.952 40.952 41.056 -0.103 RESID 36 (I): H 7.462 7.462 8.099 -0.637 RESID 37 (E): N 128.954 128.954 127.679 1.275 RESID 37 (E): HA 4.897 4.897 4.889 0.008 RESID 37 (E): C 173.236 173.236 174.874 -1.638 RESID 37 (E): CA 53.724 53.724 55.145 -1.421 RESID 37 (E): CB 33.639 33.639 33.463 0.176 RESID 37 (E): H 9.888 9.888 9.440 0.448 RESID 38 (R): N 123.859 123.859 125.051 -1.192 RESID 38 (R): HA 4.835 4.835 4.641 0.194 RESID 38 (R): C 174.209 174.209 175.331 -1.122 RESID 38 (R): CA 52.930 52.930 54.190 -1.260 RESID 38 (R): CB 33.980 33.980 33.849 0.131 RESID 38 (R): H 8.661 8.661 8.066 0.595 RESID 39 (G): N 104.392 104.392 106.993 -2.601 RESID 39 (G): C 171.159 171.159 171.801 -0.642 RESID 39 (G): CA 45.442 45.442 44.924 0.518 RESID 39 (G): H 6.267 6.267 7.018 -0.751 RESID 40 (C): N 118.836 118.836 121.080 -2.244 RESID 40 (C): HA 5.185 5.185 4.708 0.477 RESID 40 (C): C 174.093 174.093 175.879 -1.786 RESID 40 (C): CA 55.413 55.413 59.297 -3.884 RESID 40 (C): CB 43.610 43.610 27.154 16.456 RESID 40 (C): H 8.693 8.693 8.774 -0.081 RESID 41 (G): N 111.168 111.168 112.692 -1.524 RESID 41 (G): C 169.975 169.975 172.182 -2.207 RESID 41 (G): CA 43.139 43.139 45.047 -1.908 RESID 41 (G): H 9.237 9.237 8.939 0.298 RESID 42 (C): N 113.121 113.121 121.021 -7.900 RESID 42 (C): HA 5.069 5.069 5.025 0.044 RESID 42 (C): C 170.387 170.387 173.289 -2.902 RESID 42 (C): CA 52.343 52.343 56.092 -3.749 RESID 42 (C): CB 36.986 36.986 25.886 11.101 RESID 42 (C): H 8.058 8.058 8.613 -0.555 RESID 43 (P): HA 4.255 4.255 4.512 -0.257 RESID 43 (P): C 173.571 173.571 175.302 -1.731 RESID 43 (P): CA 61.477 61.477 62.662 -1.185 RESID 43 (P): CB 31.517 31.517 32.324 -0.807 RESID 44 (K): N 116.977 116.977 119.307 -2.330 RESID 44 (K): HA 4.159 4.159 4.468 -0.309 RESID 44 (K): C 176.592 176.592 176.161 0.431 RESID 44 (K): CA 55.063 55.063 55.374 -0.311 RESID 44 (K): CB 31.648 31.648 33.293 -1.645 RESID 44 (K): H 7.767 7.767 8.095 -0.328 RESID 45 (V): N 116.938 116.938 117.967 -1.029 RESID 45 (V): HA 4.406 4.406 4.204 0.202 RESID 45 (V): C 174.435 174.435 175.301 -0.866 RESID 45 (V): CA 58.381 58.381 60.871 -2.490 RESID 45 (V): CB 34.085 34.085 33.736 0.349 RESID 45 (V): H 8.127 8.127 8.049 0.078 RESID 46 (K): N 122.896 122.896 122.074 0.822 RESID 46 (K): HA 4.396 4.396 4.515 -0.119 RESID 46 (K): C 172.594 172.594 174.752 -2.158 RESID 46 (K): CA 53.383 53.383 54.141 -0.758 RESID 46 (K): CB 31.283 31.283 31.518 -0.235 RESID 46 (K): H 7.863 7.863 8.098 -0.235 RESID 47 (P): HA 4.239 4.239 4.144 0.095 RESID 47 (P): C 176.608 176.608 177.652 -1.044 RESID 47 (P): CA 63.159 63.159 64.248 -1.089 RESID 47 (P): CB 30.650 30.650 31.639 -0.989 RESID 48 (G): N 112.179 112.179 110.718 1.461 RESID 48 (G): C 172.916 172.916 173.998 -1.082 RESID 48 (G): CA 44.122 44.122 44.821 -0.699 RESID 48 (G): H 8.585 8.585 8.468 0.117 RESID 49 (V): N 121.312 121.312 121.833 -0.521 RESID 49 (V): HA 4.036 4.036 3.892 0.144 RESID 49 (V): C 173.875 173.875 175.116 -1.241 RESID 49 (V): CA 61.147 61.147 62.375 -1.228 RESID 49 (V): CB 31.780 31.780 32.050 -0.270 RESID 49 (V): H 7.545 7.545 7.549 -0.004 RESID 50 (N): N 124.651 124.651 123.413 1.238 RESID 50 (N): HA 4.275 4.275 4.608 -0.333 RESID 50 (N): C 171.865 171.865 172.918 -1.053 RESID 50 (N): CA 52.193 52.193 51.940 0.253 RESID 50 (N): CB 37.780 37.780 39.453 -1.673 RESID 50 (N): H 8.216 8.216 8.383 -0.167 RESID 51 (L): N 122.116 122.116 122.464 -0.348 RESID 51 (L): HA 5.213 5.213 5.281 -0.068 RESID 51 (L): C 174.585 174.585 175.248 -0.663 RESID 51 (L): CA 53.287 53.287 54.011 -0.724 RESID 51 (L): CB 46.262 46.262 46.130 0.132 RESID 51 (L): H 8.096 8.096 8.143 -0.047 RESID 52 (N): N 124.854 124.854 122.665 2.189 RESID 52 (N): HA 5.166 5.166 5.027 0.139 RESID 52 (N): C 173.251 173.251 173.944 -0.693 RESID 52 (N): CA 51.886 51.886 52.728 -0.842 RESID 52 (N): CB 41.606 41.606 41.640 -0.034 RESID 52 (N): H 9.387 9.387 8.620 0.767 RESID 53 (C): N 122.521 122.521 122.951 -0.430 RESID 53 (C): HA 5.847 5.847 5.864 -0.017 RESID 53 (C): C 171.442 171.442 175.097 -3.655 RESID 53 (C): CA 52.930 52.930 57.752 -4.822 RESID 53 (C): CB 42.537 42.537 28.653 13.884 RESID 53 (C): H 8.933 8.933 8.668 0.265 RESID 54 (C): N 120.045 120.045 120.653 -0.608 RESID 54 (C): HA 5.202 5.202 4.812 0.390 RESID 54 (C): C 173.402 173.402 173.201 0.201 RESID 54 (C): CA 53.439 53.439 57.432 -3.994 RESID 54 (C): CB 45.084 45.084 30.408 14.676 RESID 54 (C): H 9.383 9.383 9.195 0.188 RESID 55 (R): N 118.394 118.394 121.731 -3.337 RESID 55 (R): HA 5.002 5.002 4.812 0.190 RESID 55 (R): C 174.778 174.778 175.471 -0.693 RESID 55 (R): CA 56.073 56.073 55.539 0.534 RESID 55 (R): CB 31.457 31.457 29.913 1.544 RESID 55 (R): H 8.786 8.786 8.785 0.001 RESID 56 (T): N 110.430 110.430 112.946 -2.516 RESID 56 (T): HA 4.690 4.690 4.632 0.058 RESID 56 (T): C 172.583 172.583 173.155 -0.572 RESID 56 (T): CA 59.078 59.078 59.825 -0.747 RESID 56 (T): CB 70.956 70.956 71.468 -0.512 RESID 56 (T): H 7.421 7.421 7.684 -0.263 RESID 57 (D): N 119.012 119.012 123.412 -4.400 RESID 57 (D): HA 4.669 4.669 4.698 -0.029 RESID 57 (D): C 176.660 176.660 176.947 -0.287 RESID 57 (D): CA 54.956 54.956 55.577 -0.621 RESID 57 (D): CB 40.615 40.615 40.795 -0.180 RESID 57 (D): H 8.227 8.227 8.502 -0.275 RESID 58 (R): N 112.926 112.926 116.905 -3.979 RESID 58 (R): HA 3.243 3.243 3.893 -0.650 RESID 58 (R): C 174.617 174.617 176.634 -2.017 RESID 58 (R): CA 57.402 57.402 57.535 -0.133 RESID 58 (R): CB 25.671 25.671 26.970 -1.299 RESID 58 (R): H 9.491 9.491 8.812 0.679 RESID 59 (C): N 113.341 113.341 113.889 -0.548 RESID 59 (C): HA 4.456 4.456 4.542 -0.086 RESID 59 (C): C 173.236 173.236 175.925 -2.689 RESID 59 (C): CA 56.422 56.422 58.877 -2.455 RESID 59 (C): CB 44.321 44.321 27.753 16.567 RESID 59 (C): H 7.797 7.797 7.943 -0.146 RESID 60 (N): N 121.757 121.757 121.542 0.215 RESID 60 (N): HA 4.724 4.724 4.657 0.067 RESID 60 (N): C 172.744 172.744 173.768 -1.024 RESID 60 (N): CA 52.040 52.040 52.062 -0.022 RESID 60 (N): CB 36.021 36.021 36.501 -0.480 RESID 60 (N): H 9.079 9.079 8.614 0.465 N HA C CA CB H RESID 3 (C): -0.225 -0.005 -0.018 -7.361 9.411 -0.237 RESID 4 (H): -4.005 0.481 0.018 -0.814 -3.288 0.373 RESID 5 (N): -3.062 -0.126 -2.596 -1.105 -2.382 0.284 RESID 6 (Q): 7.695 0.158 -1.713 -1.112 -3.357 1.337 RESID 7 (Q): 1.035 -0.356 -0.311 -0.222 -1.516 0.036 RESID 8 (S): -0.198 -0.110 -2.007 -1.314 -0.595 0.601 RESID 9 (S): 1.741 0.241 -1.947 -1.891 -1.071 -0.246 RESID 10 (Q): -2.077 0.086 -2.030 -1.059 -0.778 0.472 RESID 11 (P): ----- 0.096 -0.911 -1.637 -1.398 ----- RESID 12 (P): ----- -0.561 -0.180 -0.786 -1.027 ----- RESID 13 (T): -2.360 -0.055 1.989 0.121 0.482 -0.321 RESID 14 (T): 4.245 0.184 -0.857 -0.855 -0.232 0.501 RESID 15 (K): -2.393 -0.033 -1.400 -1.446 -0.748 0.015 RESID 16 (T): -0.912 -0.153 -0.856 -1.237 -1.012 0.341 RESID 17 (C): -0.186 0.256 -0.918 -6.205 12.220 0.411 RESID 18 (S): -0.425 -0.029 -1.190 -1.075 -1.653 0.311 RESID 19 (G): -1.756 ----- -0.298 -0.943 ----- -0.188 RESID 20 (E): -1.120 -0.084 0.216 0.665 -1.474 -0.207 RESID 21 (T): 0.304 -0.075 0.057 -0.868 -0.765 0.337 RESID 22 (N): 0.949 0.133 -0.169 -0.994 1.079 -0.004 RESID 23 (C): -1.841 0.639 0.290 -6.965 9.896 0.245 RESID 24 (Y): -5.556 0.343 0.675 0.517 -0.994 -0.071 RESID 25 (K): 3.070 0.471 -2.105 -0.468 0.560 0.274 RESID 26 (K): -0.038 0.132 -1.474 -1.261 0.685 0.902 RESID 27 (W): -0.790 0.369 -0.974 -0.309 1.338 0.631 RESID 28 (W): 0.347 -0.138 -1.681 -0.324 -0.422 -0.206 RESID 29 (S): -1.605 0.745 -0.923 -0.840 0.251 -0.116 RESID 30 (D): 1.840 -0.126 0.852 -1.413 -1.625 0.493 RESID 31 (H): -1.132 -0.047 -0.936 -0.668 -3.246 0.334 RESID 32 (R): -1.863 -0.114 -0.084 -1.419 -2.761 0.292 RESID 33 (G): 2.843 ----- -1.059 -0.894 ----- 0.430 RESID 34 (T): 0.329 0.233 -1.157 -1.780 -0.160 0.126 RESID 35 (I): 3.681 0.056 -1.077 -1.200 -1.023 0.446 RESID 36 (I): -4.277 0.291 -0.224 -1.224 -0.103 -0.637 RESID 37 (E): 1.275 0.008 -1.638 -1.421 0.176 0.448 RESID 38 (R): -1.192 0.194 -1.122 -1.260 0.131 0.595 RESID 39 (G): -2.601 ----- -0.642 0.518 ----- -0.751 RESID 40 (C): -2.244 0.477 -1.786 -3.884 16.456 -0.081 RESID 41 (G): -1.524 ----- -2.207 -1.908 ----- 0.298 RESID 42 (C): -7.900 0.044 -2.902 -3.749 11.101 -0.555 RESID 43 (P): ----- -0.257 -1.731 -1.185 -0.807 ----- RESID 44 (K): -2.330 -0.309 0.431 -0.311 -1.645 -0.328 RESID 45 (V): -1.029 0.202 -0.866 -2.490 0.349 0.078 RESID 46 (K): 0.822 -0.119 -2.158 -0.758 -0.235 -0.235 RESID 47 (P): ----- 0.095 -1.044 -1.089 -0.989 ----- RESID 48 (G): 1.461 ----- -1.082 -0.699 ----- 0.117 RESID 49 (V): -0.521 0.144 -1.241 -1.228 -0.270 -0.004 RESID 50 (N): 1.238 -0.333 -1.053 0.253 -1.673 -0.167 RESID 51 (L): -0.348 -0.068 -0.663 -0.724 0.132 -0.047 RESID 52 (N): 2.189 0.139 -0.693 -0.842 -0.034 0.767 RESID 53 (C): -0.430 -0.017 -3.655 -4.822 13.884 0.265 RESID 54 (C): -0.608 0.390 0.201 -3.994 14.676 0.188 RESID 55 (R): -3.337 0.190 -0.693 0.534 1.544 0.001 RESID 56 (T): -2.516 0.058 -0.572 -0.747 -0.512 -0.263 RESID 57 (D): -4.400 -0.029 -0.287 -0.621 -0.180 -0.275 RESID 58 (R): -3.979 -0.650 -2.017 -0.133 -1.299 0.679 RESID 59 (C): -0.548 -0.086 -2.689 -2.455 16.567 -0.146 RESID 60 (N): 0.215 0.067 -1.024 -0.022 -0.480 0.465 DATA CS_STAT_INFO N RMS: 2.646 ppm Count: 55 Average Difference: 0.593 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 64 Average Difference: -0.061 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.387 ppm Count: 59 Average Difference: 0.976 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 2.157 ppm Count: 59 Average Difference: 1.401 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 5.263 ppm Count: 54 Average Difference: -1.294 +/- 5.149 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 55 Average Difference: -0.160 +/- 0.404 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.878 3.857 RESID 2 (E): HA 5.038 5.038 5.193 -0.155 RESID 2 (E): C 174.236 174.236 175.746 -1.510 RESID 2 (E): CA 53.432 53.432 54.238 -0.806 RESID 2 (E): CB 30.992 30.992 32.297 -1.305 RESID 2 (E): H 8.870 8.870 8.298 0.572 RESID 3 (C): N 120.495 120.495 120.570 -0.075 RESID 3 (C): HA 5.051 5.051 5.077 -0.026 RESID 3 (C): C 174.727 174.727 174.616 0.111 RESID 3 (C): CA 50.417 50.417 57.828 -7.411 RESID 3 (C): CB 39.929 39.929 30.556 9.373 RESID 3 (C): H 8.664 8.664 8.941 -0.277 RESID 4 (H): N 120.439 120.439 124.153 -3.714 RESID 4 (H): HA 5.171 5.171 4.695 0.476 RESID 4 (H): C 175.445 175.445 175.419 0.026 RESID 4 (H): CA 57.135 57.135 58.078 -0.943 RESID 4 (H): CB 27.353 27.353 30.750 -3.397 RESID 4 (H): H 9.647 9.647 9.288 0.359 RESID 5 (N): N 116.539 116.539 118.558 -2.019 RESID 5 (N): HA 4.798 4.798 4.938 -0.140 RESID 5 (N): C 173.159 173.159 175.785 -2.626 RESID 5 (N): CA 51.110 51.110 52.266 -1.156 RESID 5 (N): CB 37.952 37.952 40.564 -2.612 RESID 5 (N): H 8.284 8.284 8.070 0.214 RESID 6 (Q): N 126.434 126.434 118.198 8.236 RESID 6 (Q): HA 4.508 4.508 4.286 0.222 RESID 6 (Q): C 173.856 173.856 175.296 -1.440 RESID 6 (Q): CA 54.973 54.973 56.137 -1.164 RESID 6 (Q): CB 25.850 25.850 29.235 -3.385 RESID 6 (Q): H 9.069 9.069 7.604 1.465 RESID 7 (Q): N 121.867 121.867 123.210 -1.343 RESID 7 (Q): HA 4.735 4.735 5.005 -0.270 RESID 7 (Q): C 175.782 175.782 175.996 -0.214 RESID 7 (Q): CA 53.731 53.731 54.368 -0.637 RESID 7 (Q): CB 29.925 29.925 31.505 -1.580 RESID 7 (Q): H 8.393 8.393 8.469 -0.076 RESID 8 (S): N 116.084 116.084 118.034 -1.950 RESID 8 (S): HA 3.836 3.836 3.974 -0.138 RESID 8 (S): C 173.893 173.893 175.407 -1.514 RESID 8 (S): CA 59.315 59.315 60.817 -1.502 RESID 8 (S): CB 61.573 61.573 62.209 -0.636 RESID 8 (S): H 9.651 9.651 9.040 0.611 RESID 9 (S): N 119.720 119.720 118.007 1.713 RESID 9 (S): HA 4.623 4.623 4.394 0.229 RESID 9 (S): C 173.119 173.119 174.704 -1.585 RESID 9 (S): CA 56.718 56.718 58.986 -2.268 RESID 9 (S): CB 61.958 61.958 63.271 -1.313 RESID 9 (S): H 8.253 8.253 8.496 -0.243 RESID 10 (Q): N 121.130 121.130 121.836 -0.706 RESID 10 (Q): HA 4.297 4.297 4.215 0.082 RESID 10 (Q): C 172.098 172.098 173.897 -1.799 RESID 10 (Q): CA 54.310 54.310 54.877 -0.567 RESID 10 (Q): CB 26.550 26.550 27.351 -0.801 RESID 10 (Q): H 8.038 8.038 7.480 0.558 RESID 11 (P): HA 4.529 4.529 4.458 0.071 RESID 11 (P): C 174.059 174.059 174.856 -0.797 RESID 11 (P): CA 60.718 60.718 62.467 -1.749 RESID 11 (P): CB 30.046 30.046 31.146 -1.100 RESID 12 (P): HA 3.775 3.775 4.371 -0.596 RESID 12 (P): C 175.895 175.895 175.884 0.011 RESID 12 (P): CA 62.814 62.814 63.595 -0.781 RESID 12 (P): CB 31.256 31.256 32.062 -0.806 RESID 13 (T): N 113.795 113.795 116.924 -3.129 RESID 13 (T): HA 4.720 4.720 4.814 -0.094 RESID 13 (T): C 174.613 174.613 172.483 2.130 RESID 13 (T): CA 59.608 59.608 59.890 -0.282 RESID 13 (T): CB 72.165 72.165 71.991 0.174 RESID 13 (T): H 7.918 7.918 8.258 -0.340 RESID 14 (T): N 113.678 113.678 108.269 5.409 RESID 14 (T): HA 4.996 4.996 4.604 0.392 RESID 14 (T): C 172.085 172.085 172.806 -0.721 RESID 14 (T): CA 59.268 59.268 60.167 -0.899 RESID 14 (T): CB 71.359 71.359 71.613 -0.254 RESID 14 (T): H 8.612 8.612 8.138 0.474 RESID 15 (K): N 118.848 118.848 121.780 -2.932 RESID 15 (K): HA 4.623 4.623 4.670 -0.047 RESID 15 (K): C 173.408 173.408 174.750 -1.342 RESID 15 (K): CA 53.470 53.470 54.953 -1.484 RESID 15 (K): CB 35.389 35.389 36.419 -1.030 RESID 15 (K): H 8.719 8.719 8.737 -0.018 RESID 16 (T): N 119.522 119.522 120.111 -0.589 RESID 16 (T): HA 4.466 4.466 4.530 -0.064 RESID 16 (T): C 173.947 173.947 174.544 -0.597 RESID 16 (T): CA 62.004 62.004 63.526 -1.522 RESID 16 (T): CB 68.162 68.162 69.189 -1.027 RESID 16 (T): H 8.568 8.568 8.279 0.289 RESID 17 (C): N 126.659 126.659 126.701 -0.042 RESID 17 (C): HA 4.801 4.801 4.540 0.261 RESID 17 (C): C 174.293 174.293 174.972 -0.679 RESID 17 (C): CA 52.113 52.113 58.299 -6.186 RESID 17 (C): CB 38.548 38.548 26.249 12.299 RESID 17 (C): H 8.806 8.806 8.520 0.286 RESID 18 (S): N 120.410 120.410 121.296 -0.886 RESID 18 (S): HA 4.478 4.478 4.521 -0.043 RESID 18 (S): C 174.252 174.252 175.461 -1.209 RESID 18 (S): CA 57.546 57.546 58.680 -1.134 RESID 18 (S): CB 61.955 61.955 63.686 -1.731 RESID 18 (S): H 8.896 8.896 8.462 0.434 RESID 19 (G): N 112.665 112.665 114.243 -1.578 RESID 19 (G): C 173.293 173.293 173.583 -0.290 RESID 19 (G): CA 44.670 44.670 45.614 -0.944 RESID 19 (G): H 8.571 8.571 8.753 -0.182 RESID 20 (E): N 118.512 118.512 119.165 -0.653 RESID 20 (E): HA 4.568 4.568 4.633 -0.065 RESID 20 (E): C 175.322 175.322 175.311 0.011 RESID 20 (E): CA 55.447 55.447 54.855 0.592 RESID 20 (E): CB 30.258 30.258 31.606 -1.348 RESID 20 (E): H 7.771 7.771 7.999 -0.228 RESID 21 (T): N 110.032 110.032 109.138 0.894 RESID 21 (T): HA 4.368 4.368 4.458 -0.090 RESID 21 (T): C 173.117 173.117 173.138 -0.021 RESID 21 (T): CA 60.519 60.519 61.291 -0.772 RESID 21 (T): CB 68.968 68.968 69.654 -0.686 RESID 21 (T): H 8.675 8.675 8.288 0.387 RESID 22 (N): N 119.136 119.136 118.817 0.319 RESID 22 (N): HA 5.456 5.456 5.360 0.096 RESID 22 (N): C 173.107 173.107 173.299 -0.192 RESID 22 (N): CA 51.367 51.367 52.351 -0.984 RESID 22 (N): CB 43.937 43.937 42.665 1.272 RESID 22 (N): H 7.818 7.818 7.844 -0.026 RESID 23 (C): N 116.239 116.239 118.047 -1.808 RESID 23 (C): HA 5.612 5.612 4.966 0.646 RESID 23 (C): C 174.106 174.106 173.763 0.343 RESID 23 (C): CA 51.759 51.759 58.705 -6.946 RESID 23 (C): CB 38.731 38.731 28.917 9.814 RESID 23 (C): H 9.265 9.265 9.052 0.213 RESID 24 (Y): N 113.685 113.685 119.287 -5.602 RESID 24 (Y): HA 6.220 6.220 5.843 0.377 RESID 24 (Y): C 174.535 174.535 173.785 0.750 RESID 24 (Y): CA 55.456 55.456 54.969 0.487 RESID 24 (Y): CB 41.038 41.038 41.895 -0.857 RESID 24 (Y): H 8.741 8.741 8.781 -0.040 RESID 25 (K): N 125.693 125.693 123.092 2.601 RESID 25 (K): HA 5.087 5.087 4.636 0.451 RESID 25 (K): C 172.539 172.539 174.810 -2.271 RESID 25 (K): CA 55.316 55.316 55.619 -0.303 RESID 25 (K): CB 36.420 36.420 35.746 0.673 RESID 25 (K): H 9.104 9.104 8.876 0.228 RESID 26 (K): N 129.854 129.854 129.772 0.082 RESID 26 (K): HA 5.899 5.899 5.808 0.091 RESID 26 (K): C 173.815 173.815 175.470 -1.655 RESID 26 (K): CA 53.381 53.381 54.673 -1.292 RESID 26 (K): CB 37.099 37.099 36.478 0.621 RESID 26 (K): H 9.982 9.982 9.095 0.887 RESID 27 (W): N 123.412 123.412 124.194 -0.782 RESID 27 (W): HA 6.212 6.212 5.802 0.410 RESID 27 (W): C 172.810 172.810 173.700 -0.890 RESID 27 (W): CA 56.267 56.267 56.647 -0.380 RESID 27 (W): CB 33.374 33.374 31.907 1.467 RESID 27 (W): H 9.119 9.119 8.536 0.583 RESID 28 (W): N 120.984 120.984 120.448 0.536 RESID 28 (W): HA 5.017 5.017 5.106 -0.089 RESID 28 (W): C 171.959 171.959 173.575 -1.616 RESID 28 (W): CA 56.106 56.106 56.331 -0.225 RESID 28 (W): CB 30.758 30.758 31.131 -0.373 RESID 28 (W): H 8.679 8.679 8.861 -0.182 RESID 29 (S): N 113.876 113.876 115.287 -1.411 RESID 29 (S): HA 5.246 5.246 4.492 0.754 RESID 29 (S): C 173.021 173.021 173.954 -0.933 RESID 29 (S): CA 56.493 56.493 57.200 -0.707 RESID 29 (S): CB 64.345 64.345 64.367 -0.022 RESID 29 (S): H 8.552 8.552 8.617 -0.065 RESID 30 (D): N 125.122 125.122 122.798 2.324 RESID 30 (D): HA 4.825 4.825 4.843 -0.018 RESID 30 (D): C 175.923 175.923 175.276 0.647 RESID 30 (D): CA 52.176 52.176 53.487 -1.312 RESID 30 (D): CB 41.496 41.496 43.335 -1.839 RESID 30 (D): H 8.596 8.596 7.946 0.650 RESID 31 (H): N 117.632 117.632 117.525 0.107 RESID 31 (H): HA 4.386 4.386 4.426 -0.040 RESID 31 (H): C 174.685 174.685 175.857 -1.172 RESID 31 (H): CA 57.535 57.535 57.582 -0.047 RESID 31 (H): CB 27.086 27.086 30.196 -3.110 RESID 31 (H): H 8.772 8.772 8.151 0.621 RESID 32 (R): N 117.896 117.896 118.535 -0.639 RESID 32 (R): HA 4.202 4.202 4.532 -0.330 RESID 32 (R): C 175.318 175.318 176.189 -0.871 RESID 32 (R): CA 55.834 55.834 56.537 -0.703 RESID 32 (R): CB 29.508 29.508 32.356 -2.848 RESID 32 (R): H 8.678 8.678 8.331 0.347 RESID 33 (G): N 108.623 108.623 106.794 1.829 RESID 33 (G): C 171.412 171.412 172.631 -1.219 RESID 33 (G): CA 43.657 43.657 44.520 -0.863 RESID 33 (G): H 7.904 7.904 7.544 0.360 RESID 34 (T): N 117.635 117.635 116.707 0.928 RESID 34 (T): HA 4.623 4.623 4.431 0.192 RESID 34 (T): C 172.818 172.818 173.853 -1.035 RESID 34 (T): CA 61.783 61.783 63.516 -1.733 RESID 34 (T): CB 69.196 69.196 68.874 0.323 RESID 34 (T): H 8.322 8.322 8.241 0.081 RESID 35 (I): N 131.385 131.385 127.968 3.417 RESID 35 (I): HA 3.877 3.877 3.849 0.028 RESID 35 (I): C 173.094 173.094 174.212 -1.118 RESID 35 (I): CA 59.088 59.088 60.289 -1.201 RESID 35 (I): CB 37.467 37.467 38.253 -0.786 RESID 35 (I): H 8.643 8.643 8.042 0.601 RESID 36 (I): N 121.317 121.317 126.331 -5.014 RESID 36 (I): HA 5.131 5.131 4.790 0.341 RESID 36 (I): C 174.646 174.646 175.189 -0.543 RESID 36 (I): CA 58.817 58.817 60.104 -1.287 RESID 36 (I): CB 40.952 40.952 40.773 0.179 RESID 36 (I): H 7.462 7.462 8.052 -0.590 RESID 37 (E): N 128.954 128.954 127.286 1.668 RESID 37 (E): HA 4.897 4.897 4.910 -0.013 RESID 37 (E): C 173.236 173.236 175.068 -1.832 RESID 37 (E): CA 53.724 53.724 55.617 -1.893 RESID 37 (E): CB 33.639 33.639 33.452 0.187 RESID 37 (E): H 9.888 9.888 9.386 0.502 RESID 38 (R): N 123.859 123.859 123.794 0.065 RESID 38 (R): HA 4.835 4.835 4.756 0.079 RESID 38 (R): C 174.209 174.209 175.532 -1.323 RESID 38 (R): CA 52.930 52.930 54.185 -1.256 RESID 38 (R): CB 33.980 33.980 33.931 0.049 RESID 38 (R): H 8.661 8.661 8.139 0.522 RESID 39 (G): N 104.392 104.392 107.062 -2.670 RESID 39 (G): C 171.159 171.159 171.741 -0.582 RESID 39 (G): CA 45.442 45.442 44.938 0.504 RESID 39 (G): H 6.267 6.267 7.052 -0.785 RESID 40 (C): N 118.836 118.836 121.136 -2.300 RESID 40 (C): HA 5.185 5.185 4.685 0.500 RESID 40 (C): C 174.093 174.093 175.871 -1.778 RESID 40 (C): CA 55.413 55.413 59.356 -3.943 RESID 40 (C): CB 43.610 43.610 27.134 16.476 RESID 40 (C): H 8.693 8.693 8.779 -0.086 RESID 41 (G): N 111.168 111.168 112.591 -1.423 RESID 41 (G): C 169.975 169.975 172.176 -2.201 RESID 41 (G): CA 43.139 43.139 45.066 -1.927 RESID 41 (G): H 9.237 9.237 8.937 0.300 RESID 42 (C): N 113.121 113.121 122.726 -9.605 RESID 42 (C): HA 5.069 5.069 5.021 0.048 RESID 42 (C): C 170.387 170.387 172.958 -2.571 RESID 42 (C): CA 52.343 52.343 56.159 -3.816 RESID 42 (C): CB 36.986 36.986 26.680 10.306 RESID 42 (C): H 8.058 8.058 8.522 -0.464 RESID 43 (P): HA 4.255 4.255 4.434 -0.179 RESID 43 (P): C 173.571 173.571 175.339 -1.768 RESID 43 (P): CA 61.477 61.477 62.503 -1.026 RESID 43 (P): CB 31.517 31.517 32.391 -0.873 RESID 44 (K): N 116.977 116.977 119.247 -2.270 RESID 44 (K): HA 4.159 4.159 4.485 -0.326 RESID 44 (K): C 176.592 176.592 176.585 0.007 RESID 44 (K): CA 55.063 55.063 55.629 -0.566 RESID 44 (K): CB 31.648 31.648 33.513 -1.865 RESID 44 (K): H 7.767 7.767 8.212 -0.445 RESID 45 (V): N 116.938 116.938 119.855 -2.917 RESID 45 (V): HA 4.406 4.406 4.267 0.139 RESID 45 (V): C 174.435 174.435 175.375 -0.940 RESID 45 (V): CA 58.381 58.381 60.434 -2.053 RESID 45 (V): CB 34.085 34.085 34.224 -0.139 RESID 45 (V): H 8.127 8.127 8.050 0.077 RESID 46 (K): N 122.896 122.896 122.128 0.768 RESID 46 (K): HA 4.396 4.396 4.519 -0.123 RESID 46 (K): C 172.594 172.594 174.802 -2.208 RESID 46 (K): CA 53.383 53.383 54.132 -0.749 RESID 46 (K): CB 31.283 31.283 31.547 -0.264 RESID 46 (K): H 7.863 7.863 8.097 -0.234 RESID 47 (P): HA 4.239 4.239 4.145 0.094 RESID 47 (P): C 176.608 176.608 177.645 -1.037 RESID 47 (P): CA 63.159 63.159 64.233 -1.074 RESID 47 (P): CB 30.650 30.650 31.649 -0.999 RESID 48 (G): N 112.179 112.179 110.997 1.182 RESID 48 (G): C 172.916 172.916 173.954 -1.038 RESID 48 (G): CA 44.122 44.122 44.749 -0.627 RESID 48 (G): H 8.585 8.585 8.467 0.118 RESID 49 (V): N 121.312 121.312 121.886 -0.574 RESID 49 (V): HA 4.036 4.036 3.833 0.203 RESID 49 (V): C 173.875 173.875 174.825 -0.950 RESID 49 (V): CA 61.147 61.147 62.140 -0.993 RESID 49 (V): CB 31.780 31.780 32.089 -0.309 RESID 49 (V): H 7.545 7.545 7.551 -0.006 RESID 50 (N): N 124.651 124.651 123.751 0.900 RESID 50 (N): HA 4.275 4.275 4.586 -0.311 RESID 50 (N): C 171.865 171.865 172.883 -1.018 RESID 50 (N): CA 52.193 52.193 52.005 0.188 RESID 50 (N): CB 37.780 37.780 39.395 -1.615 RESID 50 (N): H 8.216 8.216 8.231 -0.015 RESID 51 (L): N 122.116 122.116 122.710 -0.594 RESID 51 (L): HA 5.213 5.213 5.324 -0.111 RESID 51 (L): C 174.585 174.585 175.192 -0.607 RESID 51 (L): CA 53.287 53.287 53.641 -0.354 RESID 51 (L): CB 46.262 46.262 45.934 0.328 RESID 51 (L): H 8.096 8.096 8.195 -0.099 RESID 52 (N): N 124.854 124.854 122.736 2.118 RESID 52 (N): HA 5.166 5.166 4.995 0.171 RESID 52 (N): C 173.251 173.251 173.343 -0.092 RESID 52 (N): CA 51.886 51.886 52.422 -0.536 RESID 52 (N): CB 41.606 41.606 41.064 0.542 RESID 52 (N): H 9.387 9.387 8.754 0.633 RESID 53 (C): N 122.521 122.521 122.713 -0.192 RESID 53 (C): HA 5.847 5.847 5.826 0.021 RESID 53 (C): C 171.442 171.442 174.814 -3.372 RESID 53 (C): CA 52.930 52.930 57.912 -4.982 RESID 53 (C): CB 42.537 42.537 28.445 14.092 RESID 53 (C): H 8.933 8.933 8.776 0.157 RESID 54 (C): N 120.045 120.045 120.761 -0.716 RESID 54 (C): HA 5.202 5.202 4.816 0.386 RESID 54 (C): C 173.402 173.402 173.151 0.251 RESID 54 (C): CA 53.439 53.439 57.506 -4.067 RESID 54 (C): CB 45.084 45.084 30.825 14.259 RESID 54 (C): H 9.383 9.383 9.077 0.306 RESID 55 (R): N 118.394 118.394 121.792 -3.398 RESID 55 (R): HA 5.002 5.002 4.782 0.220 RESID 55 (R): C 174.778 174.778 175.486 -0.708 RESID 55 (R): CA 56.073 56.073 55.579 0.494 RESID 55 (R): CB 31.457 31.457 29.632 1.825 RESID 55 (R): H 8.786 8.786 8.825 -0.039 RESID 56 (T): N 110.430 110.430 112.488 -2.058 RESID 56 (T): HA 4.690 4.690 4.654 0.036 RESID 56 (T): C 172.583 172.583 173.133 -0.550 RESID 56 (T): CA 59.078 59.078 59.511 -0.433 RESID 56 (T): CB 70.956 70.956 71.655 -0.699 RESID 56 (T): H 7.421 7.421 7.681 -0.260 RESID 57 (D): N 119.012 119.012 123.418 -4.406 RESID 57 (D): HA 4.669 4.669 4.541 0.128 RESID 57 (D): C 176.660 176.660 177.011 -0.351 RESID 57 (D): CA 54.956 54.956 56.281 -1.325 RESID 57 (D): CB 40.615 40.615 41.098 -0.483 RESID 57 (D): H 8.227 8.227 8.502 -0.275 RESID 58 (R): N 112.926 112.926 116.839 -3.913 RESID 58 (R): HA 3.243 3.243 3.892 -0.649 RESID 58 (R): C 174.617 174.617 176.841 -2.224 RESID 58 (R): CA 57.402 57.402 57.437 -0.035 RESID 58 (R): CB 25.671 25.671 27.000 -1.329 RESID 58 (R): H 9.491 9.491 8.843 0.648 RESID 59 (C): N 113.341 113.341 113.726 -0.385 RESID 59 (C): HA 4.456 4.456 4.547 -0.091 RESID 59 (C): C 173.236 173.236 175.904 -2.668 RESID 59 (C): CA 56.422 56.422 58.822 -2.400 RESID 59 (C): CB 44.321 44.321 27.796 16.525 RESID 59 (C): H 7.797 7.797 7.959 -0.162 RESID 60 (N): N 121.757 121.757 121.123 0.634 RESID 60 (N): HA 4.724 4.724 4.696 0.028 RESID 60 (N): C 172.744 172.744 174.016 -1.272 RESID 60 (N): CA 52.040 52.040 51.497 0.543 RESID 60 (N): CB 36.021 36.021 36.777 -0.756 RESID 60 (N): H 9.079 9.079 8.611 0.468 N HA C CA CB H RESID 3 (C): -0.075 -0.026 0.111 -7.411 9.373 -0.277 RESID 4 (H): -3.714 0.476 0.026 -0.943 -3.397 0.359 RESID 5 (N): -2.019 -0.140 -2.626 -1.156 -2.612 0.214 RESID 6 (Q): 8.236 0.222 -1.440 -1.164 -3.385 1.465 RESID 7 (Q): -1.343 -0.270 -0.214 -0.637 -1.580 -0.076 RESID 8 (S): -1.950 -0.138 -1.514 -1.502 -0.636 0.611 RESID 9 (S): 1.713 0.229 -1.585 -2.268 -1.313 -0.243 RESID 10 (Q): -0.706 0.082 -1.799 -0.567 -0.801 0.558 RESID 11 (P): ----- 0.071 -0.797 -1.749 -1.100 ----- RESID 12 (P): ----- -0.596 0.011 -0.781 -0.806 ----- RESID 13 (T): -3.129 -0.094 2.130 -0.282 0.174 -0.340 RESID 14 (T): 5.409 0.392 -0.721 -0.899 -0.254 0.474 RESID 15 (K): -2.932 -0.047 -1.342 -1.484 -1.030 -0.018 RESID 16 (T): -0.589 -0.064 -0.597 -1.522 -1.027 0.289 RESID 17 (C): -0.042 0.261 -0.679 -6.186 12.299 0.286 RESID 18 (S): -0.886 -0.043 -1.209 -1.134 -1.731 0.434 RESID 19 (G): -1.578 ----- -0.290 -0.944 ----- -0.182 RESID 20 (E): -0.653 -0.065 0.011 0.592 -1.348 -0.228 RESID 21 (T): 0.894 -0.090 -0.021 -0.772 -0.686 0.387 RESID 22 (N): 0.319 0.096 -0.192 -0.984 1.272 -0.026 RESID 23 (C): -1.808 0.646 0.343 -6.946 9.814 0.213 RESID 24 (Y): -5.602 0.377 0.750 0.487 -0.857 -0.040 RESID 25 (K): 2.601 0.451 -2.271 -0.303 0.673 0.228 RESID 26 (K): 0.082 0.091 -1.655 -1.292 0.621 0.887 RESID 27 (W): -0.782 0.410 -0.890 -0.380 1.467 0.583 RESID 28 (W): 0.536 -0.089 -1.616 -0.225 -0.373 -0.182 RESID 29 (S): -1.411 0.754 -0.933 -0.707 -0.022 -0.065 RESID 30 (D): 2.324 -0.018 0.647 -1.312 -1.839 0.650 RESID 31 (H): 0.107 -0.040 -1.172 -0.047 -3.110 0.621 RESID 32 (R): -0.639 -0.330 -0.871 -0.703 -2.848 0.347 RESID 33 (G): 1.829 ----- -1.219 -0.863 ----- 0.360 RESID 34 (T): 0.928 0.192 -1.035 -1.733 0.323 0.081 RESID 35 (I): 3.417 0.028 -1.118 -1.201 -0.786 0.601 RESID 36 (I): -5.014 0.341 -0.543 -1.287 0.179 -0.590 RESID 37 (E): 1.668 -0.013 -1.832 -1.893 0.187 0.502 RESID 38 (R): 0.065 0.079 -1.323 -1.256 0.049 0.522 RESID 39 (G): -2.670 ----- -0.582 0.504 ----- -0.785 RESID 40 (C): -2.300 0.500 -1.778 -3.943 16.476 -0.086 RESID 41 (G): -1.423 ----- -2.201 -1.927 ----- 0.300 RESID 42 (C): -9.605 0.048 -2.571 -3.816 10.306 -0.464 RESID 43 (P): ----- -0.179 -1.768 -1.026 -0.873 ----- RESID 44 (K): -2.270 -0.326 0.007 -0.566 -1.865 -0.445 RESID 45 (V): -2.917 0.139 -0.940 -2.053 -0.139 0.077 RESID 46 (K): 0.768 -0.123 -2.208 -0.749 -0.264 -0.234 RESID 47 (P): ----- 0.094 -1.037 -1.074 -0.999 ----- RESID 48 (G): 1.182 ----- -1.038 -0.627 ----- 0.118 RESID 49 (V): -0.574 0.203 -0.950 -0.993 -0.309 -0.006 RESID 50 (N): 0.900 -0.311 -1.018 0.188 -1.615 -0.015 RESID 51 (L): -0.594 -0.111 -0.607 -0.354 0.328 -0.099 RESID 52 (N): 2.118 0.171 -0.092 -0.536 0.542 0.633 RESID 53 (C): -0.192 0.021 -3.372 -4.982 14.092 0.157 RESID 54 (C): -0.716 0.386 0.251 -4.067 14.259 0.306 RESID 55 (R): -3.398 0.220 -0.708 0.494 1.825 -0.039 RESID 56 (T): -2.058 0.036 -0.550 -0.433 -0.699 -0.260 RESID 57 (D): -4.406 0.128 -0.351 -1.325 -0.483 -0.275 RESID 58 (R): -3.913 -0.649 -2.224 -0.035 -1.329 0.648 RESID 59 (C): -0.385 -0.091 -2.668 -2.400 16.525 -0.162 RESID 60 (N): 0.634 0.028 -1.272 0.543 -0.756 0.468 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 55 Average Difference: 0.595 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 64 Average Difference: -0.063 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 59 Average Difference: 0.960 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 2.166 ppm Count: 59 Average Difference: 1.380 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 5.229 ppm Count: 54 Average Difference: -1.270 +/- 5.120 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 55 Average Difference: -0.160 +/- 0.410 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.316 4.419 RESID 2 (E): HA 5.038 5.038 5.149 -0.111 RESID 2 (E): C 174.236 174.236 175.490 -1.254 RESID 2 (E): CA 53.432 53.432 53.567 -0.135 RESID 2 (E): CB 30.992 30.992 32.380 -1.388 RESID 2 (E): H 8.870 8.870 8.185 0.685 RESID 3 (C): N 120.495 120.495 120.845 -0.350 RESID 3 (C): HA 5.051 5.051 5.066 -0.015 RESID 3 (C): C 174.727 174.727 174.895 -0.168 RESID 3 (C): CA 50.417 50.417 57.896 -7.479 RESID 3 (C): CB 39.929 39.929 30.681 9.248 RESID 3 (C): H 8.664 8.664 8.899 -0.235 RESID 4 (H): N 120.439 120.439 123.904 -3.465 RESID 4 (H): HA 5.171 5.171 4.701 0.470 RESID 4 (H): C 175.445 175.445 175.458 -0.013 RESID 4 (H): CA 57.135 57.135 58.124 -0.989 RESID 4 (H): CB 27.353 27.353 30.800 -3.447 RESID 4 (H): H 9.647 9.647 9.341 0.306 RESID 5 (N): N 116.539 116.539 117.170 -0.631 RESID 5 (N): HA 4.798 4.798 4.927 -0.129 RESID 5 (N): C 173.159 173.159 175.268 -2.109 RESID 5 (N): CA 51.110 51.110 52.207 -1.097 RESID 5 (N): CB 37.952 37.952 40.430 -2.478 RESID 5 (N): H 8.284 8.284 8.065 0.219 RESID 6 (Q): N 126.434 126.434 120.163 6.271 RESID 6 (Q): HA 4.508 4.508 4.237 0.271 RESID 6 (Q): C 173.856 173.856 174.806 -0.950 RESID 6 (Q): CA 54.973 54.973 56.500 -1.527 RESID 6 (Q): CB 25.850 25.850 29.531 -3.681 RESID 6 (Q): H 9.069 9.069 7.841 1.228 RESID 7 (Q): N 121.867 121.867 122.657 -0.790 RESID 7 (Q): HA 4.735 4.735 5.320 -0.585 RESID 7 (Q): C 175.782 175.782 176.178 -0.396 RESID 7 (Q): CA 53.731 53.731 53.725 0.006 RESID 7 (Q): CB 29.925 29.925 31.025 -1.100 RESID 7 (Q): H 8.393 8.393 8.494 -0.101 RESID 8 (S): N 116.084 116.084 120.996 -4.912 RESID 8 (S): HA 3.836 3.836 3.954 -0.118 RESID 8 (S): C 173.893 173.893 175.576 -1.683 RESID 8 (S): CA 59.315 59.315 60.280 -0.965 RESID 8 (S): CB 61.573 61.573 61.849 -0.276 RESID 8 (S): H 9.651 9.651 9.133 0.518 RESID 9 (S): N 119.720 119.720 118.558 1.162 RESID 9 (S): HA 4.623 4.623 4.449 0.174 RESID 9 (S): C 173.119 173.119 174.585 -1.466 RESID 9 (S): CA 56.718 56.718 58.562 -1.844 RESID 9 (S): CB 61.958 61.958 62.936 -0.978 RESID 9 (S): H 8.253 8.253 8.448 -0.195 RESID 10 (Q): N 121.130 121.130 122.707 -1.577 RESID 10 (Q): HA 4.297 4.297 4.309 -0.012 RESID 10 (Q): C 172.098 172.098 173.789 -1.691 RESID 10 (Q): CA 54.310 54.310 55.079 -0.769 RESID 10 (Q): CB 26.550 26.550 27.965 -1.415 RESID 10 (Q): H 8.038 8.038 7.766 0.272 RESID 11 (P): HA 4.529 4.529 4.452 0.077 RESID 11 (P): C 174.059 174.059 174.945 -0.886 RESID 11 (P): CA 60.718 60.718 62.301 -1.583 RESID 11 (P): CB 30.046 30.046 31.299 -1.253 RESID 12 (P): HA 3.775 3.775 4.459 -0.684 RESID 12 (P): C 175.895 175.895 175.903 -0.008 RESID 12 (P): CA 62.814 62.814 63.673 -0.859 RESID 12 (P): CB 31.256 31.256 32.252 -0.996 RESID 13 (T): N 113.795 113.795 114.974 -1.179 RESID 13 (T): HA 4.720 4.720 4.759 -0.039 RESID 13 (T): C 174.613 174.613 172.686 1.927 RESID 13 (T): CA 59.608 59.608 59.598 0.010 RESID 13 (T): CB 72.165 72.165 72.232 -0.067 RESID 13 (T): H 7.918 7.918 7.906 0.012 RESID 14 (T): N 113.678 113.678 108.872 4.806 RESID 14 (T): HA 4.996 4.996 4.790 0.206 RESID 14 (T): C 172.085 172.085 172.832 -0.747 RESID 14 (T): CA 59.268 59.268 60.064 -0.796 RESID 14 (T): CB 71.359 71.359 71.614 -0.255 RESID 14 (T): H 8.612 8.612 8.143 0.469 RESID 15 (K): N 118.848 118.848 120.545 -1.697 RESID 15 (K): HA 4.623 4.623 4.765 -0.142 RESID 15 (K): C 173.408 173.408 174.469 -1.061 RESID 15 (K): CA 53.470 53.470 54.830 -1.360 RESID 15 (K): CB 35.389 35.389 35.675 -0.286 RESID 15 (K): H 8.719 8.719 8.832 -0.113 RESID 16 (T): N 119.522 119.522 118.637 0.885 RESID 16 (T): HA 4.466 4.466 4.776 -0.310 RESID 16 (T): C 173.947 173.947 174.939 -0.992 RESID 16 (T): CA 62.004 62.004 63.204 -1.200 RESID 16 (T): CB 68.162 68.162 69.233 -1.071 RESID 16 (T): H 8.568 8.568 8.288 0.280 RESID 17 (C): N 126.659 126.659 126.193 0.466 RESID 17 (C): HA 4.801 4.801 4.552 0.249 RESID 17 (C): C 174.293 174.293 175.020 -0.727 RESID 17 (C): CA 52.113 52.113 58.271 -6.158 RESID 17 (C): CB 38.548 38.548 26.180 12.368 RESID 17 (C): H 8.806 8.806 8.431 0.375 RESID 18 (S): N 120.410 120.410 120.806 -0.396 RESID 18 (S): HA 4.478 4.478 4.514 -0.036 RESID 18 (S): C 174.252 174.252 175.415 -1.163 RESID 18 (S): CA 57.546 57.546 58.497 -0.951 RESID 18 (S): CB 61.955 61.955 63.683 -1.728 RESID 18 (S): H 8.896 8.896 8.606 0.290 RESID 19 (G): N 112.665 112.665 114.287 -1.622 RESID 19 (G): C 173.293 173.293 173.629 -0.336 RESID 19 (G): CA 44.670 44.670 45.585 -0.915 RESID 19 (G): H 8.571 8.571 8.762 -0.191 RESID 20 (E): N 118.512 118.512 119.333 -0.821 RESID 20 (E): HA 4.568 4.568 4.684 -0.116 RESID 20 (E): C 175.322 175.322 175.369 -0.047 RESID 20 (E): CA 55.447 55.447 54.735 0.712 RESID 20 (E): CB 30.258 30.258 31.893 -1.635 RESID 20 (E): H 7.771 7.771 7.964 -0.193 RESID 21 (T): N 110.032 110.032 109.742 0.290 RESID 21 (T): HA 4.368 4.368 4.437 -0.069 RESID 21 (T): C 173.117 173.117 172.964 0.153 RESID 21 (T): CA 60.519 60.519 61.564 -1.045 RESID 21 (T): CB 68.968 68.968 69.812 -0.844 RESID 21 (T): H 8.675 8.675 8.341 0.334 RESID 22 (N): N 119.136 119.136 118.896 0.240 RESID 22 (N): HA 5.456 5.456 5.309 0.147 RESID 22 (N): C 173.107 173.107 173.247 -0.140 RESID 22 (N): CA 51.367 51.367 52.453 -1.086 RESID 22 (N): CB 43.937 43.937 42.876 1.061 RESID 22 (N): H 7.818 7.818 7.872 -0.054 RESID 23 (C): N 116.239 116.239 118.017 -1.778 RESID 23 (C): HA 5.612 5.612 4.963 0.648 RESID 23 (C): C 174.106 174.106 173.728 0.378 RESID 23 (C): CA 51.759 51.759 58.729 -6.970 RESID 23 (C): CB 38.731 38.731 28.959 9.772 RESID 23 (C): H 9.265 9.265 9.066 0.199 RESID 24 (Y): N 113.685 113.685 119.256 -5.571 RESID 24 (Y): HA 6.220 6.220 5.880 0.340 RESID 24 (Y): C 174.535 174.535 173.762 0.773 RESID 24 (Y): CA 55.456 55.456 54.971 0.485 RESID 24 (Y): CB 41.038 41.038 41.955 -0.917 RESID 24 (Y): H 8.741 8.741 8.778 -0.037 RESID 25 (K): N 125.693 125.693 123.008 2.685 RESID 25 (K): HA 5.087 5.087 4.644 0.443 RESID 25 (K): C 172.539 172.539 174.779 -2.240 RESID 25 (K): CA 55.316 55.316 55.651 -0.335 RESID 25 (K): CB 36.420 36.420 35.766 0.654 RESID 25 (K): H 9.104 9.104 8.916 0.188 RESID 26 (K): N 129.854 129.854 129.766 0.088 RESID 26 (K): HA 5.899 5.899 5.796 0.103 RESID 26 (K): C 173.815 173.815 175.454 -1.639 RESID 26 (K): CA 53.381 53.381 54.712 -1.331 RESID 26 (K): CB 37.099 37.099 36.487 0.612 RESID 26 (K): H 9.982 9.982 9.127 0.855 RESID 27 (W): N 123.412 123.412 124.048 -0.636 RESID 27 (W): HA 6.212 6.212 5.763 0.449 RESID 27 (W): C 172.810 172.810 173.683 -0.873 RESID 27 (W): CA 56.267 56.267 56.544 -0.277 RESID 27 (W): CB 33.374 33.374 32.010 1.364 RESID 27 (W): H 9.119 9.119 8.522 0.597 RESID 28 (W): N 120.984 120.984 119.958 1.026 RESID 28 (W): HA 5.017 5.017 5.091 -0.074 RESID 28 (W): C 171.959 171.959 173.600 -1.641 RESID 28 (W): CA 56.106 56.106 56.413 -0.307 RESID 28 (W): CB 30.758 30.758 31.188 -0.430 RESID 28 (W): H 8.679 8.679 8.832 -0.153 RESID 29 (S): N 113.876 113.876 115.910 -2.034 RESID 29 (S): HA 5.246 5.246 4.476 0.770 RESID 29 (S): C 173.021 173.021 173.705 -0.684 RESID 29 (S): CA 56.493 56.493 57.389 -0.896 RESID 29 (S): CB 64.345 64.345 63.977 0.368 RESID 29 (S): H 8.552 8.552 8.633 -0.081 RESID 30 (D): N 125.122 125.122 123.386 1.736 RESID 30 (D): HA 4.825 4.825 4.799 0.026 RESID 30 (D): C 175.923 175.923 175.445 0.478 RESID 30 (D): CA 52.176 52.176 53.374 -1.198 RESID 30 (D): CB 41.496 41.496 43.330 -1.834 RESID 30 (D): H 8.596 8.596 7.977 0.619 RESID 31 (H): N 117.632 117.632 117.897 -0.265 RESID 31 (H): HA 4.386 4.386 4.522 -0.136 RESID 31 (H): C 174.685 174.685 176.026 -1.341 RESID 31 (H): CA 57.535 57.535 58.212 -0.677 RESID 31 (H): CB 27.086 27.086 30.239 -3.153 RESID 31 (H): H 8.772 8.772 8.301 0.471 RESID 32 (R): N 117.896 117.896 118.225 -0.329 RESID 32 (R): HA 4.202 4.202 4.484 -0.282 RESID 32 (R): C 175.318 175.318 176.078 -0.760 RESID 32 (R): CA 55.834 55.834 57.022 -1.188 RESID 32 (R): CB 29.508 29.508 32.013 -2.505 RESID 32 (R): H 8.678 8.678 8.300 0.378 RESID 33 (G): N 108.623 108.623 105.255 3.368 RESID 33 (G): C 171.412 171.412 172.652 -1.240 RESID 33 (G): CA 43.657 43.657 44.622 -0.965 RESID 33 (G): H 7.904 7.904 7.456 0.448 RESID 34 (T): N 117.635 117.635 116.735 0.900 RESID 34 (T): HA 4.623 4.623 4.468 0.155 RESID 34 (T): C 172.818 172.818 173.905 -1.087 RESID 34 (T): CA 61.783 61.783 63.300 -1.518 RESID 34 (T): CB 69.196 69.196 69.065 0.131 RESID 34 (T): H 8.322 8.322 8.281 0.041 RESID 35 (I): N 131.385 131.385 127.982 3.403 RESID 35 (I): HA 3.877 3.877 3.864 0.013 RESID 35 (I): C 173.094 173.094 174.168 -1.074 RESID 35 (I): CA 59.088 59.088 60.194 -1.106 RESID 35 (I): CB 37.467 37.467 38.629 -1.162 RESID 35 (I): H 8.643 8.643 8.095 0.548 RESID 36 (I): N 121.317 121.317 125.991 -4.674 RESID 36 (I): HA 5.131 5.131 4.751 0.380 RESID 36 (I): C 174.646 174.646 175.152 -0.506 RESID 36 (I): CA 58.817 58.817 59.989 -1.172 RESID 36 (I): CB 40.952 40.952 40.750 0.202 RESID 36 (I): H 7.462 7.462 8.090 -0.628 RESID 37 (E): N 128.954 128.954 127.409 1.545 RESID 37 (E): HA 4.897 4.897 4.958 -0.061 RESID 37 (E): C 173.236 173.236 175.088 -1.852 RESID 37 (E): CA 53.724 53.724 55.261 -1.537 RESID 37 (E): CB 33.639 33.639 33.311 0.328 RESID 37 (E): H 9.888 9.888 9.299 0.589 RESID 38 (R): N 123.859 123.859 123.620 0.239 RESID 38 (R): HA 4.835 4.835 4.697 0.138 RESID 38 (R): C 174.209 174.209 175.539 -1.330 RESID 38 (R): CA 52.930 52.930 54.070 -1.140 RESID 38 (R): CB 33.980 33.980 33.802 0.178 RESID 38 (R): H 8.661 8.661 8.154 0.507 RESID 39 (G): N 104.392 104.392 107.428 -3.036 RESID 39 (G): C 171.159 171.159 171.770 -0.611 RESID 39 (G): CA 45.442 45.442 44.957 0.485 RESID 39 (G): H 6.267 6.267 7.003 -0.736 RESID 40 (C): N 118.836 118.836 121.408 -2.572 RESID 40 (C): HA 5.185 5.185 4.713 0.472 RESID 40 (C): C 174.093 174.093 175.761 -1.668 RESID 40 (C): CA 55.413 55.413 59.191 -3.778 RESID 40 (C): CB 43.610 43.610 27.244 16.366 RESID 40 (C): H 8.693 8.693 8.741 -0.048 RESID 41 (G): N 111.168 111.168 113.263 -2.095 RESID 41 (G): C 169.975 169.975 172.252 -2.277 RESID 41 (G): CA 43.139 43.139 45.034 -1.895 RESID 41 (G): H 9.237 9.237 8.968 0.269 RESID 42 (C): N 113.121 113.121 121.028 -7.907 RESID 42 (C): HA 5.069 5.069 5.030 0.039 RESID 42 (C): C 170.387 170.387 173.327 -2.940 RESID 42 (C): CA 52.343 52.343 56.053 -3.710 RESID 42 (C): CB 36.986 36.986 25.797 11.189 RESID 42 (C): H 8.058 8.058 8.621 -0.563 RESID 43 (P): HA 4.255 4.255 4.537 -0.282 RESID 43 (P): C 173.571 173.571 175.142 -1.571 RESID 43 (P): CA 61.477 61.477 62.478 -1.001 RESID 43 (P): CB 31.517 31.517 32.561 -1.044 RESID 44 (K): N 116.977 116.977 119.116 -2.139 RESID 44 (K): HA 4.159 4.159 4.399 -0.240 RESID 44 (K): C 176.592 176.592 175.914 0.678 RESID 44 (K): CA 55.063 55.063 55.313 -0.250 RESID 44 (K): CB 31.648 31.648 33.433 -1.785 RESID 44 (K): H 7.767 7.767 8.144 -0.377 RESID 45 (V): N 116.938 116.938 120.771 -3.833 RESID 45 (V): HA 4.406 4.406 4.337 0.069 RESID 45 (V): C 174.435 174.435 174.773 -0.338 RESID 45 (V): CA 58.381 58.381 60.081 -1.700 RESID 45 (V): CB 34.085 34.085 34.416 -0.331 RESID 45 (V): H 8.127 8.127 8.147 -0.020 RESID 46 (K): N 122.896 122.896 121.900 0.996 RESID 46 (K): HA 4.396 4.396 4.510 -0.114 RESID 46 (K): C 172.594 172.594 174.766 -2.172 RESID 46 (K): CA 53.383 53.383 54.125 -0.742 RESID 46 (K): CB 31.283 31.283 31.564 -0.280 RESID 46 (K): H 7.863 7.863 8.095 -0.232 RESID 47 (P): HA 4.239 4.239 4.138 0.101 RESID 47 (P): C 176.608 176.608 177.677 -1.069 RESID 47 (P): CA 63.159 63.159 64.267 -1.108 RESID 47 (P): CB 30.650 30.650 31.628 -0.978 RESID 48 (G): N 112.179 112.179 111.694 0.485 RESID 48 (G): C 172.916 172.916 173.841 -0.925 RESID 48 (G): CA 44.122 44.122 44.753 -0.631 RESID 48 (G): H 8.585 8.585 8.491 0.094 RESID 49 (V): N 121.312 121.312 122.289 -0.977 RESID 49 (V): HA 4.036 4.036 3.897 0.139 RESID 49 (V): C 173.875 173.875 175.092 -1.217 RESID 49 (V): CA 61.147 61.147 61.891 -0.744 RESID 49 (V): CB 31.780 31.780 31.819 -0.039 RESID 49 (V): H 7.545 7.545 7.612 -0.067 RESID 50 (N): N 124.651 124.651 123.488 1.163 RESID 50 (N): HA 4.275 4.275 4.574 -0.299 RESID 50 (N): C 171.865 171.865 172.955 -1.090 RESID 50 (N): CA 52.193 52.193 51.931 0.262 RESID 50 (N): CB 37.780 37.780 39.309 -1.530 RESID 50 (N): H 8.216 8.216 8.362 -0.146 RESID 51 (L): N 122.116 122.116 122.559 -0.443 RESID 51 (L): HA 5.213 5.213 5.314 -0.101 RESID 51 (L): C 174.585 174.585 175.150 -0.565 RESID 51 (L): CA 53.287 53.287 53.799 -0.512 RESID 51 (L): CB 46.262 46.262 45.858 0.404 RESID 51 (L): H 8.096 8.096 8.187 -0.091 RESID 52 (N): N 124.854 124.854 122.642 2.212 RESID 52 (N): HA 5.166 5.166 5.001 0.165 RESID 52 (N): C 173.251 173.251 173.420 -0.169 RESID 52 (N): CA 51.886 51.886 52.407 -0.521 RESID 52 (N): CB 41.606 41.606 41.343 0.263 RESID 52 (N): H 9.387 9.387 8.684 0.703 RESID 53 (C): N 122.521 122.521 122.534 -0.013 RESID 53 (C): HA 5.847 5.847 5.795 0.052 RESID 53 (C): C 171.442 171.442 174.999 -3.557 RESID 53 (C): CA 52.930 52.930 57.505 -4.575 RESID 53 (C): CB 42.537 42.537 28.419 14.118 RESID 53 (C): H 8.933 8.933 8.762 0.171 RESID 54 (C): N 120.045 120.045 120.684 -0.639 RESID 54 (C): HA 5.202 5.202 4.814 0.388 RESID 54 (C): C 173.402 173.402 173.060 0.342 RESID 54 (C): CA 53.439 53.439 57.498 -4.059 RESID 54 (C): CB 45.084 45.084 30.524 14.560 RESID 54 (C): H 9.383 9.383 9.117 0.266 RESID 55 (R): N 118.394 118.394 121.656 -3.262 RESID 55 (R): HA 5.002 5.002 4.823 0.179 RESID 55 (R): C 174.778 174.778 175.337 -0.559 RESID 55 (R): CA 56.073 56.073 55.612 0.461 RESID 55 (R): CB 31.457 31.457 30.021 1.436 RESID 55 (R): H 8.786 8.786 8.810 -0.024 RESID 56 (T): N 110.430 110.430 112.516 -2.086 RESID 56 (T): HA 4.690 4.690 4.595 0.095 RESID 56 (T): C 172.583 172.583 173.173 -0.590 RESID 56 (T): CA 59.078 59.078 59.863 -0.785 RESID 56 (T): CB 70.956 70.956 71.417 -0.461 RESID 56 (T): H 7.421 7.421 7.676 -0.255 RESID 57 (D): N 119.012 119.012 123.571 -4.559 RESID 57 (D): HA 4.669 4.669 4.539 0.130 RESID 57 (D): C 176.660 176.660 177.039 -0.379 RESID 57 (D): CA 54.956 54.956 56.071 -1.115 RESID 57 (D): CB 40.615 40.615 41.090 -0.475 RESID 57 (D): H 8.227 8.227 8.433 -0.206 RESID 58 (R): N 112.926 112.926 116.785 -3.859 RESID 58 (R): HA 3.243 3.243 3.911 -0.668 RESID 58 (R): C 174.617 174.617 176.984 -2.367 RESID 58 (R): CA 57.402 57.402 57.445 -0.043 RESID 58 (R): CB 25.671 25.671 27.024 -1.353 RESID 58 (R): H 9.491 9.491 8.848 0.643 RESID 59 (C): N 113.341 113.341 113.884 -0.543 RESID 59 (C): HA 4.456 4.456 4.548 -0.092 RESID 59 (C): C 173.236 173.236 175.763 -2.527 RESID 59 (C): CA 56.422 56.422 58.793 -2.371 RESID 59 (C): CB 44.321 44.321 27.563 16.758 RESID 59 (C): H 7.797 7.797 7.977 -0.180 RESID 60 (N): N 121.757 121.757 120.520 1.237 RESID 60 (N): HA 4.724 4.724 4.664 0.060 RESID 60 (N): C 172.744 172.744 174.094 -1.350 RESID 60 (N): CA 52.040 52.040 51.756 0.284 RESID 60 (N): CB 36.021 36.021 36.386 -0.366 RESID 60 (N): H 9.079 9.079 8.525 0.554 N HA C CA CB H RESID 3 (C): -0.350 -0.015 -0.168 -7.479 9.248 -0.235 RESID 4 (H): -3.465 0.470 -0.013 -0.989 -3.447 0.306 RESID 5 (N): -0.631 -0.129 -2.109 -1.097 -2.478 0.219 RESID 6 (Q): 6.271 0.271 -0.950 -1.527 -3.681 1.228 RESID 7 (Q): -0.790 -0.585 -0.396 0.006 -1.100 -0.101 RESID 8 (S): -4.912 -0.118 -1.683 -0.965 -0.276 0.518 RESID 9 (S): 1.162 0.174 -1.466 -1.844 -0.978 -0.195 RESID 10 (Q): -1.577 -0.012 -1.691 -0.769 -1.415 0.272 RESID 11 (P): ----- 0.077 -0.886 -1.583 -1.253 ----- RESID 12 (P): ----- -0.684 -0.008 -0.859 -0.996 ----- RESID 13 (T): -1.179 -0.039 1.927 0.010 -0.067 0.012 RESID 14 (T): 4.806 0.206 -0.747 -0.796 -0.255 0.469 RESID 15 (K): -1.697 -0.142 -1.061 -1.360 -0.286 -0.113 RESID 16 (T): 0.885 -0.310 -0.992 -1.200 -1.071 0.280 RESID 17 (C): 0.466 0.249 -0.727 -6.158 12.368 0.375 RESID 18 (S): -0.396 -0.036 -1.163 -0.951 -1.728 0.290 RESID 19 (G): -1.622 ----- -0.336 -0.915 ----- -0.191 RESID 20 (E): -0.821 -0.116 -0.047 0.712 -1.635 -0.193 RESID 21 (T): 0.290 -0.069 0.153 -1.045 -0.844 0.334 RESID 22 (N): 0.240 0.147 -0.140 -1.086 1.061 -0.054 RESID 23 (C): -1.778 0.648 0.378 -6.970 9.772 0.199 RESID 24 (Y): -5.571 0.340 0.773 0.485 -0.917 -0.037 RESID 25 (K): 2.685 0.443 -2.240 -0.335 0.654 0.188 RESID 26 (K): 0.088 0.103 -1.639 -1.331 0.612 0.855 RESID 27 (W): -0.636 0.449 -0.873 -0.277 1.364 0.597 RESID 28 (W): 1.026 -0.074 -1.641 -0.307 -0.430 -0.153 RESID 29 (S): -2.034 0.770 -0.684 -0.896 0.368 -0.081 RESID 30 (D): 1.736 0.026 0.478 -1.198 -1.834 0.619 RESID 31 (H): -0.265 -0.136 -1.341 -0.677 -3.153 0.471 RESID 32 (R): -0.329 -0.282 -0.760 -1.188 -2.505 0.378 RESID 33 (G): 3.368 ----- -1.240 -0.965 ----- 0.448 RESID 34 (T): 0.900 0.155 -1.087 -1.518 0.131 0.041 RESID 35 (I): 3.403 0.013 -1.074 -1.106 -1.162 0.548 RESID 36 (I): -4.674 0.380 -0.506 -1.172 0.202 -0.628 RESID 37 (E): 1.545 -0.061 -1.852 -1.537 0.328 0.589 RESID 38 (R): 0.239 0.138 -1.330 -1.140 0.178 0.507 RESID 39 (G): -3.036 ----- -0.611 0.485 ----- -0.736 RESID 40 (C): -2.572 0.472 -1.668 -3.778 16.366 -0.048 RESID 41 (G): -2.095 ----- -2.277 -1.895 ----- 0.269 RESID 42 (C): -7.907 0.039 -2.940 -3.710 11.189 -0.563 RESID 43 (P): ----- -0.282 -1.571 -1.001 -1.044 ----- RESID 44 (K): -2.139 -0.240 0.678 -0.250 -1.785 -0.377 RESID 45 (V): -3.833 0.069 -0.338 -1.700 -0.331 -0.020 RESID 46 (K): 0.996 -0.114 -2.172 -0.742 -0.280 -0.232 RESID 47 (P): ----- 0.101 -1.069 -1.108 -0.978 ----- RESID 48 (G): 0.485 ----- -0.925 -0.631 ----- 0.094 RESID 49 (V): -0.977 0.139 -1.217 -0.744 -0.039 -0.067 RESID 50 (N): 1.163 -0.299 -1.090 0.262 -1.530 -0.146 RESID 51 (L): -0.443 -0.101 -0.565 -0.512 0.404 -0.091 RESID 52 (N): 2.212 0.165 -0.169 -0.521 0.263 0.703 RESID 53 (C): -0.013 0.052 -3.557 -4.575 14.118 0.171 RESID 54 (C): -0.639 0.388 0.342 -4.059 14.560 0.266 RESID 55 (R): -3.262 0.179 -0.559 0.461 1.436 -0.024 RESID 56 (T): -2.086 0.095 -0.590 -0.785 -0.461 -0.255 RESID 57 (D): -4.559 0.130 -0.379 -1.115 -0.475 -0.206 RESID 58 (R): -3.859 -0.668 -2.367 -0.043 -1.353 0.643 RESID 59 (C): -0.543 -0.092 -2.527 -2.371 16.758 -0.180 RESID 60 (N): 1.237 0.060 -1.350 0.284 -0.366 0.554 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 55 Average Difference: 0.565 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 64 Average Difference: -0.047 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.338 ppm Count: 59 Average Difference: 0.938 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 2.115 ppm Count: 59 Average Difference: 1.326 +/- 1.662 ppm DATA CS_STAT_INFO CB RMS: 5.280 ppm Count: 54 Average Difference: -1.293 +/- 5.168 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 55 Average Difference: -0.149 +/- 0.388 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.403 4.332 RESID 2 (E): HA 5.038 5.038 5.177 -0.139 RESID 2 (E): C 174.236 174.236 175.438 -1.202 RESID 2 (E): CA 53.432 53.432 54.326 -0.894 RESID 2 (E): CB 30.992 30.992 32.831 -1.839 RESID 2 (E): H 8.870 8.870 8.226 0.644 RESID 3 (C): N 120.495 120.495 120.656 -0.161 RESID 3 (C): HA 5.051 5.051 5.060 -0.009 RESID 3 (C): C 174.727 174.727 174.760 -0.033 RESID 3 (C): CA 50.417 50.417 57.772 -7.355 RESID 3 (C): CB 39.929 39.929 30.514 9.415 RESID 3 (C): H 8.664 8.664 8.893 -0.229 RESID 4 (H): N 120.439 120.439 124.591 -4.152 RESID 4 (H): HA 5.171 5.171 4.655 0.516 RESID 4 (H): C 175.445 175.445 175.421 0.024 RESID 4 (H): CA 57.135 57.135 57.850 -0.715 RESID 4 (H): CB 27.353 27.353 30.727 -3.374 RESID 4 (H): H 9.647 9.647 9.335 0.312 RESID 5 (N): N 116.539 116.539 119.429 -2.890 RESID 5 (N): HA 4.798 4.798 4.898 -0.100 RESID 5 (N): C 173.159 173.159 174.875 -1.716 RESID 5 (N): CA 51.110 51.110 52.131 -1.021 RESID 5 (N): CB 37.952 37.952 39.759 -1.807 RESID 5 (N): H 8.284 8.284 7.824 0.460 RESID 6 (Q): N 126.434 126.434 118.500 7.934 RESID 6 (Q): HA 4.508 4.508 4.318 0.190 RESID 6 (Q): C 173.856 173.856 175.296 -1.440 RESID 6 (Q): CA 54.973 54.973 56.146 -1.173 RESID 6 (Q): CB 25.850 25.850 29.039 -3.189 RESID 6 (Q): H 9.069 9.069 7.721 1.348 RESID 7 (Q): N 121.867 121.867 121.872 -0.005 RESID 7 (Q): HA 4.735 4.735 4.848 -0.113 RESID 7 (Q): C 175.782 175.782 175.963 -0.181 RESID 7 (Q): CA 53.731 53.731 54.045 -0.314 RESID 7 (Q): CB 29.925 29.925 30.860 -0.935 RESID 7 (Q): H 8.393 8.393 8.288 0.105 RESID 8 (S): N 116.084 116.084 115.558 0.526 RESID 8 (S): HA 3.836 3.836 3.978 -0.142 RESID 8 (S): C 173.893 173.893 174.988 -1.095 RESID 8 (S): CA 59.315 59.315 59.849 -0.534 RESID 8 (S): CB 61.573 61.573 62.019 -0.446 RESID 8 (S): H 9.651 9.651 8.862 0.789 RESID 9 (S): N 119.720 119.720 117.584 2.136 RESID 9 (S): HA 4.623 4.623 4.507 0.116 RESID 9 (S): C 173.119 173.119 174.702 -1.583 RESID 9 (S): CA 56.718 56.718 58.689 -1.971 RESID 9 (S): CB 61.958 61.958 63.370 -1.412 RESID 9 (S): H 8.253 8.253 8.358 -0.105 RESID 10 (Q): N 121.130 121.130 122.875 -1.745 RESID 10 (Q): HA 4.297 4.297 4.225 0.072 RESID 10 (Q): C 172.098 172.098 173.992 -1.894 RESID 10 (Q): CA 54.310 54.310 55.212 -0.902 RESID 10 (Q): CB 26.550 26.550 27.398 -0.848 RESID 10 (Q): H 8.038 8.038 7.348 0.690 RESID 11 (P): HA 4.529 4.529 4.438 0.091 RESID 11 (P): C 174.059 174.059 174.826 -0.767 RESID 11 (P): CA 60.718 60.718 62.447 -1.729 RESID 11 (P): CB 30.046 30.046 31.243 -1.197 RESID 12 (P): HA 3.775 3.775 4.473 -0.698 RESID 12 (P): C 175.895 175.895 175.895 0.000 RESID 12 (P): CA 62.814 62.814 63.745 -0.931 RESID 12 (P): CB 31.256 31.256 32.003 -0.747 RESID 13 (T): N 113.795 113.795 117.004 -3.209 RESID 13 (T): HA 4.720 4.720 4.820 -0.100 RESID 13 (T): C 174.613 174.613 172.478 2.135 RESID 13 (T): CA 59.608 59.608 59.912 -0.304 RESID 13 (T): CB 72.165 72.165 72.022 0.143 RESID 13 (T): H 7.918 7.918 8.245 -0.327 RESID 14 (T): N 113.678 113.678 108.362 5.316 RESID 14 (T): HA 4.996 4.996 4.664 0.332 RESID 14 (T): C 172.085 172.085 172.903 -0.818 RESID 14 (T): CA 59.268 59.268 60.049 -0.781 RESID 14 (T): CB 71.359 71.359 71.668 -0.309 RESID 14 (T): H 8.612 8.612 8.034 0.578 RESID 15 (K): N 118.848 118.848 121.121 -2.273 RESID 15 (K): HA 4.623 4.623 4.707 -0.084 RESID 15 (K): C 173.408 173.408 174.708 -1.300 RESID 15 (K): CA 53.470 53.470 54.371 -0.901 RESID 15 (K): CB 35.389 35.389 36.020 -0.631 RESID 15 (K): H 8.719 8.719 8.601 0.118 RESID 16 (T): N 119.522 119.522 120.532 -1.010 RESID 16 (T): HA 4.466 4.466 4.636 -0.170 RESID 16 (T): C 173.947 173.947 174.802 -0.855 RESID 16 (T): CA 62.004 62.004 62.359 -0.355 RESID 16 (T): CB 68.162 68.162 68.777 -0.615 RESID 16 (T): H 8.568 8.568 8.267 0.301 RESID 17 (C): N 126.659 126.659 127.205 -0.546 RESID 17 (C): HA 4.801 4.801 4.531 0.270 RESID 17 (C): C 174.293 174.293 175.427 -1.134 RESID 17 (C): CA 52.113 52.113 58.090 -5.977 RESID 17 (C): CB 38.548 38.548 26.218 12.329 RESID 17 (C): H 8.806 8.806 8.437 0.369 RESID 18 (S): N 120.410 120.410 121.022 -0.612 RESID 18 (S): HA 4.478 4.478 4.530 -0.052 RESID 18 (S): C 174.252 174.252 175.269 -1.017 RESID 18 (S): CA 57.546 57.546 58.574 -1.028 RESID 18 (S): CB 61.955 61.955 63.970 -2.015 RESID 18 (S): H 8.896 8.896 8.585 0.311 RESID 19 (G): N 112.665 112.665 114.086 -1.421 RESID 19 (G): C 173.293 173.293 173.770 -0.477 RESID 19 (G): CA 44.670 44.670 45.699 -1.029 RESID 19 (G): H 8.571 8.571 8.853 -0.282 RESID 20 (E): N 118.512 118.512 119.595 -1.083 RESID 20 (E): HA 4.568 4.568 4.659 -0.091 RESID 20 (E): C 175.322 175.322 175.111 0.211 RESID 20 (E): CA 55.447 55.447 54.782 0.665 RESID 20 (E): CB 30.258 30.258 31.742 -1.484 RESID 20 (E): H 7.771 7.771 7.980 -0.209 RESID 21 (T): N 110.032 110.032 109.449 0.583 RESID 21 (T): HA 4.368 4.368 4.441 -0.073 RESID 21 (T): C 173.117 173.117 173.032 0.085 RESID 21 (T): CA 60.519 60.519 61.452 -0.933 RESID 21 (T): CB 68.968 68.968 69.780 -0.812 RESID 21 (T): H 8.675 8.675 8.345 0.330 RESID 22 (N): N 119.136 119.136 118.166 0.970 RESID 22 (N): HA 5.456 5.456 5.329 0.127 RESID 22 (N): C 173.107 173.107 173.262 -0.155 RESID 22 (N): CA 51.367 51.367 52.360 -0.993 RESID 22 (N): CB 43.937 43.937 42.875 1.062 RESID 22 (N): H 7.818 7.818 7.819 -0.001 RESID 23 (C): N 116.239 116.239 118.111 -1.872 RESID 23 (C): HA 5.612 5.612 4.968 0.644 RESID 23 (C): C 174.106 174.106 173.810 0.296 RESID 23 (C): CA 51.759 51.759 58.756 -6.997 RESID 23 (C): CB 38.731 38.731 28.755 9.976 RESID 23 (C): H 9.265 9.265 9.038 0.227 RESID 24 (Y): N 113.685 113.685 119.417 -5.732 RESID 24 (Y): HA 6.220 6.220 5.891 0.330 RESID 24 (Y): C 174.535 174.535 173.827 0.708 RESID 24 (Y): CA 55.456 55.456 54.929 0.527 RESID 24 (Y): CB 41.038 41.038 42.024 -0.986 RESID 24 (Y): H 8.741 8.741 8.815 -0.074 RESID 25 (K): N 125.693 125.693 122.765 2.928 RESID 25 (K): HA 5.087 5.087 4.648 0.439 RESID 25 (K): C 172.539 172.539 175.267 -2.728 RESID 25 (K): CA 55.316 55.316 55.677 -0.361 RESID 25 (K): CB 36.420 36.420 35.684 0.736 RESID 25 (K): H 9.104 9.104 8.703 0.401 RESID 26 (K): N 129.854 129.854 128.140 1.714 RESID 26 (K): HA 5.899 5.899 5.878 0.021 RESID 26 (K): C 173.815 173.815 175.994 -2.179 RESID 26 (K): CA 53.381 53.381 54.648 -1.267 RESID 26 (K): CB 37.099 37.099 35.427 1.672 RESID 26 (K): H 9.982 9.982 9.214 0.768 RESID 27 (W): N 123.412 123.412 121.456 1.956 RESID 27 (W): HA 6.212 6.212 5.811 0.401 RESID 27 (W): C 172.810 172.810 173.670 -0.860 RESID 27 (W): CA 56.267 56.267 56.946 -0.679 RESID 27 (W): CB 33.374 33.374 32.600 0.774 RESID 27 (W): H 9.119 9.119 8.661 0.458 RESID 28 (W): N 120.984 120.984 119.762 1.222 RESID 28 (W): HA 5.017 5.017 5.130 -0.113 RESID 28 (W): C 171.959 171.959 173.798 -1.839 RESID 28 (W): CA 56.106 56.106 56.593 -0.487 RESID 28 (W): CB 30.758 30.758 31.111 -0.353 RESID 28 (W): H 8.679 8.679 8.795 -0.116 RESID 29 (S): N 113.876 113.876 116.401 -2.525 RESID 29 (S): HA 5.246 5.246 4.521 0.725 RESID 29 (S): C 173.021 173.021 173.642 -0.621 RESID 29 (S): CA 56.493 56.493 58.263 -1.770 RESID 29 (S): CB 64.345 64.345 64.569 -0.224 RESID 29 (S): H 8.552 8.552 8.686 -0.134 RESID 30 (D): N 125.122 125.122 121.494 3.628 RESID 30 (D): HA 4.825 4.825 4.902 -0.077 RESID 30 (D): C 175.923 175.923 175.168 0.755 RESID 30 (D): CA 52.176 52.176 52.839 -0.663 RESID 30 (D): CB 41.496 41.496 43.310 -1.814 RESID 30 (D): H 8.596 8.596 8.213 0.383 RESID 31 (H): N 117.632 117.632 118.575 -0.943 RESID 31 (H): HA 4.386 4.386 4.553 -0.167 RESID 31 (H): C 174.685 174.685 175.662 -0.977 RESID 31 (H): CA 57.535 57.535 57.123 0.411 RESID 31 (H): CB 27.086 27.086 30.390 -3.304 RESID 31 (H): H 8.772 8.772 8.297 0.475 RESID 32 (R): N 117.896 117.896 119.104 -1.208 RESID 32 (R): HA 4.202 4.202 4.367 -0.165 RESID 32 (R): C 175.318 175.318 175.284 0.034 RESID 32 (R): CA 55.834 55.834 57.336 -1.502 RESID 32 (R): CB 29.508 29.508 32.217 -2.709 RESID 32 (R): H 8.678 8.678 8.324 0.354 RESID 33 (G): N 108.623 108.623 106.063 2.560 RESID 33 (G): C 171.412 171.412 172.829 -1.417 RESID 33 (G): CA 43.657 43.657 44.555 -0.898 RESID 33 (G): H 7.904 7.904 7.457 0.447 RESID 34 (T): N 117.635 117.635 116.629 1.006 RESID 34 (T): HA 4.623 4.623 4.582 0.041 RESID 34 (T): C 172.818 172.818 174.265 -1.447 RESID 34 (T): CA 61.783 61.783 62.832 -1.049 RESID 34 (T): CB 69.196 69.196 68.681 0.515 RESID 34 (T): H 8.322 8.322 8.280 0.042 RESID 35 (I): N 131.385 131.385 128.018 3.367 RESID 35 (I): HA 3.877 3.877 3.875 0.002 RESID 35 (I): C 173.094 173.094 173.864 -0.770 RESID 35 (I): CA 59.088 59.088 60.440 -1.352 RESID 35 (I): CB 37.467 37.467 38.225 -0.758 RESID 35 (I): H 8.643 8.643 8.010 0.633 RESID 36 (I): N 121.317 121.317 125.005 -3.688 RESID 36 (I): HA 5.131 5.131 4.817 0.314 RESID 36 (I): C 174.646 174.646 174.918 -0.272 RESID 36 (I): CA 58.817 58.817 59.989 -1.172 RESID 36 (I): CB 40.952 40.952 41.014 -0.062 RESID 36 (I): H 7.462 7.462 8.256 -0.794 RESID 37 (E): N 128.954 128.954 127.642 1.312 RESID 37 (E): HA 4.897 4.897 4.901 -0.004 RESID 37 (E): C 173.236 173.236 174.672 -1.436 RESID 37 (E): CA 53.724 53.724 54.729 -1.005 RESID 37 (E): CB 33.639 33.639 32.995 0.644 RESID 37 (E): H 9.888 9.888 9.423 0.465 RESID 38 (R): N 123.859 123.859 125.088 -1.229 RESID 38 (R): HA 4.835 4.835 4.549 0.286 RESID 38 (R): C 174.209 174.209 175.309 -1.100 RESID 38 (R): CA 52.930 52.930 54.320 -1.390 RESID 38 (R): CB 33.980 33.980 34.302 -0.322 RESID 38 (R): H 8.661 8.661 8.721 -0.060 RESID 39 (G): N 104.392 104.392 107.413 -3.021 RESID 39 (G): C 171.159 171.159 171.814 -0.655 RESID 39 (G): CA 45.442 45.442 45.007 0.435 RESID 39 (G): H 6.267 6.267 7.059 -0.792 RESID 40 (C): N 118.836 118.836 120.674 -1.838 RESID 40 (C): HA 5.185 5.185 4.661 0.524 RESID 40 (C): C 174.093 174.093 176.183 -2.090 RESID 40 (C): CA 55.413 55.413 59.426 -4.013 RESID 40 (C): CB 43.610 43.610 27.028 16.582 RESID 40 (C): H 8.693 8.693 8.662 0.031 RESID 41 (G): N 111.168 111.168 113.223 -2.055 RESID 41 (G): C 169.975 169.975 172.271 -2.296 RESID 41 (G): CA 43.139 43.139 45.176 -2.037 RESID 41 (G): H 9.237 9.237 9.092 0.145 RESID 42 (C): N 113.121 113.121 120.983 -7.862 RESID 42 (C): HA 5.069 5.069 5.027 0.042 RESID 42 (C): C 170.387 170.387 173.291 -2.904 RESID 42 (C): CA 52.343 52.343 56.092 -3.749 RESID 42 (C): CB 36.986 36.986 25.886 11.100 RESID 42 (C): H 8.058 8.058 8.610 -0.552 RESID 43 (P): HA 4.255 4.255 4.532 -0.277 RESID 43 (P): C 173.571 173.571 175.383 -1.812 RESID 43 (P): CA 61.477 61.477 62.609 -1.132 RESID 43 (P): CB 31.517 31.517 32.645 -1.128 RESID 44 (K): N 116.977 116.977 119.155 -2.178 RESID 44 (K): HA 4.159 4.159 4.378 -0.219 RESID 44 (K): C 176.592 176.592 175.786 0.806 RESID 44 (K): CA 55.063 55.063 55.389 -0.327 RESID 44 (K): CB 31.648 31.648 33.547 -1.899 RESID 44 (K): H 7.767 7.767 8.140 -0.373 RESID 45 (V): N 116.938 116.938 120.158 -3.220 RESID 45 (V): HA 4.406 4.406 4.343 0.063 RESID 45 (V): C 174.435 174.435 175.134 -0.699 RESID 45 (V): CA 58.381 58.381 60.159 -1.778 RESID 45 (V): CB 34.085 34.085 33.961 0.124 RESID 45 (V): H 8.127 8.127 8.206 -0.079 RESID 46 (K): N 122.896 122.896 121.871 1.025 RESID 46 (K): HA 4.396 4.396 4.543 -0.147 RESID 46 (K): C 172.594 172.594 174.819 -2.225 RESID 46 (K): CA 53.383 53.383 54.040 -0.657 RESID 46 (K): CB 31.283 31.283 31.607 -0.324 RESID 46 (K): H 7.863 7.863 8.176 -0.313 RESID 47 (P): HA 4.239 4.239 4.152 0.087 RESID 47 (P): C 176.608 176.608 177.637 -1.029 RESID 47 (P): CA 63.159 63.159 64.226 -1.067 RESID 47 (P): CB 30.650 30.650 31.655 -1.005 RESID 48 (G): N 112.179 112.179 110.728 1.451 RESID 48 (G): C 172.916 172.916 173.992 -1.076 RESID 48 (G): CA 44.122 44.122 44.821 -0.699 RESID 48 (G): H 8.585 8.585 8.472 0.113 RESID 49 (V): N 121.312 121.312 121.912 -0.600 RESID 49 (V): HA 4.036 4.036 3.893 0.143 RESID 49 (V): C 173.875 173.875 175.143 -1.268 RESID 49 (V): CA 61.147 61.147 62.268 -1.121 RESID 49 (V): CB 31.780 31.780 32.024 -0.244 RESID 49 (V): H 7.545 7.545 7.548 -0.003 RESID 50 (N): N 124.651 124.651 123.443 1.208 RESID 50 (N): HA 4.275 4.275 4.607 -0.332 RESID 50 (N): C 171.865 171.865 172.934 -1.069 RESID 50 (N): CA 52.193 52.193 51.941 0.252 RESID 50 (N): CB 37.780 37.780 39.388 -1.608 RESID 50 (N): H 8.216 8.216 8.321 -0.105 RESID 51 (L): N 122.116 122.116 122.674 -0.558 RESID 51 (L): HA 5.213 5.213 5.305 -0.092 RESID 51 (L): C 174.585 174.585 175.133 -0.548 RESID 51 (L): CA 53.287 53.287 53.694 -0.407 RESID 51 (L): CB 46.262 46.262 45.858 0.404 RESID 51 (L): H 8.096 8.096 8.180 -0.084 RESID 52 (N): N 124.854 124.854 122.731 2.123 RESID 52 (N): HA 5.166 5.166 4.995 0.171 RESID 52 (N): C 173.251 173.251 173.293 -0.042 RESID 52 (N): CA 51.886 51.886 52.450 -0.564 RESID 52 (N): CB 41.606 41.606 41.112 0.494 RESID 52 (N): H 9.387 9.387 8.689 0.698 RESID 53 (C): N 122.521 122.521 122.832 -0.311 RESID 53 (C): HA 5.847 5.847 5.852 -0.005 RESID 53 (C): C 171.442 171.442 175.223 -3.781 RESID 53 (C): CA 52.930 52.930 57.857 -4.927 RESID 53 (C): CB 42.537 42.537 28.757 13.780 RESID 53 (C): H 8.933 8.933 8.701 0.232 RESID 54 (C): N 120.045 120.045 120.629 -0.584 RESID 54 (C): HA 5.202 5.202 4.811 0.391 RESID 54 (C): C 173.402 173.402 173.187 0.215 RESID 54 (C): CA 53.439 53.439 57.474 -4.035 RESID 54 (C): CB 45.084 45.084 30.457 14.627 RESID 54 (C): H 9.383 9.383 9.185 0.198 RESID 55 (R): N 118.394 118.394 121.828 -3.434 RESID 55 (R): HA 5.002 5.002 4.788 0.214 RESID 55 (R): C 174.778 174.778 175.483 -0.705 RESID 55 (R): CA 56.073 56.073 55.572 0.501 RESID 55 (R): CB 31.457 31.457 29.647 1.810 RESID 55 (R): H 8.786 8.786 8.830 -0.044 RESID 56 (T): N 110.430 110.430 112.484 -2.054 RESID 56 (T): HA 4.690 4.690 4.656 0.034 RESID 56 (T): C 172.583 172.583 173.126 -0.543 RESID 56 (T): CA 59.078 59.078 59.520 -0.442 RESID 56 (T): CB 70.956 70.956 71.664 -0.708 RESID 56 (T): H 7.421 7.421 7.683 -0.262 RESID 57 (D): N 119.012 119.012 123.404 -4.392 RESID 57 (D): HA 4.669 4.669 4.535 0.134 RESID 57 (D): C 176.660 176.660 177.016 -0.356 RESID 57 (D): CA 54.956 54.956 56.252 -1.296 RESID 57 (D): CB 40.615 40.615 41.087 -0.472 RESID 57 (D): H 8.227 8.227 8.506 -0.279 RESID 58 (R): N 112.926 112.926 116.831 -3.905 RESID 58 (R): HA 3.243 3.243 3.904 -0.661 RESID 58 (R): C 174.617 174.617 176.878 -2.261 RESID 58 (R): CA 57.402 57.402 57.448 -0.046 RESID 58 (R): CB 25.671 25.671 27.022 -1.351 RESID 58 (R): H 9.491 9.491 8.856 0.635 RESID 59 (C): N 113.341 113.341 113.644 -0.303 RESID 59 (C): HA 4.456 4.456 4.539 -0.083 RESID 59 (C): C 173.236 173.236 175.896 -2.660 RESID 59 (C): CA 56.422 56.422 58.884 -2.462 RESID 59 (C): CB 44.321 44.321 27.760 16.561 RESID 59 (C): H 7.797 7.797 7.960 -0.163 RESID 60 (N): N 121.757 121.757 120.432 1.325 RESID 60 (N): HA 4.724 4.724 4.679 0.045 RESID 60 (N): C 172.744 172.744 173.994 -1.250 RESID 60 (N): CA 52.040 52.040 51.188 0.852 RESID 60 (N): CB 36.021 36.021 36.559 -0.539 RESID 60 (N): H 9.079 9.079 8.525 0.554 N HA C CA CB H RESID 3 (C): -0.161 -0.009 -0.033 -7.355 9.415 -0.229 RESID 4 (H): -4.152 0.516 0.024 -0.715 -3.374 0.312 RESID 5 (N): -2.890 -0.100 -1.716 -1.021 -1.807 0.460 RESID 6 (Q): 7.934 0.190 -1.440 -1.173 -3.189 1.348 RESID 7 (Q): -0.005 -0.113 -0.181 -0.314 -0.935 0.105 RESID 8 (S): 0.526 -0.142 -1.095 -0.534 -0.446 0.789 RESID 9 (S): 2.136 0.116 -1.583 -1.971 -1.412 -0.105 RESID 10 (Q): -1.745 0.072 -1.894 -0.902 -0.848 0.690 RESID 11 (P): ----- 0.091 -0.767 -1.729 -1.197 ----- RESID 12 (P): ----- -0.698 0.000 -0.931 -0.747 ----- RESID 13 (T): -3.209 -0.100 2.135 -0.304 0.143 -0.327 RESID 14 (T): 5.316 0.332 -0.818 -0.781 -0.309 0.578 RESID 15 (K): -2.273 -0.084 -1.300 -0.901 -0.631 0.118 RESID 16 (T): -1.010 -0.170 -0.855 -0.355 -0.615 0.301 RESID 17 (C): -0.546 0.270 -1.134 -5.977 12.329 0.369 RESID 18 (S): -0.612 -0.052 -1.017 -1.028 -2.015 0.311 RESID 19 (G): -1.421 ----- -0.477 -1.029 ----- -0.282 RESID 20 (E): -1.083 -0.091 0.211 0.665 -1.484 -0.209 RESID 21 (T): 0.583 -0.073 0.085 -0.933 -0.812 0.330 RESID 22 (N): 0.970 0.127 -0.155 -0.993 1.062 -0.001 RESID 23 (C): -1.872 0.644 0.296 -6.997 9.976 0.227 RESID 24 (Y): -5.732 0.330 0.708 0.527 -0.986 -0.074 RESID 25 (K): 2.928 0.439 -2.728 -0.361 0.736 0.401 RESID 26 (K): 1.714 0.021 -2.179 -1.267 1.672 0.768 RESID 27 (W): 1.956 0.401 -0.860 -0.679 0.774 0.458 RESID 28 (W): 1.222 -0.113 -1.839 -0.487 -0.353 -0.116 RESID 29 (S): -2.525 0.725 -0.621 -1.770 -0.224 -0.134 RESID 30 (D): 3.628 -0.077 0.755 -0.663 -1.814 0.383 RESID 31 (H): -0.943 -0.167 -0.977 0.411 -3.304 0.475 RESID 32 (R): -1.208 -0.165 0.034 -1.502 -2.709 0.354 RESID 33 (G): 2.560 ----- -1.417 -0.898 ----- 0.447 RESID 34 (T): 1.006 0.041 -1.447 -1.049 0.515 0.042 RESID 35 (I): 3.367 0.002 -0.770 -1.352 -0.758 0.633 RESID 36 (I): -3.688 0.314 -0.272 -1.172 -0.062 -0.794 RESID 37 (E): 1.312 -0.004 -1.436 -1.005 0.644 0.465 RESID 38 (R): -1.229 0.286 -1.100 -1.390 -0.322 -0.060 RESID 39 (G): -3.021 ----- -0.655 0.435 ----- -0.792 RESID 40 (C): -1.838 0.524 -2.090 -4.013 16.582 0.031 RESID 41 (G): -2.055 ----- -2.296 -2.037 ----- 0.145 RESID 42 (C): -7.862 0.042 -2.904 -3.749 11.100 -0.552 RESID 43 (P): ----- -0.277 -1.812 -1.132 -1.128 ----- RESID 44 (K): -2.178 -0.219 0.806 -0.327 -1.899 -0.373 RESID 45 (V): -3.220 0.063 -0.699 -1.778 0.124 -0.079 RESID 46 (K): 1.025 -0.147 -2.225 -0.657 -0.324 -0.313 RESID 47 (P): ----- 0.087 -1.029 -1.067 -1.005 ----- RESID 48 (G): 1.451 ----- -1.076 -0.699 ----- 0.113 RESID 49 (V): -0.600 0.143 -1.268 -1.121 -0.244 -0.003 RESID 50 (N): 1.208 -0.332 -1.069 0.252 -1.608 -0.105 RESID 51 (L): -0.558 -0.092 -0.548 -0.407 0.404 -0.084 RESID 52 (N): 2.123 0.171 -0.042 -0.564 0.494 0.698 RESID 53 (C): -0.311 -0.005 -3.781 -4.927 13.780 0.232 RESID 54 (C): -0.584 0.391 0.215 -4.035 14.627 0.198 RESID 55 (R): -3.434 0.214 -0.705 0.501 1.810 -0.044 RESID 56 (T): -2.054 0.034 -0.543 -0.442 -0.708 -0.262 RESID 57 (D): -4.392 0.134 -0.356 -1.296 -0.472 -0.279 RESID 58 (R): -3.905 -0.661 -2.261 -0.046 -1.351 0.635 RESID 59 (C): -0.303 -0.083 -2.660 -2.462 16.561 -0.163 RESID 60 (N): 1.325 0.045 -1.250 0.852 -0.539 0.554 DATA CS_STAT_INFO N RMS: 2.803 ppm Count: 55 Average Difference: 0.436 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 64 Average Difference: -0.057 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 59 Average Difference: 0.938 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 2.126 ppm Count: 59 Average Difference: 1.314 +/- 1.685 ppm DATA CS_STAT_INFO CB RMS: 5.275 ppm Count: 54 Average Difference: -1.320 +/- 5.155 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 55 Average Difference: -0.150 +/- 0.412 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.326 4.409 RESID 2 (E): HA 5.038 5.038 5.237 -0.199 RESID 2 (E): C 174.236 174.236 175.430 -1.194 RESID 2 (E): CA 53.432 53.432 54.366 -0.934 RESID 2 (E): CB 30.992 30.992 33.246 -2.254 RESID 2 (E): H 8.870 8.870 8.257 0.613 RESID 3 (C): N 120.495 120.495 120.642 -0.147 RESID 3 (C): HA 5.051 5.051 5.101 -0.050 RESID 3 (C): C 174.727 174.727 174.829 -0.102 RESID 3 (C): CA 50.417 50.417 57.751 -7.334 RESID 3 (C): CB 39.929 39.929 30.401 9.528 RESID 3 (C): H 8.664 8.664 8.953 -0.289 RESID 4 (H): N 120.439 120.439 125.094 -4.655 RESID 4 (H): HA 5.171 5.171 4.664 0.507 RESID 4 (H): C 175.445 175.445 175.462 -0.017 RESID 4 (H): CA 57.135 57.135 57.975 -0.840 RESID 4 (H): CB 27.353 27.353 30.612 -3.259 RESID 4 (H): H 9.647 9.647 9.338 0.309 RESID 5 (N): N 116.539 116.539 120.476 -3.937 RESID 5 (N): HA 4.798 4.798 4.931 -0.133 RESID 5 (N): C 173.159 173.159 174.814 -1.655 RESID 5 (N): CA 51.110 51.110 52.137 -1.027 RESID 5 (N): CB 37.952 37.952 40.264 -2.312 RESID 5 (N): H 8.284 8.284 8.002 0.282 RESID 6 (Q): N 126.434 126.434 117.930 8.504 RESID 6 (Q): HA 4.508 4.508 4.326 0.182 RESID 6 (Q): C 173.856 173.856 174.834 -0.978 RESID 6 (Q): CA 54.973 54.973 55.975 -1.002 RESID 6 (Q): CB 25.850 25.850 29.640 -3.790 RESID 6 (Q): H 9.069 9.069 7.595 1.474 RESID 7 (Q): N 121.867 121.867 123.323 -1.456 RESID 7 (Q): HA 4.735 4.735 4.977 -0.242 RESID 7 (Q): C 175.782 175.782 176.073 -0.291 RESID 7 (Q): CA 53.731 53.731 54.424 -0.693 RESID 7 (Q): CB 29.925 29.925 31.577 -1.652 RESID 7 (Q): H 8.393 8.393 8.477 -0.084 RESID 8 (S): N 116.084 116.084 120.205 -4.121 RESID 8 (S): HA 3.836 3.836 3.892 -0.056 RESID 8 (S): C 173.893 173.893 175.486 -1.593 RESID 8 (S): CA 59.315 59.315 60.770 -1.455 RESID 8 (S): CB 61.573 61.573 62.276 -0.703 RESID 8 (S): H 9.651 9.651 9.173 0.478 RESID 9 (S): N 119.720 119.720 119.391 0.329 RESID 9 (S): HA 4.623 4.623 4.394 0.229 RESID 9 (S): C 173.119 173.119 174.616 -1.497 RESID 9 (S): CA 56.718 56.718 58.816 -2.098 RESID 9 (S): CB 61.958 61.958 62.951 -0.993 RESID 9 (S): H 8.253 8.253 8.455 -0.202 RESID 10 (Q): N 121.130 121.130 121.761 -0.631 RESID 10 (Q): HA 4.297 4.297 4.245 0.052 RESID 10 (Q): C 172.098 172.098 173.942 -1.844 RESID 10 (Q): CA 54.310 54.310 55.235 -0.925 RESID 10 (Q): CB 26.550 26.550 28.032 -1.482 RESID 10 (Q): H 8.038 8.038 7.762 0.276 RESID 11 (P): HA 4.529 4.529 4.458 0.071 RESID 11 (P): C 174.059 174.059 174.937 -0.878 RESID 11 (P): CA 60.718 60.718 62.283 -1.565 RESID 11 (P): CB 30.046 30.046 31.287 -1.241 RESID 12 (P): HA 3.775 3.775 4.348 -0.573 RESID 12 (P): C 175.895 175.895 176.058 -0.163 RESID 12 (P): CA 62.814 62.814 63.617 -0.803 RESID 12 (P): CB 31.256 31.256 32.195 -0.939 RESID 13 (T): N 113.795 113.795 117.031 -3.236 RESID 13 (T): HA 4.720 4.720 4.803 -0.083 RESID 13 (T): C 174.613 174.613 172.794 1.819 RESID 13 (T): CA 59.608 59.608 59.666 -0.058 RESID 13 (T): CB 72.165 72.165 71.741 0.424 RESID 13 (T): H 7.918 7.918 8.261 -0.343 RESID 14 (T): N 113.678 113.678 108.648 5.030 RESID 14 (T): HA 4.996 4.996 4.617 0.379 RESID 14 (T): C 172.085 172.085 172.780 -0.695 RESID 14 (T): CA 59.268 59.268 60.193 -0.925 RESID 14 (T): CB 71.359 71.359 71.419 -0.060 RESID 14 (T): H 8.612 8.612 8.211 0.401 RESID 15 (K): N 118.848 118.848 121.528 -2.680 RESID 15 (K): HA 4.623 4.623 4.706 -0.083 RESID 15 (K): C 173.408 173.408 174.521 -1.113 RESID 15 (K): CA 53.470 53.470 54.743 -1.273 RESID 15 (K): CB 35.389 35.389 36.174 -0.785 RESID 15 (K): H 8.719 8.719 8.726 -0.007 RESID 16 (T): N 119.522 119.522 119.941 -0.419 RESID 16 (T): HA 4.466 4.466 4.631 -0.165 RESID 16 (T): C 173.947 173.947 174.774 -0.827 RESID 16 (T): CA 62.004 62.004 62.577 -0.573 RESID 16 (T): CB 68.162 68.162 68.796 -0.634 RESID 16 (T): H 8.568 8.568 8.298 0.270 RESID 17 (C): N 126.659 126.659 127.446 -0.787 RESID 17 (C): HA 4.801 4.801 4.513 0.288 RESID 17 (C): C 174.293 174.293 175.339 -1.046 RESID 17 (C): CA 52.113 52.113 58.509 -6.396 RESID 17 (C): CB 38.548 38.548 26.001 12.547 RESID 17 (C): H 8.806 8.806 8.536 0.270 RESID 18 (S): N 120.410 120.410 121.015 -0.605 RESID 18 (S): HA 4.478 4.478 4.548 -0.070 RESID 18 (S): C 174.252 174.252 175.354 -1.102 RESID 18 (S): CA 57.546 57.546 58.028 -0.482 RESID 18 (S): CB 61.955 61.955 64.022 -2.067 RESID 18 (S): H 8.896 8.896 8.544 0.352 RESID 19 (G): N 112.665 112.665 113.582 -0.917 RESID 19 (G): C 173.293 173.293 173.852 -0.559 RESID 19 (G): CA 44.670 44.670 45.718 -1.048 RESID 19 (G): H 8.571 8.571 8.842 -0.271 RESID 20 (E): N 118.512 118.512 119.321 -0.809 RESID 20 (E): HA 4.568 4.568 4.646 -0.078 RESID 20 (E): C 175.322 175.322 175.303 0.019 RESID 20 (E): CA 55.447 55.447 54.940 0.507 RESID 20 (E): CB 30.258 30.258 31.613 -1.355 RESID 20 (E): H 7.771 7.771 7.999 -0.228 RESID 21 (T): N 110.032 110.032 108.754 1.278 RESID 21 (T): HA 4.368 4.368 4.458 -0.090 RESID 21 (T): C 173.117 173.117 173.068 0.049 RESID 21 (T): CA 60.519 60.519 61.363 -0.844 RESID 21 (T): CB 68.968 68.968 69.741 -0.773 RESID 21 (T): H 8.675 8.675 8.310 0.365 RESID 22 (N): N 119.136 119.136 118.818 0.318 RESID 22 (N): HA 5.456 5.456 5.375 0.081 RESID 22 (N): C 173.107 173.107 173.310 -0.203 RESID 22 (N): CA 51.367 51.367 52.350 -0.983 RESID 22 (N): CB 43.937 43.937 42.686 1.251 RESID 22 (N): H 7.818 7.818 7.843 -0.026 RESID 23 (C): N 116.239 116.239 118.144 -1.905 RESID 23 (C): HA 5.612 5.612 4.970 0.642 RESID 23 (C): C 174.106 174.106 173.775 0.331 RESID 23 (C): CA 51.759 51.759 58.697 -6.938 RESID 23 (C): CB 38.731 38.731 28.771 9.960 RESID 23 (C): H 9.265 9.265 9.097 0.168 RESID 24 (Y): N 113.685 113.685 119.302 -5.617 RESID 24 (Y): HA 6.220 6.220 5.916 0.304 RESID 24 (Y): C 174.535 174.535 173.772 0.763 RESID 24 (Y): CA 55.456 55.456 54.966 0.490 RESID 24 (Y): CB 41.038 41.038 42.096 -1.058 RESID 24 (Y): H 8.741 8.741 8.817 -0.076 RESID 25 (K): N 125.693 125.693 123.673 2.020 RESID 25 (K): HA 5.087 5.087 4.739 0.348 RESID 25 (K): C 172.539 172.539 175.172 -2.633 RESID 25 (K): CA 55.316 55.316 55.546 -0.230 RESID 25 (K): CB 36.420 36.420 35.889 0.531 RESID 25 (K): H 9.104 9.104 8.695 0.409 RESID 26 (K): N 129.854 129.854 126.548 3.306 RESID 26 (K): HA 5.899 5.899 5.743 0.156 RESID 26 (K): C 173.815 173.815 175.504 -1.689 RESID 26 (K): CA 53.381 53.381 54.453 -1.072 RESID 26 (K): CB 37.099 37.099 35.424 1.675 RESID 26 (K): H 9.982 9.982 9.229 0.753 RESID 27 (W): N 123.412 123.412 120.818 2.594 RESID 27 (W): HA 6.212 6.212 5.886 0.326 RESID 27 (W): C 172.810 172.810 173.899 -1.089 RESID 27 (W): CA 56.267 56.267 56.807 -0.540 RESID 27 (W): CB 33.374 33.374 32.829 0.545 RESID 27 (W): H 9.119 9.119 8.495 0.624 RESID 28 (W): N 120.984 120.984 120.298 0.686 RESID 28 (W): HA 5.017 5.017 5.159 -0.142 RESID 28 (W): C 171.959 171.959 173.800 -1.841 RESID 28 (W): CA 56.106 56.106 56.412 -0.306 RESID 28 (W): CB 30.758 30.758 31.708 -0.950 RESID 28 (W): H 8.679 8.679 8.824 -0.145 RESID 29 (S): N 113.876 113.876 116.214 -2.338 RESID 29 (S): HA 5.246 5.246 4.506 0.740 RESID 29 (S): C 173.021 173.021 173.759 -0.738 RESID 29 (S): CA 56.493 56.493 57.320 -0.827 RESID 29 (S): CB 64.345 64.345 64.270 0.075 RESID 29 (S): H 8.552 8.552 8.578 -0.026 RESID 30 (D): N 125.122 125.122 125.809 -0.687 RESID 30 (D): HA 4.825 4.825 4.995 -0.170 RESID 30 (D): C 175.923 175.923 175.592 0.331 RESID 30 (D): CA 52.176 52.176 52.943 -0.767 RESID 30 (D): CB 41.496 41.496 43.389 -1.893 RESID 30 (D): H 8.596 8.596 8.053 0.543 RESID 31 (H): N 117.632 117.632 118.286 -0.654 RESID 31 (H): HA 4.386 4.386 4.606 -0.220 RESID 31 (H): C 174.685 174.685 175.911 -1.226 RESID 31 (H): CA 57.535 57.535 57.879 -0.344 RESID 31 (H): CB 27.086 27.086 30.250 -3.164 RESID 31 (H): H 8.772 8.772 8.593 0.179 RESID 32 (R): N 117.896 117.896 118.282 -0.386 RESID 32 (R): HA 4.202 4.202 4.449 -0.247 RESID 32 (R): C 175.318 175.318 176.073 -0.755 RESID 32 (R): CA 55.834 55.834 56.658 -0.824 RESID 32 (R): CB 29.508 29.508 32.536 -3.028 RESID 32 (R): H 8.678 8.678 8.276 0.402 RESID 33 (G): N 108.623 108.623 106.499 2.124 RESID 33 (G): C 171.412 171.412 172.758 -1.346 RESID 33 (G): CA 43.657 43.657 44.491 -0.834 RESID 33 (G): H 7.904 7.904 7.509 0.395 RESID 34 (T): N 117.635 117.635 117.475 0.160 RESID 34 (T): HA 4.623 4.623 4.418 0.205 RESID 34 (T): C 172.818 172.818 174.099 -1.281 RESID 34 (T): CA 61.783 61.783 63.873 -2.090 RESID 34 (T): CB 69.196 69.196 68.964 0.232 RESID 34 (T): H 8.322 8.322 8.252 0.070 RESID 35 (I): N 131.385 131.385 128.329 3.056 RESID 35 (I): HA 3.877 3.877 3.871 0.006 RESID 35 (I): C 173.094 173.094 174.109 -1.015 RESID 35 (I): CA 59.088 59.088 60.271 -1.183 RESID 35 (I): CB 37.467 37.467 38.696 -1.229 RESID 35 (I): H 8.643 8.643 8.138 0.505 RESID 36 (I): N 121.317 121.317 125.065 -3.748 RESID 36 (I): HA 5.131 5.131 4.920 0.211 RESID 36 (I): C 174.646 174.646 174.896 -0.250 RESID 36 (I): CA 58.817 58.817 60.024 -1.207 RESID 36 (I): CB 40.952 40.952 41.441 -0.490 RESID 36 (I): H 7.462 7.462 8.002 -0.540 RESID 37 (E): N 128.954 128.954 127.490 1.464 RESID 37 (E): HA 4.897 4.897 4.896 0.001 RESID 37 (E): C 173.236 173.236 174.793 -1.557 RESID 37 (E): CA 53.724 53.724 55.238 -1.514 RESID 37 (E): CB 33.639 33.639 33.666 -0.027 RESID 37 (E): H 9.888 9.888 9.465 0.423 RESID 38 (R): N 123.859 123.859 124.742 -0.883 RESID 38 (R): HA 4.835 4.835 4.870 -0.035 RESID 38 (R): C 174.209 174.209 175.523 -1.314 RESID 38 (R): CA 52.930 52.930 54.144 -1.214 RESID 38 (R): CB 33.980 33.980 33.717 0.263 RESID 38 (R): H 8.661 8.661 8.035 0.626 RESID 39 (G): N 104.392 104.392 108.299 -3.907 RESID 39 (G): C 171.159 171.159 171.873 -0.714 RESID 39 (G): CA 45.442 45.442 44.945 0.497 RESID 39 (G): H 6.267 6.267 7.211 -0.944 RESID 40 (C): N 118.836 118.836 120.449 -1.613 RESID 40 (C): HA 5.185 5.185 4.750 0.435 RESID 40 (C): C 174.093 174.093 176.203 -2.110 RESID 40 (C): CA 55.413 55.413 59.266 -3.853 RESID 40 (C): CB 43.610 43.610 27.681 15.929 RESID 40 (C): H 8.693 8.693 8.661 0.032 RESID 41 (G): N 111.168 111.168 113.098 -1.930 RESID 41 (G): C 169.975 169.975 172.278 -2.303 RESID 41 (G): CA 43.139 43.139 45.139 -2.000 RESID 41 (G): H 9.237 9.237 9.089 0.148 RESID 42 (C): N 113.121 113.121 120.862 -7.741 RESID 42 (C): HA 5.069 5.069 5.038 0.031 RESID 42 (C): C 170.387 170.387 173.385 -2.998 RESID 42 (C): CA 52.343 52.343 56.203 -3.860 RESID 42 (C): CB 36.986 36.986 25.843 11.143 RESID 42 (C): H 8.058 8.058 8.544 -0.486 RESID 43 (P): HA 4.255 4.255 4.455 -0.200 RESID 43 (P): C 173.571 173.571 175.192 -1.621 RESID 43 (P): CA 61.477 61.477 62.116 -0.639 RESID 43 (P): CB 31.517 31.517 33.275 -1.758 RESID 44 (K): N 116.977 116.977 119.532 -2.555 RESID 44 (K): HA 4.159 4.159 4.421 -0.262 RESID 44 (K): C 176.592 176.592 175.576 1.016 RESID 44 (K): CA 55.063 55.063 55.154 -0.091 RESID 44 (K): CB 31.648 31.648 33.309 -1.661 RESID 44 (K): H 7.767 7.767 8.142 -0.375 RESID 45 (V): N 116.938 116.938 120.520 -3.582 RESID 45 (V): HA 4.406 4.406 4.387 0.019 RESID 45 (V): C 174.435 174.435 174.771 -0.336 RESID 45 (V): CA 58.381 58.381 59.937 -1.556 RESID 45 (V): CB 34.085 34.085 34.462 -0.377 RESID 45 (V): H 8.127 8.127 8.073 0.054 RESID 46 (K): N 122.896 122.896 121.300 1.596 RESID 46 (K): HA 4.396 4.396 4.496 -0.100 RESID 46 (K): C 172.594 172.594 174.862 -2.268 RESID 46 (K): CA 53.383 53.383 54.129 -0.746 RESID 46 (K): CB 31.283 31.283 31.614 -0.331 RESID 46 (K): H 7.863 7.863 8.121 -0.258 RESID 47 (P): HA 4.239 4.239 4.160 0.079 RESID 47 (P): C 176.608 176.608 177.708 -1.100 RESID 47 (P): CA 63.159 63.159 64.339 -1.180 RESID 47 (P): CB 30.650 30.650 31.609 -0.959 RESID 48 (G): N 112.179 112.179 111.281 0.898 RESID 48 (G): C 172.916 172.916 173.962 -1.046 RESID 48 (G): CA 44.122 44.122 44.752 -0.630 RESID 48 (G): H 8.585 8.585 8.483 0.102 RESID 49 (V): N 121.312 121.312 121.807 -0.495 RESID 49 (V): HA 4.036 4.036 3.855 0.181 RESID 49 (V): C 173.875 173.875 174.943 -1.068 RESID 49 (V): CA 61.147 61.147 62.197 -1.050 RESID 49 (V): CB 31.780 31.780 32.176 -0.396 RESID 49 (V): H 7.545 7.545 7.608 -0.063 RESID 50 (N): N 124.651 124.651 123.616 1.035 RESID 50 (N): HA 4.275 4.275 4.595 -0.320 RESID 50 (N): C 171.865 171.865 173.015 -1.150 RESID 50 (N): CA 52.193 52.193 52.072 0.121 RESID 50 (N): CB 37.780 37.780 39.329 -1.549 RESID 50 (N): H 8.216 8.216 8.315 -0.099 RESID 51 (L): N 122.116 122.116 122.044 0.072 RESID 51 (L): HA 5.213 5.213 5.144 0.069 RESID 51 (L): C 174.585 174.585 175.107 -0.522 RESID 51 (L): CA 53.287 53.287 54.099 -0.812 RESID 51 (L): CB 46.262 46.262 46.144 0.118 RESID 51 (L): H 8.096 8.096 8.108 -0.012 RESID 52 (N): N 124.854 124.854 122.369 2.485 RESID 52 (N): HA 5.166 5.166 5.001 0.165 RESID 52 (N): C 173.251 173.251 173.801 -0.550 RESID 52 (N): CA 51.886 51.886 52.661 -0.775 RESID 52 (N): CB 41.606 41.606 41.547 0.058 RESID 52 (N): H 9.387 9.387 8.594 0.793 RESID 53 (C): N 122.521 122.521 122.877 -0.356 RESID 53 (C): HA 5.847 5.847 5.863 -0.016 RESID 53 (C): C 171.442 171.442 174.806 -3.364 RESID 53 (C): CA 52.930 52.930 57.497 -4.567 RESID 53 (C): CB 42.537 42.537 28.507 14.030 RESID 53 (C): H 8.933 8.933 8.754 0.179 RESID 54 (C): N 120.045 120.045 121.247 -1.202 RESID 54 (C): HA 5.202 5.202 4.838 0.364 RESID 54 (C): C 173.402 173.402 173.139 0.263 RESID 54 (C): CA 53.439 53.439 57.462 -4.023 RESID 54 (C): CB 45.084 45.084 30.739 14.345 RESID 54 (C): H 9.383 9.383 9.110 0.273 RESID 55 (R): N 118.394 118.394 121.813 -3.419 RESID 55 (R): HA 5.002 5.002 4.785 0.217 RESID 55 (R): C 174.778 174.778 175.485 -0.707 RESID 55 (R): CA 56.073 56.073 55.572 0.501 RESID 55 (R): CB 31.457 31.457 29.627 1.830 RESID 55 (R): H 8.786 8.786 8.834 -0.048 RESID 56 (T): N 110.430 110.430 112.534 -2.104 RESID 56 (T): HA 4.690 4.690 4.660 0.030 RESID 56 (T): C 172.583 172.583 173.147 -0.564 RESID 56 (T): CA 59.078 59.078 59.501 -0.423 RESID 56 (T): CB 70.956 70.956 71.645 -0.689 RESID 56 (T): H 7.421 7.421 7.683 -0.262 RESID 57 (D): N 119.012 119.012 123.429 -4.417 RESID 57 (D): HA 4.669 4.669 4.556 0.113 RESID 57 (D): C 176.660 176.660 177.018 -0.358 RESID 57 (D): CA 54.956 54.956 56.239 -1.282 RESID 57 (D): CB 40.615 40.615 41.089 -0.474 RESID 57 (D): H 8.227 8.227 8.504 -0.277 RESID 58 (R): N 112.926 112.926 116.764 -3.838 RESID 58 (R): HA 3.243 3.243 3.913 -0.670 RESID 58 (R): C 174.617 174.617 176.868 -2.251 RESID 58 (R): CA 57.402 57.402 57.461 -0.059 RESID 58 (R): CB 25.671 25.671 27.012 -1.341 RESID 58 (R): H 9.491 9.491 8.874 0.617 RESID 59 (C): N 113.341 113.341 113.403 -0.062 RESID 59 (C): HA 4.456 4.456 4.650 -0.194 RESID 59 (C): C 173.236 173.236 176.000 -2.764 RESID 59 (C): CA 56.422 56.422 58.728 -2.306 RESID 59 (C): CB 44.321 44.321 28.027 16.294 RESID 59 (C): H 7.797 7.797 7.930 -0.133 RESID 60 (N): N 121.757 121.757 121.177 0.580 RESID 60 (N): HA 4.724 4.724 4.687 0.037 RESID 60 (N): C 172.744 172.744 174.156 -1.412 RESID 60 (N): CA 52.040 52.040 51.502 0.538 RESID 60 (N): CB 36.021 36.021 36.633 -0.612 RESID 60 (N): H 9.079 9.079 8.624 0.455 N HA C CA CB H RESID 3 (C): -0.147 -0.050 -0.102 -7.334 9.528 -0.289 RESID 4 (H): -4.655 0.507 -0.017 -0.840 -3.259 0.309 RESID 5 (N): -3.937 -0.133 -1.655 -1.027 -2.312 0.282 RESID 6 (Q): 8.504 0.182 -0.978 -1.002 -3.790 1.474 RESID 7 (Q): -1.456 -0.242 -0.291 -0.693 -1.652 -0.084 RESID 8 (S): -4.121 -0.056 -1.593 -1.455 -0.703 0.478 RESID 9 (S): 0.329 0.229 -1.497 -2.098 -0.993 -0.202 RESID 10 (Q): -0.631 0.052 -1.844 -0.925 -1.482 0.276 RESID 11 (P): ----- 0.071 -0.878 -1.565 -1.241 ----- RESID 12 (P): ----- -0.573 -0.163 -0.803 -0.939 ----- RESID 13 (T): -3.236 -0.083 1.819 -0.058 0.424 -0.343 RESID 14 (T): 5.030 0.379 -0.695 -0.925 -0.060 0.401 RESID 15 (K): -2.680 -0.083 -1.113 -1.273 -0.785 -0.007 RESID 16 (T): -0.419 -0.165 -0.827 -0.573 -0.634 0.270 RESID 17 (C): -0.787 0.288 -1.046 -6.396 12.547 0.270 RESID 18 (S): -0.605 -0.070 -1.102 -0.482 -2.067 0.352 RESID 19 (G): -0.917 ----- -0.559 -1.048 ----- -0.271 RESID 20 (E): -0.809 -0.078 0.019 0.507 -1.355 -0.228 RESID 21 (T): 1.278 -0.090 0.049 -0.844 -0.773 0.365 RESID 22 (N): 0.318 0.081 -0.203 -0.983 1.251 -0.026 RESID 23 (C): -1.905 0.642 0.331 -6.938 9.960 0.168 RESID 24 (Y): -5.617 0.304 0.763 0.490 -1.058 -0.076 RESID 25 (K): 2.020 0.348 -2.633 -0.230 0.531 0.409 RESID 26 (K): 3.306 0.156 -1.689 -1.072 1.675 0.753 RESID 27 (W): 2.594 0.326 -1.089 -0.540 0.545 0.624 RESID 28 (W): 0.686 -0.142 -1.841 -0.306 -0.950 -0.145 RESID 29 (S): -2.338 0.740 -0.738 -0.827 0.075 -0.026 RESID 30 (D): -0.687 -0.170 0.331 -0.767 -1.893 0.543 RESID 31 (H): -0.654 -0.220 -1.226 -0.344 -3.164 0.179 RESID 32 (R): -0.386 -0.247 -0.755 -0.824 -3.028 0.402 RESID 33 (G): 2.124 ----- -1.346 -0.834 ----- 0.395 RESID 34 (T): 0.160 0.205 -1.281 -2.090 0.232 0.070 RESID 35 (I): 3.056 0.006 -1.015 -1.183 -1.229 0.505 RESID 36 (I): -3.748 0.211 -0.250 -1.207 -0.490 -0.540 RESID 37 (E): 1.464 0.001 -1.557 -1.514 -0.027 0.423 RESID 38 (R): -0.883 -0.035 -1.314 -1.214 0.263 0.626 RESID 39 (G): -3.907 ----- -0.714 0.497 ----- -0.944 RESID 40 (C): -1.613 0.435 -2.110 -3.853 15.929 0.032 RESID 41 (G): -1.930 ----- -2.303 -2.000 ----- 0.148 RESID 42 (C): -7.741 0.031 -2.998 -3.860 11.143 -0.486 RESID 43 (P): ----- -0.200 -1.621 -0.639 -1.758 ----- RESID 44 (K): -2.555 -0.262 1.016 -0.091 -1.661 -0.375 RESID 45 (V): -3.582 0.019 -0.336 -1.556 -0.377 0.054 RESID 46 (K): 1.596 -0.100 -2.268 -0.746 -0.331 -0.258 RESID 47 (P): ----- 0.079 -1.100 -1.180 -0.959 ----- RESID 48 (G): 0.898 ----- -1.046 -0.630 ----- 0.102 RESID 49 (V): -0.495 0.181 -1.068 -1.050 -0.396 -0.063 RESID 50 (N): 1.035 -0.320 -1.150 0.121 -1.549 -0.099 RESID 51 (L): 0.072 0.069 -0.522 -0.812 0.118 -0.012 RESID 52 (N): 2.485 0.165 -0.550 -0.775 0.058 0.793 RESID 53 (C): -0.356 -0.016 -3.364 -4.567 14.030 0.179 RESID 54 (C): -1.202 0.364 0.263 -4.023 14.345 0.273 RESID 55 (R): -3.419 0.217 -0.707 0.501 1.830 -0.048 RESID 56 (T): -2.104 0.030 -0.564 -0.423 -0.689 -0.262 RESID 57 (D): -4.417 0.113 -0.358 -1.282 -0.474 -0.277 RESID 58 (R): -3.838 -0.670 -2.251 -0.059 -1.341 0.617 RESID 59 (C): -0.062 -0.194 -2.764 -2.306 16.294 -0.133 RESID 60 (N): 0.580 0.037 -1.412 0.538 -0.612 0.455 DATA CS_STAT_INFO N RMS: 2.875 ppm Count: 55 Average Difference: 0.653 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 64 Average Difference: -0.047 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 59 Average Difference: 0.968 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 2.121 ppm Count: 59 Average Difference: 1.328 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 5.258 ppm Count: 54 Average Difference: -1.194 +/- 5.169 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 55 Average Difference: -0.139 +/- 0.402 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.541 4.194 RESID 2 (E): HA 5.038 5.038 5.167 -0.129 RESID 2 (E): C 174.236 174.236 175.561 -1.325 RESID 2 (E): CA 53.432 53.432 54.413 -0.981 RESID 2 (E): CB 30.992 30.992 32.799 -1.807 RESID 2 (E): H 8.870 8.870 8.266 0.604 RESID 3 (C): N 120.495 120.495 120.641 -0.146 RESID 3 (C): HA 5.051 5.051 5.082 -0.031 RESID 3 (C): C 174.727 174.727 174.696 0.031 RESID 3 (C): CA 50.417 50.417 57.696 -7.279 RESID 3 (C): CB 39.929 39.929 30.418 9.511 RESID 3 (C): H 8.664 8.664 8.941 -0.277 RESID 4 (H): N 120.439 120.439 124.726 -4.287 RESID 4 (H): HA 5.171 5.171 4.572 0.599 RESID 4 (H): C 175.445 175.445 175.396 0.049 RESID 4 (H): CA 57.135 57.135 57.847 -0.713 RESID 4 (H): CB 27.353 27.353 30.802 -3.449 RESID 4 (H): H 9.647 9.647 9.351 0.296 RESID 5 (N): N 116.539 116.539 119.481 -2.942 RESID 5 (N): HA 4.798 4.798 4.870 -0.072 RESID 5 (N): C 173.159 173.159 175.739 -2.580 RESID 5 (N): CA 51.110 51.110 52.239 -1.129 RESID 5 (N): CB 37.952 37.952 39.941 -1.988 RESID 5 (N): H 8.284 8.284 7.778 0.506 RESID 6 (Q): N 126.434 126.434 118.565 7.869 RESID 6 (Q): HA 4.508 4.508 4.265 0.243 RESID 6 (Q): C 173.856 173.856 175.426 -1.570 RESID 6 (Q): CA 54.973 54.973 56.248 -1.275 RESID 6 (Q): CB 25.850 25.850 29.230 -3.380 RESID 6 (Q): H 9.069 9.069 7.643 1.426 RESID 7 (Q): N 121.867 121.867 120.452 1.415 RESID 7 (Q): HA 4.735 4.735 5.010 -0.275 RESID 7 (Q): C 175.782 175.782 176.326 -0.544 RESID 7 (Q): CA 53.731 53.731 53.751 -0.020 RESID 7 (Q): CB 29.925 29.925 31.575 -1.650 RESID 7 (Q): H 8.393 8.393 8.306 0.087 RESID 8 (S): N 116.084 116.084 117.294 -1.210 RESID 8 (S): HA 3.836 3.836 3.904 -0.068 RESID 8 (S): C 173.893 173.893 175.768 -1.875 RESID 8 (S): CA 59.315 59.315 60.535 -1.220 RESID 8 (S): CB 61.573 61.573 62.282 -0.709 RESID 8 (S): H 9.651 9.651 9.071 0.580 RESID 9 (S): N 119.720 119.720 117.153 2.567 RESID 9 (S): HA 4.623 4.623 4.446 0.177 RESID 9 (S): C 173.119 173.119 174.865 -1.746 RESID 9 (S): CA 56.718 56.718 57.881 -1.163 RESID 9 (S): CB 61.958 61.958 63.190 -1.232 RESID 9 (S): H 8.253 8.253 8.435 -0.182 RESID 10 (Q): N 121.130 121.130 123.688 -2.558 RESID 10 (Q): HA 4.297 4.297 4.202 0.095 RESID 10 (Q): C 172.098 172.098 174.209 -2.111 RESID 10 (Q): CA 54.310 54.310 55.472 -1.162 RESID 10 (Q): CB 26.550 26.550 27.485 -0.935 RESID 10 (Q): H 8.038 8.038 7.706 0.332 RESID 11 (P): HA 4.529 4.529 4.421 0.108 RESID 11 (P): C 174.059 174.059 174.943 -0.884 RESID 11 (P): CA 60.718 60.718 62.356 -1.638 RESID 11 (P): CB 30.046 30.046 31.440 -1.394 RESID 12 (P): HA 3.775 3.775 4.337 -0.562 RESID 12 (P): C 175.895 175.895 176.070 -0.175 RESID 12 (P): CA 62.814 62.814 63.658 -0.844 RESID 12 (P): CB 31.256 31.256 32.155 -0.899 RESID 13 (T): N 113.795 113.795 116.991 -3.196 RESID 13 (T): HA 4.720 4.720 4.766 -0.046 RESID 13 (T): C 174.613 174.613 172.809 1.804 RESID 13 (T): CA 59.608 59.608 59.577 0.031 RESID 13 (T): CB 72.165 72.165 71.703 0.462 RESID 13 (T): H 7.918 7.918 8.205 -0.287 RESID 14 (T): N 113.678 113.678 109.991 3.687 RESID 14 (T): HA 4.996 4.996 4.848 0.148 RESID 14 (T): C 172.085 172.085 172.833 -0.748 RESID 14 (T): CA 59.268 59.268 60.205 -0.937 RESID 14 (T): CB 71.359 71.359 71.732 -0.373 RESID 14 (T): H 8.612 8.612 8.226 0.386 RESID 15 (K): N 118.848 118.848 119.719 -0.871 RESID 15 (K): HA 4.623 4.623 4.708 -0.085 RESID 15 (K): C 173.408 173.408 174.812 -1.404 RESID 15 (K): CA 53.470 53.470 55.188 -1.718 RESID 15 (K): CB 35.389 35.389 35.819 -0.430 RESID 15 (K): H 8.719 8.719 8.723 -0.004 RESID 16 (T): N 119.522 119.522 118.825 0.697 RESID 16 (T): HA 4.466 4.466 4.591 -0.125 RESID 16 (T): C 173.947 173.947 174.923 -0.976 RESID 16 (T): CA 62.004 62.004 63.181 -1.177 RESID 16 (T): CB 68.162 68.162 69.268 -1.106 RESID 16 (T): H 8.568 8.568 8.288 0.280 RESID 17 (C): N 126.659 126.659 125.735 0.924 RESID 17 (C): HA 4.801 4.801 4.586 0.215 RESID 17 (C): C 174.293 174.293 175.340 -1.047 RESID 17 (C): CA 52.113 52.113 58.185 -6.072 RESID 17 (C): CB 38.548 38.548 26.044 12.504 RESID 17 (C): H 8.806 8.806 8.406 0.400 RESID 18 (S): N 120.410 120.410 120.773 -0.363 RESID 18 (S): HA 4.478 4.478 4.533 -0.055 RESID 18 (S): C 174.252 174.252 175.306 -1.054 RESID 18 (S): CA 57.546 57.546 58.373 -0.827 RESID 18 (S): CB 61.955 61.955 63.980 -2.025 RESID 18 (S): H 8.896 8.896 8.591 0.305 RESID 19 (G): N 112.665 112.665 114.093 -1.428 RESID 19 (G): C 173.293 173.293 173.825 -0.532 RESID 19 (G): CA 44.670 44.670 45.640 -0.970 RESID 19 (G): H 8.571 8.571 8.842 -0.271 RESID 20 (E): N 118.512 118.512 119.305 -0.793 RESID 20 (E): HA 4.568 4.568 4.645 -0.077 RESID 20 (E): C 175.322 175.322 175.305 0.017 RESID 20 (E): CA 55.447 55.447 54.936 0.511 RESID 20 (E): CB 30.258 30.258 31.609 -1.351 RESID 20 (E): H 7.771 7.771 7.999 -0.228 RESID 21 (T): N 110.032 110.032 108.812 1.220 RESID 21 (T): HA 4.368 4.368 4.459 -0.091 RESID 21 (T): C 173.117 173.117 173.073 0.044 RESID 21 (T): CA 60.519 60.519 61.359 -0.841 RESID 21 (T): CB 68.968 68.968 69.731 -0.763 RESID 21 (T): H 8.675 8.675 8.309 0.366 RESID 22 (N): N 119.136 119.136 118.841 0.295 RESID 22 (N): HA 5.456 5.456 5.375 0.081 RESID 22 (N): C 173.107 173.107 173.303 -0.196 RESID 22 (N): CA 51.367 51.367 52.346 -0.979 RESID 22 (N): CB 43.937 43.937 42.669 1.268 RESID 22 (N): H 7.818 7.818 7.844 -0.026 RESID 23 (C): N 116.239 116.239 118.105 -1.866 RESID 23 (C): HA 5.612 5.612 4.973 0.639 RESID 23 (C): C 174.106 174.106 173.792 0.314 RESID 23 (C): CA 51.759 51.759 58.761 -7.002 RESID 23 (C): CB 38.731 38.731 28.790 9.941 RESID 23 (C): H 9.265 9.265 9.053 0.212 RESID 24 (Y): N 113.685 113.685 119.503 -5.818 RESID 24 (Y): HA 6.220 6.220 5.907 0.313 RESID 24 (Y): C 174.535 174.535 173.761 0.774 RESID 24 (Y): CA 55.456 55.456 54.961 0.496 RESID 24 (Y): CB 41.038 41.038 42.011 -0.973 RESID 24 (Y): H 8.741 8.741 8.834 -0.093 RESID 25 (K): N 125.693 125.693 122.574 3.119 RESID 25 (K): HA 5.087 5.087 4.627 0.460 RESID 25 (K): C 172.539 172.539 175.149 -2.610 RESID 25 (K): CA 55.316 55.316 56.015 -0.699 RESID 25 (K): CB 36.420 36.420 35.329 1.091 RESID 25 (K): H 9.104 9.104 8.762 0.342 RESID 26 (K): N 129.854 129.854 128.211 1.643 RESID 26 (K): HA 5.899 5.899 5.845 0.054 RESID 26 (K): C 173.815 173.815 175.986 -2.171 RESID 26 (K): CA 53.381 53.381 54.705 -1.324 RESID 26 (K): CB 37.099 37.099 35.360 1.739 RESID 26 (K): H 9.982 9.982 9.091 0.891 RESID 27 (W): N 123.412 123.412 121.676 1.736 RESID 27 (W): HA 6.212 6.212 5.747 0.465 RESID 27 (W): C 172.810 172.810 173.634 -0.824 RESID 27 (W): CA 56.267 56.267 56.822 -0.555 RESID 27 (W): CB 33.374 33.374 32.607 0.767 RESID 27 (W): H 9.119 9.119 8.646 0.473 RESID 28 (W): N 120.984 120.984 120.881 0.103 RESID 28 (W): HA 5.017 5.017 5.127 -0.110 RESID 28 (W): C 171.959 171.959 173.767 -1.808 RESID 28 (W): CA 56.106 56.106 56.530 -0.424 RESID 28 (W): CB 30.758 30.758 31.481 -0.723 RESID 28 (W): H 8.679 8.679 8.844 -0.165 RESID 29 (S): N 113.876 113.876 115.716 -1.840 RESID 29 (S): HA 5.246 5.246 4.513 0.733 RESID 29 (S): C 173.021 173.021 173.908 -0.887 RESID 29 (S): CA 56.493 56.493 57.364 -0.871 RESID 29 (S): CB 64.345 64.345 64.576 -0.231 RESID 29 (S): H 8.552 8.552 8.564 -0.012 RESID 30 (D): N 125.122 125.122 122.232 2.890 RESID 30 (D): HA 4.825 4.825 4.791 0.034 RESID 30 (D): C 175.923 175.923 175.206 0.717 RESID 30 (D): CA 52.176 52.176 53.376 -1.200 RESID 30 (D): CB 41.496 41.496 43.428 -1.932 RESID 30 (D): H 8.596 8.596 7.873 0.723 RESID 31 (H): N 117.632 117.632 117.992 -0.360 RESID 31 (H): HA 4.386 4.386 4.557 -0.171 RESID 31 (H): C 174.685 174.685 175.803 -1.118 RESID 31 (H): CA 57.535 57.535 57.307 0.228 RESID 31 (H): CB 27.086 27.086 30.212 -3.126 RESID 31 (H): H 8.772 8.772 8.209 0.563 RESID 32 (R): N 117.896 117.896 118.414 -0.518 RESID 32 (R): HA 4.202 4.202 4.535 -0.333 RESID 32 (R): C 175.318 175.318 176.191 -0.873 RESID 32 (R): CA 55.834 55.834 56.595 -0.761 RESID 32 (R): CB 29.508 29.508 32.425 -2.917 RESID 32 (R): H 8.678 8.678 8.325 0.353 RESID 33 (G): N 108.623 108.623 106.602 2.021 RESID 33 (G): C 171.412 171.412 172.485 -1.073 RESID 33 (G): CA 43.657 43.657 44.578 -0.921 RESID 33 (G): H 7.904 7.904 7.460 0.444 RESID 34 (T): N 117.635 117.635 117.436 0.199 RESID 34 (T): HA 4.623 4.623 4.396 0.227 RESID 34 (T): C 172.818 172.818 173.949 -1.131 RESID 34 (T): CA 61.783 61.783 63.180 -1.397 RESID 34 (T): CB 69.196 69.196 69.357 -0.161 RESID 34 (T): H 8.322 8.322 8.193 0.129 RESID 35 (I): N 131.385 131.385 127.987 3.398 RESID 35 (I): HA 3.877 3.877 3.800 0.077 RESID 35 (I): C 173.094 173.094 174.199 -1.105 RESID 35 (I): CA 59.088 59.088 60.402 -1.314 RESID 35 (I): CB 37.467 37.467 38.308 -0.841 RESID 35 (I): H 8.643 8.643 8.105 0.538 RESID 36 (I): N 121.317 121.317 126.910 -5.593 RESID 36 (I): HA 5.131 5.131 4.761 0.370 RESID 36 (I): C 174.646 174.646 175.146 -0.500 RESID 36 (I): CA 58.817 58.817 60.133 -1.316 RESID 36 (I): CB 40.952 40.952 40.431 0.521 RESID 36 (I): H 7.462 7.462 8.074 -0.612 RESID 37 (E): N 128.954 128.954 127.707 1.247 RESID 37 (E): HA 4.897 4.897 4.881 0.016 RESID 37 (E): C 173.236 173.236 175.086 -1.850 RESID 37 (E): CA 53.724 53.724 55.588 -1.864 RESID 37 (E): CB 33.639 33.639 33.138 0.501 RESID 37 (E): H 9.888 9.888 9.316 0.572 RESID 38 (R): N 123.859 123.859 123.665 0.194 RESID 38 (R): HA 4.835 4.835 4.443 0.392 RESID 38 (R): C 174.209 174.209 175.186 -0.977 RESID 38 (R): CA 52.930 52.930 54.105 -1.175 RESID 38 (R): CB 33.980 33.980 34.047 -0.068 RESID 38 (R): H 8.661 8.661 8.166 0.495 RESID 39 (G): N 104.392 104.392 107.245 -2.853 RESID 39 (G): C 171.159 171.159 171.854 -0.695 RESID 39 (G): CA 45.442 45.442 44.930 0.512 RESID 39 (G): H 6.267 6.267 6.856 -0.589 RESID 40 (C): N 118.836 118.836 121.576 -2.740 RESID 40 (C): HA 5.185 5.185 4.724 0.461 RESID 40 (C): C 174.093 174.093 175.768 -1.675 RESID 40 (C): CA 55.413 55.413 59.365 -3.952 RESID 40 (C): CB 43.610 43.610 27.122 16.488 RESID 40 (C): H 8.693 8.693 8.723 -0.030 RESID 41 (G): N 111.168 111.168 112.875 -1.707 RESID 41 (G): C 169.975 169.975 172.213 -2.238 RESID 41 (G): CA 43.139 43.139 44.976 -1.837 RESID 41 (G): H 9.237 9.237 8.933 0.304 RESID 42 (C): N 113.121 113.121 122.744 -9.623 RESID 42 (C): HA 5.069 5.069 5.033 0.036 RESID 42 (C): C 170.387 170.387 172.780 -2.393 RESID 42 (C): CA 52.343 52.343 56.243 -3.900 RESID 42 (C): CB 36.986 36.986 26.757 10.229 RESID 42 (C): H 8.058 8.058 8.554 -0.496 RESID 43 (P): HA 4.255 4.255 4.488 -0.233 RESID 43 (P): C 173.571 173.571 175.481 -1.910 RESID 43 (P): CA 61.477 61.477 62.296 -0.819 RESID 43 (P): CB 31.517 31.517 32.463 -0.946 RESID 44 (K): N 116.977 116.977 119.766 -2.789 RESID 44 (K): HA 4.159 4.159 4.513 -0.354 RESID 44 (K): C 176.592 176.592 176.477 0.115 RESID 44 (K): CA 55.063 55.063 55.456 -0.393 RESID 44 (K): CB 31.648 31.648 33.743 -2.095 RESID 44 (K): H 7.767 7.767 8.137 -0.370 RESID 45 (V): N 116.938 116.938 118.933 -1.995 RESID 45 (V): HA 4.406 4.406 4.253 0.153 RESID 45 (V): C 174.435 174.435 175.554 -1.119 RESID 45 (V): CA 58.381 58.381 60.388 -2.007 RESID 45 (V): CB 34.085 34.085 33.222 0.863 RESID 45 (V): H 8.127 8.127 8.141 -0.014 RESID 46 (K): N 122.896 122.896 121.659 1.237 RESID 46 (K): HA 4.396 4.396 4.533 -0.137 RESID 46 (K): C 172.594 172.594 174.798 -2.204 RESID 46 (K): CA 53.383 53.383 54.037 -0.654 RESID 46 (K): CB 31.283 31.283 31.591 -0.308 RESID 46 (K): H 7.863 7.863 8.172 -0.309 RESID 47 (P): HA 4.239 4.239 4.144 0.095 RESID 47 (P): C 176.608 176.608 177.608 -1.000 RESID 47 (P): CA 63.159 63.159 64.212 -1.052 RESID 47 (P): CB 30.650 30.650 31.650 -1.000 RESID 48 (G): N 112.179 112.179 111.213 0.966 RESID 48 (G): C 172.916 172.916 173.942 -1.026 RESID 48 (G): CA 44.122 44.122 44.732 -0.610 RESID 48 (G): H 8.585 8.585 8.467 0.118 RESID 49 (V): N 121.312 121.312 121.860 -0.548 RESID 49 (V): HA 4.036 4.036 3.840 0.196 RESID 49 (V): C 173.875 173.875 174.880 -1.005 RESID 49 (V): CA 61.147 61.147 62.137 -0.990 RESID 49 (V): CB 31.780 31.780 32.072 -0.292 RESID 49 (V): H 7.545 7.545 7.570 -0.025 RESID 50 (N): N 124.651 124.651 123.733 0.918 RESID 50 (N): HA 4.275 4.275 4.581 -0.306 RESID 50 (N): C 171.865 171.865 172.919 -1.054 RESID 50 (N): CA 52.193 52.193 52.081 0.112 RESID 50 (N): CB 37.780 37.780 39.324 -1.544 RESID 50 (N): H 8.216 8.216 8.331 -0.115 RESID 51 (L): N 122.116 122.116 122.572 -0.456 RESID 51 (L): HA 5.213 5.213 5.289 -0.076 RESID 51 (L): C 174.585 174.585 175.150 -0.565 RESID 51 (L): CA 53.287 53.287 53.755 -0.468 RESID 51 (L): CB 46.262 46.262 45.811 0.451 RESID 51 (L): H 8.096 8.096 8.174 -0.078 RESID 52 (N): N 124.854 124.854 122.747 2.107 RESID 52 (N): HA 5.166 5.166 5.006 0.160 RESID 52 (N): C 173.251 173.251 173.435 -0.184 RESID 52 (N): CA 51.886 51.886 52.412 -0.526 RESID 52 (N): CB 41.606 41.606 41.394 0.212 RESID 52 (N): H 9.387 9.387 8.668 0.719 RESID 53 (C): N 122.521 122.521 122.939 -0.418 RESID 53 (C): HA 5.847 5.847 5.879 -0.032 RESID 53 (C): C 171.442 171.442 174.766 -3.324 RESID 53 (C): CA 52.930 52.930 57.643 -4.713 RESID 53 (C): CB 42.537 42.537 28.597 13.940 RESID 53 (C): H 8.933 8.933 8.785 0.148 RESID 54 (C): N 120.045 120.045 120.585 -0.540 RESID 54 (C): HA 5.202 5.202 4.825 0.377 RESID 54 (C): C 173.402 173.402 173.176 0.226 RESID 54 (C): CA 53.439 53.439 57.397 -3.958 RESID 54 (C): CB 45.084 45.084 30.840 14.244 RESID 54 (C): H 9.383 9.383 9.090 0.293 RESID 55 (R): N 118.394 118.394 121.665 -3.271 RESID 55 (R): HA 5.002 5.002 4.829 0.173 RESID 55 (R): C 174.778 174.778 175.340 -0.562 RESID 55 (R): CA 56.073 56.073 55.609 0.464 RESID 55 (R): CB 31.457 31.457 30.026 1.431 RESID 55 (R): H 8.786 8.786 8.813 -0.027 RESID 56 (T): N 110.430 110.430 112.464 -2.034 RESID 56 (T): HA 4.690 4.690 4.593 0.097 RESID 56 (T): C 172.583 172.583 173.160 -0.577 RESID 56 (T): CA 59.078 59.078 59.875 -0.797 RESID 56 (T): CB 70.956 70.956 71.434 -0.478 RESID 56 (T): H 7.421 7.421 7.676 -0.255 RESID 57 (D): N 119.012 119.012 123.536 -4.524 RESID 57 (D): HA 4.669 4.669 4.553 0.116 RESID 57 (D): C 176.660 176.660 177.044 -0.384 RESID 57 (D): CA 54.956 54.956 56.086 -1.130 RESID 57 (D): CB 40.615 40.615 41.112 -0.497 RESID 57 (D): H 8.227 8.227 8.434 -0.207 RESID 58 (R): N 112.926 112.926 116.788 -3.862 RESID 58 (R): HA 3.243 3.243 3.915 -0.672 RESID 58 (R): C 174.617 174.617 177.104 -2.487 RESID 58 (R): CA 57.402 57.402 57.473 -0.071 RESID 58 (R): CB 25.671 25.671 27.038 -1.367 RESID 58 (R): H 9.491 9.491 8.842 0.649 RESID 59 (C): N 113.341 113.341 113.954 -0.613 RESID 59 (C): HA 4.456 4.456 4.548 -0.092 RESID 59 (C): C 173.236 173.236 175.701 -2.465 RESID 59 (C): CA 56.422 56.422 58.900 -2.478 RESID 59 (C): CB 44.321 44.321 27.554 16.767 RESID 59 (C): H 7.797 7.797 8.002 -0.205 RESID 60 (N): N 121.757 121.757 120.661 1.096 RESID 60 (N): HA 4.724 4.724 4.658 0.066 RESID 60 (N): C 172.744 172.744 174.179 -1.435 RESID 60 (N): CA 52.040 52.040 51.929 0.111 RESID 60 (N): CB 36.021 36.021 36.781 -0.760 RESID 60 (N): H 9.079 9.079 8.610 0.469 N HA C CA CB H RESID 3 (C): -0.146 -0.031 0.031 -7.279 9.511 -0.277 RESID 4 (H): -4.287 0.599 0.049 -0.713 -3.449 0.296 RESID 5 (N): -2.942 -0.072 -2.580 -1.129 -1.988 0.506 RESID 6 (Q): 7.869 0.243 -1.570 -1.275 -3.380 1.426 RESID 7 (Q): 1.415 -0.275 -0.544 -0.020 -1.650 0.087 RESID 8 (S): -1.210 -0.068 -1.875 -1.220 -0.709 0.580 RESID 9 (S): 2.567 0.177 -1.746 -1.163 -1.232 -0.182 RESID 10 (Q): -2.558 0.095 -2.111 -1.162 -0.935 0.332 RESID 11 (P): ----- 0.108 -0.884 -1.638 -1.394 ----- RESID 12 (P): ----- -0.562 -0.175 -0.844 -0.899 ----- RESID 13 (T): -3.196 -0.046 1.804 0.031 0.462 -0.287 RESID 14 (T): 3.687 0.148 -0.748 -0.937 -0.373 0.386 RESID 15 (K): -0.871 -0.085 -1.404 -1.718 -0.430 -0.004 RESID 16 (T): 0.697 -0.125 -0.976 -1.177 -1.106 0.280 RESID 17 (C): 0.924 0.215 -1.047 -6.072 12.504 0.400 RESID 18 (S): -0.363 -0.055 -1.054 -0.827 -2.025 0.305 RESID 19 (G): -1.428 ----- -0.532 -0.970 ----- -0.271 RESID 20 (E): -0.793 -0.077 0.017 0.511 -1.351 -0.228 RESID 21 (T): 1.220 -0.091 0.044 -0.841 -0.763 0.366 RESID 22 (N): 0.295 0.081 -0.196 -0.979 1.268 -0.026 RESID 23 (C): -1.866 0.639 0.314 -7.002 9.941 0.212 RESID 24 (Y): -5.818 0.313 0.774 0.496 -0.973 -0.093 RESID 25 (K): 3.119 0.460 -2.610 -0.699 1.091 0.342 RESID 26 (K): 1.643 0.054 -2.171 -1.324 1.739 0.891 RESID 27 (W): 1.736 0.465 -0.824 -0.555 0.767 0.473 RESID 28 (W): 0.103 -0.110 -1.808 -0.424 -0.723 -0.165 RESID 29 (S): -1.840 0.733 -0.887 -0.871 -0.231 -0.012 RESID 30 (D): 2.890 0.034 0.717 -1.200 -1.932 0.723 RESID 31 (H): -0.360 -0.171 -1.118 0.228 -3.126 0.563 RESID 32 (R): -0.518 -0.333 -0.873 -0.761 -2.917 0.353 RESID 33 (G): 2.021 ----- -1.073 -0.921 ----- 0.444 RESID 34 (T): 0.199 0.227 -1.131 -1.397 -0.161 0.129 RESID 35 (I): 3.398 0.077 -1.105 -1.314 -0.841 0.538 RESID 36 (I): -5.593 0.370 -0.500 -1.316 0.521 -0.612 RESID 37 (E): 1.247 0.016 -1.850 -1.864 0.501 0.572 RESID 38 (R): 0.194 0.392 -0.977 -1.175 -0.068 0.495 RESID 39 (G): -2.853 ----- -0.695 0.512 ----- -0.589 RESID 40 (C): -2.740 0.461 -1.675 -3.952 16.488 -0.030 RESID 41 (G): -1.707 ----- -2.238 -1.837 ----- 0.304 RESID 42 (C): -9.623 0.036 -2.393 -3.900 10.229 -0.496 RESID 43 (P): ----- -0.233 -1.910 -0.819 -0.946 ----- RESID 44 (K): -2.789 -0.354 0.115 -0.393 -2.095 -0.370 RESID 45 (V): -1.995 0.153 -1.119 -2.007 0.863 -0.014 RESID 46 (K): 1.237 -0.137 -2.204 -0.654 -0.308 -0.309 RESID 47 (P): ----- 0.095 -1.000 -1.052 -1.000 ----- RESID 48 (G): 0.966 ----- -1.026 -0.610 ----- 0.118 RESID 49 (V): -0.548 0.196 -1.005 -0.990 -0.292 -0.025 RESID 50 (N): 0.918 -0.306 -1.054 0.112 -1.544 -0.115 RESID 51 (L): -0.456 -0.076 -0.565 -0.468 0.451 -0.078 RESID 52 (N): 2.107 0.160 -0.184 -0.526 0.212 0.719 RESID 53 (C): -0.418 -0.032 -3.324 -4.713 13.940 0.148 RESID 54 (C): -0.540 0.377 0.226 -3.958 14.244 0.293 RESID 55 (R): -3.271 0.173 -0.562 0.464 1.431 -0.027 RESID 56 (T): -2.034 0.097 -0.577 -0.797 -0.478 -0.255 RESID 57 (D): -4.524 0.116 -0.384 -1.130 -0.497 -0.207 RESID 58 (R): -3.862 -0.672 -2.487 -0.071 -1.367 0.649 RESID 59 (C): -0.613 -0.092 -2.465 -2.478 16.767 -0.205 RESID 60 (N): 1.096 0.066 -1.435 0.111 -0.760 0.469 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 55 Average Difference: 0.473 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 64 Average Difference: -0.063 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.394 ppm Count: 59 Average Difference: 1.015 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 2.121 ppm Count: 59 Average Difference: 1.350 +/- 1.650 ppm DATA CS_STAT_INFO CB RMS: 5.259 ppm Count: 54 Average Difference: -1.281 +/- 5.149 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 55 Average Difference: -0.166 +/- 0.399 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.271 4.464 RESID 2 (E): HA 5.038 5.038 5.161 -0.123 RESID 2 (E): C 174.236 174.236 175.514 -1.278 RESID 2 (E): CA 53.432 53.432 54.250 -0.818 RESID 2 (E): CB 30.992 30.992 32.714 -1.722 RESID 2 (E): H 8.870 8.870 8.277 0.593 RESID 3 (C): N 120.495 120.495 120.727 -0.232 RESID 3 (C): HA 5.051 5.051 5.085 -0.034 RESID 3 (C): C 174.727 174.727 174.818 -0.091 RESID 3 (C): CA 50.417 50.417 57.797 -7.380 RESID 3 (C): CB 39.929 39.929 30.405 9.524 RESID 3 (C): H 8.664 8.664 8.936 -0.272 RESID 4 (H): N 120.439 120.439 124.639 -4.200 RESID 4 (H): HA 5.171 5.171 4.729 0.442 RESID 4 (H): C 175.445 175.445 175.653 -0.208 RESID 4 (H): CA 57.135 57.135 57.859 -0.724 RESID 4 (H): CB 27.353 27.353 30.688 -3.335 RESID 4 (H): H 9.647 9.647 9.418 0.229 RESID 5 (N): N 116.539 116.539 119.429 -2.890 RESID 5 (N): HA 4.798 4.798 4.875 -0.077 RESID 5 (N): C 173.159 173.159 175.538 -2.379 RESID 5 (N): CA 51.110 51.110 52.236 -1.126 RESID 5 (N): CB 37.952 37.952 40.137 -2.185 RESID 5 (N): H 8.284 8.284 8.108 0.176 RESID 6 (Q): N 126.434 126.434 120.249 6.185 RESID 6 (Q): HA 4.508 4.508 4.261 0.247 RESID 6 (Q): C 173.856 173.856 174.803 -0.947 RESID 6 (Q): CA 54.973 54.973 56.508 -1.535 RESID 6 (Q): CB 25.850 25.850 29.147 -3.297 RESID 6 (Q): H 9.069 9.069 7.885 1.184 RESID 7 (Q): N 121.867 121.867 124.402 -2.535 RESID 7 (Q): HA 4.735 4.735 5.158 -0.423 RESID 7 (Q): C 175.782 175.782 176.269 -0.487 RESID 7 (Q): CA 53.731 53.731 54.522 -0.791 RESID 7 (Q): CB 29.925 29.925 31.828 -1.903 RESID 7 (Q): H 8.393 8.393 8.321 0.072 RESID 8 (S): N 116.084 116.084 119.691 -3.607 RESID 8 (S): HA 3.836 3.836 4.045 -0.209 RESID 8 (S): C 173.893 173.893 174.563 -0.670 RESID 8 (S): CA 59.315 59.315 60.121 -0.806 RESID 8 (S): CB 61.573 61.573 62.107 -0.534 RESID 8 (S): H 9.651 9.651 9.260 0.391 RESID 9 (S): N 119.720 119.720 119.338 0.382 RESID 9 (S): HA 4.623 4.623 4.634 -0.011 RESID 9 (S): C 173.119 173.119 174.377 -1.258 RESID 9 (S): CA 56.718 56.718 58.193 -1.475 RESID 9 (S): CB 61.958 61.958 63.188 -1.230 RESID 9 (S): H 8.253 8.253 8.446 -0.193 RESID 10 (Q): N 121.130 121.130 122.781 -1.651 RESID 10 (Q): HA 4.297 4.297 4.345 -0.048 RESID 10 (Q): C 172.098 172.098 173.674 -1.576 RESID 10 (Q): CA 54.310 54.310 54.516 -0.206 RESID 10 (Q): CB 26.550 26.550 28.290 -1.740 RESID 10 (Q): H 8.038 8.038 7.794 0.244 RESID 11 (P): HA 4.529 4.529 4.435 0.094 RESID 11 (P): C 174.059 174.059 174.912 -0.853 RESID 11 (P): CA 60.718 60.718 62.291 -1.573 RESID 11 (P): CB 30.046 30.046 31.303 -1.257 RESID 12 (P): HA 3.775 3.775 4.410 -0.635 RESID 12 (P): C 175.895 175.895 176.208 -0.313 RESID 12 (P): CA 62.814 62.814 63.616 -0.802 RESID 12 (P): CB 31.256 31.256 32.214 -0.958 RESID 13 (T): N 113.795 113.795 114.448 -0.653 RESID 13 (T): HA 4.720 4.720 4.522 0.198 RESID 13 (T): C 174.613 174.613 172.988 1.625 RESID 13 (T): CA 59.608 59.608 60.018 -0.410 RESID 13 (T): CB 72.165 72.165 72.087 0.078 RESID 13 (T): H 7.918 7.918 8.012 -0.094 RESID 14 (T): N 113.678 113.678 109.261 4.417 RESID 14 (T): HA 4.996 4.996 4.784 0.212 RESID 14 (T): C 172.085 172.085 172.890 -0.805 RESID 14 (T): CA 59.268 59.268 60.280 -1.012 RESID 14 (T): CB 71.359 71.359 71.757 -0.398 RESID 14 (T): H 8.612 8.612 8.193 0.419 RESID 15 (K): N 118.848 118.848 119.340 -0.492 RESID 15 (K): HA 4.623 4.623 4.693 -0.070 RESID 15 (K): C 173.408 173.408 174.505 -1.097 RESID 15 (K): CA 53.470 53.470 54.721 -1.251 RESID 15 (K): CB 35.389 35.389 35.487 -0.098 RESID 15 (K): H 8.719 8.719 8.741 -0.022 RESID 16 (T): N 119.522 119.522 118.664 0.858 RESID 16 (T): HA 4.466 4.466 4.633 -0.167 RESID 16 (T): C 173.947 173.947 175.053 -1.106 RESID 16 (T): CA 62.004 62.004 62.219 -0.215 RESID 16 (T): CB 68.162 68.162 69.023 -0.861 RESID 16 (T): H 8.568 8.568 8.340 0.228 RESID 17 (C): N 126.659 126.659 126.733 -0.074 RESID 17 (C): HA 4.801 4.801 4.623 0.178 RESID 17 (C): C 174.293 174.293 174.957 -0.664 RESID 17 (C): CA 52.113 52.113 58.050 -5.936 RESID 17 (C): CB 38.548 38.548 26.482 12.066 RESID 17 (C): H 8.806 8.806 8.437 0.369 RESID 18 (S): N 120.410 120.410 121.034 -0.624 RESID 18 (S): HA 4.478 4.478 4.521 -0.043 RESID 18 (S): C 174.252 174.252 175.445 -1.193 RESID 18 (S): CA 57.546 57.546 58.320 -0.774 RESID 18 (S): CB 61.955 61.955 63.576 -1.621 RESID 18 (S): H 8.896 8.896 8.440 0.456 RESID 19 (G): N 112.665 112.665 114.548 -1.883 RESID 19 (G): C 173.293 173.293 173.526 -0.233 RESID 19 (G): CA 44.670 44.670 45.374 -0.704 RESID 19 (G): H 8.571 8.571 8.726 -0.155 RESID 20 (E): N 118.512 118.512 119.079 -0.567 RESID 20 (E): HA 4.568 4.568 4.661 -0.093 RESID 20 (E): C 175.322 175.322 174.808 0.514 RESID 20 (E): CA 55.447 55.447 55.005 0.442 RESID 20 (E): CB 30.258 30.258 31.791 -1.532 RESID 20 (E): H 7.771 7.771 7.984 -0.213 RESID 21 (T): N 110.032 110.032 109.419 0.613 RESID 21 (T): HA 4.368 4.368 4.438 -0.070 RESID 21 (T): C 173.117 173.117 173.022 0.095 RESID 21 (T): CA 60.519 60.519 61.435 -0.916 RESID 21 (T): CB 68.968 68.968 69.759 -0.791 RESID 21 (T): H 8.675 8.675 8.328 0.347 RESID 22 (N): N 119.136 119.136 118.191 0.945 RESID 22 (N): HA 5.456 5.456 5.335 0.121 RESID 22 (N): C 173.107 173.107 173.259 -0.152 RESID 22 (N): CA 51.367 51.367 52.364 -0.997 RESID 22 (N): CB 43.937 43.937 42.875 1.062 RESID 22 (N): H 7.818 7.818 7.820 -0.002 RESID 23 (C): N 116.239 116.239 118.045 -1.806 RESID 23 (C): HA 5.612 5.612 4.979 0.633 RESID 23 (C): C 174.106 174.106 173.960 0.146 RESID 23 (C): CA 51.759 51.759 58.690 -6.931 RESID 23 (C): CB 38.731 38.731 28.715 10.017 RESID 23 (C): H 9.265 9.265 9.063 0.202 RESID 24 (Y): N 113.685 113.685 119.680 -5.995 RESID 24 (Y): HA 6.220 6.220 5.868 0.352 RESID 24 (Y): C 174.535 174.535 173.836 0.699 RESID 24 (Y): CA 55.456 55.456 54.959 0.497 RESID 24 (Y): CB 41.038 41.038 41.873 -0.835 RESID 24 (Y): H 8.741 8.741 8.823 -0.082 RESID 25 (K): N 125.693 125.693 122.539 3.154 RESID 25 (K): HA 5.087 5.087 4.628 0.459 RESID 25 (K): C 172.539 172.539 174.852 -2.313 RESID 25 (K): CA 55.316 55.316 55.798 -0.482 RESID 25 (K): CB 36.420 36.420 35.702 0.718 RESID 25 (K): H 9.104 9.104 8.830 0.274 RESID 26 (K): N 129.854 129.854 129.669 0.185 RESID 26 (K): HA 5.899 5.899 5.824 0.075 RESID 26 (K): C 173.815 173.815 175.494 -1.679 RESID 26 (K): CA 53.381 53.381 54.681 -1.300 RESID 26 (K): CB 37.099 37.099 36.540 0.559 RESID 26 (K): H 9.982 9.982 8.945 1.037 RESID 27 (W): N 123.412 123.412 124.185 -0.773 RESID 27 (W): HA 6.212 6.212 5.701 0.511 RESID 27 (W): C 172.810 172.810 173.643 -0.833 RESID 27 (W): CA 56.267 56.267 56.542 -0.275 RESID 27 (W): CB 33.374 33.374 31.836 1.538 RESID 27 (W): H 9.119 9.119 8.525 0.594 RESID 28 (W): N 120.984 120.984 121.122 -0.138 RESID 28 (W): HA 5.017 5.017 5.152 -0.135 RESID 28 (W): C 171.959 171.959 173.651 -1.692 RESID 28 (W): CA 56.106 56.106 56.342 -0.236 RESID 28 (W): CB 30.758 30.758 31.254 -0.496 RESID 28 (W): H 8.679 8.679 8.809 -0.130 RESID 29 (S): N 113.876 113.876 115.513 -1.637 RESID 29 (S): HA 5.246 5.246 4.471 0.775 RESID 29 (S): C 173.021 173.021 173.641 -0.620 RESID 29 (S): CA 56.493 56.493 57.107 -0.614 RESID 29 (S): CB 64.345 64.345 63.892 0.453 RESID 29 (S): H 8.552 8.552 8.606 -0.054 RESID 30 (D): N 125.122 125.122 121.486 3.636 RESID 30 (D): HA 4.825 4.825 4.678 0.147 RESID 30 (D): C 175.923 175.923 175.426 0.497 RESID 30 (D): CA 52.176 52.176 52.946 -0.770 RESID 30 (D): CB 41.496 41.496 43.442 -1.946 RESID 30 (D): H 8.596 8.596 7.981 0.615 RESID 31 (H): N 117.632 117.632 117.227 0.405 RESID 31 (H): HA 4.386 4.386 4.483 -0.097 RESID 31 (H): C 174.685 174.685 176.042 -1.357 RESID 31 (H): CA 57.535 57.535 58.029 -0.494 RESID 31 (H): CB 27.086 27.086 30.252 -3.166 RESID 31 (H): H 8.772 8.772 8.245 0.527 RESID 32 (R): N 117.896 117.896 119.449 -1.553 RESID 32 (R): HA 4.202 4.202 4.498 -0.296 RESID 32 (R): C 175.318 175.318 175.842 -0.524 RESID 32 (R): CA 55.834 55.834 56.157 -0.323 RESID 32 (R): CB 29.508 29.508 32.052 -2.544 RESID 32 (R): H 8.678 8.678 8.033 0.645 RESID 33 (G): N 108.623 108.623 105.096 3.527 RESID 33 (G): C 171.412 171.412 172.907 -1.495 RESID 33 (G): CA 43.657 43.657 44.737 -1.080 RESID 33 (G): H 7.904 7.904 7.425 0.479 RESID 34 (T): N 117.635 117.635 116.701 0.934 RESID 34 (T): HA 4.623 4.623 4.587 0.036 RESID 34 (T): C 172.818 172.818 174.278 -1.460 RESID 34 (T): CA 61.783 61.783 62.841 -1.058 RESID 34 (T): CB 69.196 69.196 68.724 0.472 RESID 34 (T): H 8.322 8.322 8.305 0.017 RESID 35 (I): N 131.385 131.385 127.622 3.763 RESID 35 (I): HA 3.877 3.877 3.827 0.050 RESID 35 (I): C 173.094 173.094 174.016 -0.922 RESID 35 (I): CA 59.088 59.088 60.495 -1.407 RESID 35 (I): CB 37.467 37.467 38.262 -0.795 RESID 35 (I): H 8.643 8.643 7.897 0.746 RESID 36 (I): N 121.317 121.317 125.639 -4.322 RESID 36 (I): HA 5.131 5.131 4.737 0.394 RESID 36 (I): C 174.646 174.646 174.793 -0.147 RESID 36 (I): CA 58.817 58.817 60.066 -1.249 RESID 36 (I): CB 40.952 40.952 40.469 0.483 RESID 36 (I): H 7.462 7.462 8.233 -0.771 RESID 37 (E): N 128.954 128.954 128.467 0.487 RESID 37 (E): HA 4.897 4.897 4.996 -0.099 RESID 37 (E): C 173.236 173.236 174.850 -1.614 RESID 37 (E): CA 53.724 53.724 55.149 -1.425 RESID 37 (E): CB 33.639 33.639 33.005 0.634 RESID 37 (E): H 9.888 9.888 9.341 0.547 RESID 38 (R): N 123.859 123.859 125.390 -1.531 RESID 38 (R): HA 4.835 4.835 4.318 0.517 RESID 38 (R): C 174.209 174.209 174.882 -0.673 RESID 38 (R): CA 52.930 52.930 54.179 -1.249 RESID 38 (R): CB 33.980 33.980 34.486 -0.506 RESID 38 (R): H 8.661 8.661 8.213 0.448 RESID 39 (G): N 104.392 104.392 106.807 -2.415 RESID 39 (G): C 171.159 171.159 171.862 -0.703 RESID 39 (G): CA 45.442 45.442 44.915 0.527 RESID 39 (G): H 6.267 6.267 6.616 -0.349 RESID 40 (C): N 118.836 118.836 120.558 -1.722 RESID 40 (C): HA 5.185 5.185 4.648 0.537 RESID 40 (C): C 174.093 174.093 176.270 -2.177 RESID 40 (C): CA 55.413 55.413 59.598 -4.185 RESID 40 (C): CB 43.610 43.610 26.865 16.745 RESID 40 (C): H 8.693 8.693 8.665 0.028 RESID 41 (G): N 111.168 111.168 113.155 -1.987 RESID 41 (G): C 169.975 169.975 172.251 -2.276 RESID 41 (G): CA 43.139 43.139 45.223 -2.084 RESID 41 (G): H 9.237 9.237 9.086 0.151 RESID 42 (C): N 113.121 113.121 121.025 -7.904 RESID 42 (C): HA 5.069 5.069 5.021 0.048 RESID 42 (C): C 170.387 170.387 173.224 -2.837 RESID 42 (C): CA 52.343 52.343 56.101 -3.758 RESID 42 (C): CB 36.986 36.986 26.034 10.952 RESID 42 (C): H 8.058 8.058 8.606 -0.548 RESID 43 (P): HA 4.255 4.255 4.555 -0.300 RESID 43 (P): C 173.571 173.571 175.543 -1.972 RESID 43 (P): CA 61.477 61.477 62.643 -1.166 RESID 43 (P): CB 31.517 31.517 32.454 -0.937 RESID 44 (K): N 116.977 116.977 119.035 -2.058 RESID 44 (K): HA 4.159 4.159 4.571 -0.412 RESID 44 (K): C 176.592 176.592 176.620 -0.028 RESID 44 (K): CA 55.063 55.063 55.171 -0.108 RESID 44 (K): CB 31.648 31.648 33.567 -1.919 RESID 44 (K): H 7.767 7.767 8.235 -0.468 RESID 45 (V): N 116.938 116.938 118.496 -1.558 RESID 45 (V): HA 4.406 4.406 4.366 0.040 RESID 45 (V): C 174.435 174.435 175.277 -0.842 RESID 45 (V): CA 58.381 58.381 60.526 -2.145 RESID 45 (V): CB 34.085 34.085 33.739 0.346 RESID 45 (V): H 8.127 8.127 8.013 0.114 RESID 46 (K): N 122.896 122.896 121.732 1.164 RESID 46 (K): HA 4.396 4.396 4.532 -0.136 RESID 46 (K): C 172.594 172.594 174.669 -2.075 RESID 46 (K): CA 53.383 53.383 54.082 -0.699 RESID 46 (K): CB 31.283 31.283 31.601 -0.318 RESID 46 (K): H 7.863 7.863 8.150 -0.287 RESID 47 (P): HA 4.239 4.239 4.139 0.100 RESID 47 (P): C 176.608 176.608 177.671 -1.063 RESID 47 (P): CA 63.159 63.159 64.224 -1.065 RESID 47 (P): CB 30.650 30.650 31.653 -1.003 RESID 48 (G): N 112.179 112.179 111.165 1.014 RESID 48 (G): C 172.916 172.916 173.941 -1.025 RESID 48 (G): CA 44.122 44.122 44.737 -0.615 RESID 48 (G): H 8.585 8.585 8.470 0.115 RESID 49 (V): N 121.312 121.312 122.070 -0.758 RESID 49 (V): HA 4.036 4.036 3.833 0.203 RESID 49 (V): C 173.875 173.875 174.855 -0.980 RESID 49 (V): CA 61.147 61.147 62.125 -0.978 RESID 49 (V): CB 31.780 31.780 32.027 -0.247 RESID 49 (V): H 7.545 7.545 7.572 -0.027 RESID 50 (N): N 124.651 124.651 124.077 0.574 RESID 50 (N): HA 4.275 4.275 4.574 -0.299 RESID 50 (N): C 171.865 171.865 172.861 -0.996 RESID 50 (N): CA 52.193 52.193 52.094 0.099 RESID 50 (N): CB 37.780 37.780 39.239 -1.459 RESID 50 (N): H 8.216 8.216 8.177 0.039 RESID 51 (L): N 122.116 122.116 123.286 -1.170 RESID 51 (L): HA 5.213 5.213 5.333 -0.120 RESID 51 (L): C 174.585 174.585 175.352 -0.767 RESID 51 (L): CA 53.287 53.287 53.847 -0.560 RESID 51 (L): CB 46.262 46.262 46.106 0.156 RESID 51 (L): H 8.096 8.096 8.190 -0.094 RESID 52 (N): N 124.854 124.854 122.859 1.995 RESID 52 (N): HA 5.166 5.166 5.017 0.149 RESID 52 (N): C 173.251 173.251 173.956 -0.705 RESID 52 (N): CA 51.886 51.886 52.761 -0.875 RESID 52 (N): CB 41.606 41.606 41.608 -0.001 RESID 52 (N): H 9.387 9.387 8.678 0.709 RESID 53 (C): N 122.521 122.521 122.833 -0.312 RESID 53 (C): HA 5.847 5.847 5.874 -0.027 RESID 53 (C): C 171.442 171.442 175.097 -3.655 RESID 53 (C): CA 52.930 52.930 57.732 -4.802 RESID 53 (C): CB 42.537 42.537 28.686 13.851 RESID 53 (C): H 8.933 8.933 8.670 0.263 RESID 54 (C): N 120.045 120.045 120.649 -0.604 RESID 54 (C): HA 5.202 5.202 4.807 0.395 RESID 54 (C): C 173.402 173.402 173.167 0.235 RESID 54 (C): CA 53.439 53.439 57.484 -4.045 RESID 54 (C): CB 45.084 45.084 30.416 14.668 RESID 54 (C): H 9.383 9.383 9.189 0.194 RESID 55 (R): N 118.394 118.394 121.772 -3.378 RESID 55 (R): HA 5.002 5.002 4.817 0.185 RESID 55 (R): C 174.778 174.778 175.481 -0.703 RESID 55 (R): CA 56.073 56.073 55.516 0.557 RESID 55 (R): CB 31.457 31.457 29.918 1.539 RESID 55 (R): H 8.786 8.786 8.788 -0.002 RESID 56 (T): N 110.430 110.430 112.980 -2.550 RESID 56 (T): HA 4.690 4.690 4.611 0.079 RESID 56 (T): C 172.583 172.583 173.214 -0.631 RESID 56 (T): CA 59.078 59.078 59.993 -0.915 RESID 56 (T): CB 70.956 70.956 71.643 -0.687 RESID 56 (T): H 7.421 7.421 7.687 -0.266 RESID 57 (D): N 119.012 119.012 123.397 -4.385 RESID 57 (D): HA 4.669 4.669 4.571 0.098 RESID 57 (D): C 176.660 176.660 177.043 -0.383 RESID 57 (D): CA 54.956 54.956 56.354 -1.398 RESID 57 (D): CB 40.615 40.615 41.066 -0.451 RESID 57 (D): H 8.227 8.227 8.431 -0.204 RESID 58 (R): N 112.926 112.926 116.818 -3.892 RESID 58 (R): HA 3.243 3.243 3.923 -0.680 RESID 58 (R): C 174.617 174.617 177.096 -2.479 RESID 58 (R): CA 57.402 57.402 57.477 -0.075 RESID 58 (R): CB 25.671 25.671 27.040 -1.369 RESID 58 (R): H 9.491 9.491 8.857 0.634 RESID 59 (C): N 113.341 113.341 113.929 -0.588 RESID 59 (C): HA 4.456 4.456 4.546 -0.090 RESID 59 (C): C 173.236 173.236 175.714 -2.478 RESID 59 (C): CA 56.422 56.422 58.917 -2.495 RESID 59 (C): CB 44.321 44.321 27.584 16.736 RESID 59 (C): H 7.797 7.797 8.005 -0.208 RESID 60 (N): N 121.757 121.757 120.989 0.768 RESID 60 (N): HA 4.724 4.724 4.663 0.061 RESID 60 (N): C 172.744 172.744 173.879 -1.135 RESID 60 (N): CA 52.040 52.040 52.101 -0.061 RESID 60 (N): CB 36.021 36.021 36.839 -0.818 RESID 60 (N): H 9.079 9.079 8.638 0.441 N HA C CA CB H RESID 3 (C): -0.232 -0.034 -0.091 -7.380 9.524 -0.272 RESID 4 (H): -4.200 0.442 -0.208 -0.724 -3.335 0.229 RESID 5 (N): -2.890 -0.077 -2.379 -1.126 -2.185 0.176 RESID 6 (Q): 6.185 0.247 -0.947 -1.535 -3.297 1.184 RESID 7 (Q): -2.535 -0.423 -0.487 -0.791 -1.903 0.072 RESID 8 (S): -3.607 -0.209 -0.670 -0.806 -0.534 0.391 RESID 9 (S): 0.382 -0.011 -1.258 -1.475 -1.230 -0.193 RESID 10 (Q): -1.651 -0.048 -1.576 -0.206 -1.740 0.244 RESID 11 (P): ----- 0.094 -0.853 -1.573 -1.257 ----- RESID 12 (P): ----- -0.635 -0.313 -0.802 -0.958 ----- RESID 13 (T): -0.653 0.198 1.625 -0.410 0.078 -0.094 RESID 14 (T): 4.417 0.212 -0.805 -1.012 -0.398 0.419 RESID 15 (K): -0.492 -0.070 -1.097 -1.251 -0.098 -0.022 RESID 16 (T): 0.858 -0.167 -1.106 -0.215 -0.861 0.228 RESID 17 (C): -0.074 0.178 -0.664 -5.936 12.066 0.369 RESID 18 (S): -0.624 -0.043 -1.193 -0.774 -1.621 0.456 RESID 19 (G): -1.883 ----- -0.233 -0.704 ----- -0.155 RESID 20 (E): -0.567 -0.093 0.514 0.442 -1.532 -0.213 RESID 21 (T): 0.613 -0.070 0.095 -0.916 -0.791 0.347 RESID 22 (N): 0.945 0.121 -0.152 -0.997 1.062 -0.002 RESID 23 (C): -1.806 0.633 0.146 -6.931 10.017 0.202 RESID 24 (Y): -5.995 0.352 0.699 0.497 -0.835 -0.082 RESID 25 (K): 3.154 0.459 -2.313 -0.482 0.718 0.274 RESID 26 (K): 0.185 0.075 -1.679 -1.300 0.559 1.037 RESID 27 (W): -0.773 0.511 -0.833 -0.275 1.538 0.594 RESID 28 (W): -0.138 -0.135 -1.692 -0.236 -0.496 -0.130 RESID 29 (S): -1.637 0.775 -0.620 -0.614 0.453 -0.054 RESID 30 (D): 3.636 0.147 0.497 -0.770 -1.946 0.615 RESID 31 (H): 0.405 -0.097 -1.357 -0.494 -3.166 0.527 RESID 32 (R): -1.553 -0.296 -0.524 -0.323 -2.544 0.645 RESID 33 (G): 3.527 ----- -1.495 -1.080 ----- 0.479 RESID 34 (T): 0.934 0.036 -1.460 -1.058 0.472 0.017 RESID 35 (I): 3.763 0.050 -0.922 -1.407 -0.795 0.746 RESID 36 (I): -4.322 0.394 -0.147 -1.249 0.483 -0.771 RESID 37 (E): 0.487 -0.099 -1.614 -1.425 0.634 0.547 RESID 38 (R): -1.531 0.517 -0.673 -1.249 -0.506 0.448 RESID 39 (G): -2.415 ----- -0.703 0.527 ----- -0.349 RESID 40 (C): -1.722 0.537 -2.177 -4.185 16.745 0.028 RESID 41 (G): -1.987 ----- -2.276 -2.084 ----- 0.151 RESID 42 (C): -7.904 0.048 -2.837 -3.758 10.952 -0.548 RESID 43 (P): ----- -0.300 -1.972 -1.166 -0.937 ----- RESID 44 (K): -2.058 -0.412 -0.028 -0.108 -1.919 -0.468 RESID 45 (V): -1.558 0.040 -0.842 -2.145 0.346 0.114 RESID 46 (K): 1.164 -0.136 -2.075 -0.699 -0.318 -0.287 RESID 47 (P): ----- 0.100 -1.063 -1.065 -1.003 ----- RESID 48 (G): 1.014 ----- -1.025 -0.615 ----- 0.115 RESID 49 (V): -0.758 0.203 -0.980 -0.978 -0.247 -0.027 RESID 50 (N): 0.574 -0.299 -0.996 0.099 -1.459 0.039 RESID 51 (L): -1.170 -0.120 -0.767 -0.560 0.156 -0.094 RESID 52 (N): 1.995 0.149 -0.705 -0.875 -0.001 0.709 RESID 53 (C): -0.312 -0.027 -3.655 -4.802 13.851 0.263 RESID 54 (C): -0.604 0.395 0.235 -4.045 14.668 0.194 RESID 55 (R): -3.378 0.185 -0.703 0.557 1.539 -0.002 RESID 56 (T): -2.550 0.079 -0.631 -0.915 -0.687 -0.266 RESID 57 (D): -4.385 0.098 -0.383 -1.398 -0.451 -0.204 RESID 58 (R): -3.892 -0.680 -2.479 -0.075 -1.369 0.634 RESID 59 (C): -0.588 -0.090 -2.478 -2.495 16.736 -0.208 RESID 60 (N): 0.768 0.061 -1.135 -0.061 -0.818 0.441 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 55 Average Difference: 0.600 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 64 Average Difference: -0.057 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.338 ppm Count: 59 Average Difference: 0.962 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 2.112 ppm Count: 59 Average Difference: 1.326 +/- 1.658 ppm DATA CS_STAT_INFO CB RMS: 5.292 ppm Count: 54 Average Difference: -1.290 +/- 5.181 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 55 Average Difference: -0.165 +/- 0.387 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.116 4.619 RESID 2 (E): HA 5.038 5.038 5.210 -0.172 RESID 2 (E): C 174.236 174.236 175.551 -1.315 RESID 2 (E): CA 53.432 53.432 53.411 0.021 RESID 2 (E): CB 30.992 30.992 32.379 -1.387 RESID 2 (E): H 8.870 8.870 8.242 0.628 RESID 3 (C): N 120.495 120.495 120.667 -0.172 RESID 3 (C): HA 5.051 5.051 5.022 0.029 RESID 3 (C): C 174.727 174.727 174.785 -0.058 RESID 3 (C): CA 50.417 50.417 57.954 -7.537 RESID 3 (C): CB 39.929 39.929 30.843 9.086 RESID 3 (C): H 8.664 8.664 8.907 -0.243 RESID 4 (H): N 120.439 120.439 124.782 -4.343 RESID 4 (H): HA 5.171 5.171 4.664 0.507 RESID 4 (H): C 175.445 175.445 175.590 -0.145 RESID 4 (H): CA 57.135 57.135 57.922 -0.787 RESID 4 (H): CB 27.353 27.353 30.686 -3.333 RESID 4 (H): H 9.647 9.647 9.312 0.335 RESID 5 (N): N 116.539 116.539 119.552 -3.013 RESID 5 (N): HA 4.798 4.798 4.932 -0.134 RESID 5 (N): C 173.159 173.159 175.725 -2.566 RESID 5 (N): CA 51.110 51.110 52.281 -1.171 RESID 5 (N): CB 37.952 37.952 40.151 -2.200 RESID 5 (N): H 8.284 8.284 7.813 0.471 RESID 6 (Q): N 126.434 126.434 118.747 7.687 RESID 6 (Q): HA 4.508 4.508 4.345 0.163 RESID 6 (Q): C 173.856 173.856 175.465 -1.609 RESID 6 (Q): CA 54.973 54.973 56.037 -1.064 RESID 6 (Q): CB 25.850 25.850 29.297 -3.447 RESID 6 (Q): H 9.069 9.069 7.673 1.396 RESID 7 (Q): N 121.867 121.867 120.822 1.045 RESID 7 (Q): HA 4.735 4.735 5.017 -0.282 RESID 7 (Q): C 175.782 175.782 176.079 -0.297 RESID 7 (Q): CA 53.731 53.731 53.624 0.106 RESID 7 (Q): CB 29.925 29.925 31.339 -1.414 RESID 7 (Q): H 8.393 8.393 8.341 0.052 RESID 8 (S): N 116.084 116.084 116.857 -0.773 RESID 8 (S): HA 3.836 3.836 3.852 -0.016 RESID 8 (S): C 173.893 173.893 175.601 -1.708 RESID 8 (S): CA 59.315 59.315 60.091 -0.776 RESID 8 (S): CB 61.573 61.573 62.457 -0.884 RESID 8 (S): H 9.651 9.651 8.978 0.673 RESID 9 (S): N 119.720 119.720 118.363 1.357 RESID 9 (S): HA 4.623 4.623 4.397 0.226 RESID 9 (S): C 173.119 173.119 174.695 -1.576 RESID 9 (S): CA 56.718 56.718 58.269 -1.551 RESID 9 (S): CB 61.958 61.958 63.150 -1.192 RESID 9 (S): H 8.253 8.253 8.475 -0.222 RESID 10 (Q): N 121.130 121.130 121.473 -0.343 RESID 10 (Q): HA 4.297 4.297 4.195 0.102 RESID 10 (Q): C 172.098 172.098 174.023 -1.925 RESID 10 (Q): CA 54.310 54.310 55.023 -0.713 RESID 10 (Q): CB 26.550 26.550 27.588 -1.038 RESID 10 (Q): H 8.038 8.038 7.452 0.586 RESID 11 (P): HA 4.529 4.529 4.432 0.097 RESID 11 (P): C 174.059 174.059 174.965 -0.906 RESID 11 (P): CA 60.718 60.718 62.353 -1.635 RESID 11 (P): CB 30.046 30.046 31.433 -1.387 RESID 12 (P): HA 3.775 3.775 4.339 -0.564 RESID 12 (P): C 175.895 175.895 176.068 -0.173 RESID 12 (P): CA 62.814 62.814 63.612 -0.798 RESID 12 (P): CB 31.256 31.256 32.268 -1.012 RESID 13 (T): N 113.795 113.795 116.670 -2.875 RESID 13 (T): HA 4.720 4.720 4.766 -0.046 RESID 13 (T): C 174.613 174.613 172.779 1.834 RESID 13 (T): CA 59.608 59.608 59.571 0.037 RESID 13 (T): CB 72.165 72.165 71.690 0.475 RESID 13 (T): H 7.918 7.918 8.236 -0.318 RESID 14 (T): N 113.678 113.678 110.248 3.430 RESID 14 (T): HA 4.996 4.996 4.755 0.241 RESID 14 (T): C 172.085 172.085 173.324 -1.239 RESID 14 (T): CA 59.268 59.268 60.559 -1.292 RESID 14 (T): CB 71.359 71.359 71.802 -0.443 RESID 14 (T): H 8.612 8.612 8.150 0.462 RESID 15 (K): N 118.848 118.848 120.596 -1.748 RESID 15 (K): HA 4.623 4.623 4.535 0.088 RESID 15 (K): C 173.408 173.408 174.929 -1.521 RESID 15 (K): CA 53.470 53.470 54.841 -1.371 RESID 15 (K): CB 35.389 35.389 36.682 -1.293 RESID 15 (K): H 8.719 8.719 8.756 -0.037 RESID 16 (T): N 119.522 119.522 119.399 0.123 RESID 16 (T): HA 4.466 4.466 4.644 -0.178 RESID 16 (T): C 173.947 173.947 174.556 -0.609 RESID 16 (T): CA 62.004 62.004 63.596 -1.593 RESID 16 (T): CB 68.162 68.162 69.133 -0.971 RESID 16 (T): H 8.568 8.568 8.400 0.168 RESID 17 (C): N 126.659 126.659 127.825 -1.166 RESID 17 (C): HA 4.801 4.801 4.502 0.299 RESID 17 (C): C 174.293 174.293 175.118 -0.825 RESID 17 (C): CA 52.113 52.113 58.608 -6.495 RESID 17 (C): CB 38.548 38.548 26.086 12.462 RESID 17 (C): H 8.806 8.806 8.375 0.431 RESID 18 (S): N 120.410 120.410 121.479 -1.069 RESID 18 (S): HA 4.478 4.478 4.592 -0.114 RESID 18 (S): C 174.252 174.252 175.374 -1.122 RESID 18 (S): CA 57.546 57.546 57.959 -0.413 RESID 18 (S): CB 61.955 61.955 63.611 -1.657 RESID 18 (S): H 8.896 8.896 8.640 0.256 RESID 19 (G): N 112.665 112.665 113.696 -1.031 RESID 19 (G): C 173.293 173.293 173.644 -0.351 RESID 19 (G): CA 44.670 44.670 45.491 -0.821 RESID 19 (G): H 8.571 8.571 8.770 -0.199 RESID 20 (E): N 118.512 118.512 119.120 -0.608 RESID 20 (E): HA 4.568 4.568 4.690 -0.122 RESID 20 (E): C 175.322 175.322 174.784 0.538 RESID 20 (E): CA 55.447 55.447 55.010 0.437 RESID 20 (E): CB 30.258 30.258 31.841 -1.583 RESID 20 (E): H 7.771 7.771 8.000 -0.229 RESID 21 (T): N 110.032 110.032 109.142 0.890 RESID 21 (T): HA 4.368 4.368 4.436 -0.068 RESID 21 (T): C 173.117 173.117 172.996 0.121 RESID 21 (T): CA 60.519 60.519 61.496 -0.977 RESID 21 (T): CB 68.968 68.968 69.811 -0.843 RESID 21 (T): H 8.675 8.675 8.337 0.338 RESID 22 (N): N 119.136 119.136 118.148 0.988 RESID 22 (N): HA 5.456 5.456 5.330 0.126 RESID 22 (N): C 173.107 173.107 173.263 -0.156 RESID 22 (N): CA 51.367 51.367 52.361 -0.994 RESID 22 (N): CB 43.937 43.937 42.892 1.045 RESID 22 (N): H 7.818 7.818 7.816 0.002 RESID 23 (C): N 116.239 116.239 118.074 -1.835 RESID 23 (C): HA 5.612 5.612 4.974 0.638 RESID 23 (C): C 174.106 174.106 173.849 0.257 RESID 23 (C): CA 51.759 51.759 58.693 -6.934 RESID 23 (C): CB 38.731 38.731 28.754 9.977 RESID 23 (C): H 9.265 9.265 9.049 0.216 RESID 24 (Y): N 113.685 113.685 119.401 -5.716 RESID 24 (Y): HA 6.220 6.220 5.901 0.319 RESID 24 (Y): C 174.535 174.535 173.819 0.716 RESID 24 (Y): CA 55.456 55.456 54.967 0.489 RESID 24 (Y): CB 41.038 41.038 42.088 -1.050 RESID 24 (Y): H 8.741 8.741 8.830 -0.089 RESID 25 (K): N 125.693 125.693 123.894 1.799 RESID 25 (K): HA 5.087 5.087 4.718 0.369 RESID 25 (K): C 172.539 172.539 175.086 -2.547 RESID 25 (K): CA 55.316 55.316 55.484 -0.168 RESID 25 (K): CB 36.420 36.420 35.864 0.556 RESID 25 (K): H 9.104 9.104 8.707 0.397 RESID 26 (K): N 129.854 129.854 126.753 3.101 RESID 26 (K): HA 5.899 5.899 5.738 0.161 RESID 26 (K): C 173.815 173.815 175.441 -1.626 RESID 26 (K): CA 53.381 53.381 54.550 -1.169 RESID 26 (K): CB 37.099 37.099 35.453 1.645 RESID 26 (K): H 9.982 9.982 9.148 0.834 RESID 27 (W): N 123.412 123.412 120.996 2.416 RESID 27 (W): HA 6.212 6.212 5.912 0.300 RESID 27 (W): C 172.810 172.810 173.927 -1.117 RESID 27 (W): CA 56.267 56.267 56.786 -0.520 RESID 27 (W): CB 33.374 33.374 32.821 0.553 RESID 27 (W): H 9.119 9.119 8.470 0.649 RESID 28 (W): N 120.984 120.984 120.243 0.741 RESID 28 (W): HA 5.017 5.017 5.187 -0.170 RESID 28 (W): C 171.959 171.959 173.683 -1.724 RESID 28 (W): CA 56.106 56.106 56.354 -0.248 RESID 28 (W): CB 30.758 30.758 31.352 -0.594 RESID 28 (W): H 8.679 8.679 8.838 -0.159 RESID 29 (S): N 113.876 113.876 116.110 -2.234 RESID 29 (S): HA 5.246 5.246 4.452 0.794 RESID 29 (S): C 173.021 173.021 173.546 -0.525 RESID 29 (S): CA 56.493 56.493 57.163 -0.670 RESID 29 (S): CB 64.345 64.345 63.922 0.423 RESID 29 (S): H 8.552 8.552 8.673 -0.121 RESID 30 (D): N 125.122 125.122 125.299 -0.177 RESID 30 (D): HA 4.825 4.825 4.958 -0.133 RESID 30 (D): C 175.923 175.923 175.829 0.094 RESID 30 (D): CA 52.176 52.176 52.305 -0.129 RESID 30 (D): CB 41.496 41.496 43.355 -1.859 RESID 30 (D): H 8.596 8.596 8.076 0.520 RESID 31 (H): N 117.632 117.632 118.540 -0.908 RESID 31 (H): HA 4.386 4.386 4.479 -0.093 RESID 31 (H): C 174.685 174.685 175.411 -0.726 RESID 31 (H): CA 57.535 57.535 58.099 -0.564 RESID 31 (H): CB 27.086 27.086 30.167 -3.081 RESID 31 (H): H 8.772 8.772 8.527 0.245 RESID 32 (R): N 117.896 117.896 119.965 -2.069 RESID 32 (R): HA 4.202 4.202 4.222 -0.020 RESID 32 (R): C 175.318 175.318 175.295 0.023 RESID 32 (R): CA 55.834 55.834 56.189 -0.355 RESID 32 (R): CB 29.508 29.508 31.168 -1.660 RESID 32 (R): H 8.678 8.678 8.048 0.630 RESID 33 (G): N 108.623 108.623 105.966 2.657 RESID 33 (G): C 171.412 171.412 172.833 -1.421 RESID 33 (G): CA 43.657 43.657 44.505 -0.848 RESID 33 (G): H 7.904 7.904 7.425 0.479 RESID 34 (T): N 117.635 117.635 117.310 0.325 RESID 34 (T): HA 4.623 4.623 4.446 0.177 RESID 34 (T): C 172.818 172.818 174.241 -1.423 RESID 34 (T): CA 61.783 61.783 62.974 -1.191 RESID 34 (T): CB 69.196 69.196 68.731 0.465 RESID 34 (T): H 8.322 8.322 8.233 0.089 RESID 35 (I): N 131.385 131.385 128.264 3.121 RESID 35 (I): HA 3.877 3.877 3.854 0.023 RESID 35 (I): C 173.094 173.094 174.063 -0.969 RESID 35 (I): CA 59.088 59.088 60.277 -1.189 RESID 35 (I): CB 37.467 37.467 38.478 -1.012 RESID 35 (I): H 8.643 8.643 8.157 0.486 RESID 36 (I): N 121.317 121.317 125.761 -4.444 RESID 36 (I): HA 5.131 5.131 4.924 0.207 RESID 36 (I): C 174.646 174.646 175.272 -0.626 RESID 36 (I): CA 58.817 58.817 59.936 -1.119 RESID 36 (I): CB 40.952 40.952 41.258 -0.306 RESID 36 (I): H 7.462 7.462 7.967 -0.505 RESID 37 (E): N 128.954 128.954 126.795 2.159 RESID 37 (E): HA 4.897 4.897 4.943 -0.046 RESID 37 (E): C 173.236 173.236 174.925 -1.689 RESID 37 (E): CA 53.724 53.724 54.984 -1.260 RESID 37 (E): CB 33.639 33.639 32.965 0.674 RESID 37 (E): H 9.888 9.888 9.491 0.397 RESID 38 (R): N 123.859 123.859 123.596 0.263 RESID 38 (R): HA 4.835 4.835 4.751 0.084 RESID 38 (R): C 174.209 174.209 175.723 -1.514 RESID 38 (R): CA 52.930 52.930 54.258 -1.327 RESID 38 (R): CB 33.980 33.980 33.682 0.298 RESID 38 (R): H 8.661 8.661 8.108 0.553 RESID 39 (G): N 104.392 104.392 108.371 -3.979 RESID 39 (G): C 171.159 171.159 171.881 -0.722 RESID 39 (G): CA 45.442 45.442 44.921 0.521 RESID 39 (G): H 6.267 6.267 7.179 -0.912 RESID 40 (C): N 118.836 118.836 121.303 -2.467 RESID 40 (C): HA 5.185 5.185 4.801 0.384 RESID 40 (C): C 174.093 174.093 175.732 -1.639 RESID 40 (C): CA 55.413 55.413 59.248 -3.835 RESID 40 (C): CB 43.610 43.610 27.891 15.719 RESID 40 (C): H 8.693 8.693 8.728 -0.035 RESID 41 (G): N 111.168 111.168 112.327 -1.159 RESID 41 (G): C 169.975 169.975 172.147 -2.172 RESID 41 (G): CA 43.139 43.139 45.018 -1.879 RESID 41 (G): H 9.237 9.237 8.956 0.281 RESID 42 (C): N 113.121 113.121 122.330 -9.209 RESID 42 (C): HA 5.069 5.069 5.058 0.011 RESID 42 (C): C 170.387 170.387 173.021 -2.634 RESID 42 (C): CA 52.343 52.343 56.164 -3.821 RESID 42 (C): CB 36.986 36.986 26.729 10.257 RESID 42 (C): H 8.058 8.058 8.621 -0.563 RESID 43 (P): HA 4.255 4.255 4.506 -0.251 RESID 43 (P): C 173.571 173.571 175.735 -2.164 RESID 43 (P): CA 61.477 61.477 62.700 -1.223 RESID 43 (P): CB 31.517 31.517 32.413 -0.896 RESID 44 (K): N 116.977 116.977 118.880 -1.903 RESID 44 (K): HA 4.159 4.159 4.557 -0.398 RESID 44 (K): C 176.592 176.592 176.666 -0.074 RESID 44 (K): CA 55.063 55.063 55.542 -0.479 RESID 44 (K): CB 31.648 31.648 33.525 -1.877 RESID 44 (K): H 7.767 7.767 8.182 -0.415 RESID 45 (V): N 116.938 116.938 118.012 -1.074 RESID 45 (V): HA 4.406 4.406 4.298 0.108 RESID 45 (V): C 174.435 174.435 175.549 -1.114 RESID 45 (V): CA 58.381 58.381 60.484 -2.103 RESID 45 (V): CB 34.085 34.085 33.755 0.330 RESID 45 (V): H 8.127 8.127 8.010 0.117 RESID 46 (K): N 122.896 122.896 121.767 1.129 RESID 46 (K): HA 4.396 4.396 4.534 -0.138 RESID 46 (K): C 172.594 172.594 174.717 -2.123 RESID 46 (K): CA 53.383 53.383 54.097 -0.714 RESID 46 (K): CB 31.283 31.283 31.619 -0.336 RESID 46 (K): H 7.863 7.863 8.177 -0.314 RESID 47 (P): HA 4.239 4.239 4.154 0.085 RESID 47 (P): C 176.608 176.608 177.656 -1.048 RESID 47 (P): CA 63.159 63.159 64.222 -1.063 RESID 47 (P): CB 30.650 30.650 31.660 -1.010 RESID 48 (G): N 112.179 112.179 110.707 1.472 RESID 48 (G): C 172.916 172.916 174.024 -1.108 RESID 48 (G): CA 44.122 44.122 44.829 -0.707 RESID 48 (G): H 8.585 8.585 8.472 0.113 RESID 49 (V): N 121.312 121.312 121.794 -0.482 RESID 49 (V): HA 4.036 4.036 3.895 0.141 RESID 49 (V): C 173.875 173.875 175.220 -1.345 RESID 49 (V): CA 61.147 61.147 62.548 -1.401 RESID 49 (V): CB 31.780 31.780 32.120 -0.340 RESID 49 (V): H 7.545 7.545 7.563 -0.018 RESID 50 (N): N 124.651 124.651 123.627 1.024 RESID 50 (N): HA 4.275 4.275 4.611 -0.336 RESID 50 (N): C 171.865 171.865 173.015 -1.150 RESID 50 (N): CA 52.193 52.193 52.075 0.118 RESID 50 (N): CB 37.780 37.780 39.307 -1.527 RESID 50 (N): H 8.216 8.216 8.357 -0.141 RESID 51 (L): N 122.116 122.116 122.302 -0.186 RESID 51 (L): HA 5.213 5.213 5.135 0.078 RESID 51 (L): C 174.585 174.585 175.165 -0.580 RESID 51 (L): CA 53.287 53.287 54.191 -0.904 RESID 51 (L): CB 46.262 46.262 46.049 0.213 RESID 51 (L): H 8.096 8.096 8.123 -0.027 RESID 52 (N): N 124.854 124.854 122.460 2.394 RESID 52 (N): HA 5.166 5.166 5.012 0.154 RESID 52 (N): C 173.251 173.251 173.902 -0.651 RESID 52 (N): CA 51.886 51.886 52.720 -0.834 RESID 52 (N): CB 41.606 41.606 41.760 -0.154 RESID 52 (N): H 9.387 9.387 8.579 0.808 RESID 53 (C): N 122.521 122.521 122.619 -0.098 RESID 53 (C): HA 5.847 5.847 5.900 -0.053 RESID 53 (C): C 171.442 171.442 174.493 -3.051 RESID 53 (C): CA 52.930 52.930 57.647 -4.717 RESID 53 (C): CB 42.537 42.537 28.805 13.732 RESID 53 (C): H 8.933 8.933 8.731 0.202 RESID 54 (C): N 120.045 120.045 120.977 -0.932 RESID 54 (C): HA 5.202 5.202 4.837 0.365 RESID 54 (C): C 173.402 173.402 173.209 0.193 RESID 54 (C): CA 53.439 53.439 57.371 -3.932 RESID 54 (C): CB 45.084 45.084 30.930 14.154 RESID 54 (C): H 9.383 9.383 9.072 0.311 RESID 55 (R): N 118.394 118.394 121.799 -3.405 RESID 55 (R): HA 5.002 5.002 4.786 0.216 RESID 55 (R): C 174.778 174.778 175.484 -0.706 RESID 55 (R): CA 56.073 56.073 55.573 0.500 RESID 55 (R): CB 31.457 31.457 29.641 1.816 RESID 55 (R): H 8.786 8.786 8.831 -0.045 RESID 56 (T): N 110.430 110.430 112.494 -2.064 RESID 56 (T): HA 4.690 4.690 4.658 0.032 RESID 56 (T): C 172.583 172.583 173.132 -0.549 RESID 56 (T): CA 59.078 59.078 59.516 -0.438 RESID 56 (T): CB 70.956 70.956 71.661 -0.705 RESID 56 (T): H 7.421 7.421 7.684 -0.263 RESID 57 (D): N 119.012 119.012 123.408 -4.396 RESID 57 (D): HA 4.669 4.669 4.555 0.114 RESID 57 (D): C 176.660 176.660 177.026 -0.366 RESID 57 (D): CA 54.956 54.956 56.243 -1.287 RESID 57 (D): CB 40.615 40.615 41.096 -0.481 RESID 57 (D): H 8.227 8.227 8.505 -0.278 RESID 58 (R): N 112.926 112.926 116.796 -3.870 RESID 58 (R): HA 3.243 3.243 3.909 -0.666 RESID 58 (R): C 174.617 174.617 176.909 -2.292 RESID 58 (R): CA 57.402 57.402 57.451 -0.049 RESID 58 (R): CB 25.671 25.671 27.014 -1.343 RESID 58 (R): H 9.491 9.491 8.865 0.626 RESID 59 (C): N 113.341 113.341 113.786 -0.445 RESID 59 (C): HA 4.456 4.456 4.547 -0.091 RESID 59 (C): C 173.236 173.236 175.925 -2.689 RESID 59 (C): CA 56.422 56.422 58.890 -2.468 RESID 59 (C): CB 44.321 44.321 27.755 16.566 RESID 59 (C): H 7.797 7.797 7.970 -0.173 RESID 60 (N): N 121.757 121.757 121.360 0.397 RESID 60 (N): HA 4.724 4.724 4.650 0.074 RESID 60 (N): C 172.744 172.744 173.763 -1.019 RESID 60 (N): CA 52.040 52.040 52.146 -0.106 RESID 60 (N): CB 36.021 36.021 36.505 -0.484 RESID 60 (N): H 9.079 9.079 8.620 0.459 N HA C CA CB H RESID 3 (C): -0.172 0.029 -0.058 -7.537 9.086 -0.243 RESID 4 (H): -4.343 0.507 -0.145 -0.787 -3.333 0.335 RESID 5 (N): -3.013 -0.134 -2.566 -1.171 -2.200 0.471 RESID 6 (Q): 7.687 0.163 -1.609 -1.064 -3.447 1.396 RESID 7 (Q): 1.045 -0.282 -0.297 0.106 -1.414 0.052 RESID 8 (S): -0.773 -0.016 -1.708 -0.776 -0.884 0.673 RESID 9 (S): 1.357 0.226 -1.576 -1.551 -1.192 -0.222 RESID 10 (Q): -0.343 0.102 -1.925 -0.713 -1.038 0.586 RESID 11 (P): ----- 0.097 -0.906 -1.635 -1.387 ----- RESID 12 (P): ----- -0.564 -0.173 -0.798 -1.012 ----- RESID 13 (T): -2.875 -0.046 1.834 0.037 0.475 -0.318 RESID 14 (T): 3.430 0.241 -1.239 -1.292 -0.443 0.462 RESID 15 (K): -1.748 0.088 -1.521 -1.371 -1.293 -0.037 RESID 16 (T): 0.123 -0.178 -0.609 -1.593 -0.971 0.168 RESID 17 (C): -1.166 0.299 -0.825 -6.495 12.462 0.431 RESID 18 (S): -1.069 -0.114 -1.122 -0.413 -1.657 0.256 RESID 19 (G): -1.031 ----- -0.351 -0.821 ----- -0.199 RESID 20 (E): -0.608 -0.122 0.538 0.437 -1.583 -0.229 RESID 21 (T): 0.890 -0.068 0.121 -0.977 -0.843 0.338 RESID 22 (N): 0.988 0.126 -0.156 -0.994 1.045 0.002 RESID 23 (C): -1.835 0.638 0.257 -6.934 9.977 0.216 RESID 24 (Y): -5.716 0.319 0.716 0.489 -1.050 -0.089 RESID 25 (K): 1.799 0.369 -2.547 -0.168 0.556 0.397 RESID 26 (K): 3.101 0.161 -1.626 -1.169 1.645 0.834 RESID 27 (W): 2.416 0.300 -1.117 -0.520 0.553 0.649 RESID 28 (W): 0.741 -0.170 -1.724 -0.248 -0.594 -0.159 RESID 29 (S): -2.234 0.794 -0.525 -0.670 0.423 -0.121 RESID 30 (D): -0.177 -0.133 0.094 -0.129 -1.859 0.520 RESID 31 (H): -0.908 -0.093 -0.726 -0.564 -3.081 0.245 RESID 32 (R): -2.069 -0.020 0.023 -0.355 -1.660 0.630 RESID 33 (G): 2.657 ----- -1.421 -0.848 ----- 0.479 RESID 34 (T): 0.325 0.177 -1.423 -1.191 0.465 0.089 RESID 35 (I): 3.121 0.023 -0.969 -1.189 -1.012 0.486 RESID 36 (I): -4.444 0.207 -0.626 -1.119 -0.306 -0.505 RESID 37 (E): 2.159 -0.046 -1.689 -1.260 0.674 0.397 RESID 38 (R): 0.263 0.084 -1.514 -1.327 0.298 0.553 RESID 39 (G): -3.979 ----- -0.722 0.521 ----- -0.912 RESID 40 (C): -2.467 0.384 -1.639 -3.835 15.719 -0.035 RESID 41 (G): -1.159 ----- -2.172 -1.879 ----- 0.281 RESID 42 (C): -9.209 0.011 -2.634 -3.821 10.257 -0.563 RESID 43 (P): ----- -0.251 -2.164 -1.223 -0.896 ----- RESID 44 (K): -1.903 -0.398 -0.074 -0.479 -1.877 -0.415 RESID 45 (V): -1.074 0.108 -1.114 -2.103 0.330 0.117 RESID 46 (K): 1.129 -0.138 -2.123 -0.714 -0.336 -0.314 RESID 47 (P): ----- 0.085 -1.048 -1.063 -1.010 ----- RESID 48 (G): 1.472 ----- -1.108 -0.707 ----- 0.113 RESID 49 (V): -0.482 0.141 -1.345 -1.401 -0.340 -0.018 RESID 50 (N): 1.024 -0.336 -1.150 0.118 -1.527 -0.141 RESID 51 (L): -0.186 0.078 -0.580 -0.904 0.213 -0.027 RESID 52 (N): 2.394 0.154 -0.651 -0.834 -0.154 0.808 RESID 53 (C): -0.098 -0.053 -3.051 -4.717 13.732 0.202 RESID 54 (C): -0.932 0.365 0.193 -3.932 14.154 0.311 RESID 55 (R): -3.405 0.216 -0.706 0.500 1.816 -0.045 RESID 56 (T): -2.064 0.032 -0.549 -0.438 -0.705 -0.263 RESID 57 (D): -4.396 0.114 -0.366 -1.287 -0.481 -0.278 RESID 58 (R): -3.870 -0.666 -2.292 -0.049 -1.343 0.626 RESID 59 (C): -0.445 -0.091 -2.689 -2.468 16.566 -0.173 RESID 60 (N): 0.397 0.074 -1.019 -0.106 -0.484 0.459 DATA CS_STAT_INFO N RMS: 2.771 ppm Count: 55 Average Difference: 0.492 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 64 Average Difference: -0.055 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.375 ppm Count: 59 Average Difference: 1.007 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 2.131 ppm Count: 59 Average Difference: 1.312 +/- 1.694 ppm DATA CS_STAT_INFO CB RMS: 5.160 ppm Count: 54 Average Difference: -1.253 +/- 5.053 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 55 Average Difference: -0.162 +/- 0.416 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.427 4.308 RESID 2 (E): HA 5.038 5.038 5.136 -0.098 RESID 2 (E): C 174.236 174.236 175.469 -1.233 RESID 2 (E): CA 53.432 53.432 53.765 -0.333 RESID 2 (E): CB 30.992 30.992 32.521 -1.529 RESID 2 (E): H 8.870 8.870 8.195 0.675 RESID 3 (C): N 120.495 120.495 121.056 -0.561 RESID 3 (C): HA 5.051 5.051 5.067 -0.016 RESID 3 (C): C 174.727 174.727 174.812 -0.085 RESID 3 (C): CA 50.417 50.417 57.912 -7.495 RESID 3 (C): CB 39.929 39.929 30.788 9.141 RESID 3 (C): H 8.664 8.664 8.915 -0.251 RESID 4 (H): N 120.439 120.439 124.620 -4.181 RESID 4 (H): HA 5.171 5.171 4.721 0.450 RESID 4 (H): C 175.445 175.445 175.598 -0.153 RESID 4 (H): CA 57.135 57.135 57.872 -0.737 RESID 4 (H): CB 27.353 27.353 30.729 -3.376 RESID 4 (H): H 9.647 9.647 9.404 0.243 RESID 5 (N): N 116.539 116.539 119.223 -2.684 RESID 5 (N): HA 4.798 4.798 4.832 -0.034 RESID 5 (N): C 173.159 173.159 175.606 -2.447 RESID 5 (N): CA 51.110 51.110 52.189 -1.079 RESID 5 (N): CB 37.952 37.952 40.288 -2.336 RESID 5 (N): H 8.284 8.284 8.130 0.154 RESID 6 (Q): N 126.434 126.434 119.663 6.771 RESID 6 (Q): HA 4.508 4.508 4.259 0.249 RESID 6 (Q): C 173.856 173.856 174.600 -0.744 RESID 6 (Q): CA 54.973 54.973 56.606 -1.633 RESID 6 (Q): CB 25.850 25.850 29.695 -3.845 RESID 6 (Q): H 9.069 9.069 7.735 1.334 RESID 7 (Q): N 121.867 121.867 126.464 -4.597 RESID 7 (Q): HA 4.735 4.735 5.112 -0.377 RESID 7 (Q): C 175.782 175.782 176.017 -0.235 RESID 7 (Q): CA 53.731 53.731 54.183 -0.452 RESID 7 (Q): CB 29.925 29.925 31.494 -1.569 RESID 7 (Q): H 8.393 8.393 8.585 -0.192 RESID 8 (S): N 116.084 116.084 121.650 -5.566 RESID 8 (S): HA 3.836 3.836 3.992 -0.156 RESID 8 (S): C 173.893 173.893 175.291 -1.398 RESID 8 (S): CA 59.315 59.315 60.925 -1.610 RESID 8 (S): CB 61.573 61.573 62.087 -0.514 RESID 8 (S): H 9.651 9.651 9.079 0.572 RESID 9 (S): N 119.720 119.720 118.540 1.180 RESID 9 (S): HA 4.623 4.623 4.529 0.094 RESID 9 (S): C 173.119 173.119 174.868 -1.749 RESID 9 (S): CA 56.718 56.718 58.222 -1.504 RESID 9 (S): CB 61.958 61.958 62.657 -0.699 RESID 9 (S): H 8.253 8.253 8.411 -0.158 RESID 10 (Q): N 121.130 121.130 122.858 -1.728 RESID 10 (Q): HA 4.297 4.297 4.400 -0.103 RESID 10 (Q): C 172.098 172.098 174.049 -1.951 RESID 10 (Q): CA 54.310 54.310 54.752 -0.442 RESID 10 (Q): CB 26.550 26.550 27.900 -1.350 RESID 10 (Q): H 8.038 8.038 7.990 0.048 RESID 11 (P): HA 4.529 4.529 4.452 0.077 RESID 11 (P): C 174.059 174.059 174.951 -0.892 RESID 11 (P): CA 60.718 60.718 62.292 -1.574 RESID 11 (P): CB 30.046 30.046 31.225 -1.179 RESID 12 (P): HA 3.775 3.775 4.427 -0.652 RESID 12 (P): C 175.895 175.895 176.007 -0.112 RESID 12 (P): CA 62.814 62.814 63.788 -0.974 RESID 12 (P): CB 31.256 31.256 32.055 -0.799 RESID 13 (T): N 113.795 113.795 115.722 -1.927 RESID 13 (T): HA 4.720 4.720 4.830 -0.110 RESID 13 (T): C 174.613 174.613 172.882 1.731 RESID 13 (T): CA 59.608 59.608 59.682 -0.074 RESID 13 (T): CB 72.165 72.165 72.242 -0.077 RESID 13 (T): H 7.918 7.918 7.808 0.110 RESID 14 (T): N 113.678 113.678 111.057 2.621 RESID 14 (T): HA 4.996 4.996 4.763 0.233 RESID 14 (T): C 172.085 172.085 173.430 -1.345 RESID 14 (T): CA 59.268 59.268 60.589 -1.321 RESID 14 (T): CB 71.359 71.359 71.756 -0.397 RESID 14 (T): H 8.612 8.612 8.108 0.504 RESID 15 (K): N 118.848 118.848 120.617 -1.769 RESID 15 (K): HA 4.623 4.623 4.632 -0.009 RESID 15 (K): C 173.408 173.408 175.007 -1.599 RESID 15 (K): CA 53.470 53.470 55.059 -1.589 RESID 15 (K): CB 35.389 35.389 36.775 -1.386 RESID 15 (K): H 8.719 8.719 8.700 0.019 RESID 16 (T): N 119.522 119.522 118.342 1.180 RESID 16 (T): HA 4.466 4.466 4.771 -0.305 RESID 16 (T): C 173.947 173.947 174.903 -0.956 RESID 16 (T): CA 62.004 62.004 62.417 -0.413 RESID 16 (T): CB 68.162 68.162 68.969 -0.807 RESID 16 (T): H 8.568 8.568 8.330 0.238 RESID 17 (C): N 126.659 126.659 127.829 -1.170 RESID 17 (C): HA 4.801 4.801 4.541 0.260 RESID 17 (C): C 174.293 174.293 175.007 -0.714 RESID 17 (C): CA 52.113 52.113 58.296 -6.183 RESID 17 (C): CB 38.548 38.548 26.625 11.923 RESID 17 (C): H 8.806 8.806 8.483 0.323 RESID 18 (S): N 120.410 120.410 121.718 -1.308 RESID 18 (S): HA 4.478 4.478 4.575 -0.097 RESID 18 (S): C 174.252 174.252 175.289 -1.037 RESID 18 (S): CA 57.546 57.546 58.080 -0.534 RESID 18 (S): CB 61.955 61.955 63.846 -1.891 RESID 18 (S): H 8.896 8.896 8.556 0.340 RESID 19 (G): N 112.665 112.665 113.000 -0.335 RESID 19 (G): C 173.293 173.293 173.632 -0.339 RESID 19 (G): CA 44.670 44.670 45.782 -1.112 RESID 19 (G): H 8.571 8.571 8.753 -0.182 RESID 20 (E): N 118.512 118.512 119.548 -1.036 RESID 20 (E): HA 4.568 4.568 4.652 -0.084 RESID 20 (E): C 175.322 175.322 175.113 0.209 RESID 20 (E): CA 55.447 55.447 54.783 0.663 RESID 20 (E): CB 30.258 30.258 31.724 -1.466 RESID 20 (E): H 7.771 7.771 7.979 -0.208 RESID 21 (T): N 110.032 110.032 109.461 0.571 RESID 21 (T): HA 4.368 4.368 4.439 -0.071 RESID 21 (T): C 173.117 173.117 173.026 0.091 RESID 21 (T): CA 60.519 60.519 61.427 -0.908 RESID 21 (T): CB 68.968 68.968 69.763 -0.795 RESID 21 (T): H 8.675 8.675 8.333 0.342 RESID 22 (N): N 119.136 119.136 118.166 0.970 RESID 22 (N): HA 5.456 5.456 5.329 0.127 RESID 22 (N): C 173.107 173.107 173.255 -0.148 RESID 22 (N): CA 51.367 51.367 52.365 -0.999 RESID 22 (N): CB 43.937 43.937 42.878 1.059 RESID 22 (N): H 7.818 7.818 7.819 -0.001 RESID 23 (C): N 116.239 116.239 118.081 -1.842 RESID 23 (C): HA 5.612 5.612 4.978 0.634 RESID 23 (C): C 174.106 174.106 173.825 0.281 RESID 23 (C): CA 51.759 51.759 58.737 -6.978 RESID 23 (C): CB 38.731 38.731 28.744 9.987 RESID 23 (C): H 9.265 9.265 9.056 0.209 RESID 24 (Y): N 113.685 113.685 119.425 -5.740 RESID 24 (Y): HA 6.220 6.220 5.885 0.335 RESID 24 (Y): C 174.535 174.535 173.862 0.673 RESID 24 (Y): CA 55.456 55.456 54.946 0.510 RESID 24 (Y): CB 41.038 41.038 42.002 -0.964 RESID 24 (Y): H 8.741 8.741 8.829 -0.088 RESID 25 (K): N 125.693 125.693 122.499 3.194 RESID 25 (K): HA 5.087 5.087 4.611 0.476 RESID 25 (K): C 172.539 172.539 174.712 -2.173 RESID 25 (K): CA 55.316 55.316 55.792 -0.476 RESID 25 (K): CB 36.420 36.420 35.745 0.675 RESID 25 (K): H 9.104 9.104 8.861 0.243 RESID 26 (K): N 129.854 129.854 129.767 0.087 RESID 26 (K): HA 5.899 5.899 5.811 0.088 RESID 26 (K): C 173.815 173.815 175.430 -1.615 RESID 26 (K): CA 53.381 53.381 54.679 -1.298 RESID 26 (K): CB 37.099 37.099 36.510 0.590 RESID 26 (K): H 9.982 9.982 9.100 0.882 RESID 27 (W): N 123.412 123.412 124.036 -0.624 RESID 27 (W): HA 6.212 6.212 5.726 0.486 RESID 27 (W): C 172.810 172.810 173.682 -0.872 RESID 27 (W): CA 56.267 56.267 56.526 -0.259 RESID 27 (W): CB 33.374 33.374 31.976 1.398 RESID 27 (W): H 9.119 9.119 8.517 0.602 RESID 28 (W): N 120.984 120.984 120.540 0.444 RESID 28 (W): HA 5.017 5.017 5.142 -0.125 RESID 28 (W): C 171.959 171.959 173.629 -1.670 RESID 28 (W): CA 56.106 56.106 56.464 -0.358 RESID 28 (W): CB 30.758 30.758 31.094 -0.336 RESID 28 (W): H 8.679 8.679 8.820 -0.141 RESID 29 (S): N 113.876 113.876 115.538 -1.662 RESID 29 (S): HA 5.246 5.246 4.556 0.690 RESID 29 (S): C 173.021 173.021 173.969 -0.948 RESID 29 (S): CA 56.493 56.493 57.391 -0.898 RESID 29 (S): CB 64.345 64.345 64.231 0.114 RESID 29 (S): H 8.552 8.552 8.653 -0.101 RESID 30 (D): N 125.122 125.122 122.699 2.423 RESID 30 (D): HA 4.825 4.825 4.965 -0.140 RESID 30 (D): C 175.923 175.923 175.076 0.847 RESID 30 (D): CA 52.176 52.176 53.786 -1.610 RESID 30 (D): CB 41.496 41.496 43.160 -1.664 RESID 30 (D): H 8.596 8.596 8.034 0.562 RESID 31 (H): N 117.632 117.632 118.937 -1.305 RESID 31 (H): HA 4.386 4.386 4.471 -0.085 RESID 31 (H): C 174.685 174.685 175.901 -1.216 RESID 31 (H): CA 57.535 57.535 58.309 -0.774 RESID 31 (H): CB 27.086 27.086 30.091 -3.005 RESID 31 (H): H 8.772 8.772 8.437 0.335 RESID 32 (R): N 117.896 117.896 117.982 -0.086 RESID 32 (R): HA 4.202 4.202 4.286 -0.084 RESID 32 (R): C 175.318 175.318 175.383 -0.065 RESID 32 (R): CA 55.834 55.834 57.029 -1.194 RESID 32 (R): CB 29.508 29.508 31.622 -2.114 RESID 32 (R): H 8.678 8.678 8.367 0.311 RESID 33 (G): N 108.623 108.623 105.294 3.329 RESID 33 (G): C 171.412 171.412 172.521 -1.109 RESID 33 (G): CA 43.657 43.657 44.494 -0.837 RESID 33 (G): H 7.904 7.904 7.423 0.481 RESID 34 (T): N 117.635 117.635 117.277 0.358 RESID 34 (T): HA 4.623 4.623 4.435 0.188 RESID 34 (T): C 172.818 172.818 173.952 -1.134 RESID 34 (T): CA 61.783 61.783 63.335 -1.552 RESID 34 (T): CB 69.196 69.196 69.422 -0.226 RESID 34 (T): H 8.322 8.322 8.191 0.131 RESID 35 (I): N 131.385 131.385 127.792 3.593 RESID 35 (I): HA 3.877 3.877 3.822 0.055 RESID 35 (I): C 173.094 173.094 174.105 -1.011 RESID 35 (I): CA 59.088 59.088 60.390 -1.302 RESID 35 (I): CB 37.467 37.467 38.578 -1.111 RESID 35 (I): H 8.643 8.643 8.126 0.517 RESID 36 (I): N 121.317 121.317 125.780 -4.463 RESID 36 (I): HA 5.131 5.131 4.741 0.390 RESID 36 (I): C 174.646 174.646 174.841 -0.195 RESID 36 (I): CA 58.817 58.817 60.065 -1.248 RESID 36 (I): CB 40.952 40.952 40.555 0.397 RESID 36 (I): H 7.462 7.462 8.182 -0.720 RESID 37 (E): N 128.954 128.954 128.253 0.701 RESID 37 (E): HA 4.897 4.897 4.891 0.006 RESID 37 (E): C 173.236 173.236 174.803 -1.567 RESID 37 (E): CA 53.724 53.724 54.715 -0.991 RESID 37 (E): CB 33.639 33.639 33.228 0.411 RESID 37 (E): H 9.888 9.888 9.211 0.677 RESID 38 (R): N 123.859 123.859 124.471 -0.612 RESID 38 (R): HA 4.835 4.835 4.381 0.454 RESID 38 (R): C 174.209 174.209 175.024 -0.815 RESID 38 (R): CA 52.930 52.930 54.186 -1.256 RESID 38 (R): CB 33.980 33.980 34.384 -0.404 RESID 38 (R): H 8.661 8.661 8.706 -0.045 RESID 39 (G): N 104.392 104.392 106.963 -2.571 RESID 39 (G): C 171.159 171.159 171.838 -0.679 RESID 39 (G): CA 45.442 45.442 44.977 0.465 RESID 39 (G): H 6.267 6.267 6.840 -0.573 RESID 40 (C): N 118.836 118.836 120.504 -1.668 RESID 40 (C): HA 5.185 5.185 4.636 0.549 RESID 40 (C): C 174.093 174.093 176.273 -2.180 RESID 40 (C): CA 55.413 55.413 59.620 -4.207 RESID 40 (C): CB 43.610 43.610 26.881 16.729 RESID 40 (C): H 8.693 8.693 8.672 0.021 RESID 41 (G): N 111.168 111.168 113.107 -1.939 RESID 41 (G): C 169.975 169.975 172.265 -2.290 RESID 41 (G): CA 43.139 43.139 45.216 -2.077 RESID 41 (G): H 9.237 9.237 9.091 0.146 RESID 42 (C): N 113.121 113.121 122.766 -9.645 RESID 42 (C): HA 5.069 5.069 5.016 0.053 RESID 42 (C): C 170.387 170.387 172.939 -2.552 RESID 42 (C): CA 52.343 52.343 56.140 -3.797 RESID 42 (C): CB 36.986 36.986 26.764 10.222 RESID 42 (C): H 8.058 8.058 8.503 -0.445 RESID 43 (P): HA 4.255 4.255 4.463 -0.208 RESID 43 (P): C 173.571 173.571 175.319 -1.748 RESID 43 (P): CA 61.477 61.477 62.399 -0.922 RESID 43 (P): CB 31.517 31.517 32.388 -0.871 RESID 44 (K): N 116.977 116.977 119.436 -2.459 RESID 44 (K): HA 4.159 4.159 4.485 -0.326 RESID 44 (K): C 176.592 176.592 176.134 0.458 RESID 44 (K): CA 55.063 55.063 55.454 -0.391 RESID 44 (K): CB 31.648 31.648 33.711 -2.063 RESID 44 (K): H 7.767 7.767 8.184 -0.417 RESID 45 (V): N 116.938 116.938 120.082 -3.144 RESID 45 (V): HA 4.406 4.406 4.279 0.127 RESID 45 (V): C 174.435 174.435 175.317 -0.882 RESID 45 (V): CA 58.381 58.381 60.412 -2.031 RESID 45 (V): CB 34.085 34.085 33.796 0.289 RESID 45 (V): H 8.127 8.127 8.234 -0.107 RESID 46 (K): N 122.896 122.896 121.536 1.360 RESID 46 (K): HA 4.396 4.396 4.537 -0.141 RESID 46 (K): C 172.594 172.594 174.819 -2.225 RESID 46 (K): CA 53.383 53.383 54.010 -0.627 RESID 46 (K): CB 31.283 31.283 31.620 -0.337 RESID 46 (K): H 7.863 7.863 8.190 -0.327 RESID 47 (P): HA 4.239 4.239 4.151 0.088 RESID 47 (P): C 176.608 176.608 177.642 -1.034 RESID 47 (P): CA 63.159 63.159 64.245 -1.086 RESID 47 (P): CB 30.650 30.650 31.646 -0.996 RESID 48 (G): N 112.179 112.179 110.712 1.467 RESID 48 (G): C 172.916 172.916 173.979 -1.063 RESID 48 (G): CA 44.122 44.122 44.824 -0.702 RESID 48 (G): H 8.585 8.585 8.470 0.115 RESID 49 (V): N 121.312 121.312 121.952 -0.640 RESID 49 (V): HA 4.036 4.036 3.895 0.141 RESID 49 (V): C 173.875 173.875 175.176 -1.301 RESID 49 (V): CA 61.147 61.147 62.269 -1.122 RESID 49 (V): CB 31.780 31.780 31.990 -0.210 RESID 49 (V): H 7.545 7.545 7.542 0.003 RESID 50 (N): N 124.651 124.651 123.648 1.003 RESID 50 (N): HA 4.275 4.275 4.596 -0.321 RESID 50 (N): C 171.865 171.865 172.956 -1.091 RESID 50 (N): CA 52.193 52.193 52.014 0.179 RESID 50 (N): CB 37.780 37.780 39.289 -1.509 RESID 50 (N): H 8.216 8.216 8.350 -0.134 RESID 51 (L): N 122.116 122.116 122.736 -0.620 RESID 51 (L): HA 5.213 5.213 5.315 -0.102 RESID 51 (L): C 174.585 174.585 175.156 -0.571 RESID 51 (L): CA 53.287 53.287 53.760 -0.473 RESID 51 (L): CB 46.262 46.262 45.830 0.432 RESID 51 (L): H 8.096 8.096 8.197 -0.101 RESID 52 (N): N 124.854 124.854 122.720 2.134 RESID 52 (N): HA 5.166 5.166 4.997 0.169 RESID 52 (N): C 173.251 173.251 173.373 -0.122 RESID 52 (N): CA 51.886 51.886 52.449 -0.563 RESID 52 (N): CB 41.606 41.606 41.267 0.339 RESID 52 (N): H 9.387 9.387 8.686 0.701 RESID 53 (C): N 122.521 122.521 122.651 -0.130 RESID 53 (C): HA 5.847 5.847 5.876 -0.029 RESID 53 (C): C 171.442 171.442 175.123 -3.681 RESID 53 (C): CA 52.930 52.930 58.072 -5.142 RESID 53 (C): CB 42.537 42.537 29.035 13.502 RESID 53 (C): H 8.933 8.933 8.667 0.266 RESID 54 (C): N 120.045 120.045 120.578 -0.533 RESID 54 (C): HA 5.202 5.202 4.821 0.381 RESID 54 (C): C 173.402 173.402 173.406 -0.004 RESID 54 (C): CA 53.439 53.439 57.305 -3.866 RESID 54 (C): CB 45.084 45.084 30.930 14.154 RESID 54 (C): H 9.383 9.383 9.143 0.240 RESID 55 (R): N 118.394 118.394 121.873 -3.479 RESID 55 (R): HA 5.002 5.002 4.670 0.332 RESID 55 (R): C 174.778 174.778 175.488 -0.710 RESID 55 (R): CA 56.073 56.073 55.576 0.497 RESID 55 (R): CB 31.457 31.457 29.651 1.806 RESID 55 (R): H 8.786 8.786 8.831 -0.045 RESID 56 (T): N 110.430 110.430 112.521 -2.091 RESID 56 (T): HA 4.690 4.690 4.659 0.031 RESID 56 (T): C 172.583 172.583 173.118 -0.535 RESID 56 (T): CA 59.078 59.078 59.516 -0.438 RESID 56 (T): CB 70.956 70.956 71.661 -0.705 RESID 56 (T): H 7.421 7.421 7.680 -0.259 RESID 57 (D): N 119.012 119.012 123.404 -4.392 RESID 57 (D): HA 4.669 4.669 4.533 0.136 RESID 57 (D): C 176.660 176.660 177.001 -0.341 RESID 57 (D): CA 54.956 54.956 56.190 -1.234 RESID 57 (D): CB 40.615 40.615 41.062 -0.447 RESID 57 (D): H 8.227 8.227 8.503 -0.276 RESID 58 (R): N 112.926 112.926 116.920 -3.994 RESID 58 (R): HA 3.243 3.243 3.927 -0.684 RESID 58 (R): C 174.617 174.617 176.912 -2.295 RESID 58 (R): CA 57.402 57.402 57.455 -0.053 RESID 58 (R): CB 25.671 25.671 27.037 -1.366 RESID 58 (R): H 9.491 9.491 8.870 0.621 RESID 59 (C): N 113.341 113.341 113.419 -0.078 RESID 59 (C): HA 4.456 4.456 4.640 -0.184 RESID 59 (C): C 173.236 173.236 175.956 -2.720 RESID 59 (C): CA 56.422 56.422 58.752 -2.330 RESID 59 (C): CB 44.321 44.321 27.975 16.346 RESID 59 (C): H 7.797 7.797 7.940 -0.143 RESID 60 (N): N 121.757 121.757 120.904 0.853 RESID 60 (N): HA 4.724 4.724 4.679 0.045 RESID 60 (N): C 172.744 172.744 174.303 -1.559 RESID 60 (N): CA 52.040 52.040 51.682 0.358 RESID 60 (N): CB 36.021 36.021 36.672 -0.651 RESID 60 (N): H 9.079 9.079 8.647 0.432 N HA C CA CB H RESID 3 (C): -0.561 -0.016 -0.085 -7.495 9.141 -0.251 RESID 4 (H): -4.181 0.450 -0.153 -0.737 -3.376 0.243 RESID 5 (N): -2.684 -0.034 -2.447 -1.079 -2.336 0.154 RESID 6 (Q): 6.771 0.249 -0.744 -1.633 -3.845 1.334 RESID 7 (Q): -4.597 -0.377 -0.235 -0.452 -1.569 -0.192 RESID 8 (S): -5.566 -0.156 -1.398 -1.610 -0.514 0.572 RESID 9 (S): 1.180 0.094 -1.749 -1.504 -0.699 -0.158 RESID 10 (Q): -1.728 -0.103 -1.951 -0.442 -1.350 0.048 RESID 11 (P): ----- 0.077 -0.892 -1.574 -1.179 ----- RESID 12 (P): ----- -0.652 -0.112 -0.974 -0.799 ----- RESID 13 (T): -1.927 -0.110 1.731 -0.074 -0.077 0.110 RESID 14 (T): 2.621 0.233 -1.345 -1.321 -0.397 0.504 RESID 15 (K): -1.769 -0.009 -1.599 -1.589 -1.386 0.019 RESID 16 (T): 1.180 -0.305 -0.956 -0.413 -0.807 0.238 RESID 17 (C): -1.170 0.260 -0.714 -6.183 11.923 0.323 RESID 18 (S): -1.308 -0.097 -1.037 -0.534 -1.891 0.340 RESID 19 (G): -0.335 ----- -0.339 -1.112 ----- -0.182 RESID 20 (E): -1.036 -0.084 0.209 0.663 -1.466 -0.208 RESID 21 (T): 0.571 -0.071 0.091 -0.908 -0.795 0.342 RESID 22 (N): 0.970 0.127 -0.148 -0.999 1.059 -0.001 RESID 23 (C): -1.842 0.634 0.281 -6.978 9.987 0.209 RESID 24 (Y): -5.740 0.335 0.673 0.510 -0.964 -0.088 RESID 25 (K): 3.194 0.476 -2.173 -0.476 0.675 0.243 RESID 26 (K): 0.087 0.088 -1.615 -1.298 0.590 0.882 RESID 27 (W): -0.624 0.486 -0.872 -0.259 1.398 0.602 RESID 28 (W): 0.444 -0.125 -1.670 -0.358 -0.336 -0.141 RESID 29 (S): -1.662 0.690 -0.948 -0.898 0.114 -0.101 RESID 30 (D): 2.423 -0.140 0.847 -1.610 -1.664 0.562 RESID 31 (H): -1.305 -0.085 -1.216 -0.774 -3.005 0.335 RESID 32 (R): -0.086 -0.084 -0.065 -1.194 -2.114 0.311 RESID 33 (G): 3.329 ----- -1.109 -0.837 ----- 0.481 RESID 34 (T): 0.358 0.188 -1.134 -1.552 -0.226 0.131 RESID 35 (I): 3.593 0.055 -1.011 -1.302 -1.111 0.517 RESID 36 (I): -4.463 0.390 -0.195 -1.248 0.397 -0.720 RESID 37 (E): 0.701 0.006 -1.567 -0.991 0.411 0.677 RESID 38 (R): -0.612 0.454 -0.815 -1.256 -0.404 -0.045 RESID 39 (G): -2.571 ----- -0.679 0.465 ----- -0.573 RESID 40 (C): -1.668 0.549 -2.180 -4.207 16.729 0.021 RESID 41 (G): -1.939 ----- -2.290 -2.077 ----- 0.146 RESID 42 (C): -9.645 0.053 -2.552 -3.797 10.222 -0.445 RESID 43 (P): ----- -0.208 -1.748 -0.922 -0.871 ----- RESID 44 (K): -2.459 -0.326 0.458 -0.391 -2.063 -0.417 RESID 45 (V): -3.144 0.127 -0.882 -2.031 0.289 -0.107 RESID 46 (K): 1.360 -0.141 -2.225 -0.627 -0.337 -0.327 RESID 47 (P): ----- 0.088 -1.034 -1.086 -0.996 ----- RESID 48 (G): 1.467 ----- -1.063 -0.702 ----- 0.115 RESID 49 (V): -0.640 0.141 -1.301 -1.122 -0.210 0.003 RESID 50 (N): 1.003 -0.321 -1.091 0.179 -1.509 -0.134 RESID 51 (L): -0.620 -0.102 -0.571 -0.473 0.432 -0.101 RESID 52 (N): 2.134 0.169 -0.122 -0.563 0.339 0.701 RESID 53 (C): -0.130 -0.029 -3.681 -5.142 13.502 0.266 RESID 54 (C): -0.533 0.381 -0.004 -3.866 14.154 0.240 RESID 55 (R): -3.479 0.332 -0.710 0.497 1.806 -0.045 RESID 56 (T): -2.091 0.031 -0.535 -0.438 -0.705 -0.259 RESID 57 (D): -4.392 0.136 -0.341 -1.234 -0.447 -0.276 RESID 58 (R): -3.994 -0.684 -2.295 -0.053 -1.366 0.621 RESID 59 (C): -0.078 -0.184 -2.720 -2.330 16.346 -0.143 RESID 60 (N): 0.853 0.045 -1.559 0.358 -0.651 0.432 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 55 Average Difference: 0.764 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 64 Average Difference: -0.061 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.365 ppm Count: 59 Average Difference: 0.963 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 2.162 ppm Count: 59 Average Difference: 1.362 +/- 1.693 ppm DATA CS_STAT_INFO CB RMS: 5.178 ppm Count: 54 Average Difference: -1.232 +/- 5.077 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 55 Average Difference: -0.136 +/- 0.386 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.592 4.143 RESID 2 (E): HA 5.038 5.038 5.137 -0.099 RESID 2 (E): C 174.236 174.236 175.493 -1.257 RESID 2 (E): CA 53.432 53.432 54.438 -1.006 RESID 2 (E): CB 30.992 30.992 32.733 -1.741 RESID 2 (E): H 8.870 8.870 8.237 0.633 RESID 3 (C): N 120.495 120.495 120.864 -0.369 RESID 3 (C): HA 5.051 5.051 5.109 -0.058 RESID 3 (C): C 174.727 174.727 174.850 -0.123 RESID 3 (C): CA 50.417 50.417 57.788 -7.371 RESID 3 (C): CB 39.929 39.929 30.307 9.622 RESID 3 (C): H 8.664 8.664 8.914 -0.250 RESID 4 (H): N 120.439 120.439 123.434 -2.995 RESID 4 (H): HA 5.171 5.171 4.754 0.417 RESID 4 (H): C 175.445 175.445 175.599 -0.154 RESID 4 (H): CA 57.135 57.135 58.057 -0.922 RESID 4 (H): CB 27.353 27.353 30.838 -3.485 RESID 4 (H): H 9.647 9.647 9.457 0.190 RESID 5 (N): N 116.539 116.539 116.696 -0.157 RESID 5 (N): HA 4.798 4.798 4.908 -0.110 RESID 5 (N): C 173.159 173.159 175.490 -2.331 RESID 5 (N): CA 51.110 51.110 52.115 -1.005 RESID 5 (N): CB 37.952 37.952 40.471 -2.519 RESID 5 (N): H 8.284 8.284 8.257 0.027 RESID 6 (Q): N 126.434 126.434 119.881 6.553 RESID 6 (Q): HA 4.508 4.508 4.253 0.255 RESID 6 (Q): C 173.856 173.856 174.881 -1.025 RESID 6 (Q): CA 54.973 54.973 56.640 -1.667 RESID 6 (Q): CB 25.850 25.850 29.503 -3.653 RESID 6 (Q): H 9.069 9.069 7.818 1.251 RESID 7 (Q): N 121.867 121.867 124.327 -2.460 RESID 7 (Q): HA 4.735 4.735 5.345 -0.610 RESID 7 (Q): C 175.782 175.782 176.144 -0.362 RESID 7 (Q): CA 53.731 53.731 54.213 -0.482 RESID 7 (Q): CB 29.925 29.925 30.603 -0.678 RESID 7 (Q): H 8.393 8.393 8.518 -0.125 RESID 8 (S): N 116.084 116.084 119.660 -3.576 RESID 8 (S): HA 3.836 3.836 4.018 -0.182 RESID 8 (S): C 173.893 173.893 174.730 -0.837 RESID 8 (S): CA 59.315 59.315 60.383 -1.068 RESID 8 (S): CB 61.573 61.573 62.340 -0.766 RESID 8 (S): H 9.651 9.651 9.056 0.595 RESID 9 (S): N 119.720 119.720 118.761 0.959 RESID 9 (S): HA 4.623 4.623 4.422 0.201 RESID 9 (S): C 173.119 173.119 174.923 -1.804 RESID 9 (S): CA 56.718 56.718 58.314 -1.596 RESID 9 (S): CB 61.958 61.958 63.339 -1.381 RESID 9 (S): H 8.253 8.253 8.399 -0.146 RESID 10 (Q): N 121.130 121.130 122.688 -1.558 RESID 10 (Q): HA 4.297 4.297 4.417 -0.120 RESID 10 (Q): C 172.098 172.098 174.038 -1.940 RESID 10 (Q): CA 54.310 54.310 54.699 -0.389 RESID 10 (Q): CB 26.550 26.550 27.901 -1.351 RESID 10 (Q): H 8.038 8.038 8.022 0.016 RESID 11 (P): HA 4.529 4.529 4.457 0.072 RESID 11 (P): C 174.059 174.059 174.960 -0.901 RESID 11 (P): CA 60.718 60.718 62.295 -1.577 RESID 11 (P): CB 30.046 30.046 31.222 -1.176 RESID 12 (P): HA 3.775 3.775 4.461 -0.686 RESID 12 (P): C 175.895 175.895 176.235 -0.340 RESID 12 (P): CA 62.814 62.814 63.547 -0.733 RESID 12 (P): CB 31.256 31.256 32.234 -0.978 RESID 13 (T): N 113.795 113.795 114.361 -0.566 RESID 13 (T): HA 4.720 4.720 4.543 0.177 RESID 13 (T): C 174.613 174.613 172.938 1.675 RESID 13 (T): CA 59.608 59.608 60.161 -0.553 RESID 13 (T): CB 72.165 72.165 71.949 0.216 RESID 13 (T): H 7.918 7.918 7.974 -0.056 RESID 14 (T): N 113.678 113.678 107.953 5.725 RESID 14 (T): HA 4.996 4.996 4.694 0.302 RESID 14 (T): C 172.085 172.085 172.803 -0.718 RESID 14 (T): CA 59.268 59.268 60.128 -0.860 RESID 14 (T): CB 71.359 71.359 71.673 -0.314 RESID 14 (T): H 8.612 8.612 8.162 0.450 RESID 15 (K): N 118.848 118.848 121.979 -3.131 RESID 15 (K): HA 4.623 4.623 4.715 -0.092 RESID 15 (K): C 173.408 173.408 174.651 -1.243 RESID 15 (K): CA 53.470 53.470 54.919 -1.448 RESID 15 (K): CB 35.389 35.389 36.158 -0.769 RESID 15 (K): H 8.719 8.719 8.747 -0.028 RESID 16 (T): N 119.522 119.522 120.065 -0.543 RESID 16 (T): HA 4.466 4.466 4.561 -0.095 RESID 16 (T): C 173.947 173.947 174.783 -0.836 RESID 16 (T): CA 62.004 62.004 63.398 -1.394 RESID 16 (T): CB 68.162 68.162 69.179 -1.017 RESID 16 (T): H 8.568 8.568 8.263 0.305 RESID 17 (C): N 126.659 126.659 127.251 -0.592 RESID 17 (C): HA 4.801 4.801 4.527 0.274 RESID 17 (C): C 174.293 174.293 175.172 -0.879 RESID 17 (C): CA 52.113 52.113 58.320 -6.207 RESID 17 (C): CB 38.548 38.548 26.517 12.031 RESID 17 (C): H 8.806 8.806 8.405 0.401 RESID 18 (S): N 120.410 120.410 121.384 -0.974 RESID 18 (S): HA 4.478 4.478 4.566 -0.088 RESID 18 (S): C 174.252 174.252 175.292 -1.040 RESID 18 (S): CA 57.546 57.546 58.601 -1.055 RESID 18 (S): CB 61.955 61.955 64.096 -2.141 RESID 18 (S): H 8.896 8.896 8.655 0.241 RESID 19 (G): N 112.665 112.665 113.492 -0.827 RESID 19 (G): C 173.293 173.293 173.465 -0.172 RESID 19 (G): CA 44.670 44.670 45.422 -0.752 RESID 19 (G): H 8.571 8.571 8.737 -0.166 RESID 20 (E): N 118.512 118.512 119.049 -0.537 RESID 20 (E): HA 4.568 4.568 4.675 -0.107 RESID 20 (E): C 175.322 175.322 174.781 0.541 RESID 20 (E): CA 55.447 55.447 54.983 0.464 RESID 20 (E): CB 30.258 30.258 31.820 -1.562 RESID 20 (E): H 7.771 7.771 7.993 -0.222 RESID 21 (T): N 110.032 110.032 109.425 0.607 RESID 21 (T): HA 4.368 4.368 4.441 -0.073 RESID 21 (T): C 173.117 173.117 173.022 0.095 RESID 21 (T): CA 60.519 60.519 61.439 -0.920 RESID 21 (T): CB 68.968 68.968 69.769 -0.801 RESID 21 (T): H 8.675 8.675 8.336 0.339 RESID 22 (N): N 119.136 119.136 118.189 0.947 RESID 22 (N): HA 5.456 5.456 5.338 0.118 RESID 22 (N): C 173.107 173.107 173.273 -0.166 RESID 22 (N): CA 51.367 51.367 52.354 -0.987 RESID 22 (N): CB 43.937 43.937 42.881 1.056 RESID 22 (N): H 7.818 7.818 7.822 -0.004 RESID 23 (C): N 116.239 116.239 118.120 -1.881 RESID 23 (C): HA 5.612 5.612 4.977 0.635 RESID 23 (C): C 174.106 174.106 173.828 0.278 RESID 23 (C): CA 51.759 51.759 58.741 -6.982 RESID 23 (C): CB 38.731 38.731 28.711 10.020 RESID 23 (C): H 9.265 9.265 9.060 0.205 RESID 24 (Y): N 113.685 113.685 119.461 -5.776 RESID 24 (Y): HA 6.220 6.220 5.888 0.332 RESID 24 (Y): C 174.535 174.535 173.802 0.733 RESID 24 (Y): CA 55.456 55.456 54.969 0.487 RESID 24 (Y): CB 41.038 41.038 41.996 -0.958 RESID 24 (Y): H 8.741 8.741 8.842 -0.101 RESID 25 (K): N 125.693 125.693 122.445 3.248 RESID 25 (K): HA 5.087 5.087 4.613 0.474 RESID 25 (K): C 172.539 172.539 174.682 -2.143 RESID 25 (K): CA 55.316 55.316 55.942 -0.626 RESID 25 (K): CB 36.420 36.420 35.712 0.708 RESID 25 (K): H 9.104 9.104 8.798 0.306 RESID 26 (K): N 129.854 129.854 129.835 0.019 RESID 26 (K): HA 5.899 5.899 5.784 0.115 RESID 26 (K): C 173.815 173.815 175.305 -1.490 RESID 26 (K): CA 53.381 53.381 54.634 -1.253 RESID 26 (K): CB 37.099 37.099 36.508 0.591 RESID 26 (K): H 9.982 9.982 9.066 0.916 RESID 27 (W): N 123.412 123.412 124.066 -0.654 RESID 27 (W): HA 6.212 6.212 5.824 0.388 RESID 27 (W): C 172.810 172.810 173.747 -0.937 RESID 27 (W): CA 56.267 56.267 56.605 -0.338 RESID 27 (W): CB 33.374 33.374 32.006 1.368 RESID 27 (W): H 9.119 9.119 8.468 0.651 RESID 28 (W): N 120.984 120.984 121.291 -0.307 RESID 28 (W): HA 5.017 5.017 5.166 -0.149 RESID 28 (W): C 171.959 171.959 173.957 -1.998 RESID 28 (W): CA 56.106 56.106 56.506 -0.400 RESID 28 (W): CB 30.758 30.758 31.495 -0.737 RESID 28 (W): H 8.679 8.679 8.869 -0.190 RESID 29 (S): N 113.876 113.876 114.645 -0.769 RESID 29 (S): HA 5.246 5.246 4.513 0.733 RESID 29 (S): C 173.021 173.021 173.950 -0.929 RESID 29 (S): CA 56.493 56.493 57.365 -0.872 RESID 29 (S): CB 64.345 64.345 64.814 -0.469 RESID 29 (S): H 8.552 8.552 8.529 0.023 RESID 30 (D): N 125.122 125.122 120.290 4.832 RESID 30 (D): HA 4.825 4.825 4.841 -0.016 RESID 30 (D): C 175.923 175.923 175.162 0.761 RESID 30 (D): CA 52.176 52.176 53.116 -0.940 RESID 30 (D): CB 41.496 41.496 43.495 -1.999 RESID 30 (D): H 8.596 8.596 7.953 0.643 RESID 31 (H): N 117.632 117.632 119.137 -1.505 RESID 31 (H): HA 4.386 4.386 4.529 -0.143 RESID 31 (H): C 174.685 174.685 175.682 -0.997 RESID 31 (H): CA 57.535 57.535 57.947 -0.411 RESID 31 (H): CB 27.086 27.086 30.316 -3.230 RESID 31 (H): H 8.772 8.772 8.243 0.529 RESID 32 (R): N 117.896 117.896 118.895 -0.999 RESID 32 (R): HA 4.202 4.202 4.592 -0.390 RESID 32 (R): C 175.318 175.318 175.221 0.097 RESID 32 (R): CA 55.834 55.834 57.434 -1.600 RESID 32 (R): CB 29.508 29.508 31.927 -2.419 RESID 32 (R): H 8.678 8.678 8.584 0.094 RESID 33 (G): N 108.623 108.623 104.853 3.770 RESID 33 (G): C 171.412 171.412 172.587 -1.175 RESID 33 (G): CA 43.657 43.657 44.514 -0.857 RESID 33 (G): H 7.904 7.904 7.476 0.428 RESID 34 (T): N 117.635 117.635 117.436 0.199 RESID 34 (T): HA 4.623 4.623 4.396 0.227 RESID 34 (T): C 172.818 172.818 173.955 -1.137 RESID 34 (T): CA 61.783 61.783 63.072 -1.289 RESID 34 (T): CB 69.196 69.196 69.363 -0.167 RESID 34 (T): H 8.322 8.322 8.176 0.146 RESID 35 (I): N 131.385 131.385 127.902 3.483 RESID 35 (I): HA 3.877 3.877 3.829 0.048 RESID 35 (I): C 173.094 173.094 174.165 -1.071 RESID 35 (I): CA 59.088 59.088 60.333 -1.245 RESID 35 (I): CB 37.467 37.467 38.354 -0.887 RESID 35 (I): H 8.643 8.643 7.989 0.654 RESID 36 (I): N 121.317 121.317 125.443 -4.126 RESID 36 (I): HA 5.131 5.131 4.814 0.317 RESID 36 (I): C 174.646 174.646 174.847 -0.201 RESID 36 (I): CA 58.817 58.817 59.962 -1.145 RESID 36 (I): CB 40.952 40.952 40.737 0.215 RESID 36 (I): H 7.462 7.462 8.125 -0.663 RESID 37 (E): N 128.954 128.954 128.846 0.108 RESID 37 (E): HA 4.897 4.897 4.943 -0.046 RESID 37 (E): C 173.236 173.236 174.749 -1.513 RESID 37 (E): CA 53.724 53.724 54.964 -1.240 RESID 37 (E): CB 33.639 33.639 32.630 1.009 RESID 37 (E): H 9.888 9.888 9.482 0.406 RESID 38 (R): N 123.859 123.859 125.405 -1.546 RESID 38 (R): HA 4.835 4.835 4.410 0.425 RESID 38 (R): C 174.209 174.209 175.211 -1.002 RESID 38 (R): CA 52.930 52.930 54.102 -1.172 RESID 38 (R): CB 33.980 33.980 34.343 -0.363 RESID 38 (R): H 8.661 8.661 8.158 0.503 RESID 39 (G): N 104.392 104.392 107.277 -2.885 RESID 39 (G): C 171.159 171.159 171.883 -0.724 RESID 39 (G): CA 45.442 45.442 45.043 0.399 RESID 39 (G): H 6.267 6.267 6.886 -0.619 RESID 40 (C): N 118.836 118.836 120.747 -1.911 RESID 40 (C): HA 5.185 5.185 4.662 0.523 RESID 40 (C): C 174.093 174.093 176.196 -2.103 RESID 40 (C): CA 55.413 55.413 59.487 -4.074 RESID 40 (C): CB 43.610 43.610 26.951 16.659 RESID 40 (C): H 8.693 8.693 8.660 0.033 RESID 41 (G): N 111.168 111.168 113.190 -2.022 RESID 41 (G): C 169.975 169.975 172.251 -2.276 RESID 41 (G): CA 43.139 43.139 45.184 -2.045 RESID 41 (G): H 9.237 9.237 9.091 0.146 RESID 42 (C): N 113.121 113.121 120.989 -7.868 RESID 42 (C): HA 5.069 5.069 5.022 0.047 RESID 42 (C): C 170.387 170.387 173.269 -2.882 RESID 42 (C): CA 52.343 52.343 56.111 -3.768 RESID 42 (C): CB 36.986 36.986 25.950 11.036 RESID 42 (C): H 8.058 8.058 8.604 -0.546 RESID 43 (P): HA 4.255 4.255 4.554 -0.299 RESID 43 (P): C 173.571 173.571 175.540 -1.969 RESID 43 (P): CA 61.477 61.477 62.613 -1.136 RESID 43 (P): CB 31.517 31.517 32.451 -0.934 RESID 44 (K): N 116.977 116.977 119.277 -2.300 RESID 44 (K): HA 4.159 4.159 4.599 -0.440 RESID 44 (K): C 176.592 176.592 176.573 0.019 RESID 44 (K): CA 55.063 55.063 55.227 -0.164 RESID 44 (K): CB 31.648 31.648 33.763 -2.115 RESID 44 (K): H 7.767 7.767 8.214 -0.447 RESID 45 (V): N 116.938 116.938 118.459 -1.521 RESID 45 (V): HA 4.406 4.406 4.371 0.035 RESID 45 (V): C 174.435 174.435 175.323 -0.888 RESID 45 (V): CA 58.381 58.381 60.311 -1.930 RESID 45 (V): CB 34.085 34.085 33.649 0.436 RESID 45 (V): H 8.127 8.127 8.040 0.087 RESID 46 (K): N 122.896 122.896 121.674 1.222 RESID 46 (K): HA 4.396 4.396 4.524 -0.128 RESID 46 (K): C 172.594 172.594 174.690 -2.096 RESID 46 (K): CA 53.383 53.383 54.041 -0.658 RESID 46 (K): CB 31.283 31.283 31.668 -0.385 RESID 46 (K): H 7.863 7.863 8.175 -0.312 RESID 47 (P): HA 4.239 4.239 4.146 0.092 RESID 47 (P): C 176.608 176.608 177.689 -1.081 RESID 47 (P): CA 63.159 63.159 64.260 -1.101 RESID 47 (P): CB 30.650 30.650 31.640 -0.990 RESID 48 (G): N 112.179 112.179 110.670 1.509 RESID 48 (G): C 172.916 172.916 174.062 -1.146 RESID 48 (G): CA 44.122 44.122 44.803 -0.681 RESID 48 (G): H 8.585 8.585 8.469 0.116 RESID 49 (V): N 121.312 121.312 121.875 -0.563 RESID 49 (V): HA 4.036 4.036 3.873 0.163 RESID 49 (V): C 173.875 173.875 175.078 -1.203 RESID 49 (V): CA 61.147 61.147 62.565 -1.418 RESID 49 (V): CB 31.780 31.780 32.108 -0.328 RESID 49 (V): H 7.545 7.545 7.554 -0.009 RESID 50 (N): N 124.651 124.651 123.289 1.362 RESID 50 (N): HA 4.275 4.275 4.611 -0.336 RESID 50 (N): C 171.865 171.865 172.908 -1.043 RESID 50 (N): CA 52.193 52.193 51.961 0.232 RESID 50 (N): CB 37.780 37.780 39.370 -1.590 RESID 50 (N): H 8.216 8.216 8.271 -0.055 RESID 51 (L): N 122.116 122.116 122.747 -0.631 RESID 51 (L): HA 5.213 5.213 5.276 -0.063 RESID 51 (L): C 174.585 174.585 175.129 -0.544 RESID 51 (L): CA 53.287 53.287 53.766 -0.479 RESID 51 (L): CB 46.262 46.262 45.821 0.441 RESID 51 (L): H 8.096 8.096 8.191 -0.095 RESID 52 (N): N 124.854 124.854 122.688 2.166 RESID 52 (N): HA 5.166 5.166 4.989 0.177 RESID 52 (N): C 173.251 173.251 173.356 -0.105 RESID 52 (N): CA 51.886 51.886 52.446 -0.560 RESID 52 (N): CB 41.606 41.606 41.268 0.338 RESID 52 (N): H 9.387 9.387 8.661 0.726 RESID 53 (C): N 122.521 122.521 122.801 -0.280 RESID 53 (C): HA 5.847 5.847 5.885 -0.038 RESID 53 (C): C 171.442 171.442 175.153 -3.711 RESID 53 (C): CA 52.930 52.930 58.068 -5.138 RESID 53 (C): CB 42.537 42.537 28.909 13.628 RESID 53 (C): H 8.933 8.933 8.665 0.268 RESID 54 (C): N 120.045 120.045 120.805 -0.760 RESID 54 (C): HA 5.202 5.202 4.827 0.375 RESID 54 (C): C 173.402 173.402 173.419 -0.017 RESID 54 (C): CA 53.439 53.439 57.267 -3.828 RESID 54 (C): CB 45.084 45.084 30.950 14.134 RESID 54 (C): H 9.383 9.383 9.152 0.231 RESID 55 (R): N 118.394 118.394 121.824 -3.430 RESID 55 (R): HA 5.002 5.002 4.792 0.210 RESID 55 (R): C 174.778 174.778 175.480 -0.702 RESID 55 (R): CA 56.073 56.073 55.572 0.501 RESID 55 (R): CB 31.457 31.457 29.652 1.805 RESID 55 (R): H 8.786 8.786 8.831 -0.045 RESID 56 (T): N 110.430 110.430 112.485 -2.055 RESID 56 (T): HA 4.690 4.690 4.658 0.032 RESID 56 (T): C 172.583 172.583 173.123 -0.540 RESID 56 (T): CA 59.078 59.078 59.521 -0.443 RESID 56 (T): CB 70.956 70.956 71.669 -0.713 RESID 56 (T): H 7.421 7.421 7.683 -0.262 RESID 57 (D): N 119.012 119.012 123.410 -4.398 RESID 57 (D): HA 4.669 4.669 4.544 0.125 RESID 57 (D): C 176.660 176.660 177.026 -0.366 RESID 57 (D): CA 54.956 54.956 56.240 -1.284 RESID 57 (D): CB 40.615 40.615 41.085 -0.470 RESID 57 (D): H 8.227 8.227 8.509 -0.282 RESID 58 (R): N 112.926 112.926 116.773 -3.847 RESID 58 (R): HA 3.243 3.243 3.939 -0.696 RESID 58 (R): C 174.617 174.617 177.173 -2.556 RESID 58 (R): CA 57.402 57.402 57.494 -0.092 RESID 58 (R): CB 25.671 25.671 27.060 -1.389 RESID 58 (R): H 9.491 9.491 8.877 0.614 RESID 59 (C): N 113.341 113.341 113.952 -0.611 RESID 59 (C): HA 4.456 4.456 4.543 -0.087 RESID 59 (C): C 173.236 173.236 175.644 -2.408 RESID 59 (C): CA 56.422 56.422 58.925 -2.503 RESID 59 (C): CB 44.321 44.321 27.514 16.807 RESID 59 (C): H 7.797 7.797 8.023 -0.226 RESID 60 (N): N 121.757 121.757 119.845 1.912 RESID 60 (N): HA 4.724 4.724 4.640 0.084 RESID 60 (N): C 172.744 172.744 173.687 -0.943 RESID 60 (N): CA 52.040 52.040 52.444 -0.404 RESID 60 (N): CB 36.021 36.021 36.657 -0.636 RESID 60 (N): H 9.079 9.079 8.558 0.521 N HA C CA CB H RESID 3 (C): -0.369 -0.058 -0.123 -7.371 9.622 -0.250 RESID 4 (H): -2.995 0.417 -0.154 -0.922 -3.485 0.190 RESID 5 (N): -0.157 -0.110 -2.331 -1.005 -2.519 0.027 RESID 6 (Q): 6.553 0.255 -1.025 -1.667 -3.653 1.251 RESID 7 (Q): -2.460 -0.610 -0.362 -0.482 -0.678 -0.125 RESID 8 (S): -3.576 -0.182 -0.837 -1.068 -0.766 0.595 RESID 9 (S): 0.959 0.201 -1.804 -1.596 -1.381 -0.146 RESID 10 (Q): -1.558 -0.120 -1.940 -0.389 -1.351 0.016 RESID 11 (P): ----- 0.072 -0.901 -1.577 -1.176 ----- RESID 12 (P): ----- -0.686 -0.340 -0.733 -0.978 ----- RESID 13 (T): -0.566 0.177 1.675 -0.553 0.216 -0.056 RESID 14 (T): 5.725 0.302 -0.718 -0.860 -0.314 0.450 RESID 15 (K): -3.131 -0.092 -1.243 -1.448 -0.769 -0.028 RESID 16 (T): -0.543 -0.095 -0.836 -1.394 -1.017 0.305 RESID 17 (C): -0.592 0.274 -0.879 -6.207 12.031 0.401 RESID 18 (S): -0.974 -0.088 -1.040 -1.055 -2.141 0.241 RESID 19 (G): -0.827 ----- -0.172 -0.752 ----- -0.166 RESID 20 (E): -0.537 -0.107 0.541 0.464 -1.562 -0.222 RESID 21 (T): 0.607 -0.073 0.095 -0.920 -0.801 0.339 RESID 22 (N): 0.947 0.118 -0.166 -0.987 1.056 -0.004 RESID 23 (C): -1.881 0.635 0.278 -6.982 10.020 0.205 RESID 24 (Y): -5.776 0.332 0.733 0.487 -0.958 -0.101 RESID 25 (K): 3.248 0.474 -2.143 -0.626 0.708 0.306 RESID 26 (K): 0.019 0.115 -1.490 -1.253 0.591 0.916 RESID 27 (W): -0.654 0.388 -0.937 -0.338 1.368 0.651 RESID 28 (W): -0.307 -0.149 -1.998 -0.400 -0.737 -0.190 RESID 29 (S): -0.769 0.733 -0.929 -0.872 -0.469 0.023 RESID 30 (D): 4.832 -0.016 0.761 -0.940 -1.999 0.643 RESID 31 (H): -1.505 -0.143 -0.997 -0.411 -3.230 0.529 RESID 32 (R): -0.999 -0.390 0.097 -1.600 -2.419 0.094 RESID 33 (G): 3.770 ----- -1.175 -0.857 ----- 0.428 RESID 34 (T): 0.199 0.227 -1.137 -1.289 -0.167 0.146 RESID 35 (I): 3.483 0.048 -1.071 -1.245 -0.887 0.654 RESID 36 (I): -4.126 0.317 -0.201 -1.145 0.215 -0.663 RESID 37 (E): 0.108 -0.046 -1.513 -1.240 1.009 0.406 RESID 38 (R): -1.546 0.425 -1.002 -1.172 -0.363 0.503 RESID 39 (G): -2.885 ----- -0.724 0.399 ----- -0.619 RESID 40 (C): -1.911 0.523 -2.103 -4.074 16.659 0.033 RESID 41 (G): -2.022 ----- -2.276 -2.045 ----- 0.146 RESID 42 (C): -7.868 0.047 -2.882 -3.768 11.036 -0.546 RESID 43 (P): ----- -0.299 -1.969 -1.136 -0.934 ----- RESID 44 (K): -2.300 -0.440 0.019 -0.164 -2.115 -0.447 RESID 45 (V): -1.521 0.035 -0.888 -1.930 0.436 0.087 RESID 46 (K): 1.222 -0.128 -2.096 -0.658 -0.385 -0.312 RESID 47 (P): ----- 0.092 -1.081 -1.101 -0.990 ----- RESID 48 (G): 1.509 ----- -1.146 -0.681 ----- 0.116 RESID 49 (V): -0.563 0.163 -1.203 -1.418 -0.328 -0.009 RESID 50 (N): 1.362 -0.336 -1.043 0.232 -1.590 -0.055 RESID 51 (L): -0.631 -0.063 -0.544 -0.479 0.441 -0.095 RESID 52 (N): 2.166 0.177 -0.105 -0.560 0.338 0.726 RESID 53 (C): -0.280 -0.038 -3.711 -5.138 13.628 0.268 RESID 54 (C): -0.760 0.375 -0.017 -3.828 14.134 0.231 RESID 55 (R): -3.430 0.210 -0.702 0.501 1.805 -0.045 RESID 56 (T): -2.055 0.032 -0.540 -0.443 -0.713 -0.262 RESID 57 (D): -4.398 0.125 -0.366 -1.284 -0.470 -0.282 RESID 58 (R): -3.847 -0.696 -2.556 -0.092 -1.389 0.614 RESID 59 (C): -0.611 -0.087 -2.408 -2.503 16.807 -0.226 RESID 60 (N): 1.912 0.084 -0.943 -0.404 -0.636 0.521 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 55 Average Difference: 0.512 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 64 Average Difference: -0.050 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 59 Average Difference: 0.946 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 2.150 ppm Count: 59 Average Difference: 1.390 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 5.271 ppm Count: 54 Average Difference: -1.241 +/- 5.171 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 55 Average Difference: -0.143 +/- 0.390 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.982 3.753 RESID 2 (E): HA 5.038 5.038 5.186 -0.148 RESID 2 (E): C 174.236 174.236 175.689 -1.453 RESID 2 (E): CA 53.432 53.432 54.426 -0.994 RESID 2 (E): CB 30.992 30.992 32.362 -1.370 RESID 2 (E): H 8.870 8.870 8.243 0.627 RESID 3 (C): N 120.495 120.495 120.760 -0.265 RESID 3 (C): HA 5.051 5.051 5.052 -0.001 RESID 3 (C): C 174.727 174.727 174.665 0.062 RESID 3 (C): CA 50.417 50.417 57.834 -7.417 RESID 3 (C): CB 39.929 39.929 30.556 9.373 RESID 3 (C): H 8.664 8.664 8.886 -0.222 RESID 4 (H): N 120.439 120.439 124.142 -3.703 RESID 4 (H): HA 5.171 5.171 4.742 0.429 RESID 4 (H): C 175.445 175.445 175.755 -0.310 RESID 4 (H): CA 57.135 57.135 57.870 -0.735 RESID 4 (H): CB 27.353 27.353 30.741 -3.388 RESID 4 (H): H 9.647 9.647 9.451 0.196 RESID 5 (N): N 116.539 116.539 119.022 -2.483 RESID 5 (N): HA 4.798 4.798 4.920 -0.122 RESID 5 (N): C 173.159 173.159 174.953 -1.794 RESID 5 (N): CA 51.110 51.110 52.050 -0.940 RESID 5 (N): CB 37.952 37.952 40.414 -2.462 RESID 5 (N): H 8.284 8.284 8.060 0.224 RESID 6 (Q): N 126.434 126.434 117.897 8.537 RESID 6 (Q): HA 4.508 4.508 4.372 0.136 RESID 6 (Q): C 173.856 173.856 174.825 -0.969 RESID 6 (Q): CA 54.973 54.973 55.924 -0.951 RESID 6 (Q): CB 25.850 25.850 29.576 -3.726 RESID 6 (Q): H 9.069 9.069 7.806 1.263 RESID 7 (Q): N 121.867 121.867 123.764 -1.897 RESID 7 (Q): HA 4.735 4.735 4.887 -0.152 RESID 7 (Q): C 175.782 175.782 176.127 -0.345 RESID 7 (Q): CA 53.731 53.731 53.881 -0.150 RESID 7 (Q): CB 29.925 29.925 31.502 -1.577 RESID 7 (Q): H 8.393 8.393 8.459 -0.066 RESID 8 (S): N 116.084 116.084 120.074 -3.990 RESID 8 (S): HA 3.836 3.836 4.023 -0.187 RESID 8 (S): C 173.893 173.893 174.784 -0.891 RESID 8 (S): CA 59.315 59.315 60.914 -1.599 RESID 8 (S): CB 61.573 61.573 62.363 -0.790 RESID 8 (S): H 9.651 9.651 9.019 0.632 RESID 9 (S): N 119.720 119.720 118.148 1.572 RESID 9 (S): HA 4.623 4.623 4.538 0.085 RESID 9 (S): C 173.119 173.119 174.722 -1.603 RESID 9 (S): CA 56.718 56.718 58.306 -1.587 RESID 9 (S): CB 61.958 61.958 63.641 -1.683 RESID 9 (S): H 8.253 8.253 8.404 -0.151 RESID 10 (Q): N 121.130 121.130 122.401 -1.271 RESID 10 (Q): HA 4.297 4.297 4.159 0.138 RESID 10 (Q): C 172.098 172.098 173.684 -1.586 RESID 10 (Q): CA 54.310 54.310 55.275 -0.965 RESID 10 (Q): CB 26.550 26.550 28.139 -1.589 RESID 10 (Q): H 8.038 8.038 7.473 0.565 RESID 11 (P): HA 4.529 4.529 4.452 0.077 RESID 11 (P): C 174.059 174.059 174.913 -0.854 RESID 11 (P): CA 60.718 60.718 62.268 -1.550 RESID 11 (P): CB 30.046 30.046 31.400 -1.354 RESID 12 (P): HA 3.775 3.775 4.359 -0.584 RESID 12 (P): C 175.895 175.895 175.957 -0.062 RESID 12 (P): CA 62.814 62.814 63.745 -0.931 RESID 12 (P): CB 31.256 31.256 32.252 -0.996 RESID 13 (T): N 113.795 113.795 117.652 -3.857 RESID 13 (T): HA 4.720 4.720 4.729 -0.009 RESID 13 (T): C 174.613 174.613 172.653 1.960 RESID 13 (T): CA 59.608 59.608 59.813 -0.205 RESID 13 (T): CB 72.165 72.165 71.792 0.373 RESID 13 (T): H 7.918 7.918 8.297 -0.379 RESID 14 (T): N 113.678 113.678 110.466 3.212 RESID 14 (T): HA 4.996 4.996 4.680 0.316 RESID 14 (T): C 172.085 172.085 173.457 -1.372 RESID 14 (T): CA 59.268 59.268 60.804 -1.536 RESID 14 (T): CB 71.359 71.359 72.060 -0.701 RESID 14 (T): H 8.612 8.612 8.023 0.589 RESID 15 (K): N 118.848 118.848 119.257 -0.409 RESID 15 (K): HA 4.623 4.623 4.620 0.003 RESID 15 (K): C 173.408 173.408 175.393 -1.985 RESID 15 (K): CA 53.470 53.470 55.275 -1.805 RESID 15 (K): CB 35.389 35.389 35.047 0.342 RESID 15 (K): H 8.719 8.719 8.719 -0.000 RESID 16 (T): N 119.522 119.522 119.012 0.510 RESID 16 (T): HA 4.466 4.466 4.573 -0.107 RESID 16 (T): C 173.947 173.947 175.056 -1.109 RESID 16 (T): CA 62.004 62.004 63.294 -1.290 RESID 16 (T): CB 68.162 68.162 69.032 -0.870 RESID 16 (T): H 8.568 8.568 8.320 0.248 RESID 17 (C): N 126.659 126.659 126.834 -0.175 RESID 17 (C): HA 4.801 4.801 4.495 0.306 RESID 17 (C): C 174.293 174.293 175.172 -0.879 RESID 17 (C): CA 52.113 52.113 58.420 -6.307 RESID 17 (C): CB 38.548 38.548 26.168 12.380 RESID 17 (C): H 8.806 8.806 8.555 0.251 RESID 18 (S): N 120.410 120.410 121.290 -0.880 RESID 18 (S): HA 4.478 4.478 4.509 -0.031 RESID 18 (S): C 174.252 174.252 175.435 -1.183 RESID 18 (S): CA 57.546 57.546 58.753 -1.207 RESID 18 (S): CB 61.955 61.955 63.673 -1.718 RESID 18 (S): H 8.896 8.896 8.437 0.459 RESID 19 (G): N 112.665 112.665 114.413 -1.748 RESID 19 (G): C 173.293 173.293 173.606 -0.313 RESID 19 (G): CA 44.670 44.670 45.604 -0.934 RESID 19 (G): H 8.571 8.571 8.767 -0.196 RESID 20 (E): N 118.512 118.512 119.189 -0.677 RESID 20 (E): HA 4.568 4.568 4.640 -0.072 RESID 20 (E): C 175.322 175.322 175.301 0.021 RESID 20 (E): CA 55.447 55.447 54.844 0.603 RESID 20 (E): CB 30.258 30.258 31.629 -1.371 RESID 20 (E): H 7.771 7.771 7.999 -0.228 RESID 21 (T): N 110.032 110.032 108.825 1.207 RESID 21 (T): HA 4.368 4.368 4.455 -0.087 RESID 21 (T): C 173.117 173.117 173.100 0.017 RESID 21 (T): CA 60.519 60.519 61.319 -0.800 RESID 21 (T): CB 68.968 68.968 69.678 -0.710 RESID 21 (T): H 8.675 8.675 8.278 0.397 RESID 22 (N): N 119.136 119.136 118.821 0.315 RESID 22 (N): HA 5.456 5.456 5.362 0.094 RESID 22 (N): C 173.107 173.107 173.297 -0.190 RESID 22 (N): CA 51.367 51.367 52.352 -0.985 RESID 22 (N): CB 43.937 43.937 42.673 1.264 RESID 22 (N): H 7.818 7.818 7.844 -0.026 RESID 23 (C): N 116.239 116.239 118.114 -1.875 RESID 23 (C): HA 5.612 5.612 4.964 0.648 RESID 23 (C): C 174.106 174.106 173.844 0.262 RESID 23 (C): CA 51.759 51.759 58.720 -6.961 RESID 23 (C): CB 38.731 38.731 28.710 10.021 RESID 23 (C): H 9.265 9.265 9.060 0.205 RESID 24 (Y): N 113.685 113.685 119.452 -5.767 RESID 24 (Y): HA 6.220 6.220 5.863 0.357 RESID 24 (Y): C 174.535 174.535 173.872 0.663 RESID 24 (Y): CA 55.456 55.456 54.935 0.521 RESID 24 (Y): CB 41.038 41.038 41.826 -0.788 RESID 24 (Y): H 8.741 8.741 8.763 -0.022 RESID 25 (K): N 125.693 125.693 122.717 2.976 RESID 25 (K): HA 5.087 5.087 4.672 0.415 RESID 25 (K): C 172.539 172.539 175.238 -2.699 RESID 25 (K): CA 55.316 55.316 55.821 -0.505 RESID 25 (K): CB 36.420 36.420 35.267 1.153 RESID 25 (K): H 9.104 9.104 8.845 0.259 RESID 26 (K): N 129.854 129.854 128.211 1.643 RESID 26 (K): HA 5.899 5.899 5.887 0.012 RESID 26 (K): C 173.815 173.815 176.053 -2.238 RESID 26 (K): CA 53.381 53.381 54.725 -1.344 RESID 26 (K): CB 37.099 37.099 35.420 1.679 RESID 26 (K): H 9.982 9.982 9.009 0.973 RESID 27 (W): N 123.412 123.412 122.009 1.403 RESID 27 (W): HA 6.212 6.212 5.721 0.491 RESID 27 (W): C 172.810 172.810 173.592 -0.782 RESID 27 (W): CA 56.267 56.267 56.914 -0.647 RESID 27 (W): CB 33.374 33.374 32.511 0.863 RESID 27 (W): H 9.119 9.119 8.685 0.434 RESID 28 (W): N 120.984 120.984 121.137 -0.153 RESID 28 (W): HA 5.017 5.017 5.132 -0.115 RESID 28 (W): C 171.959 171.959 173.649 -1.690 RESID 28 (W): CA 56.106 56.106 56.375 -0.269 RESID 28 (W): CB 30.758 30.758 31.313 -0.555 RESID 28 (W): H 8.679 8.679 8.828 -0.149 RESID 29 (S): N 113.876 113.876 115.242 -1.366 RESID 29 (S): HA 5.246 5.246 4.486 0.760 RESID 29 (S): C 173.021 173.021 173.860 -0.839 RESID 29 (S): CA 56.493 56.493 57.148 -0.655 RESID 29 (S): CB 64.345 64.345 64.245 0.100 RESID 29 (S): H 8.552 8.552 8.581 -0.028 RESID 30 (D): N 125.122 125.122 121.413 3.709 RESID 30 (D): HA 4.825 4.825 4.815 0.010 RESID 30 (D): C 175.923 175.923 175.452 0.471 RESID 30 (D): CA 52.176 52.176 53.079 -0.903 RESID 30 (D): CB 41.496 41.496 43.471 -1.976 RESID 30 (D): H 8.596 8.596 8.009 0.587 RESID 31 (H): N 117.632 117.632 117.475 0.157 RESID 31 (H): HA 4.386 4.386 4.445 -0.059 RESID 31 (H): C 174.685 174.685 175.927 -1.242 RESID 31 (H): CA 57.535 57.535 57.914 -0.379 RESID 31 (H): CB 27.086 27.086 30.254 -3.168 RESID 31 (H): H 8.772 8.772 8.584 0.188 RESID 32 (R): N 117.896 117.896 118.150 -0.254 RESID 32 (R): HA 4.202 4.202 4.556 -0.354 RESID 32 (R): C 175.318 175.318 176.574 -1.256 RESID 32 (R): CA 55.834 55.834 55.957 -0.123 RESID 32 (R): CB 29.508 29.508 32.366 -2.858 RESID 32 (R): H 8.678 8.678 8.059 0.619 RESID 33 (G): N 108.623 108.623 106.863 1.760 RESID 33 (G): C 171.412 171.412 172.773 -1.361 RESID 33 (G): CA 43.657 43.657 44.659 -1.002 RESID 33 (G): H 7.904 7.904 7.493 0.411 RESID 34 (T): N 117.635 117.635 116.557 1.078 RESID 34 (T): HA 4.623 4.623 4.549 0.074 RESID 34 (T): C 172.818 172.818 174.384 -1.566 RESID 34 (T): CA 61.783 61.783 62.829 -1.046 RESID 34 (T): CB 69.196 69.196 68.637 0.559 RESID 34 (T): H 8.322 8.322 8.259 0.063 RESID 35 (I): N 131.385 131.385 128.256 3.129 RESID 35 (I): HA 3.877 3.877 3.839 0.038 RESID 35 (I): C 173.094 173.094 174.112 -1.018 RESID 35 (I): CA 59.088 59.088 60.536 -1.448 RESID 35 (I): CB 37.467 37.467 38.118 -0.651 RESID 35 (I): H 8.643 8.643 7.968 0.675 RESID 36 (I): N 121.317 121.317 126.393 -5.076 RESID 36 (I): HA 5.131 5.131 4.716 0.415 RESID 36 (I): C 174.646 174.646 174.867 -0.221 RESID 36 (I): CA 58.817 58.817 59.951 -1.134 RESID 36 (I): CB 40.952 40.952 40.597 0.355 RESID 36 (I): H 7.462 7.462 8.089 -0.627 RESID 37 (E): N 128.954 128.954 128.416 0.538 RESID 37 (E): HA 4.897 4.897 4.911 -0.014 RESID 37 (E): C 173.236 173.236 174.728 -1.492 RESID 37 (E): CA 53.724 53.724 54.666 -0.942 RESID 37 (E): CB 33.639 33.639 33.103 0.535 RESID 37 (E): H 9.888 9.888 9.359 0.529 RESID 38 (R): N 123.859 123.859 124.354 -0.495 RESID 38 (R): HA 4.835 4.835 4.429 0.406 RESID 38 (R): C 174.209 174.209 174.846 -0.637 RESID 38 (R): CA 52.930 52.930 53.958 -1.028 RESID 38 (R): CB 33.980 33.980 34.349 -0.369 RESID 38 (R): H 8.661 8.661 8.077 0.584 RESID 39 (G): N 104.392 104.392 106.687 -2.295 RESID 39 (G): C 171.159 171.159 171.786 -0.627 RESID 39 (G): CA 45.442 45.442 44.822 0.620 RESID 39 (G): H 6.267 6.267 6.568 -0.301 RESID 40 (C): N 118.836 118.836 121.287 -2.451 RESID 40 (C): HA 5.185 5.185 4.709 0.476 RESID 40 (C): C 174.093 174.093 175.851 -1.758 RESID 40 (C): CA 55.413 55.413 59.286 -3.873 RESID 40 (C): CB 43.610 43.610 27.170 16.440 RESID 40 (C): H 8.693 8.693 8.760 -0.067 RESID 41 (G): N 111.168 111.168 113.094 -1.926 RESID 41 (G): C 169.975 169.975 172.193 -2.218 RESID 41 (G): CA 43.139 43.139 45.081 -1.942 RESID 41 (G): H 9.237 9.237 8.953 0.284 RESID 42 (C): N 113.121 113.121 121.016 -7.895 RESID 42 (C): HA 5.069 5.069 5.022 0.046 RESID 42 (C): C 170.387 170.387 173.253 -2.866 RESID 42 (C): CA 52.343 52.343 56.127 -3.784 RESID 42 (C): CB 36.986 36.986 25.957 11.029 RESID 42 (C): H 8.058 8.058 8.615 -0.557 RESID 43 (P): HA 4.255 4.255 4.513 -0.258 RESID 43 (P): C 173.571 173.571 175.308 -1.737 RESID 43 (P): CA 61.477 61.477 62.706 -1.229 RESID 43 (P): CB 31.517 31.517 32.394 -0.877 RESID 44 (K): N 116.977 116.977 120.078 -3.101 RESID 44 (K): HA 4.159 4.159 4.495 -0.336 RESID 44 (K): C 176.592 176.592 176.263 0.329 RESID 44 (K): CA 55.063 55.063 55.400 -0.337 RESID 44 (K): CB 31.648 31.648 33.523 -1.875 RESID 44 (K): H 7.767 7.767 8.031 -0.264 RESID 45 (V): N 116.938 116.938 118.034 -1.096 RESID 45 (V): HA 4.406 4.406 4.192 0.214 RESID 45 (V): C 174.435 174.435 175.598 -1.163 RESID 45 (V): CA 58.381 58.381 60.429 -2.048 RESID 45 (V): CB 34.085 34.085 33.346 0.739 RESID 45 (V): H 8.127 8.127 8.120 0.007 RESID 46 (K): N 122.896 122.896 121.996 0.900 RESID 46 (K): HA 4.396 4.396 4.542 -0.146 RESID 46 (K): C 172.594 172.594 174.806 -2.212 RESID 46 (K): CA 53.383 53.383 54.043 -0.660 RESID 46 (K): CB 31.283 31.283 31.605 -0.322 RESID 46 (K): H 7.863 7.863 8.155 -0.292 RESID 47 (P): HA 4.239 4.239 4.148 0.091 RESID 47 (P): C 176.608 176.608 177.643 -1.035 RESID 47 (P): CA 63.159 63.159 64.250 -1.091 RESID 47 (P): CB 30.650 30.650 31.634 -0.984 RESID 48 (G): N 112.179 112.179 111.822 0.357 RESID 48 (G): C 172.916 172.916 173.862 -0.946 RESID 48 (G): CA 44.122 44.122 44.749 -0.627 RESID 48 (G): H 8.585 8.585 8.495 0.090 RESID 49 (V): N 121.312 121.312 122.371 -1.059 RESID 49 (V): HA 4.036 4.036 3.899 0.137 RESID 49 (V): C 173.875 173.875 175.070 -1.195 RESID 49 (V): CA 61.147 61.147 61.903 -0.756 RESID 49 (V): CB 31.780 31.780 31.823 -0.043 RESID 49 (V): H 7.545 7.545 7.635 -0.090 RESID 50 (N): N 124.651 124.651 123.499 1.152 RESID 50 (N): HA 4.275 4.275 4.589 -0.314 RESID 50 (N): C 171.865 171.865 172.900 -1.035 RESID 50 (N): CA 52.193 52.193 51.884 0.309 RESID 50 (N): CB 37.780 37.780 39.368 -1.588 RESID 50 (N): H 8.216 8.216 8.286 -0.070 RESID 51 (L): N 122.116 122.116 123.051 -0.935 RESID 51 (L): HA 5.213 5.213 5.350 -0.137 RESID 51 (L): C 174.585 174.585 175.195 -0.610 RESID 51 (L): CA 53.287 53.287 53.549 -0.262 RESID 51 (L): CB 46.262 46.262 45.830 0.432 RESID 51 (L): H 8.096 8.096 8.203 -0.107 RESID 52 (N): N 124.854 124.854 122.812 2.042 RESID 52 (N): HA 5.166 5.166 4.980 0.186 RESID 52 (N): C 173.251 173.251 173.319 -0.068 RESID 52 (N): CA 51.886 51.886 52.420 -0.534 RESID 52 (N): CB 41.606 41.606 41.079 0.527 RESID 52 (N): H 9.387 9.387 8.750 0.637 RESID 53 (C): N 122.521 122.521 122.332 0.189 RESID 53 (C): HA 5.847 5.847 5.824 0.023 RESID 53 (C): C 171.442 171.442 175.148 -3.706 RESID 53 (C): CA 52.930 52.930 58.174 -5.244 RESID 53 (C): CB 42.537 42.537 28.948 13.589 RESID 53 (C): H 8.933 8.933 8.638 0.295 RESID 54 (C): N 120.045 120.045 120.559 -0.514 RESID 54 (C): HA 5.202 5.202 4.817 0.385 RESID 54 (C): C 173.402 173.402 173.406 -0.004 RESID 54 (C): CA 53.439 53.439 57.322 -3.883 RESID 54 (C): CB 45.084 45.084 30.910 14.174 RESID 54 (C): H 9.383 9.383 9.141 0.242 RESID 55 (R): N 118.394 118.394 121.852 -3.458 RESID 55 (R): HA 5.002 5.002 4.665 0.337 RESID 55 (R): C 174.778 174.778 175.485 -0.707 RESID 55 (R): CA 56.073 56.073 55.577 0.496 RESID 55 (R): CB 31.457 31.457 29.644 1.813 RESID 55 (R): H 8.786 8.786 8.829 -0.043 RESID 56 (T): N 110.430 110.430 112.544 -2.114 RESID 56 (T): HA 4.690 4.690 4.659 0.031 RESID 56 (T): C 172.583 172.583 173.137 -0.554 RESID 56 (T): CA 59.078 59.078 59.506 -0.428 RESID 56 (T): CB 70.956 70.956 71.647 -0.691 RESID 56 (T): H 7.421 7.421 7.678 -0.257 RESID 57 (D): N 119.012 119.012 123.434 -4.422 RESID 57 (D): HA 4.669 4.669 4.532 0.137 RESID 57 (D): C 176.660 176.660 177.009 -0.349 RESID 57 (D): CA 54.956 54.956 56.207 -1.251 RESID 57 (D): CB 40.615 40.615 41.060 -0.445 RESID 57 (D): H 8.227 8.227 8.505 -0.278 RESID 58 (R): N 112.926 112.926 116.797 -3.871 RESID 58 (R): HA 3.243 3.243 3.929 -0.686 RESID 58 (R): C 174.617 174.617 177.124 -2.507 RESID 58 (R): CA 57.402 57.402 57.468 -0.066 RESID 58 (R): CB 25.671 25.671 27.046 -1.375 RESID 58 (R): H 9.491 9.491 8.900 0.591 RESID 59 (C): N 113.341 113.341 113.918 -0.577 RESID 59 (C): HA 4.456 4.456 4.541 -0.085 RESID 59 (C): C 173.236 173.236 175.662 -2.426 RESID 59 (C): CA 56.422 56.422 58.882 -2.459 RESID 59 (C): CB 44.321 44.321 27.504 16.817 RESID 59 (C): H 7.797 7.797 8.012 -0.215 RESID 60 (N): N 121.757 121.757 119.594 2.163 RESID 60 (N): HA 4.724 4.724 4.631 0.093 RESID 60 (N): C 172.744 172.744 173.726 -0.982 RESID 60 (N): CA 52.040 52.040 52.391 -0.351 RESID 60 (N): CB 36.021 36.021 36.722 -0.701 RESID 60 (N): H 9.079 9.079 8.563 0.516 N HA C CA CB H RESID 3 (C): -0.265 -0.001 0.062 -7.417 9.373 -0.222 RESID 4 (H): -3.703 0.429 -0.310 -0.735 -3.388 0.196 RESID 5 (N): -2.483 -0.122 -1.794 -0.940 -2.462 0.224 RESID 6 (Q): 8.537 0.136 -0.969 -0.951 -3.726 1.263 RESID 7 (Q): -1.897 -0.152 -0.345 -0.150 -1.577 -0.066 RESID 8 (S): -3.990 -0.187 -0.891 -1.599 -0.790 0.632 RESID 9 (S): 1.572 0.085 -1.603 -1.587 -1.683 -0.151 RESID 10 (Q): -1.271 0.138 -1.586 -0.965 -1.589 0.565 RESID 11 (P): ----- 0.077 -0.854 -1.550 -1.354 ----- RESID 12 (P): ----- -0.584 -0.062 -0.931 -0.996 ----- RESID 13 (T): -3.857 -0.009 1.960 -0.205 0.373 -0.379 RESID 14 (T): 3.212 0.316 -1.372 -1.536 -0.701 0.589 RESID 15 (K): -0.409 0.003 -1.985 -1.805 0.342 -0.000 RESID 16 (T): 0.510 -0.107 -1.109 -1.290 -0.870 0.248 RESID 17 (C): -0.175 0.306 -0.879 -6.307 12.380 0.251 RESID 18 (S): -0.880 -0.031 -1.183 -1.207 -1.718 0.459 RESID 19 (G): -1.748 ----- -0.313 -0.934 ----- -0.196 RESID 20 (E): -0.677 -0.072 0.021 0.603 -1.371 -0.228 RESID 21 (T): 1.207 -0.087 0.017 -0.800 -0.710 0.397 RESID 22 (N): 0.315 0.094 -0.190 -0.985 1.264 -0.026 RESID 23 (C): -1.875 0.648 0.262 -6.961 10.021 0.205 RESID 24 (Y): -5.767 0.357 0.663 0.521 -0.788 -0.022 RESID 25 (K): 2.976 0.415 -2.699 -0.505 1.153 0.259 RESID 26 (K): 1.643 0.012 -2.238 -1.344 1.679 0.973 RESID 27 (W): 1.403 0.491 -0.782 -0.647 0.863 0.434 RESID 28 (W): -0.153 -0.115 -1.690 -0.269 -0.555 -0.149 RESID 29 (S): -1.366 0.760 -0.839 -0.655 0.100 -0.028 RESID 30 (D): 3.709 0.010 0.471 -0.903 -1.976 0.587 RESID 31 (H): 0.157 -0.059 -1.242 -0.379 -3.168 0.188 RESID 32 (R): -0.254 -0.354 -1.256 -0.123 -2.858 0.619 RESID 33 (G): 1.760 ----- -1.361 -1.002 ----- 0.411 RESID 34 (T): 1.078 0.074 -1.566 -1.046 0.559 0.063 RESID 35 (I): 3.129 0.038 -1.018 -1.448 -0.651 0.675 RESID 36 (I): -5.076 0.415 -0.221 -1.134 0.355 -0.627 RESID 37 (E): 0.538 -0.014 -1.492 -0.942 0.535 0.529 RESID 38 (R): -0.495 0.406 -0.637 -1.028 -0.369 0.584 RESID 39 (G): -2.295 ----- -0.627 0.620 ----- -0.301 RESID 40 (C): -2.451 0.476 -1.758 -3.873 16.440 -0.067 RESID 41 (G): -1.926 ----- -2.218 -1.942 ----- 0.284 RESID 42 (C): -7.895 0.046 -2.866 -3.784 11.029 -0.557 RESID 43 (P): ----- -0.258 -1.737 -1.229 -0.877 ----- RESID 44 (K): -3.101 -0.336 0.329 -0.337 -1.875 -0.264 RESID 45 (V): -1.096 0.214 -1.163 -2.048 0.739 0.007 RESID 46 (K): 0.900 -0.146 -2.212 -0.660 -0.322 -0.292 RESID 47 (P): ----- 0.091 -1.035 -1.091 -0.984 ----- RESID 48 (G): 0.357 ----- -0.946 -0.627 ----- 0.090 RESID 49 (V): -1.059 0.137 -1.195 -0.756 -0.043 -0.090 RESID 50 (N): 1.152 -0.314 -1.035 0.309 -1.588 -0.070 RESID 51 (L): -0.935 -0.137 -0.610 -0.262 0.432 -0.107 RESID 52 (N): 2.042 0.186 -0.068 -0.534 0.527 0.637 RESID 53 (C): 0.189 0.023 -3.706 -5.244 13.589 0.295 RESID 54 (C): -0.514 0.385 -0.004 -3.883 14.174 0.242 RESID 55 (R): -3.458 0.337 -0.707 0.496 1.813 -0.043 RESID 56 (T): -2.114 0.031 -0.554 -0.428 -0.691 -0.257 RESID 57 (D): -4.422 0.137 -0.349 -1.251 -0.445 -0.278 RESID 58 (R): -3.871 -0.686 -2.507 -0.066 -1.375 0.591 RESID 59 (C): -0.577 -0.085 -2.426 -2.459 16.817 -0.215 RESID 60 (N): 2.163 0.093 -0.982 -0.351 -0.701 0.516 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 55 Average Difference: 0.541 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 64 Average Difference: -0.065 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.386 ppm Count: 59 Average Difference: 0.998 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 2.148 ppm Count: 59 Average Difference: 1.348 +/- 1.686 ppm DATA CS_STAT_INFO CB RMS: 5.269 ppm Count: 54 Average Difference: -1.315 +/- 5.151 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 55 Average Difference: -0.164 +/- 0.389 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.370 4.365 RESID 2 (E): HA 5.038 5.038 5.184 -0.146 RESID 2 (E): C 174.236 174.236 175.441 -1.205 RESID 2 (E): CA 53.432 53.432 54.356 -0.924 RESID 2 (E): CB 30.992 30.992 32.997 -2.005 RESID 2 (E): H 8.870 8.870 8.237 0.633 RESID 3 (C): N 120.495 120.495 120.695 -0.200 RESID 3 (C): HA 5.051 5.051 5.066 -0.015 RESID 3 (C): C 174.727 174.727 174.750 -0.023 RESID 3 (C): CA 50.417 50.417 57.711 -7.294 RESID 3 (C): CB 39.929 39.929 30.404 9.525 RESID 3 (C): H 8.664 8.664 8.897 -0.233 RESID 4 (H): N 120.439 120.439 124.343 -3.904 RESID 4 (H): HA 5.171 5.171 4.685 0.486 RESID 4 (H): C 175.445 175.445 175.466 -0.021 RESID 4 (H): CA 57.135 57.135 57.949 -0.814 RESID 4 (H): CB 27.353 27.353 30.688 -3.335 RESID 4 (H): H 9.647 9.647 9.316 0.331 RESID 5 (N): N 116.539 116.539 119.379 -2.840 RESID 5 (N): HA 4.798 4.798 4.909 -0.111 RESID 5 (N): C 173.159 173.159 175.751 -2.592 RESID 5 (N): CA 51.110 51.110 52.219 -1.109 RESID 5 (N): CB 37.952 37.952 40.318 -2.365 RESID 5 (N): H 8.284 8.284 7.977 0.307 RESID 6 (Q): N 126.434 126.434 118.237 8.197 RESID 6 (Q): HA 4.508 4.508 4.300 0.208 RESID 6 (Q): C 173.856 173.856 175.149 -1.293 RESID 6 (Q): CA 54.973 54.973 56.086 -1.113 RESID 6 (Q): CB 25.850 25.850 29.288 -3.438 RESID 6 (Q): H 9.069 9.069 7.687 1.382 RESID 7 (Q): N 121.867 121.867 121.346 0.521 RESID 7 (Q): HA 4.735 4.735 4.925 -0.190 RESID 7 (Q): C 175.782 175.782 176.008 -0.226 RESID 7 (Q): CA 53.731 53.731 54.021 -0.290 RESID 7 (Q): CB 29.925 29.925 31.800 -1.875 RESID 7 (Q): H 8.393 8.393 8.306 0.087 RESID 8 (S): N 116.084 116.084 117.084 -1.000 RESID 8 (S): HA 3.836 3.836 3.943 -0.107 RESID 8 (S): C 173.893 173.893 175.672 -1.779 RESID 8 (S): CA 59.315 59.315 60.526 -1.211 RESID 8 (S): CB 61.573 61.573 62.273 -0.700 RESID 8 (S): H 9.651 9.651 9.045 0.606 RESID 9 (S): N 119.720 119.720 117.852 1.868 RESID 9 (S): HA 4.623 4.623 4.465 0.158 RESID 9 (S): C 173.119 173.119 175.077 -1.958 RESID 9 (S): CA 56.718 56.718 58.607 -1.889 RESID 9 (S): CB 61.958 61.958 62.872 -0.914 RESID 9 (S): H 8.253 8.253 8.474 -0.221 RESID 10 (Q): N 121.130 121.130 121.652 -0.522 RESID 10 (Q): HA 4.297 4.297 4.216 0.081 RESID 10 (Q): C 172.098 172.098 173.938 -1.840 RESID 10 (Q): CA 54.310 54.310 55.121 -0.811 RESID 10 (Q): CB 26.550 26.550 27.468 -0.918 RESID 10 (Q): H 8.038 8.038 7.485 0.553 RESID 11 (P): HA 4.529 4.529 4.433 0.096 RESID 11 (P): C 174.059 174.059 174.966 -0.907 RESID 11 (P): CA 60.718 60.718 62.350 -1.632 RESID 11 (P): CB 30.046 30.046 31.434 -1.388 RESID 12 (P): HA 3.775 3.775 4.339 -0.564 RESID 12 (P): C 175.895 175.895 176.064 -0.169 RESID 12 (P): CA 62.814 62.814 63.602 -0.788 RESID 12 (P): CB 31.256 31.256 32.290 -1.034 RESID 13 (T): N 113.795 113.795 116.540 -2.745 RESID 13 (T): HA 4.720 4.720 4.753 -0.033 RESID 13 (T): C 174.613 174.613 172.640 1.973 RESID 13 (T): CA 59.608 59.608 59.457 0.151 RESID 13 (T): CB 72.165 72.165 71.624 0.541 RESID 13 (T): H 7.918 7.918 8.311 -0.393 RESID 14 (T): N 113.678 113.678 109.681 3.997 RESID 14 (T): HA 4.996 4.996 4.612 0.384 RESID 14 (T): C 172.085 172.085 173.045 -0.960 RESID 14 (T): CA 59.268 59.268 60.318 -1.050 RESID 14 (T): CB 71.359 71.359 71.750 -0.391 RESID 14 (T): H 8.612 8.612 8.201 0.411 RESID 15 (K): N 118.848 118.848 120.663 -1.815 RESID 15 (K): HA 4.623 4.623 4.713 -0.090 RESID 15 (K): C 173.408 173.408 174.916 -1.508 RESID 15 (K): CA 53.470 53.470 54.420 -0.950 RESID 15 (K): CB 35.389 35.389 37.441 -2.052 RESID 15 (K): H 8.719 8.719 8.768 -0.049 RESID 16 (T): N 119.522 119.522 118.659 0.863 RESID 16 (T): HA 4.466 4.466 4.590 -0.124 RESID 16 (T): C 173.947 173.947 174.981 -1.034 RESID 16 (T): CA 62.004 62.004 63.386 -1.382 RESID 16 (T): CB 68.162 68.162 69.057 -0.895 RESID 16 (T): H 8.568 8.568 8.339 0.229 RESID 17 (C): N 126.659 126.659 127.217 -0.558 RESID 17 (C): HA 4.801 4.801 4.457 0.344 RESID 17 (C): C 174.293 174.293 175.043 -0.750 RESID 17 (C): CA 52.113 52.113 58.878 -6.765 RESID 17 (C): CB 38.548 38.548 25.931 12.617 RESID 17 (C): H 8.806 8.806 8.523 0.283 RESID 18 (S): N 120.410 120.410 120.596 -0.186 RESID 18 (S): HA 4.478 4.478 4.496 -0.018 RESID 18 (S): C 174.252 174.252 175.450 -1.198 RESID 18 (S): CA 57.546 57.546 58.262 -0.716 RESID 18 (S): CB 61.955 61.955 63.635 -1.680 RESID 18 (S): H 8.896 8.896 8.564 0.332 RESID 19 (G): N 112.665 112.665 114.190 -1.525 RESID 19 (G): C 173.293 173.293 173.662 -0.369 RESID 19 (G): CA 44.670 44.670 45.593 -0.923 RESID 19 (G): H 8.571 8.571 8.741 -0.170 RESID 20 (E): N 118.512 118.512 119.722 -1.210 RESID 20 (E): HA 4.568 4.568 4.670 -0.102 RESID 20 (E): C 175.322 175.322 175.120 0.202 RESID 20 (E): CA 55.447 55.447 54.837 0.610 RESID 20 (E): CB 30.258 30.258 31.758 -1.500 RESID 20 (E): H 7.771 7.771 7.988 -0.217 RESID 21 (T): N 110.032 110.032 109.389 0.643 RESID 21 (T): HA 4.368 4.368 4.441 -0.073 RESID 21 (T): C 173.117 173.117 173.006 0.111 RESID 21 (T): CA 60.519 60.519 61.488 -0.969 RESID 21 (T): CB 68.968 68.968 69.806 -0.838 RESID 21 (T): H 8.675 8.675 8.360 0.315 RESID 22 (N): N 119.136 119.136 118.165 0.971 RESID 22 (N): HA 5.456 5.456 5.324 0.132 RESID 22 (N): C 173.107 173.107 173.257 -0.150 RESID 22 (N): CA 51.367 51.367 52.369 -1.002 RESID 22 (N): CB 43.937 43.937 42.883 1.054 RESID 22 (N): H 7.818 7.818 7.818 -0.000 RESID 23 (C): N 116.239 116.239 118.124 -1.885 RESID 23 (C): HA 5.612 5.612 4.934 0.678 RESID 23 (C): C 174.106 174.106 173.914 0.192 RESID 23 (C): CA 51.759 51.759 58.705 -6.946 RESID 23 (C): CB 38.731 38.731 28.676 10.055 RESID 23 (C): H 9.265 9.265 9.074 0.191 RESID 24 (Y): N 113.685 113.685 119.391 -5.706 RESID 24 (Y): HA 6.220 6.220 5.887 0.333 RESID 24 (Y): C 174.535 174.535 173.898 0.637 RESID 24 (Y): CA 55.456 55.456 54.800 0.656 RESID 24 (Y): CB 41.038 41.038 41.875 -0.837 RESID 24 (Y): H 8.741 8.741 8.700 0.041 RESID 25 (K): N 125.693 125.693 122.339 3.354 RESID 25 (K): HA 5.087 5.087 4.697 0.390 RESID 25 (K): C 172.539 172.539 175.167 -2.628 RESID 25 (K): CA 55.316 55.316 55.716 -0.400 RESID 25 (K): CB 36.420 36.420 36.008 0.412 RESID 25 (K): H 9.104 9.104 8.699 0.405 RESID 26 (K): N 129.854 129.854 128.876 0.978 RESID 26 (K): HA 5.899 5.899 5.863 0.036 RESID 26 (K): C 173.815 173.815 175.860 -2.045 RESID 26 (K): CA 53.381 53.381 55.205 -1.824 RESID 26 (K): CB 37.099 37.099 36.116 0.983 RESID 26 (K): H 9.982 9.982 9.158 0.824 RESID 27 (W): N 123.412 123.412 122.017 1.395 RESID 27 (W): HA 6.212 6.212 5.810 0.402 RESID 27 (W): C 172.810 172.810 173.689 -0.879 RESID 27 (W): CA 56.267 56.267 56.718 -0.451 RESID 27 (W): CB 33.374 33.374 32.395 0.980 RESID 27 (W): H 9.119 9.119 8.566 0.553 RESID 28 (W): N 120.984 120.984 120.559 0.425 RESID 28 (W): HA 5.017 5.017 5.136 -0.119 RESID 28 (W): C 171.959 171.959 173.691 -1.732 RESID 28 (W): CA 56.106 56.106 56.292 -0.186 RESID 28 (W): CB 30.758 30.758 31.352 -0.594 RESID 28 (W): H 8.679 8.679 8.692 -0.013 RESID 29 (S): N 113.876 113.876 116.383 -2.507 RESID 29 (S): HA 5.246 5.246 4.487 0.759 RESID 29 (S): C 173.021 173.021 173.605 -0.584 RESID 29 (S): CA 56.493 56.493 57.577 -1.083 RESID 29 (S): CB 64.345 64.345 64.037 0.308 RESID 29 (S): H 8.552 8.552 8.668 -0.116 RESID 30 (D): N 125.122 125.122 123.174 1.948 RESID 30 (D): HA 4.825 4.825 4.882 -0.057 RESID 30 (D): C 175.923 175.923 175.446 0.477 RESID 30 (D): CA 52.176 52.176 53.343 -1.167 RESID 30 (D): CB 41.496 41.496 43.892 -2.396 RESID 30 (D): H 8.596 8.596 8.330 0.266 RESID 31 (H): N 117.632 117.632 116.627 1.005 RESID 31 (H): HA 4.386 4.386 4.484 -0.098 RESID 31 (H): C 174.685 174.685 175.333 -0.648 RESID 31 (H): CA 57.535 57.535 57.773 -0.238 RESID 31 (H): CB 27.086 27.086 30.269 -3.183 RESID 31 (H): H 8.772 8.772 8.545 0.227 RESID 32 (R): N 117.896 117.896 118.852 -0.956 RESID 32 (R): HA 4.202 4.202 4.310 -0.108 RESID 32 (R): C 175.318 175.318 175.780 -0.462 RESID 32 (R): CA 55.834 55.834 55.701 0.133 RESID 32 (R): CB 29.508 29.508 31.665 -2.157 RESID 32 (R): H 8.678 8.678 7.786 0.892 RESID 33 (G): N 108.623 108.623 106.415 2.208 RESID 33 (G): C 171.412 171.412 172.375 -0.963 RESID 33 (G): CA 43.657 43.657 44.572 -0.915 RESID 33 (G): H 7.904 7.904 7.335 0.569 RESID 34 (T): N 117.635 117.635 117.324 0.311 RESID 34 (T): HA 4.623 4.623 4.460 0.163 RESID 34 (T): C 172.818 172.818 173.927 -1.109 RESID 34 (T): CA 61.783 61.783 62.806 -1.023 RESID 34 (T): CB 69.196 69.196 69.495 -0.299 RESID 34 (T): H 8.322 8.322 8.170 0.152 RESID 35 (I): N 131.385 131.385 127.968 3.417 RESID 35 (I): HA 3.877 3.877 3.822 0.055 RESID 35 (I): C 173.094 173.094 174.178 -1.084 RESID 35 (I): CA 59.088 59.088 60.295 -1.207 RESID 35 (I): CB 37.467 37.467 38.538 -1.071 RESID 35 (I): H 8.643 8.643 7.747 0.895 RESID 36 (I): N 121.317 121.317 125.913 -4.596 RESID 36 (I): HA 5.131 5.131 4.790 0.341 RESID 36 (I): C 174.646 174.646 174.904 -0.258 RESID 36 (I): CA 58.817 58.817 59.904 -1.087 RESID 36 (I): CB 40.952 40.952 40.802 0.150 RESID 36 (I): H 7.462 7.462 7.995 -0.533 RESID 37 (E): N 128.954 128.954 128.472 0.482 RESID 37 (E): HA 4.897 4.897 4.907 -0.010 RESID 37 (E): C 173.236 173.236 174.817 -1.581 RESID 37 (E): CA 53.724 53.724 54.978 -1.254 RESID 37 (E): CB 33.639 33.639 32.930 0.709 RESID 37 (E): H 9.888 9.888 9.386 0.502 RESID 38 (R): N 123.859 123.859 124.815 -0.956 RESID 38 (R): HA 4.835 4.835 4.729 0.106 RESID 38 (R): C 174.209 174.209 175.393 -1.184 RESID 38 (R): CA 52.930 52.930 54.216 -1.286 RESID 38 (R): CB 33.980 33.980 34.202 -0.222 RESID 38 (R): H 8.661 8.661 8.109 0.552 RESID 39 (G): N 104.392 104.392 107.338 -2.946 RESID 39 (G): C 171.159 171.159 171.617 -0.458 RESID 39 (G): CA 45.442 45.442 44.878 0.564 RESID 39 (G): H 6.267 6.267 7.023 -0.756 RESID 40 (C): N 118.836 118.836 120.638 -1.802 RESID 40 (C): HA 5.185 5.185 4.699 0.486 RESID 40 (C): C 174.093 174.093 176.209 -2.116 RESID 40 (C): CA 55.413 55.413 59.244 -3.831 RESID 40 (C): CB 43.610 43.610 27.582 16.028 RESID 40 (C): H 8.693 8.693 8.607 0.086 RESID 41 (G): N 111.168 111.168 113.363 -2.195 RESID 41 (G): C 169.975 169.975 172.325 -2.350 RESID 41 (G): CA 43.139 43.139 45.163 -2.024 RESID 41 (G): H 9.237 9.237 9.083 0.154 RESID 42 (C): N 113.121 113.121 122.557 -9.436 RESID 42 (C): HA 5.069 5.069 5.103 -0.034 RESID 42 (C): C 170.387 170.387 173.017 -2.630 RESID 42 (C): CA 52.343 52.343 56.264 -3.921 RESID 42 (C): CB 36.986 36.986 26.866 10.120 RESID 42 (C): H 8.058 8.058 8.614 -0.556 RESID 43 (P): HA 4.255 4.255 4.432 -0.177 RESID 43 (P): C 173.571 173.571 175.708 -2.137 RESID 43 (P): CA 61.477 61.477 62.285 -0.808 RESID 43 (P): CB 31.517 31.517 33.031 -1.514 RESID 44 (K): N 116.977 116.977 119.289 -2.312 RESID 44 (K): HA 4.159 4.159 4.490 -0.331 RESID 44 (K): C 176.592 176.592 176.509 0.083 RESID 44 (K): CA 55.063 55.063 55.556 -0.492 RESID 44 (K): CB 31.648 31.648 33.316 -1.668 RESID 44 (K): H 7.767 7.767 8.190 -0.423 RESID 45 (V): N 116.938 116.938 118.480 -1.542 RESID 45 (V): HA 4.406 4.406 4.247 0.159 RESID 45 (V): C 174.435 174.435 175.656 -1.221 RESID 45 (V): CA 58.381 58.381 60.117 -1.736 RESID 45 (V): CB 34.085 34.085 33.785 0.300 RESID 45 (V): H 8.127 8.127 7.944 0.183 RESID 46 (K): N 122.896 122.896 122.093 0.803 RESID 46 (K): HA 4.396 4.396 4.546 -0.150 RESID 46 (K): C 172.594 172.594 174.790 -2.196 RESID 46 (K): CA 53.383 53.383 54.138 -0.755 RESID 46 (K): CB 31.283 31.283 31.553 -0.270 RESID 46 (K): H 7.863 7.863 8.109 -0.246 RESID 47 (P): HA 4.239 4.239 4.145 0.094 RESID 47 (P): C 176.608 176.608 177.667 -1.059 RESID 47 (P): CA 63.159 63.159 64.204 -1.045 RESID 47 (P): CB 30.650 30.650 31.668 -1.018 RESID 48 (G): N 112.179 112.179 111.660 0.519 RESID 48 (G): C 172.916 172.916 173.862 -0.946 RESID 48 (G): CA 44.122 44.122 44.767 -0.645 RESID 48 (G): H 8.585 8.585 8.501 0.084 RESID 49 (V): N 121.312 121.312 122.520 -1.208 RESID 49 (V): HA 4.036 4.036 3.901 0.135 RESID 49 (V): C 173.875 173.875 175.097 -1.222 RESID 49 (V): CA 61.147 61.147 61.947 -0.800 RESID 49 (V): CB 31.780 31.780 31.759 0.021 RESID 49 (V): H 7.545 7.545 7.621 -0.076 RESID 50 (N): N 124.651 124.651 123.948 0.703 RESID 50 (N): HA 4.275 4.275 4.572 -0.297 RESID 50 (N): C 171.865 171.865 172.929 -1.064 RESID 50 (N): CA 52.193 52.193 51.992 0.201 RESID 50 (N): CB 37.780 37.780 39.190 -1.410 RESID 50 (N): H 8.216 8.216 8.210 0.006 RESID 51 (L): N 122.116 122.116 123.047 -0.931 RESID 51 (L): HA 5.213 5.213 5.336 -0.123 RESID 51 (L): C 174.585 174.585 175.364 -0.779 RESID 51 (L): CA 53.287 53.287 53.724 -0.437 RESID 51 (L): CB 46.262 46.262 46.124 0.138 RESID 51 (L): H 8.096 8.096 8.183 -0.087 RESID 52 (N): N 124.854 124.854 123.222 1.632 RESID 52 (N): HA 5.166 5.166 5.114 0.052 RESID 52 (N): C 173.251 173.251 173.961 -0.710 RESID 52 (N): CA 51.886 51.886 53.131 -1.245 RESID 52 (N): CB 41.606 41.606 41.823 -0.217 RESID 52 (N): H 9.387 9.387 8.528 0.859 RESID 53 (C): N 122.521 122.521 122.739 -0.218 RESID 53 (C): HA 5.847 5.847 5.876 -0.029 RESID 53 (C): C 171.442 171.442 174.749 -3.307 RESID 53 (C): CA 52.930 52.930 57.948 -5.018 RESID 53 (C): CB 42.537 42.537 28.401 14.136 RESID 53 (C): H 8.933 8.933 8.625 0.308 RESID 54 (C): N 120.045 120.045 120.942 -0.897 RESID 54 (C): HA 5.202 5.202 4.829 0.373 RESID 54 (C): C 173.402 173.402 173.424 -0.022 RESID 54 (C): CA 53.439 53.439 57.261 -3.822 RESID 54 (C): CB 45.084 45.084 30.953 14.131 RESID 54 (C): H 9.383 9.383 9.152 0.231 RESID 55 (R): N 118.394 118.394 121.757 -3.363 RESID 55 (R): HA 5.002 5.002 4.812 0.190 RESID 55 (R): C 174.778 174.778 175.480 -0.702 RESID 55 (R): CA 56.073 56.073 55.513 0.560 RESID 55 (R): CB 31.457 31.457 29.913 1.544 RESID 55 (R): H 8.786 8.786 8.790 -0.004 RESID 56 (T): N 110.430 110.430 113.035 -2.605 RESID 56 (T): HA 4.690 4.690 4.613 0.077 RESID 56 (T): C 172.583 172.583 173.232 -0.649 RESID 56 (T): CA 59.078 59.078 59.969 -0.891 RESID 56 (T): CB 70.956 70.956 71.630 -0.674 RESID 56 (T): H 7.421 7.421 7.686 -0.265 RESID 57 (D): N 119.012 119.012 123.406 -4.394 RESID 57 (D): HA 4.669 4.669 4.563 0.106 RESID 57 (D): C 176.660 176.660 177.033 -0.373 RESID 57 (D): CA 54.956 54.956 56.320 -1.364 RESID 57 (D): CB 40.615 40.615 41.038 -0.422 RESID 57 (D): H 8.227 8.227 8.428 -0.201 RESID 58 (R): N 112.926 112.926 116.852 -3.926 RESID 58 (R): HA 3.243 3.243 3.902 -0.659 RESID 58 (R): C 174.617 174.617 176.899 -2.282 RESID 58 (R): CA 57.402 57.402 57.440 -0.038 RESID 58 (R): CB 25.671 25.671 27.012 -1.341 RESID 58 (R): H 9.491 9.491 8.854 0.637 RESID 59 (C): N 113.341 113.341 113.824 -0.483 RESID 59 (C): HA 4.456 4.456 4.541 -0.085 RESID 59 (C): C 173.236 173.236 175.942 -2.706 RESID 59 (C): CA 56.422 56.422 58.890 -2.468 RESID 59 (C): CB 44.321 44.321 27.746 16.575 RESID 59 (C): H 7.797 7.797 7.966 -0.169 RESID 60 (N): N 121.757 121.757 120.858 0.899 RESID 60 (N): HA 4.724 4.724 4.625 0.099 RESID 60 (N): C 172.744 172.744 173.955 -1.211 RESID 60 (N): CA 52.040 52.040 51.876 0.164 RESID 60 (N): CB 36.021 36.021 36.402 -0.381 RESID 60 (N): H 9.079 9.079 8.465 0.614 N HA C CA CB H RESID 3 (C): -0.200 -0.015 -0.023 -7.294 9.525 -0.233 RESID 4 (H): -3.904 0.486 -0.021 -0.814 -3.335 0.331 RESID 5 (N): -2.840 -0.111 -2.592 -1.109 -2.365 0.307 RESID 6 (Q): 8.197 0.208 -1.293 -1.113 -3.438 1.382 RESID 7 (Q): 0.521 -0.190 -0.226 -0.290 -1.875 0.087 RESID 8 (S): -1.000 -0.107 -1.779 -1.211 -0.700 0.606 RESID 9 (S): 1.868 0.158 -1.958 -1.889 -0.914 -0.221 RESID 10 (Q): -0.522 0.081 -1.840 -0.811 -0.918 0.553 RESID 11 (P): ----- 0.096 -0.907 -1.632 -1.388 ----- RESID 12 (P): ----- -0.564 -0.169 -0.788 -1.034 ----- RESID 13 (T): -2.745 -0.033 1.973 0.151 0.541 -0.393 RESID 14 (T): 3.997 0.384 -0.960 -1.050 -0.391 0.411 RESID 15 (K): -1.815 -0.090 -1.508 -0.950 -2.052 -0.049 RESID 16 (T): 0.863 -0.124 -1.034 -1.382 -0.895 0.229 RESID 17 (C): -0.558 0.344 -0.750 -6.765 12.617 0.283 RESID 18 (S): -0.186 -0.018 -1.198 -0.716 -1.680 0.332 RESID 19 (G): -1.525 ----- -0.369 -0.923 ----- -0.170 RESID 20 (E): -1.210 -0.102 0.202 0.610 -1.500 -0.217 RESID 21 (T): 0.643 -0.073 0.111 -0.969 -0.838 0.315 RESID 22 (N): 0.971 0.132 -0.150 -1.002 1.054 -0.000 RESID 23 (C): -1.885 0.678 0.192 -6.946 10.055 0.191 RESID 24 (Y): -5.706 0.333 0.637 0.656 -0.837 0.041 RESID 25 (K): 3.354 0.390 -2.628 -0.400 0.412 0.405 RESID 26 (K): 0.978 0.036 -2.045 -1.824 0.983 0.824 RESID 27 (W): 1.395 0.402 -0.879 -0.451 0.980 0.553 RESID 28 (W): 0.425 -0.119 -1.732 -0.186 -0.594 -0.013 RESID 29 (S): -2.507 0.759 -0.584 -1.083 0.308 -0.116 RESID 30 (D): 1.948 -0.057 0.477 -1.167 -2.396 0.266 RESID 31 (H): 1.005 -0.098 -0.648 -0.238 -3.183 0.227 RESID 32 (R): -0.956 -0.108 -0.462 0.133 -2.157 0.892 RESID 33 (G): 2.208 ----- -0.963 -0.915 ----- 0.569 RESID 34 (T): 0.311 0.163 -1.109 -1.023 -0.299 0.152 RESID 35 (I): 3.417 0.055 -1.084 -1.207 -1.071 0.895 RESID 36 (I): -4.596 0.341 -0.258 -1.087 0.150 -0.533 RESID 37 (E): 0.482 -0.010 -1.581 -1.254 0.709 0.502 RESID 38 (R): -0.956 0.106 -1.184 -1.286 -0.222 0.552 RESID 39 (G): -2.946 ----- -0.458 0.564 ----- -0.756 RESID 40 (C): -1.802 0.486 -2.116 -3.831 16.028 0.086 RESID 41 (G): -2.195 ----- -2.350 -2.024 ----- 0.154 RESID 42 (C): -9.436 -0.034 -2.630 -3.921 10.120 -0.556 RESID 43 (P): ----- -0.177 -2.137 -0.808 -1.514 ----- RESID 44 (K): -2.312 -0.331 0.083 -0.492 -1.668 -0.423 RESID 45 (V): -1.542 0.159 -1.221 -1.736 0.300 0.183 RESID 46 (K): 0.803 -0.150 -2.196 -0.755 -0.270 -0.246 RESID 47 (P): ----- 0.094 -1.059 -1.045 -1.018 ----- RESID 48 (G): 0.519 ----- -0.946 -0.645 ----- 0.084 RESID 49 (V): -1.208 0.135 -1.222 -0.800 0.021 -0.076 RESID 50 (N): 0.703 -0.297 -1.064 0.201 -1.410 0.006 RESID 51 (L): -0.931 -0.123 -0.779 -0.437 0.138 -0.087 RESID 52 (N): 1.632 0.052 -0.710 -1.245 -0.217 0.859 RESID 53 (C): -0.218 -0.029 -3.307 -5.018 14.136 0.308 RESID 54 (C): -0.897 0.373 -0.022 -3.822 14.131 0.231 RESID 55 (R): -3.363 0.190 -0.702 0.560 1.544 -0.004 RESID 56 (T): -2.605 0.077 -0.649 -0.891 -0.674 -0.265 RESID 57 (D): -4.394 0.106 -0.373 -1.364 -0.422 -0.201 RESID 58 (R): -3.926 -0.659 -2.282 -0.038 -1.341 0.637 RESID 59 (C): -0.483 -0.085 -2.706 -2.468 16.575 -0.169 RESID 60 (N): 0.899 0.099 -1.211 0.164 -0.381 0.614 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 55 Average Difference: 0.543 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 64 Average Difference: -0.063 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.396 ppm Count: 59 Average Difference: 1.010 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 2.156 ppm Count: 59 Average Difference: 1.339 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 5.230 ppm Count: 54 Average Difference: -1.210 +/- 5.136 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 55 Average Difference: -0.181 +/- 0.416 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 124.348 3.387 RESID 2 (E): HA 5.038 5.038 5.181 -0.142 RESID 2 (E): C 174.236 174.236 175.361 -1.125 RESID 2 (E): CA 53.432 53.432 54.488 -1.056 RESID 2 (E): CB 30.992 30.992 32.557 -1.565 RESID 2 (E): H 8.870 8.870 8.676 0.194 RESID 3 (C): N 120.495 120.495 122.262 -1.767 RESID 3 (C): HA 5.051 5.051 5.088 -0.037 RESID 3 (C): C 174.727 174.727 174.378 0.349 RESID 3 (C): CA 50.417 50.417 57.467 -7.050 RESID 3 (C): CB 39.929 39.929 30.621 9.308 RESID 3 (C): H 8.664 8.664 9.008 -0.344 RESID 4 (H): N 120.439 120.439 125.188 -4.749 RESID 4 (H): HA 5.171 5.171 4.706 0.465 RESID 4 (H): C 175.445 175.445 175.670 -0.225 RESID 4 (H): CA 57.135 57.135 57.781 -0.646 RESID 4 (H): CB 27.353 27.353 30.604 -3.251 RESID 4 (H): H 9.647 9.647 9.274 0.373 RESID 5 (N): N 116.539 116.539 120.854 -4.315 RESID 5 (N): HA 4.798 4.798 4.827 -0.029 RESID 5 (N): C 173.159 173.159 175.282 -2.123 RESID 5 (N): CA 51.110 51.110 52.178 -1.068 RESID 5 (N): CB 37.952 37.952 40.204 -2.252 RESID 5 (N): H 8.284 8.284 7.958 0.326 RESID 6 (Q): N 126.434 126.434 118.521 7.913 RESID 6 (Q): HA 4.508 4.508 4.414 0.094 RESID 6 (Q): C 173.856 173.856 175.319 -1.463 RESID 6 (Q): CA 54.973 54.973 56.067 -1.094 RESID 6 (Q): CB 25.850 25.850 29.409 -3.559 RESID 6 (Q): H 9.069 9.069 7.640 1.429 RESID 7 (Q): N 121.867 121.867 122.648 -0.781 RESID 7 (Q): HA 4.735 4.735 4.980 -0.245 RESID 7 (Q): C 175.782 175.782 176.088 -0.306 RESID 7 (Q): CA 53.731 53.731 54.430 -0.699 RESID 7 (Q): CB 29.925 29.925 31.800 -1.875 RESID 7 (Q): H 8.393 8.393 8.464 -0.071 RESID 8 (S): N 116.084 116.084 115.477 0.607 RESID 8 (S): HA 3.836 3.836 3.946 -0.110 RESID 8 (S): C 173.893 173.893 175.394 -1.501 RESID 8 (S): CA 59.315 59.315 60.712 -1.397 RESID 8 (S): CB 61.573 61.573 62.562 -0.989 RESID 8 (S): H 9.651 9.651 9.028 0.623 RESID 9 (S): N 119.720 119.720 117.205 2.515 RESID 9 (S): HA 4.623 4.623 4.424 0.199 RESID 9 (S): C 173.119 173.119 174.976 -1.857 RESID 9 (S): CA 56.718 56.718 58.614 -1.896 RESID 9 (S): CB 61.958 61.958 63.178 -1.220 RESID 9 (S): H 8.253 8.253 8.467 -0.214 RESID 10 (Q): N 121.130 121.130 123.027 -1.897 RESID 10 (Q): HA 4.297 4.297 4.199 0.098 RESID 10 (Q): C 172.098 172.098 174.140 -2.042 RESID 10 (Q): CA 54.310 54.310 55.108 -0.798 RESID 10 (Q): CB 26.550 26.550 27.400 -0.850 RESID 10 (Q): H 8.038 8.038 7.529 0.509 RESID 11 (P): HA 4.529 4.529 4.428 0.101 RESID 11 (P): C 174.059 174.059 174.980 -0.921 RESID 11 (P): CA 60.718 60.718 62.364 -1.646 RESID 11 (P): CB 30.046 30.046 31.456 -1.410 RESID 12 (P): HA 3.775 3.775 4.335 -0.560 RESID 12 (P): C 175.895 175.895 175.936 -0.041 RESID 12 (P): CA 62.814 62.814 63.724 -0.910 RESID 12 (P): CB 31.256 31.256 32.200 -0.944 RESID 13 (T): N 113.795 113.795 117.321 -3.526 RESID 13 (T): HA 4.720 4.720 4.784 -0.064 RESID 13 (T): C 174.613 174.613 172.560 2.053 RESID 13 (T): CA 59.608 59.608 59.737 -0.129 RESID 13 (T): CB 72.165 72.165 71.941 0.225 RESID 13 (T): H 7.918 7.918 8.259 -0.341 RESID 14 (T): N 113.678 113.678 109.229 4.449 RESID 14 (T): HA 4.996 4.996 4.603 0.393 RESID 14 (T): C 172.085 172.085 173.164 -1.079 RESID 14 (T): CA 59.268 59.268 60.228 -0.960 RESID 14 (T): CB 71.359 71.359 71.768 -0.409 RESID 14 (T): H 8.612 8.612 8.132 0.480 RESID 15 (K): N 118.848 118.848 120.661 -1.813 RESID 15 (K): HA 4.623 4.623 4.676 -0.053 RESID 15 (K): C 173.408 173.408 174.568 -1.160 RESID 15 (K): CA 53.470 53.470 54.883 -1.413 RESID 15 (K): CB 35.389 35.389 37.300 -1.911 RESID 15 (K): H 8.719 8.719 8.697 0.022 RESID 16 (T): N 119.522 119.522 118.262 1.260 RESID 16 (T): HA 4.466 4.466 4.615 -0.149 RESID 16 (T): C 173.947 173.947 174.913 -0.966 RESID 16 (T): CA 62.004 62.004 62.461 -0.457 RESID 16 (T): CB 68.162 68.162 69.009 -0.847 RESID 16 (T): H 8.568 8.568 8.342 0.226 RESID 17 (C): N 126.659 126.659 127.124 -0.465 RESID 17 (C): HA 4.801 4.801 4.610 0.191 RESID 17 (C): C 174.293 174.293 175.354 -1.061 RESID 17 (C): CA 52.113 52.113 57.931 -5.818 RESID 17 (C): CB 38.548 38.548 26.249 12.299 RESID 17 (C): H 8.806 8.806 8.315 0.491 RESID 18 (S): N 120.410 120.410 121.333 -0.923 RESID 18 (S): HA 4.478 4.478 4.562 -0.084 RESID 18 (S): C 174.252 174.252 175.347 -1.095 RESID 18 (S): CA 57.546 57.546 58.013 -0.466 RESID 18 (S): CB 61.955 61.955 64.041 -2.086 RESID 18 (S): H 8.896 8.896 8.591 0.305 RESID 19 (G): N 112.665 112.665 113.970 -1.305 RESID 19 (G): C 173.293 173.293 173.838 -0.545 RESID 19 (G): CA 44.670 44.670 45.497 -0.827 RESID 19 (G): H 8.571 8.571 8.848 -0.277 RESID 20 (E): N 118.512 118.512 119.088 -0.576 RESID 20 (E): HA 4.568 4.568 4.662 -0.094 RESID 20 (E): C 175.322 175.322 174.805 0.517 RESID 20 (E): CA 55.447 55.447 54.979 0.468 RESID 20 (E): CB 30.258 30.258 31.800 -1.542 RESID 20 (E): H 7.771 7.771 7.985 -0.214 RESID 21 (T): N 110.032 110.032 109.780 0.252 RESID 21 (T): HA 4.368 4.368 4.443 -0.075 RESID 21 (T): C 173.117 173.117 173.067 0.050 RESID 21 (T): CA 60.519 60.519 61.380 -0.861 RESID 21 (T): CB 68.968 68.968 69.728 -0.760 RESID 21 (T): H 8.675 8.675 8.342 0.333 RESID 22 (N): N 119.136 119.136 118.161 0.975 RESID 22 (N): HA 5.456 5.456 5.315 0.141 RESID 22 (N): C 173.107 173.107 173.268 -0.161 RESID 22 (N): CA 51.367 51.367 52.366 -0.999 RESID 22 (N): CB 43.937 43.937 42.866 1.071 RESID 22 (N): H 7.818 7.818 7.822 -0.004 RESID 23 (C): N 116.239 116.239 118.089 -1.850 RESID 23 (C): HA 5.612 5.612 4.943 0.669 RESID 23 (C): C 174.106 174.106 173.804 0.302 RESID 23 (C): CA 51.759 51.759 58.714 -6.955 RESID 23 (C): CB 38.731 38.731 28.799 9.932 RESID 23 (C): H 9.265 9.265 9.029 0.236 RESID 24 (Y): N 113.685 113.685 119.056 -5.371 RESID 24 (Y): HA 6.220 6.220 5.873 0.347 RESID 24 (Y): C 174.535 174.535 173.867 0.668 RESID 24 (Y): CA 55.456 55.456 54.867 0.589 RESID 24 (Y): CB 41.038 41.038 41.959 -0.921 RESID 24 (Y): H 8.741 8.741 8.716 0.025 RESID 25 (K): N 125.693 125.693 122.720 2.973 RESID 25 (K): HA 5.087 5.087 4.711 0.376 RESID 25 (K): C 172.539 172.539 175.256 -2.717 RESID 25 (K): CA 55.316 55.316 55.623 -0.307 RESID 25 (K): CB 36.420 36.420 35.849 0.571 RESID 25 (K): H 9.104 9.104 8.709 0.395 RESID 26 (K): N 129.854 129.854 128.539 1.315 RESID 26 (K): HA 5.899 5.899 5.845 0.054 RESID 26 (K): C 173.815 173.815 175.964 -2.149 RESID 26 (K): CA 53.381 53.381 54.874 -1.493 RESID 26 (K): CB 37.099 37.099 35.641 1.458 RESID 26 (K): H 9.982 9.982 9.203 0.779 RESID 27 (W): N 123.412 123.412 121.833 1.579 RESID 27 (W): HA 6.212 6.212 5.813 0.399 RESID 27 (W): C 172.810 172.810 173.639 -0.829 RESID 27 (W): CA 56.267 56.267 56.860 -0.593 RESID 27 (W): CB 33.374 33.374 32.499 0.875 RESID 27 (W): H 9.119 9.119 8.654 0.465 RESID 28 (W): N 120.984 120.984 121.238 -0.254 RESID 28 (W): HA 5.017 5.017 5.132 -0.115 RESID 28 (W): C 171.959 171.959 173.823 -1.864 RESID 28 (W): CA 56.106 56.106 56.477 -0.371 RESID 28 (W): CB 30.758 30.758 31.485 -0.727 RESID 28 (W): H 8.679 8.679 8.809 -0.130 RESID 29 (S): N 113.876 113.876 114.904 -1.028 RESID 29 (S): HA 5.246 5.246 4.565 0.681 RESID 29 (S): C 173.021 173.021 174.156 -1.135 RESID 29 (S): CA 56.493 56.493 57.274 -0.781 RESID 29 (S): CB 64.345 64.345 64.876 -0.531 RESID 29 (S): H 8.552 8.552 8.528 0.024 RESID 30 (D): N 125.122 125.122 121.738 3.384 RESID 30 (D): HA 4.825 4.825 4.723 0.102 RESID 30 (D): C 175.923 175.923 175.156 0.767 RESID 30 (D): CA 52.176 52.176 53.390 -1.214 RESID 30 (D): CB 41.496 41.496 43.407 -1.911 RESID 30 (D): H 8.596 8.596 7.921 0.675 RESID 31 (H): N 117.632 117.632 118.034 -0.402 RESID 31 (H): HA 4.386 4.386 4.549 -0.163 RESID 31 (H): C 174.685 174.685 175.828 -1.143 RESID 31 (H): CA 57.535 57.535 57.652 -0.117 RESID 31 (H): CB 27.086 27.086 30.188 -3.102 RESID 31 (H): H 8.772 8.772 8.185 0.587 RESID 32 (R): N 117.896 117.896 118.192 -0.296 RESID 32 (R): HA 4.202 4.202 4.534 -0.332 RESID 32 (R): C 175.318 175.318 175.733 -0.415 RESID 32 (R): CA 55.834 55.834 57.077 -1.243 RESID 32 (R): CB 29.508 29.508 32.067 -2.559 RESID 32 (R): H 8.678 8.678 8.260 0.418 RESID 33 (G): N 108.623 108.623 105.410 3.213 RESID 33 (G): C 171.412 171.412 172.467 -1.055 RESID 33 (G): CA 43.657 43.657 44.517 -0.860 RESID 33 (G): H 7.904 7.904 7.458 0.446 RESID 34 (T): N 117.635 117.635 117.437 0.198 RESID 34 (T): HA 4.623 4.623 4.442 0.181 RESID 34 (T): C 172.818 172.818 174.064 -1.246 RESID 34 (T): CA 61.783 61.783 63.253 -1.470 RESID 34 (T): CB 69.196 69.196 69.074 0.122 RESID 34 (T): H 8.322 8.322 8.161 0.161 RESID 35 (I): N 131.385 131.385 127.912 3.473 RESID 35 (I): HA 3.877 3.877 3.838 0.039 RESID 35 (I): C 173.094 173.094 174.098 -1.004 RESID 35 (I): CA 59.088 59.088 60.407 -1.319 RESID 35 (I): CB 37.467 37.467 38.352 -0.885 RESID 35 (I): H 8.643 8.643 8.096 0.547 RESID 36 (I): N 121.317 121.317 124.742 -3.425 RESID 36 (I): HA 5.131 5.131 4.825 0.306 RESID 36 (I): C 174.646 174.646 174.778 -0.132 RESID 36 (I): CA 58.817 58.817 59.969 -1.152 RESID 36 (I): CB 40.952 40.952 41.187 -0.235 RESID 36 (I): H 7.462 7.462 8.106 -0.644 RESID 37 (E): N 128.954 128.954 127.577 1.377 RESID 37 (E): HA 4.897 4.897 4.906 -0.009 RESID 37 (E): C 173.236 173.236 174.844 -1.608 RESID 37 (E): CA 53.724 53.724 55.085 -1.361 RESID 37 (E): CB 33.639 33.639 33.166 0.473 RESID 37 (E): H 9.888 9.888 9.465 0.423 RESID 38 (R): N 123.859 123.859 125.583 -1.724 RESID 38 (R): HA 4.835 4.835 4.863 -0.028 RESID 38 (R): C 174.209 174.209 175.530 -1.321 RESID 38 (R): CA 52.930 52.930 54.370 -1.440 RESID 38 (R): CB 33.980 33.980 34.018 -0.038 RESID 38 (R): H 8.661 8.661 8.099 0.562 RESID 39 (G): N 104.392 104.392 107.073 -2.681 RESID 39 (G): C 171.159 171.159 171.612 -0.453 RESID 39 (G): CA 45.442 45.442 44.859 0.583 RESID 39 (G): H 6.267 6.267 7.088 -0.821 RESID 40 (C): N 118.836 118.836 120.248 -1.412 RESID 40 (C): HA 5.185 5.185 4.631 0.554 RESID 40 (C): C 174.093 174.093 176.228 -2.135 RESID 40 (C): CA 55.413 55.413 59.424 -4.011 RESID 40 (C): CB 43.610 43.610 27.079 16.531 RESID 40 (C): H 8.693 8.693 8.637 0.056 RESID 41 (G): N 111.168 111.168 113.105 -1.937 RESID 41 (G): C 169.975 169.975 172.293 -2.318 RESID 41 (G): CA 43.139 43.139 45.221 -2.082 RESID 41 (G): H 9.237 9.237 9.098 0.139 RESID 42 (C): N 113.121 113.121 122.505 -9.384 RESID 42 (C): HA 5.069 5.069 5.039 0.030 RESID 42 (C): C 170.387 170.387 172.996 -2.609 RESID 42 (C): CA 52.343 52.343 56.189 -3.846 RESID 42 (C): CB 36.986 36.986 26.612 10.374 RESID 42 (C): H 8.058 8.058 8.554 -0.496 RESID 43 (P): HA 4.255 4.255 4.445 -0.190 RESID 43 (P): C 173.571 173.571 175.261 -1.690 RESID 43 (P): CA 61.477 61.477 62.576 -1.099 RESID 43 (P): CB 31.517 31.517 32.400 -0.883 RESID 44 (K): N 116.977 116.977 119.576 -2.599 RESID 44 (K): HA 4.159 4.159 4.480 -0.321 RESID 44 (K): C 176.592 176.592 176.526 0.066 RESID 44 (K): CA 55.063 55.063 55.587 -0.524 RESID 44 (K): CB 31.648 31.648 33.480 -1.832 RESID 44 (K): H 7.767 7.767 8.196 -0.429 RESID 45 (V): N 116.938 116.938 119.747 -2.809 RESID 45 (V): HA 4.406 4.406 4.265 0.141 RESID 45 (V): C 174.435 174.435 175.411 -0.976 RESID 45 (V): CA 58.381 58.381 60.313 -1.932 RESID 45 (V): CB 34.085 34.085 34.307 -0.222 RESID 45 (V): H 8.127 8.127 8.028 0.099 RESID 46 (K): N 122.896 122.896 121.861 1.035 RESID 46 (K): HA 4.396 4.396 4.515 -0.119 RESID 46 (K): C 172.594 172.594 174.817 -2.223 RESID 46 (K): CA 53.383 53.383 54.124 -0.741 RESID 46 (K): CB 31.283 31.283 31.553 -0.270 RESID 46 (K): H 7.863 7.863 8.096 -0.233 RESID 47 (P): HA 4.239 4.239 4.146 0.093 RESID 47 (P): C 176.608 176.608 177.645 -1.037 RESID 47 (P): CA 63.159 63.159 64.246 -1.087 RESID 47 (P): CB 30.650 30.650 31.639 -0.989 RESID 48 (G): N 112.179 112.179 110.710 1.469 RESID 48 (G): C 172.916 172.916 173.962 -1.046 RESID 48 (G): CA 44.122 44.122 44.814 -0.692 RESID 48 (G): H 8.585 8.585 8.465 0.120 RESID 49 (V): N 121.312 121.312 121.997 -0.685 RESID 49 (V): HA 4.036 4.036 3.881 0.155 RESID 49 (V): C 173.875 173.875 175.131 -1.256 RESID 49 (V): CA 61.147 61.147 62.205 -1.058 RESID 49 (V): CB 31.780 31.780 31.958 -0.178 RESID 49 (V): H 7.545 7.545 7.532 0.013 RESID 50 (N): N 124.651 124.651 123.605 1.046 RESID 50 (N): HA 4.275 4.275 4.600 -0.325 RESID 50 (N): C 171.865 171.865 172.889 -1.024 RESID 50 (N): CA 52.193 52.193 51.955 0.238 RESID 50 (N): CB 37.780 37.780 39.414 -1.634 RESID 50 (N): H 8.216 8.216 8.303 -0.087 RESID 51 (L): N 122.116 122.116 122.673 -0.557 RESID 51 (L): HA 5.213 5.213 5.303 -0.090 RESID 51 (L): C 174.585 174.585 175.178 -0.593 RESID 51 (L): CA 53.287 53.287 53.586 -0.299 RESID 51 (L): CB 46.262 46.262 45.894 0.368 RESID 51 (L): H 8.096 8.096 8.174 -0.078 RESID 52 (N): N 124.854 124.854 122.680 2.174 RESID 52 (N): HA 5.166 5.166 4.999 0.167 RESID 52 (N): C 173.251 173.251 173.330 -0.079 RESID 52 (N): CA 51.886 51.886 52.466 -0.580 RESID 52 (N): CB 41.606 41.606 41.090 0.516 RESID 52 (N): H 9.387 9.387 8.693 0.694 RESID 53 (C): N 122.521 122.521 122.879 -0.358 RESID 53 (C): HA 5.847 5.847 5.864 -0.017 RESID 53 (C): C 171.442 171.442 175.169 -3.727 RESID 53 (C): CA 52.930 52.930 58.154 -5.224 RESID 53 (C): CB 42.537 42.537 28.823 13.714 RESID 53 (C): H 8.933 8.933 8.677 0.256 RESID 54 (C): N 120.045 120.045 120.902 -0.857 RESID 54 (C): HA 5.202 5.202 4.827 0.375 RESID 54 (C): C 173.402 173.402 173.454 -0.052 RESID 54 (C): CA 53.439 53.439 57.245 -3.807 RESID 54 (C): CB 45.084 45.084 30.937 14.147 RESID 54 (C): H 9.383 9.383 9.153 0.230 RESID 55 (R): N 118.394 118.394 121.619 -3.225 RESID 55 (R): HA 5.002 5.002 4.820 0.182 RESID 55 (R): C 174.778 174.778 175.330 -0.552 RESID 55 (R): CA 56.073 56.073 55.630 0.443 RESID 55 (R): CB 31.457 31.457 30.007 1.450 RESID 55 (R): H 8.786 8.786 8.810 -0.024 RESID 56 (T): N 110.430 110.430 112.559 -2.129 RESID 56 (T): HA 4.690 4.690 4.625 0.065 RESID 56 (T): C 172.583 172.583 173.107 -0.524 RESID 56 (T): CA 59.078 59.078 59.841 -0.763 RESID 56 (T): CB 70.956 70.956 71.237 -0.281 RESID 56 (T): H 7.421 7.421 7.672 -0.251 RESID 57 (D): N 119.012 119.012 123.587 -4.575 RESID 57 (D): HA 4.669 4.669 4.738 -0.069 RESID 57 (D): C 176.660 176.660 177.042 -0.382 RESID 57 (D): CA 54.956 54.956 55.127 -0.171 RESID 57 (D): CB 40.615 40.615 40.884 -0.269 RESID 57 (D): H 8.227 8.227 8.512 -0.285 RESID 58 (R): N 112.926 112.926 116.939 -4.013 RESID 58 (R): HA 3.243 3.243 3.894 -0.651 RESID 58 (R): C 174.617 174.617 176.627 -2.010 RESID 58 (R): CA 57.402 57.402 57.526 -0.124 RESID 58 (R): CB 25.671 25.671 26.967 -1.296 RESID 58 (R): H 9.491 9.491 8.771 0.720 RESID 59 (C): N 113.341 113.341 113.831 -0.490 RESID 59 (C): HA 4.456 4.456 4.542 -0.086 RESID 59 (C): C 173.236 173.236 175.918 -2.682 RESID 59 (C): CA 56.422 56.422 58.857 -2.435 RESID 59 (C): CB 44.321 44.321 27.772 16.549 RESID 59 (C): H 7.797 7.797 7.939 -0.142 RESID 60 (N): N 121.757 121.757 120.674 1.083 RESID 60 (N): HA 4.724 4.724 4.667 0.057 RESID 60 (N): C 172.744 172.744 174.098 -1.354 RESID 60 (N): CA 52.040 52.040 51.679 0.361 RESID 60 (N): CB 36.021 36.021 36.546 -0.525 RESID 60 (N): H 9.079 9.079 8.471 0.608 N HA C CA CB H RESID 3 (C): -1.767 -0.037 0.349 -7.050 9.308 -0.344 RESID 4 (H): -4.749 0.465 -0.225 -0.646 -3.251 0.373 RESID 5 (N): -4.315 -0.029 -2.123 -1.068 -2.252 0.326 RESID 6 (Q): 7.913 0.094 -1.463 -1.094 -3.559 1.429 RESID 7 (Q): -0.781 -0.245 -0.306 -0.699 -1.875 -0.071 RESID 8 (S): 0.607 -0.110 -1.501 -1.397 -0.989 0.623 RESID 9 (S): 2.515 0.199 -1.857 -1.896 -1.220 -0.214 RESID 10 (Q): -1.897 0.098 -2.042 -0.798 -0.850 0.509 RESID 11 (P): ----- 0.101 -0.921 -1.646 -1.410 ----- RESID 12 (P): ----- -0.560 -0.041 -0.910 -0.944 ----- RESID 13 (T): -3.526 -0.064 2.053 -0.129 0.225 -0.341 RESID 14 (T): 4.449 0.393 -1.079 -0.960 -0.409 0.480 RESID 15 (K): -1.813 -0.053 -1.160 -1.413 -1.911 0.022 RESID 16 (T): 1.260 -0.149 -0.966 -0.457 -0.847 0.226 RESID 17 (C): -0.465 0.191 -1.061 -5.818 12.299 0.491 RESID 18 (S): -0.923 -0.084 -1.095 -0.466 -2.086 0.305 RESID 19 (G): -1.305 ----- -0.545 -0.827 ----- -0.277 RESID 20 (E): -0.576 -0.094 0.517 0.468 -1.542 -0.214 RESID 21 (T): 0.252 -0.075 0.050 -0.861 -0.760 0.333 RESID 22 (N): 0.975 0.141 -0.161 -0.999 1.071 -0.004 RESID 23 (C): -1.850 0.669 0.302 -6.955 9.932 0.236 RESID 24 (Y): -5.371 0.347 0.668 0.589 -0.921 0.025 RESID 25 (K): 2.973 0.376 -2.717 -0.307 0.571 0.395 RESID 26 (K): 1.315 0.054 -2.149 -1.493 1.458 0.779 RESID 27 (W): 1.579 0.399 -0.829 -0.593 0.875 0.465 RESID 28 (W): -0.254 -0.115 -1.864 -0.371 -0.727 -0.130 RESID 29 (S): -1.028 0.681 -1.135 -0.781 -0.531 0.024 RESID 30 (D): 3.384 0.102 0.767 -1.214 -1.911 0.675 RESID 31 (H): -0.402 -0.163 -1.143 -0.117 -3.102 0.587 RESID 32 (R): -0.296 -0.332 -0.415 -1.243 -2.559 0.418 RESID 33 (G): 3.213 ----- -1.055 -0.860 ----- 0.446 RESID 34 (T): 0.198 0.181 -1.246 -1.470 0.122 0.161 RESID 35 (I): 3.473 0.039 -1.004 -1.319 -0.885 0.547 RESID 36 (I): -3.425 0.306 -0.132 -1.152 -0.235 -0.644 RESID 37 (E): 1.377 -0.009 -1.608 -1.361 0.473 0.423 RESID 38 (R): -1.724 -0.028 -1.321 -1.440 -0.038 0.562 RESID 39 (G): -2.681 ----- -0.453 0.583 ----- -0.821 RESID 40 (C): -1.412 0.554 -2.135 -4.011 16.531 0.056 RESID 41 (G): -1.937 ----- -2.318 -2.082 ----- 0.139 RESID 42 (C): -9.384 0.030 -2.609 -3.846 10.374 -0.496 RESID 43 (P): ----- -0.190 -1.690 -1.099 -0.883 ----- RESID 44 (K): -2.599 -0.321 0.066 -0.524 -1.832 -0.429 RESID 45 (V): -2.809 0.141 -0.976 -1.932 -0.222 0.099 RESID 46 (K): 1.035 -0.119 -2.223 -0.741 -0.270 -0.233 RESID 47 (P): ----- 0.093 -1.037 -1.087 -0.989 ----- RESID 48 (G): 1.469 ----- -1.046 -0.692 ----- 0.120 RESID 49 (V): -0.685 0.155 -1.256 -1.058 -0.178 0.013 RESID 50 (N): 1.046 -0.325 -1.024 0.238 -1.634 -0.087 RESID 51 (L): -0.557 -0.090 -0.593 -0.299 0.368 -0.078 RESID 52 (N): 2.174 0.167 -0.079 -0.580 0.516 0.694 RESID 53 (C): -0.358 -0.017 -3.727 -5.224 13.714 0.256 RESID 54 (C): -0.857 0.375 -0.052 -3.807 14.147 0.230 RESID 55 (R): -3.225 0.182 -0.552 0.443 1.450 -0.024 RESID 56 (T): -2.129 0.065 -0.524 -0.763 -0.281 -0.251 RESID 57 (D): -4.575 -0.069 -0.382 -0.171 -0.269 -0.285 RESID 58 (R): -4.013 -0.651 -2.010 -0.124 -1.296 0.720 RESID 59 (C): -0.490 -0.086 -2.682 -2.435 16.549 -0.142 RESID 60 (N): 1.083 0.057 -1.354 0.361 -0.525 0.608 DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 55 Average Difference: 0.518 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 64 Average Difference: -0.061 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.403 ppm Count: 59 Average Difference: 0.987 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 2.107 ppm Count: 59 Average Difference: 1.333 +/- 1.646 ppm DATA CS_STAT_INFO CB RMS: 5.220 ppm Count: 54 Average Difference: -1.208 +/- 5.126 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 55 Average Difference: -0.162 +/- 0.408 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 127.735 127.735 123.727 4.008 RESID 2 (E): HA 5.038 5.038 5.224 -0.186 RESID 2 (E): C 174.236 174.236 175.706 -1.470 RESID 2 (E): CA 53.432 53.432 54.282 -0.850 RESID 2 (E): CB 30.992 30.992 32.477 -1.485 RESID 2 (E): H 8.870 8.870 8.246 0.624 RESID 3 (C): N 120.495 120.495 120.546 -0.051 RESID 3 (C): HA 5.051 5.051 5.109 -0.058 RESID 3 (C): C 174.727 174.727 174.705 0.022 RESID 3 (C): CA 50.417 50.417 57.820 -7.403 RESID 3 (C): CB 39.929 39.929 30.521 9.408 RESID 3 (C): H 8.664 8.664 9.001 -0.337 RESID 4 (H): N 120.439 120.439 124.893 -4.454 RESID 4 (H): HA 5.171 5.171 4.668 0.503 RESID 4 (H): C 175.445 175.445 175.432 0.013 RESID 4 (H): CA 57.135 57.135 58.034 -0.899 RESID 4 (H): CB 27.353 27.353 30.688 -3.335 RESID 4 (H): H 9.647 9.647 9.286 0.361 RESID 5 (N): N 116.539 116.539 119.229 -2.690 RESID 5 (N): HA 4.798 4.798 4.848 -0.050 RESID 5 (N): C 173.159 173.159 175.516 -2.357 RESID 5 (N): CA 51.110 51.110 52.153 -1.042 RESID 5 (N): CB 37.952 37.952 40.556 -2.604 RESID 5 (N): H 8.284 8.284 8.004 0.280 RESID 6 (Q): N 126.434 126.434 118.588 7.846 RESID 6 (Q): HA 4.508 4.508 4.226 0.282 RESID 6 (Q): C 173.856 173.856 175.167 -1.311 RESID 6 (Q): CA 54.973 54.973 56.501 -1.528 RESID 6 (Q): CB 25.850 25.850 29.502 -3.652 RESID 6 (Q): H 9.069 9.069 7.769 1.300 RESID 7 (Q): N 121.867 121.867 124.739 -2.872 RESID 7 (Q): HA 4.735 4.735 5.238 -0.503 RESID 7 (Q): C 175.782 175.782 175.814 -0.032 RESID 7 (Q): CA 53.731 53.731 53.776 -0.045 RESID 7 (Q): CB 29.925 29.925 30.595 -0.670 RESID 7 (Q): H 8.393 8.393 8.506 -0.113 RESID 8 (S): N 116.084 116.084 123.086 -7.002 RESID 8 (S): HA 3.836 3.836 3.950 -0.114 RESID 8 (S): C 173.893 173.893 175.152 -1.259 RESID 8 (S): CA 59.315 59.315 60.241 -0.926 RESID 8 (S): CB 61.573 61.573 62.083 -0.510 RESID 8 (S): H 9.651 9.651 9.062 0.589 RESID 9 (S): N 119.720 119.720 119.239 0.481 RESID 9 (S): HA 4.623 4.623 4.383 0.240 RESID 9 (S): C 173.119 173.119 174.831 -1.712 RESID 9 (S): CA 56.718 56.718 58.361 -1.643 RESID 9 (S): CB 61.958 61.958 63.096 -1.137 RESID 9 (S): H 8.253 8.253 8.459 -0.206 RESID 10 (Q): N 121.130 121.130 122.499 -1.369 RESID 10 (Q): HA 4.297 4.297 4.196 0.101 RESID 10 (Q): C 172.098 172.098 173.898 -1.800 RESID 10 (Q): CA 54.310 54.310 55.749 -1.439 RESID 10 (Q): CB 26.550 26.550 27.990 -1.440 RESID 10 (Q): H 8.038 8.038 7.630 0.407 RESID 11 (P): HA 4.529 4.529 4.449 0.080 RESID 11 (P): C 174.059 174.059 174.926 -0.867 RESID 11 (P): CA 60.718 60.718 62.301 -1.583 RESID 11 (P): CB 30.046 30.046 31.376 -1.330 RESID 12 (P): HA 3.775 3.775 4.340 -0.565 RESID 12 (P): C 175.895 175.895 175.938 -0.043 RESID 12 (P): CA 62.814 62.814 63.746 -0.932 RESID 12 (P): CB 31.256 31.256 32.110 -0.854 RESID 13 (T): N 113.795 113.795 117.435 -3.640 RESID 13 (T): HA 4.720 4.720 4.809 -0.089 RESID 13 (T): C 174.613 174.613 172.436 2.177 RESID 13 (T): CA 59.608 59.608 59.877 -0.269 RESID 13 (T): CB 72.165 72.165 72.009 0.156 RESID 13 (T): H 7.918 7.918 8.207 -0.289 RESID 14 (T): N 113.678 113.678 108.426 5.252 RESID 14 (T): HA 4.996 4.996 4.632 0.364 RESID 14 (T): C 172.085 172.085 172.917 -0.832 RESID 14 (T): CA 59.268 59.268 60.085 -0.817 RESID 14 (T): CB 71.359 71.359 71.585 -0.227 RESID 14 (T): H 8.612 8.612 8.030 0.582 RESID 15 (K): N 118.848 118.848 121.300 -2.452 RESID 15 (K): HA 4.623 4.623 4.666 -0.043 RESID 15 (K): C 173.408 173.408 175.011 -1.603 RESID 15 (K): CA 53.470 53.470 54.469 -0.999 RESID 15 (K): CB 35.389 35.389 36.353 -0.964 RESID 15 (K): H 8.719 8.719 8.635 0.084 RESID 16 (T): N 119.522 119.522 120.141 -0.619 RESID 16 (T): HA 4.466 4.466 4.573 -0.107 RESID 16 (T): C 173.947 173.947 174.771 -0.824 RESID 16 (T): CA 62.004 62.004 63.327 -1.323 RESID 16 (T): CB 68.162 68.162 69.170 -1.008 RESID 16 (T): H 8.568 8.568 8.232 0.336 RESID 17 (C): N 126.659 126.659 126.852 -0.193 RESID 17 (C): HA 4.801 4.801 4.556 0.245 RESID 17 (C): C 174.293 174.293 175.016 -0.723 RESID 17 (C): CA 52.113 52.113 58.256 -6.143 RESID 17 (C): CB 38.548 38.548 26.494 12.054 RESID 17 (C): H 8.806 8.806 8.524 0.282 RESID 18 (S): N 120.410 120.410 121.277 -0.867 RESID 18 (S): HA 4.478 4.478 4.537 -0.059 RESID 18 (S): C 174.252 174.252 175.512 -1.260 RESID 18 (S): CA 57.546 57.546 58.530 -0.984 RESID 18 (S): CB 61.955 61.955 63.595 -1.640 RESID 18 (S): H 8.896 8.896 8.534 0.362 RESID 19 (G): N 112.665 112.665 114.108 -1.443 RESID 19 (G): C 173.293 173.293 173.578 -0.285 RESID 19 (G): CA 44.670 44.670 45.622 -0.952 RESID 19 (G): H 8.571 8.571 8.739 -0.168 RESID 20 (E): N 118.512 118.512 119.324 -0.812 RESID 20 (E): HA 4.568 4.568 4.679 -0.111 RESID 20 (E): C 175.322 175.322 175.379 -0.057 RESID 20 (E): CA 55.447 55.447 54.720 0.727 RESID 20 (E): CB 30.258 30.258 31.892 -1.633 RESID 20 (E): H 7.771 7.771 7.964 -0.193 RESID 21 (T): N 110.032 110.032 109.848 0.184 RESID 21 (T): HA 4.368 4.368 4.437 -0.069 RESID 21 (T): C 173.117 173.117 172.984 0.133 RESID 21 (T): CA 60.519 60.519 61.548 -1.029 RESID 21 (T): CB 68.968 68.968 69.786 -0.818 RESID 21 (T): H 8.675 8.675 8.331 0.344 RESID 22 (N): N 119.136 119.136 118.921 0.215 RESID 22 (N): HA 5.456 5.456 5.314 0.142 RESID 22 (N): C 173.107 173.107 173.260 -0.153 RESID 22 (N): CA 51.367 51.367 52.452 -1.085 RESID 22 (N): CB 43.937 43.937 42.877 1.060 RESID 22 (N): H 7.818 7.818 7.876 -0.058 RESID 23 (C): N 116.239 116.239 117.626 -1.387 RESID 23 (C): HA 5.612 5.612 4.932 0.680 RESID 23 (C): C 174.106 174.106 173.787 0.319 RESID 23 (C): CA 51.759 51.759 58.626 -6.867 RESID 23 (C): CB 38.731 38.731 28.355 10.376 RESID 23 (C): H 9.265 9.265 9.117 0.148 RESID 24 (Y): N 113.685 113.685 119.215 -5.530 RESID 24 (Y): HA 6.220 6.220 5.880 0.340 RESID 24 (Y): C 174.535 174.535 173.735 0.800 RESID 24 (Y): CA 55.456 55.456 54.972 0.484 RESID 24 (Y): CB 41.038 41.038 41.981 -0.943 RESID 24 (Y): H 8.741 8.741 8.779 -0.038 RESID 25 (K): N 125.693 125.693 123.200 2.493 RESID 25 (K): HA 5.087 5.087 4.643 0.444 RESID 25 (K): C 172.539 172.539 175.107 -2.568 RESID 25 (K): CA 55.316 55.316 55.740 -0.424 RESID 25 (K): CB 36.420 36.420 35.426 0.994 RESID 25 (K): H 9.104 9.104 8.833 0.271 RESID 26 (K): N 129.854 129.854 128.207 1.647 RESID 26 (K): HA 5.899 5.899 5.858 0.041 RESID 26 (K): C 173.815 173.815 175.989 -2.174 RESID 26 (K): CA 53.381 53.381 54.662 -1.281 RESID 26 (K): CB 37.099 37.099 35.385 1.714 RESID 26 (K): H 9.982 9.982 9.208 0.774 RESID 27 (W): N 123.412 123.412 121.637 1.775 RESID 27 (W): HA 6.212 6.212 5.740 0.472 RESID 27 (W): C 172.810 172.810 173.638 -0.828 RESID 27 (W): CA 56.267 56.267 56.785 -0.518 RESID 27 (W): CB 33.374 33.374 32.653 0.721 RESID 27 (W): H 9.119 9.119 8.644 0.475 RESID 28 (W): N 120.984 120.984 120.739 0.245 RESID 28 (W): HA 5.017 5.017 5.146 -0.129 RESID 28 (W): C 171.959 171.959 173.645 -1.686 RESID 28 (W): CA 56.106 56.106 56.422 -0.316 RESID 28 (W): CB 30.758 30.758 31.392 -0.634 RESID 28 (W): H 8.679 8.679 8.841 -0.162 RESID 29 (S): N 113.876 113.876 116.334 -2.458 RESID 29 (S): HA 5.246 5.246 4.515 0.731 RESID 29 (S): C 173.021 173.021 173.674 -0.653 RESID 29 (S): CA 56.493 56.493 57.427 -0.934 RESID 29 (S): CB 64.345 64.345 64.037 0.308 RESID 29 (S): H 8.552 8.552 8.662 -0.110 RESID 30 (D): N 125.122 125.122 124.592 0.530 RESID 30 (D): HA 4.825 4.825 4.946 -0.121 RESID 30 (D): C 175.923 175.923 175.065 0.858 RESID 30 (D): CA 52.176 52.176 53.444 -1.268 RESID 30 (D): CB 41.496 41.496 43.305 -1.809 RESID 30 (D): H 8.596 8.596 8.248 0.348 RESID 31 (H): N 117.632 117.632 118.608 -0.976 RESID 31 (H): HA 4.386 4.386 4.460 -0.074 RESID 31 (H): C 174.685 174.685 176.099 -1.414 RESID 31 (H): CA 57.535 57.535 58.215 -0.680 RESID 31 (H): CB 27.086 27.086 30.372 -3.286 RESID 31 (H): H 8.772 8.772 8.575 0.197 RESID 32 (R): N 117.896 117.896 118.263 -0.367 RESID 32 (R): HA 4.202 4.202 4.442 -0.240 RESID 32 (R): C 175.318 175.318 175.433 -0.115 RESID 32 (R): CA 55.834 55.834 57.164 -1.330 RESID 32 (R): CB 29.508 29.508 32.234 -2.726 RESID 32 (R): H 8.678 8.678 8.305 0.373 RESID 33 (G): N 108.623 108.623 105.343 3.280 RESID 33 (G): C 171.412 171.412 172.776 -1.364 RESID 33 (G): CA 43.657 43.657 44.691 -1.034 RESID 33 (G): H 7.904 7.904 7.499 0.405 RESID 34 (T): N 117.635 117.635 116.020 1.615 RESID 34 (T): HA 4.623 4.623 4.572 0.051 RESID 34 (T): C 172.818 172.818 174.108 -1.290 RESID 34 (T): CA 61.783 61.783 62.843 -1.060 RESID 34 (T): CB 69.196 69.196 68.648 0.548 RESID 34 (T): H 8.322 8.322 8.227 0.095 RESID 35 (I): N 131.385 131.385 127.836 3.549 RESID 35 (I): HA 3.877 3.877 3.840 0.037 RESID 35 (I): C 173.094 173.094 174.163 -1.069 RESID 35 (I): CA 59.088 59.088 60.377 -1.289 RESID 35 (I): CB 37.467 37.467 38.608 -1.141 RESID 35 (I): H 8.643 8.643 8.210 0.433 RESID 36 (I): N 121.317 121.317 125.905 -4.588 RESID 36 (I): HA 5.131 5.131 4.785 0.346 RESID 36 (I): C 174.646 174.646 175.024 -0.378 RESID 36 (I): CA 58.817 58.817 59.981 -1.164 RESID 36 (I): CB 40.952 40.952 40.341 0.611 RESID 36 (I): H 7.462 7.462 8.872 -1.410 RESID 37 (E): N 128.954 128.954 127.699 1.255 RESID 37 (E): HA 4.897 4.897 4.911 -0.014 RESID 37 (E): C 173.236 173.236 175.149 -1.913 RESID 37 (E): CA 53.724 53.724 55.556 -1.832 RESID 37 (E): CB 33.639 33.639 33.109 0.530 RESID 37 (E): H 9.888 9.888 9.288 0.600 RESID 38 (R): N 123.859 123.859 123.951 -0.092 RESID 38 (R): HA 4.835 4.835 4.799 0.036 RESID 38 (R): C 174.209 174.209 175.572 -1.363 RESID 38 (R): CA 52.930 52.930 54.152 -1.222 RESID 38 (R): CB 33.980 33.980 33.953 0.027 RESID 38 (R): H 8.661 8.661 8.096 0.565 RESID 39 (G): N 104.392 104.392 107.219 -2.827 RESID 39 (G): C 171.159 171.159 171.727 -0.568 RESID 39 (G): CA 45.442 45.442 44.972 0.470 RESID 39 (G): H 6.267 6.267 7.083 -0.816 RESID 40 (C): N 118.836 118.836 120.336 -1.500 RESID 40 (C): HA 5.185 5.185 4.643 0.542 RESID 40 (C): C 174.093 174.093 176.256 -2.163 RESID 40 (C): CA 55.413 55.413 59.528 -4.115 RESID 40 (C): CB 43.610 43.610 26.989 16.621 RESID 40 (C): H 8.693 8.693 8.676 0.017 RESID 41 (G): N 111.168 111.168 113.138 -1.970 RESID 41 (G): C 169.975 169.975 172.281 -2.306 RESID 41 (G): CA 43.139 43.139 45.223 -2.084 RESID 41 (G): H 9.237 9.237 9.091 0.146 RESID 42 (C): N 113.121 113.121 121.028 -7.907 RESID 42 (C): HA 5.069 5.069 5.025 0.044 RESID 42 (C): C 170.387 170.387 173.255 -2.868 RESID 42 (C): CA 52.343 52.343 56.098 -3.755 RESID 42 (C): CB 36.986 36.986 25.911 11.075 RESID 42 (C): H 8.058 8.058 8.618 -0.560 RESID 43 (P): HA 4.255 4.255 4.510 -0.255 RESID 43 (P): C 173.571 173.571 175.273 -1.702 RESID 43 (P): CA 61.477 61.477 62.644 -1.167 RESID 43 (P): CB 31.517 31.517 32.324 -0.807 RESID 44 (K): N 116.977 116.977 118.781 -1.804 RESID 44 (K): HA 4.159 4.159 4.499 -0.340 RESID 44 (K): C 176.592 176.592 176.062 0.530 RESID 44 (K): CA 55.063 55.063 55.316 -0.252 RESID 44 (K): CB 31.648 31.648 33.288 -1.640 RESID 44 (K): H 7.767 7.767 8.137 -0.370 RESID 45 (V): N 116.938 116.938 117.868 -0.930 RESID 45 (V): HA 4.406 4.406 4.304 0.102 RESID 45 (V): C 174.435 174.435 175.138 -0.703 RESID 45 (V): CA 58.381 58.381 60.697 -2.316 RESID 45 (V): CB 34.085 34.085 33.712 0.373 RESID 45 (V): H 8.127 8.127 8.144 -0.017 RESID 46 (K): N 122.896 122.896 121.702 1.194 RESID 46 (K): HA 4.396 4.396 4.532 -0.136 RESID 46 (K): C 172.594 172.594 174.704 -2.110 RESID 46 (K): CA 53.383 53.383 54.064 -0.681 RESID 46 (K): CB 31.283 31.283 31.578 -0.295 RESID 46 (K): H 7.863 7.863 8.173 -0.310 RESID 47 (P): HA 4.239 4.239 4.143 0.096 RESID 47 (P): C 176.608 176.608 177.659 -1.051 RESID 47 (P): CA 63.159 63.159 64.225 -1.066 RESID 47 (P): CB 30.650 30.650 31.648 -0.998 RESID 48 (G): N 112.179 112.179 111.716 0.463 RESID 48 (G): C 172.916 172.916 173.864 -0.948 RESID 48 (G): CA 44.122 44.122 44.762 -0.640 RESID 48 (G): H 8.585 8.585 8.499 0.086 RESID 49 (V): N 121.312 121.312 122.272 -0.960 RESID 49 (V): HA 4.036 4.036 3.919 0.117 RESID 49 (V): C 173.875 173.875 175.152 -1.277 RESID 49 (V): CA 61.147 61.147 61.868 -0.721 RESID 49 (V): CB 31.780 31.780 31.838 -0.058 RESID 49 (V): H 7.545 7.545 7.625 -0.080 RESID 50 (N): N 124.651 124.651 123.454 1.197 RESID 50 (N): HA 4.275 4.275 4.582 -0.307 RESID 50 (N): C 171.865 171.865 172.985 -1.120 RESID 50 (N): CA 52.193 52.193 51.948 0.245 RESID 50 (N): CB 37.780 37.780 39.280 -1.500 RESID 50 (N): H 8.216 8.216 8.373 -0.157 RESID 51 (L): N 122.116 122.116 122.398 -0.282 RESID 51 (L): HA 5.213 5.213 5.298 -0.085 RESID 51 (L): C 174.585 174.585 175.155 -0.570 RESID 51 (L): CA 53.287 53.287 53.760 -0.473 RESID 51 (L): CB 46.262 46.262 45.936 0.326 RESID 51 (L): H 8.096 8.096 8.181 -0.085 RESID 52 (N): N 124.854 124.854 122.635 2.219 RESID 52 (N): HA 5.166 5.166 5.007 0.159 RESID 52 (N): C 173.251 173.251 173.418 -0.167 RESID 52 (N): CA 51.886 51.886 52.302 -0.416 RESID 52 (N): CB 41.606 41.606 41.302 0.304 RESID 52 (N): H 9.387 9.387 8.677 0.710 RESID 53 (C): N 122.521 122.521 122.502 0.019 RESID 53 (C): HA 5.847 5.847 5.842 0.005 RESID 53 (C): C 171.442 171.442 175.157 -3.715 RESID 53 (C): CA 52.930 52.930 58.081 -5.151 RESID 53 (C): CB 42.537 42.537 28.497 14.040 RESID 53 (C): H 8.933 8.933 8.662 0.271 RESID 54 (C): N 120.045 120.045 120.653 -0.608 RESID 54 (C): HA 5.202 5.202 4.821 0.381 RESID 54 (C): C 173.402 173.402 173.390 0.012 RESID 54 (C): CA 53.439 53.439 57.324 -3.885 RESID 54 (C): CB 45.084 45.084 30.897 14.187 RESID 54 (C): H 9.383 9.383 9.154 0.229 RESID 55 (R): N 118.394 118.394 121.611 -3.217 RESID 55 (R): HA 5.002 5.002 4.826 0.176 RESID 55 (R): C 174.778 174.778 175.340 -0.562 RESID 55 (R): CA 56.073 56.073 55.615 0.458 RESID 55 (R): CB 31.457 31.457 30.012 1.445 RESID 55 (R): H 8.786 8.786 8.812 -0.026 RESID 56 (T): N 110.430 110.430 112.532 -2.102 RESID 56 (T): HA 4.690 4.690 4.598 0.092 RESID 56 (T): C 172.583 172.583 173.187 -0.604 RESID 56 (T): CA 59.078 59.078 59.844 -0.766 RESID 56 (T): CB 70.956 70.956 71.407 -0.452 RESID 56 (T): H 7.421 7.421 7.681 -0.260 RESID 57 (D): N 119.012 119.012 123.575 -4.563 RESID 57 (D): HA 4.669 4.669 4.549 0.120 RESID 57 (D): C 176.660 176.660 177.039 -0.379 RESID 57 (D): CA 54.956 54.956 56.092 -1.136 RESID 57 (D): CB 40.615 40.615 41.097 -0.482 RESID 57 (D): H 8.227 8.227 8.432 -0.205 RESID 58 (R): N 112.926 112.926 116.783 -3.857 RESID 58 (R): HA 3.243 3.243 3.896 -0.653 RESID 58 (R): C 174.617 174.617 176.853 -2.236 RESID 58 (R): CA 57.402 57.402 57.452 -0.049 RESID 58 (R): CB 25.671 25.671 27.005 -1.334 RESID 58 (R): H 9.491 9.491 8.855 0.636 RESID 59 (C): N 113.341 113.341 113.831 -0.490 RESID 59 (C): HA 4.456 4.456 4.548 -0.092 RESID 59 (C): C 173.236 173.236 175.941 -2.705 RESID 59 (C): CA 56.422 56.422 58.820 -2.398 RESID 59 (C): CB 44.321 44.321 27.767 16.554 RESID 59 (C): H 7.797 7.797 7.965 -0.168 RESID 60 (N): N 121.757 121.757 120.917 0.840 RESID 60 (N): HA 4.724 4.724 4.653 0.071 RESID 60 (N): C 172.744 172.744 174.085 -1.341 RESID 60 (N): CA 52.040 52.040 51.820 0.220 RESID 60 (N): CB 36.021 36.021 36.638 -0.617 RESID 60 (N): H 9.079 9.079 8.501 0.578 N HA C CA CB H RESID 3 (C): -0.051 -0.058 0.022 -7.403 9.408 -0.337 RESID 4 (H): -4.454 0.503 0.013 -0.899 -3.335 0.361 RESID 5 (N): -2.690 -0.050 -2.357 -1.042 -2.604 0.280 RESID 6 (Q): 7.846 0.282 -1.311 -1.528 -3.652 1.300 RESID 7 (Q): -2.872 -0.503 -0.032 -0.045 -0.670 -0.113 RESID 8 (S): -7.002 -0.114 -1.259 -0.926 -0.510 0.589 RESID 9 (S): 0.481 0.240 -1.712 -1.643 -1.137 -0.206 RESID 10 (Q): -1.369 0.101 -1.800 -1.439 -1.440 0.407 RESID 11 (P): ----- 0.080 -0.867 -1.583 -1.330 ----- RESID 12 (P): ----- -0.565 -0.043 -0.932 -0.854 ----- RESID 13 (T): -3.640 -0.089 2.177 -0.269 0.156 -0.289 RESID 14 (T): 5.252 0.364 -0.832 -0.817 -0.227 0.582 RESID 15 (K): -2.452 -0.043 -1.603 -0.999 -0.964 0.084 RESID 16 (T): -0.619 -0.107 -0.824 -1.323 -1.008 0.336 RESID 17 (C): -0.193 0.245 -0.723 -6.143 12.054 0.282 RESID 18 (S): -0.867 -0.059 -1.260 -0.984 -1.640 0.362 RESID 19 (G): -1.443 ----- -0.285 -0.952 ----- -0.168 RESID 20 (E): -0.812 -0.111 -0.057 0.727 -1.633 -0.193 RESID 21 (T): 0.184 -0.069 0.133 -1.029 -0.818 0.344 RESID 22 (N): 0.215 0.142 -0.153 -1.085 1.060 -0.058 RESID 23 (C): -1.387 0.680 0.319 -6.867 10.376 0.148 RESID 24 (Y): -5.530 0.340 0.800 0.484 -0.943 -0.038 RESID 25 (K): 2.493 0.444 -2.568 -0.424 0.994 0.271 RESID 26 (K): 1.647 0.041 -2.174 -1.281 1.714 0.774 RESID 27 (W): 1.775 0.472 -0.828 -0.518 0.721 0.475 RESID 28 (W): 0.245 -0.129 -1.686 -0.316 -0.634 -0.162 RESID 29 (S): -2.458 0.731 -0.653 -0.934 0.308 -0.110 RESID 30 (D): 0.530 -0.121 0.858 -1.268 -1.809 0.348 RESID 31 (H): -0.976 -0.074 -1.414 -0.680 -3.286 0.197 RESID 32 (R): -0.367 -0.240 -0.115 -1.330 -2.726 0.373 RESID 33 (G): 3.280 ----- -1.364 -1.034 ----- 0.405 RESID 34 (T): 1.615 0.051 -1.290 -1.060 0.548 0.095 RESID 35 (I): 3.549 0.037 -1.069 -1.289 -1.141 0.433 RESID 36 (I): -4.588 0.346 -0.378 -1.164 0.611 -1.410 RESID 37 (E): 1.255 -0.014 -1.913 -1.832 0.530 0.600 RESID 38 (R): -0.092 0.036 -1.363 -1.222 0.027 0.565 RESID 39 (G): -2.827 ----- -0.568 0.470 ----- -0.816 RESID 40 (C): -1.500 0.542 -2.163 -4.115 16.621 0.017 RESID 41 (G): -1.970 ----- -2.306 -2.084 ----- 0.146 RESID 42 (C): -7.907 0.044 -2.868 -3.755 11.075 -0.560 RESID 43 (P): ----- -0.255 -1.702 -1.167 -0.807 ----- RESID 44 (K): -1.804 -0.340 0.530 -0.252 -1.640 -0.370 RESID 45 (V): -0.930 0.102 -0.703 -2.316 0.373 -0.017 RESID 46 (K): 1.194 -0.136 -2.110 -0.681 -0.295 -0.310 RESID 47 (P): ----- 0.096 -1.051 -1.066 -0.998 ----- RESID 48 (G): 0.463 ----- -0.948 -0.640 ----- 0.086 RESID 49 (V): -0.960 0.117 -1.277 -0.721 -0.058 -0.080 RESID 50 (N): 1.197 -0.307 -1.120 0.245 -1.500 -0.157 RESID 51 (L): -0.282 -0.085 -0.570 -0.473 0.326 -0.085 RESID 52 (N): 2.219 0.159 -0.167 -0.416 0.304 0.710 RESID 53 (C): 0.019 0.005 -3.715 -5.151 14.040 0.271 RESID 54 (C): -0.608 0.381 0.012 -3.885 14.187 0.229 RESID 55 (R): -3.217 0.176 -0.562 0.458 1.445 -0.026 RESID 56 (T): -2.102 0.092 -0.604 -0.766 -0.452 -0.260 RESID 57 (D): -4.563 0.120 -0.379 -1.136 -0.482 -0.205 RESID 58 (R): -3.857 -0.653 -2.236 -0.049 -1.334 0.636 RESID 59 (C): -0.490 -0.092 -2.705 -2.398 16.554 -0.168 RESID 60 (N): 0.840 0.071 -1.341 0.220 -0.617 0.578 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 55 Average Difference: 0.665 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 64 Average Difference: -0.056 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.418 ppm Count: 59 Average Difference: 0.977 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 2.154 ppm Count: 59 Average Difference: 1.383 +/- 1.666 ppm DATA CS_STAT_INFO CB RMS: 5.276 ppm Count: 54 Average Difference: -1.322 +/- 5.156 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 55 Average Difference: -0.123 +/- 0.434 ppm