For BMRB entry 19552: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 118.855 -2.907 RESID 2 (S): HA 4.612 4.612 4.564 0.048 RESID 2 (S): C 173.852 173.852 173.884 -0.032 RESID 2 (S): CA 58.197 58.197 58.412 -0.215 RESID 2 (S): CB 64.529 64.529 62.594 1.935 RESID 2 (S): H 8.666 8.666 8.379 0.287 RESID 3 (A): N 126.294 126.294 126.901 -0.607 RESID 3 (A): HA 4.442 4.442 4.730 -0.288 RESID 3 (A): C 176.714 176.714 177.597 -0.883 RESID 3 (A): CA 52.473 52.473 51.671 0.802 RESID 3 (A): CB 19.661 19.661 20.738 -1.077 RESID 3 (A): H 8.433 8.433 8.247 0.186 RESID 4 (L): N 121.327 121.327 119.562 1.765 RESID 4 (L): HA 4.567 4.567 4.489 0.078 RESID 4 (L): C 176.271 176.271 176.531 -0.260 RESID 4 (L): CA 54.564 54.564 55.572 -1.008 RESID 4 (L): CB 43.766 43.766 42.277 1.489 RESID 4 (L): H 8.165 8.165 8.551 -0.386 RESID 5 (D): N 119.103 119.103 118.478 0.625 RESID 5 (D): HA 4.621 4.621 4.742 -0.121 RESID 5 (D): C 176.301 176.301 175.302 0.999 RESID 5 (D): CA 53.098 53.098 53.331 -0.233 RESID 5 (D): CB 42.169 42.169 42.541 -0.372 RESID 5 (D): H 8.097 8.097 8.081 0.016 RESID 6 (F): N 123.716 123.716 118.266 5.450 RESID 6 (F): HA 5.139 5.139 4.717 0.422 RESID 6 (F): C 176.266 176.266 174.772 1.494 RESID 6 (F): CA 57.768 57.768 57.466 0.302 RESID 6 (F): CB 39.425 39.425 39.797 -0.372 RESID 6 (F): H 8.841 8.841 8.219 0.622 RESID 7 (T): N 114.338 114.338 113.883 0.455 RESID 7 (T): HA 4.590 4.590 4.403 0.187 RESID 7 (T): C 177.294 177.294 175.615 1.679 RESID 7 (T): CA 63.423 63.423 59.486 3.937 RESID 7 (T): CB 70.175 70.175 70.002 0.173 RESID 7 (T): H 8.809 8.809 6.915 1.894 RESID 8 (S): N 122.221 122.221 120.822 1.399 RESID 8 (S): HA 4.158 4.158 4.273 -0.115 RESID 8 (S): C 175.146 175.146 174.664 0.482 RESID 8 (S): CA 62.906 62.906 60.499 2.407 RESID 8 (S): CB 62.807 62.807 63.356 -0.549 RESID 8 (S): H 9.657 9.657 8.802 0.855 RESID 9 (C): N 113.381 113.381 118.056 -4.675 RESID 9 (C): HA 4.748 4.748 4.682 0.066 RESID 9 (C): C 174.389 174.389 176.018 -1.629 RESID 9 (C): CA 57.155 57.155 57.577 -0.422 RESID 9 (C): CB 41.841 41.841 25.164 16.677 RESID 9 (C): H 8.694 8.694 7.512 1.182 RESID 10 (A): N 123.467 123.467 124.993 -1.526 RESID 10 (A): HA 3.934 3.934 3.963 -0.029 RESID 10 (A): C 179.432 179.432 178.616 0.816 RESID 10 (A): CA 56.491 56.491 55.372 1.119 RESID 10 (A): CB 19.361 19.361 18.571 0.790 RESID 10 (A): H 7.344 7.344 7.449 -0.104 RESID 11 (R): N 114.563 114.563 116.845 -2.282 RESID 11 (R): HA 4.425 4.425 4.110 0.315 RESID 11 (R): C 177.471 177.471 177.650 -0.179 RESID 11 (R): CA 56.619 56.619 57.615 -0.996 RESID 11 (R): CB 29.728 29.728 28.845 0.883 RESID 11 (R): H 9.161 9.161 8.415 0.746 RESID 12 (M): N 115.606 115.606 117.392 -1.786 RESID 12 (M): HA 3.819 3.819 4.234 -0.415 RESID 12 (M): C 175.125 175.125 176.148 -1.023 RESID 12 (M): CA 59.617 59.617 58.076 1.541 RESID 12 (M): CB 32.017 32.017 32.308 -0.291 RESID 12 (M): H 7.976 7.976 7.771 0.205 RESID 13 (N): N 117.664 117.664 114.941 2.723 RESID 13 (N): HA 5.102 5.102 4.848 0.254 RESID 13 (N): C 175.540 175.540 175.354 0.186 RESID 13 (N): CA 53.516 53.516 52.962 0.554 RESID 13 (N): CB 39.326 39.326 38.526 0.800 RESID 13 (N): H 8.714 8.714 7.742 0.972 RESID 14 (D): N 123.427 123.427 120.455 2.972 RESID 14 (D): HA 4.894 4.894 4.755 0.139 RESID 14 (D): C 176.553 176.553 175.655 0.898 RESID 14 (D): CA 53.211 53.211 52.543 0.668 RESID 14 (D): CB 39.655 39.655 41.254 -1.599 RESID 14 (D): H 8.057 8.057 7.978 0.079 RESID 15 (G): N 108.142 108.142 107.526 0.616 RESID 15 (G): C 173.718 173.718 174.521 -0.803 RESID 15 (G): CA 44.536 44.536 44.441 0.095 RESID 15 (G): H 7.833 7.833 7.294 0.539 RESID 16 (A): N 124.207 124.207 123.091 1.116 RESID 16 (A): HA 4.201 4.201 4.032 0.169 RESID 16 (A): C 181.227 181.227 179.114 2.113 RESID 16 (A): CA 55.357 55.357 54.900 0.457 RESID 16 (A): CB 18.438 18.438 18.901 -0.463 RESID 16 (A): H 8.706 8.706 8.295 0.411 RESID 17 (L): N 118.708 118.708 118.597 0.111 RESID 17 (L): HA 4.273 4.273 4.131 0.142 RESID 17 (L): C 179.193 179.193 178.983 0.210 RESID 17 (L): CA 57.614 57.614 57.285 0.329 RESID 17 (L): CB 41.410 41.410 41.021 0.389 RESID 17 (L): H 8.696 8.696 8.236 0.460 RESID 18 (G): N 107.929 107.929 106.741 1.188 RESID 18 (G): C 175.408 175.408 175.485 -0.077 RESID 18 (G): CA 47.877 47.877 47.162 0.715 RESID 18 (G): H 7.612 7.612 7.788 -0.176 RESID 19 (A): N 121.305 121.305 124.915 -3.610 RESID 19 (A): HA 4.026 4.026 3.862 0.164 RESID 19 (A): C 180.791 180.791 179.492 1.299 RESID 19 (A): CA 56.169 56.169 55.144 1.025 RESID 19 (A): CB 18.220 18.220 18.355 -0.135 RESID 19 (A): H 7.974 7.974 8.120 -0.146 RESID 20 (K): N 119.157 119.157 118.693 0.464 RESID 20 (K): HA 4.199 4.199 4.430 -0.231 RESID 20 (K): C 179.882 179.882 179.070 0.812 RESID 20 (K): CA 59.545 59.545 58.893 0.652 RESID 20 (K): CB 32.808 32.808 32.225 0.583 RESID 20 (K): H 7.584 7.584 7.556 0.028 RESID 21 (V): N 122.484 122.484 119.965 2.519 RESID 21 (V): HA 3.800 3.800 3.652 0.148 RESID 21 (V): C 178.980 178.980 177.924 1.056 RESID 21 (V): CA 66.162 66.162 66.010 0.152 RESID 21 (V): CB 32.062 32.062 30.842 1.220 RESID 21 (V): H 8.472 8.472 7.870 0.602 RESID 22 (A): N 124.043 124.043 123.135 0.908 RESID 22 (A): HA 4.452 4.452 4.253 0.199 RESID 22 (A): C 178.351 178.351 179.774 -1.423 RESID 22 (A): CA 54.379 54.379 55.114 -0.735 RESID 22 (A): CB 19.355 19.355 18.638 0.717 RESID 22 (A): H 8.750 8.750 8.615 0.135 RESID 23 (Q): N 117.277 117.277 118.849 -1.572 RESID 23 (Q): HA 4.036 4.036 4.039 -0.003 RESID 23 (Q): C 178.377 178.377 178.195 0.182 RESID 23 (Q): CA 59.385 59.385 58.539 0.846 RESID 23 (Q): CB 28.577 28.577 28.434 0.143 RESID 23 (Q): H 7.950 7.950 8.313 -0.363 RESID 24 (A): N 119.981 119.981 122.758 -2.777 RESID 24 (A): HA 4.163 4.163 4.031 0.132 RESID 24 (A): C 180.653 180.653 179.680 0.973 RESID 24 (A): CA 55.228 55.228 54.778 0.450 RESID 24 (A): CB 18.011 18.011 17.975 0.036 RESID 24 (A): H 7.833 7.833 8.411 -0.578 RESID 25 (A): N 122.799 122.799 121.549 1.250 RESID 25 (A): HA 4.227 4.227 4.081 0.146 RESID 25 (A): C 180.617 180.617 179.250 1.367 RESID 25 (A): CA 55.126 55.126 55.222 -0.096 RESID 25 (A): CB 18.105 18.105 18.177 -0.072 RESID 25 (A): H 8.459 8.459 8.337 0.122 RESID 26 (C): N 118.932 118.932 118.725 0.207 RESID 26 (C): HA 4.713 4.713 4.213 0.500 RESID 26 (C): C 175.945 175.945 177.561 -1.616 RESID 26 (C): CA 55.572 55.572 61.863 -6.291 RESID 26 (C): CB 36.331 36.331 25.829 10.502 RESID 26 (C): H 8.691 8.691 8.122 0.569 RESID 27 (I): N 120.719 120.719 121.806 -1.087 RESID 27 (I): HA 3.333 3.333 3.615 -0.282 RESID 27 (I): C 178.580 178.580 177.971 0.609 RESID 27 (I): CA 67.141 67.141 65.975 1.166 RESID 27 (I): CB 37.993 37.993 37.539 0.454 RESID 27 (I): H 8.617 8.617 8.744 -0.127 RESID 28 (S): N 113.943 113.943 115.838 -1.895 RESID 28 (S): HA 4.024 4.024 4.077 -0.053 RESID 28 (S): C 176.950 176.950 177.215 -0.265 RESID 28 (S): CA 62.789 62.789 62.233 0.556 RESID 28 (S): CB 62.250 62.250 62.911 -0.661 RESID 28 (S): H 7.979 7.979 8.477 -0.498 RESID 29 (S): N 117.700 117.700 118.471 -0.771 RESID 29 (S): HA 4.368 4.368 4.470 -0.102 RESID 29 (S): C 178.416 178.416 176.931 1.485 RESID 29 (S): CA 61.091 61.091 61.152 -0.061 RESID 29 (S): CB 63.329 63.329 62.418 0.911 RESID 29 (S): H 8.398 8.398 8.068 0.330 RESID 30 (C): N 120.023 120.023 122.592 -2.569 RESID 30 (C): HA 4.446 4.446 4.262 0.184 RESID 30 (C): C 177.681 177.681 177.555 0.126 RESID 30 (C): CA 58.035 58.035 62.223 -4.188 RESID 30 (C): CB 36.392 36.392 26.031 10.361 RESID 30 (C): H 8.847 8.847 8.089 0.758 RESID 31 (K): N 124.288 124.288 120.927 3.361 RESID 31 (K): HA 4.538 4.538 4.182 0.356 RESID 31 (K): C 181.518 181.518 179.607 1.911 RESID 31 (K): CA 59.789 59.789 59.269 0.520 RESID 31 (K): CB 31.860 31.860 32.018 -0.158 RESID 31 (K): H 8.640 8.640 8.066 0.574 RESID 32 (F): N 121.183 121.183 118.577 2.606 RESID 32 (F): HA 4.513 4.513 4.284 0.229 RESID 32 (F): C 176.834 176.834 176.928 -0.094 RESID 32 (F): CA 60.721 60.721 61.138 -0.417 RESID 32 (F): CB 38.682 38.682 38.940 -0.258 RESID 32 (F): H 8.033 8.033 8.100 -0.067 RESID 33 (Q): N 116.602 116.602 116.196 0.406 RESID 33 (Q): HA 4.450 4.450 4.398 0.052 RESID 33 (Q): C 174.236 174.236 175.831 -1.595 RESID 33 (Q): CA 55.176 55.176 54.716 0.460 RESID 33 (Q): CB 29.401 29.401 28.769 0.632 RESID 33 (Q): H 7.482 7.482 7.577 -0.095 RESID 34 (N): N 113.176 113.176 116.794 -3.618 RESID 34 (N): HA 4.441 4.441 4.335 0.106 RESID 34 (N): C 174.477 174.477 173.171 1.306 RESID 34 (N): CA 54.625 54.625 53.727 0.898 RESID 34 (N): CB 36.774 36.774 37.004 -0.230 RESID 34 (N): H 8.053 8.053 7.852 0.201 RESID 35 (C): N 115.883 115.883 116.216 -0.333 RESID 35 (C): HA 5.286 5.286 4.990 0.296 RESID 35 (C): C 174.469 174.469 176.279 -1.810 RESID 35 (C): CA 55.882 55.882 57.956 -2.074 RESID 35 (C): CB 46.807 46.807 29.982 16.825 RESID 35 (C): H 8.207 8.207 8.070 0.137 RESID 36 (G): N 109.186 109.186 112.461 -3.275 RESID 36 (G): C 173.089 173.089 174.419 -1.330 RESID 36 (G): CA 46.750 46.750 47.256 -0.506 RESID 36 (G): H 8.323 8.323 9.215 -0.892 RESID 37 (T): N 111.632 111.632 112.645 -1.013 RESID 37 (T): HA 4.488 4.488 4.499 -0.011 RESID 37 (T): C 171.669 171.669 172.618 -0.949 RESID 37 (T): CA 60.637 60.637 61.177 -0.540 RESID 37 (T): CB 68.679 68.679 69.966 -1.287 RESID 37 (T): H 7.840 7.840 8.054 -0.214 RESID 38 (G): N 107.766 107.766 108.085 -0.319 RESID 38 (G): C 171.421 171.421 172.422 -1.001 RESID 38 (G): CA 46.735 46.735 45.311 1.424 RESID 38 (G): H 7.900 7.900 8.269 -0.369 RESID 39 (H): N 114.736 114.736 119.085 -4.349 RESID 39 (H): HA 4.984 4.984 4.957 0.027 RESID 39 (H): C 172.300 172.300 173.219 -0.919 RESID 39 (H): CA 55.280 55.280 54.122 1.158 RESID 39 (H): CB 32.062 32.062 32.415 -0.353 RESID 39 (H): H 8.556 8.556 8.915 -0.359 RESID 40 (C): N 120.829 120.829 122.127 -1.298 RESID 40 (C): HA 5.548 5.548 5.056 0.492 RESID 40 (C): C 175.262 175.262 174.680 0.582 RESID 40 (C): CA 53.750 53.750 59.074 -5.324 RESID 40 (C): CB 40.792 40.792 25.971 14.821 RESID 40 (C): H 9.171 9.171 8.957 0.214 RESID 41 (E): N 121.498 121.498 125.315 -3.817 RESID 41 (E): HA 4.736 4.736 4.717 0.019 RESID 41 (E): C 174.513 174.513 175.188 -0.675 RESID 41 (E): CA 55.025 55.025 54.845 0.180 RESID 41 (E): CB 34.294 34.294 33.983 0.311 RESID 41 (E): H 9.526 9.526 9.283 0.243 RESID 42 (R): N 123.685 123.685 125.974 -2.289 RESID 42 (R): HA 4.695 4.695 4.903 -0.208 RESID 42 (R): C 175.923 175.923 175.922 0.001 RESID 42 (R): CA 56.011 56.011 56.123 -0.112 RESID 42 (R): CB 30.394 30.394 31.166 -0.772 RESID 42 (R): H 9.092 9.092 8.748 0.344 RESID 43 (R): N 124.944 124.944 124.890 0.054 RESID 43 (R): HA 4.756 4.756 4.536 0.220 RESID 43 (R): C 177.302 177.302 176.433 0.869 RESID 43 (R): CA 55.066 55.066 55.348 -0.282 RESID 43 (R): CB 31.982 31.982 31.977 0.005 RESID 43 (R): H 8.327 8.327 9.033 -0.706 RESID 44 (G): N 118.484 118.484 115.078 3.406 RESID 44 (G): C 175.739 175.739 175.240 0.499 RESID 44 (G): CA 47.205 47.205 45.197 2.009 RESID 44 (G): H 9.479 9.479 9.154 0.325 RESID 45 (G): N 104.870 104.870 104.618 0.252 RESID 45 (G): C 173.882 173.882 174.980 -1.098 RESID 45 (G): CA 44.950 44.950 45.577 -0.627 RESID 45 (G): H 8.602 8.602 8.646 -0.044 RESID 46 (R): N 120.611 120.611 121.312 -0.701 RESID 46 (R): HA 4.951 4.951 4.816 0.135 RESID 46 (R): CA 53.238 53.238 52.246 0.992 RESID 46 (R): CB 31.845 31.845 30.188 1.657 RESID 46 (R): H 7.794 7.794 7.734 0.060 RESID 47 (P): HA 4.485 4.485 4.482 0.003 RESID 47 (P): C 176.600 176.600 175.793 0.807 RESID 47 (P): CA 63.355 63.355 62.806 0.549 RESID 47 (P): CB 32.165 32.165 30.752 1.413 RESID 48 (T): N 125.296 125.296 120.264 5.032 RESID 48 (T): HA 4.546 4.546 4.519 0.027 RESID 48 (T): C 171.198 171.198 173.352 -2.154 RESID 48 (T): CA 63.415 63.415 61.092 2.323 RESID 48 (T): CB 71.932 71.932 72.011 -0.079 RESID 48 (T): H 9.526 9.526 8.481 1.045 RESID 49 (C): N 126.782 126.782 125.517 1.265 RESID 49 (C): HA 4.969 4.969 4.601 0.368 RESID 49 (C): C 172.343 172.343 174.344 -2.001 RESID 49 (C): CA 54.970 54.970 57.645 -2.675 RESID 49 (C): CB 36.652 36.652 26.256 10.396 RESID 49 (C): H 8.551 8.551 8.388 0.163 RESID 50 (V): N 131.341 131.341 126.102 5.239 RESID 50 (V): HA 4.204 4.204 4.533 -0.329 RESID 50 (V): C 175.783 175.783 174.144 1.639 RESID 50 (V): CA 61.364 61.364 60.234 1.130 RESID 50 (V): CB 32.850 32.850 34.330 -1.480 RESID 50 (V): H 8.834 8.834 8.735 0.099 RESID 51 (C): N 124.963 124.963 126.749 -1.786 RESID 51 (C): HA 5.551 5.551 4.812 0.739 RESID 51 (C): C 175.266 175.266 174.857 0.409 RESID 51 (C): CA 53.045 53.045 58.708 -5.663 RESID 51 (C): CB 37.991 37.991 27.370 10.621 RESID 51 (C): H 8.707 8.707 8.988 -0.281 RESID 52 (S): N 115.877 115.877 118.667 -2.790 RESID 52 (S): HA 4.754 4.754 4.692 0.062 RESID 52 (S): C 172.533 172.533 173.606 -1.073 RESID 52 (S): CA 57.703 57.703 57.261 0.442 RESID 52 (S): CB 64.838 64.838 65.310 -0.472 RESID 52 (S): H 8.616 8.616 8.799 -0.183 RESID 53 (R): N 116.612 116.612 118.538 -1.926 RESID 53 (R): HA 4.016 4.016 3.976 0.040 RESID 53 (R): C 177.808 177.808 175.426 2.382 RESID 53 (R): CA 57.008 57.008 56.288 0.720 RESID 53 (R): CB 27.539 27.539 26.887 0.652 RESID 53 (R): H 8.847 8.847 8.948 -0.101 RESID 54 (C): N 119.474 119.474 117.693 1.781 RESID 54 (C): HA 4.999 4.999 5.024 -0.025 RESID 54 (C): C 175.666 175.666 177.043 -1.377 RESID 54 (C): CA 56.833 56.833 58.983 -2.150 RESID 54 (C): CB 43.446 43.446 29.655 13.791 RESID 54 (C): H 8.785 8.785 8.843 -0.058 RESID 55 (G): N 110.933 110.933 111.075 -0.142 RESID 55 (G): C 174.020 174.020 174.370 -0.350 RESID 55 (G): CA 45.636 45.636 46.952 -1.316 RESID 55 (G): H 8.615 8.615 8.586 0.029 RESID 56 (N): N 118.995 118.995 118.973 0.022 RESID 56 (N): HA 4.803 4.803 4.804 -0.001 RESID 56 (N): C 176.160 176.160 175.324 0.836 RESID 56 (N): CA 53.236 53.236 52.583 0.653 RESID 56 (N): CB 38.960 38.960 37.677 1.283 RESID 56 (N): H 8.587 8.587 7.978 0.609 RESID 57 (G): N 109.741 109.741 112.221 -2.480 RESID 57 (G): C 174.914 174.914 174.506 0.408 RESID 57 (G): CA 45.570 45.570 44.984 0.586 RESID 57 (G): H 8.584 8.584 8.638 -0.054 RESID 58 (G): N 108.896 108.896 110.465 -1.569 RESID 58 (G): C 174.748 174.748 173.510 1.238 RESID 58 (G): CA 45.510 45.510 45.662 -0.152 RESID 58 (G): H 8.370 8.370 7.786 0.584 RESID 59 (G): N 108.706 108.706 108.371 0.335 RESID 59 (G): C 173.892 173.892 171.583 2.309 RESID 59 (G): CA 45.175 45.175 45.578 -0.403 RESID 59 (G): H 8.250 8.250 7.730 0.520 RESID 60 (E): N 120.238 120.238 118.044 2.194 RESID 60 (E): HA 4.272 4.272 4.090 0.182 RESID 60 (E): C 175.992 175.992 173.441 2.551 RESID 60 (E): CA 56.363 56.363 55.310 1.053 RESID 60 (E): CB 30.385 30.385 31.577 -1.192 RESID 60 (E): H 8.246 8.246 7.337 0.909 RESID 61 (W): N 123.067 123.067 121.553 1.514 RESID 61 (W): HA 5.005 5.005 5.185 -0.180 RESID 61 (W): CA 54.905 54.905 55.139 -0.234 RESID 61 (W): CB 29.281 29.281 29.735 -0.454 RESID 61 (W): H 8.330 8.330 8.485 -0.155 RESID 62 (P): HA 4.534 4.534 4.375 0.159 RESID 62 (P): C 176.634 176.634 177.516 -0.882 RESID 62 (P): CA 63.352 63.352 64.660 -1.308 RESID 62 (P): CB 32.170 32.170 31.986 0.183 RESID 63 (N): N 118.290 118.290 115.886 2.404 RESID 63 (N): HA 4.732 4.732 4.647 0.085 RESID 63 (N): C 174.777 174.777 174.641 0.136 RESID 63 (N): CA 53.081 53.081 53.546 -0.465 RESID 63 (N): CB 38.965 38.965 39.135 -0.170 RESID 63 (N): H 8.446 8.446 8.174 0.272 RESID 64 (L): N 123.853 123.853 120.583 3.270 RESID 64 (L): HA 4.695 4.695 4.206 0.489 RESID 64 (L): CA 53.262 53.262 54.721 -1.459 RESID 64 (L): CB 42.119 42.119 40.767 1.352 RESID 64 (L): H 8.197 8.197 7.930 0.267 RESID 65 (P): HA 4.495 4.495 4.697 -0.202 RESID 65 (P): C 177.023 177.023 176.311 0.712 RESID 65 (P): CA 63.232 63.232 62.276 0.956 RESID 65 (P): CB 31.994 31.994 32.645 -0.651 RESID 66 (S): N 116.096 116.096 113.798 2.298 RESID 66 (S): HA 4.471 4.471 4.547 -0.076 RESID 66 (S): C 174.769 174.769 175.191 -0.422 RESID 66 (S): CA 58.393 58.393 57.738 0.655 RESID 66 (S): CB 63.882 63.882 64.014 -0.132 RESID 66 (S): H 8.434 8.434 8.056 0.378 RESID 67 (R): N 123.537 123.537 120.650 2.887 RESID 67 (R): HA 4.457 4.457 4.500 -0.043 RESID 67 (R): C 175.819 175.819 176.245 -0.426 RESID 67 (R): CA 56.099 56.099 57.397 -1.298 RESID 67 (R): CB 30.879 30.879 30.193 0.686 RESID 67 (R): H 8.476 8.476 9.002 -0.526 N HA C CA CB H RESID 3 (A): -0.607 -0.288 -0.883 0.802 -1.077 0.186 RESID 4 (L): 1.765 0.078 -0.260 -1.008 1.489 -0.386 RESID 5 (D): 0.625 -0.121 0.999 -0.233 -0.372 0.016 RESID 6 (F): 5.450 0.422 1.494 0.302 -0.372 0.622 RESID 7 (T): 0.455 0.187 1.679 3.937 0.173 1.894 RESID 8 (S): 1.399 -0.115 0.482 2.407 -0.549 0.855 RESID 9 (C): -4.675 0.066 -1.629 -0.422 16.677 1.182 RESID 10 (A): -1.526 -0.029 0.816 1.119 0.790 -0.104 RESID 11 (R): -2.282 0.315 -0.179 -0.996 0.883 0.746 RESID 12 (M): -1.786 -0.415 -1.023 1.541 -0.291 0.205 RESID 13 (N): 2.723 0.254 0.186 0.554 0.800 0.972 RESID 14 (D): 2.972 0.139 0.898 0.668 -1.599 0.079 RESID 15 (G): 0.616 ----- -0.803 0.095 ----- 0.539 RESID 16 (A): 1.116 0.169 2.113 0.457 -0.463 0.411 RESID 17 (L): 0.111 0.142 0.210 0.329 0.389 0.460 RESID 18 (G): 1.188 ----- -0.077 0.715 ----- -0.176 RESID 19 (A): -3.610 0.164 1.299 1.025 -0.135 -0.146 RESID 20 (K): 0.464 -0.231 0.812 0.652 0.583 0.028 RESID 21 (V): 2.519 0.148 1.056 0.152 1.220 0.602 RESID 22 (A): 0.908 0.199 -1.423 -0.735 0.717 0.135 RESID 23 (Q): -1.572 -0.003 0.182 0.846 0.143 -0.363 RESID 24 (A): -2.777 0.132 0.973 0.450 0.036 -0.578 RESID 25 (A): 1.250 0.146 1.367 -0.096 -0.072 0.122 RESID 26 (C): 0.207 0.500 -1.616 -6.291 10.502 0.569 RESID 27 (I): -1.087 -0.282 0.609 1.166 0.454 -0.127 RESID 28 (S): -1.895 -0.053 -0.265 0.556 -0.661 -0.498 RESID 29 (S): -0.771 -0.102 1.485 -0.061 0.911 0.330 RESID 30 (C): -2.569 0.184 0.126 -4.188 10.361 0.758 RESID 31 (K): 3.361 0.356 1.911 0.520 -0.158 0.574 RESID 32 (F): 2.606 0.229 -0.094 -0.417 -0.258 -0.067 RESID 33 (Q): 0.406 0.052 -1.595 0.460 0.632 -0.095 RESID 34 (N): -3.618 0.106 1.306 0.898 -0.230 0.201 RESID 35 (C): -0.333 0.296 -1.810 -2.074 16.825 0.137 RESID 36 (G): -3.275 ----- -1.330 -0.506 ----- -0.892 RESID 37 (T): -1.013 -0.011 -0.949 -0.540 -1.287 -0.214 RESID 38 (G): -0.319 ----- -1.001 1.424 ----- -0.369 RESID 39 (H): -4.349 0.027 -0.919 1.158 -0.353 -0.359 RESID 40 (C): -1.298 0.492 0.582 -5.324 14.821 0.214 RESID 41 (E): -3.817 0.019 -0.675 0.180 0.311 0.243 RESID 42 (R): -2.289 -0.208 0.001 -0.112 -0.772 0.344 RESID 43 (R): 0.054 0.220 0.869 -0.282 0.005 -0.706 RESID 44 (G): 3.406 ----- 0.499 2.009 ----- 0.325 RESID 45 (G): 0.252 ----- -1.098 -0.627 ----- -0.044 RESID 46 (R): -0.701 0.135 ----- 0.992 1.657 0.060 RESID 47 (P): ----- 0.003 0.807 0.549 1.413 ----- RESID 48 (T): 5.032 0.027 -2.154 2.323 -0.079 1.045 RESID 49 (C): 1.265 0.368 -2.001 -2.675 10.396 0.163 RESID 50 (V): 5.239 -0.329 1.639 1.130 -1.480 0.099 RESID 51 (C): -1.786 0.739 0.409 -5.663 10.621 -0.281 RESID 52 (S): -2.790 0.062 -1.073 0.442 -0.472 -0.183 RESID 53 (R): -1.926 0.040 2.382 0.720 0.652 -0.101 RESID 54 (C): 1.781 -0.025 -1.377 -2.150 13.791 -0.058 RESID 55 (G): -0.142 ----- -0.350 -1.316 ----- 0.029 RESID 56 (N): 0.022 -0.001 0.836 0.653 1.283 0.609 RESID 57 (G): -2.480 ----- 0.408 0.586 ----- -0.054 RESID 58 (G): -1.569 ----- 1.238 -0.152 ----- 0.584 RESID 59 (G): 0.335 ----- 2.309 -0.403 ----- 0.520 RESID 60 (E): 2.194 0.182 2.551 1.053 -1.192 0.909 RESID 61 (W): 1.514 -0.180 ----- -0.234 -0.454 -0.155 RESID 62 (P): ----- 0.159 -0.882 -1.308 0.183 ----- RESID 63 (N): 2.404 0.085 0.136 -0.465 -0.170 0.272 RESID 64 (L): 3.270 0.489 ----- -1.459 1.352 0.267 RESID 65 (P): ----- -0.202 0.712 0.956 -0.651 ----- RESID 66 (S): 2.298 -0.076 -0.422 0.655 -0.132 0.378 RESID 67 (R): 2.887 -0.043 -0.426 -1.298 0.686 -0.526 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 63 Average Difference: -0.037 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 76 Average Difference: -0.127 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 63 Average Difference: -0.143 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 66 Average Difference: 0.103 +/- 1.739 ppm DATA CS_STAT_INFO CB RMS: 5.076 ppm Count: 56 Average Difference: -1.954 +/- 4.727 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 63 Average Difference: -0.182 +/- 0.487 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 118.185 -2.237 RESID 2 (S): HA 4.612 4.612 4.913 -0.301 RESID 2 (S): C 173.852 173.852 173.790 0.062 RESID 2 (S): CA 58.197 58.197 57.776 0.421 RESID 2 (S): CB 64.529 64.529 63.566 0.963 RESID 2 (S): H 8.666 8.666 8.348 0.318 RESID 3 (A): N 126.294 126.294 128.600 -2.306 RESID 3 (A): HA 4.442 4.442 4.599 -0.157 RESID 3 (A): C 176.714 176.714 177.035 -0.321 RESID 3 (A): CA 52.473 52.473 51.426 1.047 RESID 3 (A): CB 19.661 19.661 20.111 -0.450 RESID 3 (A): H 8.433 8.433 8.637 -0.204 RESID 4 (L): N 121.327 121.327 118.948 2.379 RESID 4 (L): HA 4.567 4.567 4.714 -0.147 RESID 4 (L): C 176.271 176.271 175.579 0.692 RESID 4 (L): CA 54.564 54.564 55.302 -0.738 RESID 4 (L): CB 43.766 43.766 41.880 1.886 RESID 4 (L): H 8.165 8.165 8.639 -0.474 RESID 5 (D): N 119.103 119.103 117.823 1.280 RESID 5 (D): HA 4.621 4.621 4.656 -0.035 RESID 5 (D): C 176.301 176.301 175.069 1.232 RESID 5 (D): CA 53.098 53.098 53.202 -0.104 RESID 5 (D): CB 42.169 42.169 42.001 0.168 RESID 5 (D): H 8.097 8.097 7.818 0.279 RESID 6 (F): N 123.716 123.716 114.694 9.022 RESID 6 (F): HA 5.139 5.139 4.618 0.521 RESID 6 (F): C 176.266 176.266 175.011 1.255 RESID 6 (F): CA 57.768 57.768 58.004 -0.236 RESID 6 (F): CB 39.425 39.425 39.594 -0.169 RESID 6 (F): H 8.841 8.841 7.987 0.854 RESID 7 (T): N 114.338 114.338 114.676 -0.338 RESID 7 (T): HA 4.590 4.590 4.403 0.187 RESID 7 (T): C 177.294 177.294 175.325 1.969 RESID 7 (T): CA 63.423 63.423 60.303 3.120 RESID 7 (T): CB 70.175 70.175 69.989 0.186 RESID 7 (T): H 8.809 8.809 7.011 1.798 RESID 8 (S): N 122.221 122.221 123.317 -1.096 RESID 8 (S): HA 4.158 4.158 4.197 -0.039 RESID 8 (S): C 175.146 175.146 174.884 0.262 RESID 8 (S): CA 62.906 62.906 61.135 1.771 RESID 8 (S): CB 62.807 62.807 63.102 -0.295 RESID 8 (S): H 9.657 9.657 8.883 0.774 RESID 9 (C): N 113.381 113.381 118.141 -4.760 RESID 9 (C): HA 4.748 4.748 4.628 0.120 RESID 9 (C): C 174.389 174.389 176.157 -1.768 RESID 9 (C): CA 57.155 57.155 58.162 -1.007 RESID 9 (C): CB 41.841 41.841 25.128 16.713 RESID 9 (C): H 8.694 8.694 7.473 1.221 RESID 10 (A): N 123.467 123.467 124.750 -1.283 RESID 10 (A): HA 3.934 3.934 3.956 -0.022 RESID 10 (A): C 179.432 179.432 178.667 0.765 RESID 10 (A): CA 56.491 56.491 55.306 1.185 RESID 10 (A): CB 19.361 19.361 18.470 0.891 RESID 10 (A): H 7.344 7.344 7.874 -0.530 RESID 11 (R): N 114.563 114.563 117.477 -2.914 RESID 11 (R): HA 4.425 4.425 4.070 0.355 RESID 11 (R): C 177.471 177.471 178.165 -0.694 RESID 11 (R): CA 56.619 56.619 57.634 -1.015 RESID 11 (R): CB 29.728 29.728 28.994 0.734 RESID 11 (R): H 9.161 9.161 8.303 0.858 RESID 12 (M): N 115.606 115.606 116.035 -0.429 RESID 12 (M): HA 3.819 3.819 4.269 -0.450 RESID 12 (M): C 175.125 175.125 176.188 -1.063 RESID 12 (M): CA 59.617 59.617 57.875 1.742 RESID 12 (M): CB 32.017 32.017 32.255 -0.238 RESID 12 (M): H 7.976 7.976 7.654 0.322 RESID 13 (N): N 117.664 117.664 116.794 0.870 RESID 13 (N): HA 5.102 5.102 4.891 0.211 RESID 13 (N): C 175.540 175.540 174.976 0.564 RESID 13 (N): CA 53.516 53.516 53.730 -0.214 RESID 13 (N): CB 39.326 39.326 39.161 0.165 RESID 13 (N): H 8.714 8.714 7.732 0.982 RESID 14 (D): N 123.427 123.427 120.452 2.975 RESID 14 (D): HA 4.894 4.894 4.746 0.148 RESID 14 (D): C 176.553 176.553 175.524 1.029 RESID 14 (D): CA 53.211 53.211 52.995 0.216 RESID 14 (D): CB 39.655 39.655 41.469 -1.814 RESID 14 (D): H 8.057 8.057 7.864 0.193 RESID 15 (G): N 108.142 108.142 107.542 0.600 RESID 15 (G): C 173.718 173.718 174.406 -0.688 RESID 15 (G): CA 44.536 44.536 44.319 0.216 RESID 15 (G): H 7.833 7.833 7.287 0.546 RESID 16 (A): N 124.207 124.207 123.045 1.162 RESID 16 (A): HA 4.201 4.201 4.039 0.162 RESID 16 (A): C 181.227 181.227 179.102 2.125 RESID 16 (A): CA 55.357 55.357 54.974 0.383 RESID 16 (A): CB 18.438 18.438 18.926 -0.488 RESID 16 (A): H 8.706 8.706 8.308 0.398 RESID 17 (L): N 118.708 118.708 118.374 0.334 RESID 17 (L): HA 4.273 4.273 4.169 0.104 RESID 17 (L): C 179.193 179.193 178.927 0.266 RESID 17 (L): CA 57.614 57.614 57.170 0.444 RESID 17 (L): CB 41.410 41.410 40.967 0.443 RESID 17 (L): H 8.696 8.696 8.249 0.447 RESID 18 (G): N 107.929 107.929 107.132 0.797 RESID 18 (G): C 175.408 175.408 175.498 -0.090 RESID 18 (G): CA 47.877 47.877 47.198 0.679 RESID 18 (G): H 7.612 7.612 8.066 -0.454 RESID 19 (A): N 121.305 121.305 123.661 -2.356 RESID 19 (A): HA 4.026 4.026 3.918 0.108 RESID 19 (A): C 180.791 180.791 179.464 1.327 RESID 19 (A): CA 56.169 56.169 55.445 0.724 RESID 19 (A): CB 18.220 18.220 18.404 -0.184 RESID 19 (A): H 7.974 7.974 8.230 -0.256 RESID 20 (K): N 119.157 119.157 118.575 0.582 RESID 20 (K): HA 4.199 4.199 4.365 -0.166 RESID 20 (K): C 179.882 179.882 179.069 0.813 RESID 20 (K): CA 59.545 59.545 58.724 0.821 RESID 20 (K): CB 32.808 32.808 32.028 0.780 RESID 20 (K): H 7.584 7.584 7.523 0.061 RESID 21 (V): N 122.484 122.484 120.258 2.226 RESID 21 (V): HA 3.800 3.800 3.578 0.222 RESID 21 (V): C 178.980 178.980 177.688 1.292 RESID 21 (V): CA 66.162 66.162 66.743 -0.580 RESID 21 (V): CB 32.062 32.062 31.351 0.712 RESID 21 (V): H 8.472 8.472 8.091 0.381 RESID 22 (A): N 124.043 124.043 122.472 1.571 RESID 22 (A): HA 4.452 4.452 4.300 0.152 RESID 22 (A): C 178.351 178.351 179.732 -1.381 RESID 22 (A): CA 54.379 54.379 55.048 -0.669 RESID 22 (A): CB 19.355 19.355 18.602 0.753 RESID 22 (A): H 8.750 8.750 8.472 0.278 RESID 23 (Q): N 117.277 117.277 118.886 -1.609 RESID 23 (Q): HA 4.036 4.036 4.054 -0.018 RESID 23 (Q): C 178.377 178.377 178.152 0.225 RESID 23 (Q): CA 59.385 59.385 58.508 0.877 RESID 23 (Q): CB 28.577 28.577 28.473 0.104 RESID 23 (Q): H 7.950 7.950 8.224 -0.274 RESID 24 (A): N 119.981 119.981 122.803 -2.822 RESID 24 (A): HA 4.163 4.163 4.031 0.132 RESID 24 (A): C 180.653 180.653 179.680 0.973 RESID 24 (A): CA 55.228 55.228 54.797 0.430 RESID 24 (A): CB 18.011 18.011 17.967 0.044 RESID 24 (A): H 7.833 7.833 8.359 -0.526 RESID 25 (A): N 122.799 122.799 121.318 1.481 RESID 25 (A): HA 4.227 4.227 4.090 0.137 RESID 25 (A): C 180.617 180.617 179.363 1.254 RESID 25 (A): CA 55.126 55.126 55.209 -0.083 RESID 25 (A): CB 18.105 18.105 18.170 -0.065 RESID 25 (A): H 8.459 8.459 8.313 0.146 RESID 26 (C): N 118.932 118.932 118.966 -0.034 RESID 26 (C): HA 4.713 4.713 4.259 0.454 RESID 26 (C): C 175.945 175.945 177.106 -1.161 RESID 26 (C): CA 55.572 55.572 62.039 -6.467 RESID 26 (C): CB 36.331 36.331 25.923 10.408 RESID 26 (C): H 8.691 8.691 7.966 0.725 RESID 27 (I): N 120.719 120.719 120.747 -0.028 RESID 27 (I): HA 3.333 3.333 3.531 -0.198 RESID 27 (I): C 178.580 178.580 177.940 0.640 RESID 27 (I): CA 67.141 67.141 66.071 1.070 RESID 27 (I): CB 37.993 37.993 37.721 0.272 RESID 27 (I): H 8.617 8.617 8.733 -0.116 RESID 28 (S): N 113.943 113.943 115.678 -1.735 RESID 28 (S): HA 4.024 4.024 4.049 -0.025 RESID 28 (S): C 176.950 176.950 177.230 -0.280 RESID 28 (S): CA 62.789 62.789 62.272 0.517 RESID 28 (S): CB 62.250 62.250 62.928 -0.678 RESID 28 (S): H 7.979 7.979 8.406 -0.427 RESID 29 (S): N 117.700 117.700 118.430 -0.730 RESID 29 (S): HA 4.368 4.368 4.480 -0.112 RESID 29 (S): C 178.416 178.416 176.978 1.438 RESID 29 (S): CA 61.091 61.091 61.577 -0.486 RESID 29 (S): CB 63.329 63.329 62.805 0.524 RESID 29 (S): H 8.398 8.398 8.045 0.353 RESID 30 (C): N 120.023 120.023 122.456 -2.433 RESID 30 (C): HA 4.446 4.446 4.279 0.167 RESID 30 (C): C 177.681 177.681 177.661 0.020 RESID 30 (C): CA 58.035 58.035 62.281 -4.246 RESID 30 (C): CB 36.392 36.392 25.997 10.395 RESID 30 (C): H 8.847 8.847 8.250 0.597 RESID 31 (K): N 124.288 124.288 121.210 3.078 RESID 31 (K): HA 4.538 4.538 4.150 0.388 RESID 31 (K): C 181.518 181.518 179.539 1.979 RESID 31 (K): CA 59.789 59.789 59.436 0.353 RESID 31 (K): CB 31.860 31.860 32.078 -0.218 RESID 31 (K): H 8.640 8.640 8.175 0.465 RESID 32 (F): N 121.183 121.183 118.457 2.726 RESID 32 (F): HA 4.513 4.513 4.271 0.242 RESID 32 (F): C 176.834 176.834 176.966 -0.132 RESID 32 (F): CA 60.721 60.721 61.205 -0.484 RESID 32 (F): CB 38.682 38.682 38.916 -0.234 RESID 32 (F): H 8.033 8.033 8.210 -0.177 RESID 33 (Q): N 116.602 116.602 116.031 0.571 RESID 33 (Q): HA 4.450 4.450 4.399 0.051 RESID 33 (Q): C 174.236 174.236 175.972 -1.736 RESID 33 (Q): CA 55.176 55.176 54.805 0.371 RESID 33 (Q): CB 29.401 29.401 28.886 0.515 RESID 33 (Q): H 7.482 7.482 7.609 -0.127 RESID 34 (N): N 113.176 113.176 116.653 -3.477 RESID 34 (N): HA 4.441 4.441 4.395 0.046 RESID 34 (N): C 174.477 174.477 173.301 1.176 RESID 34 (N): CA 54.625 54.625 53.828 0.797 RESID 34 (N): CB 36.774 36.774 36.919 -0.145 RESID 34 (N): H 8.053 8.053 8.035 0.018 RESID 35 (C): N 115.883 115.883 116.011 -0.128 RESID 35 (C): HA 5.286 5.286 4.779 0.507 RESID 35 (C): C 174.469 174.469 176.343 -1.874 RESID 35 (C): CA 55.882 55.882 58.387 -2.505 RESID 35 (C): CB 46.807 46.807 29.508 17.299 RESID 35 (C): H 8.207 8.207 8.093 0.114 RESID 36 (G): N 109.186 109.186 111.807 -2.621 RESID 36 (G): C 173.089 173.089 174.431 -1.342 RESID 36 (G): CA 46.750 46.750 46.543 0.207 RESID 36 (G): H 8.323 8.323 8.922 -0.599 RESID 37 (T): N 111.632 111.632 114.407 -2.775 RESID 37 (T): HA 4.488 4.488 4.517 -0.029 RESID 37 (T): C 171.669 171.669 172.740 -1.071 RESID 37 (T): CA 60.637 60.637 61.203 -0.566 RESID 37 (T): CB 68.679 68.679 70.369 -1.690 RESID 37 (T): H 7.840 7.840 7.962 -0.122 RESID 38 (G): N 107.766 107.766 111.799 -4.033 RESID 38 (G): C 171.421 171.421 173.096 -1.675 RESID 38 (G): CA 46.735 46.735 43.836 2.899 RESID 38 (G): H 7.900 7.900 8.454 -0.554 RESID 39 (H): N 114.736 114.736 119.380 -4.644 RESID 39 (H): HA 4.984 4.984 4.891 0.093 RESID 39 (H): C 172.300 172.300 173.790 -1.490 RESID 39 (H): CA 55.280 55.280 54.480 0.800 RESID 39 (H): CB 32.062 32.062 32.424 -0.362 RESID 39 (H): H 8.556 8.556 8.778 -0.222 RESID 40 (C): N 120.829 120.829 122.181 -1.352 RESID 40 (C): HA 5.548 5.548 5.100 0.448 RESID 40 (C): C 175.262 175.262 174.629 0.633 RESID 40 (C): CA 53.750 53.750 59.025 -5.275 RESID 40 (C): CB 40.792 40.792 26.170 14.622 RESID 40 (C): H 9.171 9.171 8.951 0.220 RESID 41 (E): N 121.498 121.498 125.034 -3.536 RESID 41 (E): HA 4.736 4.736 4.747 -0.011 RESID 41 (E): C 174.513 174.513 175.169 -0.656 RESID 41 (E): CA 55.025 55.025 54.824 0.201 RESID 41 (E): CB 34.294 34.294 34.150 0.144 RESID 41 (E): H 9.526 9.526 9.330 0.196 RESID 42 (R): N 123.685 123.685 125.499 -1.814 RESID 42 (R): HA 4.695 4.695 4.867 -0.172 RESID 42 (R): C 175.923 175.923 175.913 0.010 RESID 42 (R): CA 56.011 56.011 56.163 -0.151 RESID 42 (R): CB 30.394 30.394 31.082 -0.688 RESID 42 (R): H 9.092 9.092 8.741 0.351 RESID 43 (R): N 124.944 124.944 124.498 0.446 RESID 43 (R): HA 4.756 4.756 4.537 0.219 RESID 43 (R): C 177.302 177.302 176.499 0.803 RESID 43 (R): CA 55.066 55.066 55.376 -0.310 RESID 43 (R): CB 31.982 31.982 32.082 -0.100 RESID 43 (R): H 8.327 8.327 9.008 -0.681 RESID 44 (G): N 118.484 118.484 114.640 3.844 RESID 44 (G): C 175.739 175.739 174.939 0.800 RESID 44 (G): CA 47.205 47.205 45.216 1.989 RESID 44 (G): H 9.479 9.479 9.096 0.383 RESID 45 (G): N 104.870 104.870 105.070 -0.200 RESID 45 (G): C 173.882 173.882 174.961 -1.079 RESID 45 (G): CA 44.950 44.950 45.278 -0.328 RESID 45 (G): H 8.602 8.602 8.687 -0.085 RESID 46 (R): N 120.611 120.611 121.697 -1.086 RESID 46 (R): HA 4.951 4.951 4.756 0.195 RESID 46 (R): CA 53.238 53.238 52.879 0.359 RESID 46 (R): CB 31.845 31.845 30.805 1.040 RESID 46 (R): H 7.794 7.794 7.652 0.142 RESID 47 (P): HA 4.485 4.485 4.390 0.095 RESID 47 (P): C 176.600 176.600 175.964 0.636 RESID 47 (P): CA 63.355 63.355 62.782 0.573 RESID 47 (P): CB 32.165 32.165 30.860 1.305 RESID 48 (T): N 125.296 125.296 119.660 5.636 RESID 48 (T): HA 4.546 4.546 4.555 -0.009 RESID 48 (T): C 171.198 171.198 173.358 -2.160 RESID 48 (T): CA 63.415 63.415 60.848 2.567 RESID 48 (T): CB 71.932 71.932 72.003 -0.071 RESID 48 (T): H 9.526 9.526 8.652 0.874 RESID 49 (C): N 126.782 126.782 125.788 0.994 RESID 49 (C): HA 4.969 4.969 4.615 0.354 RESID 49 (C): C 172.343 172.343 174.328 -1.985 RESID 49 (C): CA 54.970 54.970 57.998 -3.028 RESID 49 (C): CB 36.652 36.652 25.933 10.719 RESID 49 (C): H 8.551 8.551 8.587 -0.036 RESID 50 (V): N 131.341 131.341 126.732 4.609 RESID 50 (V): HA 4.204 4.204 4.633 -0.429 RESID 50 (V): C 175.783 175.783 174.115 1.668 RESID 50 (V): CA 61.364 61.364 60.028 1.336 RESID 50 (V): CB 32.850 32.850 34.211 -1.361 RESID 50 (V): H 8.834 8.834 8.531 0.303 RESID 51 (C): N 124.963 124.963 126.429 -1.466 RESID 51 (C): HA 5.551 5.551 5.170 0.381 RESID 51 (C): C 175.266 175.266 174.853 0.413 RESID 51 (C): CA 53.045 53.045 58.267 -5.222 RESID 51 (C): CB 37.991 37.991 28.887 9.104 RESID 51 (C): H 8.707 8.707 8.743 -0.036 RESID 52 (S): N 115.877 115.877 117.269 -1.392 RESID 52 (S): HA 4.754 4.754 4.750 0.004 RESID 52 (S): C 172.533 172.533 173.323 -0.790 RESID 52 (S): CA 57.703 57.703 57.248 0.455 RESID 52 (S): CB 64.838 64.838 66.268 -1.430 RESID 52 (S): H 8.616 8.616 9.158 -0.542 RESID 53 (R): N 116.612 116.612 117.944 -1.332 RESID 53 (R): HA 4.016 4.016 3.982 0.034 RESID 53 (R): C 177.808 177.808 175.073 2.735 RESID 53 (R): CA 57.008 57.008 56.355 0.653 RESID 53 (R): CB 27.539 27.539 27.359 0.180 RESID 53 (R): H 8.847 8.847 8.889 -0.042 RESID 54 (C): N 119.474 119.474 116.542 2.932 RESID 54 (C): HA 4.999 4.999 4.811 0.188 RESID 54 (C): C 175.666 175.666 176.410 -0.744 RESID 54 (C): CA 56.833 56.833 59.175 -2.342 RESID 54 (C): CB 43.446 43.446 29.413 14.033 RESID 54 (C): H 8.785 8.785 8.223 0.562 RESID 55 (G): N 110.933 110.933 111.668 -0.735 RESID 55 (G): C 174.020 174.020 174.179 -0.159 RESID 55 (G): CA 45.636 45.636 45.543 0.093 RESID 55 (G): H 8.615 8.615 8.735 -0.120 RESID 56 (N): N 118.995 118.995 120.040 -1.045 RESID 56 (N): HA 4.803 4.803 4.767 0.036 RESID 56 (N): C 176.160 176.160 173.900 2.260 RESID 56 (N): CA 53.236 53.236 52.722 0.514 RESID 56 (N): CB 38.960 38.960 37.840 1.120 RESID 56 (N): H 8.587 8.587 7.998 0.589 RESID 57 (G): N 109.741 109.741 109.663 0.078 RESID 57 (G): C 174.914 174.914 173.131 1.783 RESID 57 (G): CA 45.570 45.570 45.485 0.085 RESID 57 (G): H 8.584 8.584 7.514 1.070 RESID 58 (G): N 108.896 108.896 107.666 1.230 RESID 58 (G): C 174.748 174.748 175.139 -0.391 RESID 58 (G): CA 45.510 45.510 44.128 1.382 RESID 58 (G): H 8.370 8.370 8.129 0.241 RESID 59 (G): N 108.706 108.706 112.469 -3.763 RESID 59 (G): C 173.892 173.892 173.741 0.151 RESID 59 (G): CA 45.175 45.175 45.456 -0.281 RESID 59 (G): H 8.250 8.250 8.647 -0.397 RESID 60 (E): N 120.238 120.238 118.797 1.441 RESID 60 (E): HA 4.272 4.272 4.064 0.208 RESID 60 (E): C 175.992 175.992 174.710 1.282 RESID 60 (E): CA 56.363 56.363 54.781 1.582 RESID 60 (E): CB 30.385 30.385 32.389 -2.004 RESID 60 (E): H 8.246 8.246 7.998 0.248 RESID 61 (W): N 123.067 123.067 122.076 0.991 RESID 61 (W): HA 5.005 5.005 4.973 0.032 RESID 61 (W): CA 54.905 54.905 54.999 -0.094 RESID 61 (W): CB 29.281 29.281 29.194 0.087 RESID 61 (W): H 8.330 8.330 8.303 0.027 RESID 62 (P): HA 4.534 4.534 4.383 0.151 RESID 62 (P): C 176.634 176.634 176.206 0.428 RESID 62 (P): CA 63.352 63.352 64.844 -1.492 RESID 62 (P): CB 32.170 32.170 32.248 -0.078 RESID 63 (N): N 118.290 118.290 113.413 4.877 RESID 63 (N): HA 4.732 4.732 4.681 0.051 RESID 63 (N): C 174.777 174.777 173.613 1.164 RESID 63 (N): CA 53.081 53.081 52.614 0.467 RESID 63 (N): CB 38.965 38.965 39.844 -0.879 RESID 63 (N): H 8.446 8.446 8.247 0.199 RESID 64 (L): N 123.853 123.853 120.355 3.498 RESID 64 (L): HA 4.695 4.695 4.013 0.682 RESID 64 (L): CA 53.262 53.262 55.112 -1.850 RESID 64 (L): CB 42.119 42.119 40.633 1.486 RESID 64 (L): H 8.197 8.197 8.192 0.005 RESID 65 (P): HA 4.495 4.495 4.553 -0.058 RESID 65 (P): C 177.023 177.023 176.061 0.962 RESID 65 (P): CA 63.232 63.232 63.144 0.088 RESID 65 (P): CB 31.994 31.994 32.151 -0.157 RESID 66 (S): N 116.096 116.096 113.991 2.105 RESID 66 (S): HA 4.471 4.471 5.057 -0.586 RESID 66 (S): C 174.769 174.769 172.690 2.079 RESID 66 (S): CA 58.393 58.393 56.989 1.403 RESID 66 (S): CB 63.882 63.882 65.554 -1.672 RESID 66 (S): H 8.434 8.434 7.718 0.716 RESID 67 (R): N 123.537 123.537 119.928 3.609 RESID 67 (R): HA 4.457 4.457 4.392 0.065 RESID 67 (R): C 175.819 175.819 174.825 0.994 RESID 67 (R): CA 56.099 56.099 55.302 0.797 RESID 67 (R): CB 30.879 30.879 30.868 0.011 RESID 67 (R): H 8.476 8.476 8.378 0.098 N HA C CA CB H RESID 3 (A): -2.306 -0.157 -0.321 1.047 -0.450 -0.204 RESID 4 (L): 2.379 -0.147 0.692 -0.738 1.886 -0.474 RESID 5 (D): 1.280 -0.035 1.232 -0.104 0.168 0.279 RESID 6 (F): 9.022 0.521 1.255 -0.236 -0.169 0.854 RESID 7 (T): -0.338 0.187 1.969 3.120 0.186 1.798 RESID 8 (S): -1.096 -0.039 0.262 1.771 -0.295 0.774 RESID 9 (C): -4.760 0.120 -1.768 -1.007 16.713 1.221 RESID 10 (A): -1.283 -0.022 0.765 1.185 0.891 -0.530 RESID 11 (R): -2.914 0.355 -0.694 -1.015 0.734 0.858 RESID 12 (M): -0.429 -0.450 -1.063 1.742 -0.238 0.322 RESID 13 (N): 0.870 0.211 0.564 -0.214 0.165 0.982 RESID 14 (D): 2.975 0.148 1.029 0.216 -1.814 0.193 RESID 15 (G): 0.600 ----- -0.688 0.216 ----- 0.546 RESID 16 (A): 1.162 0.162 2.125 0.383 -0.488 0.398 RESID 17 (L): 0.334 0.104 0.266 0.444 0.443 0.447 RESID 18 (G): 0.797 ----- -0.090 0.679 ----- -0.454 RESID 19 (A): -2.356 0.108 1.327 0.724 -0.184 -0.256 RESID 20 (K): 0.582 -0.166 0.813 0.821 0.780 0.061 RESID 21 (V): 2.226 0.222 1.292 -0.580 0.712 0.381 RESID 22 (A): 1.571 0.152 -1.381 -0.669 0.753 0.278 RESID 23 (Q): -1.609 -0.018 0.225 0.877 0.104 -0.274 RESID 24 (A): -2.822 0.132 0.973 0.430 0.044 -0.526 RESID 25 (A): 1.481 0.137 1.254 -0.083 -0.065 0.146 RESID 26 (C): -0.034 0.454 -1.161 -6.467 10.408 0.725 RESID 27 (I): -0.028 -0.198 0.640 1.070 0.272 -0.116 RESID 28 (S): -1.735 -0.025 -0.280 0.517 -0.678 -0.427 RESID 29 (S): -0.730 -0.112 1.438 -0.486 0.524 0.353 RESID 30 (C): -2.433 0.167 0.020 -4.246 10.395 0.597 RESID 31 (K): 3.078 0.388 1.979 0.353 -0.218 0.465 RESID 32 (F): 2.726 0.242 -0.132 -0.484 -0.234 -0.177 RESID 33 (Q): 0.571 0.051 -1.736 0.371 0.515 -0.127 RESID 34 (N): -3.477 0.046 1.176 0.797 -0.145 0.018 RESID 35 (C): -0.128 0.507 -1.874 -2.505 17.299 0.114 RESID 36 (G): -2.621 ----- -1.342 0.207 ----- -0.599 RESID 37 (T): -2.775 -0.029 -1.071 -0.566 -1.690 -0.122 RESID 38 (G): -4.033 ----- -1.675 2.899 ----- -0.554 RESID 39 (H): -4.644 0.093 -1.490 0.800 -0.362 -0.222 RESID 40 (C): -1.352 0.448 0.633 -5.275 14.622 0.220 RESID 41 (E): -3.536 -0.011 -0.656 0.201 0.144 0.196 RESID 42 (R): -1.814 -0.172 0.010 -0.151 -0.688 0.351 RESID 43 (R): 0.446 0.219 0.803 -0.310 -0.100 -0.681 RESID 44 (G): 3.844 ----- 0.800 1.989 ----- 0.383 RESID 45 (G): -0.200 ----- -1.079 -0.328 ----- -0.085 RESID 46 (R): -1.086 0.195 ----- 0.359 1.040 0.142 RESID 47 (P): ----- 0.095 0.636 0.573 1.305 ----- RESID 48 (T): 5.636 -0.009 -2.160 2.567 -0.071 0.874 RESID 49 (C): 0.994 0.354 -1.985 -3.028 10.719 -0.036 RESID 50 (V): 4.609 -0.429 1.668 1.336 -1.361 0.303 RESID 51 (C): -1.466 0.381 0.413 -5.222 9.104 -0.036 RESID 52 (S): -1.392 0.004 -0.790 0.455 -1.430 -0.542 RESID 53 (R): -1.332 0.034 2.735 0.653 0.180 -0.042 RESID 54 (C): 2.932 0.188 -0.744 -2.342 14.033 0.562 RESID 55 (G): -0.735 ----- -0.159 0.093 ----- -0.120 RESID 56 (N): -1.045 0.036 2.260 0.514 1.120 0.589 RESID 57 (G): 0.078 ----- 1.783 0.085 ----- 1.070 RESID 58 (G): 1.230 ----- -0.391 1.382 ----- 0.241 RESID 59 (G): -3.763 ----- 0.151 -0.281 ----- -0.397 RESID 60 (E): 1.441 0.208 1.282 1.582 -2.004 0.248 RESID 61 (W): 0.991 0.032 ----- -0.094 0.087 0.027 RESID 62 (P): ----- 0.151 0.428 -1.492 -0.078 ----- RESID 63 (N): 4.877 0.051 1.164 0.467 -0.879 0.199 RESID 64 (L): 3.498 0.682 ----- -1.850 1.486 0.005 RESID 65 (P): ----- -0.058 0.962 0.088 -0.157 ----- RESID 66 (S): 2.105 -0.586 2.079 1.403 -1.672 0.716 RESID 67 (R): 3.609 0.065 0.994 0.797 0.011 0.098 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 63 Average Difference: -0.086 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 76 Average Difference: -0.118 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 63 Average Difference: -0.245 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 66 Average Difference: 0.063 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 5.067 ppm Count: 56 Average Difference: -1.827 +/- 4.769 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 63 Average Difference: -0.180 +/- 0.492 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 114.805 1.143 RESID 2 (S): HA 4.612 4.612 5.005 -0.393 RESID 2 (S): C 173.852 173.852 174.799 -0.947 RESID 2 (S): CA 58.197 58.197 58.539 -0.342 RESID 2 (S): CB 64.529 64.529 63.918 0.611 RESID 2 (S): H 8.666 8.666 8.923 -0.257 RESID 3 (A): N 126.294 126.294 123.870 2.424 RESID 3 (A): HA 4.442 4.442 4.499 -0.057 RESID 3 (A): C 176.714 176.714 177.146 -0.432 RESID 3 (A): CA 52.473 52.473 51.453 1.020 RESID 3 (A): CB 19.661 19.661 20.170 -0.509 RESID 3 (A): H 8.433 8.433 7.617 0.816 RESID 4 (L): N 121.327 121.327 117.700 3.627 RESID 4 (L): HA 4.567 4.567 4.476 0.091 RESID 4 (L): C 176.271 176.271 176.542 -0.271 RESID 4 (L): CA 54.564 54.564 56.169 -1.605 RESID 4 (L): CB 43.766 43.766 42.264 1.502 RESID 4 (L): H 8.165 8.165 8.557 -0.392 RESID 5 (D): N 119.103 119.103 120.795 -1.692 RESID 5 (D): HA 4.621 4.621 4.626 -0.005 RESID 5 (D): C 176.301 176.301 175.598 0.703 RESID 5 (D): CA 53.098 53.098 54.403 -1.305 RESID 5 (D): CB 42.169 42.169 40.950 1.219 RESID 5 (D): H 8.097 8.097 8.278 -0.181 RESID 6 (F): N 123.716 123.716 122.044 1.672 RESID 6 (F): HA 5.139 5.139 4.692 0.447 RESID 6 (F): C 176.266 176.266 175.504 0.762 RESID 6 (F): CA 57.768 57.768 58.009 -0.241 RESID 6 (F): CB 39.425 39.425 39.348 0.077 RESID 6 (F): H 8.841 8.841 8.265 0.576 RESID 7 (T): N 114.338 114.338 114.448 -0.110 RESID 7 (T): HA 4.590 4.590 4.419 0.171 RESID 7 (T): C 177.294 177.294 175.311 1.983 RESID 7 (T): CA 63.423 63.423 58.914 4.509 RESID 7 (T): CB 70.175 70.175 70.026 0.149 RESID 7 (T): H 8.809 8.809 6.523 2.286 RESID 8 (S): N 122.221 122.221 121.169 1.052 RESID 8 (S): HA 4.158 4.158 4.232 -0.074 RESID 8 (S): C 175.146 175.146 174.891 0.255 RESID 8 (S): CA 62.906 62.906 60.689 2.217 RESID 8 (S): CB 62.807 62.807 63.122 -0.315 RESID 8 (S): H 9.657 9.657 8.742 0.915 RESID 9 (C): N 113.381 113.381 117.851 -4.470 RESID 9 (C): HA 4.748 4.748 4.675 0.073 RESID 9 (C): C 174.389 174.389 175.971 -1.582 RESID 9 (C): CA 57.155 57.155 57.514 -0.359 RESID 9 (C): CB 41.841 41.841 25.218 16.623 RESID 9 (C): H 8.694 8.694 7.461 1.233 RESID 10 (A): N 123.467 123.467 125.603 -2.136 RESID 10 (A): HA 3.934 3.934 3.906 0.028 RESID 10 (A): C 179.432 179.432 178.782 0.650 RESID 10 (A): CA 56.491 56.491 54.940 1.551 RESID 10 (A): CB 19.361 19.361 18.260 1.101 RESID 10 (A): H 7.344 7.344 7.733 -0.389 RESID 11 (R): N 114.563 114.563 117.732 -3.169 RESID 11 (R): HA 4.425 4.425 4.108 0.317 RESID 11 (R): C 177.471 177.471 177.841 -0.370 RESID 11 (R): CA 56.619 56.619 57.705 -1.086 RESID 11 (R): CB 29.728 29.728 28.449 1.279 RESID 11 (R): H 9.161 9.161 8.181 0.980 RESID 12 (M): N 115.606 115.606 117.281 -1.675 RESID 12 (M): HA 3.819 3.819 4.221 -0.402 RESID 12 (M): C 175.125 175.125 176.045 -0.920 RESID 12 (M): CA 59.617 59.617 57.963 1.654 RESID 12 (M): CB 32.017 32.017 32.384 -0.367 RESID 12 (M): H 7.976 7.976 7.747 0.229 RESID 13 (N): N 117.664 117.664 114.933 2.731 RESID 13 (N): HA 5.102 5.102 4.858 0.244 RESID 13 (N): C 175.540 175.540 175.397 0.143 RESID 13 (N): CA 53.516 53.516 52.852 0.664 RESID 13 (N): CB 39.326 39.326 38.598 0.728 RESID 13 (N): H 8.714 8.714 7.673 1.041 RESID 14 (D): N 123.427 123.427 120.566 2.861 RESID 14 (D): HA 4.894 4.894 4.738 0.156 RESID 14 (D): C 176.553 176.553 175.554 0.999 RESID 14 (D): CA 53.211 53.211 53.068 0.143 RESID 14 (D): CB 39.655 39.655 41.325 -1.670 RESID 14 (D): H 8.057 8.057 7.977 0.080 RESID 15 (G): N 108.142 108.142 107.278 0.864 RESID 15 (G): C 173.718 173.718 174.267 -0.549 RESID 15 (G): CA 44.536 44.536 44.235 0.301 RESID 15 (G): H 7.833 7.833 7.227 0.606 RESID 16 (A): N 124.207 124.207 122.657 1.550 RESID 16 (A): HA 4.201 4.201 4.053 0.148 RESID 16 (A): C 181.227 181.227 179.177 2.050 RESID 16 (A): CA 55.357 55.357 54.857 0.500 RESID 16 (A): CB 18.438 18.438 18.973 -0.534 RESID 16 (A): H 8.706 8.706 8.304 0.402 RESID 17 (L): N 118.708 118.708 118.642 0.066 RESID 17 (L): HA 4.273 4.273 4.175 0.098 RESID 17 (L): C 179.193 179.193 178.821 0.372 RESID 17 (L): CA 57.614 57.614 56.845 0.769 RESID 17 (L): CB 41.410 41.410 40.889 0.521 RESID 17 (L): H 8.696 8.696 8.081 0.615 RESID 18 (G): N 107.929 107.929 107.060 0.869 RESID 18 (G): C 175.408 175.408 175.501 -0.093 RESID 18 (G): CA 47.877 47.877 47.133 0.744 RESID 18 (G): H 7.612 7.612 7.535 0.077 RESID 19 (A): N 121.305 121.305 123.506 -2.201 RESID 19 (A): HA 4.026 4.026 3.930 0.096 RESID 19 (A): C 180.791 180.791 179.218 1.573 RESID 19 (A): CA 56.169 56.169 55.032 1.137 RESID 19 (A): CB 18.220 18.220 18.315 -0.095 RESID 19 (A): H 7.974 7.974 7.968 0.006 RESID 20 (K): N 119.157 119.157 119.313 -0.156 RESID 20 (K): HA 4.199 4.199 4.480 -0.281 RESID 20 (K): C 179.882 179.882 179.046 0.836 RESID 20 (K): CA 59.545 59.545 58.337 1.208 RESID 20 (K): CB 32.808 32.808 32.267 0.541 RESID 20 (K): H 7.584 7.584 7.442 0.142 RESID 21 (V): N 122.484 122.484 120.097 2.387 RESID 21 (V): HA 3.800 3.800 3.565 0.235 RESID 21 (V): C 178.980 178.980 177.632 1.348 RESID 21 (V): CA 66.162 66.162 66.552 -0.390 RESID 21 (V): CB 32.062 32.062 31.540 0.522 RESID 21 (V): H 8.472 8.472 7.795 0.677 RESID 22 (A): N 124.043 124.043 122.659 1.384 RESID 22 (A): HA 4.452 4.452 4.223 0.229 RESID 22 (A): C 178.351 178.351 179.581 -1.230 RESID 22 (A): CA 54.379 54.379 55.083 -0.703 RESID 22 (A): CB 19.355 19.355 18.560 0.795 RESID 22 (A): H 8.750 8.750 8.506 0.244 RESID 23 (Q): N 117.277 117.277 118.794 -1.517 RESID 23 (Q): HA 4.036 4.036 4.045 -0.009 RESID 23 (Q): C 178.377 178.377 178.123 0.254 RESID 23 (Q): CA 59.385 59.385 58.543 0.842 RESID 23 (Q): CB 28.577 28.577 28.432 0.145 RESID 23 (Q): H 7.950 7.950 8.149 -0.199 RESID 24 (A): N 119.981 119.981 123.132 -3.151 RESID 24 (A): HA 4.163 4.163 3.975 0.188 RESID 24 (A): C 180.653 180.653 179.346 1.307 RESID 24 (A): CA 55.228 55.228 55.043 0.185 RESID 24 (A): CB 18.011 18.011 18.258 -0.247 RESID 24 (A): H 7.833 7.833 8.041 -0.208 RESID 25 (A): N 122.799 122.799 120.112 2.687 RESID 25 (A): HA 4.227 4.227 3.936 0.291 RESID 25 (A): C 180.617 180.617 178.593 2.024 RESID 25 (A): CA 55.126 55.126 55.408 -0.282 RESID 25 (A): CB 18.105 18.105 18.230 -0.125 RESID 25 (A): H 8.459 8.459 8.303 0.156 RESID 26 (C): N 118.932 118.932 118.875 0.057 RESID 26 (C): HA 4.713 4.713 4.204 0.509 RESID 26 (C): C 175.945 175.945 177.076 -1.131 RESID 26 (C): CA 55.572 55.572 62.098 -6.526 RESID 26 (C): CB 36.331 36.331 25.814 10.518 RESID 26 (C): H 8.691 8.691 8.074 0.617 RESID 27 (I): N 120.719 120.719 120.993 -0.274 RESID 27 (I): HA 3.333 3.333 3.521 -0.188 RESID 27 (I): C 178.580 178.580 178.283 0.297 RESID 27 (I): CA 67.141 67.141 66.162 0.979 RESID 27 (I): CB 37.993 37.993 37.636 0.357 RESID 27 (I): H 8.617 8.617 8.691 -0.074 RESID 28 (S): N 113.943 113.943 115.712 -1.769 RESID 28 (S): HA 4.024 4.024 4.185 -0.161 RESID 28 (S): C 176.950 176.950 177.237 -0.287 RESID 28 (S): CA 62.789 62.789 62.348 0.441 RESID 28 (S): CB 62.250 62.250 62.401 -0.151 RESID 28 (S): H 7.979 7.979 8.081 -0.102 RESID 29 (S): N 117.700 117.700 118.989 -1.289 RESID 29 (S): HA 4.368 4.368 4.242 0.126 RESID 29 (S): C 178.416 178.416 176.824 1.592 RESID 29 (S): CA 61.091 61.091 62.133 -1.042 RESID 29 (S): CB 63.329 63.329 62.978 0.351 RESID 29 (S): H 8.398 8.398 7.858 0.540 RESID 30 (C): N 120.023 120.023 121.646 -1.623 RESID 30 (C): HA 4.446 4.446 4.215 0.231 RESID 30 (C): C 177.681 177.681 177.375 0.306 RESID 30 (C): CA 58.035 58.035 62.150 -4.115 RESID 30 (C): CB 36.392 36.392 26.079 10.313 RESID 30 (C): H 8.847 8.847 8.342 0.505 RESID 31 (K): N 124.288 124.288 120.784 3.504 RESID 31 (K): HA 4.538 4.538 4.290 0.248 RESID 31 (K): C 181.518 181.518 179.681 1.837 RESID 31 (K): CA 59.789 59.789 59.405 0.384 RESID 31 (K): CB 31.860 31.860 32.236 -0.376 RESID 31 (K): H 8.640 8.640 8.362 0.278 RESID 32 (F): N 121.183 121.183 120.107 1.076 RESID 32 (F): HA 4.513 4.513 4.259 0.254 RESID 32 (F): C 176.834 176.834 176.538 0.296 RESID 32 (F): CA 60.721 60.721 61.173 -0.452 RESID 32 (F): CB 38.682 38.682 39.432 -0.750 RESID 32 (F): H 8.033 8.033 8.510 -0.477 RESID 33 (Q): N 116.602 116.602 116.108 0.494 RESID 33 (Q): HA 4.450 4.450 4.328 0.122 RESID 33 (Q): C 174.236 174.236 175.749 -1.513 RESID 33 (Q): CA 55.176 55.176 54.783 0.393 RESID 33 (Q): CB 29.401 29.401 28.626 0.775 RESID 33 (Q): H 7.482 7.482 7.594 -0.112 RESID 34 (N): N 113.176 113.176 116.477 -3.301 RESID 34 (N): HA 4.441 4.441 4.368 0.073 RESID 34 (N): C 174.477 174.477 173.266 1.211 RESID 34 (N): CA 54.625 54.625 53.839 0.786 RESID 34 (N): CB 36.774 36.774 37.141 -0.367 RESID 34 (N): H 8.053 8.053 7.856 0.197 RESID 35 (C): N 115.883 115.883 116.413 -0.530 RESID 35 (C): HA 5.286 5.286 5.121 0.165 RESID 35 (C): C 174.469 174.469 176.613 -2.144 RESID 35 (C): CA 55.882 55.882 57.821 -1.939 RESID 35 (C): CB 46.807 46.807 29.587 17.220 RESID 35 (C): H 8.207 8.207 8.093 0.114 RESID 36 (G): N 109.186 109.186 112.492 -3.306 RESID 36 (G): C 173.089 173.089 174.440 -1.351 RESID 36 (G): CA 46.750 46.750 47.220 -0.470 RESID 36 (G): H 8.323 8.323 9.149 -0.826 RESID 37 (T): N 111.632 111.632 112.845 -1.213 RESID 37 (T): HA 4.488 4.488 4.516 -0.028 RESID 37 (T): C 171.669 171.669 172.595 -0.926 RESID 37 (T): CA 60.637 60.637 61.336 -0.699 RESID 37 (T): CB 68.679 68.679 70.694 -2.015 RESID 37 (T): H 7.840 7.840 8.003 -0.163 RESID 38 (G): N 107.766 107.766 108.394 -0.628 RESID 38 (G): C 171.421 171.421 172.446 -1.025 RESID 38 (G): CA 46.735 46.735 45.291 1.444 RESID 38 (G): H 7.900 7.900 8.320 -0.420 RESID 39 (H): N 114.736 114.736 119.349 -4.613 RESID 39 (H): HA 4.984 4.984 4.959 0.025 RESID 39 (H): C 172.300 172.300 173.065 -0.765 RESID 39 (H): CA 55.280 55.280 54.164 1.115 RESID 39 (H): CB 32.062 32.062 32.382 -0.320 RESID 39 (H): H 8.556 8.556 8.863 -0.307 RESID 40 (C): N 120.829 120.829 121.731 -0.902 RESID 40 (C): HA 5.548 5.548 5.143 0.405 RESID 40 (C): C 175.262 175.262 174.624 0.638 RESID 40 (C): CA 53.750 53.750 58.983 -5.234 RESID 40 (C): CB 40.792 40.792 26.124 14.668 RESID 40 (C): H 9.171 9.171 8.950 0.221 RESID 41 (E): N 121.498 121.498 125.057 -3.559 RESID 41 (E): HA 4.736 4.736 4.748 -0.012 RESID 41 (E): C 174.513 174.513 175.160 -0.647 RESID 41 (E): CA 55.025 55.025 54.754 0.271 RESID 41 (E): CB 34.294 34.294 34.208 0.086 RESID 41 (E): H 9.526 9.526 9.318 0.208 RESID 42 (R): N 123.685 123.685 124.876 -1.191 RESID 42 (R): HA 4.695 4.695 4.771 -0.076 RESID 42 (R): C 175.923 175.923 175.861 0.062 RESID 42 (R): CA 56.011 56.011 56.217 -0.205 RESID 42 (R): CB 30.394 30.394 31.124 -0.730 RESID 42 (R): H 9.092 9.092 8.738 0.354 RESID 43 (R): N 124.944 124.944 124.483 0.461 RESID 43 (R): HA 4.756 4.756 4.524 0.232 RESID 43 (R): C 177.302 177.302 176.415 0.887 RESID 43 (R): CA 55.066 55.066 55.391 -0.325 RESID 43 (R): CB 31.982 31.982 31.992 -0.010 RESID 43 (R): H 8.327 8.327 9.005 -0.678 RESID 44 (G): N 118.484 118.484 114.718 3.766 RESID 44 (G): C 175.739 175.739 175.245 0.494 RESID 44 (G): CA 47.205 47.205 45.371 1.834 RESID 44 (G): H 9.479 9.479 9.128 0.351 RESID 45 (G): N 104.870 104.870 105.439 -0.569 RESID 45 (G): C 173.882 173.882 174.830 -0.948 RESID 45 (G): CA 44.950 44.950 45.380 -0.430 RESID 45 (G): H 8.602 8.602 8.563 0.039 RESID 46 (R): N 120.611 120.611 121.688 -1.077 RESID 46 (R): HA 4.951 4.951 4.843 0.108 RESID 46 (R): CA 53.238 53.238 52.300 0.938 RESID 46 (R): CB 31.845 31.845 29.738 2.107 RESID 46 (R): H 7.794 7.794 7.518 0.276 RESID 47 (P): HA 4.485 4.485 4.540 -0.055 RESID 47 (P): C 176.600 176.600 176.217 0.383 RESID 47 (P): CA 63.355 63.355 62.853 0.502 RESID 47 (P): CB 32.165 32.165 31.663 0.502 RESID 48 (T): N 125.296 125.296 119.532 5.764 RESID 48 (T): HA 4.546 4.546 4.516 0.030 RESID 48 (T): C 171.198 171.198 172.987 -1.789 RESID 48 (T): CA 63.415 63.415 60.975 2.440 RESID 48 (T): CB 71.932 71.932 72.823 -0.891 RESID 48 (T): H 9.526 9.526 8.757 0.769 RESID 49 (C): N 126.782 126.782 125.696 1.086 RESID 49 (C): HA 4.969 4.969 4.666 0.303 RESID 49 (C): C 172.343 172.343 174.168 -1.825 RESID 49 (C): CA 54.970 54.970 57.979 -3.009 RESID 49 (C): CB 36.652 36.652 26.104 10.548 RESID 49 (C): H 8.551 8.551 8.497 0.054 RESID 50 (V): N 131.341 131.341 127.208 4.133 RESID 50 (V): HA 4.204 4.204 4.502 -0.298 RESID 50 (V): C 175.783 175.783 174.207 1.576 RESID 50 (V): CA 61.364 61.364 60.333 1.031 RESID 50 (V): CB 32.850 32.850 33.748 -0.898 RESID 50 (V): H 8.834 8.834 8.627 0.207 RESID 51 (C): N 124.963 124.963 126.590 -1.627 RESID 51 (C): HA 5.551 5.551 5.084 0.467 RESID 51 (C): C 175.266 175.266 174.912 0.354 RESID 51 (C): CA 53.045 53.045 58.257 -5.212 RESID 51 (C): CB 37.991 37.991 28.581 9.410 RESID 51 (C): H 8.707 8.707 8.754 -0.047 RESID 52 (S): N 115.877 115.877 117.540 -1.663 RESID 52 (S): HA 4.754 4.754 4.707 0.047 RESID 52 (S): C 172.533 172.533 173.781 -1.248 RESID 52 (S): CA 57.703 57.703 57.494 0.209 RESID 52 (S): CB 64.838 64.838 66.068 -1.230 RESID 52 (S): H 8.616 8.616 8.962 -0.346 RESID 53 (R): N 116.612 116.612 118.220 -1.608 RESID 53 (R): HA 4.016 4.016 3.973 0.043 RESID 53 (R): C 177.808 177.808 174.700 3.108 RESID 53 (R): CA 57.008 57.008 56.534 0.474 RESID 53 (R): CB 27.539 27.539 27.997 -0.459 RESID 53 (R): H 8.847 8.847 8.786 0.061 RESID 54 (C): N 119.474 119.474 117.459 2.015 RESID 54 (C): HA 4.999 4.999 5.127 -0.128 RESID 54 (C): C 175.666 175.666 176.454 -0.788 RESID 54 (C): CA 56.833 56.833 58.959 -2.126 RESID 54 (C): CB 43.446 43.446 28.581 14.864 RESID 54 (C): H 8.785 8.785 8.350 0.435 RESID 55 (G): N 110.933 110.933 116.929 -5.996 RESID 55 (G): C 174.020 174.020 173.721 0.299 RESID 55 (G): CA 45.636 45.636 45.700 -0.064 RESID 55 (G): H 8.615 8.615 8.591 0.024 RESID 56 (N): N 118.995 118.995 120.094 -1.099 RESID 56 (N): HA 4.803 4.803 4.597 0.206 RESID 56 (N): C 176.160 176.160 175.541 0.619 RESID 56 (N): CA 53.236 53.236 53.100 0.136 RESID 56 (N): CB 38.960 38.960 38.229 0.731 RESID 56 (N): H 8.587 8.587 8.291 0.296 RESID 57 (G): N 109.741 109.741 112.704 -2.963 RESID 57 (G): C 174.914 174.914 173.683 1.231 RESID 57 (G): CA 45.570 45.570 45.218 0.352 RESID 57 (G): H 8.584 8.584 8.145 0.439 RESID 58 (G): N 108.896 108.896 109.843 -0.947 RESID 58 (G): C 174.748 174.748 175.163 -0.415 RESID 58 (G): CA 45.510 45.510 44.915 0.595 RESID 58 (G): H 8.370 8.370 8.364 0.006 RESID 59 (G): N 108.706 108.706 112.603 -3.897 RESID 59 (G): C 173.892 173.892 173.547 0.345 RESID 59 (G): CA 45.175 45.175 45.238 -0.063 RESID 59 (G): H 8.250 8.250 8.637 -0.387 RESID 60 (E): N 120.238 120.238 122.279 -2.041 RESID 60 (E): HA 4.272 4.272 4.271 0.001 RESID 60 (E): C 175.992 175.992 174.603 1.389 RESID 60 (E): CA 56.363 56.363 55.038 1.325 RESID 60 (E): CB 30.385 30.385 31.750 -1.365 RESID 60 (E): H 8.246 8.246 8.140 0.106 RESID 61 (W): N 123.067 123.067 122.431 0.636 RESID 61 (W): HA 5.005 5.005 5.180 -0.175 RESID 61 (W): CA 54.905 54.905 54.211 0.695 RESID 61 (W): CB 29.281 29.281 29.783 -0.502 RESID 61 (W): H 8.330 8.330 7.619 0.711 RESID 62 (P): HA 4.534 4.534 4.325 0.209 RESID 62 (P): C 176.634 176.634 177.038 -0.404 RESID 62 (P): CA 63.352 63.352 64.345 -0.993 RESID 62 (P): CB 32.170 32.170 32.047 0.123 RESID 63 (N): N 118.290 118.290 116.112 2.178 RESID 63 (N): HA 4.732 4.732 4.787 -0.055 RESID 63 (N): C 174.777 174.777 174.327 0.450 RESID 63 (N): CA 53.081 53.081 53.096 -0.015 RESID 63 (N): CB 38.965 38.965 38.811 0.154 RESID 63 (N): H 8.446 8.446 8.218 0.228 RESID 64 (L): N 123.853 123.853 117.330 6.523 RESID 64 (L): HA 4.695 4.695 4.208 0.487 RESID 64 (L): CA 53.262 53.262 54.234 -0.973 RESID 64 (L): CB 42.119 42.119 41.011 1.108 RESID 64 (L): H 8.197 8.197 7.687 0.510 RESID 65 (P): HA 4.495 4.495 4.459 0.036 RESID 65 (P): C 177.023 177.023 175.978 1.045 RESID 65 (P): CA 63.232 63.232 63.474 -0.242 RESID 65 (P): CB 31.994 31.994 32.149 -0.155 RESID 66 (S): N 116.096 116.096 114.516 1.580 RESID 66 (S): HA 4.471 4.471 4.612 -0.141 RESID 66 (S): C 174.769 174.769 173.839 0.930 RESID 66 (S): CA 58.393 58.393 57.732 0.661 RESID 66 (S): CB 63.882 63.882 64.039 -0.157 RESID 66 (S): H 8.434 8.434 8.444 -0.010 RESID 67 (R): N 123.537 123.537 121.658 1.879 RESID 67 (R): HA 4.457 4.457 5.197 -0.740 RESID 67 (R): C 175.819 175.819 176.808 -0.989 RESID 67 (R): CA 56.099 56.099 55.349 0.750 RESID 67 (R): CB 30.879 30.879 30.480 0.399 RESID 67 (R): H 8.476 8.476 8.544 -0.068 N HA C CA CB H RESID 3 (A): 2.424 -0.057 -0.432 1.020 -0.509 0.816 RESID 4 (L): 3.627 0.091 -0.271 -1.605 1.502 -0.392 RESID 5 (D): -1.692 -0.005 0.703 -1.305 1.219 -0.181 RESID 6 (F): 1.672 0.447 0.762 -0.241 0.077 0.576 RESID 7 (T): -0.110 0.171 1.983 4.509 0.149 2.286 RESID 8 (S): 1.052 -0.074 0.255 2.217 -0.315 0.915 RESID 9 (C): -4.470 0.073 -1.582 -0.359 16.623 1.233 RESID 10 (A): -2.136 0.028 0.650 1.551 1.101 -0.389 RESID 11 (R): -3.169 0.317 -0.370 -1.086 1.279 0.980 RESID 12 (M): -1.675 -0.402 -0.920 1.654 -0.367 0.229 RESID 13 (N): 2.731 0.244 0.143 0.664 0.728 1.041 RESID 14 (D): 2.861 0.156 0.999 0.143 -1.670 0.080 RESID 15 (G): 0.864 ----- -0.549 0.301 ----- 0.606 RESID 16 (A): 1.550 0.148 2.050 0.500 -0.534 0.402 RESID 17 (L): 0.066 0.098 0.372 0.769 0.521 0.615 RESID 18 (G): 0.869 ----- -0.093 0.744 ----- 0.077 RESID 19 (A): -2.201 0.096 1.573 1.137 -0.095 0.006 RESID 20 (K): -0.156 -0.281 0.836 1.208 0.541 0.142 RESID 21 (V): 2.387 0.235 1.348 -0.390 0.522 0.677 RESID 22 (A): 1.384 0.229 -1.230 -0.703 0.795 0.244 RESID 23 (Q): -1.517 -0.009 0.254 0.842 0.145 -0.199 RESID 24 (A): -3.151 0.188 1.307 0.185 -0.247 -0.208 RESID 25 (A): 2.687 0.291 2.024 -0.282 -0.125 0.156 RESID 26 (C): 0.057 0.509 -1.131 -6.526 10.518 0.617 RESID 27 (I): -0.274 -0.188 0.297 0.979 0.357 -0.074 RESID 28 (S): -1.769 -0.161 -0.287 0.441 -0.151 -0.102 RESID 29 (S): -1.289 0.126 1.592 -1.042 0.351 0.540 RESID 30 (C): -1.623 0.231 0.306 -4.115 10.313 0.505 RESID 31 (K): 3.504 0.248 1.837 0.384 -0.376 0.278 RESID 32 (F): 1.076 0.254 0.296 -0.452 -0.750 -0.477 RESID 33 (Q): 0.494 0.122 -1.513 0.393 0.775 -0.112 RESID 34 (N): -3.301 0.073 1.211 0.786 -0.367 0.197 RESID 35 (C): -0.530 0.165 -2.144 -1.939 17.220 0.114 RESID 36 (G): -3.306 ----- -1.351 -0.470 ----- -0.826 RESID 37 (T): -1.213 -0.028 -0.926 -0.699 -2.015 -0.163 RESID 38 (G): -0.628 ----- -1.025 1.444 ----- -0.420 RESID 39 (H): -4.613 0.025 -0.765 1.115 -0.320 -0.307 RESID 40 (C): -0.902 0.405 0.638 -5.234 14.668 0.221 RESID 41 (E): -3.559 -0.012 -0.647 0.271 0.086 0.208 RESID 42 (R): -1.191 -0.076 0.062 -0.205 -0.730 0.354 RESID 43 (R): 0.461 0.232 0.887 -0.325 -0.010 -0.678 RESID 44 (G): 3.766 ----- 0.494 1.834 ----- 0.351 RESID 45 (G): -0.569 ----- -0.948 -0.430 ----- 0.039 RESID 46 (R): -1.077 0.108 ----- 0.938 2.107 0.276 RESID 47 (P): ----- -0.055 0.383 0.502 0.502 ----- RESID 48 (T): 5.764 0.030 -1.789 2.440 -0.891 0.769 RESID 49 (C): 1.086 0.303 -1.825 -3.009 10.548 0.054 RESID 50 (V): 4.133 -0.298 1.576 1.031 -0.898 0.207 RESID 51 (C): -1.627 0.467 0.354 -5.212 9.410 -0.047 RESID 52 (S): -1.663 0.047 -1.248 0.209 -1.230 -0.346 RESID 53 (R): -1.608 0.043 3.108 0.474 -0.459 0.061 RESID 54 (C): 2.015 -0.128 -0.788 -2.126 14.864 0.435 RESID 55 (G): -5.996 ----- 0.299 -0.064 ----- 0.024 RESID 56 (N): -1.099 0.206 0.619 0.136 0.731 0.296 RESID 57 (G): -2.963 ----- 1.231 0.352 ----- 0.439 RESID 58 (G): -0.947 ----- -0.415 0.595 ----- 0.006 RESID 59 (G): -3.897 ----- 0.345 -0.063 ----- -0.387 RESID 60 (E): -2.041 0.001 1.389 1.325 -1.365 0.106 RESID 61 (W): 0.636 -0.175 ----- 0.695 -0.502 0.711 RESID 62 (P): ----- 0.209 -0.404 -0.993 0.123 ----- RESID 63 (N): 2.178 -0.055 0.450 -0.015 0.154 0.228 RESID 64 (L): 6.523 0.487 ----- -0.973 1.108 0.510 RESID 65 (P): ----- 0.036 1.045 -0.242 -0.155 ----- RESID 66 (S): 1.580 -0.141 0.930 0.661 -0.157 -0.010 RESID 67 (R): 1.879 -0.740 -0.989 0.750 0.399 -0.068 DATA CS_STAT_INFO N RMS: 2.509 ppm Count: 63 Average Difference: 0.119 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 76 Average Difference: -0.099 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 63 Average Difference: -0.159 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 66 Average Difference: 0.080 +/- 1.753 ppm DATA CS_STAT_INFO CB RMS: 5.101 ppm Count: 56 Average Difference: -1.889 +/- 4.781 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 63 Average Difference: -0.206 +/- 0.498 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 117.549 -1.601 RESID 2 (S): HA 4.612 4.612 4.744 -0.132 RESID 2 (S): C 173.852 173.852 173.883 -0.031 RESID 2 (S): CA 58.197 58.197 57.491 0.706 RESID 2 (S): CB 64.529 64.529 63.171 1.358 RESID 2 (S): H 8.666 8.666 8.196 0.470 RESID 3 (A): N 126.294 126.294 123.133 3.161 RESID 3 (A): HA 4.442 4.442 4.677 -0.235 RESID 3 (A): C 176.714 176.714 177.493 -0.779 RESID 3 (A): CA 52.473 52.473 51.417 1.056 RESID 3 (A): CB 19.661 19.661 19.650 0.011 RESID 3 (A): H 8.433 8.433 8.046 0.387 RESID 4 (L): N 121.327 121.327 117.641 3.686 RESID 4 (L): HA 4.567 4.567 4.313 0.254 RESID 4 (L): C 176.271 176.271 176.108 0.163 RESID 4 (L): CA 54.564 54.564 55.921 -1.357 RESID 4 (L): CB 43.766 43.766 42.168 1.598 RESID 4 (L): H 8.165 8.165 8.111 0.054 RESID 5 (D): N 119.103 119.103 119.607 -0.504 RESID 5 (D): HA 4.621 4.621 4.856 -0.235 RESID 5 (D): C 176.301 176.301 175.857 0.444 RESID 5 (D): CA 53.098 53.098 53.295 -0.197 RESID 5 (D): CB 42.169 42.169 42.291 -0.122 RESID 5 (D): H 8.097 8.097 8.011 0.086 RESID 6 (F): N 123.716 123.716 120.591 3.125 RESID 6 (F): HA 5.139 5.139 4.849 0.290 RESID 6 (F): C 176.266 176.266 175.405 0.861 RESID 6 (F): CA 57.768 57.768 57.402 0.366 RESID 6 (F): CB 39.425 39.425 39.392 0.033 RESID 6 (F): H 8.841 8.841 8.669 0.172 RESID 7 (T): N 114.338 114.338 112.512 1.826 RESID 7 (T): HA 4.590 4.590 4.412 0.178 RESID 7 (T): C 177.294 177.294 174.589 2.705 RESID 7 (T): CA 63.423 63.423 59.275 4.148 RESID 7 (T): CB 70.175 70.175 70.623 -0.448 RESID 7 (T): H 8.809 8.809 8.024 0.785 RESID 8 (S): N 122.221 122.221 115.080 7.141 RESID 8 (S): HA 4.158 4.158 4.496 -0.338 RESID 8 (S): C 175.146 175.146 175.064 0.082 RESID 8 (S): CA 62.906 62.906 60.493 2.413 RESID 8 (S): CB 62.807 62.807 62.974 -0.168 RESID 8 (S): H 9.657 9.657 8.490 1.167 RESID 9 (C): N 113.381 113.381 117.636 -4.255 RESID 9 (C): HA 4.748 4.748 4.714 0.034 RESID 9 (C): C 174.389 174.389 175.823 -1.434 RESID 9 (C): CA 57.155 57.155 58.038 -0.883 RESID 9 (C): CB 41.841 41.841 25.342 16.499 RESID 9 (C): H 8.694 8.694 8.427 0.267 RESID 10 (A): N 123.467 123.467 125.069 -1.602 RESID 10 (A): HA 3.934 3.934 4.162 -0.228 RESID 10 (A): C 179.432 179.432 178.771 0.661 RESID 10 (A): CA 56.491 56.491 54.892 1.599 RESID 10 (A): CB 19.361 19.361 18.512 0.849 RESID 10 (A): H 7.344 7.344 7.997 -0.653 RESID 11 (R): N 114.563 114.563 118.374 -3.811 RESID 11 (R): HA 4.425 4.425 4.074 0.351 RESID 11 (R): C 177.471 177.471 178.090 -0.619 RESID 11 (R): CA 56.619 56.619 57.760 -1.141 RESID 11 (R): CB 29.728 29.728 28.813 0.915 RESID 11 (R): H 9.161 9.161 7.996 1.165 RESID 12 (M): N 115.606 115.606 115.550 0.056 RESID 12 (M): HA 3.819 3.819 4.286 -0.467 RESID 12 (M): C 175.125 175.125 176.210 -1.085 RESID 12 (M): CA 59.617 59.617 57.824 1.793 RESID 12 (M): CB 32.017 32.017 32.173 -0.156 RESID 12 (M): H 7.976 7.976 7.530 0.446 RESID 13 (N): N 117.664 117.664 117.072 0.592 RESID 13 (N): HA 5.102 5.102 4.884 0.218 RESID 13 (N): C 175.540 175.540 174.979 0.561 RESID 13 (N): CA 53.516 53.516 53.880 -0.364 RESID 13 (N): CB 39.326 39.326 39.133 0.194 RESID 13 (N): H 8.714 8.714 7.769 0.945 RESID 14 (D): N 123.427 123.427 120.429 2.998 RESID 14 (D): HA 4.894 4.894 4.771 0.123 RESID 14 (D): C 176.553 176.553 175.520 1.033 RESID 14 (D): CA 53.211 53.211 52.867 0.344 RESID 14 (D): CB 39.655 39.655 41.398 -1.743 RESID 14 (D): H 8.057 8.057 7.880 0.177 RESID 15 (G): N 108.142 108.142 107.831 0.311 RESID 15 (G): C 173.718 173.718 174.534 -0.816 RESID 15 (G): CA 44.536 44.536 44.539 -0.003 RESID 15 (G): H 7.833 7.833 7.377 0.456 RESID 16 (A): N 124.207 124.207 123.185 1.022 RESID 16 (A): HA 4.201 4.201 4.054 0.147 RESID 16 (A): C 181.227 181.227 179.148 2.079 RESID 16 (A): CA 55.357 55.357 54.844 0.513 RESID 16 (A): CB 18.438 18.438 18.891 -0.453 RESID 16 (A): H 8.706 8.706 8.305 0.401 RESID 17 (L): N 118.708 118.708 118.708 0.000 RESID 17 (L): HA 4.273 4.273 4.155 0.118 RESID 17 (L): C 179.193 179.193 178.937 0.256 RESID 17 (L): CA 57.614 57.614 57.175 0.439 RESID 17 (L): CB 41.410 41.410 40.959 0.451 RESID 17 (L): H 8.696 8.696 8.235 0.461 RESID 18 (G): N 107.929 107.929 107.146 0.783 RESID 18 (G): C 175.408 175.408 175.585 -0.177 RESID 18 (G): CA 47.877 47.877 47.227 0.650 RESID 18 (G): H 7.612 7.612 7.645 -0.033 RESID 19 (A): N 121.305 121.305 124.388 -3.083 RESID 19 (A): HA 4.026 4.026 3.906 0.120 RESID 19 (A): C 180.791 180.791 179.322 1.469 RESID 19 (A): CA 56.169 56.169 54.971 1.198 RESID 19 (A): CB 18.220 18.220 18.327 -0.107 RESID 19 (A): H 7.974 7.974 8.448 -0.474 RESID 20 (K): N 119.157 119.157 119.524 -0.367 RESID 20 (K): HA 4.199 4.199 4.449 -0.250 RESID 20 (K): C 179.882 179.882 179.139 0.743 RESID 20 (K): CA 59.545 59.545 58.489 1.056 RESID 20 (K): CB 32.808 32.808 32.263 0.545 RESID 20 (K): H 7.584 7.584 7.602 -0.018 RESID 21 (V): N 122.484 122.484 120.085 2.399 RESID 21 (V): HA 3.800 3.800 3.559 0.241 RESID 21 (V): C 178.980 178.980 177.637 1.343 RESID 21 (V): CA 66.162 66.162 66.614 -0.452 RESID 21 (V): CB 32.062 32.062 31.571 0.491 RESID 21 (V): H 8.472 8.472 8.209 0.263 RESID 22 (A): N 124.043 124.043 122.605 1.438 RESID 22 (A): HA 4.452 4.452 4.229 0.223 RESID 22 (A): C 178.351 178.351 179.614 -1.263 RESID 22 (A): CA 54.379 54.379 55.044 -0.665 RESID 22 (A): CB 19.355 19.355 18.608 0.747 RESID 22 (A): H 8.750 8.750 8.490 0.260 RESID 23 (Q): N 117.277 117.277 118.752 -1.475 RESID 23 (Q): HA 4.036 4.036 4.046 -0.010 RESID 23 (Q): C 178.377 178.377 178.141 0.236 RESID 23 (Q): CA 59.385 59.385 58.562 0.823 RESID 23 (Q): CB 28.577 28.577 28.468 0.109 RESID 23 (Q): H 7.950 7.950 8.348 -0.398 RESID 24 (A): N 119.981 119.981 122.818 -2.837 RESID 24 (A): HA 4.163 4.163 4.017 0.146 RESID 24 (A): C 180.653 180.653 179.566 1.087 RESID 24 (A): CA 55.228 55.228 54.852 0.376 RESID 24 (A): CB 18.011 18.011 17.972 0.039 RESID 24 (A): H 7.833 7.833 8.210 -0.377 RESID 25 (A): N 122.799 122.799 120.870 1.929 RESID 25 (A): HA 4.227 4.227 4.062 0.165 RESID 25 (A): C 180.617 180.617 179.300 1.317 RESID 25 (A): CA 55.126 55.126 55.060 0.066 RESID 25 (A): CB 18.105 18.105 18.186 -0.081 RESID 25 (A): H 8.459 8.459 8.222 0.237 RESID 26 (C): N 118.932 118.932 118.795 0.137 RESID 26 (C): HA 4.713 4.713 4.192 0.521 RESID 26 (C): C 175.945 175.945 176.991 -1.046 RESID 26 (C): CA 55.572 55.572 61.786 -6.214 RESID 26 (C): CB 36.331 36.331 25.956 10.375 RESID 26 (C): H 8.691 8.691 7.932 0.759 RESID 27 (I): N 120.719 120.719 121.116 -0.397 RESID 27 (I): HA 3.333 3.333 3.555 -0.223 RESID 27 (I): C 178.580 178.580 178.163 0.417 RESID 27 (I): CA 67.141 67.141 66.129 1.012 RESID 27 (I): CB 37.993 37.993 37.669 0.324 RESID 27 (I): H 8.617 8.617 8.711 -0.094 RESID 28 (S): N 113.943 113.943 115.010 -1.067 RESID 28 (S): HA 4.024 4.024 4.129 -0.105 RESID 28 (S): C 176.950 176.950 177.087 -0.137 RESID 28 (S): CA 62.789 62.789 62.312 0.478 RESID 28 (S): CB 62.250 62.250 62.611 -0.361 RESID 28 (S): H 7.979 7.979 8.070 -0.091 RESID 29 (S): N 117.700 117.700 118.476 -0.776 RESID 29 (S): HA 4.368 4.368 4.252 0.116 RESID 29 (S): C 178.416 178.416 176.757 1.659 RESID 29 (S): CA 61.091 61.091 61.574 -0.483 RESID 29 (S): CB 63.329 63.329 63.120 0.209 RESID 29 (S): H 8.398 8.398 7.783 0.615 RESID 30 (C): N 120.023 120.023 121.234 -1.211 RESID 30 (C): HA 4.446 4.446 4.208 0.238 RESID 30 (C): C 177.681 177.681 177.535 0.146 RESID 30 (C): CA 58.035 58.035 61.976 -3.941 RESID 30 (C): CB 36.392 36.392 26.167 10.225 RESID 30 (C): H 8.847 8.847 8.293 0.554 RESID 31 (K): N 124.288 124.288 120.593 3.695 RESID 31 (K): HA 4.538 4.538 4.432 0.106 RESID 31 (K): C 181.518 181.518 179.692 1.826 RESID 31 (K): CA 59.789 59.789 59.308 0.481 RESID 31 (K): CB 31.860 31.860 32.275 -0.415 RESID 31 (K): H 8.640 8.640 8.172 0.468 RESID 32 (F): N 121.183 121.183 119.818 1.365 RESID 32 (F): HA 4.513 4.513 4.257 0.256 RESID 32 (F): C 176.834 176.834 176.471 0.363 RESID 32 (F): CA 60.721 60.721 61.052 -0.331 RESID 32 (F): CB 38.682 38.682 39.503 -0.821 RESID 32 (F): H 8.033 8.033 8.323 -0.290 RESID 33 (Q): N 116.602 116.602 116.502 0.100 RESID 33 (Q): HA 4.450 4.450 4.366 0.084 RESID 33 (Q): C 174.236 174.236 175.833 -1.597 RESID 33 (Q): CA 55.176 55.176 54.727 0.449 RESID 33 (Q): CB 29.401 29.401 28.596 0.805 RESID 33 (Q): H 7.482 7.482 7.623 -0.141 RESID 34 (N): N 113.176 113.176 116.532 -3.356 RESID 34 (N): HA 4.441 4.441 4.322 0.119 RESID 34 (N): C 174.477 174.477 173.113 1.364 RESID 34 (N): CA 54.625 54.625 53.796 0.829 RESID 34 (N): CB 36.774 36.774 36.816 -0.042 RESID 34 (N): H 8.053 8.053 7.825 0.228 RESID 35 (C): N 115.883 115.883 115.692 0.191 RESID 35 (C): HA 5.286 5.286 5.056 0.230 RESID 35 (C): C 174.469 174.469 176.222 -1.753 RESID 35 (C): CA 55.882 55.882 57.781 -1.899 RESID 35 (C): CB 46.807 46.807 30.319 16.488 RESID 35 (C): H 8.207 8.207 8.141 0.066 RESID 36 (G): N 109.186 109.186 111.997 -2.811 RESID 36 (G): C 173.089 173.089 174.387 -1.298 RESID 36 (G): CA 46.750 46.750 47.157 -0.407 RESID 36 (G): H 8.323 8.323 8.933 -0.610 RESID 37 (T): N 111.632 111.632 112.871 -1.239 RESID 37 (T): HA 4.488 4.488 4.559 -0.071 RESID 37 (T): C 171.669 171.669 172.461 -0.792 RESID 37 (T): CA 60.637 60.637 61.205 -0.568 RESID 37 (T): CB 68.679 68.679 70.169 -1.490 RESID 37 (T): H 7.840 7.840 8.224 -0.384 RESID 38 (G): N 107.766 107.766 108.505 -0.739 RESID 38 (G): C 171.421 171.421 172.395 -0.974 RESID 38 (G): CA 46.735 46.735 45.398 1.337 RESID 38 (G): H 7.900 7.900 8.315 -0.415 RESID 39 (H): N 114.736 114.736 119.141 -4.405 RESID 39 (H): HA 4.984 4.984 4.984 -0.000 RESID 39 (H): C 172.300 172.300 173.104 -0.804 RESID 39 (H): CA 55.280 55.280 54.157 1.123 RESID 39 (H): CB 32.062 32.062 32.435 -0.373 RESID 39 (H): H 8.556 8.556 8.947 -0.391 RESID 40 (C): N 120.829 120.829 121.332 -0.503 RESID 40 (C): HA 5.548 5.548 5.050 0.498 RESID 40 (C): C 175.262 175.262 174.555 0.707 RESID 40 (C): CA 53.750 53.750 59.097 -5.347 RESID 40 (C): CB 40.792 40.792 26.374 14.418 RESID 40 (C): H 9.171 9.171 9.052 0.119 RESID 41 (E): N 121.498 121.498 124.643 -3.145 RESID 41 (E): HA 4.736 4.736 4.766 -0.030 RESID 41 (E): C 174.513 174.513 174.907 -0.394 RESID 41 (E): CA 55.025 55.025 54.659 0.366 RESID 41 (E): CB 34.294 34.294 33.911 0.383 RESID 41 (E): H 9.526 9.526 9.309 0.217 RESID 42 (R): N 123.685 123.685 124.479 -0.794 RESID 42 (R): HA 4.695 4.695 4.708 -0.013 RESID 42 (R): C 175.923 175.923 175.925 -0.002 RESID 42 (R): CA 56.011 56.011 56.183 -0.172 RESID 42 (R): CB 30.394 30.394 31.001 -0.607 RESID 42 (R): H 9.092 9.092 8.732 0.360 RESID 43 (R): N 124.944 124.944 125.109 -0.165 RESID 43 (R): HA 4.756 4.756 4.556 0.200 RESID 43 (R): C 177.302 177.302 176.606 0.696 RESID 43 (R): CA 55.066 55.066 53.927 1.139 RESID 43 (R): CB 31.982 31.982 30.807 1.175 RESID 43 (R): H 8.327 8.327 8.961 -0.634 RESID 44 (G): N 118.484 118.484 114.977 3.507 RESID 44 (G): C 175.739 175.739 175.115 0.624 RESID 44 (G): CA 47.205 47.205 45.263 1.942 RESID 44 (G): H 9.479 9.479 9.139 0.340 RESID 45 (G): N 104.870 104.870 104.780 0.090 RESID 45 (G): C 173.882 173.882 174.829 -0.947 RESID 45 (G): CA 44.950 44.950 45.447 -0.497 RESID 45 (G): H 8.602 8.602 8.766 -0.164 RESID 46 (R): N 120.611 120.611 120.899 -0.288 RESID 46 (R): HA 4.951 4.951 4.885 0.066 RESID 46 (R): CA 53.238 53.238 52.435 0.803 RESID 46 (R): CB 31.845 31.845 30.140 1.704 RESID 46 (R): H 7.794 7.794 7.649 0.145 RESID 47 (P): HA 4.485 4.485 4.393 0.092 RESID 47 (P): C 176.600 176.600 176.126 0.474 RESID 47 (P): CA 63.355 63.355 63.089 0.266 RESID 47 (P): CB 32.165 32.165 30.890 1.276 RESID 48 (T): N 125.296 125.296 118.659 6.637 RESID 48 (T): HA 4.546 4.546 4.543 0.003 RESID 48 (T): C 171.198 171.198 173.052 -1.854 RESID 48 (T): CA 63.415 63.415 60.506 2.909 RESID 48 (T): CB 71.932 71.932 72.605 -0.673 RESID 48 (T): H 9.526 9.526 8.745 0.781 RESID 49 (C): N 126.782 126.782 125.567 1.215 RESID 49 (C): HA 4.969 4.969 4.574 0.395 RESID 49 (C): C 172.343 172.343 174.580 -2.237 RESID 49 (C): CA 54.970 54.970 57.648 -2.679 RESID 49 (C): CB 36.652 36.652 25.917 10.735 RESID 49 (C): H 8.551 8.551 8.737 -0.186 RESID 50 (V): N 131.341 131.341 127.184 4.157 RESID 50 (V): HA 4.204 4.204 4.456 -0.252 RESID 50 (V): C 175.783 175.783 174.290 1.493 RESID 50 (V): CA 61.364 61.364 60.569 0.795 RESID 50 (V): CB 32.850 32.850 33.438 -0.588 RESID 50 (V): H 8.834 8.834 8.565 0.269 RESID 51 (C): N 124.963 124.963 126.437 -1.474 RESID 51 (C): HA 5.551 5.551 5.179 0.372 RESID 51 (C): C 175.266 175.266 174.877 0.389 RESID 51 (C): CA 53.045 53.045 58.091 -5.046 RESID 51 (C): CB 37.991 37.991 29.239 8.752 RESID 51 (C): H 8.707 8.707 8.700 0.007 RESID 52 (S): N 115.877 115.877 117.166 -1.289 RESID 52 (S): HA 4.754 4.754 4.727 0.027 RESID 52 (S): C 172.533 172.533 173.451 -0.918 RESID 52 (S): CA 57.703 57.703 57.032 0.671 RESID 52 (S): CB 64.838 64.838 66.123 -1.285 RESID 52 (S): H 8.616 8.616 9.023 -0.407 RESID 53 (R): N 116.612 116.612 117.697 -1.085 RESID 53 (R): HA 4.016 4.016 3.919 0.097 RESID 53 (R): C 177.808 177.808 175.207 2.601 RESID 53 (R): CA 57.008 57.008 56.819 0.189 RESID 53 (R): CB 27.539 27.539 27.715 -0.176 RESID 53 (R): H 8.847 8.847 8.809 0.038 RESID 54 (C): N 119.474 119.474 115.307 4.167 RESID 54 (C): HA 4.999 4.999 5.414 -0.415 RESID 54 (C): C 175.666 175.666 176.524 -0.858 RESID 54 (C): CA 56.833 56.833 58.747 -1.914 RESID 54 (C): CB 43.446 43.446 29.680 13.766 RESID 54 (C): H 8.785 8.785 8.031 0.754 RESID 55 (G): N 110.933 110.933 114.076 -3.143 RESID 55 (G): C 174.020 174.020 174.028 -0.008 RESID 55 (G): CA 45.636 45.636 46.246 -0.610 RESID 55 (G): H 8.615 8.615 8.372 0.243 RESID 56 (N): N 118.995 118.995 124.032 -5.037 RESID 56 (N): HA 4.803 4.803 4.888 -0.085 RESID 56 (N): C 176.160 176.160 175.318 0.842 RESID 56 (N): CA 53.236 53.236 52.683 0.553 RESID 56 (N): CB 38.960 38.960 39.013 -0.053 RESID 56 (N): H 8.587 8.587 8.253 0.334 RESID 57 (G): N 109.741 109.741 110.990 -1.249 RESID 57 (G): C 174.914 174.914 175.088 -0.174 RESID 57 (G): CA 45.570 45.570 45.179 0.391 RESID 57 (G): H 8.584 8.584 8.590 -0.006 RESID 58 (G): N 108.896 108.896 110.493 -1.597 RESID 58 (G): C 174.748 174.748 174.151 0.597 RESID 58 (G): CA 45.510 45.510 44.788 0.722 RESID 58 (G): H 8.370 8.370 8.172 0.198 RESID 59 (G): N 108.706 108.706 112.091 -3.385 RESID 59 (G): C 173.892 173.892 172.902 0.990 RESID 59 (G): CA 45.175 45.175 44.633 0.542 RESID 59 (G): H 8.250 8.250 8.176 0.074 RESID 60 (E): N 120.238 120.238 119.594 0.644 RESID 60 (E): HA 4.272 4.272 4.097 0.175 RESID 60 (E): C 175.992 175.992 174.715 1.277 RESID 60 (E): CA 56.363 56.363 54.832 1.531 RESID 60 (E): CB 30.385 30.385 30.703 -0.318 RESID 60 (E): H 8.246 8.246 8.116 0.130 RESID 61 (W): N 123.067 123.067 122.430 0.637 RESID 61 (W): HA 5.005 5.005 4.948 0.057 RESID 61 (W): CA 54.905 54.905 54.681 0.223 RESID 61 (W): CB 29.281 29.281 29.858 -0.577 RESID 61 (W): H 8.330 8.330 8.014 0.316 RESID 62 (P): HA 4.534 4.534 4.298 0.236 RESID 62 (P): C 176.634 176.634 176.643 -0.009 RESID 62 (P): CA 63.352 63.352 64.936 -1.584 RESID 62 (P): CB 32.170 32.170 32.391 -0.221 RESID 63 (N): N 118.290 118.290 115.573 2.717 RESID 63 (N): HA 4.732 4.732 4.850 -0.118 RESID 63 (N): C 174.777 174.777 173.376 1.401 RESID 63 (N): CA 53.081 53.081 52.861 0.220 RESID 63 (N): CB 38.965 38.965 39.667 -0.702 RESID 63 (N): H 8.446 8.446 8.060 0.386 RESID 64 (L): N 123.853 123.853 120.983 2.870 RESID 64 (L): HA 4.695 4.695 4.101 0.594 RESID 64 (L): CA 53.262 53.262 54.379 -1.117 RESID 64 (L): CB 42.119 42.119 41.136 0.983 RESID 64 (L): H 8.197 8.197 7.948 0.249 RESID 65 (P): HA 4.495 4.495 4.524 -0.029 RESID 65 (P): C 177.023 177.023 176.142 0.881 RESID 65 (P): CA 63.232 63.232 62.798 0.434 RESID 65 (P): CB 31.994 31.994 32.008 -0.014 RESID 66 (S): N 116.096 116.096 115.803 0.293 RESID 66 (S): HA 4.471 4.471 4.679 -0.208 RESID 66 (S): C 174.769 174.769 174.251 0.518 RESID 66 (S): CA 58.393 58.393 57.222 1.171 RESID 66 (S): CB 63.882 63.882 65.229 -1.347 RESID 66 (S): H 8.434 8.434 8.053 0.381 RESID 67 (R): N 123.537 123.537 120.748 2.789 RESID 67 (R): HA 4.457 4.457 4.567 -0.110 RESID 67 (R): C 175.819 175.819 176.191 -0.372 RESID 67 (R): CA 56.099 56.099 56.434 -0.335 RESID 67 (R): CB 30.879 30.879 30.398 0.482 RESID 67 (R): H 8.476 8.476 8.693 -0.217 N HA C CA CB H RESID 3 (A): 3.161 -0.235 -0.779 1.056 0.011 0.387 RESID 4 (L): 3.686 0.254 0.163 -1.357 1.598 0.054 RESID 5 (D): -0.504 -0.235 0.444 -0.197 -0.122 0.086 RESID 6 (F): 3.125 0.290 0.861 0.366 0.033 0.172 RESID 7 (T): 1.826 0.178 2.705 4.148 -0.448 0.785 RESID 8 (S): 7.141 -0.338 0.082 2.413 -0.168 1.167 RESID 9 (C): -4.255 0.034 -1.434 -0.883 16.499 0.267 RESID 10 (A): -1.602 -0.228 0.661 1.599 0.849 -0.653 RESID 11 (R): -3.811 0.351 -0.619 -1.141 0.915 1.165 RESID 12 (M): 0.056 -0.467 -1.085 1.793 -0.156 0.446 RESID 13 (N): 0.592 0.218 0.561 -0.364 0.194 0.945 RESID 14 (D): 2.998 0.123 1.033 0.344 -1.743 0.177 RESID 15 (G): 0.311 ----- -0.816 -0.003 ----- 0.456 RESID 16 (A): 1.022 0.147 2.079 0.513 -0.453 0.401 RESID 17 (L): 0.000 0.118 0.256 0.439 0.451 0.461 RESID 18 (G): 0.783 ----- -0.177 0.650 ----- -0.033 RESID 19 (A): -3.083 0.120 1.469 1.198 -0.107 -0.474 RESID 20 (K): -0.367 -0.250 0.743 1.056 0.545 -0.018 RESID 21 (V): 2.399 0.241 1.343 -0.452 0.491 0.263 RESID 22 (A): 1.438 0.223 -1.263 -0.665 0.747 0.260 RESID 23 (Q): -1.475 -0.010 0.236 0.823 0.109 -0.398 RESID 24 (A): -2.837 0.146 1.087 0.376 0.039 -0.377 RESID 25 (A): 1.929 0.165 1.317 0.066 -0.081 0.237 RESID 26 (C): 0.137 0.521 -1.046 -6.214 10.375 0.759 RESID 27 (I): -0.397 -0.223 0.417 1.012 0.324 -0.094 RESID 28 (S): -1.067 -0.105 -0.137 0.478 -0.361 -0.091 RESID 29 (S): -0.776 0.116 1.659 -0.483 0.209 0.615 RESID 30 (C): -1.211 0.238 0.146 -3.941 10.225 0.554 RESID 31 (K): 3.695 0.106 1.826 0.481 -0.415 0.468 RESID 32 (F): 1.365 0.256 0.363 -0.331 -0.821 -0.290 RESID 33 (Q): 0.100 0.084 -1.597 0.449 0.805 -0.141 RESID 34 (N): -3.356 0.119 1.364 0.829 -0.042 0.228 RESID 35 (C): 0.191 0.230 -1.753 -1.899 16.488 0.066 RESID 36 (G): -2.811 ----- -1.298 -0.407 ----- -0.610 RESID 37 (T): -1.239 -0.071 -0.792 -0.568 -1.490 -0.384 RESID 38 (G): -0.739 ----- -0.974 1.337 ----- -0.415 RESID 39 (H): -4.405 -0.000 -0.804 1.123 -0.373 -0.391 RESID 40 (C): -0.503 0.498 0.707 -5.347 14.418 0.119 RESID 41 (E): -3.145 -0.030 -0.394 0.366 0.383 0.217 RESID 42 (R): -0.794 -0.013 -0.002 -0.172 -0.607 0.360 RESID 43 (R): -0.165 0.200 0.696 1.139 1.175 -0.634 RESID 44 (G): 3.507 ----- 0.624 1.942 ----- 0.340 RESID 45 (G): 0.090 ----- -0.947 -0.497 ----- -0.164 RESID 46 (R): -0.288 0.066 ----- 0.803 1.704 0.145 RESID 47 (P): ----- 0.092 0.474 0.266 1.276 ----- RESID 48 (T): 6.637 0.003 -1.854 2.909 -0.673 0.781 RESID 49 (C): 1.215 0.395 -2.237 -2.679 10.735 -0.186 RESID 50 (V): 4.157 -0.252 1.493 0.795 -0.588 0.269 RESID 51 (C): -1.474 0.372 0.389 -5.046 8.752 0.007 RESID 52 (S): -1.289 0.027 -0.918 0.671 -1.285 -0.407 RESID 53 (R): -1.085 0.097 2.601 0.189 -0.176 0.038 RESID 54 (C): 4.167 -0.415 -0.858 -1.914 13.766 0.754 RESID 55 (G): -3.143 ----- -0.008 -0.610 ----- 0.243 RESID 56 (N): -5.037 -0.085 0.842 0.553 -0.053 0.334 RESID 57 (G): -1.249 ----- -0.174 0.391 ----- -0.006 RESID 58 (G): -1.597 ----- 0.597 0.722 ----- 0.198 RESID 59 (G): -3.385 ----- 0.990 0.542 ----- 0.074 RESID 60 (E): 0.644 0.175 1.277 1.531 -0.318 0.130 RESID 61 (W): 0.637 0.057 ----- 0.223 -0.577 0.316 RESID 62 (P): ----- 0.236 -0.009 -1.584 -0.221 ----- RESID 63 (N): 2.717 -0.118 1.401 0.220 -0.702 0.386 RESID 64 (L): 2.870 0.594 ----- -1.117 0.983 0.249 RESID 65 (P): ----- -0.029 0.881 0.434 -0.014 ----- RESID 66 (S): 0.293 -0.208 0.518 1.171 -1.347 0.381 RESID 67 (R): 2.789 -0.110 -0.372 -0.335 0.482 -0.217 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 63 Average Difference: -0.111 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 76 Average Difference: -0.104 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 63 Average Difference: -0.189 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 66 Average Difference: 0.001 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 4.952 ppm Count: 56 Average Difference: -1.832 +/- 4.642 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 63 Average Difference: -0.163 +/- 0.411 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 118.530 -2.582 RESID 2 (S): HA 4.612 4.612 4.869 -0.257 RESID 2 (S): C 173.852 173.852 173.645 0.207 RESID 2 (S): CA 58.197 58.197 58.539 -0.342 RESID 2 (S): CB 64.529 64.529 63.021 1.508 RESID 2 (S): H 8.666 8.666 8.490 0.176 RESID 3 (A): N 126.294 126.294 128.422 -2.128 RESID 3 (A): HA 4.442 4.442 4.629 -0.187 RESID 3 (A): C 176.714 176.714 177.407 -0.693 RESID 3 (A): CA 52.473 52.473 52.107 0.366 RESID 3 (A): CB 19.661 19.661 20.153 -0.492 RESID 3 (A): H 8.433 8.433 8.417 0.016 RESID 4 (L): N 121.327 121.327 120.675 0.652 RESID 4 (L): HA 4.567 4.567 4.490 0.077 RESID 4 (L): C 176.271 176.271 176.410 -0.139 RESID 4 (L): CA 54.564 54.564 55.589 -1.025 RESID 4 (L): CB 43.766 43.766 42.183 1.583 RESID 4 (L): H 8.165 8.165 8.483 -0.318 RESID 5 (D): N 119.103 119.103 118.996 0.107 RESID 5 (D): HA 4.621 4.621 4.710 -0.089 RESID 5 (D): C 176.301 176.301 175.426 0.875 RESID 5 (D): CA 53.098 53.098 53.288 -0.190 RESID 5 (D): CB 42.169 42.169 42.388 -0.219 RESID 5 (D): H 8.097 8.097 8.142 -0.045 RESID 6 (F): N 123.716 123.716 118.498 5.218 RESID 6 (F): HA 5.139 5.139 4.692 0.447 RESID 6 (F): C 176.266 176.266 174.877 1.389 RESID 6 (F): CA 57.768 57.768 57.403 0.365 RESID 6 (F): CB 39.425 39.425 39.476 -0.051 RESID 6 (F): H 8.841 8.841 8.057 0.784 RESID 7 (T): N 114.338 114.338 113.980 0.358 RESID 7 (T): HA 4.590 4.590 4.463 0.127 RESID 7 (T): C 177.294 177.294 175.565 1.729 RESID 7 (T): CA 63.423 63.423 59.736 3.687 RESID 7 (T): CB 70.175 70.175 70.124 0.051 RESID 7 (T): H 8.809 8.809 7.005 1.804 RESID 8 (S): N 122.221 122.221 121.942 0.279 RESID 8 (S): HA 4.158 4.158 4.217 -0.059 RESID 8 (S): C 175.146 175.146 174.726 0.420 RESID 8 (S): CA 62.906 62.906 61.376 1.530 RESID 8 (S): CB 62.807 62.807 63.297 -0.490 RESID 8 (S): H 9.657 9.657 8.890 0.767 RESID 9 (C): N 113.381 113.381 118.112 -4.731 RESID 9 (C): HA 4.748 4.748 4.640 0.108 RESID 9 (C): C 174.389 174.389 176.242 -1.853 RESID 9 (C): CA 57.155 57.155 57.833 -0.678 RESID 9 (C): CB 41.841 41.841 25.086 16.755 RESID 9 (C): H 8.694 8.694 7.613 1.081 RESID 10 (A): N 123.467 123.467 124.463 -0.996 RESID 10 (A): HA 3.934 3.934 3.935 -0.001 RESID 10 (A): C 179.432 179.432 178.627 0.805 RESID 10 (A): CA 56.491 56.491 55.280 1.211 RESID 10 (A): CB 19.361 19.361 18.381 0.980 RESID 10 (A): H 7.344 7.344 7.898 -0.554 RESID 11 (R): N 114.563 114.563 117.575 -3.012 RESID 11 (R): HA 4.425 4.425 4.072 0.353 RESID 11 (R): C 177.471 177.471 178.074 -0.603 RESID 11 (R): CA 56.619 56.619 57.592 -0.973 RESID 11 (R): CB 29.728 29.728 28.941 0.787 RESID 11 (R): H 9.161 9.161 8.320 0.841 RESID 12 (M): N 115.606 115.606 116.095 -0.489 RESID 12 (M): HA 3.819 3.819 4.259 -0.440 RESID 12 (M): C 175.125 175.125 176.145 -1.020 RESID 12 (M): CA 59.617 59.617 58.006 1.611 RESID 12 (M): CB 32.017 32.017 32.220 -0.203 RESID 12 (M): H 7.976 7.976 7.592 0.384 RESID 13 (N): N 117.664 117.664 117.157 0.507 RESID 13 (N): HA 5.102 5.102 4.876 0.226 RESID 13 (N): C 175.540 175.540 174.956 0.584 RESID 13 (N): CA 53.516 53.516 53.960 -0.444 RESID 13 (N): CB 39.326 39.326 38.896 0.430 RESID 13 (N): H 8.714 8.714 7.749 0.965 RESID 14 (D): N 123.427 123.427 120.440 2.987 RESID 14 (D): HA 4.894 4.894 4.768 0.126 RESID 14 (D): C 176.553 176.553 175.546 1.007 RESID 14 (D): CA 53.211 53.211 52.649 0.562 RESID 14 (D): CB 39.655 39.655 41.566 -1.911 RESID 14 (D): H 8.057 8.057 7.826 0.231 RESID 15 (G): N 108.142 108.142 107.873 0.269 RESID 15 (G): C 173.718 173.718 174.348 -0.630 RESID 15 (G): CA 44.536 44.536 44.489 0.047 RESID 15 (G): H 7.833 7.833 7.362 0.471 RESID 16 (A): N 124.207 124.207 123.344 0.863 RESID 16 (A): HA 4.201 4.201 4.044 0.157 RESID 16 (A): C 181.227 181.227 179.082 2.145 RESID 16 (A): CA 55.357 55.357 54.931 0.425 RESID 16 (A): CB 18.438 18.438 18.890 -0.452 RESID 16 (A): H 8.706 8.706 8.295 0.411 RESID 17 (L): N 118.708 118.708 118.864 -0.156 RESID 17 (L): HA 4.273 4.273 4.142 0.131 RESID 17 (L): C 179.193 179.193 178.996 0.197 RESID 17 (L): CA 57.614 57.614 57.244 0.370 RESID 17 (L): CB 41.410 41.410 40.927 0.483 RESID 17 (L): H 8.696 8.696 8.251 0.445 RESID 18 (G): N 107.929 107.929 107.127 0.802 RESID 18 (G): C 175.408 175.408 175.573 -0.165 RESID 18 (G): CA 47.877 47.877 47.185 0.692 RESID 18 (G): H 7.612 7.612 7.779 -0.167 RESID 19 (A): N 121.305 121.305 124.592 -3.287 RESID 19 (A): HA 4.026 4.026 3.876 0.150 RESID 19 (A): C 180.791 180.791 179.386 1.405 RESID 19 (A): CA 56.169 56.169 55.007 1.162 RESID 19 (A): CB 18.220 18.220 18.328 -0.107 RESID 19 (A): H 7.974 7.974 8.604 -0.630 RESID 20 (K): N 119.157 119.157 119.337 -0.180 RESID 20 (K): HA 4.199 4.199 4.349 -0.150 RESID 20 (K): C 179.882 179.882 178.987 0.895 RESID 20 (K): CA 59.545 59.545 58.728 0.816 RESID 20 (K): CB 32.808 32.808 32.221 0.587 RESID 20 (K): H 7.584 7.584 7.776 -0.192 RESID 21 (V): N 122.484 122.484 119.950 2.534 RESID 21 (V): HA 3.800 3.800 3.582 0.218 RESID 21 (V): C 178.980 178.980 177.795 1.185 RESID 21 (V): CA 66.162 66.162 66.584 -0.422 RESID 21 (V): CB 32.062 32.062 31.316 0.746 RESID 21 (V): H 8.472 8.472 8.125 0.347 RESID 22 (A): N 124.043 124.043 122.683 1.360 RESID 22 (A): HA 4.452 4.452 4.247 0.205 RESID 22 (A): C 178.351 178.351 179.683 -1.332 RESID 22 (A): CA 54.379 54.379 55.093 -0.714 RESID 22 (A): CB 19.355 19.355 18.582 0.773 RESID 22 (A): H 8.750 8.750 8.532 0.218 RESID 23 (Q): N 117.277 117.277 118.850 -1.573 RESID 23 (Q): HA 4.036 4.036 4.033 0.003 RESID 23 (Q): C 178.377 178.377 178.140 0.237 RESID 23 (Q): CA 59.385 59.385 58.507 0.878 RESID 23 (Q): CB 28.577 28.577 28.475 0.102 RESID 23 (Q): H 7.950 7.950 8.299 -0.349 RESID 24 (A): N 119.981 119.981 122.773 -2.792 RESID 24 (A): HA 4.163 4.163 3.991 0.172 RESID 24 (A): C 180.653 180.653 179.585 1.068 RESID 24 (A): CA 55.228 55.228 54.827 0.401 RESID 24 (A): CB 18.011 18.011 17.944 0.067 RESID 24 (A): H 7.833 7.833 8.499 -0.666 RESID 25 (A): N 122.799 122.799 121.416 1.383 RESID 25 (A): HA 4.227 4.227 4.049 0.178 RESID 25 (A): C 180.617 180.617 178.942 1.675 RESID 25 (A): CA 55.126 55.126 55.343 -0.216 RESID 25 (A): CB 18.105 18.105 18.123 -0.018 RESID 25 (A): H 8.459 8.459 8.384 0.075 RESID 26 (C): N 118.932 118.932 118.790 0.142 RESID 26 (C): HA 4.713 4.713 4.230 0.483 RESID 26 (C): C 175.945 175.945 177.098 -1.153 RESID 26 (C): CA 55.572 55.572 62.019 -6.447 RESID 26 (C): CB 36.331 36.331 25.878 10.453 RESID 26 (C): H 8.691 8.691 7.920 0.771 RESID 27 (I): N 120.719 120.719 120.779 -0.060 RESID 27 (I): HA 3.333 3.333 3.546 -0.213 RESID 27 (I): C 178.580 178.580 177.847 0.733 RESID 27 (I): CA 67.141 67.141 66.090 1.051 RESID 27 (I): CB 37.993 37.993 37.659 0.334 RESID 27 (I): H 8.617 8.617 8.784 -0.167 RESID 28 (S): N 113.943 113.943 115.809 -1.866 RESID 28 (S): HA 4.024 4.024 3.802 0.222 RESID 28 (S): C 176.950 176.950 176.877 0.073 RESID 28 (S): CA 62.789 62.789 62.234 0.555 RESID 28 (S): CB 62.250 62.250 62.360 -0.110 RESID 28 (S): H 7.979 7.979 8.188 -0.209 RESID 29 (S): N 117.700 117.700 119.321 -1.621 RESID 29 (S): HA 4.368 4.368 4.484 -0.116 RESID 29 (S): C 178.416 178.416 176.873 1.543 RESID 29 (S): CA 61.091 61.091 61.985 -0.894 RESID 29 (S): CB 63.329 63.329 63.002 0.327 RESID 29 (S): H 8.398 8.398 7.799 0.599 RESID 30 (C): N 120.023 120.023 121.691 -1.668 RESID 30 (C): HA 4.446 4.446 4.200 0.246 RESID 30 (C): C 177.681 177.681 177.210 0.471 RESID 30 (C): CA 58.035 58.035 62.134 -4.099 RESID 30 (C): CB 36.392 36.392 26.130 10.262 RESID 30 (C): H 8.847 8.847 8.174 0.673 RESID 31 (K): N 124.288 124.288 120.812 3.476 RESID 31 (K): HA 4.538 4.538 4.307 0.231 RESID 31 (K): C 181.518 181.518 179.642 1.876 RESID 31 (K): CA 59.789 59.789 59.210 0.579 RESID 31 (K): CB 31.860 31.860 32.051 -0.191 RESID 31 (K): H 8.640 8.640 8.148 0.492 RESID 32 (F): N 121.183 121.183 118.473 2.710 RESID 32 (F): HA 4.513 4.513 4.287 0.226 RESID 32 (F): C 176.834 176.834 176.988 -0.154 RESID 32 (F): CA 60.721 60.721 60.609 0.112 RESID 32 (F): CB 38.682 38.682 38.643 0.039 RESID 32 (F): H 8.033 8.033 8.116 -0.083 RESID 33 (Q): N 116.602 116.602 116.434 0.168 RESID 33 (Q): HA 4.450 4.450 4.411 0.039 RESID 33 (Q): C 174.236 174.236 176.057 -1.821 RESID 33 (Q): CA 55.176 55.176 54.797 0.379 RESID 33 (Q): CB 29.401 29.401 28.626 0.775 RESID 33 (Q): H 7.482 7.482 7.607 -0.125 RESID 34 (N): N 113.176 113.176 116.036 -2.860 RESID 34 (N): HA 4.441 4.441 4.380 0.061 RESID 34 (N): C 174.477 174.477 173.541 0.936 RESID 34 (N): CA 54.625 54.625 53.918 0.707 RESID 34 (N): CB 36.774 36.774 37.150 -0.376 RESID 34 (N): H 8.053 8.053 7.841 0.212 RESID 35 (C): N 115.883 115.883 116.098 -0.215 RESID 35 (C): HA 5.286 5.286 4.662 0.624 RESID 35 (C): C 174.469 174.469 176.299 -1.830 RESID 35 (C): CA 55.882 55.882 58.484 -2.602 RESID 35 (C): CB 46.807 46.807 29.527 17.280 RESID 35 (C): H 8.207 8.207 8.129 0.078 RESID 36 (G): N 109.186 109.186 111.879 -2.693 RESID 36 (G): C 173.089 173.089 174.169 -1.080 RESID 36 (G): CA 46.750 46.750 47.233 -0.483 RESID 36 (G): H 8.323 8.323 8.906 -0.583 RESID 37 (T): N 111.632 111.632 112.120 -0.488 RESID 37 (T): HA 4.488 4.488 4.488 0.000 RESID 37 (T): C 171.669 171.669 172.648 -0.979 RESID 37 (T): CA 60.637 60.637 61.057 -0.420 RESID 37 (T): CB 68.679 68.679 70.501 -1.823 RESID 37 (T): H 7.840 7.840 8.044 -0.204 RESID 38 (G): N 107.766 107.766 107.901 -0.135 RESID 38 (G): C 171.421 171.421 172.457 -1.036 RESID 38 (G): CA 46.735 46.735 45.401 1.334 RESID 38 (G): H 7.900 7.900 8.258 -0.358 RESID 39 (H): N 114.736 114.736 118.518 -3.782 RESID 39 (H): HA 4.984 4.984 4.969 0.015 RESID 39 (H): C 172.300 172.300 173.189 -0.889 RESID 39 (H): CA 55.280 55.280 54.119 1.161 RESID 39 (H): CB 32.062 32.062 32.282 -0.220 RESID 39 (H): H 8.556 8.556 8.975 -0.419 RESID 40 (C): N 120.829 120.829 122.079 -1.250 RESID 40 (C): HA 5.548 5.548 5.057 0.491 RESID 40 (C): C 175.262 175.262 174.836 0.426 RESID 40 (C): CA 53.750 53.750 59.471 -5.721 RESID 40 (C): CB 40.792 40.792 26.286 14.506 RESID 40 (C): H 9.171 9.171 8.958 0.213 RESID 41 (E): N 121.498 121.498 125.330 -3.832 RESID 41 (E): HA 4.736 4.736 4.728 0.008 RESID 41 (E): C 174.513 174.513 175.186 -0.673 RESID 41 (E): CA 55.025 55.025 54.429 0.596 RESID 41 (E): CB 34.294 34.294 33.941 0.353 RESID 41 (E): H 9.526 9.526 9.377 0.149 RESID 42 (R): N 123.685 123.685 126.073 -2.388 RESID 42 (R): HA 4.695 4.695 4.690 0.005 RESID 42 (R): C 175.923 175.923 175.700 0.223 RESID 42 (R): CA 56.011 56.011 56.058 -0.047 RESID 42 (R): CB 30.394 30.394 30.794 -0.400 RESID 42 (R): H 9.092 9.092 8.732 0.360 RESID 43 (R): N 124.944 124.944 125.028 -0.084 RESID 43 (R): HA 4.756 4.756 4.502 0.254 RESID 43 (R): C 177.302 177.302 176.669 0.633 RESID 43 (R): CA 55.066 55.066 53.321 1.745 RESID 43 (R): CB 31.982 31.982 29.097 2.885 RESID 43 (R): H 8.327 8.327 9.042 -0.715 RESID 44 (G): N 118.484 118.484 114.818 3.666 RESID 44 (G): C 175.739 175.739 175.200 0.539 RESID 44 (G): CA 47.205 47.205 45.452 1.753 RESID 44 (G): H 9.479 9.479 8.994 0.485 RESID 45 (G): N 104.870 104.870 105.635 -0.765 RESID 45 (G): C 173.882 173.882 174.712 -0.830 RESID 45 (G): CA 44.950 44.950 45.279 -0.328 RESID 45 (G): H 8.602 8.602 8.731 -0.129 RESID 46 (R): N 120.611 120.611 121.911 -1.300 RESID 46 (R): HA 4.951 4.951 4.910 0.041 RESID 46 (R): CA 53.238 53.238 52.260 0.978 RESID 46 (R): CB 31.845 31.845 29.455 2.390 RESID 46 (R): H 7.794 7.794 7.527 0.267 RESID 47 (P): HA 4.485 4.485 4.513 -0.028 RESID 47 (P): C 176.600 176.600 176.470 0.130 RESID 47 (P): CA 63.355 63.355 63.144 0.211 RESID 47 (P): CB 32.165 32.165 31.881 0.284 RESID 48 (T): N 125.296 125.296 119.314 5.982 RESID 48 (T): HA 4.546 4.546 4.652 -0.106 RESID 48 (T): C 171.198 171.198 173.058 -1.860 RESID 48 (T): CA 63.415 63.415 60.690 2.725 RESID 48 (T): CB 71.932 71.932 72.878 -0.946 RESID 48 (T): H 9.526 9.526 8.787 0.739 RESID 49 (C): N 126.782 126.782 125.389 1.393 RESID 49 (C): HA 4.969 4.969 4.694 0.275 RESID 49 (C): C 172.343 172.343 174.175 -1.832 RESID 49 (C): CA 54.970 54.970 58.060 -3.091 RESID 49 (C): CB 36.652 36.652 26.204 10.448 RESID 49 (C): H 8.551 8.551 8.883 -0.332 RESID 50 (V): N 131.341 131.341 126.994 4.347 RESID 50 (V): HA 4.204 4.204 4.529 -0.325 RESID 50 (V): C 175.783 175.783 174.239 1.544 RESID 50 (V): CA 61.364 61.364 60.197 1.167 RESID 50 (V): CB 32.850 32.850 34.396 -1.546 RESID 50 (V): H 8.834 8.834 8.579 0.255 RESID 51 (C): N 124.963 124.963 126.465 -1.502 RESID 51 (C): HA 5.551 5.551 4.933 0.618 RESID 51 (C): C 175.266 175.266 174.907 0.359 RESID 51 (C): CA 53.045 53.045 58.713 -5.668 RESID 51 (C): CB 37.991 37.991 27.907 10.084 RESID 51 (C): H 8.707 8.707 8.698 0.009 RESID 52 (S): N 115.877 115.877 117.910 -2.033 RESID 52 (S): HA 4.754 4.754 4.736 0.018 RESID 52 (S): C 172.533 172.533 173.472 -0.939 RESID 52 (S): CA 57.703 57.703 57.123 0.580 RESID 52 (S): CB 64.838 64.838 66.258 -1.420 RESID 52 (S): H 8.616 8.616 8.874 -0.258 RESID 53 (R): N 116.612 116.612 117.950 -1.338 RESID 53 (R): HA 4.016 4.016 3.983 0.033 RESID 53 (R): C 177.808 177.808 175.041 2.767 RESID 53 (R): CA 57.008 57.008 56.798 0.210 RESID 53 (R): CB 27.539 27.539 27.631 -0.092 RESID 53 (R): H 8.847 8.847 8.837 0.010 RESID 54 (C): N 119.474 119.474 116.554 2.920 RESID 54 (C): HA 4.999 4.999 4.769 0.230 RESID 54 (C): C 175.666 175.666 175.559 0.107 RESID 54 (C): CA 56.833 56.833 57.356 -0.523 RESID 54 (C): CB 43.446 43.446 30.048 13.398 RESID 54 (C): H 8.785 8.785 8.054 0.731 RESID 55 (G): N 110.933 110.933 109.859 1.074 RESID 55 (G): C 174.020 174.020 173.376 0.644 RESID 55 (G): CA 45.636 45.636 45.950 -0.314 RESID 55 (G): H 8.615 8.615 8.508 0.107 RESID 56 (N): N 118.995 118.995 121.762 -2.767 RESID 56 (N): HA 4.803 4.803 4.751 0.052 RESID 56 (N): C 176.160 176.160 175.897 0.263 RESID 56 (N): CA 53.236 53.236 52.569 0.667 RESID 56 (N): CB 38.960 38.960 39.525 -0.565 RESID 56 (N): H 8.587 8.587 8.216 0.371 RESID 57 (G): N 109.741 109.741 113.705 -3.964 RESID 57 (G): C 174.914 174.914 173.587 1.327 RESID 57 (G): CA 45.570 45.570 45.204 0.366 RESID 57 (G): H 8.584 8.584 8.549 0.035 RESID 58 (G): N 108.896 108.896 107.909 0.987 RESID 58 (G): C 174.748 174.748 173.789 0.959 RESID 58 (G): CA 45.510 45.510 44.621 0.889 RESID 58 (G): H 8.370 8.370 7.987 0.383 RESID 59 (G): N 108.706 108.706 109.982 -1.276 RESID 59 (G): C 173.892 173.892 173.335 0.557 RESID 59 (G): CA 45.175 45.175 44.547 0.628 RESID 59 (G): H 8.250 8.250 8.037 0.213 RESID 60 (E): N 120.238 120.238 121.296 -1.058 RESID 60 (E): HA 4.272 4.272 3.995 0.277 RESID 60 (E): C 175.992 175.992 175.919 0.073 RESID 60 (E): CA 56.363 56.363 55.498 0.865 RESID 60 (E): CB 30.385 30.385 29.411 0.974 RESID 60 (E): H 8.246 8.246 7.678 0.568 RESID 61 (W): N 123.067 123.067 127.419 -4.352 RESID 61 (W): HA 5.005 5.005 5.050 -0.045 RESID 61 (W): CA 54.905 54.905 54.097 0.808 RESID 61 (W): CB 29.281 29.281 29.173 0.108 RESID 61 (W): H 8.330 8.330 8.378 -0.048 RESID 62 (P): HA 4.534 4.534 4.327 0.207 RESID 62 (P): C 176.634 176.634 177.339 -0.705 RESID 62 (P): CA 63.352 63.352 64.749 -1.397 RESID 62 (P): CB 32.170 32.170 32.149 0.021 RESID 63 (N): N 118.290 118.290 116.677 1.613 RESID 63 (N): HA 4.732 4.732 4.612 0.120 RESID 63 (N): C 174.777 174.777 174.346 0.431 RESID 63 (N): CA 53.081 53.081 53.000 0.081 RESID 63 (N): CB 38.965 38.965 38.419 0.546 RESID 63 (N): H 8.446 8.446 8.533 -0.087 RESID 64 (L): N 123.853 123.853 120.249 3.604 RESID 64 (L): HA 4.695 4.695 4.121 0.574 RESID 64 (L): CA 53.262 53.262 54.532 -1.270 RESID 64 (L): CB 42.119 42.119 41.511 0.607 RESID 64 (L): H 8.197 8.197 7.893 0.304 RESID 65 (P): HA 4.495 4.495 4.444 0.051 RESID 65 (P): C 177.023 177.023 176.435 0.588 RESID 65 (P): CA 63.232 63.232 62.859 0.373 RESID 65 (P): CB 31.994 31.994 31.301 0.693 RESID 66 (S): N 116.096 116.096 121.651 -5.555 RESID 66 (S): HA 4.471 4.471 4.393 0.078 RESID 66 (S): C 174.769 174.769 173.748 1.021 RESID 66 (S): CA 58.393 58.393 58.372 0.021 RESID 66 (S): CB 63.882 63.882 62.338 1.544 RESID 66 (S): H 8.434 8.434 8.252 0.182 RESID 67 (R): N 123.537 123.537 120.827 2.710 RESID 67 (R): HA 4.457 4.457 4.636 -0.179 RESID 67 (R): C 175.819 175.819 174.287 1.532 RESID 67 (R): CA 56.099 56.099 56.094 0.004 RESID 67 (R): CB 30.879 30.879 32.679 -1.800 RESID 67 (R): H 8.476 8.476 7.643 0.833 N HA C CA CB H RESID 3 (A): -2.128 -0.187 -0.693 0.366 -0.492 0.016 RESID 4 (L): 0.652 0.077 -0.139 -1.025 1.583 -0.318 RESID 5 (D): 0.107 -0.089 0.875 -0.190 -0.219 -0.045 RESID 6 (F): 5.218 0.447 1.389 0.365 -0.051 0.784 RESID 7 (T): 0.358 0.127 1.729 3.687 0.051 1.804 RESID 8 (S): 0.279 -0.059 0.420 1.530 -0.490 0.767 RESID 9 (C): -4.731 0.108 -1.853 -0.678 16.755 1.081 RESID 10 (A): -0.996 -0.001 0.805 1.211 0.980 -0.554 RESID 11 (R): -3.012 0.353 -0.603 -0.973 0.787 0.841 RESID 12 (M): -0.489 -0.440 -1.020 1.611 -0.203 0.384 RESID 13 (N): 0.507 0.226 0.584 -0.444 0.430 0.965 RESID 14 (D): 2.987 0.126 1.007 0.562 -1.911 0.231 RESID 15 (G): 0.269 ----- -0.630 0.047 ----- 0.471 RESID 16 (A): 0.863 0.157 2.145 0.425 -0.452 0.411 RESID 17 (L): -0.156 0.131 0.197 0.370 0.483 0.445 RESID 18 (G): 0.802 ----- -0.165 0.692 ----- -0.167 RESID 19 (A): -3.287 0.150 1.405 1.162 -0.107 -0.630 RESID 20 (K): -0.180 -0.150 0.895 0.816 0.587 -0.192 RESID 21 (V): 2.534 0.218 1.185 -0.422 0.746 0.347 RESID 22 (A): 1.360 0.205 -1.332 -0.714 0.773 0.218 RESID 23 (Q): -1.573 0.003 0.237 0.878 0.102 -0.349 RESID 24 (A): -2.792 0.172 1.068 0.401 0.067 -0.666 RESID 25 (A): 1.383 0.178 1.675 -0.216 -0.018 0.075 RESID 26 (C): 0.142 0.483 -1.153 -6.447 10.453 0.771 RESID 27 (I): -0.060 -0.213 0.733 1.051 0.334 -0.167 RESID 28 (S): -1.866 0.222 0.073 0.555 -0.110 -0.209 RESID 29 (S): -1.621 -0.116 1.543 -0.894 0.327 0.599 RESID 30 (C): -1.668 0.246 0.471 -4.099 10.262 0.673 RESID 31 (K): 3.476 0.231 1.876 0.579 -0.191 0.492 RESID 32 (F): 2.710 0.226 -0.154 0.112 0.039 -0.083 RESID 33 (Q): 0.168 0.039 -1.821 0.379 0.775 -0.125 RESID 34 (N): -2.860 0.061 0.936 0.707 -0.376 0.212 RESID 35 (C): -0.215 0.624 -1.830 -2.602 17.280 0.078 RESID 36 (G): -2.693 ----- -1.080 -0.483 ----- -0.583 RESID 37 (T): -0.488 0.000 -0.979 -0.420 -1.823 -0.204 RESID 38 (G): -0.135 ----- -1.036 1.334 ----- -0.358 RESID 39 (H): -3.782 0.015 -0.889 1.161 -0.220 -0.419 RESID 40 (C): -1.250 0.491 0.426 -5.721 14.506 0.213 RESID 41 (E): -3.832 0.008 -0.673 0.596 0.353 0.149 RESID 42 (R): -2.388 0.005 0.223 -0.047 -0.400 0.360 RESID 43 (R): -0.084 0.254 0.633 1.745 2.885 -0.715 RESID 44 (G): 3.666 ----- 0.539 1.753 ----- 0.485 RESID 45 (G): -0.765 ----- -0.830 -0.328 ----- -0.129 RESID 46 (R): -1.300 0.041 ----- 0.978 2.390 0.267 RESID 47 (P): ----- -0.028 0.130 0.211 0.284 ----- RESID 48 (T): 5.982 -0.106 -1.860 2.725 -0.946 0.739 RESID 49 (C): 1.393 0.275 -1.832 -3.091 10.448 -0.332 RESID 50 (V): 4.347 -0.325 1.544 1.167 -1.546 0.255 RESID 51 (C): -1.502 0.618 0.359 -5.668 10.084 0.009 RESID 52 (S): -2.033 0.018 -0.939 0.580 -1.420 -0.258 RESID 53 (R): -1.338 0.033 2.767 0.210 -0.092 0.010 RESID 54 (C): 2.920 0.230 0.107 -0.523 13.398 0.731 RESID 55 (G): 1.074 ----- 0.644 -0.314 ----- 0.107 RESID 56 (N): -2.767 0.052 0.263 0.667 -0.565 0.371 RESID 57 (G): -3.964 ----- 1.327 0.366 ----- 0.035 RESID 58 (G): 0.987 ----- 0.959 0.889 ----- 0.383 RESID 59 (G): -1.276 ----- 0.557 0.628 ----- 0.213 RESID 60 (E): -1.058 0.277 0.073 0.865 0.974 0.568 RESID 61 (W): -4.352 -0.045 ----- 0.808 0.108 -0.048 RESID 62 (P): ----- 0.207 -0.705 -1.397 0.021 ----- RESID 63 (N): 1.613 0.120 0.431 0.081 0.546 -0.087 RESID 64 (L): 3.604 0.574 ----- -1.270 0.607 0.304 RESID 65 (P): ----- 0.051 0.588 0.373 0.693 ----- RESID 66 (S): -5.555 0.078 1.021 0.021 1.544 0.182 RESID 67 (R): 2.710 -0.179 1.532 0.004 -1.800 0.833 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 63 Average Difference: 0.296 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 76 Average Difference: -0.144 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 63 Average Difference: -0.212 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.733 ppm Count: 66 Average Difference: 0.055 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 5.070 ppm Count: 56 Average Difference: -1.960 +/- 4.719 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 63 Average Difference: -0.181 +/- 0.474 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 117.856 -1.908 RESID 2 (S): HA 4.612 4.612 4.680 -0.068 RESID 2 (S): C 173.852 173.852 173.643 0.209 RESID 2 (S): CA 58.197 58.197 58.336 -0.139 RESID 2 (S): CB 64.529 64.529 63.048 1.481 RESID 2 (S): H 8.666 8.666 8.395 0.271 RESID 3 (A): N 126.294 126.294 128.571 -2.277 RESID 3 (A): HA 4.442 4.442 4.675 -0.233 RESID 3 (A): C 176.714 176.714 177.434 -0.720 RESID 3 (A): CA 52.473 52.473 51.459 1.014 RESID 3 (A): CB 19.661 19.661 20.019 -0.358 RESID 3 (A): H 8.433 8.433 8.545 -0.112 RESID 4 (L): N 121.327 121.327 118.962 2.365 RESID 4 (L): HA 4.567 4.567 4.475 0.092 RESID 4 (L): C 176.271 176.271 176.699 -0.428 RESID 4 (L): CA 54.564 54.564 55.738 -1.174 RESID 4 (L): CB 43.766 43.766 41.898 1.868 RESID 4 (L): H 8.165 8.165 8.389 -0.224 RESID 5 (D): N 119.103 119.103 118.945 0.158 RESID 5 (D): HA 4.621 4.621 4.673 -0.052 RESID 5 (D): C 176.301 176.301 175.805 0.496 RESID 5 (D): CA 53.098 53.098 53.240 -0.142 RESID 5 (D): CB 42.169 42.169 41.671 0.498 RESID 5 (D): H 8.097 8.097 8.216 -0.119 RESID 6 (F): N 123.716 123.716 119.884 3.832 RESID 6 (F): HA 5.139 5.139 4.672 0.467 RESID 6 (F): C 176.266 176.266 174.776 1.490 RESID 6 (F): CA 57.768 57.768 57.636 0.132 RESID 6 (F): CB 39.425 39.425 39.561 -0.136 RESID 6 (F): H 8.841 8.841 8.364 0.477 RESID 7 (T): N 114.338 114.338 110.278 4.060 RESID 7 (T): HA 4.590 4.590 4.380 0.210 RESID 7 (T): C 177.294 177.294 175.673 1.621 RESID 7 (T): CA 63.423 63.423 59.639 3.784 RESID 7 (T): CB 70.175 70.175 71.907 -1.732 RESID 7 (T): H 8.809 8.809 6.660 2.149 RESID 8 (S): N 122.221 122.221 118.482 3.739 RESID 8 (S): HA 4.158 4.158 4.257 -0.099 RESID 8 (S): C 175.146 175.146 174.969 0.177 RESID 8 (S): CA 62.906 62.906 61.019 1.887 RESID 8 (S): CB 62.807 62.807 62.904 -0.097 RESID 8 (S): H 9.657 9.657 8.805 0.852 RESID 9 (C): N 113.381 113.381 118.007 -4.626 RESID 9 (C): HA 4.748 4.748 4.616 0.132 RESID 9 (C): C 174.389 174.389 176.119 -1.730 RESID 9 (C): CA 57.155 57.155 57.859 -0.704 RESID 9 (C): CB 41.841 41.841 24.971 16.870 RESID 9 (C): H 8.694 8.694 8.308 0.386 RESID 10 (A): N 123.467 123.467 124.759 -1.292 RESID 10 (A): HA 3.934 3.934 3.922 0.012 RESID 10 (A): C 179.432 179.432 178.798 0.634 RESID 10 (A): CA 56.491 56.491 55.254 1.237 RESID 10 (A): CB 19.361 19.361 18.581 0.780 RESID 10 (A): H 7.344 7.344 7.779 -0.435 RESID 11 (R): N 114.563 114.563 117.627 -3.064 RESID 11 (R): HA 4.425 4.425 4.073 0.352 RESID 11 (R): C 177.471 177.471 178.190 -0.719 RESID 11 (R): CA 56.619 56.619 57.704 -1.085 RESID 11 (R): CB 29.728 29.728 28.964 0.764 RESID 11 (R): H 9.161 9.161 8.380 0.781 RESID 12 (M): N 115.606 115.606 116.511 -0.905 RESID 12 (M): HA 3.819 3.819 4.274 -0.455 RESID 12 (M): C 175.125 175.125 176.174 -1.049 RESID 12 (M): CA 59.617 59.617 58.056 1.561 RESID 12 (M): CB 32.017 32.017 32.299 -0.282 RESID 12 (M): H 7.976 7.976 7.748 0.228 RESID 13 (N): N 117.664 117.664 116.921 0.743 RESID 13 (N): HA 5.102 5.102 4.915 0.187 RESID 13 (N): C 175.540 175.540 174.999 0.541 RESID 13 (N): CA 53.516 53.516 53.962 -0.446 RESID 13 (N): CB 39.326 39.326 39.012 0.314 RESID 13 (N): H 8.714 8.714 7.803 0.911 RESID 14 (D): N 123.427 123.427 120.295 3.132 RESID 14 (D): HA 4.894 4.894 4.760 0.134 RESID 14 (D): C 176.553 176.553 175.643 0.910 RESID 14 (D): CA 53.211 53.211 53.185 0.026 RESID 14 (D): CB 39.655 39.655 41.575 -1.920 RESID 14 (D): H 8.057 8.057 7.895 0.162 RESID 15 (G): N 108.142 108.142 107.680 0.462 RESID 15 (G): C 173.718 173.718 174.430 -0.712 RESID 15 (G): CA 44.536 44.536 44.261 0.275 RESID 15 (G): H 7.833 7.833 7.314 0.519 RESID 16 (A): N 124.207 124.207 123.229 0.978 RESID 16 (A): HA 4.201 4.201 4.022 0.179 RESID 16 (A): C 181.227 181.227 179.068 2.159 RESID 16 (A): CA 55.357 55.357 55.039 0.317 RESID 16 (A): CB 18.438 18.438 18.918 -0.480 RESID 16 (A): H 8.706 8.706 8.293 0.412 RESID 17 (L): N 118.708 118.708 118.282 0.426 RESID 17 (L): HA 4.273 4.273 4.162 0.111 RESID 17 (L): C 179.193 179.193 178.873 0.320 RESID 17 (L): CA 57.614 57.614 57.210 0.404 RESID 17 (L): CB 41.410 41.410 40.995 0.415 RESID 17 (L): H 8.696 8.696 8.304 0.392 RESID 18 (G): N 107.929 107.929 106.977 0.952 RESID 18 (G): C 175.408 175.408 175.476 -0.068 RESID 18 (G): CA 47.877 47.877 47.076 0.801 RESID 18 (G): H 7.612 7.612 8.172 -0.560 RESID 19 (A): N 121.305 121.305 123.746 -2.441 RESID 19 (A): HA 4.026 4.026 3.910 0.116 RESID 19 (A): C 180.791 180.791 179.449 1.342 RESID 19 (A): CA 56.169 56.169 55.414 0.755 RESID 19 (A): CB 18.220 18.220 18.396 -0.176 RESID 19 (A): H 7.974 7.974 8.170 -0.196 RESID 20 (K): N 119.157 119.157 118.433 0.724 RESID 20 (K): HA 4.199 4.199 4.377 -0.178 RESID 20 (K): C 179.882 179.882 178.988 0.894 RESID 20 (K): CA 59.545 59.545 58.905 0.640 RESID 20 (K): CB 32.808 32.808 32.097 0.711 RESID 20 (K): H 7.584 7.584 7.499 0.085 RESID 21 (V): N 122.484 122.484 119.958 2.526 RESID 21 (V): HA 3.800 3.800 3.655 0.145 RESID 21 (V): C 178.980 178.980 177.931 1.049 RESID 21 (V): CA 66.162 66.162 65.969 0.193 RESID 21 (V): CB 32.062 32.062 30.882 1.180 RESID 21 (V): H 8.472 8.472 7.837 0.635 RESID 22 (A): N 124.043 124.043 123.094 0.949 RESID 22 (A): HA 4.452 4.452 4.238 0.214 RESID 22 (A): C 178.351 178.351 179.717 -1.366 RESID 22 (A): CA 54.379 54.379 55.088 -0.709 RESID 22 (A): CB 19.355 19.355 18.639 0.716 RESID 22 (A): H 8.750 8.750 8.535 0.215 RESID 23 (Q): N 117.277 117.277 118.799 -1.522 RESID 23 (Q): HA 4.036 4.036 4.039 -0.003 RESID 23 (Q): C 178.377 178.377 178.160 0.217 RESID 23 (Q): CA 59.385 59.385 58.498 0.887 RESID 23 (Q): CB 28.577 28.577 28.449 0.128 RESID 23 (Q): H 7.950 7.950 8.185 -0.235 RESID 24 (A): N 119.981 119.981 122.734 -2.753 RESID 24 (A): HA 4.163 4.163 4.015 0.148 RESID 24 (A): C 180.653 180.653 179.593 1.060 RESID 24 (A): CA 55.228 55.228 54.793 0.435 RESID 24 (A): CB 18.011 18.011 17.968 0.043 RESID 24 (A): H 7.833 7.833 8.343 -0.510 RESID 25 (A): N 122.799 122.799 121.215 1.584 RESID 25 (A): HA 4.227 4.227 4.098 0.129 RESID 25 (A): C 180.617 180.617 179.296 1.321 RESID 25 (A): CA 55.126 55.126 55.109 0.017 RESID 25 (A): CB 18.105 18.105 18.200 -0.095 RESID 25 (A): H 8.459 8.459 8.259 0.200 RESID 26 (C): N 118.932 118.932 118.781 0.151 RESID 26 (C): HA 4.713 4.713 4.182 0.531 RESID 26 (C): C 175.945 175.945 176.923 -0.978 RESID 26 (C): CA 55.572 55.572 61.676 -6.104 RESID 26 (C): CB 36.331 36.331 25.817 10.514 RESID 26 (C): H 8.691 8.691 8.036 0.655 RESID 27 (I): N 120.719 120.719 121.163 -0.444 RESID 27 (I): HA 3.333 3.333 3.497 -0.164 RESID 27 (I): C 178.580 178.580 178.036 0.544 RESID 27 (I): CA 67.141 67.141 66.023 1.118 RESID 27 (I): CB 37.993 37.993 37.642 0.352 RESID 27 (I): H 8.617 8.617 8.649 -0.032 RESID 28 (S): N 113.943 113.943 114.724 -0.781 RESID 28 (S): HA 4.024 4.024 3.721 0.303 RESID 28 (S): C 176.950 176.950 176.657 0.293 RESID 28 (S): CA 62.789 62.789 62.011 0.778 RESID 28 (S): CB 62.250 62.250 62.400 -0.150 RESID 28 (S): H 7.979 7.979 8.070 -0.091 RESID 29 (S): N 117.700 117.700 118.216 -0.516 RESID 29 (S): HA 4.368 4.368 4.424 -0.056 RESID 29 (S): C 178.416 178.416 176.870 1.546 RESID 29 (S): CA 61.091 61.091 61.509 -0.418 RESID 29 (S): CB 63.329 63.329 63.226 0.103 RESID 29 (S): H 8.398 8.398 7.778 0.620 RESID 30 (C): N 120.023 120.023 120.814 -0.791 RESID 30 (C): HA 4.446 4.446 4.228 0.218 RESID 30 (C): C 177.681 177.681 177.664 0.017 RESID 30 (C): CA 58.035 58.035 61.829 -3.794 RESID 30 (C): CB 36.392 36.392 26.165 10.227 RESID 30 (C): H 8.847 8.847 8.316 0.531 RESID 31 (K): N 124.288 124.288 120.770 3.518 RESID 31 (K): HA 4.538 4.538 4.221 0.317 RESID 31 (K): C 181.518 181.518 179.673 1.845 RESID 31 (K): CA 59.789 59.789 59.186 0.603 RESID 31 (K): CB 31.860 31.860 32.024 -0.164 RESID 31 (K): H 8.640 8.640 8.063 0.577 RESID 32 (F): N 121.183 121.183 119.086 2.097 RESID 32 (F): HA 4.513 4.513 4.290 0.223 RESID 32 (F): C 176.834 176.834 177.027 -0.193 RESID 32 (F): CA 60.721 60.721 60.652 0.069 RESID 32 (F): CB 38.682 38.682 38.523 0.159 RESID 32 (F): H 8.033 8.033 8.286 -0.253 RESID 33 (Q): N 116.602 116.602 116.168 0.434 RESID 33 (Q): HA 4.450 4.450 4.351 0.099 RESID 33 (Q): C 174.236 174.236 175.934 -1.698 RESID 33 (Q): CA 55.176 55.176 54.901 0.275 RESID 33 (Q): CB 29.401 29.401 28.674 0.727 RESID 33 (Q): H 7.482 7.482 7.541 -0.059 RESID 34 (N): N 113.176 113.176 116.766 -3.590 RESID 34 (N): HA 4.441 4.441 4.364 0.077 RESID 34 (N): C 174.477 174.477 173.267 1.210 RESID 34 (N): CA 54.625 54.625 53.795 0.830 RESID 34 (N): CB 36.774 36.774 37.019 -0.245 RESID 34 (N): H 8.053 8.053 7.844 0.209 RESID 35 (C): N 115.883 115.883 116.104 -0.221 RESID 35 (C): HA 5.286 5.286 4.830 0.456 RESID 35 (C): C 174.469 174.469 176.204 -1.735 RESID 35 (C): CA 55.882 55.882 58.046 -2.164 RESID 35 (C): CB 46.807 46.807 30.094 16.713 RESID 35 (C): H 8.207 8.207 8.195 0.012 RESID 36 (G): N 109.186 109.186 112.020 -2.834 RESID 36 (G): C 173.089 173.089 174.194 -1.105 RESID 36 (G): CA 46.750 46.750 46.900 -0.150 RESID 36 (G): H 8.323 8.323 9.029 -0.706 RESID 37 (T): N 111.632 111.632 112.346 -0.714 RESID 37 (T): HA 4.488 4.488 4.518 -0.030 RESID 37 (T): C 171.669 171.669 172.441 -0.772 RESID 37 (T): CA 60.637 60.637 60.760 -0.123 RESID 37 (T): CB 68.679 68.679 70.550 -1.871 RESID 37 (T): H 7.840 7.840 7.877 -0.037 RESID 38 (G): N 107.766 107.766 109.397 -1.631 RESID 38 (G): C 171.421 171.421 172.546 -1.125 RESID 38 (G): CA 46.735 46.735 45.122 1.613 RESID 38 (G): H 7.900 7.900 8.329 -0.429 RESID 39 (H): N 114.736 114.736 118.958 -4.222 RESID 39 (H): HA 4.984 4.984 5.006 -0.022 RESID 39 (H): C 172.300 172.300 173.207 -0.907 RESID 39 (H): CA 55.280 55.280 54.233 1.047 RESID 39 (H): CB 32.062 32.062 32.553 -0.491 RESID 39 (H): H 8.556 8.556 8.679 -0.123 RESID 40 (C): N 120.829 120.829 121.256 -0.427 RESID 40 (C): HA 5.548 5.548 4.939 0.609 RESID 40 (C): C 175.262 175.262 174.494 0.768 RESID 40 (C): CA 53.750 53.750 59.145 -5.395 RESID 40 (C): CB 40.792 40.792 26.370 14.422 RESID 40 (C): H 9.171 9.171 9.041 0.130 RESID 41 (E): N 121.498 121.498 124.479 -2.981 RESID 41 (E): HA 4.736 4.736 4.739 -0.003 RESID 41 (E): C 174.513 174.513 174.921 -0.408 RESID 41 (E): CA 55.025 55.025 54.576 0.449 RESID 41 (E): CB 34.294 34.294 33.875 0.419 RESID 41 (E): H 9.526 9.526 9.228 0.298 RESID 42 (R): N 123.685 123.685 124.401 -0.716 RESID 42 (R): HA 4.695 4.695 4.642 0.053 RESID 42 (R): C 175.923 175.923 176.039 -0.116 RESID 42 (R): CA 56.011 56.011 56.477 -0.466 RESID 42 (R): CB 30.394 30.394 30.855 -0.461 RESID 42 (R): H 9.092 9.092 8.730 0.362 RESID 43 (R): N 124.944 124.944 126.003 -1.059 RESID 43 (R): HA 4.756 4.756 4.538 0.218 RESID 43 (R): C 177.302 177.302 176.368 0.934 RESID 43 (R): CA 55.066 55.066 54.050 1.016 RESID 43 (R): CB 31.982 31.982 30.290 1.692 RESID 43 (R): H 8.327 8.327 9.013 -0.686 RESID 44 (G): N 118.484 118.484 115.233 3.251 RESID 44 (G): C 175.739 175.739 174.578 1.161 RESID 44 (G): CA 47.205 47.205 45.551 1.654 RESID 44 (G): H 9.479 9.479 9.047 0.432 RESID 45 (G): N 104.870 104.870 104.926 -0.056 RESID 45 (G): C 173.882 173.882 175.245 -1.363 RESID 45 (G): CA 44.950 44.950 45.085 -0.135 RESID 45 (G): H 8.602 8.602 8.663 -0.061 RESID 46 (R): N 120.611 120.611 121.901 -1.290 RESID 46 (R): HA 4.951 4.951 4.958 -0.007 RESID 46 (R): CA 53.238 53.238 52.567 0.671 RESID 46 (R): CB 31.845 31.845 30.207 1.638 RESID 46 (R): H 7.794 7.794 7.660 0.134 RESID 47 (P): HA 4.485 4.485 4.509 -0.024 RESID 47 (P): C 176.600 176.600 175.847 0.753 RESID 47 (P): CA 63.355 63.355 63.125 0.230 RESID 47 (P): CB 32.165 32.165 30.719 1.446 RESID 48 (T): N 125.296 125.296 121.334 3.962 RESID 48 (T): HA 4.546 4.546 4.510 0.036 RESID 48 (T): C 171.198 171.198 172.857 -1.659 RESID 48 (T): CA 63.415 63.415 61.064 2.351 RESID 48 (T): CB 71.932 71.932 72.257 -0.325 RESID 48 (T): H 9.526 9.526 8.708 0.818 RESID 49 (C): N 126.782 126.782 124.879 1.903 RESID 49 (C): HA 4.969 4.969 4.574 0.395 RESID 49 (C): C 172.343 172.343 174.600 -2.257 RESID 49 (C): CA 54.970 54.970 57.674 -2.704 RESID 49 (C): CB 36.652 36.652 26.294 10.358 RESID 49 (C): H 8.551 8.551 8.735 -0.184 RESID 50 (V): N 131.341 131.341 126.070 5.271 RESID 50 (V): HA 4.204 4.204 4.561 -0.357 RESID 50 (V): C 175.783 175.783 174.261 1.522 RESID 50 (V): CA 61.364 61.364 60.438 0.926 RESID 50 (V): CB 32.850 32.850 33.869 -1.019 RESID 50 (V): H 8.834 8.834 8.661 0.173 RESID 51 (C): N 124.963 124.963 126.125 -1.162 RESID 51 (C): HA 5.551 5.551 5.150 0.401 RESID 51 (C): C 175.266 175.266 174.758 0.508 RESID 51 (C): CA 53.045 53.045 58.233 -5.189 RESID 51 (C): CB 37.991 37.991 28.212 9.779 RESID 51 (C): H 8.707 8.707 8.862 -0.155 RESID 52 (S): N 115.877 115.877 116.602 -0.725 RESID 52 (S): HA 4.754 4.754 4.755 -0.001 RESID 52 (S): C 172.533 172.533 173.036 -0.503 RESID 52 (S): CA 57.703 57.703 57.268 0.435 RESID 52 (S): CB 64.838 64.838 65.185 -0.347 RESID 52 (S): H 8.616 8.616 9.070 -0.454 RESID 53 (R): N 116.612 116.612 118.466 -1.854 RESID 53 (R): HA 4.016 4.016 4.137 -0.121 RESID 53 (R): C 177.808 177.808 175.128 2.680 RESID 53 (R): CA 57.008 57.008 56.267 0.741 RESID 53 (R): CB 27.539 27.539 27.539 0.000 RESID 53 (R): H 8.847 8.847 8.796 0.051 RESID 54 (C): N 119.474 119.474 117.377 2.097 RESID 54 (C): HA 4.999 4.999 4.846 0.153 RESID 54 (C): C 175.666 175.666 176.097 -0.431 RESID 54 (C): CA 56.833 56.833 59.313 -2.480 RESID 54 (C): CB 43.446 43.446 29.016 14.430 RESID 54 (C): H 8.785 8.785 8.241 0.544 RESID 55 (G): N 110.933 110.933 114.344 -3.411 RESID 55 (G): C 174.020 174.020 174.656 -0.636 RESID 55 (G): CA 45.636 45.636 45.265 0.371 RESID 55 (G): H 8.615 8.615 8.919 -0.304 RESID 56 (N): N 118.995 118.995 115.419 3.576 RESID 56 (N): HA 4.803 4.803 4.334 0.469 RESID 56 (N): C 176.160 176.160 175.041 1.119 RESID 56 (N): CA 53.236 53.236 54.409 -1.173 RESID 56 (N): CB 38.960 38.960 36.985 1.975 RESID 56 (N): H 8.587 8.587 8.601 -0.014 RESID 57 (G): N 109.741 109.741 104.049 5.692 RESID 57 (G): C 174.914 174.914 173.844 1.070 RESID 57 (G): CA 45.570 45.570 45.782 -0.212 RESID 57 (G): H 8.584 8.584 7.823 0.761 RESID 58 (G): N 108.896 108.896 109.774 -0.878 RESID 58 (G): C 174.748 174.748 175.410 -0.662 RESID 58 (G): CA 45.510 45.510 45.262 0.248 RESID 58 (G): H 8.370 8.370 7.824 0.546 RESID 59 (G): N 108.706 108.706 109.748 -1.042 RESID 59 (G): C 173.892 173.892 174.564 -0.672 RESID 59 (G): CA 45.175 45.175 45.159 0.016 RESID 59 (G): H 8.250 8.250 8.295 -0.045 RESID 60 (E): N 120.238 120.238 122.054 -1.816 RESID 60 (E): HA 4.272 4.272 4.581 -0.309 RESID 60 (E): C 175.992 175.992 176.745 -0.753 RESID 60 (E): CA 56.363 56.363 55.330 1.033 RESID 60 (E): CB 30.385 30.385 30.304 0.081 RESID 60 (E): H 8.246 8.246 8.437 -0.191 RESID 61 (W): N 123.067 123.067 116.507 6.560 RESID 61 (W): HA 5.005 5.005 4.467 0.538 RESID 61 (W): CA 54.905 54.905 57.057 -2.152 RESID 61 (W): CB 29.281 29.281 27.756 1.525 RESID 61 (W): H 8.330 8.330 8.607 -0.277 RESID 62 (P): HA 4.534 4.534 4.463 0.071 RESID 62 (P): C 176.634 176.634 176.231 0.403 RESID 62 (P): CA 63.352 63.352 64.418 -1.066 RESID 62 (P): CB 32.170 32.170 31.927 0.243 RESID 63 (N): N 118.290 118.290 114.286 4.004 RESID 63 (N): HA 4.732 4.732 4.907 -0.175 RESID 63 (N): C 174.777 174.777 174.406 0.371 RESID 63 (N): CA 53.081 53.081 52.543 0.538 RESID 63 (N): CB 38.965 38.965 39.400 -0.435 RESID 63 (N): H 8.446 8.446 7.994 0.452 RESID 64 (L): N 123.853 123.853 120.928 2.925 RESID 64 (L): HA 4.695 4.695 4.391 0.304 RESID 64 (L): CA 53.262 53.262 54.775 -1.512 RESID 64 (L): CB 42.119 42.119 40.425 1.694 RESID 64 (L): H 8.197 8.197 7.394 0.803 RESID 65 (P): HA 4.495 4.495 4.600 -0.105 RESID 65 (P): C 177.023 177.023 176.683 0.340 RESID 65 (P): CA 63.232 63.232 62.852 0.380 RESID 65 (P): CB 31.994 31.994 32.653 -0.659 RESID 66 (S): N 116.096 116.096 117.588 -1.492 RESID 66 (S): HA 4.471 4.471 4.529 -0.058 RESID 66 (S): C 174.769 174.769 174.097 0.672 RESID 66 (S): CA 58.393 58.393 58.306 0.087 RESID 66 (S): CB 63.882 63.882 62.748 1.134 RESID 66 (S): H 8.434 8.434 8.432 0.002 RESID 67 (R): N 123.537 123.537 120.265 3.272 RESID 67 (R): HA 4.457 4.457 4.593 -0.136 RESID 67 (R): C 175.819 175.819 175.255 0.564 RESID 67 (R): CA 56.099 56.099 55.508 0.591 RESID 67 (R): CB 30.879 30.879 30.866 0.013 RESID 67 (R): H 8.476 8.476 7.800 0.676 N HA C CA CB H RESID 3 (A): -2.277 -0.233 -0.720 1.014 -0.358 -0.112 RESID 4 (L): 2.365 0.092 -0.428 -1.174 1.868 -0.224 RESID 5 (D): 0.158 -0.052 0.496 -0.142 0.498 -0.119 RESID 6 (F): 3.832 0.467 1.490 0.132 -0.136 0.477 RESID 7 (T): 4.060 0.210 1.621 3.784 -1.732 2.149 RESID 8 (S): 3.739 -0.099 0.177 1.887 -0.097 0.852 RESID 9 (C): -4.626 0.132 -1.730 -0.704 16.870 0.386 RESID 10 (A): -1.292 0.012 0.634 1.237 0.780 -0.435 RESID 11 (R): -3.064 0.352 -0.719 -1.085 0.764 0.781 RESID 12 (M): -0.905 -0.455 -1.049 1.561 -0.282 0.228 RESID 13 (N): 0.743 0.187 0.541 -0.446 0.314 0.911 RESID 14 (D): 3.132 0.134 0.910 0.026 -1.920 0.162 RESID 15 (G): 0.462 ----- -0.712 0.275 ----- 0.519 RESID 16 (A): 0.978 0.179 2.159 0.317 -0.480 0.412 RESID 17 (L): 0.426 0.111 0.320 0.404 0.415 0.392 RESID 18 (G): 0.952 ----- -0.068 0.801 ----- -0.560 RESID 19 (A): -2.441 0.116 1.342 0.755 -0.176 -0.196 RESID 20 (K): 0.724 -0.178 0.894 0.640 0.711 0.085 RESID 21 (V): 2.526 0.145 1.049 0.193 1.180 0.635 RESID 22 (A): 0.949 0.214 -1.366 -0.709 0.716 0.215 RESID 23 (Q): -1.522 -0.003 0.217 0.887 0.128 -0.235 RESID 24 (A): -2.753 0.148 1.060 0.435 0.043 -0.510 RESID 25 (A): 1.584 0.129 1.321 0.017 -0.095 0.200 RESID 26 (C): 0.151 0.531 -0.978 -6.104 10.514 0.655 RESID 27 (I): -0.444 -0.164 0.544 1.118 0.352 -0.032 RESID 28 (S): -0.781 0.303 0.293 0.778 -0.150 -0.091 RESID 29 (S): -0.516 -0.056 1.546 -0.418 0.103 0.620 RESID 30 (C): -0.791 0.218 0.017 -3.794 10.227 0.531 RESID 31 (K): 3.518 0.317 1.845 0.603 -0.164 0.577 RESID 32 (F): 2.097 0.223 -0.193 0.069 0.159 -0.253 RESID 33 (Q): 0.434 0.099 -1.698 0.275 0.727 -0.059 RESID 34 (N): -3.590 0.077 1.210 0.830 -0.245 0.209 RESID 35 (C): -0.221 0.456 -1.735 -2.164 16.713 0.012 RESID 36 (G): -2.834 ----- -1.105 -0.150 ----- -0.706 RESID 37 (T): -0.714 -0.030 -0.772 -0.123 -1.871 -0.037 RESID 38 (G): -1.631 ----- -1.125 1.613 ----- -0.429 RESID 39 (H): -4.222 -0.022 -0.907 1.047 -0.491 -0.123 RESID 40 (C): -0.427 0.609 0.768 -5.395 14.422 0.130 RESID 41 (E): -2.981 -0.003 -0.408 0.449 0.419 0.298 RESID 42 (R): -0.716 0.053 -0.116 -0.466 -0.461 0.362 RESID 43 (R): -1.059 0.218 0.934 1.016 1.692 -0.686 RESID 44 (G): 3.251 ----- 1.161 1.654 ----- 0.432 RESID 45 (G): -0.056 ----- -1.363 -0.135 ----- -0.061 RESID 46 (R): -1.290 -0.007 ----- 0.671 1.638 0.134 RESID 47 (P): ----- -0.024 0.753 0.230 1.446 ----- RESID 48 (T): 3.962 0.036 -1.659 2.351 -0.325 0.818 RESID 49 (C): 1.903 0.395 -2.257 -2.704 10.358 -0.184 RESID 50 (V): 5.271 -0.357 1.522 0.926 -1.019 0.173 RESID 51 (C): -1.162 0.401 0.508 -5.189 9.779 -0.155 RESID 52 (S): -0.725 -0.001 -0.503 0.435 -0.347 -0.454 RESID 53 (R): -1.854 -0.121 2.680 0.741 0.000 0.051 RESID 54 (C): 2.097 0.153 -0.431 -2.480 14.430 0.544 RESID 55 (G): -3.411 ----- -0.636 0.371 ----- -0.304 RESID 56 (N): 3.576 0.469 1.119 -1.173 1.975 -0.014 RESID 57 (G): 5.692 ----- 1.070 -0.212 ----- 0.761 RESID 58 (G): -0.878 ----- -0.662 0.248 ----- 0.546 RESID 59 (G): -1.042 ----- -0.672 0.016 ----- -0.045 RESID 60 (E): -1.816 -0.309 -0.753 1.033 0.081 -0.191 RESID 61 (W): 6.560 0.538 ----- -2.152 1.525 -0.277 RESID 62 (P): ----- 0.071 0.403 -1.066 0.243 ----- RESID 63 (N): 4.004 -0.175 0.371 0.538 -0.435 0.452 RESID 64 (L): 2.925 0.304 ----- -1.512 1.694 0.803 RESID 65 (P): ----- -0.105 0.340 0.380 -0.659 ----- RESID 66 (S): -1.492 -0.058 0.672 0.087 1.134 0.002 RESID 67 (R): 3.272 -0.136 0.564 0.591 0.013 0.676 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 63 Average Difference: -0.316 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 76 Average Difference: -0.137 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 63 Average Difference: -0.127 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 66 Average Difference: 0.109 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 5.071 ppm Count: 56 Average Difference: -2.035 +/- 4.687 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 63 Average Difference: -0.174 +/- 0.479 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 116.511 -0.563 RESID 2 (S): HA 4.612 4.612 4.580 0.032 RESID 2 (S): C 173.852 173.852 174.652 -0.800 RESID 2 (S): CA 58.197 58.197 58.240 -0.043 RESID 2 (S): CB 64.529 64.529 64.493 0.036 RESID 2 (S): H 8.666 8.666 8.221 0.445 RESID 3 (A): N 126.294 126.294 125.435 0.859 RESID 3 (A): HA 4.442 4.442 4.396 0.046 RESID 3 (A): C 176.714 176.714 178.233 -1.519 RESID 3 (A): CA 52.473 52.473 52.068 0.405 RESID 3 (A): CB 19.661 19.661 18.573 1.087 RESID 3 (A): H 8.433 8.433 8.109 0.324 RESID 4 (L): N 121.327 121.327 119.749 1.578 RESID 4 (L): HA 4.567 4.567 4.384 0.183 RESID 4 (L): C 176.271 176.271 176.663 -0.392 RESID 4 (L): CA 54.564 54.564 55.588 -1.024 RESID 4 (L): CB 43.766 43.766 42.480 1.286 RESID 4 (L): H 8.165 8.165 8.738 -0.573 RESID 5 (D): N 119.103 119.103 117.018 2.085 RESID 5 (D): HA 4.621 4.621 4.826 -0.205 RESID 5 (D): C 176.301 176.301 175.131 1.170 RESID 5 (D): CA 53.098 53.098 53.493 -0.395 RESID 5 (D): CB 42.169 42.169 44.042 -1.873 RESID 5 (D): H 8.097 8.097 7.544 0.553 RESID 6 (F): N 123.716 123.716 117.938 5.778 RESID 6 (F): HA 5.139 5.139 4.870 0.269 RESID 6 (F): C 176.266 176.266 175.370 0.896 RESID 6 (F): CA 57.768 57.768 57.773 -0.005 RESID 6 (F): CB 39.425 39.425 39.938 -0.513 RESID 6 (F): H 8.841 8.841 8.510 0.331 RESID 7 (T): N 114.338 114.338 112.077 2.261 RESID 7 (T): HA 4.590 4.590 4.416 0.174 RESID 7 (T): C 177.294 177.294 174.200 3.094 RESID 7 (T): CA 63.423 63.423 59.594 3.829 RESID 7 (T): CB 70.175 70.175 70.885 -0.710 RESID 7 (T): H 8.809 8.809 7.692 1.117 RESID 8 (S): N 122.221 122.221 114.779 7.442 RESID 8 (S): HA 4.158 4.158 4.451 -0.293 RESID 8 (S): C 175.146 175.146 175.378 -0.232 RESID 8 (S): CA 62.906 62.906 60.824 2.082 RESID 8 (S): CB 62.807 62.807 63.439 -0.632 RESID 8 (S): H 9.657 9.657 8.444 1.213 RESID 9 (C): N 113.381 113.381 118.430 -5.049 RESID 9 (C): HA 4.748 4.748 4.656 0.092 RESID 9 (C): C 174.389 174.389 176.071 -1.682 RESID 9 (C): CA 57.155 57.155 58.028 -0.873 RESID 9 (C): CB 41.841 41.841 25.313 16.528 RESID 9 (C): H 8.694 8.694 8.477 0.217 RESID 10 (A): N 123.467 123.467 124.410 -0.943 RESID 10 (A): HA 3.934 3.934 4.135 -0.201 RESID 10 (A): C 179.432 179.432 178.927 0.505 RESID 10 (A): CA 56.491 56.491 54.780 1.711 RESID 10 (A): CB 19.361 19.361 18.521 0.840 RESID 10 (A): H 7.344 7.344 8.191 -0.847 RESID 11 (R): N 114.563 114.563 117.307 -2.744 RESID 11 (R): HA 4.425 4.425 4.090 0.335 RESID 11 (R): C 177.471 177.471 177.927 -0.456 RESID 11 (R): CA 56.619 56.619 57.312 -0.694 RESID 11 (R): CB 29.728 29.728 28.788 0.940 RESID 11 (R): H 9.161 9.161 8.302 0.859 RESID 12 (M): N 115.606 115.606 116.205 -0.599 RESID 12 (M): HA 3.819 3.819 4.237 -0.418 RESID 12 (M): C 175.125 175.125 176.177 -1.052 RESID 12 (M): CA 59.617 59.617 57.871 1.746 RESID 12 (M): CB 32.017 32.017 32.321 -0.304 RESID 12 (M): H 7.976 7.976 7.701 0.275 RESID 13 (N): N 117.664 117.664 115.325 2.339 RESID 13 (N): HA 5.102 5.102 4.868 0.234 RESID 13 (N): C 175.540 175.540 175.320 0.220 RESID 13 (N): CA 53.516 53.516 52.913 0.604 RESID 13 (N): CB 39.326 39.326 38.717 0.609 RESID 13 (N): H 8.714 8.714 7.741 0.973 RESID 14 (D): N 123.427 123.427 120.398 3.029 RESID 14 (D): HA 4.894 4.894 4.764 0.130 RESID 14 (D): C 176.553 176.553 175.601 0.952 RESID 14 (D): CA 53.211 53.211 52.725 0.486 RESID 14 (D): CB 39.655 39.655 41.410 -1.754 RESID 14 (D): H 8.057 8.057 8.080 -0.023 RESID 15 (G): N 108.142 108.142 107.476 0.666 RESID 15 (G): C 173.718 173.718 174.332 -0.614 RESID 15 (G): CA 44.536 44.536 44.406 0.131 RESID 15 (G): H 7.833 7.833 7.266 0.567 RESID 16 (A): N 124.207 124.207 122.856 1.351 RESID 16 (A): HA 4.201 4.201 4.076 0.125 RESID 16 (A): C 181.227 181.227 179.119 2.108 RESID 16 (A): CA 55.357 55.357 54.792 0.565 RESID 16 (A): CB 18.438 18.438 18.934 -0.496 RESID 16 (A): H 8.706 8.706 8.313 0.393 RESID 17 (L): N 118.708 118.708 118.649 0.059 RESID 17 (L): HA 4.273 4.273 4.177 0.096 RESID 17 (L): C 179.193 179.193 178.905 0.288 RESID 17 (L): CA 57.614 57.614 57.217 0.397 RESID 17 (L): CB 41.410 41.410 41.001 0.409 RESID 17 (L): H 8.696 8.696 8.178 0.518 RESID 18 (G): N 107.929 107.929 107.168 0.761 RESID 18 (G): C 175.408 175.408 175.483 -0.075 RESID 18 (G): CA 47.877 47.877 47.238 0.639 RESID 18 (G): H 7.612 7.612 7.929 -0.317 RESID 19 (A): N 121.305 121.305 124.570 -3.265 RESID 19 (A): HA 4.026 4.026 3.901 0.125 RESID 19 (A): C 180.791 180.791 179.301 1.490 RESID 19 (A): CA 56.169 56.169 55.018 1.151 RESID 19 (A): CB 18.220 18.220 18.325 -0.104 RESID 19 (A): H 7.974 7.974 8.332 -0.358 RESID 20 (K): N 119.157 119.157 119.487 -0.330 RESID 20 (K): HA 4.199 4.199 4.341 -0.142 RESID 20 (K): C 179.882 179.882 178.955 0.927 RESID 20 (K): CA 59.545 59.545 58.652 0.893 RESID 20 (K): CB 32.808 32.808 32.267 0.541 RESID 20 (K): H 7.584 7.584 7.546 0.038 RESID 21 (V): N 122.484 122.484 120.030 2.454 RESID 21 (V): HA 3.800 3.800 3.546 0.254 RESID 21 (V): C 178.980 178.980 177.711 1.269 RESID 21 (V): CA 66.162 66.162 66.659 -0.497 RESID 21 (V): CB 32.062 32.062 31.508 0.554 RESID 21 (V): H 8.472 8.472 8.118 0.354 RESID 22 (A): N 124.043 124.043 122.382 1.661 RESID 22 (A): HA 4.452 4.452 4.198 0.254 RESID 22 (A): C 178.351 178.351 179.637 -1.286 RESID 22 (A): CA 54.379 54.379 55.104 -0.725 RESID 22 (A): CB 19.355 19.355 18.575 0.780 RESID 22 (A): H 8.750 8.750 8.551 0.199 RESID 23 (Q): N 117.277 117.277 118.756 -1.479 RESID 23 (Q): HA 4.036 4.036 4.063 -0.027 RESID 23 (Q): C 178.377 178.377 178.200 0.177 RESID 23 (Q): CA 59.385 59.385 58.500 0.885 RESID 23 (Q): CB 28.577 28.577 28.496 0.081 RESID 23 (Q): H 7.950 7.950 8.279 -0.329 RESID 24 (A): N 119.981 119.981 122.933 -2.952 RESID 24 (A): HA 4.163 4.163 4.025 0.138 RESID 24 (A): C 180.653 180.653 179.669 0.984 RESID 24 (A): CA 55.228 55.228 54.835 0.393 RESID 24 (A): CB 18.011 18.011 17.969 0.042 RESID 24 (A): H 7.833 7.833 8.506 -0.673 RESID 25 (A): N 122.799 122.799 121.416 1.383 RESID 25 (A): HA 4.227 4.227 4.072 0.155 RESID 25 (A): C 180.617 180.617 178.987 1.630 RESID 25 (A): CA 55.126 55.126 55.292 -0.166 RESID 25 (A): CB 18.105 18.105 18.126 -0.021 RESID 25 (A): H 8.459 8.459 8.542 -0.083 RESID 26 (C): N 118.932 118.932 118.907 0.025 RESID 26 (C): HA 4.713 4.713 4.233 0.480 RESID 26 (C): C 175.945 175.945 177.092 -1.147 RESID 26 (C): CA 55.572 55.572 62.033 -6.461 RESID 26 (C): CB 36.331 36.331 25.879 10.452 RESID 26 (C): H 8.691 8.691 8.012 0.679 RESID 27 (I): N 120.719 120.719 121.088 -0.369 RESID 27 (I): HA 3.333 3.333 3.537 -0.204 RESID 27 (I): C 178.580 178.580 178.124 0.456 RESID 27 (I): CA 67.141 67.141 66.085 1.056 RESID 27 (I): CB 37.993 37.993 37.601 0.392 RESID 27 (I): H 8.617 8.617 8.816 -0.199 RESID 28 (S): N 113.943 113.943 116.018 -2.075 RESID 28 (S): HA 4.024 4.024 4.094 -0.070 RESID 28 (S): C 176.950 176.950 177.248 -0.298 RESID 28 (S): CA 62.789 62.789 62.526 0.263 RESID 28 (S): CB 62.250 62.250 62.627 -0.377 RESID 28 (S): H 7.979 7.979 8.332 -0.353 RESID 29 (S): N 117.700 117.700 119.561 -1.861 RESID 29 (S): HA 4.368 4.368 4.416 -0.048 RESID 29 (S): C 178.416 178.416 176.976 1.440 RESID 29 (S): CA 61.091 61.091 62.056 -0.965 RESID 29 (S): CB 63.329 63.329 63.003 0.326 RESID 29 (S): H 8.398 8.398 7.917 0.481 RESID 30 (C): N 120.023 120.023 121.760 -1.737 RESID 30 (C): HA 4.446 4.446 4.223 0.223 RESID 30 (C): C 177.681 177.681 177.265 0.416 RESID 30 (C): CA 58.035 58.035 62.219 -4.184 RESID 30 (C): CB 36.392 36.392 26.101 10.291 RESID 30 (C): H 8.847 8.847 8.394 0.453 RESID 31 (K): N 124.288 124.288 120.921 3.367 RESID 31 (K): HA 4.538 4.538 4.269 0.269 RESID 31 (K): C 181.518 181.518 179.631 1.887 RESID 31 (K): CA 59.789 59.789 59.310 0.479 RESID 31 (K): CB 31.860 31.860 32.115 -0.255 RESID 31 (K): H 8.640 8.640 8.213 0.427 RESID 32 (F): N 121.183 121.183 118.694 2.489 RESID 32 (F): HA 4.513 4.513 4.265 0.248 RESID 32 (F): C 176.834 176.834 176.940 -0.106 RESID 32 (F): CA 60.721 60.721 61.266 -0.545 RESID 32 (F): CB 38.682 38.682 39.039 -0.357 RESID 32 (F): H 8.033 8.033 8.374 -0.342 RESID 33 (Q): N 116.602 116.602 116.428 0.174 RESID 33 (Q): HA 4.450 4.450 4.390 0.060 RESID 33 (Q): C 174.236 174.236 175.962 -1.726 RESID 33 (Q): CA 55.176 55.176 54.829 0.347 RESID 33 (Q): CB 29.401 29.401 28.511 0.890 RESID 33 (Q): H 7.482 7.482 7.649 -0.167 RESID 34 (N): N 113.176 113.176 115.948 -2.772 RESID 34 (N): HA 4.441 4.441 4.349 0.092 RESID 34 (N): C 174.477 174.477 173.662 0.815 RESID 34 (N): CA 54.625 54.625 53.871 0.754 RESID 34 (N): CB 36.774 36.774 37.109 -0.335 RESID 34 (N): H 8.053 8.053 7.769 0.284 RESID 35 (C): N 115.883 115.883 116.250 -0.367 RESID 35 (C): HA 5.286 5.286 4.688 0.598 RESID 35 (C): C 174.469 174.469 176.184 -1.715 RESID 35 (C): CA 55.882 55.882 58.456 -2.575 RESID 35 (C): CB 46.807 46.807 29.129 17.678 RESID 35 (C): H 8.207 8.207 8.181 0.026 RESID 36 (G): N 109.186 109.186 112.314 -3.128 RESID 36 (G): C 173.089 173.089 174.310 -1.221 RESID 36 (G): CA 46.750 46.750 47.120 -0.370 RESID 36 (G): H 8.323 8.323 9.068 -0.745 RESID 37 (T): N 111.632 111.632 111.865 -0.233 RESID 37 (T): HA 4.488 4.488 4.487 0.001 RESID 37 (T): C 171.669 171.669 172.599 -0.930 RESID 37 (T): CA 60.637 60.637 61.022 -0.385 RESID 37 (T): CB 68.679 68.679 70.824 -2.145 RESID 37 (T): H 7.840 7.840 7.780 0.060 RESID 38 (G): N 107.766 107.766 108.308 -0.542 RESID 38 (G): C 171.421 171.421 172.567 -1.146 RESID 38 (G): CA 46.735 46.735 45.209 1.526 RESID 38 (G): H 7.900 7.900 8.233 -0.333 RESID 39 (H): N 114.736 114.736 118.771 -4.035 RESID 39 (H): HA 4.984 4.984 4.970 0.014 RESID 39 (H): C 172.300 172.300 173.126 -0.826 RESID 39 (H): CA 55.280 55.280 54.163 1.117 RESID 39 (H): CB 32.062 32.062 32.401 -0.340 RESID 39 (H): H 8.556 8.556 8.892 -0.336 RESID 40 (C): N 120.829 120.829 121.705 -0.876 RESID 40 (C): HA 5.548 5.548 5.099 0.449 RESID 40 (C): C 175.262 175.262 174.830 0.432 RESID 40 (C): CA 53.750 53.750 59.347 -5.597 RESID 40 (C): CB 40.792 40.792 26.121 14.671 RESID 40 (C): H 9.171 9.171 8.988 0.183 RESID 41 (E): N 121.498 121.498 125.438 -3.940 RESID 41 (E): HA 4.736 4.736 4.719 0.017 RESID 41 (E): C 174.513 174.513 175.312 -0.799 RESID 41 (E): CA 55.025 55.025 54.751 0.274 RESID 41 (E): CB 34.294 34.294 33.988 0.306 RESID 41 (E): H 9.526 9.526 9.302 0.224 RESID 42 (R): N 123.685 123.685 126.262 -2.577 RESID 42 (R): HA 4.695 4.695 4.641 0.054 RESID 42 (R): C 175.923 175.923 175.692 0.231 RESID 42 (R): CA 56.011 56.011 56.422 -0.411 RESID 42 (R): CB 30.394 30.394 30.732 -0.338 RESID 42 (R): H 9.092 9.092 8.791 0.301 RESID 43 (R): N 124.944 124.944 125.431 -0.487 RESID 43 (R): HA 4.756 4.756 4.510 0.246 RESID 43 (R): C 177.302 177.302 176.531 0.771 RESID 43 (R): CA 55.066 55.066 54.378 0.688 RESID 43 (R): CB 31.982 31.982 30.695 1.286 RESID 43 (R): H 8.327 8.327 8.950 -0.623 RESID 44 (G): N 118.484 118.484 114.748 3.736 RESID 44 (G): C 175.739 175.739 174.781 0.958 RESID 44 (G): CA 47.205 47.205 45.348 1.857 RESID 44 (G): H 9.479 9.479 9.088 0.391 RESID 45 (G): N 104.870 104.870 104.488 0.382 RESID 45 (G): C 173.882 173.882 174.699 -0.817 RESID 45 (G): CA 44.950 44.950 45.334 -0.384 RESID 45 (G): H 8.602 8.602 8.710 -0.108 RESID 46 (R): N 120.611 120.611 119.291 1.320 RESID 46 (R): HA 4.951 4.951 4.999 -0.048 RESID 46 (R): CA 53.238 53.238 52.224 1.014 RESID 46 (R): CB 31.845 31.845 31.764 0.081 RESID 46 (R): H 7.794 7.794 7.559 0.235 RESID 47 (P): HA 4.485 4.485 4.433 0.052 RESID 47 (P): C 176.600 176.600 176.215 0.385 RESID 47 (P): CA 63.355 63.355 62.914 0.441 RESID 47 (P): CB 32.165 32.165 31.350 0.815 RESID 48 (T): N 125.296 125.296 120.100 5.196 RESID 48 (T): HA 4.546 4.546 4.515 0.031 RESID 48 (T): C 171.198 171.198 172.999 -1.801 RESID 48 (T): CA 63.415 63.415 60.735 2.680 RESID 48 (T): CB 71.932 71.932 72.554 -0.622 RESID 48 (T): H 9.526 9.526 8.744 0.782 RESID 49 (C): N 126.782 126.782 125.104 1.678 RESID 49 (C): HA 4.969 4.969 4.546 0.423 RESID 49 (C): C 172.343 172.343 174.630 -2.287 RESID 49 (C): CA 54.970 54.970 57.632 -2.662 RESID 49 (C): CB 36.652 36.652 26.238 10.414 RESID 49 (C): H 8.551 8.551 8.760 -0.209 RESID 50 (V): N 131.341 131.341 126.158 5.183 RESID 50 (V): HA 4.204 4.204 4.567 -0.363 RESID 50 (V): C 175.783 175.783 174.076 1.707 RESID 50 (V): CA 61.364 61.364 60.332 1.032 RESID 50 (V): CB 32.850 32.850 34.485 -1.635 RESID 50 (V): H 8.834 8.834 8.719 0.115 RESID 51 (C): N 124.963 124.963 126.223 -1.260 RESID 51 (C): HA 5.551 5.551 5.072 0.479 RESID 51 (C): C 175.266 175.266 174.968 0.298 RESID 51 (C): CA 53.045 53.045 58.432 -5.387 RESID 51 (C): CB 37.991 37.991 28.265 9.726 RESID 51 (C): H 8.707 8.707 8.778 -0.071 RESID 52 (S): N 115.877 115.877 117.992 -2.115 RESID 52 (S): HA 4.754 4.754 4.709 0.045 RESID 52 (S): C 172.533 172.533 173.289 -0.756 RESID 52 (S): CA 57.703 57.703 57.066 0.637 RESID 52 (S): CB 64.838 64.838 66.034 -1.196 RESID 52 (S): H 8.616 8.616 9.004 -0.388 RESID 53 (R): N 116.612 116.612 117.539 -0.927 RESID 53 (R): HA 4.016 4.016 3.952 0.064 RESID 53 (R): C 177.808 177.808 176.101 1.707 RESID 53 (R): CA 57.008 57.008 56.653 0.355 RESID 53 (R): CB 27.539 27.539 26.902 0.636 RESID 53 (R): H 8.847 8.847 8.826 0.021 RESID 54 (C): N 119.474 119.474 116.598 2.876 RESID 54 (C): HA 4.999 4.999 4.870 0.129 RESID 54 (C): C 175.666 175.666 176.603 -0.937 RESID 54 (C): CA 56.833 56.833 58.399 -1.566 RESID 54 (C): CB 43.446 43.446 29.445 14.001 RESID 54 (C): H 8.785 8.785 7.964 0.821 RESID 55 (G): N 110.933 110.933 110.057 0.876 RESID 55 (G): C 174.020 174.020 173.825 0.195 RESID 55 (G): CA 45.636 45.636 45.330 0.306 RESID 55 (G): H 8.615 8.615 8.633 -0.018 RESID 56 (N): N 118.995 118.995 120.123 -1.128 RESID 56 (N): HA 4.803 4.803 4.757 0.046 RESID 56 (N): C 176.160 176.160 175.083 1.077 RESID 56 (N): CA 53.236 53.236 53.566 -0.331 RESID 56 (N): CB 38.960 38.960 39.357 -0.397 RESID 56 (N): H 8.587 8.587 8.088 0.499 RESID 57 (G): N 109.741 109.741 108.371 1.370 RESID 57 (G): C 174.914 174.914 173.617 1.297 RESID 57 (G): CA 45.570 45.570 45.047 0.522 RESID 57 (G): H 8.584 8.584 8.445 0.139 RESID 58 (G): N 108.896 108.896 107.483 1.413 RESID 58 (G): C 174.748 174.748 174.238 0.510 RESID 58 (G): CA 45.510 45.510 45.212 0.298 RESID 58 (G): H 8.370 8.370 8.271 0.099 RESID 59 (G): N 108.706 108.706 112.388 -3.682 RESID 59 (G): C 173.892 173.892 172.682 1.210 RESID 59 (G): CA 45.175 45.175 44.337 0.838 RESID 59 (G): H 8.250 8.250 7.823 0.427 RESID 60 (E): N 120.238 120.238 120.767 -0.529 RESID 60 (E): HA 4.272 4.272 4.505 -0.233 RESID 60 (E): C 175.992 175.992 174.705 1.287 RESID 60 (E): CA 56.363 56.363 55.588 0.775 RESID 60 (E): CB 30.385 30.385 31.884 -1.499 RESID 60 (E): H 8.246 8.246 7.720 0.526 RESID 61 (W): N 123.067 123.067 123.511 -0.444 RESID 61 (W): HA 5.005 5.005 5.139 -0.134 RESID 61 (W): CA 54.905 54.905 56.007 -1.102 RESID 61 (W): CB 29.281 29.281 29.414 -0.133 RESID 61 (W): H 8.330 8.330 8.536 -0.206 RESID 62 (P): HA 4.534 4.534 4.386 0.148 RESID 62 (P): C 176.634 176.634 178.302 -1.668 RESID 62 (P): CA 63.352 63.352 64.932 -1.580 RESID 62 (P): CB 32.170 32.170 32.048 0.122 RESID 63 (N): N 118.290 118.290 116.893 1.397 RESID 63 (N): HA 4.732 4.732 4.640 0.092 RESID 63 (N): C 174.777 174.777 174.885 -0.108 RESID 63 (N): CA 53.081 53.081 53.588 -0.507 RESID 63 (N): CB 38.965 38.965 39.265 -0.300 RESID 63 (N): H 8.446 8.446 8.348 0.098 RESID 64 (L): N 123.853 123.853 120.667 3.186 RESID 64 (L): HA 4.695 4.695 4.223 0.472 RESID 64 (L): CA 53.262 53.262 54.493 -1.231 RESID 64 (L): CB 42.119 42.119 40.647 1.472 RESID 64 (L): H 8.197 8.197 7.826 0.371 RESID 65 (P): HA 4.495 4.495 4.493 0.002 RESID 65 (P): C 177.023 177.023 176.250 0.773 RESID 65 (P): CA 63.232 63.232 63.328 -0.096 RESID 65 (P): CB 31.994 31.994 32.471 -0.478 RESID 66 (S): N 116.096 116.096 116.110 -0.014 RESID 66 (S): HA 4.471 4.471 4.368 0.103 RESID 66 (S): C 174.769 174.769 175.283 -0.514 RESID 66 (S): CA 58.393 58.393 57.820 0.573 RESID 66 (S): CB 63.882 63.882 63.123 0.759 RESID 66 (S): H 8.434 8.434 7.835 0.599 RESID 67 (R): N 123.537 123.537 128.325 -4.788 RESID 67 (R): HA 4.457 4.457 4.481 -0.024 RESID 67 (R): C 175.819 175.819 176.220 -0.401 RESID 67 (R): CA 56.099 56.099 54.935 1.164 RESID 67 (R): CB 30.879 30.879 29.456 1.423 RESID 67 (R): H 8.476 8.476 8.647 -0.171 N HA C CA CB H RESID 3 (A): 0.859 0.046 -1.519 0.405 1.087 0.324 RESID 4 (L): 1.578 0.183 -0.392 -1.024 1.286 -0.573 RESID 5 (D): 2.085 -0.205 1.170 -0.395 -1.873 0.553 RESID 6 (F): 5.778 0.269 0.896 -0.005 -0.513 0.331 RESID 7 (T): 2.261 0.174 3.094 3.829 -0.710 1.117 RESID 8 (S): 7.442 -0.293 -0.232 2.082 -0.632 1.213 RESID 9 (C): -5.049 0.092 -1.682 -0.873 16.528 0.217 RESID 10 (A): -0.943 -0.201 0.505 1.711 0.840 -0.847 RESID 11 (R): -2.744 0.335 -0.456 -0.694 0.940 0.859 RESID 12 (M): -0.599 -0.418 -1.052 1.746 -0.304 0.275 RESID 13 (N): 2.339 0.234 0.220 0.604 0.609 0.973 RESID 14 (D): 3.029 0.130 0.952 0.486 -1.754 -0.023 RESID 15 (G): 0.666 ----- -0.614 0.131 ----- 0.567 RESID 16 (A): 1.351 0.125 2.108 0.565 -0.496 0.393 RESID 17 (L): 0.059 0.096 0.288 0.397 0.409 0.518 RESID 18 (G): 0.761 ----- -0.075 0.639 ----- -0.317 RESID 19 (A): -3.265 0.125 1.490 1.151 -0.104 -0.358 RESID 20 (K): -0.330 -0.142 0.927 0.893 0.541 0.038 RESID 21 (V): 2.454 0.254 1.269 -0.497 0.554 0.354 RESID 22 (A): 1.661 0.254 -1.286 -0.725 0.780 0.199 RESID 23 (Q): -1.479 -0.027 0.177 0.885 0.081 -0.329 RESID 24 (A): -2.952 0.138 0.984 0.393 0.042 -0.673 RESID 25 (A): 1.383 0.155 1.630 -0.166 -0.021 -0.083 RESID 26 (C): 0.025 0.480 -1.147 -6.461 10.452 0.679 RESID 27 (I): -0.369 -0.204 0.456 1.056 0.392 -0.199 RESID 28 (S): -2.075 -0.070 -0.298 0.263 -0.377 -0.353 RESID 29 (S): -1.861 -0.048 1.440 -0.965 0.326 0.481 RESID 30 (C): -1.737 0.223 0.416 -4.184 10.291 0.453 RESID 31 (K): 3.367 0.269 1.887 0.479 -0.255 0.427 RESID 32 (F): 2.489 0.248 -0.106 -0.545 -0.357 -0.342 RESID 33 (Q): 0.174 0.060 -1.726 0.347 0.890 -0.167 RESID 34 (N): -2.772 0.092 0.815 0.754 -0.335 0.284 RESID 35 (C): -0.367 0.598 -1.715 -2.575 17.678 0.026 RESID 36 (G): -3.128 ----- -1.221 -0.370 ----- -0.745 RESID 37 (T): -0.233 0.001 -0.930 -0.385 -2.145 0.060 RESID 38 (G): -0.542 ----- -1.146 1.526 ----- -0.333 RESID 39 (H): -4.035 0.014 -0.826 1.117 -0.340 -0.336 RESID 40 (C): -0.876 0.449 0.432 -5.597 14.671 0.183 RESID 41 (E): -3.940 0.017 -0.799 0.274 0.306 0.224 RESID 42 (R): -2.577 0.054 0.231 -0.411 -0.338 0.301 RESID 43 (R): -0.487 0.246 0.771 0.688 1.286 -0.623 RESID 44 (G): 3.736 ----- 0.958 1.857 ----- 0.391 RESID 45 (G): 0.382 ----- -0.817 -0.384 ----- -0.108 RESID 46 (R): 1.320 -0.048 ----- 1.014 0.081 0.235 RESID 47 (P): ----- 0.052 0.385 0.441 0.815 ----- RESID 48 (T): 5.196 0.031 -1.801 2.680 -0.622 0.782 RESID 49 (C): 1.678 0.423 -2.287 -2.662 10.414 -0.209 RESID 50 (V): 5.183 -0.363 1.707 1.032 -1.635 0.115 RESID 51 (C): -1.260 0.479 0.298 -5.387 9.726 -0.071 RESID 52 (S): -2.115 0.045 -0.756 0.637 -1.196 -0.388 RESID 53 (R): -0.927 0.064 1.707 0.355 0.636 0.021 RESID 54 (C): 2.876 0.129 -0.937 -1.566 14.001 0.821 RESID 55 (G): 0.876 ----- 0.195 0.306 ----- -0.018 RESID 56 (N): -1.128 0.046 1.077 -0.331 -0.397 0.499 RESID 57 (G): 1.370 ----- 1.297 0.522 ----- 0.139 RESID 58 (G): 1.413 ----- 0.510 0.298 ----- 0.099 RESID 59 (G): -3.682 ----- 1.210 0.838 ----- 0.427 RESID 60 (E): -0.529 -0.233 1.287 0.775 -1.499 0.526 RESID 61 (W): -0.444 -0.134 ----- -1.102 -0.133 -0.206 RESID 62 (P): ----- 0.148 -1.668 -1.580 0.122 ----- RESID 63 (N): 1.397 0.092 -0.108 -0.507 -0.300 0.098 RESID 64 (L): 3.186 0.472 ----- -1.231 1.472 0.371 RESID 65 (P): ----- 0.002 0.773 -0.096 -0.478 ----- RESID 66 (S): -0.014 0.103 -0.514 0.573 0.759 0.599 RESID 67 (R): -4.788 -0.024 -0.401 1.164 1.423 -0.171 DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 63 Average Difference: -0.168 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 76 Average Difference: -0.119 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 63 Average Difference: -0.099 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.738 ppm Count: 66 Average Difference: 0.089 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 5.090 ppm Count: 56 Average Difference: -1.833 +/- 4.791 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 63 Average Difference: -0.145 +/- 0.449 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 114.874 1.074 RESID 2 (S): HA 4.612 4.612 4.270 0.342 RESID 2 (S): C 173.852 173.852 173.397 0.455 RESID 2 (S): CA 58.197 58.197 58.286 -0.089 RESID 2 (S): CB 64.529 64.529 62.983 1.546 RESID 2 (S): H 8.666 8.666 8.284 0.382 RESID 3 (A): N 126.294 126.294 122.474 3.820 RESID 3 (A): HA 4.442 4.442 4.383 0.059 RESID 3 (A): C 176.714 176.714 177.096 -0.382 RESID 3 (A): CA 52.473 52.473 51.438 1.035 RESID 3 (A): CB 19.661 19.661 19.724 -0.063 RESID 3 (A): H 8.433 8.433 7.725 0.708 RESID 4 (L): N 121.327 121.327 117.235 4.092 RESID 4 (L): HA 4.567 4.567 4.457 0.110 RESID 4 (L): C 176.271 176.271 176.009 0.262 RESID 4 (L): CA 54.564 54.564 55.662 -1.098 RESID 4 (L): CB 43.766 43.766 42.431 1.335 RESID 4 (L): H 8.165 8.165 8.349 -0.184 RESID 5 (D): N 119.103 119.103 118.218 0.885 RESID 5 (D): HA 4.621 4.621 4.781 -0.160 RESID 5 (D): C 176.301 176.301 175.225 1.076 RESID 5 (D): CA 53.098 53.098 53.186 -0.088 RESID 5 (D): CB 42.169 42.169 42.732 -0.563 RESID 5 (D): H 8.097 8.097 7.821 0.276 RESID 6 (F): N 123.716 123.716 116.690 7.026 RESID 6 (F): HA 5.139 5.139 4.722 0.417 RESID 6 (F): C 176.266 176.266 174.821 1.445 RESID 6 (F): CA 57.768 57.768 58.052 -0.284 RESID 6 (F): CB 39.425 39.425 39.218 0.207 RESID 6 (F): H 8.841 8.841 8.372 0.469 RESID 7 (T): N 114.338 114.338 110.478 3.860 RESID 7 (T): HA 4.590 4.590 4.362 0.228 RESID 7 (T): C 177.294 177.294 175.555 1.739 RESID 7 (T): CA 63.423 63.423 59.791 3.632 RESID 7 (T): CB 70.175 70.175 71.182 -1.007 RESID 7 (T): H 8.809 8.809 6.980 1.829 RESID 8 (S): N 122.221 122.221 118.418 3.803 RESID 8 (S): HA 4.158 4.158 4.188 -0.030 RESID 8 (S): C 175.146 175.146 174.994 0.152 RESID 8 (S): CA 62.906 62.906 61.261 1.645 RESID 8 (S): CB 62.807 62.807 62.957 -0.150 RESID 8 (S): H 9.657 9.657 8.825 0.832 RESID 9 (C): N 113.381 113.381 117.525 -4.144 RESID 9 (C): HA 4.748 4.748 4.628 0.120 RESID 9 (C): C 174.389 174.389 176.319 -1.930 RESID 9 (C): CA 57.155 57.155 57.853 -0.698 RESID 9 (C): CB 41.841 41.841 24.934 16.907 RESID 9 (C): H 8.694 8.694 8.284 0.410 RESID 10 (A): N 123.467 123.467 124.727 -1.260 RESID 10 (A): HA 3.934 3.934 3.983 -0.049 RESID 10 (A): C 179.432 179.432 178.827 0.605 RESID 10 (A): CA 56.491 56.491 55.223 1.268 RESID 10 (A): CB 19.361 19.361 18.680 0.681 RESID 10 (A): H 7.344 7.344 7.981 -0.637 RESID 11 (R): N 114.563 114.563 117.468 -2.905 RESID 11 (R): HA 4.425 4.425 4.057 0.368 RESID 11 (R): C 177.471 177.471 178.247 -0.776 RESID 11 (R): CA 56.619 56.619 57.520 -0.901 RESID 11 (R): CB 29.728 29.728 28.901 0.827 RESID 11 (R): H 9.161 9.161 8.318 0.843 RESID 12 (M): N 115.606 115.606 115.830 -0.224 RESID 12 (M): HA 3.819 3.819 4.281 -0.462 RESID 12 (M): C 175.125 175.125 176.162 -1.037 RESID 12 (M): CA 59.617 59.617 57.980 1.637 RESID 12 (M): CB 32.017 32.017 32.187 -0.170 RESID 12 (M): H 7.976 7.976 7.668 0.307 RESID 13 (N): N 117.664 117.664 117.002 0.662 RESID 13 (N): HA 5.102 5.102 4.889 0.213 RESID 13 (N): C 175.540 175.540 175.038 0.502 RESID 13 (N): CA 53.516 53.516 54.039 -0.523 RESID 13 (N): CB 39.326 39.326 39.010 0.316 RESID 13 (N): H 8.714 8.714 7.802 0.912 RESID 14 (D): N 123.427 123.427 120.427 3.000 RESID 14 (D): HA 4.894 4.894 4.764 0.130 RESID 14 (D): C 176.553 176.553 175.615 0.938 RESID 14 (D): CA 53.211 53.211 52.790 0.421 RESID 14 (D): CB 39.655 39.655 41.509 -1.854 RESID 14 (D): H 8.057 8.057 7.842 0.215 RESID 15 (G): N 108.142 108.142 107.945 0.197 RESID 15 (G): C 173.718 173.718 174.471 -0.753 RESID 15 (G): CA 44.536 44.536 44.510 0.026 RESID 15 (G): H 7.833 7.833 7.365 0.468 RESID 16 (A): N 124.207 124.207 123.321 0.886 RESID 16 (A): HA 4.201 4.201 4.048 0.153 RESID 16 (A): C 181.227 181.227 179.115 2.112 RESID 16 (A): CA 55.357 55.357 54.871 0.486 RESID 16 (A): CB 18.438 18.438 18.886 -0.448 RESID 16 (A): H 8.706 8.706 8.287 0.419 RESID 17 (L): N 118.708 118.708 118.656 0.052 RESID 17 (L): HA 4.273 4.273 4.146 0.127 RESID 17 (L): C 179.193 179.193 178.972 0.221 RESID 17 (L): CA 57.614 57.614 57.233 0.381 RESID 17 (L): CB 41.410 41.410 40.989 0.422 RESID 17 (L): H 8.696 8.696 8.270 0.426 RESID 18 (G): N 107.929 107.929 107.049 0.880 RESID 18 (G): C 175.408 175.408 175.541 -0.133 RESID 18 (G): CA 47.877 47.877 47.174 0.703 RESID 18 (G): H 7.612 7.612 7.664 -0.052 RESID 19 (A): N 121.305 121.305 124.522 -3.217 RESID 19 (A): HA 4.026 4.026 3.888 0.138 RESID 19 (A): C 180.791 180.791 179.339 1.452 RESID 19 (A): CA 56.169 56.169 55.006 1.163 RESID 19 (A): CB 18.220 18.220 18.312 -0.092 RESID 19 (A): H 7.974 7.974 8.521 -0.547 RESID 20 (K): N 119.157 119.157 119.287 -0.130 RESID 20 (K): HA 4.199 4.199 4.382 -0.183 RESID 20 (K): C 179.882 179.882 178.982 0.900 RESID 20 (K): CA 59.545 59.545 58.671 0.874 RESID 20 (K): CB 32.808 32.808 32.255 0.553 RESID 20 (K): H 7.584 7.584 7.598 -0.014 RESID 21 (V): N 122.484 122.484 119.763 2.721 RESID 21 (V): HA 3.800 3.800 3.634 0.166 RESID 21 (V): C 178.980 178.980 177.965 1.015 RESID 21 (V): CA 66.162 66.162 66.072 0.090 RESID 21 (V): CB 32.062 32.062 30.961 1.101 RESID 21 (V): H 8.472 8.472 8.053 0.419 RESID 22 (A): N 124.043 124.043 122.855 1.188 RESID 22 (A): HA 4.452 4.452 4.232 0.220 RESID 22 (A): C 178.351 178.351 179.758 -1.407 RESID 22 (A): CA 54.379 54.379 55.106 -0.727 RESID 22 (A): CB 19.355 19.355 18.620 0.734 RESID 22 (A): H 8.750 8.750 8.630 0.120 RESID 23 (Q): N 117.277 117.277 118.894 -1.617 RESID 23 (Q): HA 4.036 4.036 4.043 -0.007 RESID 23 (Q): C 178.377 178.377 178.142 0.235 RESID 23 (Q): CA 59.385 59.385 58.551 0.834 RESID 23 (Q): CB 28.577 28.577 28.470 0.107 RESID 23 (Q): H 7.950 7.950 8.327 -0.377 RESID 24 (A): N 119.981 119.981 122.969 -2.988 RESID 24 (A): HA 4.163 4.163 3.952 0.211 RESID 24 (A): C 180.653 180.653 179.345 1.308 RESID 24 (A): CA 55.228 55.228 55.049 0.179 RESID 24 (A): CB 18.011 18.011 18.269 -0.258 RESID 24 (A): H 7.833 7.833 8.164 -0.331 RESID 25 (A): N 122.799 122.799 120.191 2.608 RESID 25 (A): HA 4.227 4.227 3.916 0.311 RESID 25 (A): C 180.617 180.617 178.606 2.011 RESID 25 (A): CA 55.126 55.126 55.449 -0.323 RESID 25 (A): CB 18.105 18.105 18.201 -0.096 RESID 25 (A): H 8.459 8.459 8.421 0.038 RESID 26 (C): N 118.932 118.932 118.914 0.018 RESID 26 (C): HA 4.713 4.713 4.182 0.531 RESID 26 (C): C 175.945 175.945 177.058 -1.113 RESID 26 (C): CA 55.572 55.572 62.059 -6.487 RESID 26 (C): CB 36.331 36.331 25.738 10.593 RESID 26 (C): H 8.691 8.691 8.050 0.641 RESID 27 (I): N 120.719 120.719 120.549 0.170 RESID 27 (I): HA 3.333 3.333 3.457 -0.124 RESID 27 (I): C 178.580 178.580 177.886 0.694 RESID 27 (I): CA 67.141 67.141 66.234 0.907 RESID 27 (I): CB 37.993 37.993 37.825 0.168 RESID 27 (I): H 8.617 8.617 8.629 -0.012 RESID 28 (S): N 113.943 113.943 115.958 -2.015 RESID 28 (S): HA 4.024 4.024 4.068 -0.044 RESID 28 (S): C 176.950 176.950 176.995 -0.045 RESID 28 (S): CA 62.789 62.789 62.057 0.732 RESID 28 (S): CB 62.250 62.250 62.807 -0.557 RESID 28 (S): H 7.979 7.979 8.069 -0.090 RESID 29 (S): N 117.700 117.700 118.754 -1.054 RESID 29 (S): HA 4.368 4.368 4.205 0.163 RESID 29 (S): C 178.416 178.416 176.641 1.775 RESID 29 (S): CA 61.091 61.091 62.078 -0.987 RESID 29 (S): CB 63.329 63.329 62.952 0.377 RESID 29 (S): H 8.398 8.398 7.821 0.577 RESID 30 (C): N 120.023 120.023 121.667 -1.644 RESID 30 (C): HA 4.446 4.446 4.209 0.237 RESID 30 (C): C 177.681 177.681 177.387 0.294 RESID 30 (C): CA 58.035 58.035 62.212 -4.177 RESID 30 (C): CB 36.392 36.392 26.135 10.257 RESID 30 (C): H 8.847 8.847 8.376 0.471 RESID 31 (K): N 124.288 124.288 120.623 3.665 RESID 31 (K): HA 4.538 4.538 4.339 0.199 RESID 31 (K): C 181.518 181.518 179.751 1.767 RESID 31 (K): CA 59.789 59.789 59.331 0.458 RESID 31 (K): CB 31.860 31.860 32.220 -0.360 RESID 31 (K): H 8.640 8.640 8.194 0.446 RESID 32 (F): N 121.183 121.183 120.238 0.945 RESID 32 (F): HA 4.513 4.513 4.271 0.242 RESID 32 (F): C 176.834 176.834 176.538 0.296 RESID 32 (F): CA 60.721 60.721 61.127 -0.405 RESID 32 (F): CB 38.682 38.682 39.319 -0.637 RESID 32 (F): H 8.033 8.033 8.577 -0.544 RESID 33 (Q): N 116.602 116.602 115.863 0.739 RESID 33 (Q): HA 4.450 4.450 4.306 0.144 RESID 33 (Q): C 174.236 174.236 175.629 -1.393 RESID 33 (Q): CA 55.176 55.176 54.645 0.531 RESID 33 (Q): CB 29.401 29.401 28.632 0.769 RESID 33 (Q): H 7.482 7.482 7.624 -0.142 RESID 34 (N): N 113.176 113.176 116.462 -3.286 RESID 34 (N): HA 4.441 4.441 4.312 0.129 RESID 34 (N): C 174.477 174.477 173.401 1.076 RESID 34 (N): CA 54.625 54.625 53.859 0.766 RESID 34 (N): CB 36.774 36.774 37.202 -0.428 RESID 34 (N): H 8.053 8.053 7.793 0.260 RESID 35 (C): N 115.883 115.883 116.512 -0.629 RESID 35 (C): HA 5.286 5.286 5.084 0.202 RESID 35 (C): C 174.469 174.469 176.384 -1.915 RESID 35 (C): CA 55.882 55.882 57.765 -1.883 RESID 35 (C): CB 46.807 46.807 29.638 17.169 RESID 35 (C): H 8.207 8.207 8.137 0.070 RESID 36 (G): N 109.186 109.186 112.233 -3.047 RESID 36 (G): C 173.089 173.089 174.070 -0.981 RESID 36 (G): CA 46.750 46.750 47.094 -0.345 RESID 36 (G): H 8.323 8.323 9.076 -0.753 RESID 37 (T): N 111.632 111.632 111.683 -0.051 RESID 37 (T): HA 4.488 4.488 4.552 -0.064 RESID 37 (T): C 171.669 171.669 172.433 -0.764 RESID 37 (T): CA 60.637 60.637 60.734 -0.097 RESID 37 (T): CB 68.679 68.679 70.360 -1.681 RESID 37 (T): H 7.840 7.840 7.899 -0.059 RESID 38 (G): N 107.766 107.766 108.718 -0.952 RESID 38 (G): C 171.421 171.421 172.569 -1.148 RESID 38 (G): CA 46.735 46.735 45.178 1.557 RESID 38 (G): H 7.900 7.900 8.346 -0.446 RESID 39 (H): N 114.736 114.736 118.665 -3.929 RESID 39 (H): HA 4.984 4.984 5.017 -0.033 RESID 39 (H): C 172.300 172.300 173.258 -0.958 RESID 39 (H): CA 55.280 55.280 54.205 1.075 RESID 39 (H): CB 32.062 32.062 32.674 -0.612 RESID 39 (H): H 8.556 8.556 8.760 -0.204 RESID 40 (C): N 120.829 120.829 121.559 -0.730 RESID 40 (C): HA 5.548 5.548 5.103 0.445 RESID 40 (C): C 175.262 175.262 174.767 0.495 RESID 40 (C): CA 53.750 53.750 59.266 -5.516 RESID 40 (C): CB 40.792 40.792 26.251 14.541 RESID 40 (C): H 9.171 9.171 8.939 0.232 RESID 41 (E): N 121.498 121.498 125.101 -3.603 RESID 41 (E): HA 4.736 4.736 4.722 0.014 RESID 41 (E): C 174.513 174.513 175.166 -0.653 RESID 41 (E): CA 55.025 55.025 54.723 0.302 RESID 41 (E): CB 34.294 34.294 34.259 0.035 RESID 41 (E): H 9.526 9.526 9.289 0.237 RESID 42 (R): N 123.685 123.685 125.868 -2.183 RESID 42 (R): HA 4.695 4.695 4.602 0.093 RESID 42 (R): C 175.923 175.923 175.705 0.218 RESID 42 (R): CA 56.011 56.011 56.239 -0.228 RESID 42 (R): CB 30.394 30.394 30.705 -0.311 RESID 42 (R): H 9.092 9.092 8.730 0.362 RESID 43 (R): N 124.944 124.944 125.182 -0.238 RESID 43 (R): HA 4.756 4.756 4.474 0.282 RESID 43 (R): C 177.302 177.302 176.708 0.594 RESID 43 (R): CA 55.066 55.066 53.853 1.213 RESID 43 (R): CB 31.982 31.982 29.851 2.131 RESID 43 (R): H 8.327 8.327 8.974 -0.647 RESID 44 (G): N 118.484 118.484 114.972 3.512 RESID 44 (G): C 175.739 175.739 174.683 1.056 RESID 44 (G): CA 47.205 47.205 45.437 1.768 RESID 44 (G): H 9.479 9.479 9.115 0.364 RESID 45 (G): N 104.870 104.870 104.915 -0.045 RESID 45 (G): C 173.882 173.882 175.133 -1.251 RESID 45 (G): CA 44.950 44.950 45.137 -0.187 RESID 45 (G): H 8.602 8.602 8.744 -0.142 RESID 46 (R): N 120.611 120.611 121.561 -0.950 RESID 46 (R): HA 4.951 4.951 4.880 0.071 RESID 46 (R): CA 53.238 53.238 52.498 0.740 RESID 46 (R): CB 31.845 31.845 29.710 2.135 RESID 46 (R): H 7.794 7.794 7.633 0.162 RESID 47 (P): HA 4.485 4.485 4.502 -0.017 RESID 47 (P): C 176.600 176.600 175.711 0.889 RESID 47 (P): CA 63.355 63.355 63.682 -0.327 RESID 47 (P): CB 32.165 32.165 31.241 0.924 RESID 48 (T): N 125.296 125.296 120.934 4.362 RESID 48 (T): HA 4.546 4.546 4.533 0.013 RESID 48 (T): C 171.198 171.198 172.884 -1.686 RESID 48 (T): CA 63.415 63.415 60.821 2.594 RESID 48 (T): CB 71.932 71.932 72.553 -0.621 RESID 48 (T): H 9.526 9.526 9.080 0.446 RESID 49 (C): N 126.782 126.782 125.485 1.297 RESID 49 (C): HA 4.969 4.969 4.565 0.404 RESID 49 (C): C 172.343 172.343 174.914 -2.571 RESID 49 (C): CA 54.970 54.970 57.696 -2.726 RESID 49 (C): CB 36.652 36.652 26.137 10.515 RESID 49 (C): H 8.551 8.551 8.763 -0.212 RESID 50 (V): N 131.341 131.341 126.441 4.900 RESID 50 (V): HA 4.204 4.204 4.488 -0.284 RESID 50 (V): C 175.783 175.783 174.167 1.616 RESID 50 (V): CA 61.364 61.364 60.718 0.646 RESID 50 (V): CB 32.850 32.850 33.450 -0.600 RESID 50 (V): H 8.834 8.834 8.399 0.435 RESID 51 (C): N 124.963 124.963 126.705 -1.742 RESID 51 (C): HA 5.551 5.551 5.127 0.424 RESID 51 (C): C 175.266 175.266 174.971 0.295 RESID 51 (C): CA 53.045 53.045 58.102 -5.058 RESID 51 (C): CB 37.991 37.991 28.780 9.211 RESID 51 (C): H 8.707 8.707 8.819 -0.112 RESID 52 (S): N 115.877 115.877 117.447 -1.570 RESID 52 (S): HA 4.754 4.754 4.721 0.033 RESID 52 (S): C 172.533 172.533 173.784 -1.251 RESID 52 (S): CA 57.703 57.703 57.411 0.292 RESID 52 (S): CB 64.838 64.838 66.044 -1.206 RESID 52 (S): H 8.616 8.616 9.114 -0.498 RESID 53 (R): N 116.612 116.612 119.321 -2.709 RESID 53 (R): HA 4.016 4.016 3.961 0.055 RESID 53 (R): C 177.808 177.808 175.318 2.490 RESID 53 (R): CA 57.008 57.008 56.621 0.387 RESID 53 (R): CB 27.539 27.539 27.789 -0.250 RESID 53 (R): H 8.847 8.847 8.790 0.057 RESID 54 (C): N 119.474 119.474 116.749 2.725 RESID 54 (C): HA 4.999 4.999 5.393 -0.394 RESID 54 (C): C 175.666 175.666 176.510 -0.844 RESID 54 (C): CA 56.833 56.833 58.447 -1.614 RESID 54 (C): CB 43.446 43.446 30.535 12.911 RESID 54 (C): H 8.785 8.785 8.475 0.310 RESID 55 (G): N 110.933 110.933 108.226 2.707 RESID 55 (G): C 174.020 174.020 172.911 1.109 RESID 55 (G): CA 45.636 45.636 45.589 0.047 RESID 55 (G): H 8.615 8.615 8.678 -0.063 RESID 56 (N): N 118.995 118.995 117.965 1.030 RESID 56 (N): HA 4.803 4.803 4.852 -0.049 RESID 56 (N): C 176.160 176.160 175.803 0.357 RESID 56 (N): CA 53.236 53.236 52.827 0.409 RESID 56 (N): CB 38.960 38.960 40.087 -1.127 RESID 56 (N): H 8.587 8.587 7.851 0.736 RESID 57 (G): N 109.741 109.741 109.176 0.565 RESID 57 (G): C 174.914 174.914 174.335 0.579 RESID 57 (G): CA 45.570 45.570 45.451 0.119 RESID 57 (G): H 8.584 8.584 8.641 -0.057 RESID 58 (G): N 108.896 108.896 109.158 -0.262 RESID 58 (G): C 174.748 174.748 175.945 -1.197 RESID 58 (G): CA 45.510 45.510 44.955 0.555 RESID 58 (G): H 8.370 8.370 7.697 0.673 RESID 59 (G): N 108.706 108.706 108.625 0.081 RESID 59 (G): C 173.892 173.892 174.270 -0.378 RESID 59 (G): CA 45.175 45.175 46.814 -1.639 RESID 59 (G): H 8.250 8.250 8.927 -0.677 RESID 60 (E): N 120.238 120.238 118.076 2.162 RESID 60 (E): HA 4.272 4.272 4.312 -0.040 RESID 60 (E): C 175.992 175.992 175.946 0.046 RESID 60 (E): CA 56.363 56.363 55.771 0.592 RESID 60 (E): CB 30.385 30.385 31.457 -1.073 RESID 60 (E): H 8.246 8.246 7.910 0.336 RESID 61 (W): N 123.067 123.067 124.488 -1.421 RESID 61 (W): HA 5.005 5.005 4.903 0.102 RESID 61 (W): CA 54.905 54.905 55.729 -0.824 RESID 61 (W): CB 29.281 29.281 29.220 0.061 RESID 61 (W): H 8.330 8.330 7.479 0.851 RESID 62 (P): HA 4.534 4.534 4.495 0.039 RESID 62 (P): C 176.634 176.634 176.634 0.000 RESID 62 (P): CA 63.352 63.352 63.156 0.196 RESID 62 (P): CB 32.170 32.170 31.194 0.976 RESID 63 (N): N 118.290 118.290 122.279 -3.989 RESID 63 (N): HA 4.732 4.732 4.368 0.364 RESID 63 (N): C 174.777 174.777 174.169 0.608 RESID 63 (N): CA 53.081 53.081 54.201 -1.120 RESID 63 (N): CB 38.965 38.965 38.168 0.797 RESID 63 (N): H 8.446 8.446 8.527 -0.081 RESID 64 (L): N 123.853 123.853 116.378 7.475 RESID 64 (L): HA 4.695 4.695 4.102 0.593 RESID 64 (L): CA 53.262 53.262 54.410 -1.147 RESID 64 (L): CB 42.119 42.119 40.882 1.238 RESID 64 (L): H 8.197 8.197 7.572 0.625 RESID 65 (P): HA 4.495 4.495 4.652 -0.157 RESID 65 (P): C 177.023 177.023 176.777 0.246 RESID 65 (P): CA 63.232 63.232 62.196 1.036 RESID 65 (P): CB 31.994 31.994 32.310 -0.316 RESID 66 (S): N 116.096 116.096 117.192 -1.096 RESID 66 (S): HA 4.471 4.471 4.518 -0.047 RESID 66 (S): C 174.769 174.769 175.249 -0.480 RESID 66 (S): CA 58.393 58.393 58.141 0.252 RESID 66 (S): CB 63.882 63.882 63.674 0.208 RESID 66 (S): H 8.434 8.434 8.347 0.087 RESID 67 (R): N 123.537 123.537 121.383 2.154 RESID 67 (R): HA 4.457 4.457 4.476 -0.019 RESID 67 (R): C 175.819 175.819 176.656 -0.837 RESID 67 (R): CA 56.099 56.099 56.388 -0.289 RESID 67 (R): CB 30.879 30.879 30.335 0.544 RESID 67 (R): H 8.476 8.476 8.742 -0.266 N HA C CA CB H RESID 3 (A): 3.820 0.059 -0.382 1.035 -0.063 0.708 RESID 4 (L): 4.092 0.110 0.262 -1.098 1.335 -0.184 RESID 5 (D): 0.885 -0.160 1.076 -0.088 -0.563 0.276 RESID 6 (F): 7.026 0.417 1.445 -0.284 0.207 0.469 RESID 7 (T): 3.860 0.228 1.739 3.632 -1.007 1.829 RESID 8 (S): 3.803 -0.030 0.152 1.645 -0.150 0.832 RESID 9 (C): -4.144 0.120 -1.930 -0.698 16.907 0.410 RESID 10 (A): -1.260 -0.049 0.605 1.268 0.681 -0.637 RESID 11 (R): -2.905 0.368 -0.776 -0.901 0.827 0.843 RESID 12 (M): -0.224 -0.462 -1.037 1.637 -0.170 0.307 RESID 13 (N): 0.662 0.213 0.502 -0.523 0.316 0.912 RESID 14 (D): 3.000 0.130 0.938 0.421 -1.854 0.215 RESID 15 (G): 0.197 ----- -0.753 0.026 ----- 0.468 RESID 16 (A): 0.886 0.153 2.112 0.486 -0.448 0.419 RESID 17 (L): 0.052 0.127 0.221 0.381 0.422 0.426 RESID 18 (G): 0.880 ----- -0.133 0.703 ----- -0.052 RESID 19 (A): -3.217 0.138 1.452 1.163 -0.092 -0.547 RESID 20 (K): -0.130 -0.183 0.900 0.874 0.553 -0.014 RESID 21 (V): 2.721 0.166 1.015 0.090 1.101 0.419 RESID 22 (A): 1.188 0.220 -1.407 -0.727 0.734 0.120 RESID 23 (Q): -1.617 -0.007 0.235 0.834 0.107 -0.377 RESID 24 (A): -2.988 0.211 1.308 0.179 -0.258 -0.331 RESID 25 (A): 2.608 0.311 2.011 -0.323 -0.096 0.038 RESID 26 (C): 0.018 0.531 -1.113 -6.487 10.593 0.641 RESID 27 (I): 0.170 -0.124 0.694 0.907 0.168 -0.012 RESID 28 (S): -2.015 -0.044 -0.045 0.732 -0.557 -0.090 RESID 29 (S): -1.054 0.163 1.775 -0.987 0.377 0.577 RESID 30 (C): -1.644 0.237 0.294 -4.177 10.257 0.471 RESID 31 (K): 3.665 0.199 1.767 0.458 -0.360 0.446 RESID 32 (F): 0.945 0.242 0.296 -0.405 -0.637 -0.544 RESID 33 (Q): 0.739 0.144 -1.393 0.531 0.769 -0.142 RESID 34 (N): -3.286 0.129 1.076 0.766 -0.428 0.260 RESID 35 (C): -0.629 0.202 -1.915 -1.883 17.169 0.070 RESID 36 (G): -3.047 ----- -0.981 -0.345 ----- -0.753 RESID 37 (T): -0.051 -0.064 -0.764 -0.097 -1.681 -0.059 RESID 38 (G): -0.952 ----- -1.148 1.557 ----- -0.446 RESID 39 (H): -3.929 -0.033 -0.958 1.075 -0.612 -0.204 RESID 40 (C): -0.730 0.445 0.495 -5.516 14.541 0.232 RESID 41 (E): -3.603 0.014 -0.653 0.302 0.035 0.237 RESID 42 (R): -2.183 0.093 0.218 -0.228 -0.311 0.362 RESID 43 (R): -0.238 0.282 0.594 1.213 2.131 -0.647 RESID 44 (G): 3.512 ----- 1.056 1.768 ----- 0.364 RESID 45 (G): -0.045 ----- -1.251 -0.187 ----- -0.142 RESID 46 (R): -0.950 0.071 ----- 0.740 2.135 0.162 RESID 47 (P): ----- -0.017 0.889 -0.327 0.924 ----- RESID 48 (T): 4.362 0.013 -1.686 2.594 -0.621 0.446 RESID 49 (C): 1.297 0.404 -2.571 -2.726 10.515 -0.212 RESID 50 (V): 4.900 -0.284 1.616 0.646 -0.600 0.435 RESID 51 (C): -1.742 0.424 0.295 -5.058 9.211 -0.112 RESID 52 (S): -1.570 0.033 -1.251 0.292 -1.206 -0.498 RESID 53 (R): -2.709 0.055 2.490 0.387 -0.250 0.057 RESID 54 (C): 2.725 -0.394 -0.844 -1.614 12.911 0.310 RESID 55 (G): 2.707 ----- 1.109 0.047 ----- -0.063 RESID 56 (N): 1.030 -0.049 0.357 0.409 -1.127 0.736 RESID 57 (G): 0.565 ----- 0.579 0.119 ----- -0.057 RESID 58 (G): -0.262 ----- -1.197 0.555 ----- 0.673 RESID 59 (G): 0.081 ----- -0.378 -1.639 ----- -0.677 RESID 60 (E): 2.162 -0.040 0.046 0.592 -1.073 0.336 RESID 61 (W): -1.421 0.102 ----- -0.824 0.061 0.851 RESID 62 (P): ----- 0.039 0.000 0.196 0.976 ----- RESID 63 (N): -3.989 0.364 0.608 -1.120 0.797 -0.081 RESID 64 (L): 7.475 0.593 ----- -1.147 1.238 0.625 RESID 65 (P): ----- -0.157 0.246 1.036 -0.316 ----- RESID 66 (S): -1.096 -0.047 -0.480 0.252 0.208 0.087 RESID 67 (R): 2.154 -0.019 -0.837 -0.289 0.544 -0.266 DATA CS_STAT_INFO N RMS: 2.634 ppm Count: 63 Average Difference: -0.343 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 76 Average Difference: -0.128 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 63 Average Difference: -0.112 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.678 ppm Count: 66 Average Difference: 0.125 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 5.014 ppm Count: 56 Average Difference: -1.890 +/- 4.686 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 63 Average Difference: -0.164 +/- 0.470 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 116.935 -0.987 RESID 2 (S): HA 4.612 4.612 4.507 0.105 RESID 2 (S): C 173.852 173.852 173.638 0.214 RESID 2 (S): CA 58.197 58.197 58.095 0.102 RESID 2 (S): CB 64.529 64.529 62.572 1.957 RESID 2 (S): H 8.666 8.666 8.500 0.166 RESID 3 (A): N 126.294 126.294 124.335 1.959 RESID 3 (A): HA 4.442 4.442 4.692 -0.250 RESID 3 (A): C 176.714 176.714 177.248 -0.534 RESID 3 (A): CA 52.473 52.473 51.786 0.687 RESID 3 (A): CB 19.661 19.661 20.626 -0.965 RESID 3 (A): H 8.433 8.433 7.817 0.616 RESID 4 (L): N 121.327 121.327 119.815 1.512 RESID 4 (L): HA 4.567 4.567 4.325 0.242 RESID 4 (L): C 176.271 176.271 176.040 0.231 RESID 4 (L): CA 54.564 54.564 56.041 -1.477 RESID 4 (L): CB 43.766 43.766 42.006 1.760 RESID 4 (L): H 8.165 8.165 8.499 -0.334 RESID 5 (D): N 119.103 119.103 117.251 1.852 RESID 5 (D): HA 4.621 4.621 4.797 -0.176 RESID 5 (D): C 176.301 176.301 175.296 1.005 RESID 5 (D): CA 53.098 53.098 52.932 0.166 RESID 5 (D): CB 42.169 42.169 42.621 -0.452 RESID 5 (D): H 8.097 8.097 8.131 -0.034 RESID 6 (F): N 123.716 123.716 116.348 7.368 RESID 6 (F): HA 5.139 5.139 4.769 0.370 RESID 6 (F): C 176.266 176.266 174.756 1.510 RESID 6 (F): CA 57.768 57.768 57.569 0.199 RESID 6 (F): CB 39.425 39.425 40.138 -0.713 RESID 6 (F): H 8.841 8.841 7.826 1.015 RESID 7 (T): N 114.338 114.338 114.162 0.176 RESID 7 (T): HA 4.590 4.590 4.446 0.144 RESID 7 (T): C 177.294 177.294 175.659 1.635 RESID 7 (T): CA 63.423 63.423 59.599 3.824 RESID 7 (T): CB 70.175 70.175 69.978 0.197 RESID 7 (T): H 8.809 8.809 7.003 1.806 RESID 8 (S): N 122.221 122.221 121.554 0.667 RESID 8 (S): HA 4.158 4.158 4.350 -0.192 RESID 8 (S): C 175.146 175.146 174.561 0.585 RESID 8 (S): CA 62.906 62.906 60.632 2.274 RESID 8 (S): CB 62.807 62.807 63.362 -0.555 RESID 8 (S): H 9.657 9.657 8.870 0.787 RESID 9 (C): N 113.381 113.381 118.319 -4.938 RESID 9 (C): HA 4.748 4.748 4.684 0.064 RESID 9 (C): C 174.389 174.389 176.090 -1.701 RESID 9 (C): CA 57.155 57.155 57.694 -0.539 RESID 9 (C): CB 41.841 41.841 25.163 16.678 RESID 9 (C): H 8.694 8.694 7.776 0.918 RESID 10 (A): N 123.467 123.467 125.048 -1.581 RESID 10 (A): HA 3.934 3.934 3.948 -0.014 RESID 10 (A): C 179.432 179.432 178.601 0.831 RESID 10 (A): CA 56.491 56.491 55.426 1.065 RESID 10 (A): CB 19.361 19.361 18.519 0.842 RESID 10 (A): H 7.344 7.344 7.468 -0.124 RESID 11 (R): N 114.563 114.563 116.819 -2.256 RESID 11 (R): HA 4.425 4.425 4.115 0.310 RESID 11 (R): C 177.471 177.471 177.709 -0.238 RESID 11 (R): CA 56.619 56.619 57.629 -1.010 RESID 11 (R): CB 29.728 29.728 28.853 0.875 RESID 11 (R): H 9.161 9.161 8.414 0.747 RESID 12 (M): N 115.606 115.606 117.466 -1.860 RESID 12 (M): HA 3.819 3.819 4.238 -0.419 RESID 12 (M): C 175.125 175.125 176.040 -0.915 RESID 12 (M): CA 59.617 59.617 57.952 1.665 RESID 12 (M): CB 32.017 32.017 32.333 -0.316 RESID 12 (M): H 7.976 7.976 7.808 0.168 RESID 13 (N): N 117.664 117.664 114.860 2.804 RESID 13 (N): HA 5.102 5.102 4.848 0.254 RESID 13 (N): C 175.540 175.540 175.433 0.107 RESID 13 (N): CA 53.516 53.516 52.854 0.662 RESID 13 (N): CB 39.326 39.326 38.696 0.630 RESID 13 (N): H 8.714 8.714 7.675 1.039 RESID 14 (D): N 123.427 123.427 120.644 2.783 RESID 14 (D): HA 4.894 4.894 4.732 0.162 RESID 14 (D): C 176.553 176.553 175.685 0.868 RESID 14 (D): CA 53.211 53.211 52.800 0.411 RESID 14 (D): CB 39.655 39.655 41.209 -1.554 RESID 14 (D): H 8.057 8.057 8.057 -0.000 RESID 15 (G): N 108.142 108.142 107.453 0.689 RESID 15 (G): C 173.718 173.718 174.458 -0.740 RESID 15 (G): CA 44.536 44.536 44.271 0.265 RESID 15 (G): H 7.833 7.833 7.211 0.622 RESID 16 (A): N 124.207 124.207 123.086 1.121 RESID 16 (A): HA 4.201 4.201 4.043 0.158 RESID 16 (A): C 181.227 181.227 179.102 2.125 RESID 16 (A): CA 55.357 55.357 54.945 0.412 RESID 16 (A): CB 18.438 18.438 18.938 -0.500 RESID 16 (A): H 8.706 8.706 8.327 0.379 RESID 17 (L): N 118.708 118.708 118.702 0.006 RESID 17 (L): HA 4.273 4.273 4.132 0.141 RESID 17 (L): C 179.193 179.193 178.950 0.243 RESID 17 (L): CA 57.614 57.614 57.376 0.238 RESID 17 (L): CB 41.410 41.410 40.897 0.513 RESID 17 (L): H 8.696 8.696 8.219 0.477 RESID 18 (G): N 107.929 107.929 106.908 1.021 RESID 18 (G): C 175.408 175.408 175.541 -0.133 RESID 18 (G): CA 47.877 47.877 47.137 0.740 RESID 18 (G): H 7.612 7.612 8.155 -0.543 RESID 19 (A): N 121.305 121.305 124.757 -3.452 RESID 19 (A): HA 4.026 4.026 3.878 0.148 RESID 19 (A): C 180.791 180.791 179.427 1.364 RESID 19 (A): CA 56.169 56.169 55.041 1.127 RESID 19 (A): CB 18.220 18.220 18.343 -0.123 RESID 19 (A): H 7.974 7.974 8.323 -0.349 RESID 20 (K): N 119.157 119.157 119.075 0.082 RESID 20 (K): HA 4.199 4.199 4.471 -0.272 RESID 20 (K): C 179.882 179.882 179.260 0.622 RESID 20 (K): CA 59.545 59.545 58.645 0.900 RESID 20 (K): CB 32.808 32.808 32.239 0.569 RESID 20 (K): H 7.584 7.584 7.554 0.030 RESID 21 (V): N 122.484 122.484 120.199 2.285 RESID 21 (V): HA 3.800 3.800 3.573 0.227 RESID 21 (V): C 178.980 178.980 177.550 1.430 RESID 21 (V): CA 66.162 66.162 66.581 -0.419 RESID 21 (V): CB 32.062 32.062 31.532 0.530 RESID 21 (V): H 8.472 8.472 8.033 0.439 RESID 22 (A): N 124.043 124.043 122.870 1.173 RESID 22 (A): HA 4.452 4.452 4.191 0.261 RESID 22 (A): C 178.351 178.351 179.645 -1.294 RESID 22 (A): CA 54.379 54.379 55.138 -0.759 RESID 22 (A): CB 19.355 19.355 18.554 0.801 RESID 22 (A): H 8.750 8.750 8.531 0.219 RESID 23 (Q): N 117.277 117.277 118.712 -1.435 RESID 23 (Q): HA 4.036 4.036 4.048 -0.012 RESID 23 (Q): C 178.377 178.377 178.145 0.232 RESID 23 (Q): CA 59.385 59.385 58.569 0.816 RESID 23 (Q): CB 28.577 28.577 28.423 0.154 RESID 23 (Q): H 7.950 7.950 8.272 -0.322 RESID 24 (A): N 119.981 119.981 122.776 -2.795 RESID 24 (A): HA 4.163 4.163 4.045 0.118 RESID 24 (A): C 180.653 180.653 179.679 0.974 RESID 24 (A): CA 55.228 55.228 54.748 0.480 RESID 24 (A): CB 18.011 18.011 17.989 0.022 RESID 24 (A): H 7.833 7.833 7.963 -0.130 RESID 25 (A): N 122.799 122.799 121.567 1.232 RESID 25 (A): HA 4.227 4.227 4.103 0.124 RESID 25 (A): C 180.617 180.617 179.316 1.301 RESID 25 (A): CA 55.126 55.126 55.213 -0.087 RESID 25 (A): CB 18.105 18.105 18.203 -0.098 RESID 25 (A): H 8.459 8.459 8.550 -0.092 RESID 26 (C): N 118.932 118.932 118.730 0.202 RESID 26 (C): HA 4.713 4.713 4.214 0.499 RESID 26 (C): C 175.945 175.945 177.042 -1.097 RESID 26 (C): CA 55.572 55.572 61.881 -6.309 RESID 26 (C): CB 36.331 36.331 25.823 10.508 RESID 26 (C): H 8.691 8.691 8.124 0.567 RESID 27 (I): N 120.719 120.719 121.251 -0.532 RESID 27 (I): HA 3.333 3.333 3.531 -0.198 RESID 27 (I): C 178.580 178.580 178.119 0.461 RESID 27 (I): CA 67.141 67.141 66.120 1.021 RESID 27 (I): CB 37.993 37.993 37.650 0.343 RESID 27 (I): H 8.617 8.617 8.713 -0.096 RESID 28 (S): N 113.943 113.943 115.191 -1.248 RESID 28 (S): HA 4.024 4.024 3.973 0.051 RESID 28 (S): C 176.950 176.950 177.026 -0.076 RESID 28 (S): CA 62.789 62.789 62.348 0.441 RESID 28 (S): CB 62.250 62.250 62.558 -0.308 RESID 28 (S): H 7.979 7.979 8.374 -0.395 RESID 29 (S): N 117.700 117.700 118.354 -0.654 RESID 29 (S): HA 4.368 4.368 4.413 -0.045 RESID 29 (S): C 178.416 178.416 176.872 1.544 RESID 29 (S): CA 61.091 61.091 61.777 -0.686 RESID 29 (S): CB 63.329 63.329 63.248 0.081 RESID 29 (S): H 8.398 8.398 7.934 0.464 RESID 30 (C): N 120.023 120.023 121.290 -1.267 RESID 30 (C): HA 4.446 4.446 4.225 0.221 RESID 30 (C): C 177.681 177.681 177.523 0.158 RESID 30 (C): CA 58.035 58.035 61.938 -3.903 RESID 30 (C): CB 36.392 36.392 26.024 10.368 RESID 30 (C): H 8.847 8.847 8.432 0.415 RESID 31 (K): N 124.288 124.288 120.920 3.368 RESID 31 (K): HA 4.538 4.538 4.313 0.225 RESID 31 (K): C 181.518 181.518 179.673 1.845 RESID 31 (K): CA 59.789 59.789 59.266 0.523 RESID 31 (K): CB 31.860 31.860 32.112 -0.252 RESID 31 (K): H 8.640 8.640 8.238 0.402 RESID 32 (F): N 121.183 121.183 118.995 2.188 RESID 32 (F): HA 4.513 4.513 4.277 0.236 RESID 32 (F): C 176.834 176.834 176.949 -0.115 RESID 32 (F): CA 60.721 60.721 61.143 -0.422 RESID 32 (F): CB 38.682 38.682 38.913 -0.232 RESID 32 (F): H 8.033 8.033 8.377 -0.344 RESID 33 (Q): N 116.602 116.602 116.231 0.371 RESID 33 (Q): HA 4.450 4.450 4.364 0.086 RESID 33 (Q): C 174.236 174.236 175.906 -1.670 RESID 33 (Q): CA 55.176 55.176 54.859 0.317 RESID 33 (Q): CB 29.401 29.401 28.319 1.082 RESID 33 (Q): H 7.482 7.482 7.581 -0.099 RESID 34 (N): N 113.176 113.176 115.896 -2.720 RESID 34 (N): HA 4.441 4.441 4.358 0.083 RESID 34 (N): C 174.477 174.477 173.660 0.817 RESID 34 (N): CA 54.625 54.625 53.867 0.758 RESID 34 (N): CB 36.774 36.774 37.124 -0.350 RESID 34 (N): H 8.053 8.053 7.780 0.273 RESID 35 (C): N 115.883 115.883 116.433 -0.550 RESID 35 (C): HA 5.286 5.286 4.865 0.421 RESID 35 (C): C 174.469 174.469 176.198 -1.729 RESID 35 (C): CA 55.882 55.882 58.275 -2.393 RESID 35 (C): CB 46.807 46.807 28.919 17.889 RESID 35 (C): H 8.207 8.207 8.265 -0.058 RESID 36 (G): N 109.186 109.186 111.688 -2.502 RESID 36 (G): C 173.089 173.089 173.906 -0.817 RESID 36 (G): CA 46.750 46.750 46.766 -0.016 RESID 36 (G): H 8.323 8.323 8.911 -0.588 RESID 37 (T): N 111.632 111.632 111.948 -0.316 RESID 37 (T): HA 4.488 4.488 4.522 -0.034 RESID 37 (T): C 171.669 171.669 172.425 -0.756 RESID 37 (T): CA 60.637 60.637 60.686 -0.049 RESID 37 (T): CB 68.679 68.679 70.544 -1.865 RESID 37 (T): H 7.840 7.840 7.859 -0.019 RESID 38 (G): N 107.766 107.766 109.267 -1.501 RESID 38 (G): C 171.421 171.421 172.581 -1.160 RESID 38 (G): CA 46.735 46.735 45.102 1.633 RESID 38 (G): H 7.900 7.900 8.351 -0.451 RESID 39 (H): N 114.736 114.736 118.854 -4.118 RESID 39 (H): HA 4.984 4.984 5.025 -0.041 RESID 39 (H): C 172.300 172.300 173.208 -0.908 RESID 39 (H): CA 55.280 55.280 54.205 1.075 RESID 39 (H): CB 32.062 32.062 32.497 -0.435 RESID 39 (H): H 8.556 8.556 8.581 -0.025 RESID 40 (C): N 120.829 120.829 121.487 -0.658 RESID 40 (C): HA 5.548 5.548 5.119 0.429 RESID 40 (C): C 175.262 175.262 174.825 0.437 RESID 40 (C): CA 53.750 53.750 58.927 -5.177 RESID 40 (C): CB 40.792 40.792 26.490 14.302 RESID 40 (C): H 9.171 9.171 8.869 0.302 RESID 41 (E): N 121.498 121.498 124.793 -3.295 RESID 41 (E): HA 4.736 4.736 4.751 -0.015 RESID 41 (E): C 174.513 174.513 175.206 -0.693 RESID 41 (E): CA 55.025 55.025 54.435 0.590 RESID 41 (E): CB 34.294 34.294 34.315 -0.021 RESID 41 (E): H 9.526 9.526 9.259 0.267 RESID 42 (R): N 123.685 123.685 125.361 -1.676 RESID 42 (R): HA 4.695 4.695 4.715 -0.020 RESID 42 (R): C 175.923 175.923 175.911 0.012 RESID 42 (R): CA 56.011 56.011 56.284 -0.273 RESID 42 (R): CB 30.394 30.394 30.799 -0.405 RESID 42 (R): H 9.092 9.092 8.687 0.405 RESID 43 (R): N 124.944 124.944 126.012 -1.068 RESID 43 (R): HA 4.756 4.756 4.569 0.187 RESID 43 (R): C 177.302 177.302 176.593 0.709 RESID 43 (R): CA 55.066 55.066 53.594 1.472 RESID 43 (R): CB 31.982 31.982 29.919 2.063 RESID 43 (R): H 8.327 8.327 8.925 -0.598 RESID 44 (G): N 118.484 118.484 115.212 3.272 RESID 44 (G): C 175.739 175.739 174.661 1.078 RESID 44 (G): CA 47.205 47.205 45.475 1.730 RESID 44 (G): H 9.479 9.479 9.054 0.425 RESID 45 (G): N 104.870 104.870 104.840 0.030 RESID 45 (G): C 173.882 173.882 175.221 -1.339 RESID 45 (G): CA 44.950 44.950 45.166 -0.216 RESID 45 (G): H 8.602 8.602 8.728 -0.126 RESID 46 (R): N 120.611 120.611 121.654 -1.043 RESID 46 (R): HA 4.951 4.951 4.816 0.135 RESID 46 (R): CA 53.238 53.238 52.254 0.984 RESID 46 (R): CB 31.845 31.845 30.310 1.535 RESID 46 (R): H 7.794 7.794 7.623 0.171 RESID 47 (P): HA 4.485 4.485 4.476 0.009 RESID 47 (P): C 176.600 176.600 176.128 0.472 RESID 47 (P): CA 63.355 63.355 63.087 0.267 RESID 47 (P): CB 32.165 32.165 31.458 0.707 RESID 48 (T): N 125.296 125.296 120.775 4.521 RESID 48 (T): HA 4.546 4.546 4.728 -0.182 RESID 48 (T): C 171.198 171.198 173.279 -2.081 RESID 48 (T): CA 63.415 63.415 60.567 2.848 RESID 48 (T): CB 71.932 71.932 72.340 -0.408 RESID 48 (T): H 9.526 9.526 9.053 0.473 RESID 49 (C): N 126.782 126.782 125.586 1.196 RESID 49 (C): HA 4.969 4.969 4.614 0.355 RESID 49 (C): C 172.343 172.343 174.660 -2.317 RESID 49 (C): CA 54.970 54.970 57.986 -3.016 RESID 49 (C): CB 36.652 36.652 25.960 10.692 RESID 49 (C): H 8.551 8.551 8.849 -0.298 RESID 50 (V): N 131.341 131.341 126.981 4.360 RESID 50 (V): HA 4.204 4.204 4.519 -0.315 RESID 50 (V): C 175.783 175.783 174.294 1.489 RESID 50 (V): CA 61.364 61.364 60.394 0.970 RESID 50 (V): CB 32.850 32.850 33.569 -0.720 RESID 50 (V): H 8.834 8.834 8.283 0.551 RESID 51 (C): N 124.963 124.963 126.569 -1.606 RESID 51 (C): HA 5.551 5.551 5.052 0.499 RESID 51 (C): C 175.266 175.266 174.810 0.456 RESID 51 (C): CA 53.045 53.045 58.096 -5.051 RESID 51 (C): CB 37.991 37.991 29.140 8.851 RESID 51 (C): H 8.707 8.707 8.711 -0.004 RESID 52 (S): N 115.877 115.877 115.694 0.183 RESID 52 (S): HA 4.754 4.754 4.677 0.077 RESID 52 (S): C 172.533 172.533 173.603 -1.070 RESID 52 (S): CA 57.703 57.703 56.967 0.736 RESID 52 (S): CB 64.838 64.838 67.002 -2.164 RESID 52 (S): H 8.616 8.616 8.866 -0.250 RESID 53 (R): N 116.612 116.612 117.186 -0.574 RESID 53 (R): HA 4.016 4.016 3.934 0.082 RESID 53 (R): C 177.808 177.808 175.672 2.136 RESID 53 (R): CA 57.008 57.008 57.187 -0.179 RESID 53 (R): CB 27.539 27.539 27.350 0.189 RESID 53 (R): H 8.847 8.847 9.077 -0.230 RESID 54 (C): N 119.474 119.474 116.192 3.282 RESID 54 (C): HA 4.999 4.999 5.004 -0.005 RESID 54 (C): C 175.666 175.666 176.996 -1.330 RESID 54 (C): CA 56.833 56.833 58.393 -1.560 RESID 54 (C): CB 43.446 43.446 29.364 14.082 RESID 54 (C): H 8.785 8.785 8.454 0.331 RESID 55 (G): N 110.933 110.933 110.163 0.770 RESID 55 (G): C 174.020 174.020 174.139 -0.119 RESID 55 (G): CA 45.636 45.636 45.816 -0.180 RESID 55 (G): H 8.615 8.615 8.881 -0.266 RESID 56 (N): N 118.995 118.995 118.756 0.239 RESID 56 (N): HA 4.803 4.803 4.786 0.017 RESID 56 (N): C 176.160 176.160 176.853 -0.693 RESID 56 (N): CA 53.236 53.236 52.133 1.103 RESID 56 (N): CB 38.960 38.960 39.223 -0.263 RESID 56 (N): H 8.587 8.587 8.025 0.562 RESID 57 (G): N 109.741 109.741 110.995 -1.254 RESID 57 (G): C 174.914 174.914 174.291 0.623 RESID 57 (G): CA 45.570 45.570 45.266 0.304 RESID 57 (G): H 8.584 8.584 7.980 0.604 RESID 58 (G): N 108.896 108.896 108.986 -0.090 RESID 58 (G): C 174.748 174.748 172.964 1.784 RESID 58 (G): CA 45.510 45.510 44.503 1.007 RESID 58 (G): H 8.370 8.370 7.642 0.728 RESID 59 (G): N 108.706 108.706 107.927 0.779 RESID 59 (G): C 173.892 173.892 173.418 0.474 RESID 59 (G): CA 45.175 45.175 44.872 0.303 RESID 59 (G): H 8.250 8.250 8.120 0.130 RESID 60 (E): N 120.238 120.238 117.117 3.121 RESID 60 (E): HA 4.272 4.272 4.487 -0.215 RESID 60 (E): C 175.992 175.992 174.611 1.381 RESID 60 (E): CA 56.363 56.363 54.990 1.373 RESID 60 (E): CB 30.385 30.385 31.373 -0.988 RESID 60 (E): H 8.246 8.246 7.796 0.450 RESID 61 (W): N 123.067 123.067 123.947 -0.880 RESID 61 (W): HA 5.005 5.005 5.098 -0.093 RESID 61 (W): CA 54.905 54.905 54.615 0.290 RESID 61 (W): CB 29.281 29.281 30.659 -1.378 RESID 61 (W): H 8.330 8.330 8.371 -0.041 RESID 62 (P): HA 4.534 4.534 4.279 0.255 RESID 62 (P): C 176.634 176.634 178.245 -1.611 RESID 62 (P): CA 63.352 63.352 64.846 -1.494 RESID 62 (P): CB 32.170 32.170 32.179 -0.010 RESID 63 (N): N 118.290 118.290 115.770 2.520 RESID 63 (N): HA 4.732 4.732 4.598 0.134 RESID 63 (N): C 174.777 174.777 174.883 -0.106 RESID 63 (N): CA 53.081 53.081 53.507 -0.426 RESID 63 (N): CB 38.965 38.965 38.378 0.587 RESID 63 (N): H 8.446 8.446 8.402 0.044 RESID 64 (L): N 123.853 123.853 120.894 2.959 RESID 64 (L): HA 4.695 4.695 4.283 0.412 RESID 64 (L): CA 53.262 53.262 54.395 -1.133 RESID 64 (L): CB 42.119 42.119 41.377 0.742 RESID 64 (L): H 8.197 8.197 7.838 0.359 RESID 65 (P): HA 4.495 4.495 4.440 0.055 RESID 65 (P): C 177.023 177.023 176.831 0.192 RESID 65 (P): CA 63.232 63.232 62.742 0.490 RESID 65 (P): CB 31.994 31.994 30.207 1.787 RESID 66 (S): N 116.096 116.096 116.949 -0.853 RESID 66 (S): HA 4.471 4.471 4.161 0.310 RESID 66 (S): C 174.769 174.769 175.217 -0.448 RESID 66 (S): CA 58.393 58.393 59.378 -0.985 RESID 66 (S): CB 63.882 63.882 63.453 0.429 RESID 66 (S): H 8.434 8.434 8.334 0.100 RESID 67 (R): N 123.537 123.537 122.457 1.080 RESID 67 (R): HA 4.457 4.457 4.428 0.029 RESID 67 (R): C 175.819 175.819 176.623 -0.804 RESID 67 (R): CA 56.099 56.099 55.930 0.169 RESID 67 (R): CB 30.879 30.879 30.438 0.441 RESID 67 (R): H 8.476 8.476 8.078 0.398 N HA C CA CB H RESID 3 (A): 1.959 -0.250 -0.534 0.687 -0.965 0.616 RESID 4 (L): 1.512 0.242 0.231 -1.477 1.760 -0.334 RESID 5 (D): 1.852 -0.176 1.005 0.166 -0.452 -0.034 RESID 6 (F): 7.368 0.370 1.510 0.199 -0.713 1.015 RESID 7 (T): 0.176 0.144 1.635 3.824 0.197 1.806 RESID 8 (S): 0.667 -0.192 0.585 2.274 -0.555 0.787 RESID 9 (C): -4.938 0.064 -1.701 -0.539 16.678 0.918 RESID 10 (A): -1.581 -0.014 0.831 1.065 0.842 -0.124 RESID 11 (R): -2.256 0.310 -0.238 -1.010 0.875 0.747 RESID 12 (M): -1.860 -0.419 -0.915 1.665 -0.316 0.168 RESID 13 (N): 2.804 0.254 0.107 0.662 0.630 1.039 RESID 14 (D): 2.783 0.162 0.868 0.411 -1.554 -0.000 RESID 15 (G): 0.689 ----- -0.740 0.265 ----- 0.622 RESID 16 (A): 1.121 0.158 2.125 0.412 -0.500 0.379 RESID 17 (L): 0.006 0.141 0.243 0.238 0.513 0.477 RESID 18 (G): 1.021 ----- -0.133 0.740 ----- -0.543 RESID 19 (A): -3.452 0.148 1.364 1.127 -0.123 -0.349 RESID 20 (K): 0.082 -0.272 0.622 0.900 0.569 0.030 RESID 21 (V): 2.285 0.227 1.430 -0.419 0.530 0.439 RESID 22 (A): 1.173 0.261 -1.294 -0.759 0.801 0.219 RESID 23 (Q): -1.435 -0.012 0.232 0.816 0.154 -0.322 RESID 24 (A): -2.795 0.118 0.974 0.480 0.022 -0.130 RESID 25 (A): 1.232 0.124 1.301 -0.087 -0.098 -0.092 RESID 26 (C): 0.202 0.499 -1.097 -6.309 10.508 0.567 RESID 27 (I): -0.532 -0.198 0.461 1.021 0.343 -0.096 RESID 28 (S): -1.248 0.051 -0.076 0.441 -0.308 -0.395 RESID 29 (S): -0.654 -0.045 1.544 -0.686 0.081 0.464 RESID 30 (C): -1.267 0.221 0.158 -3.903 10.368 0.415 RESID 31 (K): 3.368 0.225 1.845 0.523 -0.252 0.402 RESID 32 (F): 2.188 0.236 -0.115 -0.422 -0.232 -0.344 RESID 33 (Q): 0.371 0.086 -1.670 0.317 1.082 -0.099 RESID 34 (N): -2.720 0.083 0.817 0.758 -0.350 0.273 RESID 35 (C): -0.550 0.421 -1.729 -2.393 17.889 -0.058 RESID 36 (G): -2.502 ----- -0.817 -0.016 ----- -0.588 RESID 37 (T): -0.316 -0.034 -0.756 -0.049 -1.865 -0.019 RESID 38 (G): -1.501 ----- -1.160 1.633 ----- -0.451 RESID 39 (H): -4.118 -0.041 -0.908 1.075 -0.435 -0.025 RESID 40 (C): -0.658 0.429 0.437 -5.177 14.302 0.302 RESID 41 (E): -3.295 -0.015 -0.693 0.590 -0.021 0.267 RESID 42 (R): -1.676 -0.020 0.012 -0.273 -0.405 0.405 RESID 43 (R): -1.068 0.187 0.709 1.472 2.063 -0.598 RESID 44 (G): 3.272 ----- 1.078 1.730 ----- 0.425 RESID 45 (G): 0.030 ----- -1.339 -0.216 ----- -0.126 RESID 46 (R): -1.043 0.135 ----- 0.984 1.535 0.171 RESID 47 (P): ----- 0.009 0.472 0.267 0.707 ----- RESID 48 (T): 4.521 -0.182 -2.081 2.848 -0.408 0.473 RESID 49 (C): 1.196 0.355 -2.317 -3.016 10.692 -0.298 RESID 50 (V): 4.360 -0.315 1.489 0.970 -0.720 0.551 RESID 51 (C): -1.606 0.499 0.456 -5.051 8.851 -0.004 RESID 52 (S): 0.183 0.077 -1.070 0.736 -2.164 -0.250 RESID 53 (R): -0.574 0.082 2.136 -0.179 0.189 -0.230 RESID 54 (C): 3.282 -0.005 -1.330 -1.560 14.082 0.331 RESID 55 (G): 0.770 ----- -0.119 -0.180 ----- -0.266 RESID 56 (N): 0.239 0.017 -0.693 1.103 -0.263 0.562 RESID 57 (G): -1.254 ----- 0.623 0.304 ----- 0.604 RESID 58 (G): -0.090 ----- 1.784 1.007 ----- 0.728 RESID 59 (G): 0.779 ----- 0.474 0.303 ----- 0.130 RESID 60 (E): 3.121 -0.215 1.381 1.373 -0.988 0.450 RESID 61 (W): -0.880 -0.093 ----- 0.290 -1.378 -0.041 RESID 62 (P): ----- 0.255 -1.611 -1.494 -0.010 ----- RESID 63 (N): 2.520 0.134 -0.106 -0.426 0.587 0.044 RESID 64 (L): 2.959 0.412 ----- -1.133 0.742 0.359 RESID 65 (P): ----- 0.055 0.192 0.490 1.787 ----- RESID 66 (S): -0.853 0.310 -0.448 -0.985 0.429 0.100 RESID 67 (R): 1.080 0.029 -0.804 0.169 0.441 0.398 DATA CS_STAT_INFO N RMS: 2.234 ppm Count: 63 Average Difference: -0.214 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 76 Average Difference: -0.134 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 63 Average Difference: -0.077 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 66 Average Difference: 0.020 +/- 1.709 ppm DATA CS_STAT_INFO CB RMS: 5.092 ppm Count: 56 Average Difference: -1.913 +/- 4.762 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 63 Average Difference: -0.191 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 117.987 -2.039 RESID 2 (S): HA 4.612 4.612 4.575 0.037 RESID 2 (S): C 173.852 173.852 173.591 0.261 RESID 2 (S): CA 58.197 58.197 58.368 -0.171 RESID 2 (S): CB 64.529 64.529 62.201 2.328 RESID 2 (S): H 8.666 8.666 8.391 0.275 RESID 3 (A): N 126.294 126.294 127.277 -0.983 RESID 3 (A): HA 4.442 4.442 4.724 -0.282 RESID 3 (A): C 176.714 176.714 177.074 -0.360 RESID 3 (A): CA 52.473 52.473 52.032 0.441 RESID 3 (A): CB 19.661 19.661 20.404 -0.743 RESID 3 (A): H 8.433 8.433 8.126 0.307 RESID 4 (L): N 121.327 121.327 120.448 0.879 RESID 4 (L): HA 4.567 4.567 4.364 0.203 RESID 4 (L): C 176.271 176.271 176.351 -0.080 RESID 4 (L): CA 54.564 54.564 55.584 -1.020 RESID 4 (L): CB 43.766 43.766 42.064 1.702 RESID 4 (L): H 8.165 8.165 8.313 -0.148 RESID 5 (D): N 119.103 119.103 120.975 -1.872 RESID 5 (D): HA 4.621 4.621 4.766 -0.145 RESID 5 (D): C 176.301 176.301 175.920 0.381 RESID 5 (D): CA 53.098 53.098 54.231 -1.133 RESID 5 (D): CB 42.169 42.169 41.522 0.647 RESID 5 (D): H 8.097 8.097 8.258 -0.161 RESID 6 (F): N 123.716 123.716 121.762 1.954 RESID 6 (F): HA 5.139 5.139 4.677 0.462 RESID 6 (F): C 176.266 176.266 175.221 1.045 RESID 6 (F): CA 57.768 57.768 58.455 -0.687 RESID 6 (F): CB 39.425 39.425 39.682 -0.257 RESID 6 (F): H 8.841 8.841 9.021 -0.180 RESID 7 (T): N 114.338 114.338 111.102 3.236 RESID 7 (T): HA 4.590 4.590 4.293 0.297 RESID 7 (T): C 177.294 177.294 175.727 1.567 RESID 7 (T): CA 63.423 63.423 59.921 3.502 RESID 7 (T): CB 70.175 70.175 72.084 -1.909 RESID 7 (T): H 8.809 8.809 6.851 1.958 RESID 8 (S): N 122.221 122.221 117.351 4.870 RESID 8 (S): HA 4.158 4.158 4.467 -0.309 RESID 8 (S): C 175.146 175.146 175.129 0.017 RESID 8 (S): CA 62.906 62.906 61.019 1.887 RESID 8 (S): CB 62.807 62.807 63.176 -0.369 RESID 8 (S): H 9.657 9.657 8.740 0.917 RESID 9 (C): N 113.381 113.381 118.129 -4.748 RESID 9 (C): HA 4.748 4.748 4.652 0.096 RESID 9 (C): C 174.389 174.389 176.112 -1.723 RESID 9 (C): CA 57.155 57.155 57.736 -0.581 RESID 9 (C): CB 41.841 41.841 24.987 16.854 RESID 9 (C): H 8.694 8.694 8.334 0.360 RESID 10 (A): N 123.467 123.467 124.850 -1.383 RESID 10 (A): HA 3.934 3.934 4.040 -0.106 RESID 10 (A): C 179.432 179.432 178.839 0.593 RESID 10 (A): CA 56.491 56.491 55.365 1.126 RESID 10 (A): CB 19.361 19.361 18.776 0.585 RESID 10 (A): H 7.344 7.344 7.424 -0.080 RESID 11 (R): N 114.563 114.563 116.598 -2.035 RESID 11 (R): HA 4.425 4.425 4.125 0.300 RESID 11 (R): C 177.471 177.471 177.887 -0.416 RESID 11 (R): CA 56.619 56.619 57.785 -1.166 RESID 11 (R): CB 29.728 29.728 29.128 0.600 RESID 11 (R): H 9.161 9.161 8.359 0.802 RESID 12 (M): N 115.606 115.606 117.356 -1.750 RESID 12 (M): HA 3.819 3.819 4.241 -0.422 RESID 12 (M): C 175.125 175.125 176.127 -1.002 RESID 12 (M): CA 59.617 59.617 58.007 1.610 RESID 12 (M): CB 32.017 32.017 32.425 -0.409 RESID 12 (M): H 7.976 7.976 7.962 0.014 RESID 13 (N): N 117.664 117.664 115.141 2.523 RESID 13 (N): HA 5.102 5.102 4.870 0.232 RESID 13 (N): C 175.540 175.540 175.416 0.124 RESID 13 (N): CA 53.516 53.516 52.887 0.629 RESID 13 (N): CB 39.326 39.326 38.603 0.723 RESID 13 (N): H 8.714 8.714 7.715 0.999 RESID 14 (D): N 123.427 123.427 120.531 2.896 RESID 14 (D): HA 4.894 4.894 4.742 0.152 RESID 14 (D): C 176.553 176.553 175.595 0.958 RESID 14 (D): CA 53.211 53.211 53.089 0.122 RESID 14 (D): CB 39.655 39.655 41.216 -1.561 RESID 14 (D): H 8.057 8.057 8.089 -0.032 RESID 15 (G): N 108.142 108.142 107.275 0.867 RESID 15 (G): C 173.718 173.718 174.450 -0.732 RESID 15 (G): CA 44.536 44.536 44.341 0.195 RESID 15 (G): H 7.833 7.833 7.267 0.566 RESID 16 (A): N 124.207 124.207 122.908 1.299 RESID 16 (A): HA 4.201 4.201 4.056 0.145 RESID 16 (A): C 181.227 181.227 179.139 2.088 RESID 16 (A): CA 55.357 55.357 54.878 0.479 RESID 16 (A): CB 18.438 18.438 18.953 -0.515 RESID 16 (A): H 8.706 8.706 8.327 0.379 RESID 17 (L): N 118.708 118.708 118.488 0.220 RESID 17 (L): HA 4.273 4.273 4.163 0.110 RESID 17 (L): C 179.193 179.193 178.934 0.259 RESID 17 (L): CA 57.614 57.614 57.281 0.333 RESID 17 (L): CB 41.410 41.410 40.996 0.414 RESID 17 (L): H 8.696 8.696 8.191 0.505 RESID 18 (G): N 107.929 107.929 106.861 1.068 RESID 18 (G): C 175.408 175.408 175.501 -0.093 RESID 18 (G): CA 47.877 47.877 47.196 0.681 RESID 18 (G): H 7.612 7.612 8.094 -0.482 RESID 19 (A): N 121.305 121.305 124.119 -2.814 RESID 19 (A): HA 4.026 4.026 3.933 0.093 RESID 19 (A): C 180.791 180.791 179.440 1.351 RESID 19 (A): CA 56.169 56.169 55.518 0.651 RESID 19 (A): CB 18.220 18.220 18.440 -0.220 RESID 19 (A): H 7.974 7.974 8.044 -0.070 RESID 20 (K): N 119.157 119.157 118.556 0.601 RESID 20 (K): HA 4.199 4.199 4.359 -0.160 RESID 20 (K): C 179.882 179.882 179.110 0.772 RESID 20 (K): CA 59.545 59.545 59.185 0.360 RESID 20 (K): CB 32.808 32.808 32.272 0.536 RESID 20 (K): H 7.584 7.584 7.503 0.081 RESID 21 (V): N 122.484 122.484 120.004 2.480 RESID 21 (V): HA 3.800 3.800 3.653 0.147 RESID 21 (V): C 178.980 178.980 177.959 1.021 RESID 21 (V): CA 66.162 66.162 65.972 0.190 RESID 21 (V): CB 32.062 32.062 30.712 1.349 RESID 21 (V): H 8.472 8.472 8.036 0.436 RESID 22 (A): N 124.043 124.043 122.939 1.104 RESID 22 (A): HA 4.452 4.452 4.256 0.196 RESID 22 (A): C 178.351 178.351 179.803 -1.452 RESID 22 (A): CA 54.379 54.379 55.083 -0.703 RESID 22 (A): CB 19.355 19.355 18.659 0.696 RESID 22 (A): H 8.750 8.750 8.504 0.246 RESID 23 (Q): N 117.277 117.277 118.809 -1.532 RESID 23 (Q): HA 4.036 4.036 4.048 -0.012 RESID 23 (Q): C 178.377 178.377 178.200 0.177 RESID 23 (Q): CA 59.385 59.385 58.491 0.894 RESID 23 (Q): CB 28.577 28.577 28.460 0.117 RESID 23 (Q): H 7.950 7.950 8.383 -0.433 RESID 24 (A): N 119.981 119.981 123.185 -3.204 RESID 24 (A): HA 4.163 4.163 3.949 0.214 RESID 24 (A): C 180.653 180.653 179.450 1.203 RESID 24 (A): CA 55.228 55.228 55.140 0.088 RESID 24 (A): CB 18.011 18.011 18.256 -0.245 RESID 24 (A): H 7.833 7.833 8.388 -0.555 RESID 25 (A): N 122.799 122.799 120.337 2.462 RESID 25 (A): HA 4.227 4.227 3.967 0.260 RESID 25 (A): C 180.617 180.617 178.529 2.088 RESID 25 (A): CA 55.126 55.126 55.482 -0.356 RESID 25 (A): CB 18.105 18.105 18.207 -0.102 RESID 25 (A): H 8.459 8.459 8.295 0.164 RESID 26 (C): N 118.932 118.932 118.979 -0.047 RESID 26 (C): HA 4.713 4.713 4.203 0.510 RESID 26 (C): C 175.945 175.945 177.039 -1.094 RESID 26 (C): CA 55.572 55.572 61.949 -6.377 RESID 26 (C): CB 36.331 36.331 25.838 10.493 RESID 26 (C): H 8.691 8.691 8.038 0.653 RESID 27 (I): N 120.719 120.719 121.202 -0.483 RESID 27 (I): HA 3.333 3.333 3.578 -0.245 RESID 27 (I): C 178.580 178.580 178.104 0.476 RESID 27 (I): CA 67.141 67.141 66.183 0.958 RESID 27 (I): CB 37.993 37.993 37.669 0.324 RESID 27 (I): H 8.617 8.617 8.730 -0.113 RESID 28 (S): N 113.943 113.943 115.815 -1.872 RESID 28 (S): HA 4.024 4.024 3.941 0.083 RESID 28 (S): C 176.950 176.950 176.740 0.210 RESID 28 (S): CA 62.789 62.789 62.471 0.318 RESID 28 (S): CB 62.250 62.250 62.645 -0.395 RESID 28 (S): H 7.979 7.979 8.099 -0.120 RESID 29 (S): N 117.700 117.700 118.834 -1.134 RESID 29 (S): HA 4.368 4.368 4.495 -0.127 RESID 29 (S): C 178.416 178.416 176.679 1.737 RESID 29 (S): CA 61.091 61.091 62.159 -1.068 RESID 29 (S): CB 63.329 63.329 63.144 0.185 RESID 29 (S): H 8.398 8.398 7.827 0.572 RESID 30 (C): N 120.023 120.023 121.547 -1.524 RESID 30 (C): HA 4.446 4.446 4.177 0.269 RESID 30 (C): C 177.681 177.681 177.240 0.441 RESID 30 (C): CA 58.035 58.035 62.126 -4.091 RESID 30 (C): CB 36.392 36.392 26.067 10.325 RESID 30 (C): H 8.847 8.847 8.304 0.543 RESID 31 (K): N 124.288 124.288 120.673 3.615 RESID 31 (K): HA 4.538 4.538 4.286 0.252 RESID 31 (K): C 181.518 181.518 179.578 1.940 RESID 31 (K): CA 59.789 59.789 59.215 0.574 RESID 31 (K): CB 31.860 31.860 32.006 -0.146 RESID 31 (K): H 8.640 8.640 8.078 0.562 RESID 32 (F): N 121.183 121.183 118.415 2.768 RESID 32 (F): HA 4.513 4.513 4.275 0.238 RESID 32 (F): C 176.834 176.834 176.935 -0.101 RESID 32 (F): CA 60.721 60.721 60.899 -0.178 RESID 32 (F): CB 38.682 38.682 38.837 -0.155 RESID 32 (F): H 8.033 8.033 7.942 0.091 RESID 33 (Q): N 116.602 116.602 116.480 0.122 RESID 33 (Q): HA 4.450 4.450 4.353 0.097 RESID 33 (Q): C 174.236 174.236 175.913 -1.677 RESID 33 (Q): CA 55.176 55.176 54.733 0.443 RESID 33 (Q): CB 29.401 29.401 28.640 0.761 RESID 33 (Q): H 7.482 7.482 7.567 -0.085 RESID 34 (N): N 113.176 113.176 116.348 -3.172 RESID 34 (N): HA 4.441 4.441 4.328 0.113 RESID 34 (N): C 174.477 174.477 173.196 1.281 RESID 34 (N): CA 54.625 54.625 53.828 0.797 RESID 34 (N): CB 36.774 36.774 36.931 -0.157 RESID 34 (N): H 8.053 8.053 7.773 0.280 RESID 35 (C): N 115.883 115.883 115.819 0.064 RESID 35 (C): HA 5.286 5.286 4.784 0.502 RESID 35 (C): C 174.469 174.469 176.204 -1.735 RESID 35 (C): CA 55.882 55.882 58.074 -2.192 RESID 35 (C): CB 46.807 46.807 29.893 16.914 RESID 35 (C): H 8.207 8.207 8.132 0.075 RESID 36 (G): N 109.186 109.186 112.759 -3.573 RESID 36 (G): C 173.089 173.089 174.204 -1.115 RESID 36 (G): CA 46.750 46.750 47.218 -0.468 RESID 36 (G): H 8.323 8.323 9.069 -0.746 RESID 37 (T): N 111.632 111.632 112.225 -0.593 RESID 37 (T): HA 4.488 4.488 4.473 0.015 RESID 37 (T): C 171.669 171.669 172.720 -1.051 RESID 37 (T): CA 60.637 60.637 61.014 -0.377 RESID 37 (T): CB 68.679 68.679 70.093 -1.414 RESID 37 (T): H 7.840 7.840 7.989 -0.149 RESID 38 (G): N 107.766 107.766 107.999 -0.233 RESID 38 (G): C 171.421 171.421 172.540 -1.119 RESID 38 (G): CA 46.735 46.735 45.251 1.484 RESID 38 (G): H 7.900 7.900 8.195 -0.295 RESID 39 (H): N 114.736 114.736 118.829 -4.093 RESID 39 (H): HA 4.984 4.984 4.964 0.020 RESID 39 (H): C 172.300 172.300 173.132 -0.832 RESID 39 (H): CA 55.280 55.280 54.199 1.081 RESID 39 (H): CB 32.062 32.062 32.399 -0.337 RESID 39 (H): H 8.556 8.556 8.873 -0.317 RESID 40 (C): N 120.829 120.829 122.242 -1.413 RESID 40 (C): HA 5.548 5.548 5.086 0.462 RESID 40 (C): C 175.262 175.262 174.828 0.434 RESID 40 (C): CA 53.750 53.750 59.370 -5.620 RESID 40 (C): CB 40.792 40.792 26.236 14.556 RESID 40 (C): H 9.171 9.171 8.965 0.206 RESID 41 (E): N 121.498 121.498 125.262 -3.764 RESID 41 (E): HA 4.736 4.736 4.731 0.005 RESID 41 (E): C 174.513 174.513 174.666 -0.153 RESID 41 (E): CA 55.025 55.025 54.742 0.283 RESID 41 (E): CB 34.294 34.294 34.078 0.216 RESID 41 (E): H 9.526 9.526 9.261 0.265 RESID 42 (R): N 123.685 123.685 125.971 -2.286 RESID 42 (R): HA 4.695 4.695 4.841 -0.146 RESID 42 (R): C 175.923 175.923 175.792 0.131 RESID 42 (R): CA 56.011 56.011 56.153 -0.142 RESID 42 (R): CB 30.394 30.394 30.924 -0.530 RESID 42 (R): H 9.092 9.092 8.764 0.328 RESID 43 (R): N 124.944 124.944 125.628 -0.684 RESID 43 (R): HA 4.756 4.756 4.493 0.263 RESID 43 (R): C 177.302 177.302 176.583 0.719 RESID 43 (R): CA 55.066 55.066 53.533 1.533 RESID 43 (R): CB 31.982 31.982 29.738 2.244 RESID 43 (R): H 8.327 8.327 9.024 -0.697 RESID 44 (G): N 118.484 118.484 115.148 3.336 RESID 44 (G): C 175.739 175.739 175.160 0.579 RESID 44 (G): CA 47.205 47.205 45.561 1.644 RESID 44 (G): H 9.479 9.479 9.022 0.457 RESID 45 (G): N 104.870 104.870 105.965 -1.095 RESID 45 (G): C 173.882 173.882 174.957 -1.075 RESID 45 (G): CA 44.950 44.950 45.125 -0.175 RESID 45 (G): H 8.602 8.602 8.622 -0.020 RESID 46 (R): N 120.611 120.611 121.827 -1.216 RESID 46 (R): HA 4.951 4.951 4.918 0.033 RESID 46 (R): CA 53.238 53.238 52.630 0.608 RESID 46 (R): CB 31.845 31.845 30.157 1.688 RESID 46 (R): H 7.794 7.794 7.671 0.123 RESID 47 (P): HA 4.485 4.485 4.577 -0.092 RESID 47 (P): C 176.600 176.600 175.765 0.835 RESID 47 (P): CA 63.355 63.355 63.035 0.320 RESID 47 (P): CB 32.165 32.165 31.490 0.675 RESID 48 (T): N 125.296 125.296 119.531 5.765 RESID 48 (T): HA 4.546 4.546 4.559 -0.013 RESID 48 (T): C 171.198 171.198 172.781 -1.583 RESID 48 (T): CA 63.415 63.415 61.053 2.362 RESID 48 (T): CB 71.932 71.932 72.737 -0.806 RESID 48 (T): H 9.526 9.526 8.809 0.717 RESID 49 (C): N 126.782 126.782 125.344 1.438 RESID 49 (C): HA 4.969 4.969 4.603 0.366 RESID 49 (C): C 172.343 172.343 174.280 -1.937 RESID 49 (C): CA 54.970 54.970 57.730 -2.760 RESID 49 (C): CB 36.652 36.652 26.431 10.221 RESID 49 (C): H 8.551 8.551 8.711 -0.160 RESID 50 (V): N 131.341 131.341 126.459 4.882 RESID 50 (V): HA 4.204 4.204 4.568 -0.364 RESID 50 (V): C 175.783 175.783 174.258 1.525 RESID 50 (V): CA 61.364 61.364 59.645 1.720 RESID 50 (V): CB 32.850 32.850 33.300 -0.450 RESID 50 (V): H 8.834 8.834 8.497 0.337 RESID 51 (C): N 124.963 124.963 126.557 -1.594 RESID 51 (C): HA 5.551 5.551 4.725 0.826 RESID 51 (C): C 175.266 175.266 174.770 0.496 RESID 51 (C): CA 53.045 53.045 58.654 -5.609 RESID 51 (C): CB 37.991 37.991 28.255 9.736 RESID 51 (C): H 8.707 8.707 8.702 0.005 RESID 52 (S): N 115.877 115.877 117.565 -1.688 RESID 52 (S): HA 4.754 4.754 4.723 0.031 RESID 52 (S): C 172.533 172.533 173.656 -1.123 RESID 52 (S): CA 57.703 57.703 57.123 0.580 RESID 52 (S): CB 64.838 64.838 66.267 -1.429 RESID 52 (S): H 8.616 8.616 8.872 -0.256 RESID 53 (R): N 116.612 116.612 118.809 -2.197 RESID 53 (R): HA 4.016 4.016 3.937 0.079 RESID 53 (R): C 177.808 177.808 175.219 2.589 RESID 53 (R): CA 57.008 57.008 56.571 0.437 RESID 53 (R): CB 27.539 27.539 27.674 -0.135 RESID 53 (R): H 8.847 8.847 8.760 0.087 RESID 54 (C): N 119.474 119.474 116.795 2.679 RESID 54 (C): HA 4.999 4.999 4.926 0.073 RESID 54 (C): C 175.666 175.666 176.140 -0.474 RESID 54 (C): CA 56.833 56.833 58.498 -1.665 RESID 54 (C): CB 43.446 43.446 29.708 13.738 RESID 54 (C): H 8.785 8.785 8.398 0.387 RESID 55 (G): N 110.933 110.933 108.792 2.141 RESID 55 (G): C 174.020 174.020 174.049 -0.029 RESID 55 (G): CA 45.636 45.636 44.599 1.037 RESID 55 (G): H 8.615 8.615 8.830 -0.215 RESID 56 (N): N 118.995 118.995 120.339 -1.344 RESID 56 (N): HA 4.803 4.803 4.727 0.076 RESID 56 (N): C 176.160 176.160 175.000 1.160 RESID 56 (N): CA 53.236 53.236 51.759 1.477 RESID 56 (N): CB 38.960 38.960 37.587 1.373 RESID 56 (N): H 8.587 8.587 8.104 0.483 RESID 57 (G): N 109.741 109.741 107.993 1.748 RESID 57 (G): C 174.914 174.914 175.076 -0.162 RESID 57 (G): CA 45.570 45.570 44.991 0.579 RESID 57 (G): H 8.584 8.584 7.841 0.743 RESID 58 (G): N 108.896 108.896 115.247 -6.351 RESID 58 (G): C 174.748 174.748 174.500 0.248 RESID 58 (G): CA 45.510 45.510 44.783 0.727 RESID 58 (G): H 8.370 8.370 8.565 -0.195 RESID 59 (G): N 108.706 108.706 110.343 -1.637 RESID 59 (G): C 173.892 173.892 172.575 1.317 RESID 59 (G): CA 45.175 45.175 45.039 0.136 RESID 59 (G): H 8.250 8.250 7.959 0.291 RESID 60 (E): N 120.238 120.238 121.820 -1.582 RESID 60 (E): HA 4.272 4.272 4.080 0.192 RESID 60 (E): C 175.992 175.992 174.736 1.256 RESID 60 (E): CA 56.363 56.363 55.828 0.535 RESID 60 (E): CB 30.385 30.385 31.765 -1.380 RESID 60 (E): H 8.246 8.246 8.696 -0.450 RESID 61 (W): N 123.067 123.067 124.349 -1.282 RESID 61 (W): HA 5.005 5.005 5.085 -0.080 RESID 61 (W): CA 54.905 54.905 54.708 0.197 RESID 61 (W): CB 29.281 29.281 29.120 0.161 RESID 61 (W): H 8.330 8.330 8.127 0.203 RESID 62 (P): HA 4.534 4.534 4.445 0.089 RESID 62 (P): C 176.634 176.634 177.299 -0.665 RESID 62 (P): CA 63.352 63.352 64.157 -0.805 RESID 62 (P): CB 32.170 32.170 32.667 -0.497 RESID 63 (N): N 118.290 118.290 118.149 0.141 RESID 63 (N): HA 4.732 4.732 4.542 0.190 RESID 63 (N): C 174.777 174.777 174.718 0.059 RESID 63 (N): CA 53.081 53.081 53.550 -0.469 RESID 63 (N): CB 38.965 38.965 39.245 -0.280 RESID 63 (N): H 8.446 8.446 8.169 0.277 RESID 64 (L): N 123.853 123.853 117.720 6.133 RESID 64 (L): HA 4.695 4.695 4.337 0.358 RESID 64 (L): CA 53.262 53.262 54.206 -0.944 RESID 64 (L): CB 42.119 42.119 40.573 1.546 RESID 64 (L): H 8.197 8.197 8.136 0.061 RESID 65 (P): HA 4.495 4.495 4.465 0.030 RESID 65 (P): C 177.023 177.023 176.370 0.653 RESID 65 (P): CA 63.232 63.232 63.917 -0.685 RESID 65 (P): CB 31.994 31.994 32.012 -0.018 RESID 66 (S): N 116.096 116.096 112.059 4.037 RESID 66 (S): HA 4.471 4.471 4.508 -0.037 RESID 66 (S): C 174.769 174.769 172.907 1.862 RESID 66 (S): CA 58.393 58.393 57.113 1.280 RESID 66 (S): CB 63.882 63.882 65.413 -1.531 RESID 66 (S): H 8.434 8.434 7.493 0.941 RESID 67 (R): N 123.537 123.537 120.333 3.204 RESID 67 (R): HA 4.457 4.457 4.836 -0.379 RESID 67 (R): C 175.819 175.819 175.705 0.114 RESID 67 (R): CA 56.099 56.099 55.456 0.643 RESID 67 (R): CB 30.879 30.879 31.027 -0.148 RESID 67 (R): H 8.476 8.476 8.483 -0.007 N HA C CA CB H RESID 3 (A): -0.983 -0.282 -0.360 0.441 -0.743 0.307 RESID 4 (L): 0.879 0.203 -0.080 -1.020 1.702 -0.148 RESID 5 (D): -1.872 -0.145 0.381 -1.133 0.647 -0.161 RESID 6 (F): 1.954 0.462 1.045 -0.687 -0.257 -0.180 RESID 7 (T): 3.236 0.297 1.567 3.502 -1.909 1.958 RESID 8 (S): 4.870 -0.309 0.017 1.887 -0.369 0.917 RESID 9 (C): -4.748 0.096 -1.723 -0.581 16.854 0.360 RESID 10 (A): -1.383 -0.106 0.593 1.126 0.585 -0.080 RESID 11 (R): -2.035 0.300 -0.416 -1.166 0.600 0.802 RESID 12 (M): -1.750 -0.422 -1.002 1.610 -0.409 0.014 RESID 13 (N): 2.523 0.232 0.124 0.629 0.723 0.999 RESID 14 (D): 2.896 0.152 0.958 0.122 -1.561 -0.032 RESID 15 (G): 0.867 ----- -0.732 0.195 ----- 0.566 RESID 16 (A): 1.299 0.145 2.088 0.479 -0.515 0.379 RESID 17 (L): 0.220 0.110 0.259 0.333 0.414 0.505 RESID 18 (G): 1.068 ----- -0.093 0.681 ----- -0.482 RESID 19 (A): -2.814 0.093 1.351 0.651 -0.220 -0.070 RESID 20 (K): 0.601 -0.160 0.772 0.360 0.536 0.081 RESID 21 (V): 2.480 0.147 1.021 0.190 1.349 0.436 RESID 22 (A): 1.104 0.196 -1.452 -0.703 0.696 0.246 RESID 23 (Q): -1.532 -0.012 0.177 0.894 0.117 -0.433 RESID 24 (A): -3.204 0.214 1.203 0.088 -0.245 -0.555 RESID 25 (A): 2.462 0.260 2.088 -0.356 -0.102 0.164 RESID 26 (C): -0.047 0.510 -1.094 -6.377 10.493 0.653 RESID 27 (I): -0.483 -0.245 0.476 0.958 0.324 -0.113 RESID 28 (S): -1.872 0.083 0.210 0.318 -0.395 -0.120 RESID 29 (S): -1.134 -0.127 1.737 -1.068 0.185 0.572 RESID 30 (C): -1.524 0.269 0.441 -4.091 10.325 0.543 RESID 31 (K): 3.615 0.252 1.940 0.574 -0.146 0.562 RESID 32 (F): 2.768 0.238 -0.101 -0.178 -0.155 0.091 RESID 33 (Q): 0.122 0.097 -1.677 0.443 0.761 -0.085 RESID 34 (N): -3.172 0.113 1.281 0.797 -0.157 0.280 RESID 35 (C): 0.064 0.502 -1.735 -2.192 16.914 0.075 RESID 36 (G): -3.573 ----- -1.115 -0.468 ----- -0.746 RESID 37 (T): -0.593 0.015 -1.051 -0.377 -1.414 -0.149 RESID 38 (G): -0.233 ----- -1.119 1.484 ----- -0.295 RESID 39 (H): -4.093 0.020 -0.832 1.081 -0.337 -0.317 RESID 40 (C): -1.413 0.462 0.434 -5.620 14.556 0.206 RESID 41 (E): -3.764 0.005 -0.153 0.283 0.216 0.265 RESID 42 (R): -2.286 -0.146 0.131 -0.142 -0.530 0.328 RESID 43 (R): -0.684 0.263 0.719 1.533 2.244 -0.697 RESID 44 (G): 3.336 ----- 0.579 1.644 ----- 0.457 RESID 45 (G): -1.095 ----- -1.075 -0.175 ----- -0.020 RESID 46 (R): -1.216 0.033 ----- 0.608 1.688 0.123 RESID 47 (P): ----- -0.092 0.835 0.320 0.675 ----- RESID 48 (T): 5.765 -0.013 -1.583 2.362 -0.806 0.717 RESID 49 (C): 1.438 0.366 -1.937 -2.760 10.221 -0.160 RESID 50 (V): 4.882 -0.364 1.525 1.720 -0.450 0.337 RESID 51 (C): -1.594 0.826 0.496 -5.609 9.736 0.005 RESID 52 (S): -1.688 0.031 -1.123 0.580 -1.429 -0.256 RESID 53 (R): -2.197 0.079 2.589 0.437 -0.135 0.087 RESID 54 (C): 2.679 0.073 -0.474 -1.665 13.738 0.387 RESID 55 (G): 2.141 ----- -0.029 1.037 ----- -0.215 RESID 56 (N): -1.344 0.076 1.160 1.477 1.373 0.483 RESID 57 (G): 1.748 ----- -0.162 0.579 ----- 0.743 RESID 58 (G): -6.351 ----- 0.248 0.727 ----- -0.195 RESID 59 (G): -1.637 ----- 1.317 0.136 ----- 0.291 RESID 60 (E): -1.582 0.192 1.256 0.535 -1.380 -0.450 RESID 61 (W): -1.282 -0.080 ----- 0.197 0.161 0.203 RESID 62 (P): ----- 0.089 -0.665 -0.805 -0.497 ----- RESID 63 (N): 0.141 0.190 0.059 -0.469 -0.280 0.277 RESID 64 (L): 6.133 0.358 ----- -0.944 1.546 0.061 RESID 65 (P): ----- 0.030 0.653 -0.685 -0.018 ----- RESID 66 (S): 4.037 -0.037 1.862 1.280 -1.531 0.941 RESID 67 (R): 3.204 -0.379 0.114 0.643 -0.148 -0.007 DATA CS_STAT_INFO N RMS: 2.621 ppm Count: 63 Average Difference: -0.021 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 76 Average Difference: -0.098 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 63 Average Difference: -0.193 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 66 Average Difference: 0.068 +/- 1.726 ppm DATA CS_STAT_INFO CB RMS: 5.054 ppm Count: 56 Average Difference: -1.885 +/- 4.732 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 63 Average Difference: -0.170 +/- 0.455 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 117.405 -1.457 RESID 2 (S): HA 4.612 4.612 4.687 -0.075 RESID 2 (S): C 173.852 173.852 173.489 0.363 RESID 2 (S): CA 58.197 58.197 58.156 0.041 RESID 2 (S): CB 64.529 64.529 63.491 1.038 RESID 2 (S): H 8.666 8.666 8.386 0.280 RESID 3 (A): N 126.294 126.294 123.943 2.351 RESID 3 (A): HA 4.442 4.442 4.768 -0.326 RESID 3 (A): C 176.714 176.714 177.105 -0.391 RESID 3 (A): CA 52.473 52.473 51.591 0.882 RESID 3 (A): CB 19.661 19.661 20.776 -1.115 RESID 3 (A): H 8.433 8.433 7.603 0.830 RESID 4 (L): N 121.327 121.327 119.438 1.889 RESID 4 (L): HA 4.567 4.567 4.471 0.096 RESID 4 (L): C 176.271 176.271 176.972 -0.701 RESID 4 (L): CA 54.564 54.564 55.973 -1.409 RESID 4 (L): CB 43.766 43.766 42.045 1.721 RESID 4 (L): H 8.165 8.165 8.440 -0.275 RESID 5 (D): N 119.103 119.103 120.653 -1.550 RESID 5 (D): HA 4.621 4.621 4.762 -0.141 RESID 5 (D): C 176.301 176.301 175.761 0.540 RESID 5 (D): CA 53.098 53.098 54.280 -1.182 RESID 5 (D): CB 42.169 42.169 40.401 1.768 RESID 5 (D): H 8.097 8.097 8.437 -0.340 RESID 6 (F): N 123.716 123.716 120.685 3.031 RESID 6 (F): HA 5.139 5.139 4.749 0.390 RESID 6 (F): C 176.266 176.266 175.332 0.934 RESID 6 (F): CA 57.768 57.768 58.051 -0.283 RESID 6 (F): CB 39.425 39.425 39.762 -0.337 RESID 6 (F): H 8.841 8.841 8.176 0.665 RESID 7 (T): N 114.338 114.338 111.428 2.910 RESID 7 (T): HA 4.590 4.590 4.354 0.236 RESID 7 (T): C 177.294 177.294 175.202 2.092 RESID 7 (T): CA 63.423 63.423 58.964 4.460 RESID 7 (T): CB 70.175 70.175 71.002 -0.827 RESID 7 (T): H 8.809 8.809 6.699 2.110 RESID 8 (S): N 122.221 122.221 116.924 5.297 RESID 8 (S): HA 4.158 4.158 4.306 -0.148 RESID 8 (S): C 175.146 175.146 175.109 0.037 RESID 8 (S): CA 62.906 62.906 60.914 1.992 RESID 8 (S): CB 62.807 62.807 62.986 -0.179 RESID 8 (S): H 9.657 9.657 8.705 0.952 RESID 9 (C): N 113.381 113.381 117.083 -3.702 RESID 9 (C): HA 4.748 4.748 4.669 0.079 RESID 9 (C): C 174.389 174.389 176.142 -1.753 RESID 9 (C): CA 57.155 57.155 57.537 -0.382 RESID 9 (C): CB 41.841 41.841 25.062 16.779 RESID 9 (C): H 8.694 8.694 8.356 0.338 RESID 10 (A): N 123.467 123.467 124.786 -1.319 RESID 10 (A): HA 3.934 3.934 3.980 -0.046 RESID 10 (A): C 179.432 179.432 178.866 0.566 RESID 10 (A): CA 56.491 56.491 55.415 1.076 RESID 10 (A): CB 19.361 19.361 18.737 0.624 RESID 10 (A): H 7.344 7.344 7.388 -0.044 RESID 11 (R): N 114.563 114.563 116.698 -2.135 RESID 11 (R): HA 4.425 4.425 4.112 0.313 RESID 11 (R): C 177.471 177.471 177.850 -0.379 RESID 11 (R): CA 56.619 56.619 57.765 -1.146 RESID 11 (R): CB 29.728 29.728 28.953 0.775 RESID 11 (R): H 9.161 9.161 8.432 0.729 RESID 12 (M): N 115.606 115.606 117.387 -1.781 RESID 12 (M): HA 3.819 3.819 4.235 -0.416 RESID 12 (M): C 175.125 175.125 176.056 -0.931 RESID 12 (M): CA 59.617 59.617 58.004 1.613 RESID 12 (M): CB 32.017 32.017 32.344 -0.327 RESID 12 (M): H 7.976 7.976 7.972 0.004 RESID 13 (N): N 117.664 117.664 115.057 2.607 RESID 13 (N): HA 5.102 5.102 4.850 0.252 RESID 13 (N): C 175.540 175.540 175.483 0.057 RESID 13 (N): CA 53.516 53.516 52.872 0.644 RESID 13 (N): CB 39.326 39.326 38.636 0.690 RESID 13 (N): H 8.714 8.714 7.717 0.997 RESID 14 (D): N 123.427 123.427 120.650 2.777 RESID 14 (D): HA 4.894 4.894 4.740 0.154 RESID 14 (D): C 176.553 176.553 175.696 0.857 RESID 14 (D): CA 53.211 53.211 53.159 0.052 RESID 14 (D): CB 39.655 39.655 41.026 -1.371 RESID 14 (D): H 8.057 8.057 8.046 0.011 RESID 15 (G): N 108.142 108.142 107.508 0.634 RESID 15 (G): C 173.718 173.718 174.643 -0.925 RESID 15 (G): CA 44.536 44.536 44.225 0.311 RESID 15 (G): H 7.833 7.833 7.215 0.618 RESID 16 (A): N 124.207 124.207 122.208 1.999 RESID 16 (A): HA 4.201 4.201 4.027 0.174 RESID 16 (A): C 181.227 181.227 178.905 2.322 RESID 16 (A): CA 55.357 55.357 54.777 0.580 RESID 16 (A): CB 18.438 18.438 19.050 -0.613 RESID 16 (A): H 8.706 8.706 8.350 0.356 RESID 17 (L): N 118.708 118.708 118.040 0.668 RESID 17 (L): HA 4.273 4.273 4.152 0.121 RESID 17 (L): C 179.193 179.193 179.029 0.164 RESID 17 (L): CA 57.614 57.614 56.881 0.733 RESID 17 (L): CB 41.410 41.410 40.895 0.515 RESID 17 (L): H 8.696 8.696 8.018 0.678 RESID 18 (G): N 107.929 107.929 107.100 0.829 RESID 18 (G): C 175.408 175.408 175.392 0.016 RESID 18 (G): CA 47.877 47.877 47.261 0.616 RESID 18 (G): H 7.612 7.612 7.774 -0.162 RESID 19 (A): N 121.305 121.305 123.870 -2.565 RESID 19 (A): HA 4.026 4.026 3.913 0.113 RESID 19 (A): C 180.791 180.791 179.512 1.279 RESID 19 (A): CA 56.169 56.169 55.101 1.068 RESID 19 (A): CB 18.220 18.220 18.345 -0.125 RESID 19 (A): H 7.974 7.974 7.735 0.239 RESID 20 (K): N 119.157 119.157 118.805 0.352 RESID 20 (K): HA 4.199 4.199 4.375 -0.176 RESID 20 (K): C 179.882 179.882 179.106 0.776 RESID 20 (K): CA 59.545 59.545 58.606 0.939 RESID 20 (K): CB 32.808 32.808 32.120 0.688 RESID 20 (K): H 7.584 7.584 7.561 0.023 RESID 21 (V): N 122.484 122.484 120.230 2.254 RESID 21 (V): HA 3.800 3.800 3.598 0.202 RESID 21 (V): C 178.980 178.980 177.673 1.307 RESID 21 (V): CA 66.162 66.162 66.560 -0.398 RESID 21 (V): CB 32.062 32.062 31.289 0.773 RESID 21 (V): H 8.472 8.472 7.808 0.664 RESID 22 (A): N 124.043 124.043 122.722 1.321 RESID 22 (A): HA 4.452 4.452 4.271 0.181 RESID 22 (A): C 178.351 178.351 179.715 -1.364 RESID 22 (A): CA 54.379 54.379 55.119 -0.740 RESID 22 (A): CB 19.355 19.355 18.563 0.792 RESID 22 (A): H 8.750 8.750 8.548 0.202 RESID 23 (Q): N 117.277 117.277 118.837 -1.560 RESID 23 (Q): HA 4.036 4.036 4.054 -0.018 RESID 23 (Q): C 178.377 178.377 178.178 0.199 RESID 23 (Q): CA 59.385 59.385 58.484 0.901 RESID 23 (Q): CB 28.577 28.577 28.441 0.136 RESID 23 (Q): H 7.950 7.950 8.226 -0.276 RESID 24 (A): N 119.981 119.981 123.067 -3.086 RESID 24 (A): HA 4.163 4.163 3.902 0.261 RESID 24 (A): C 180.653 180.653 179.205 1.448 RESID 24 (A): CA 55.228 55.228 55.035 0.193 RESID 24 (A): CB 18.011 18.011 18.282 -0.271 RESID 24 (A): H 7.833 7.833 7.992 -0.159 RESID 25 (A): N 122.799 122.799 121.059 1.740 RESID 25 (A): HA 4.227 4.227 4.094 0.133 RESID 25 (A): C 180.617 180.617 179.213 1.404 RESID 25 (A): CA 55.126 55.126 55.100 0.026 RESID 25 (A): CB 18.105 18.105 18.157 -0.052 RESID 25 (A): H 8.459 8.459 8.445 0.014 RESID 26 (C): N 118.932 118.932 118.940 -0.008 RESID 26 (C): HA 4.713 4.713 4.171 0.542 RESID 26 (C): C 175.945 175.945 176.977 -1.032 RESID 26 (C): CA 55.572 55.572 61.919 -6.347 RESID 26 (C): CB 36.331 36.331 25.618 10.713 RESID 26 (C): H 8.691 8.691 8.180 0.511 RESID 27 (I): N 120.719 120.719 121.317 -0.598 RESID 27 (I): HA 3.333 3.333 3.502 -0.169 RESID 27 (I): C 178.580 178.580 177.906 0.674 RESID 27 (I): CA 67.141 67.141 66.024 1.117 RESID 27 (I): CB 37.993 37.993 37.755 0.238 RESID 27 (I): H 8.617 8.617 8.426 0.191 RESID 28 (S): N 113.943 113.943 116.251 -2.308 RESID 28 (S): HA 4.024 4.024 3.754 0.270 RESID 28 (S): C 176.950 176.950 176.456 0.494 RESID 28 (S): CA 62.789 62.789 61.884 0.905 RESID 28 (S): CB 62.250 62.250 62.550 -0.300 RESID 28 (S): H 7.979 7.979 8.231 -0.252 RESID 29 (S): N 117.700 117.700 119.440 -1.740 RESID 29 (S): HA 4.368 4.368 4.461 -0.093 RESID 29 (S): C 178.416 178.416 176.777 1.639 RESID 29 (S): CA 61.091 61.091 62.124 -1.033 RESID 29 (S): CB 63.329 63.329 63.018 0.311 RESID 29 (S): H 8.398 8.398 7.952 0.446 RESID 30 (C): N 120.023 120.023 121.411 -1.388 RESID 30 (C): HA 4.446 4.446 4.212 0.234 RESID 30 (C): C 177.681 177.681 177.325 0.356 RESID 30 (C): CA 58.035 58.035 61.958 -3.923 RESID 30 (C): CB 36.392 36.392 26.174 10.218 RESID 30 (C): H 8.847 8.847 8.297 0.550 RESID 31 (K): N 124.288 124.288 120.714 3.574 RESID 31 (K): HA 4.538 4.538 4.219 0.319 RESID 31 (K): C 181.518 181.518 179.687 1.831 RESID 31 (K): CA 59.789 59.789 59.121 0.668 RESID 31 (K): CB 31.860 31.860 32.042 -0.182 RESID 31 (K): H 8.640 8.640 8.166 0.474 RESID 32 (F): N 121.183 121.183 119.446 1.737 RESID 32 (F): HA 4.513 4.513 4.273 0.240 RESID 32 (F): C 176.834 176.834 177.033 -0.199 RESID 32 (F): CA 60.721 60.721 60.920 -0.199 RESID 32 (F): CB 38.682 38.682 38.611 0.071 RESID 32 (F): H 8.033 8.033 8.536 -0.503 RESID 33 (Q): N 116.602 116.602 116.278 0.324 RESID 33 (Q): HA 4.450 4.450 4.353 0.097 RESID 33 (Q): C 174.236 174.236 175.909 -1.673 RESID 33 (Q): CA 55.176 55.176 54.900 0.276 RESID 33 (Q): CB 29.401 29.401 28.704 0.697 RESID 33 (Q): H 7.482 7.482 7.607 -0.125 RESID 34 (N): N 113.176 113.176 116.788 -3.612 RESID 34 (N): HA 4.441 4.441 4.352 0.089 RESID 34 (N): C 174.477 174.477 173.187 1.290 RESID 34 (N): CA 54.625 54.625 53.805 0.820 RESID 34 (N): CB 36.774 36.774 37.005 -0.231 RESID 34 (N): H 8.053 8.053 7.775 0.278 RESID 35 (C): N 115.883 115.883 116.333 -0.450 RESID 35 (C): HA 5.286 5.286 5.034 0.252 RESID 35 (C): C 174.469 174.469 176.244 -1.775 RESID 35 (C): CA 55.882 55.882 57.741 -1.859 RESID 35 (C): CB 46.807 46.807 29.828 16.979 RESID 35 (C): H 8.207 8.207 8.146 0.061 RESID 36 (G): N 109.186 109.186 111.175 -1.989 RESID 36 (G): C 173.089 173.089 173.665 -0.576 RESID 36 (G): CA 46.750 46.750 47.029 -0.279 RESID 36 (G): H 8.323 8.323 9.140 -0.817 RESID 37 (T): N 111.632 111.632 112.065 -0.433 RESID 37 (T): HA 4.488 4.488 4.464 0.024 RESID 37 (T): C 171.669 171.669 172.358 -0.689 RESID 37 (T): CA 60.637 60.637 61.101 -0.464 RESID 37 (T): CB 68.679 68.679 70.900 -2.221 RESID 37 (T): H 7.840 7.840 8.008 -0.168 RESID 38 (G): N 107.766 107.766 108.891 -1.125 RESID 38 (G): C 171.421 171.421 172.410 -0.989 RESID 38 (G): CA 46.735 46.735 45.184 1.551 RESID 38 (G): H 7.900 7.900 8.269 -0.369 RESID 39 (H): N 114.736 114.736 118.339 -3.603 RESID 39 (H): HA 4.984 4.984 4.991 -0.007 RESID 39 (H): C 172.300 172.300 173.282 -0.982 RESID 39 (H): CA 55.280 55.280 54.212 1.068 RESID 39 (H): CB 32.062 32.062 32.570 -0.508 RESID 39 (H): H 8.556 8.556 8.524 0.032 RESID 40 (C): N 120.829 120.829 121.757 -0.928 RESID 40 (C): HA 5.548 5.548 5.032 0.516 RESID 40 (C): C 175.262 175.262 174.727 0.535 RESID 40 (C): CA 53.750 53.750 59.251 -5.501 RESID 40 (C): CB 40.792 40.792 26.200 14.592 RESID 40 (C): H 9.171 9.171 8.937 0.234 RESID 41 (E): N 121.498 121.498 125.117 -3.619 RESID 41 (E): HA 4.736 4.736 4.709 0.027 RESID 41 (E): C 174.513 174.513 175.048 -0.535 RESID 41 (E): CA 55.025 55.025 54.583 0.442 RESID 41 (E): CB 34.294 34.294 34.233 0.061 RESID 41 (E): H 9.526 9.526 9.255 0.271 RESID 42 (R): N 123.685 123.685 125.088 -1.403 RESID 42 (R): HA 4.695 4.695 5.010 -0.315 RESID 42 (R): C 175.923 175.923 175.881 0.042 RESID 42 (R): CA 56.011 56.011 56.091 -0.080 RESID 42 (R): CB 30.394 30.394 31.231 -0.837 RESID 42 (R): H 9.092 9.092 8.649 0.443 RESID 43 (R): N 124.944 124.944 124.411 0.533 RESID 43 (R): HA 4.756 4.756 4.526 0.230 RESID 43 (R): C 177.302 177.302 176.634 0.668 RESID 43 (R): CA 55.066 55.066 53.597 1.469 RESID 43 (R): CB 31.982 31.982 30.492 1.490 RESID 43 (R): H 8.327 8.327 9.039 -0.712 RESID 44 (G): N 118.484 118.484 115.187 3.297 RESID 44 (G): C 175.739 175.739 174.697 1.042 RESID 44 (G): CA 47.205 47.205 45.450 1.755 RESID 44 (G): H 9.479 9.479 9.074 0.405 RESID 45 (G): N 104.870 104.870 104.808 0.062 RESID 45 (G): C 173.882 173.882 175.003 -1.121 RESID 45 (G): CA 44.950 44.950 45.118 -0.168 RESID 45 (G): H 8.602 8.602 8.666 -0.064 RESID 46 (R): N 120.611 120.611 121.108 -0.497 RESID 46 (R): HA 4.951 4.951 4.903 0.048 RESID 46 (R): CA 53.238 53.238 52.758 0.480 RESID 46 (R): CB 31.845 31.845 30.189 1.656 RESID 46 (R): H 7.794 7.794 7.668 0.126 RESID 47 (P): HA 4.485 4.485 4.563 -0.078 RESID 47 (P): C 176.600 176.600 175.669 0.931 RESID 47 (P): CA 63.355 63.355 62.997 0.358 RESID 47 (P): CB 32.165 32.165 31.165 1.000 RESID 48 (T): N 125.296 125.296 121.420 3.876 RESID 48 (T): HA 4.546 4.546 4.488 0.058 RESID 48 (T): C 171.198 171.198 172.713 -1.515 RESID 48 (T): CA 63.415 63.415 61.138 2.277 RESID 48 (T): CB 71.932 71.932 72.648 -0.716 RESID 48 (T): H 9.526 9.526 8.766 0.760 RESID 49 (C): N 126.782 126.782 125.206 1.576 RESID 49 (C): HA 4.969 4.969 4.600 0.369 RESID 49 (C): C 172.343 172.343 174.354 -2.011 RESID 49 (C): CA 54.970 54.970 57.727 -2.757 RESID 49 (C): CB 36.652 36.652 26.160 10.492 RESID 49 (C): H 8.551 8.551 8.689 -0.138 RESID 50 (V): N 131.341 131.341 126.988 4.353 RESID 50 (V): HA 4.204 4.204 4.579 -0.375 RESID 50 (V): C 175.783 175.783 174.245 1.538 RESID 50 (V): CA 61.364 61.364 60.266 1.098 RESID 50 (V): CB 32.850 32.850 33.318 -0.468 RESID 50 (V): H 8.834 8.834 8.348 0.486 RESID 51 (C): N 124.963 124.963 126.328 -1.365 RESID 51 (C): HA 5.551 5.551 5.034 0.517 RESID 51 (C): C 175.266 175.266 174.894 0.372 RESID 51 (C): CA 53.045 53.045 58.075 -5.030 RESID 51 (C): CB 37.991 37.991 28.679 9.312 RESID 51 (C): H 8.707 8.707 8.753 -0.046 RESID 52 (S): N 115.877 115.877 116.128 -0.251 RESID 52 (S): HA 4.754 4.754 4.698 0.056 RESID 52 (S): C 172.533 172.533 173.290 -0.757 RESID 52 (S): CA 57.703 57.703 57.577 0.126 RESID 52 (S): CB 64.838 64.838 65.141 -0.303 RESID 52 (S): H 8.616 8.616 8.949 -0.333 RESID 53 (R): N 116.612 116.612 118.637 -2.025 RESID 53 (R): HA 4.016 4.016 3.997 0.019 RESID 53 (R): C 177.808 177.808 174.675 3.133 RESID 53 (R): CA 57.008 57.008 56.571 0.437 RESID 53 (R): CB 27.539 27.539 27.410 0.129 RESID 53 (R): H 8.847 8.847 8.765 0.082 RESID 54 (C): N 119.474 119.474 117.688 1.786 RESID 54 (C): HA 4.999 4.999 4.975 0.024 RESID 54 (C): C 175.666 175.666 176.952 -1.286 RESID 54 (C): CA 56.833 56.833 59.556 -2.723 RESID 54 (C): CB 43.446 43.446 28.276 15.170 RESID 54 (C): H 8.785 8.785 8.176 0.609 RESID 55 (G): N 110.933 110.933 115.575 -4.642 RESID 55 (G): C 174.020 174.020 173.233 0.787 RESID 55 (G): CA 45.636 45.636 45.570 0.066 RESID 55 (G): H 8.615 8.615 8.899 -0.284 RESID 56 (N): N 118.995 118.995 116.070 2.925 RESID 56 (N): HA 4.803 4.803 4.874 -0.071 RESID 56 (N): C 176.160 176.160 174.088 2.072 RESID 56 (N): CA 53.236 53.236 52.276 0.960 RESID 56 (N): CB 38.960 38.960 41.333 -2.373 RESID 56 (N): H 8.587 8.587 7.654 0.933 RESID 57 (G): N 109.741 109.741 105.807 3.934 RESID 57 (G): C 174.914 174.914 173.946 0.968 RESID 57 (G): CA 45.570 45.570 43.697 1.873 RESID 57 (G): H 8.584 8.584 8.301 0.283 RESID 58 (G): N 108.896 108.896 107.147 1.749 RESID 58 (G): C 174.748 174.748 174.934 -0.186 RESID 58 (G): CA 45.510 45.510 45.418 0.092 RESID 58 (G): H 8.370 8.370 7.479 0.891 RESID 59 (G): N 108.706 108.706 109.768 -1.062 RESID 59 (G): C 173.892 173.892 174.232 -0.340 RESID 59 (G): CA 45.175 45.175 46.359 -1.184 RESID 59 (G): H 8.250 8.250 7.985 0.265 RESID 60 (E): N 120.238 120.238 117.435 2.803 RESID 60 (E): HA 4.272 4.272 4.226 0.046 RESID 60 (E): C 175.992 175.992 174.364 1.628 RESID 60 (E): CA 56.363 56.363 55.013 1.350 RESID 60 (E): CB 30.385 30.385 29.985 0.400 RESID 60 (E): H 8.246 8.246 7.789 0.457 RESID 61 (W): N 123.067 123.067 120.923 2.144 RESID 61 (W): HA 5.005 5.005 4.922 0.083 RESID 61 (W): CA 54.905 54.905 54.877 0.028 RESID 61 (W): CB 29.281 29.281 29.697 -0.416 RESID 61 (W): H 8.330 8.330 8.716 -0.386 RESID 62 (P): HA 4.534 4.534 4.236 0.298 RESID 62 (P): C 176.634 176.634 175.910 0.724 RESID 62 (P): CA 63.352 63.352 63.800 -0.447 RESID 62 (P): CB 32.170 32.170 30.384 1.786 RESID 63 (N): N 118.290 118.290 118.520 -0.230 RESID 63 (N): HA 4.732 4.732 4.358 0.374 RESID 63 (N): C 174.777 174.777 174.425 0.352 RESID 63 (N): CA 53.081 53.081 53.970 -0.889 RESID 63 (N): CB 38.965 38.965 38.153 0.812 RESID 63 (N): H 8.446 8.446 8.392 0.054 RESID 64 (L): N 123.853 123.853 116.363 7.490 RESID 64 (L): HA 4.695 4.695 4.172 0.523 RESID 64 (L): CA 53.262 53.262 54.785 -1.523 RESID 64 (L): CB 42.119 42.119 40.998 1.121 RESID 64 (L): H 8.197 8.197 7.425 0.772 RESID 65 (P): HA 4.495 4.495 4.715 -0.220 RESID 65 (P): C 177.023 177.023 176.769 0.254 RESID 65 (P): CA 63.232 63.232 62.397 0.835 RESID 65 (P): CB 31.994 31.994 32.742 -0.748 RESID 66 (S): N 116.096 116.096 114.932 1.164 RESID 66 (S): HA 4.471 4.471 4.609 -0.138 RESID 66 (S): C 174.769 174.769 175.145 -0.376 RESID 66 (S): CA 58.393 58.393 58.457 -0.064 RESID 66 (S): CB 63.882 63.882 63.623 0.259 RESID 66 (S): H 8.434 8.434 8.353 0.081 RESID 67 (R): N 123.537 123.537 123.964 -0.427 RESID 67 (R): HA 4.457 4.457 4.614 -0.157 RESID 67 (R): C 175.819 175.819 176.709 -0.890 RESID 67 (R): CA 56.099 56.099 55.936 0.163 RESID 67 (R): CB 30.879 30.879 30.559 0.320 RESID 67 (R): H 8.476 8.476 8.938 -0.462 N HA C CA CB H RESID 3 (A): 2.351 -0.326 -0.391 0.882 -1.115 0.830 RESID 4 (L): 1.889 0.096 -0.701 -1.409 1.721 -0.275 RESID 5 (D): -1.550 -0.141 0.540 -1.182 1.768 -0.340 RESID 6 (F): 3.031 0.390 0.934 -0.283 -0.337 0.665 RESID 7 (T): 2.910 0.236 2.092 4.460 -0.827 2.110 RESID 8 (S): 5.297 -0.148 0.037 1.992 -0.179 0.952 RESID 9 (C): -3.702 0.079 -1.753 -0.382 16.779 0.338 RESID 10 (A): -1.319 -0.046 0.566 1.076 0.624 -0.044 RESID 11 (R): -2.135 0.313 -0.379 -1.146 0.775 0.729 RESID 12 (M): -1.781 -0.416 -0.931 1.613 -0.327 0.004 RESID 13 (N): 2.607 0.252 0.057 0.644 0.690 0.997 RESID 14 (D): 2.777 0.154 0.857 0.052 -1.371 0.011 RESID 15 (G): 0.634 ----- -0.925 0.311 ----- 0.618 RESID 16 (A): 1.999 0.174 2.322 0.580 -0.613 0.356 RESID 17 (L): 0.668 0.121 0.164 0.733 0.515 0.678 RESID 18 (G): 0.829 ----- 0.016 0.616 ----- -0.162 RESID 19 (A): -2.565 0.113 1.279 1.068 -0.125 0.239 RESID 20 (K): 0.352 -0.176 0.776 0.939 0.688 0.023 RESID 21 (V): 2.254 0.202 1.307 -0.398 0.773 0.664 RESID 22 (A): 1.321 0.181 -1.364 -0.740 0.792 0.202 RESID 23 (Q): -1.560 -0.018 0.199 0.901 0.136 -0.276 RESID 24 (A): -3.086 0.261 1.448 0.193 -0.271 -0.159 RESID 25 (A): 1.740 0.133 1.404 0.026 -0.052 0.014 RESID 26 (C): -0.008 0.542 -1.032 -6.347 10.713 0.511 RESID 27 (I): -0.598 -0.169 0.674 1.117 0.238 0.191 RESID 28 (S): -2.308 0.270 0.494 0.905 -0.300 -0.252 RESID 29 (S): -1.740 -0.093 1.639 -1.033 0.311 0.446 RESID 30 (C): -1.388 0.234 0.356 -3.923 10.218 0.550 RESID 31 (K): 3.574 0.319 1.831 0.668 -0.182 0.474 RESID 32 (F): 1.737 0.240 -0.199 -0.199 0.071 -0.503 RESID 33 (Q): 0.324 0.097 -1.673 0.276 0.697 -0.125 RESID 34 (N): -3.612 0.089 1.290 0.820 -0.231 0.278 RESID 35 (C): -0.450 0.252 -1.775 -1.859 16.979 0.061 RESID 36 (G): -1.989 ----- -0.576 -0.279 ----- -0.817 RESID 37 (T): -0.433 0.024 -0.689 -0.464 -2.221 -0.168 RESID 38 (G): -1.125 ----- -0.989 1.551 ----- -0.369 RESID 39 (H): -3.603 -0.007 -0.982 1.068 -0.508 0.032 RESID 40 (C): -0.928 0.516 0.535 -5.501 14.592 0.234 RESID 41 (E): -3.619 0.027 -0.535 0.442 0.061 0.271 RESID 42 (R): -1.403 -0.315 0.042 -0.080 -0.837 0.443 RESID 43 (R): 0.533 0.230 0.668 1.469 1.490 -0.712 RESID 44 (G): 3.297 ----- 1.042 1.755 ----- 0.405 RESID 45 (G): 0.062 ----- -1.121 -0.168 ----- -0.064 RESID 46 (R): -0.497 0.048 ----- 0.480 1.656 0.126 RESID 47 (P): ----- -0.078 0.931 0.358 1.000 ----- RESID 48 (T): 3.876 0.058 -1.515 2.277 -0.716 0.760 RESID 49 (C): 1.576 0.369 -2.011 -2.757 10.492 -0.138 RESID 50 (V): 4.353 -0.375 1.538 1.098 -0.468 0.486 RESID 51 (C): -1.365 0.517 0.372 -5.030 9.312 -0.046 RESID 52 (S): -0.251 0.056 -0.757 0.126 -0.303 -0.333 RESID 53 (R): -2.025 0.019 3.133 0.437 0.129 0.082 RESID 54 (C): 1.786 0.024 -1.286 -2.723 15.170 0.609 RESID 55 (G): -4.642 ----- 0.787 0.066 ----- -0.284 RESID 56 (N): 2.925 -0.071 2.072 0.960 -2.373 0.933 RESID 57 (G): 3.934 ----- 0.968 1.873 ----- 0.283 RESID 58 (G): 1.749 ----- -0.186 0.092 ----- 0.891 RESID 59 (G): -1.062 ----- -0.340 -1.184 ----- 0.265 RESID 60 (E): 2.803 0.046 1.628 1.350 0.400 0.457 RESID 61 (W): 2.144 0.083 ----- 0.028 -0.416 -0.386 RESID 62 (P): ----- 0.298 0.724 -0.447 1.786 ----- RESID 63 (N): -0.230 0.374 0.352 -0.889 0.812 0.054 RESID 64 (L): 7.490 0.523 ----- -1.523 1.121 0.772 RESID 65 (P): ----- -0.220 0.254 0.835 -0.748 ----- RESID 66 (S): 1.164 -0.138 -0.376 -0.064 0.259 0.081 RESID 67 (R): -0.427 -0.157 -0.890 0.163 0.320 -0.462 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 63 Average Difference: -0.335 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 76 Average Difference: -0.130 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 63 Average Difference: -0.195 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.744 ppm Count: 66 Average Difference: 0.056 +/- 1.756 ppm DATA CS_STAT_INFO CB RMS: 5.122 ppm Count: 56 Average Difference: -1.957 +/- 4.776 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 63 Average Difference: -0.214 +/- 0.489 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 113.893 2.055 RESID 2 (S): HA 4.612 4.612 4.229 0.383 RESID 2 (S): C 173.852 173.852 173.417 0.435 RESID 2 (S): CA 58.197 58.197 58.474 -0.277 RESID 2 (S): CB 64.529 64.529 62.796 1.733 RESID 2 (S): H 8.666 8.666 8.193 0.473 RESID 3 (A): N 126.294 126.294 122.255 4.039 RESID 3 (A): HA 4.442 4.442 4.398 0.044 RESID 3 (A): C 176.714 176.714 177.113 -0.399 RESID 3 (A): CA 52.473 52.473 51.375 1.098 RESID 3 (A): CB 19.661 19.661 19.831 -0.170 RESID 3 (A): H 8.433 8.433 7.691 0.742 RESID 4 (L): N 121.327 121.327 115.618 5.709 RESID 4 (L): HA 4.567 4.567 4.499 0.068 RESID 4 (L): C 176.271 176.271 176.182 0.089 RESID 4 (L): CA 54.564 54.564 56.227 -1.663 RESID 4 (L): CB 43.766 43.766 42.264 1.502 RESID 4 (L): H 8.165 8.165 8.347 -0.182 RESID 5 (D): N 119.103 119.103 118.324 0.779 RESID 5 (D): HA 4.621 4.621 4.841 -0.220 RESID 5 (D): C 176.301 176.301 175.336 0.965 RESID 5 (D): CA 53.098 53.098 53.513 -0.415 RESID 5 (D): CB 42.169 42.169 44.285 -2.116 RESID 5 (D): H 8.097 8.097 7.492 0.605 RESID 6 (F): N 123.716 123.716 118.794 4.922 RESID 6 (F): HA 5.139 5.139 4.668 0.471 RESID 6 (F): C 176.266 176.266 174.730 1.536 RESID 6 (F): CA 57.768 57.768 58.089 -0.321 RESID 6 (F): CB 39.425 39.425 40.053 -0.629 RESID 6 (F): H 8.841 8.841 8.541 0.300 RESID 7 (T): N 114.338 114.338 111.126 3.212 RESID 7 (T): HA 4.590 4.590 4.299 0.291 RESID 7 (T): C 177.294 177.294 175.498 1.796 RESID 7 (T): CA 63.423 63.423 60.097 3.326 RESID 7 (T): CB 70.175 70.175 70.950 -0.775 RESID 7 (T): H 8.809 8.809 7.190 1.619 RESID 8 (S): N 122.221 122.221 118.890 3.331 RESID 8 (S): HA 4.158 4.158 4.317 -0.159 RESID 8 (S): C 175.146 175.146 175.171 -0.025 RESID 8 (S): CA 62.906 62.906 60.677 2.229 RESID 8 (S): CB 62.807 62.807 62.918 -0.111 RESID 8 (S): H 9.657 9.657 8.809 0.848 RESID 9 (C): N 113.381 113.381 117.784 -4.403 RESID 9 (C): HA 4.748 4.748 4.568 0.180 RESID 9 (C): C 174.389 174.389 176.255 -1.866 RESID 9 (C): CA 57.155 57.155 58.285 -1.130 RESID 9 (C): CB 41.841 41.841 24.860 16.981 RESID 9 (C): H 8.694 8.694 8.355 0.339 RESID 10 (A): N 123.467 123.467 124.168 -0.701 RESID 10 (A): HA 3.934 3.934 4.039 -0.105 RESID 10 (A): C 179.432 179.432 178.919 0.513 RESID 10 (A): CA 56.491 56.491 54.889 1.602 RESID 10 (A): CB 19.361 19.361 18.561 0.800 RESID 10 (A): H 7.344 7.344 7.746 -0.402 RESID 11 (R): N 114.563 114.563 117.514 -2.951 RESID 11 (R): HA 4.425 4.425 4.109 0.316 RESID 11 (R): C 177.471 177.471 178.289 -0.818 RESID 11 (R): CA 56.619 56.619 57.061 -0.442 RESID 11 (R): CB 29.728 29.728 28.845 0.883 RESID 11 (R): H 9.161 9.161 7.898 1.263 RESID 12 (M): N 115.606 115.606 116.747 -1.141 RESID 12 (M): HA 3.819 3.819 4.226 -0.407 RESID 12 (M): C 175.125 175.125 176.148 -1.023 RESID 12 (M): CA 59.617 59.617 57.994 1.623 RESID 12 (M): CB 32.017 32.017 32.309 -0.292 RESID 12 (M): H 7.976 7.976 7.901 0.075 RESID 13 (N): N 117.664 117.664 114.908 2.756 RESID 13 (N): HA 5.102 5.102 4.874 0.228 RESID 13 (N): C 175.540 175.540 175.413 0.127 RESID 13 (N): CA 53.516 53.516 52.873 0.643 RESID 13 (N): CB 39.326 39.326 38.788 0.538 RESID 13 (N): H 8.714 8.714 7.763 0.951 RESID 14 (D): N 123.427 123.427 120.683 2.744 RESID 14 (D): HA 4.894 4.894 4.740 0.154 RESID 14 (D): C 176.553 176.553 175.706 0.847 RESID 14 (D): CA 53.211 53.211 53.017 0.195 RESID 14 (D): CB 39.655 39.655 41.218 -1.562 RESID 14 (D): H 8.057 8.057 8.146 -0.089 RESID 15 (G): N 108.142 108.142 107.488 0.654 RESID 15 (G): C 173.718 173.718 174.501 -0.783 RESID 15 (G): CA 44.536 44.536 44.234 0.302 RESID 15 (G): H 7.833 7.833 7.188 0.645 RESID 16 (A): N 124.207 124.207 122.913 1.294 RESID 16 (A): HA 4.201 4.201 4.064 0.137 RESID 16 (A): C 181.227 181.227 179.139 2.088 RESID 16 (A): CA 55.357 55.357 54.813 0.543 RESID 16 (A): CB 18.438 18.438 18.970 -0.532 RESID 16 (A): H 8.706 8.706 8.323 0.383 RESID 17 (L): N 118.708 118.708 118.778 -0.070 RESID 17 (L): HA 4.273 4.273 4.153 0.120 RESID 17 (L): C 179.193 179.193 178.800 0.393 RESID 17 (L): CA 57.614 57.614 57.158 0.456 RESID 17 (L): CB 41.410 41.410 40.882 0.528 RESID 17 (L): H 8.696 8.696 8.090 0.606 RESID 18 (G): N 107.929 107.929 106.723 1.206 RESID 18 (G): C 175.408 175.408 175.513 -0.105 RESID 18 (G): CA 47.877 47.877 47.129 0.748 RESID 18 (G): H 7.612 7.612 7.562 0.050 RESID 19 (A): N 121.305 121.305 124.034 -2.729 RESID 19 (A): HA 4.026 4.026 3.892 0.134 RESID 19 (A): C 180.791 180.791 179.541 1.250 RESID 19 (A): CA 56.169 56.169 55.407 0.762 RESID 19 (A): CB 18.220 18.220 18.355 -0.135 RESID 19 (A): H 7.974 7.974 7.867 0.107 RESID 20 (K): N 119.157 119.157 118.673 0.484 RESID 20 (K): HA 4.199 4.199 4.409 -0.210 RESID 20 (K): C 179.882 179.882 179.180 0.702 RESID 20 (K): CA 59.545 59.545 58.709 0.836 RESID 20 (K): CB 32.808 32.808 32.121 0.687 RESID 20 (K): H 7.584 7.584 7.626 -0.042 RESID 21 (V): N 122.484 122.484 120.342 2.142 RESID 21 (V): HA 3.800 3.800 3.562 0.238 RESID 21 (V): C 178.980 178.980 177.590 1.390 RESID 21 (V): CA 66.162 66.162 66.664 -0.502 RESID 21 (V): CB 32.062 32.062 31.499 0.563 RESID 21 (V): H 8.472 8.472 7.698 0.774 RESID 22 (A): N 124.043 124.043 122.473 1.570 RESID 22 (A): HA 4.452 4.452 4.206 0.246 RESID 22 (A): C 178.351 178.351 179.668 -1.317 RESID 22 (A): CA 54.379 54.379 55.112 -0.733 RESID 22 (A): CB 19.355 19.355 18.578 0.777 RESID 22 (A): H 8.750 8.750 8.578 0.172 RESID 23 (Q): N 117.277 117.277 118.597 -1.320 RESID 23 (Q): HA 4.036 4.036 4.050 -0.014 RESID 23 (Q): C 178.377 178.377 178.140 0.237 RESID 23 (Q): CA 59.385 59.385 58.502 0.883 RESID 23 (Q): CB 28.577 28.577 28.407 0.170 RESID 23 (Q): H 7.950 7.950 8.228 -0.278 RESID 24 (A): N 119.981 119.981 123.167 -3.186 RESID 24 (A): HA 4.163 4.163 3.915 0.248 RESID 24 (A): C 180.653 180.653 179.465 1.188 RESID 24 (A): CA 55.228 55.228 55.007 0.221 RESID 24 (A): CB 18.011 18.011 18.256 -0.245 RESID 24 (A): H 7.833 7.833 7.964 -0.131 RESID 25 (A): N 122.799 122.799 121.519 1.280 RESID 25 (A): HA 4.227 4.227 4.066 0.161 RESID 25 (A): C 180.617 180.617 179.060 1.557 RESID 25 (A): CA 55.126 55.126 55.291 -0.165 RESID 25 (A): CB 18.105 18.105 18.148 -0.043 RESID 25 (A): H 8.459 8.459 8.437 0.022 RESID 26 (C): N 118.932 118.932 118.879 0.053 RESID 26 (C): HA 4.713 4.713 4.200 0.513 RESID 26 (C): C 175.945 175.945 177.101 -1.156 RESID 26 (C): CA 55.572 55.572 62.130 -6.558 RESID 26 (C): CB 36.331 36.331 25.728 10.603 RESID 26 (C): H 8.691 8.691 8.136 0.555 RESID 27 (I): N 120.719 120.719 120.785 -0.066 RESID 27 (I): HA 3.333 3.333 3.476 -0.143 RESID 27 (I): C 178.580 178.580 177.890 0.690 RESID 27 (I): CA 67.141 67.141 66.147 0.994 RESID 27 (I): CB 37.993 37.993 37.687 0.306 RESID 27 (I): H 8.617 8.617 8.720 -0.103 RESID 28 (S): N 113.943 113.943 115.827 -1.884 RESID 28 (S): HA 4.024 4.024 3.896 0.128 RESID 28 (S): C 176.950 176.950 177.084 -0.134 RESID 28 (S): CA 62.789 62.789 62.285 0.504 RESID 28 (S): CB 62.250 62.250 62.481 -0.231 RESID 28 (S): H 7.979 7.979 8.140 -0.161 RESID 29 (S): N 117.700 117.700 119.507 -1.807 RESID 29 (S): HA 4.368 4.368 4.516 -0.148 RESID 29 (S): C 178.416 178.416 176.901 1.515 RESID 29 (S): CA 61.091 61.091 62.110 -1.019 RESID 29 (S): CB 63.329 63.329 63.013 0.316 RESID 29 (S): H 8.398 8.398 7.909 0.489 RESID 30 (C): N 120.023 120.023 121.675 -1.652 RESID 30 (C): HA 4.446 4.446 4.208 0.238 RESID 30 (C): C 177.681 177.681 177.302 0.379 RESID 30 (C): CA 58.035 58.035 62.177 -4.142 RESID 30 (C): CB 36.392 36.392 26.061 10.331 RESID 30 (C): H 8.847 8.847 8.380 0.467 RESID 31 (K): N 124.288 124.288 120.767 3.521 RESID 31 (K): HA 4.538 4.538 4.265 0.273 RESID 31 (K): C 181.518 181.518 179.635 1.883 RESID 31 (K): CA 59.789 59.789 59.201 0.588 RESID 31 (K): CB 31.860 31.860 32.033 -0.173 RESID 31 (K): H 8.640 8.640 8.254 0.386 RESID 32 (F): N 121.183 121.183 118.981 2.202 RESID 32 (F): HA 4.513 4.513 4.284 0.229 RESID 32 (F): C 176.834 176.834 176.923 -0.089 RESID 32 (F): CA 60.721 60.721 60.955 -0.234 RESID 32 (F): CB 38.682 38.682 38.752 -0.070 RESID 32 (F): H 8.033 8.033 8.214 -0.181 RESID 33 (Q): N 116.602 116.602 116.218 0.384 RESID 33 (Q): HA 4.450 4.450 4.379 0.071 RESID 33 (Q): C 174.236 174.236 175.964 -1.728 RESID 33 (Q): CA 55.176 55.176 54.846 0.330 RESID 33 (Q): CB 29.401 29.401 28.659 0.742 RESID 33 (Q): H 7.482 7.482 7.624 -0.142 RESID 34 (N): N 113.176 113.176 116.227 -3.051 RESID 34 (N): HA 4.441 4.441 4.407 0.034 RESID 34 (N): C 174.477 174.477 173.444 1.033 RESID 34 (N): CA 54.625 54.625 53.813 0.812 RESID 34 (N): CB 36.774 36.774 37.007 -0.233 RESID 34 (N): H 8.053 8.053 7.903 0.150 RESID 35 (C): N 115.883 115.883 116.105 -0.222 RESID 35 (C): HA 5.286 5.286 4.871 0.415 RESID 35 (C): C 174.469 174.469 176.422 -1.953 RESID 35 (C): CA 55.882 55.882 58.321 -2.439 RESID 35 (C): CB 46.807 46.807 29.038 17.769 RESID 35 (C): H 8.207 8.207 8.179 0.028 RESID 36 (G): N 109.186 109.186 112.628 -3.442 RESID 36 (G): C 173.089 173.089 174.416 -1.327 RESID 36 (G): CA 46.750 46.750 47.049 -0.299 RESID 36 (G): H 8.323 8.323 9.126 -0.803 RESID 37 (T): N 111.632 111.632 112.587 -0.955 RESID 37 (T): HA 4.488 4.488 4.476 0.012 RESID 37 (T): C 171.669 171.669 172.635 -0.966 RESID 37 (T): CA 60.637 60.637 61.010 -0.373 RESID 37 (T): CB 68.679 68.679 71.032 -2.353 RESID 37 (T): H 7.840 7.840 7.839 0.001 RESID 38 (G): N 107.766 107.766 108.962 -1.196 RESID 38 (G): C 171.421 171.421 172.537 -1.116 RESID 38 (G): CA 46.735 46.735 45.177 1.558 RESID 38 (G): H 7.900 7.900 8.236 -0.336 RESID 39 (H): N 114.736 114.736 118.870 -4.134 RESID 39 (H): HA 4.984 4.984 5.019 -0.035 RESID 39 (H): C 172.300 172.300 173.324 -1.024 RESID 39 (H): CA 55.280 55.280 54.198 1.082 RESID 39 (H): CB 32.062 32.062 32.632 -0.570 RESID 39 (H): H 8.556 8.556 8.855 -0.299 RESID 40 (C): N 120.829 120.829 121.917 -1.088 RESID 40 (C): HA 5.548 5.548 5.084 0.464 RESID 40 (C): C 175.262 175.262 174.628 0.634 RESID 40 (C): CA 53.750 53.750 59.101 -5.351 RESID 40 (C): CB 40.792 40.792 26.164 14.628 RESID 40 (C): H 9.171 9.171 8.960 0.211 RESID 41 (E): N 121.498 121.498 124.921 -3.423 RESID 41 (E): HA 4.736 4.736 4.736 0.000 RESID 41 (E): C 174.513 174.513 175.102 -0.589 RESID 41 (E): CA 55.025 55.025 54.923 0.102 RESID 41 (E): CB 34.294 34.294 34.266 0.028 RESID 41 (E): H 9.526 9.526 9.262 0.264 RESID 42 (R): N 123.685 123.685 125.414 -1.729 RESID 42 (R): HA 4.695 4.695 4.874 -0.179 RESID 42 (R): C 175.923 175.923 175.852 0.071 RESID 42 (R): CA 56.011 56.011 56.120 -0.109 RESID 42 (R): CB 30.394 30.394 31.183 -0.789 RESID 42 (R): H 9.092 9.092 8.752 0.340 RESID 43 (R): N 124.944 124.944 124.849 0.095 RESID 43 (R): HA 4.756 4.756 4.549 0.207 RESID 43 (R): C 177.302 177.302 176.412 0.890 RESID 43 (R): CA 55.066 55.066 55.336 -0.270 RESID 43 (R): CB 31.982 31.982 32.128 -0.146 RESID 43 (R): H 8.327 8.327 9.033 -0.706 RESID 44 (G): N 118.484 118.484 114.864 3.620 RESID 44 (G): C 175.739 175.739 175.364 0.375 RESID 44 (G): CA 47.205 47.205 45.210 1.995 RESID 44 (G): H 9.479 9.479 9.128 0.351 RESID 45 (G): N 104.870 104.870 104.623 0.247 RESID 45 (G): C 173.882 173.882 175.085 -1.203 RESID 45 (G): CA 44.950 44.950 45.590 -0.640 RESID 45 (G): H 8.602 8.602 8.695 -0.093 RESID 46 (R): N 120.611 120.611 121.319 -0.708 RESID 46 (R): HA 4.951 4.951 4.927 0.024 RESID 46 (R): CA 53.238 53.238 52.519 0.719 RESID 46 (R): CB 31.845 31.845 30.129 1.716 RESID 46 (R): H 7.794 7.794 7.756 0.038 RESID 47 (P): HA 4.485 4.485 4.540 -0.055 RESID 47 (P): C 176.600 176.600 175.688 0.912 RESID 47 (P): CA 63.355 63.355 63.284 0.071 RESID 47 (P): CB 32.165 32.165 31.310 0.855 RESID 48 (T): N 125.296 125.296 120.958 4.338 RESID 48 (T): HA 4.546 4.546 4.525 0.021 RESID 48 (T): C 171.198 171.198 172.875 -1.677 RESID 48 (T): CA 63.415 63.415 60.943 2.472 RESID 48 (T): CB 71.932 71.932 72.511 -0.579 RESID 48 (T): H 9.526 9.526 8.906 0.620 RESID 49 (C): N 126.782 126.782 125.586 1.196 RESID 49 (C): HA 4.969 4.969 4.554 0.415 RESID 49 (C): C 172.343 172.343 174.686 -2.343 RESID 49 (C): CA 54.970 54.970 57.665 -2.695 RESID 49 (C): CB 36.652 36.652 26.413 10.239 RESID 49 (C): H 8.551 8.551 8.693 -0.142 RESID 50 (V): N 131.341 131.341 126.862 4.479 RESID 50 (V): HA 4.204 4.204 4.526 -0.322 RESID 50 (V): C 175.783 175.783 174.074 1.709 RESID 50 (V): CA 61.364 61.364 59.839 1.525 RESID 50 (V): CB 32.850 32.850 33.008 -0.158 RESID 50 (V): H 8.834 8.834 8.618 0.216 RESID 51 (C): N 124.963 124.963 126.416 -1.453 RESID 51 (C): HA 5.551 5.551 4.986 0.565 RESID 51 (C): C 175.266 175.266 174.802 0.464 RESID 51 (C): CA 53.045 53.045 58.343 -5.298 RESID 51 (C): CB 37.991 37.991 28.826 9.165 RESID 51 (C): H 8.707 8.707 8.728 -0.021 RESID 52 (S): N 115.877 115.877 117.649 -1.772 RESID 52 (S): HA 4.754 4.754 4.729 0.025 RESID 52 (S): C 172.533 172.533 173.629 -1.096 RESID 52 (S): CA 57.703 57.703 57.081 0.622 RESID 52 (S): CB 64.838 64.838 66.288 -1.450 RESID 52 (S): H 8.616 8.616 9.037 -0.421 RESID 53 (R): N 116.612 116.612 119.164 -2.552 RESID 53 (R): HA 4.016 4.016 3.950 0.066 RESID 53 (R): C 177.808 177.808 175.207 2.601 RESID 53 (R): CA 57.008 57.008 56.595 0.413 RESID 53 (R): CB 27.539 27.539 27.865 -0.326 RESID 53 (R): H 8.847 8.847 8.765 0.082 RESID 54 (C): N 119.474 119.474 116.542 2.932 RESID 54 (C): HA 4.999 4.999 4.987 0.012 RESID 54 (C): C 175.666 175.666 177.137 -1.471 RESID 54 (C): CA 56.833 56.833 58.640 -1.807 RESID 54 (C): CB 43.446 43.446 29.984 13.462 RESID 54 (C): H 8.785 8.785 8.261 0.524 RESID 55 (G): N 110.933 110.933 110.248 0.685 RESID 55 (G): C 174.020 174.020 174.347 -0.327 RESID 55 (G): CA 45.636 45.636 45.661 -0.025 RESID 55 (G): H 8.615 8.615 8.608 0.007 RESID 56 (N): N 118.995 118.995 118.207 0.788 RESID 56 (N): HA 4.803 4.803 4.612 0.191 RESID 56 (N): C 176.160 176.160 174.570 1.590 RESID 56 (N): CA 53.236 53.236 53.222 0.014 RESID 56 (N): CB 38.960 38.960 37.882 1.078 RESID 56 (N): H 8.587 8.587 8.029 0.558 RESID 57 (G): N 109.741 109.741 109.517 0.224 RESID 57 (G): C 174.914 174.914 173.967 0.947 RESID 57 (G): CA 45.570 45.570 45.493 0.077 RESID 57 (G): H 8.584 8.584 8.182 0.402 RESID 58 (G): N 108.896 108.896 109.517 -0.621 RESID 58 (G): C 174.748 174.748 174.340 0.408 RESID 58 (G): CA 45.510 45.510 45.172 0.338 RESID 58 (G): H 8.370 8.370 8.514 -0.144 RESID 59 (G): N 108.706 108.706 111.507 -2.801 RESID 59 (G): C 173.892 173.892 173.107 0.785 RESID 59 (G): CA 45.175 45.175 45.358 -0.184 RESID 59 (G): H 8.250 8.250 7.508 0.742 RESID 60 (E): N 120.238 120.238 119.411 0.827 RESID 60 (E): HA 4.272 4.272 4.079 0.193 RESID 60 (E): C 175.992 175.992 175.793 0.199 RESID 60 (E): CA 56.363 56.363 56.654 -0.291 RESID 60 (E): CB 30.385 30.385 29.645 0.740 RESID 60 (E): H 8.246 8.246 8.235 0.011 RESID 61 (W): N 123.067 123.067 121.404 1.663 RESID 61 (W): HA 5.005 5.005 5.019 -0.014 RESID 61 (W): CA 54.905 54.905 54.557 0.348 RESID 61 (W): CB 29.281 29.281 29.517 -0.236 RESID 61 (W): H 8.330 8.330 7.749 0.581 RESID 62 (P): HA 4.534 4.534 4.502 0.032 RESID 62 (P): C 176.634 176.634 177.009 -0.375 RESID 62 (P): CA 63.352 63.352 64.632 -1.280 RESID 62 (P): CB 32.170 32.170 32.121 0.049 RESID 63 (N): N 118.290 118.290 116.575 1.715 RESID 63 (N): HA 4.732 4.732 4.702 0.030 RESID 63 (N): C 174.777 174.777 174.136 0.641 RESID 63 (N): CA 53.081 53.081 52.976 0.105 RESID 63 (N): CB 38.965 38.965 38.982 -0.017 RESID 63 (N): H 8.446 8.446 8.507 -0.061 RESID 64 (L): N 123.853 123.853 119.079 4.774 RESID 64 (L): HA 4.695 4.695 4.234 0.461 RESID 64 (L): CA 53.262 53.262 54.297 -1.035 RESID 64 (L): CB 42.119 42.119 41.036 1.083 RESID 64 (L): H 8.197 8.197 7.940 0.257 RESID 65 (P): HA 4.495 4.495 4.696 -0.201 RESID 65 (P): C 177.023 177.023 175.897 1.126 RESID 65 (P): CA 63.232 63.232 62.892 0.339 RESID 65 (P): CB 31.994 31.994 30.722 1.272 RESID 66 (S): N 116.096 116.096 116.748 -0.652 RESID 66 (S): HA 4.471 4.471 4.660 -0.189 RESID 66 (S): C 174.769 174.769 174.531 0.238 RESID 66 (S): CA 58.393 58.393 57.629 0.764 RESID 66 (S): CB 63.882 63.882 65.526 -1.644 RESID 66 (S): H 8.434 8.434 7.721 0.713 RESID 67 (R): N 123.537 123.537 121.173 2.364 RESID 67 (R): HA 4.457 4.457 4.332 0.125 RESID 67 (R): C 175.819 175.819 177.006 -1.187 RESID 67 (R): CA 56.099 56.099 56.380 -0.281 RESID 67 (R): CB 30.879 30.879 30.411 0.468 RESID 67 (R): H 8.476 8.476 8.529 -0.053 N HA C CA CB H RESID 3 (A): 4.039 0.044 -0.399 1.098 -0.170 0.742 RESID 4 (L): 5.709 0.068 0.089 -1.663 1.502 -0.182 RESID 5 (D): 0.779 -0.220 0.965 -0.415 -2.116 0.605 RESID 6 (F): 4.922 0.471 1.536 -0.321 -0.629 0.300 RESID 7 (T): 3.212 0.291 1.796 3.326 -0.775 1.619 RESID 8 (S): 3.331 -0.159 -0.025 2.229 -0.111 0.848 RESID 9 (C): -4.403 0.180 -1.866 -1.130 16.981 0.339 RESID 10 (A): -0.701 -0.105 0.513 1.602 0.800 -0.402 RESID 11 (R): -2.951 0.316 -0.818 -0.442 0.883 1.263 RESID 12 (M): -1.141 -0.407 -1.023 1.623 -0.292 0.075 RESID 13 (N): 2.756 0.228 0.127 0.643 0.538 0.951 RESID 14 (D): 2.744 0.154 0.847 0.195 -1.562 -0.089 RESID 15 (G): 0.654 ----- -0.783 0.302 ----- 0.645 RESID 16 (A): 1.294 0.137 2.088 0.543 -0.532 0.383 RESID 17 (L): -0.070 0.120 0.393 0.456 0.528 0.606 RESID 18 (G): 1.206 ----- -0.105 0.748 ----- 0.050 RESID 19 (A): -2.729 0.134 1.250 0.762 -0.135 0.107 RESID 20 (K): 0.484 -0.210 0.702 0.836 0.687 -0.042 RESID 21 (V): 2.142 0.238 1.390 -0.502 0.563 0.774 RESID 22 (A): 1.570 0.246 -1.317 -0.733 0.777 0.172 RESID 23 (Q): -1.320 -0.014 0.237 0.883 0.170 -0.278 RESID 24 (A): -3.186 0.248 1.188 0.221 -0.245 -0.131 RESID 25 (A): 1.280 0.161 1.557 -0.165 -0.043 0.022 RESID 26 (C): 0.053 0.513 -1.156 -6.558 10.603 0.555 RESID 27 (I): -0.066 -0.143 0.690 0.994 0.306 -0.103 RESID 28 (S): -1.884 0.128 -0.134 0.504 -0.231 -0.161 RESID 29 (S): -1.807 -0.148 1.515 -1.019 0.316 0.489 RESID 30 (C): -1.652 0.238 0.379 -4.142 10.331 0.467 RESID 31 (K): 3.521 0.273 1.883 0.588 -0.173 0.386 RESID 32 (F): 2.202 0.229 -0.089 -0.234 -0.070 -0.181 RESID 33 (Q): 0.384 0.071 -1.728 0.330 0.742 -0.142 RESID 34 (N): -3.051 0.034 1.033 0.812 -0.233 0.150 RESID 35 (C): -0.222 0.415 -1.953 -2.439 17.769 0.028 RESID 36 (G): -3.442 ----- -1.327 -0.299 ----- -0.803 RESID 37 (T): -0.955 0.012 -0.966 -0.373 -2.353 0.001 RESID 38 (G): -1.196 ----- -1.116 1.558 ----- -0.336 RESID 39 (H): -4.134 -0.035 -1.024 1.082 -0.570 -0.299 RESID 40 (C): -1.088 0.464 0.634 -5.351 14.628 0.211 RESID 41 (E): -3.423 0.000 -0.589 0.102 0.028 0.264 RESID 42 (R): -1.729 -0.179 0.071 -0.109 -0.789 0.340 RESID 43 (R): 0.095 0.207 0.890 -0.270 -0.146 -0.706 RESID 44 (G): 3.620 ----- 0.375 1.995 ----- 0.351 RESID 45 (G): 0.247 ----- -1.203 -0.640 ----- -0.093 RESID 46 (R): -0.708 0.024 ----- 0.719 1.716 0.038 RESID 47 (P): ----- -0.055 0.912 0.071 0.855 ----- RESID 48 (T): 4.338 0.021 -1.677 2.472 -0.579 0.620 RESID 49 (C): 1.196 0.415 -2.343 -2.695 10.239 -0.142 RESID 50 (V): 4.479 -0.322 1.709 1.525 -0.158 0.216 RESID 51 (C): -1.453 0.565 0.464 -5.298 9.165 -0.021 RESID 52 (S): -1.772 0.025 -1.096 0.622 -1.450 -0.421 RESID 53 (R): -2.552 0.066 2.601 0.413 -0.326 0.082 RESID 54 (C): 2.932 0.012 -1.471 -1.807 13.462 0.524 RESID 55 (G): 0.685 ----- -0.327 -0.025 ----- 0.007 RESID 56 (N): 0.788 0.191 1.590 0.014 1.078 0.558 RESID 57 (G): 0.224 ----- 0.947 0.077 ----- 0.402 RESID 58 (G): -0.621 ----- 0.408 0.338 ----- -0.144 RESID 59 (G): -2.801 ----- 0.785 -0.184 ----- 0.742 RESID 60 (E): 0.827 0.193 0.199 -0.291 0.740 0.011 RESID 61 (W): 1.663 -0.014 ----- 0.348 -0.236 0.581 RESID 62 (P): ----- 0.032 -0.375 -1.280 0.049 ----- RESID 63 (N): 1.715 0.030 0.641 0.105 -0.017 -0.061 RESID 64 (L): 4.774 0.461 ----- -1.035 1.083 0.257 RESID 65 (P): ----- -0.201 1.126 0.339 1.272 ----- RESID 66 (S): -0.652 -0.189 0.238 0.764 -1.644 0.713 RESID 67 (R): 2.364 0.125 -1.187 -0.281 0.468 -0.053 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 63 Average Difference: -0.358 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 76 Average Difference: -0.124 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 63 Average Difference: -0.129 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.697 ppm Count: 66 Average Difference: 0.132 +/- 1.705 ppm DATA CS_STAT_INFO CB RMS: 5.081 ppm Count: 56 Average Difference: -1.865 +/- 4.769 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 63 Average Difference: -0.209 +/- 0.438 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 119.175 -3.227 RESID 2 (S): HA 4.612 4.612 4.668 -0.056 RESID 2 (S): C 173.852 173.852 173.267 0.585 RESID 2 (S): CA 58.197 58.197 58.098 0.099 RESID 2 (S): CB 64.529 64.529 62.966 1.563 RESID 2 (S): H 8.666 8.666 8.353 0.313 RESID 3 (A): N 126.294 126.294 127.400 -1.106 RESID 3 (A): HA 4.442 4.442 4.739 -0.297 RESID 3 (A): C 176.714 176.714 177.683 -0.969 RESID 3 (A): CA 52.473 52.473 51.775 0.698 RESID 3 (A): CB 19.661 19.661 20.529 -0.868 RESID 3 (A): H 8.433 8.433 8.438 -0.005 RESID 4 (L): N 121.327 121.327 119.674 1.653 RESID 4 (L): HA 4.567 4.567 4.454 0.113 RESID 4 (L): C 176.271 176.271 176.544 -0.273 RESID 4 (L): CA 54.564 54.564 55.900 -1.335 RESID 4 (L): CB 43.766 43.766 42.160 1.607 RESID 4 (L): H 8.165 8.165 8.493 -0.328 RESID 5 (D): N 119.103 119.103 118.326 0.777 RESID 5 (D): HA 4.621 4.621 4.819 -0.198 RESID 5 (D): C 176.301 176.301 174.669 1.632 RESID 5 (D): CA 53.098 53.098 53.496 -0.398 RESID 5 (D): CB 42.169 42.169 42.734 -0.565 RESID 5 (D): H 8.097 8.097 7.784 0.313 RESID 6 (F): N 123.716 123.716 116.827 6.889 RESID 6 (F): HA 5.139 5.139 4.790 0.349 RESID 6 (F): C 176.266 176.266 175.011 1.255 RESID 6 (F): CA 57.768 57.768 57.493 0.275 RESID 6 (F): CB 39.425 39.425 39.719 -0.294 RESID 6 (F): H 8.841 8.841 8.398 0.443 RESID 7 (T): N 114.338 114.338 110.838 3.500 RESID 7 (T): HA 4.590 4.590 4.380 0.210 RESID 7 (T): C 177.294 177.294 175.625 1.669 RESID 7 (T): CA 63.423 63.423 59.468 3.955 RESID 7 (T): CB 70.175 70.175 71.738 -1.563 RESID 7 (T): H 8.809 8.809 6.619 2.190 RESID 8 (S): N 122.221 122.221 117.244 4.977 RESID 8 (S): HA 4.158 4.158 4.215 -0.057 RESID 8 (S): C 175.146 175.146 174.792 0.354 RESID 8 (S): CA 62.906 62.906 60.753 2.153 RESID 8 (S): CB 62.807 62.807 63.155 -0.348 RESID 8 (S): H 9.657 9.657 8.743 0.914 RESID 9 (C): N 113.381 113.381 117.213 -3.832 RESID 9 (C): HA 4.748 4.748 4.649 0.099 RESID 9 (C): C 174.389 174.389 176.124 -1.735 RESID 9 (C): CA 57.155 57.155 57.566 -0.411 RESID 9 (C): CB 41.841 41.841 25.069 16.772 RESID 9 (C): H 8.694 8.694 8.274 0.420 RESID 10 (A): N 123.467 123.467 125.058 -1.591 RESID 10 (A): HA 3.934 3.934 3.949 -0.015 RESID 10 (A): C 179.432 179.432 178.633 0.799 RESID 10 (A): CA 56.491 56.491 55.511 0.980 RESID 10 (A): CB 19.361 19.361 18.521 0.840 RESID 10 (A): H 7.344 7.344 7.546 -0.202 RESID 11 (R): N 114.563 114.563 116.979 -2.416 RESID 11 (R): HA 4.425 4.425 4.108 0.317 RESID 11 (R): C 177.471 177.471 177.800 -0.329 RESID 11 (R): CA 56.619 56.619 57.632 -1.013 RESID 11 (R): CB 29.728 29.728 28.699 1.029 RESID 11 (R): H 9.161 9.161 8.463 0.699 RESID 12 (M): N 115.606 115.606 117.581 -1.975 RESID 12 (M): HA 3.819 3.819 4.224 -0.405 RESID 12 (M): C 175.125 175.125 175.993 -0.868 RESID 12 (M): CA 59.617 59.617 57.925 1.692 RESID 12 (M): CB 32.017 32.017 32.283 -0.267 RESID 12 (M): H 7.976 7.976 7.824 0.152 RESID 13 (N): N 117.664 117.664 113.822 3.842 RESID 13 (N): HA 5.102 5.102 4.891 0.211 RESID 13 (N): C 175.540 175.540 175.293 0.247 RESID 13 (N): CA 53.516 53.516 52.723 0.793 RESID 13 (N): CB 39.326 39.326 38.777 0.549 RESID 13 (N): H 8.714 8.714 7.639 1.075 RESID 14 (D): N 123.427 123.427 120.882 2.545 RESID 14 (D): HA 4.894 4.894 4.625 0.269 RESID 14 (D): C 176.553 176.553 175.982 0.571 RESID 14 (D): CA 53.211 53.211 53.502 -0.291 RESID 14 (D): CB 39.655 39.655 41.306 -1.651 RESID 14 (D): H 8.057 8.057 8.187 -0.130 RESID 15 (G): N 108.142 108.142 106.906 1.236 RESID 15 (G): C 173.718 173.718 173.837 -0.119 RESID 15 (G): CA 44.536 44.536 44.420 0.116 RESID 15 (G): H 7.833 7.833 7.282 0.551 RESID 16 (A): N 124.207 124.207 123.245 0.962 RESID 16 (A): HA 4.201 4.201 4.181 0.020 RESID 16 (A): C 181.227 181.227 179.224 2.003 RESID 16 (A): CA 55.357 55.357 54.441 0.916 RESID 16 (A): CB 18.438 18.438 19.063 -0.625 RESID 16 (A): H 8.706 8.706 8.238 0.468 RESID 17 (L): N 118.708 118.708 119.346 -0.638 RESID 17 (L): HA 4.273 4.273 4.198 0.075 RESID 17 (L): C 179.193 179.193 178.572 0.621 RESID 17 (L): CA 57.614 57.614 56.518 1.096 RESID 17 (L): CB 41.410 41.410 40.804 0.606 RESID 17 (L): H 8.696 8.696 8.051 0.645 RESID 18 (G): N 107.929 107.929 105.800 2.129 RESID 18 (G): C 175.408 175.408 175.652 -0.244 RESID 18 (G): CA 47.877 47.877 47.115 0.762 RESID 18 (G): H 7.612 7.612 8.578 -0.966 RESID 19 (A): N 121.305 121.305 123.862 -2.557 RESID 19 (A): HA 4.026 4.026 3.946 0.080 RESID 19 (A): C 180.791 180.791 179.459 1.332 RESID 19 (A): CA 56.169 56.169 55.197 0.972 RESID 19 (A): CB 18.220 18.220 18.337 -0.117 RESID 19 (A): H 7.974 7.974 7.716 0.258 RESID 20 (K): N 119.157 119.157 118.463 0.694 RESID 20 (K): HA 4.199 4.199 4.345 -0.146 RESID 20 (K): C 179.882 179.882 179.103 0.779 RESID 20 (K): CA 59.545 59.545 58.520 1.025 RESID 20 (K): CB 32.808 32.808 31.980 0.828 RESID 20 (K): H 7.584 7.584 7.620 -0.036 RESID 21 (V): N 122.484 122.484 120.313 2.171 RESID 21 (V): HA 3.800 3.800 3.612 0.188 RESID 21 (V): C 178.980 178.980 177.561 1.419 RESID 21 (V): CA 66.162 66.162 66.514 -0.352 RESID 21 (V): CB 32.062 32.062 31.344 0.718 RESID 21 (V): H 8.472 8.472 7.728 0.744 RESID 22 (A): N 124.043 124.043 123.139 0.904 RESID 22 (A): HA 4.452 4.452 4.284 0.168 RESID 22 (A): C 178.351 178.351 179.718 -1.367 RESID 22 (A): CA 54.379 54.379 55.127 -0.747 RESID 22 (A): CB 19.355 19.355 18.559 0.796 RESID 22 (A): H 8.750 8.750 8.490 0.260 RESID 23 (Q): N 117.277 117.277 118.844 -1.567 RESID 23 (Q): HA 4.036 4.036 4.061 -0.025 RESID 23 (Q): C 178.377 178.377 178.153 0.224 RESID 23 (Q): CA 59.385 59.385 58.559 0.826 RESID 23 (Q): CB 28.577 28.577 28.446 0.131 RESID 23 (Q): H 7.950 7.950 8.217 -0.267 RESID 24 (A): N 119.981 119.981 123.019 -3.038 RESID 24 (A): HA 4.163 4.163 3.968 0.195 RESID 24 (A): C 180.653 180.653 179.484 1.169 RESID 24 (A): CA 55.228 55.228 55.046 0.182 RESID 24 (A): CB 18.011 18.011 18.251 -0.240 RESID 24 (A): H 7.833 7.833 7.954 -0.121 RESID 25 (A): N 122.799 122.799 120.890 1.909 RESID 25 (A): HA 4.227 4.227 3.949 0.278 RESID 25 (A): C 180.617 180.617 179.010 1.607 RESID 25 (A): CA 55.126 55.126 55.114 0.012 RESID 25 (A): CB 18.105 18.105 18.144 -0.039 RESID 25 (A): H 8.459 8.459 8.463 -0.004 RESID 26 (C): N 118.932 118.932 119.087 -0.155 RESID 26 (C): HA 4.713 4.713 4.250 0.463 RESID 26 (C): C 175.945 175.945 177.836 -1.891 RESID 26 (C): CA 55.572 55.572 62.245 -6.673 RESID 26 (C): CB 36.331 36.331 25.878 10.453 RESID 26 (C): H 8.691 8.691 8.108 0.583 RESID 27 (I): N 120.719 120.719 121.918 -1.199 RESID 27 (I): HA 3.333 3.333 3.550 -0.217 RESID 27 (I): C 178.580 178.580 178.009 0.571 RESID 27 (I): CA 67.141 67.141 66.078 1.063 RESID 27 (I): CB 37.993 37.993 37.736 0.257 RESID 27 (I): H 8.617 8.617 8.618 -0.001 RESID 28 (S): N 113.943 113.943 115.776 -1.833 RESID 28 (S): HA 4.024 4.024 4.187 -0.163 RESID 28 (S): C 176.950 176.950 176.791 0.159 RESID 28 (S): CA 62.789 62.789 62.716 0.073 RESID 28 (S): CB 62.250 62.250 62.806 -0.556 RESID 28 (S): H 7.979 7.979 8.455 -0.476 RESID 29 (S): N 117.700 117.700 117.792 -0.092 RESID 29 (S): HA 4.368 4.368 4.106 0.262 RESID 29 (S): C 178.416 178.416 176.731 1.685 RESID 29 (S): CA 61.091 61.091 61.255 -0.165 RESID 29 (S): CB 63.329 63.329 62.189 1.140 RESID 29 (S): H 8.398 8.398 8.340 0.058 RESID 30 (C): N 120.023 120.023 122.819 -2.796 RESID 30 (C): HA 4.446 4.446 4.257 0.189 RESID 30 (C): C 177.681 177.681 177.670 0.011 RESID 30 (C): CA 58.035 58.035 62.444 -4.409 RESID 30 (C): CB 36.392 36.392 25.962 10.430 RESID 30 (C): H 8.847 8.847 8.407 0.440 RESID 31 (K): N 124.288 124.288 121.054 3.234 RESID 31 (K): HA 4.538 4.538 4.340 0.198 RESID 31 (K): C 181.518 181.518 179.852 1.666 RESID 31 (K): CA 59.789 59.789 59.385 0.404 RESID 31 (K): CB 31.860 31.860 32.316 -0.456 RESID 31 (K): H 8.640 8.640 8.291 0.349 RESID 32 (F): N 121.183 121.183 119.824 1.359 RESID 32 (F): HA 4.513 4.513 4.243 0.270 RESID 32 (F): C 176.834 176.834 177.349 -0.515 RESID 32 (F): CA 60.721 60.721 61.199 -0.478 RESID 32 (F): CB 38.682 38.682 38.984 -0.302 RESID 32 (F): H 8.033 8.033 8.890 -0.857 RESID 33 (Q): N 116.602 116.602 115.500 1.102 RESID 33 (Q): HA 4.450 4.450 4.350 0.100 RESID 33 (Q): C 174.236 174.236 175.866 -1.630 RESID 33 (Q): CA 55.176 55.176 55.045 0.131 RESID 33 (Q): CB 29.401 29.401 28.591 0.810 RESID 33 (Q): H 7.482 7.482 7.720 -0.238 RESID 34 (N): N 113.176 113.176 116.428 -3.252 RESID 34 (N): HA 4.441 4.441 4.343 0.098 RESID 34 (N): C 174.477 174.477 173.490 0.987 RESID 34 (N): CA 54.625 54.625 53.752 0.873 RESID 34 (N): CB 36.774 36.774 36.895 -0.121 RESID 34 (N): H 8.053 8.053 7.806 0.247 RESID 35 (C): N 115.883 115.883 116.366 -0.483 RESID 35 (C): HA 5.286 5.286 5.010 0.276 RESID 35 (C): C 174.469 174.469 176.379 -1.910 RESID 35 (C): CA 55.882 55.882 57.995 -2.113 RESID 35 (C): CB 46.807 46.807 29.548 17.259 RESID 35 (C): H 8.207 8.207 8.236 -0.029 RESID 36 (G): N 109.186 109.186 111.963 -2.777 RESID 36 (G): C 173.089 173.089 174.268 -1.179 RESID 36 (G): CA 46.750 46.750 47.174 -0.424 RESID 36 (G): H 8.323 8.323 9.055 -0.732 RESID 37 (T): N 111.632 111.632 112.478 -0.846 RESID 37 (T): HA 4.488 4.488 4.522 -0.034 RESID 37 (T): C 171.669 171.669 172.561 -0.892 RESID 37 (T): CA 60.637 60.637 61.239 -0.602 RESID 37 (T): CB 68.679 68.679 70.614 -1.935 RESID 37 (T): H 7.840 7.840 7.884 -0.044 RESID 38 (G): N 107.766 107.766 108.061 -0.295 RESID 38 (G): C 171.421 171.421 172.418 -0.997 RESID 38 (G): CA 46.735 46.735 45.312 1.423 RESID 38 (G): H 7.900 7.900 8.290 -0.390 RESID 39 (H): N 114.736 114.736 118.739 -4.003 RESID 39 (H): HA 4.984 4.984 4.953 0.031 RESID 39 (H): C 172.300 172.300 173.217 -0.917 RESID 39 (H): CA 55.280 55.280 54.142 1.138 RESID 39 (H): CB 32.062 32.062 32.423 -0.361 RESID 39 (H): H 8.556 8.556 8.716 -0.160 RESID 40 (C): N 120.829 120.829 121.846 -1.017 RESID 40 (C): HA 5.548 5.548 5.124 0.424 RESID 40 (C): C 175.262 175.262 174.793 0.469 RESID 40 (C): CA 53.750 53.750 59.150 -5.399 RESID 40 (C): CB 40.792 40.792 26.228 14.564 RESID 40 (C): H 9.171 9.171 8.942 0.229 RESID 41 (E): N 121.498 121.498 125.328 -3.830 RESID 41 (E): HA 4.736 4.736 4.712 0.024 RESID 41 (E): C 174.513 174.513 175.265 -0.752 RESID 41 (E): CA 55.025 55.025 54.790 0.235 RESID 41 (E): CB 34.294 34.294 34.126 0.168 RESID 41 (E): H 9.526 9.526 9.276 0.250 RESID 42 (R): N 123.685 123.685 125.856 -2.171 RESID 42 (R): HA 4.695 4.695 4.662 0.033 RESID 42 (R): C 175.923 175.923 175.902 0.021 RESID 42 (R): CA 56.011 56.011 56.466 -0.455 RESID 42 (R): CB 30.394 30.394 30.955 -0.561 RESID 42 (R): H 9.092 9.092 8.709 0.383 RESID 43 (R): N 124.944 124.944 125.023 -0.079 RESID 43 (R): HA 4.756 4.756 4.492 0.264 RESID 43 (R): C 177.302 177.302 176.617 0.685 RESID 43 (R): CA 55.066 55.066 53.784 1.282 RESID 43 (R): CB 31.982 31.982 29.817 2.165 RESID 43 (R): H 8.327 8.327 9.062 -0.735 RESID 44 (G): N 118.484 118.484 115.183 3.301 RESID 44 (G): C 175.739 175.739 174.616 1.123 RESID 44 (G): CA 47.205 47.205 45.566 1.639 RESID 44 (G): H 9.479 9.479 9.089 0.390 RESID 45 (G): N 104.870 104.870 105.287 -0.417 RESID 45 (G): C 173.882 173.882 175.229 -1.347 RESID 45 (G): CA 44.950 44.950 45.072 -0.122 RESID 45 (G): H 8.602 8.602 8.651 -0.049 RESID 46 (R): N 120.611 120.611 122.178 -1.567 RESID 46 (R): HA 4.951 4.951 4.854 0.097 RESID 46 (R): CA 53.238 53.238 52.923 0.315 RESID 46 (R): CB 31.845 31.845 29.719 2.126 RESID 46 (R): H 7.794 7.794 7.747 0.047 RESID 47 (P): HA 4.485 4.485 4.372 0.113 RESID 47 (P): C 176.600 176.600 175.831 0.769 RESID 47 (P): CA 63.355 63.355 63.897 -0.542 RESID 47 (P): CB 32.165 32.165 30.959 1.206 RESID 48 (T): N 125.296 125.296 120.763 4.533 RESID 48 (T): HA 4.546 4.546 4.482 0.064 RESID 48 (T): C 171.198 171.198 173.055 -1.857 RESID 48 (T): CA 63.415 63.415 61.181 2.234 RESID 48 (T): CB 71.932 71.932 71.897 0.035 RESID 48 (T): H 9.526 9.526 8.686 0.840 RESID 49 (C): N 126.782 126.782 125.287 1.495 RESID 49 (C): HA 4.969 4.969 4.538 0.431 RESID 49 (C): C 172.343 172.343 174.707 -2.364 RESID 49 (C): CA 54.970 54.970 57.542 -2.572 RESID 49 (C): CB 36.652 36.652 26.487 10.165 RESID 49 (C): H 8.551 8.551 8.687 -0.136 RESID 50 (V): N 131.341 131.341 127.105 4.236 RESID 50 (V): HA 4.204 4.204 4.497 -0.293 RESID 50 (V): C 175.783 175.783 174.113 1.670 RESID 50 (V): CA 61.364 61.364 60.030 1.334 RESID 50 (V): CB 32.850 32.850 32.207 0.643 RESID 50 (V): H 8.834 8.834 8.581 0.253 RESID 51 (C): N 124.963 124.963 126.782 -1.819 RESID 51 (C): HA 5.551 5.551 5.059 0.492 RESID 51 (C): C 175.266 175.266 174.952 0.314 RESID 51 (C): CA 53.045 53.045 58.018 -4.973 RESID 51 (C): CB 37.991 37.991 29.460 8.531 RESID 51 (C): H 8.707 8.707 8.714 -0.007 RESID 52 (S): N 115.877 115.877 117.412 -1.535 RESID 52 (S): HA 4.754 4.754 4.729 0.025 RESID 52 (S): C 172.533 172.533 173.649 -1.116 RESID 52 (S): CA 57.703 57.703 57.632 0.071 RESID 52 (S): CB 64.838 64.838 66.162 -1.324 RESID 52 (S): H 8.616 8.616 8.912 -0.296 RESID 53 (R): N 116.612 116.612 118.071 -1.459 RESID 53 (R): HA 4.016 4.016 3.995 0.021 RESID 53 (R): C 177.808 177.808 175.664 2.144 RESID 53 (R): CA 57.008 57.008 56.946 0.062 RESID 53 (R): CB 27.539 27.539 27.601 -0.062 RESID 53 (R): H 8.847 8.847 8.867 -0.020 RESID 54 (C): N 119.474 119.474 115.197 4.277 RESID 54 (C): HA 4.999 4.999 5.043 -0.044 RESID 54 (C): C 175.666 175.666 176.380 -0.714 RESID 54 (C): CA 56.833 56.833 58.172 -1.339 RESID 54 (C): CB 43.446 43.446 29.731 13.715 RESID 54 (C): H 8.785 8.785 8.050 0.735 RESID 55 (G): N 110.933 110.933 109.683 1.250 RESID 55 (G): C 174.020 174.020 173.694 0.326 RESID 55 (G): CA 45.636 45.636 45.959 -0.323 RESID 55 (G): H 8.615 8.615 8.701 -0.086 RESID 56 (N): N 118.995 118.995 121.754 -2.759 RESID 56 (N): HA 4.803 4.803 4.731 0.072 RESID 56 (N): C 176.160 176.160 174.998 1.162 RESID 56 (N): CA 53.236 53.236 52.254 0.982 RESID 56 (N): CB 38.960 38.960 40.586 -1.626 RESID 56 (N): H 8.587 8.587 8.251 0.336 RESID 57 (G): N 109.741 109.741 108.753 0.988 RESID 57 (G): C 174.914 174.914 174.642 0.272 RESID 57 (G): CA 45.570 45.570 44.582 0.988 RESID 57 (G): H 8.584 8.584 8.460 0.124 RESID 58 (G): N 108.896 108.896 111.095 -2.199 RESID 58 (G): C 174.748 174.748 174.744 0.004 RESID 58 (G): CA 45.510 45.510 44.980 0.530 RESID 58 (G): H 8.370 8.370 8.165 0.205 RESID 59 (G): N 108.706 108.706 109.411 -0.705 RESID 59 (G): C 173.892 173.892 174.085 -0.193 RESID 59 (G): CA 45.175 45.175 45.350 -0.175 RESID 59 (G): H 8.250 8.250 8.296 -0.046 RESID 60 (E): N 120.238 120.238 119.722 0.516 RESID 60 (E): HA 4.272 4.272 4.229 0.043 RESID 60 (E): C 175.992 175.992 173.940 2.052 RESID 60 (E): CA 56.363 56.363 54.855 1.508 RESID 60 (E): CB 30.385 30.385 31.369 -0.984 RESID 60 (E): H 8.246 8.246 7.645 0.601 RESID 61 (W): N 123.067 123.067 120.648 2.419 RESID 61 (W): HA 5.005 5.005 5.045 -0.040 RESID 61 (W): CA 54.905 54.905 54.752 0.152 RESID 61 (W): CB 29.281 29.281 30.713 -1.432 RESID 61 (W): H 8.330 8.330 8.197 0.133 RESID 62 (P): HA 4.534 4.534 4.294 0.240 RESID 62 (P): C 176.634 176.634 176.858 -0.224 RESID 62 (P): CA 63.352 63.352 64.660 -1.308 RESID 62 (P): CB 32.170 32.170 32.496 -0.326 RESID 63 (N): N 118.290 118.290 115.336 2.954 RESID 63 (N): HA 4.732 4.732 4.878 -0.146 RESID 63 (N): C 174.777 174.777 173.491 1.286 RESID 63 (N): CA 53.081 53.081 52.847 0.234 RESID 63 (N): CB 38.965 38.965 39.762 -0.797 RESID 63 (N): H 8.446 8.446 8.089 0.357 RESID 64 (L): N 123.853 123.853 121.063 2.790 RESID 64 (L): HA 4.695 4.695 4.165 0.530 RESID 64 (L): CA 53.262 53.262 54.443 -1.181 RESID 64 (L): CB 42.119 42.119 41.312 0.806 RESID 64 (L): H 8.197 8.197 7.975 0.222 RESID 65 (P): HA 4.495 4.495 4.432 0.063 RESID 65 (P): C 177.023 177.023 175.855 1.168 RESID 65 (P): CA 63.232 63.232 62.433 0.799 RESID 65 (P): CB 31.994 31.994 29.934 2.060 RESID 66 (S): N 116.096 116.096 116.581 -0.485 RESID 66 (S): HA 4.471 4.471 4.346 0.125 RESID 66 (S): C 174.769 174.769 175.403 -0.634 RESID 66 (S): CA 58.393 58.393 57.686 0.707 RESID 66 (S): CB 63.882 63.882 64.590 -0.708 RESID 66 (S): H 8.434 8.434 7.981 0.453 RESID 67 (R): N 123.537 123.537 124.782 -1.245 RESID 67 (R): HA 4.457 4.457 4.474 -0.017 RESID 67 (R): C 175.819 175.819 176.341 -0.522 RESID 67 (R): CA 56.099 56.099 56.374 -0.275 RESID 67 (R): CB 30.879 30.879 30.633 0.246 RESID 67 (R): H 8.476 8.476 8.786 -0.310 N HA C CA CB H RESID 3 (A): -1.106 -0.297 -0.969 0.698 -0.868 -0.005 RESID 4 (L): 1.653 0.113 -0.273 -1.335 1.607 -0.328 RESID 5 (D): 0.777 -0.198 1.632 -0.398 -0.565 0.313 RESID 6 (F): 6.889 0.349 1.255 0.275 -0.294 0.443 RESID 7 (T): 3.500 0.210 1.669 3.955 -1.563 2.190 RESID 8 (S): 4.977 -0.057 0.354 2.153 -0.348 0.914 RESID 9 (C): -3.832 0.099 -1.735 -0.411 16.772 0.420 RESID 10 (A): -1.591 -0.015 0.799 0.980 0.840 -0.202 RESID 11 (R): -2.416 0.317 -0.329 -1.013 1.029 0.699 RESID 12 (M): -1.975 -0.405 -0.868 1.692 -0.267 0.152 RESID 13 (N): 3.842 0.211 0.247 0.793 0.549 1.075 RESID 14 (D): 2.545 0.269 0.571 -0.291 -1.651 -0.130 RESID 15 (G): 1.236 ----- -0.119 0.116 ----- 0.551 RESID 16 (A): 0.962 0.020 2.003 0.916 -0.625 0.468 RESID 17 (L): -0.638 0.075 0.621 1.096 0.606 0.645 RESID 18 (G): 2.129 ----- -0.244 0.762 ----- -0.966 RESID 19 (A): -2.557 0.080 1.332 0.972 -0.117 0.258 RESID 20 (K): 0.694 -0.146 0.779 1.025 0.828 -0.036 RESID 21 (V): 2.171 0.188 1.419 -0.352 0.718 0.744 RESID 22 (A): 0.904 0.168 -1.367 -0.747 0.796 0.260 RESID 23 (Q): -1.567 -0.025 0.224 0.826 0.131 -0.267 RESID 24 (A): -3.038 0.195 1.169 0.182 -0.240 -0.121 RESID 25 (A): 1.909 0.278 1.607 0.012 -0.039 -0.004 RESID 26 (C): -0.155 0.463 -1.891 -6.673 10.453 0.583 RESID 27 (I): -1.199 -0.217 0.571 1.063 0.257 -0.001 RESID 28 (S): -1.833 -0.163 0.159 0.073 -0.556 -0.476 RESID 29 (S): -0.092 0.262 1.685 -0.165 1.140 0.058 RESID 30 (C): -2.796 0.189 0.011 -4.409 10.430 0.440 RESID 31 (K): 3.234 0.198 1.666 0.404 -0.456 0.349 RESID 32 (F): 1.359 0.270 -0.515 -0.478 -0.302 -0.857 RESID 33 (Q): 1.102 0.100 -1.630 0.131 0.810 -0.238 RESID 34 (N): -3.252 0.098 0.987 0.873 -0.121 0.247 RESID 35 (C): -0.483 0.276 -1.910 -2.113 17.259 -0.029 RESID 36 (G): -2.777 ----- -1.179 -0.424 ----- -0.732 RESID 37 (T): -0.846 -0.034 -0.892 -0.602 -1.935 -0.044 RESID 38 (G): -0.295 ----- -0.997 1.423 ----- -0.390 RESID 39 (H): -4.003 0.031 -0.917 1.138 -0.361 -0.160 RESID 40 (C): -1.017 0.424 0.469 -5.399 14.564 0.229 RESID 41 (E): -3.830 0.024 -0.752 0.235 0.168 0.250 RESID 42 (R): -2.171 0.033 0.021 -0.455 -0.561 0.383 RESID 43 (R): -0.079 0.264 0.685 1.282 2.165 -0.735 RESID 44 (G): 3.301 ----- 1.123 1.639 ----- 0.390 RESID 45 (G): -0.417 ----- -1.347 -0.122 ----- -0.049 RESID 46 (R): -1.567 0.097 ----- 0.315 2.126 0.047 RESID 47 (P): ----- 0.113 0.769 -0.542 1.206 ----- RESID 48 (T): 4.533 0.064 -1.857 2.234 0.035 0.840 RESID 49 (C): 1.495 0.431 -2.364 -2.572 10.165 -0.136 RESID 50 (V): 4.236 -0.293 1.670 1.334 0.643 0.253 RESID 51 (C): -1.819 0.492 0.314 -4.973 8.531 -0.007 RESID 52 (S): -1.535 0.025 -1.116 0.071 -1.324 -0.296 RESID 53 (R): -1.459 0.021 2.144 0.062 -0.062 -0.020 RESID 54 (C): 4.277 -0.044 -0.714 -1.339 13.715 0.735 RESID 55 (G): 1.250 ----- 0.326 -0.323 ----- -0.086 RESID 56 (N): -2.759 0.072 1.162 0.982 -1.626 0.336 RESID 57 (G): 0.988 ----- 0.272 0.988 ----- 0.124 RESID 58 (G): -2.199 ----- 0.004 0.530 ----- 0.205 RESID 59 (G): -0.705 ----- -0.193 -0.175 ----- -0.046 RESID 60 (E): 0.516 0.043 2.052 1.508 -0.984 0.601 RESID 61 (W): 2.419 -0.040 ----- 0.152 -1.432 0.133 RESID 62 (P): ----- 0.240 -0.224 -1.308 -0.326 ----- RESID 63 (N): 2.954 -0.146 1.286 0.234 -0.797 0.357 RESID 64 (L): 2.790 0.530 ----- -1.181 0.806 0.222 RESID 65 (P): ----- 0.063 1.168 0.799 2.060 ----- RESID 66 (S): -0.485 0.125 -0.634 0.707 -0.708 0.453 RESID 67 (R): -1.245 -0.017 -0.522 -0.275 0.246 -0.310 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 63 Average Difference: -0.122 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 76 Average Difference: -0.131 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 63 Average Difference: -0.147 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.707 ppm Count: 66 Average Difference: 0.051 +/- 1.719 ppm DATA CS_STAT_INFO CB RMS: 5.038 ppm Count: 56 Average Difference: -1.859 +/- 4.725 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 63 Average Difference: -0.159 +/- 0.491 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 118.017 -2.069 RESID 2 (S): HA 4.612 4.612 4.789 -0.177 RESID 2 (S): C 173.852 173.852 173.409 0.443 RESID 2 (S): CA 58.197 58.197 58.607 -0.410 RESID 2 (S): CB 64.529 64.529 62.615 1.914 RESID 2 (S): H 8.666 8.666 8.389 0.277 RESID 3 (A): N 126.294 126.294 128.081 -1.787 RESID 3 (A): HA 4.442 4.442 4.507 -0.065 RESID 3 (A): C 176.714 176.714 177.060 -0.346 RESID 3 (A): CA 52.473 52.473 51.741 0.732 RESID 3 (A): CB 19.661 19.661 20.037 -0.376 RESID 3 (A): H 8.433 8.433 8.432 0.001 RESID 4 (L): N 121.327 121.327 120.191 1.136 RESID 4 (L): HA 4.567 4.567 4.566 0.001 RESID 4 (L): C 176.271 176.271 176.485 -0.214 RESID 4 (L): CA 54.564 54.564 55.703 -1.139 RESID 4 (L): CB 43.766 43.766 42.256 1.510 RESID 4 (L): H 8.165 8.165 8.387 -0.222 RESID 5 (D): N 119.103 119.103 120.586 -1.483 RESID 5 (D): HA 4.621 4.621 4.879 -0.258 RESID 5 (D): C 176.301 176.301 175.673 0.628 RESID 5 (D): CA 53.098 53.098 53.944 -0.846 RESID 5 (D): CB 42.169 42.169 41.777 0.392 RESID 5 (D): H 8.097 8.097 8.210 -0.113 RESID 6 (F): N 123.716 123.716 119.749 3.967 RESID 6 (F): HA 5.139 5.139 4.774 0.365 RESID 6 (F): C 176.266 176.266 175.546 0.720 RESID 6 (F): CA 57.768 57.768 57.991 -0.223 RESID 6 (F): CB 39.425 39.425 40.144 -0.719 RESID 6 (F): H 8.841 8.841 8.794 0.047 RESID 7 (T): N 114.338 114.338 111.433 2.905 RESID 7 (T): HA 4.590 4.590 4.321 0.269 RESID 7 (T): C 177.294 177.294 175.248 2.046 RESID 7 (T): CA 63.423 63.423 58.865 4.558 RESID 7 (T): CB 70.175 70.175 71.664 -1.489 RESID 7 (T): H 8.809 8.809 6.726 2.083 RESID 8 (S): N 122.221 122.221 116.976 5.245 RESID 8 (S): HA 4.158 4.158 4.266 -0.108 RESID 8 (S): C 175.146 175.146 175.105 0.041 RESID 8 (S): CA 62.906 62.906 61.069 1.837 RESID 8 (S): CB 62.807 62.807 63.063 -0.256 RESID 8 (S): H 9.657 9.657 8.723 0.934 RESID 9 (C): N 113.381 113.381 117.215 -3.834 RESID 9 (C): HA 4.748 4.748 4.675 0.073 RESID 9 (C): C 174.389 174.389 176.142 -1.753 RESID 9 (C): CA 57.155 57.155 57.438 -0.283 RESID 9 (C): CB 41.841 41.841 24.930 16.911 RESID 9 (C): H 8.694 8.694 8.371 0.323 RESID 10 (A): N 123.467 123.467 124.861 -1.394 RESID 10 (A): HA 3.934 3.934 4.035 -0.101 RESID 10 (A): C 179.432 179.432 178.873 0.559 RESID 10 (A): CA 56.491 56.491 55.257 1.234 RESID 10 (A): CB 19.361 19.361 18.854 0.507 RESID 10 (A): H 7.344 7.344 7.498 -0.154 RESID 11 (R): N 114.563 114.563 116.881 -2.318 RESID 11 (R): HA 4.425 4.425 4.071 0.354 RESID 11 (R): C 177.471 177.471 177.704 -0.233 RESID 11 (R): CA 56.619 56.619 57.704 -1.085 RESID 11 (R): CB 29.728 29.728 28.841 0.887 RESID 11 (R): H 9.161 9.161 8.419 0.742 RESID 12 (M): N 115.606 115.606 115.917 -0.311 RESID 12 (M): HA 3.819 3.819 4.296 -0.477 RESID 12 (M): C 175.125 175.125 176.135 -1.010 RESID 12 (M): CA 59.617 59.617 57.972 1.645 RESID 12 (M): CB 32.017 32.017 32.215 -0.198 RESID 12 (M): H 7.976 7.976 7.739 0.237 RESID 13 (N): N 117.664 117.664 116.932 0.732 RESID 13 (N): HA 5.102 5.102 4.881 0.221 RESID 13 (N): C 175.540 175.540 175.123 0.417 RESID 13 (N): CA 53.516 53.516 54.134 -0.618 RESID 13 (N): CB 39.326 39.326 39.021 0.305 RESID 13 (N): H 8.714 8.714 7.792 0.922 RESID 14 (D): N 123.427 123.427 120.388 3.039 RESID 14 (D): HA 4.894 4.894 4.786 0.108 RESID 14 (D): C 176.553 176.553 175.454 1.099 RESID 14 (D): CA 53.211 53.211 52.757 0.454 RESID 14 (D): CB 39.655 39.655 41.420 -1.765 RESID 14 (D): H 8.057 8.057 7.841 0.215 RESID 15 (G): N 108.142 108.142 107.766 0.376 RESID 15 (G): C 173.718 173.718 174.491 -0.773 RESID 15 (G): CA 44.536 44.536 44.527 0.009 RESID 15 (G): H 7.833 7.833 7.366 0.467 RESID 16 (A): N 124.207 124.207 123.108 1.099 RESID 16 (A): HA 4.201 4.201 4.074 0.127 RESID 16 (A): C 181.227 181.227 179.139 2.088 RESID 16 (A): CA 55.357 55.357 54.786 0.571 RESID 16 (A): CB 18.438 18.438 18.910 -0.472 RESID 16 (A): H 8.706 8.706 8.302 0.404 RESID 17 (L): N 118.708 118.708 118.756 -0.048 RESID 17 (L): HA 4.273 4.273 4.164 0.109 RESID 17 (L): C 179.193 179.193 178.920 0.273 RESID 17 (L): CA 57.614 57.614 57.226 0.388 RESID 17 (L): CB 41.410 41.410 41.011 0.399 RESID 17 (L): H 8.696 8.696 8.229 0.467 RESID 18 (G): N 107.929 107.929 107.109 0.820 RESID 18 (G): C 175.408 175.408 175.552 -0.144 RESID 18 (G): CA 47.877 47.877 47.225 0.652 RESID 18 (G): H 7.612 7.612 7.683 -0.071 RESID 19 (A): N 121.305 121.305 124.536 -3.231 RESID 19 (A): HA 4.026 4.026 3.909 0.117 RESID 19 (A): C 180.791 180.791 179.325 1.466 RESID 19 (A): CA 56.169 56.169 54.969 1.200 RESID 19 (A): CB 18.220 18.220 18.313 -0.093 RESID 19 (A): H 7.974 7.974 8.308 -0.334 RESID 20 (K): N 119.157 119.157 119.392 -0.235 RESID 20 (K): HA 4.199 4.199 4.370 -0.171 RESID 20 (K): C 179.882 179.882 179.087 0.795 RESID 20 (K): CA 59.545 59.545 58.644 0.901 RESID 20 (K): CB 32.808 32.808 32.209 0.598 RESID 20 (K): H 7.584 7.584 7.629 -0.045 RESID 21 (V): N 122.484 122.484 119.908 2.576 RESID 21 (V): HA 3.800 3.800 3.607 0.193 RESID 21 (V): C 178.980 178.980 177.785 1.195 RESID 21 (V): CA 66.162 66.162 66.519 -0.357 RESID 21 (V): CB 32.062 32.062 31.379 0.683 RESID 21 (V): H 8.472 8.472 8.137 0.335 RESID 22 (A): N 124.043 124.043 122.751 1.292 RESID 22 (A): HA 4.452 4.452 4.259 0.193 RESID 22 (A): C 178.351 178.351 179.699 -1.348 RESID 22 (A): CA 54.379 54.379 55.105 -0.726 RESID 22 (A): CB 19.355 19.355 18.624 0.731 RESID 22 (A): H 8.750 8.750 8.539 0.211 RESID 23 (Q): N 117.277 117.277 118.862 -1.585 RESID 23 (Q): HA 4.036 4.036 4.047 -0.011 RESID 23 (Q): C 178.377 178.377 178.153 0.224 RESID 23 (Q): CA 59.385 59.385 58.560 0.824 RESID 23 (Q): CB 28.577 28.577 28.408 0.169 RESID 23 (Q): H 7.950 7.950 8.402 -0.452 RESID 24 (A): N 119.981 119.981 122.915 -2.934 RESID 24 (A): HA 4.163 4.163 3.947 0.216 RESID 24 (A): C 180.653 180.653 179.408 1.245 RESID 24 (A): CA 55.228 55.228 55.043 0.185 RESID 24 (A): CB 18.011 18.011 18.239 -0.228 RESID 24 (A): H 7.833 7.833 7.991 -0.158 RESID 25 (A): N 122.799 122.799 120.560 2.239 RESID 25 (A): HA 4.227 4.227 4.014 0.213 RESID 25 (A): C 180.617 180.617 179.170 1.447 RESID 25 (A): CA 55.126 55.126 55.119 0.007 RESID 25 (A): CB 18.105 18.105 18.203 -0.098 RESID 25 (A): H 8.459 8.459 8.280 0.179 RESID 26 (C): N 118.932 118.932 118.924 0.008 RESID 26 (C): HA 4.713 4.713 4.189 0.524 RESID 26 (C): C 175.945 175.945 177.555 -1.610 RESID 26 (C): CA 55.572 55.572 61.816 -6.244 RESID 26 (C): CB 36.331 36.331 25.742 10.589 RESID 26 (C): H 8.691 8.691 8.146 0.545 RESID 27 (I): N 120.719 120.719 121.961 -1.242 RESID 27 (I): HA 3.333 3.333 3.486 -0.153 RESID 27 (I): C 178.580 178.580 177.849 0.731 RESID 27 (I): CA 67.141 67.141 66.141 1.000 RESID 27 (I): CB 37.993 37.993 37.644 0.349 RESID 27 (I): H 8.617 8.617 8.712 -0.095 RESID 28 (S): N 113.943 113.943 114.970 -1.027 RESID 28 (S): HA 4.024 4.024 3.811 0.213 RESID 28 (S): C 176.950 176.950 176.528 0.422 RESID 28 (S): CA 62.789 62.789 62.379 0.410 RESID 28 (S): CB 62.250 62.250 62.709 -0.459 RESID 28 (S): H 7.979 7.979 8.123 -0.144 RESID 29 (S): N 117.700 117.700 117.857 -0.157 RESID 29 (S): HA 4.368 4.368 4.477 -0.109 RESID 29 (S): C 178.416 178.416 176.601 1.815 RESID 29 (S): CA 61.091 61.091 61.536 -0.445 RESID 29 (S): CB 63.329 63.329 62.532 0.797 RESID 29 (S): H 8.398 8.398 8.066 0.332 RESID 30 (C): N 120.023 120.023 122.400 -2.377 RESID 30 (C): HA 4.446 4.446 4.219 0.227 RESID 30 (C): C 177.681 177.681 177.588 0.093 RESID 30 (C): CA 58.035 58.035 62.106 -4.071 RESID 30 (C): CB 36.392 36.392 25.959 10.433 RESID 30 (C): H 8.847 8.847 8.141 0.706 RESID 31 (K): N 124.288 124.288 120.854 3.434 RESID 31 (K): HA 4.538 4.538 4.166 0.372 RESID 31 (K): C 181.518 181.518 179.613 1.905 RESID 31 (K): CA 59.789 59.789 59.204 0.585 RESID 31 (K): CB 31.860 31.860 31.925 -0.066 RESID 31 (K): H 8.640 8.640 8.015 0.625 RESID 32 (F): N 121.183 121.183 118.641 2.542 RESID 32 (F): HA 4.513 4.513 4.282 0.231 RESID 32 (F): C 176.834 176.834 177.039 -0.205 RESID 32 (F): CA 60.721 60.721 60.652 0.069 RESID 32 (F): CB 38.682 38.682 38.534 0.148 RESID 32 (F): H 8.033 8.033 7.994 0.039 RESID 33 (Q): N 116.602 116.602 115.743 0.859 RESID 33 (Q): HA 4.450 4.450 4.373 0.077 RESID 33 (Q): C 174.236 174.236 175.723 -1.487 RESID 33 (Q): CA 55.176 55.176 54.767 0.409 RESID 33 (Q): CB 29.401 29.401 28.738 0.663 RESID 33 (Q): H 7.482 7.482 7.606 -0.124 RESID 34 (N): N 113.176 113.176 116.536 -3.360 RESID 34 (N): HA 4.441 4.441 4.373 0.068 RESID 34 (N): C 174.477 174.477 173.434 1.043 RESID 34 (N): CA 54.625 54.625 53.829 0.796 RESID 34 (N): CB 36.774 36.774 37.250 -0.476 RESID 34 (N): H 8.053 8.053 7.856 0.197 RESID 35 (C): N 115.883 115.883 116.418 -0.535 RESID 35 (C): HA 5.286 5.286 5.016 0.270 RESID 35 (C): C 174.469 174.469 176.336 -1.867 RESID 35 (C): CA 55.882 55.882 57.897 -2.015 RESID 35 (C): CB 46.807 46.807 29.597 17.210 RESID 35 (C): H 8.207 8.207 8.131 0.076 RESID 36 (G): N 109.186 109.186 111.937 -2.751 RESID 36 (G): C 173.089 173.089 174.248 -1.159 RESID 36 (G): CA 46.750 46.750 46.654 0.096 RESID 36 (G): H 8.323 8.323 8.946 -0.623 RESID 37 (T): N 111.632 111.632 112.114 -0.482 RESID 37 (T): HA 4.488 4.488 4.501 -0.013 RESID 37 (T): C 171.669 171.669 172.319 -0.650 RESID 37 (T): CA 60.637 60.637 60.776 -0.139 RESID 37 (T): CB 68.679 68.679 69.814 -1.135 RESID 37 (T): H 7.840 7.840 8.024 -0.184 RESID 38 (G): N 107.766 107.766 108.924 -1.158 RESID 38 (G): C 171.421 171.421 172.553 -1.132 RESID 38 (G): CA 46.735 46.735 45.053 1.682 RESID 38 (G): H 7.900 7.900 8.316 -0.416 RESID 39 (H): N 114.736 114.736 119.297 -4.561 RESID 39 (H): HA 4.984 4.984 4.967 0.017 RESID 39 (H): C 172.300 172.300 173.209 -0.909 RESID 39 (H): CA 55.280 55.280 54.173 1.107 RESID 39 (H): CB 32.062 32.062 32.439 -0.377 RESID 39 (H): H 8.556 8.556 8.828 -0.272 RESID 40 (C): N 120.829 120.829 121.821 -0.992 RESID 40 (C): HA 5.548 5.548 5.098 0.451 RESID 40 (C): C 175.262 175.262 174.799 0.463 RESID 40 (C): CA 53.750 53.750 59.311 -5.561 RESID 40 (C): CB 40.792 40.792 26.086 14.706 RESID 40 (C): H 9.171 9.171 8.970 0.201 RESID 41 (E): N 121.498 121.498 125.310 -3.812 RESID 41 (E): HA 4.736 4.736 4.739 -0.003 RESID 41 (E): C 174.513 174.513 175.229 -0.716 RESID 41 (E): CA 55.025 55.025 54.746 0.279 RESID 41 (E): CB 34.294 34.294 34.235 0.059 RESID 41 (E): H 9.526 9.526 9.364 0.162 RESID 42 (R): N 123.685 123.685 125.541 -1.856 RESID 42 (R): HA 4.695 4.695 4.753 -0.058 RESID 42 (R): C 175.923 175.923 175.923 0.000 RESID 42 (R): CA 56.011 56.011 56.230 -0.219 RESID 42 (R): CB 30.394 30.394 31.066 -0.672 RESID 42 (R): H 9.092 9.092 8.735 0.357 RESID 43 (R): N 124.944 124.944 125.274 -0.330 RESID 43 (R): HA 4.756 4.756 4.564 0.192 RESID 43 (R): C 177.302 177.302 176.518 0.784 RESID 43 (R): CA 55.066 55.066 54.086 0.980 RESID 43 (R): CB 31.982 31.982 30.337 1.645 RESID 43 (R): H 8.327 8.327 9.040 -0.713 RESID 44 (G): N 118.484 118.484 115.190 3.294 RESID 44 (G): C 175.739 175.739 174.660 1.079 RESID 44 (G): CA 47.205 47.205 45.460 1.745 RESID 44 (G): H 9.479 9.479 9.098 0.381 RESID 45 (G): N 104.870 104.870 105.555 -0.685 RESID 45 (G): C 173.882 173.882 175.208 -1.326 RESID 45 (G): CA 44.950 44.950 45.097 -0.147 RESID 45 (G): H 8.602 8.602 8.711 -0.109 RESID 46 (R): N 120.611 120.611 122.292 -1.681 RESID 46 (R): HA 4.951 4.951 4.759 0.192 RESID 46 (R): CA 53.238 53.238 53.594 -0.356 RESID 46 (R): CB 31.845 31.845 30.660 1.185 RESID 46 (R): H 7.794 7.794 7.657 0.137 RESID 47 (P): HA 4.485 4.485 4.403 0.082 RESID 47 (P): C 176.600 176.600 175.691 0.909 RESID 47 (P): CA 63.355 63.355 63.297 0.057 RESID 47 (P): CB 32.165 32.165 31.480 0.685 RESID 48 (T): N 125.296 125.296 120.645 4.651 RESID 48 (T): HA 4.546 4.546 4.488 0.058 RESID 48 (T): C 171.198 171.198 172.799 -1.601 RESID 48 (T): CA 63.415 63.415 60.962 2.453 RESID 48 (T): CB 71.932 71.932 72.587 -0.655 RESID 48 (T): H 9.526 9.526 8.959 0.567 RESID 49 (C): N 126.782 126.782 125.152 1.630 RESID 49 (C): HA 4.969 4.969 4.653 0.316 RESID 49 (C): C 172.343 172.343 174.936 -2.593 RESID 49 (C): CA 54.970 54.970 57.530 -2.560 RESID 49 (C): CB 36.652 36.652 26.595 10.057 RESID 49 (C): H 8.551 8.551 8.725 -0.174 RESID 50 (V): N 131.341 131.341 126.465 4.876 RESID 50 (V): HA 4.204 4.204 4.519 -0.315 RESID 50 (V): C 175.783 175.783 174.061 1.722 RESID 50 (V): CA 61.364 61.364 60.567 0.797 RESID 50 (V): CB 32.850 32.850 33.836 -0.986 RESID 50 (V): H 8.834 8.834 8.671 0.163 RESID 51 (C): N 124.963 124.963 125.863 -0.900 RESID 51 (C): HA 5.551 5.551 5.247 0.304 RESID 51 (C): C 175.266 175.266 174.697 0.569 RESID 51 (C): CA 53.045 53.045 58.025 -4.980 RESID 51 (C): CB 37.991 37.991 29.001 8.990 RESID 51 (C): H 8.707 8.707 8.813 -0.106 RESID 52 (S): N 115.877 115.877 115.891 -0.014 RESID 52 (S): HA 4.754 4.754 4.714 0.040 RESID 52 (S): C 172.533 172.533 173.015 -0.482 RESID 52 (S): CA 57.703 57.703 57.279 0.424 RESID 52 (S): CB 64.838 64.838 65.373 -0.534 RESID 52 (S): H 8.616 8.616 9.122 -0.506 RESID 53 (R): N 116.612 116.612 119.795 -3.183 RESID 53 (R): HA 4.016 4.016 3.974 0.042 RESID 53 (R): C 177.808 177.808 175.436 2.372 RESID 53 (R): CA 57.008 57.008 57.056 -0.049 RESID 53 (R): CB 27.539 27.539 27.739 -0.200 RESID 53 (R): H 8.847 8.847 8.786 0.061 RESID 54 (C): N 119.474 119.474 116.438 3.036 RESID 54 (C): HA 4.999 4.999 5.218 -0.219 RESID 54 (C): C 175.666 175.666 176.302 -0.636 RESID 54 (C): CA 56.833 56.833 57.920 -1.087 RESID 54 (C): CB 43.446 43.446 29.541 13.905 RESID 54 (C): H 8.785 8.785 8.431 0.354 RESID 55 (G): N 110.933 110.933 108.694 2.239 RESID 55 (G): C 174.020 174.020 173.537 0.483 RESID 55 (G): CA 45.636 45.636 45.184 0.452 RESID 55 (G): H 8.615 8.615 8.631 -0.016 RESID 56 (N): N 118.995 118.995 120.039 -1.044 RESID 56 (N): HA 4.803 4.803 4.878 -0.075 RESID 56 (N): C 176.160 176.160 175.557 0.603 RESID 56 (N): CA 53.236 53.236 51.725 1.511 RESID 56 (N): CB 38.960 38.960 38.894 0.066 RESID 56 (N): H 8.587 8.587 8.000 0.587 RESID 57 (G): N 109.741 109.741 106.885 2.856 RESID 57 (G): C 174.914 174.914 173.866 1.048 RESID 57 (G): CA 45.570 45.570 44.825 0.745 RESID 57 (G): H 8.584 8.584 8.253 0.331 RESID 58 (G): N 108.896 108.896 111.125 -2.229 RESID 58 (G): C 174.748 174.748 173.616 1.132 RESID 58 (G): CA 45.510 45.510 44.596 0.914 RESID 58 (G): H 8.370 8.370 8.198 0.172 RESID 59 (G): N 108.706 108.706 109.559 -0.853 RESID 59 (G): C 173.892 173.892 174.366 -0.474 RESID 59 (G): CA 45.175 45.175 44.179 0.996 RESID 59 (G): H 8.250 8.250 8.348 -0.098 RESID 60 (E): N 120.238 120.238 119.970 0.268 RESID 60 (E): HA 4.272 4.272 3.936 0.336 RESID 60 (E): C 175.992 175.992 176.000 -0.008 RESID 60 (E): CA 56.363 56.363 55.048 1.315 RESID 60 (E): CB 30.385 30.385 30.475 -0.090 RESID 60 (E): H 8.246 8.246 7.973 0.273 RESID 61 (W): N 123.067 123.067 121.383 1.684 RESID 61 (W): HA 5.005 5.005 4.961 0.044 RESID 61 (W): CA 54.905 54.905 55.128 -0.223 RESID 61 (W): CB 29.281 29.281 29.119 0.162 RESID 61 (W): H 8.330 8.330 8.692 -0.362 RESID 62 (P): HA 4.534 4.534 4.375 0.159 RESID 62 (P): C 176.634 176.634 177.419 -0.785 RESID 62 (P): CA 63.352 63.352 64.489 -1.137 RESID 62 (P): CB 32.170 32.170 32.234 -0.064 RESID 63 (N): N 118.290 118.290 116.984 1.306 RESID 63 (N): HA 4.732 4.732 4.591 0.141 RESID 63 (N): C 174.777 174.777 174.758 0.019 RESID 63 (N): CA 53.081 53.081 53.126 -0.045 RESID 63 (N): CB 38.965 38.965 38.463 0.502 RESID 63 (N): H 8.446 8.446 8.579 -0.133 RESID 64 (L): N 123.853 123.853 120.101 3.752 RESID 64 (L): HA 4.695 4.695 4.284 0.411 RESID 64 (L): CA 53.262 53.262 54.652 -1.390 RESID 64 (L): CB 42.119 42.119 40.680 1.439 RESID 64 (L): H 8.197 8.197 7.973 0.224 RESID 65 (P): HA 4.495 4.495 4.705 -0.210 RESID 65 (P): C 177.023 177.023 176.838 0.185 RESID 65 (P): CA 63.232 63.232 62.371 0.861 RESID 65 (P): CB 31.994 31.994 32.684 -0.690 RESID 66 (S): N 116.096 116.096 115.139 0.957 RESID 66 (S): HA 4.471 4.471 4.644 -0.173 RESID 66 (S): C 174.769 174.769 175.331 -0.562 RESID 66 (S): CA 58.393 58.393 57.618 0.775 RESID 66 (S): CB 63.882 63.882 63.995 -0.113 RESID 66 (S): H 8.434 8.434 8.204 0.230 RESID 67 (R): N 123.537 123.537 119.659 3.878 RESID 67 (R): HA 4.457 4.457 4.533 -0.076 RESID 67 (R): C 175.819 175.819 175.593 0.226 RESID 67 (R): CA 56.099 56.099 55.803 0.296 RESID 67 (R): CB 30.879 30.879 30.305 0.574 RESID 67 (R): H 8.476 8.476 8.821 -0.345 N HA C CA CB H RESID 3 (A): -1.787 -0.065 -0.346 0.732 -0.376 0.001 RESID 4 (L): 1.136 0.001 -0.214 -1.139 1.510 -0.222 RESID 5 (D): -1.483 -0.258 0.628 -0.846 0.392 -0.113 RESID 6 (F): 3.967 0.365 0.720 -0.223 -0.719 0.047 RESID 7 (T): 2.905 0.269 2.046 4.558 -1.489 2.083 RESID 8 (S): 5.245 -0.108 0.041 1.837 -0.256 0.934 RESID 9 (C): -3.834 0.073 -1.753 -0.283 16.911 0.323 RESID 10 (A): -1.394 -0.101 0.559 1.234 0.507 -0.154 RESID 11 (R): -2.318 0.354 -0.233 -1.085 0.887 0.742 RESID 12 (M): -0.311 -0.477 -1.010 1.645 -0.198 0.237 RESID 13 (N): 0.732 0.221 0.417 -0.618 0.305 0.922 RESID 14 (D): 3.039 0.108 1.099 0.454 -1.765 0.215 RESID 15 (G): 0.376 ----- -0.773 0.009 ----- 0.467 RESID 16 (A): 1.099 0.127 2.088 0.571 -0.472 0.404 RESID 17 (L): -0.048 0.109 0.273 0.388 0.399 0.467 RESID 18 (G): 0.820 ----- -0.144 0.652 ----- -0.071 RESID 19 (A): -3.231 0.117 1.466 1.200 -0.093 -0.334 RESID 20 (K): -0.235 -0.171 0.795 0.901 0.598 -0.045 RESID 21 (V): 2.576 0.193 1.195 -0.357 0.683 0.335 RESID 22 (A): 1.292 0.193 -1.348 -0.726 0.731 0.211 RESID 23 (Q): -1.585 -0.011 0.224 0.824 0.169 -0.452 RESID 24 (A): -2.934 0.216 1.245 0.185 -0.228 -0.158 RESID 25 (A): 2.239 0.213 1.447 0.007 -0.098 0.179 RESID 26 (C): 0.008 0.524 -1.610 -6.244 10.589 0.545 RESID 27 (I): -1.242 -0.153 0.731 1.000 0.349 -0.095 RESID 28 (S): -1.027 0.213 0.422 0.410 -0.459 -0.144 RESID 29 (S): -0.157 -0.109 1.815 -0.445 0.797 0.332 RESID 30 (C): -2.377 0.227 0.093 -4.071 10.433 0.706 RESID 31 (K): 3.434 0.372 1.905 0.585 -0.066 0.625 RESID 32 (F): 2.542 0.231 -0.205 0.069 0.148 0.039 RESID 33 (Q): 0.859 0.077 -1.487 0.409 0.663 -0.124 RESID 34 (N): -3.360 0.068 1.043 0.796 -0.476 0.197 RESID 35 (C): -0.535 0.270 -1.867 -2.015 17.210 0.076 RESID 36 (G): -2.751 ----- -1.159 0.096 ----- -0.623 RESID 37 (T): -0.482 -0.013 -0.650 -0.139 -1.135 -0.184 RESID 38 (G): -1.158 ----- -1.132 1.682 ----- -0.416 RESID 39 (H): -4.561 0.017 -0.909 1.107 -0.377 -0.272 RESID 40 (C): -0.992 0.451 0.463 -5.561 14.706 0.201 RESID 41 (E): -3.812 -0.003 -0.716 0.279 0.059 0.162 RESID 42 (R): -1.856 -0.058 0.000 -0.219 -0.672 0.357 RESID 43 (R): -0.330 0.192 0.784 0.980 1.645 -0.713 RESID 44 (G): 3.294 ----- 1.079 1.745 ----- 0.381 RESID 45 (G): -0.685 ----- -1.326 -0.147 ----- -0.109 RESID 46 (R): -1.681 0.192 ----- -0.356 1.185 0.137 RESID 47 (P): ----- 0.082 0.909 0.057 0.685 ----- RESID 48 (T): 4.651 0.058 -1.601 2.453 -0.655 0.567 RESID 49 (C): 1.630 0.316 -2.593 -2.560 10.057 -0.174 RESID 50 (V): 4.876 -0.315 1.722 0.797 -0.986 0.163 RESID 51 (C): -0.900 0.304 0.569 -4.980 8.990 -0.106 RESID 52 (S): -0.014 0.040 -0.482 0.424 -0.534 -0.506 RESID 53 (R): -3.183 0.042 2.372 -0.049 -0.200 0.061 RESID 54 (C): 3.036 -0.219 -0.636 -1.087 13.905 0.354 RESID 55 (G): 2.239 ----- 0.483 0.452 ----- -0.016 RESID 56 (N): -1.044 -0.075 0.603 1.511 0.066 0.587 RESID 57 (G): 2.856 ----- 1.048 0.745 ----- 0.331 RESID 58 (G): -2.229 ----- 1.132 0.914 ----- 0.172 RESID 59 (G): -0.853 ----- -0.474 0.996 ----- -0.098 RESID 60 (E): 0.268 0.336 -0.008 1.315 -0.090 0.273 RESID 61 (W): 1.684 0.044 ----- -0.223 0.162 -0.362 RESID 62 (P): ----- 0.159 -0.785 -1.137 -0.064 ----- RESID 63 (N): 1.306 0.141 0.019 -0.045 0.502 -0.133 RESID 64 (L): 3.752 0.411 ----- -1.390 1.439 0.224 RESID 65 (P): ----- -0.210 0.185 0.861 -0.690 ----- RESID 66 (S): 0.957 -0.173 -0.562 0.775 -0.113 0.230 RESID 67 (R): 3.878 -0.076 0.226 0.296 0.574 -0.345 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 63 Average Difference: -0.163 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 76 Average Difference: -0.107 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 63 Average Difference: -0.131 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.695 ppm Count: 66 Average Difference: 0.006 +/- 1.708 ppm DATA CS_STAT_INFO CB RMS: 5.041 ppm Count: 56 Average Difference: -1.910 +/- 4.707 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 63 Average Difference: -0.136 +/- 0.432 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 115.658 0.290 RESID 2 (S): HA 4.612 4.612 4.291 0.321 RESID 2 (S): C 173.852 173.852 173.063 0.789 RESID 2 (S): CA 58.197 58.197 58.653 -0.456 RESID 2 (S): CB 64.529 64.529 63.251 1.278 RESID 2 (S): H 8.666 8.666 8.375 0.291 RESID 3 (A): N 126.294 126.294 122.108 4.186 RESID 3 (A): HA 4.442 4.442 4.647 -0.205 RESID 3 (A): C 176.714 176.714 176.882 -0.168 RESID 3 (A): CA 52.473 52.473 51.554 0.919 RESID 3 (A): CB 19.661 19.661 20.266 -0.605 RESID 3 (A): H 8.433 8.433 7.498 0.935 RESID 4 (L): N 121.327 121.327 117.076 4.251 RESID 4 (L): HA 4.567 4.567 4.483 0.084 RESID 4 (L): C 176.271 176.271 176.118 0.153 RESID 4 (L): CA 54.564 54.564 56.130 -1.565 RESID 4 (L): CB 43.766 43.766 42.000 1.766 RESID 4 (L): H 8.165 8.165 8.527 -0.362 RESID 5 (D): N 119.103 119.103 117.115 1.988 RESID 5 (D): HA 4.621 4.621 4.798 -0.177 RESID 5 (D): C 176.301 176.301 175.248 1.053 RESID 5 (D): CA 53.098 53.098 52.902 0.196 RESID 5 (D): CB 42.169 42.169 42.782 -0.613 RESID 5 (D): H 8.097 8.097 8.100 -0.003 RESID 6 (F): N 123.716 123.716 115.197 8.519 RESID 6 (F): HA 5.139 5.139 4.627 0.512 RESID 6 (F): C 176.266 176.266 174.414 1.852 RESID 6 (F): CA 57.768 57.768 57.632 0.136 RESID 6 (F): CB 39.425 39.425 40.042 -0.617 RESID 6 (F): H 8.841 8.841 7.725 1.116 RESID 7 (T): N 114.338 114.338 115.614 -1.276 RESID 7 (T): HA 4.590 4.590 4.428 0.162 RESID 7 (T): C 177.294 177.294 175.456 1.838 RESID 7 (T): CA 63.423 63.423 60.260 3.163 RESID 7 (T): CB 70.175 70.175 69.649 0.526 RESID 7 (T): H 8.809 8.809 7.097 1.712 RESID 8 (S): N 122.221 122.221 123.461 -1.240 RESID 8 (S): HA 4.158 4.158 4.189 -0.031 RESID 8 (S): C 175.146 175.146 174.841 0.305 RESID 8 (S): CA 62.906 62.906 61.423 1.483 RESID 8 (S): CB 62.807 62.807 63.080 -0.273 RESID 8 (S): H 9.657 9.657 8.958 0.699 RESID 9 (C): N 113.381 113.381 118.300 -4.919 RESID 9 (C): HA 4.748 4.748 4.619 0.130 RESID 9 (C): C 174.389 174.389 176.370 -1.981 RESID 9 (C): CA 57.155 57.155 58.081 -0.926 RESID 9 (C): CB 41.841 41.841 25.165 16.676 RESID 9 (C): H 8.694 8.694 7.604 1.090 RESID 10 (A): N 123.467 123.467 124.923 -1.456 RESID 10 (A): HA 3.934 3.934 3.918 0.016 RESID 10 (A): C 179.432 179.432 178.625 0.807 RESID 10 (A): CA 56.491 56.491 55.474 1.017 RESID 10 (A): CB 19.361 19.361 18.415 0.946 RESID 10 (A): H 7.344 7.344 8.056 -0.712 RESID 11 (R): N 114.563 114.563 116.771 -2.208 RESID 11 (R): HA 4.425 4.425 4.100 0.325 RESID 11 (R): C 177.471 177.471 177.808 -0.337 RESID 11 (R): CA 56.619 56.619 57.574 -0.955 RESID 11 (R): CB 29.728 29.728 28.858 0.870 RESID 11 (R): H 9.161 9.161 8.327 0.834 RESID 12 (M): N 115.606 115.606 117.689 -2.083 RESID 12 (M): HA 3.819 3.819 4.275 -0.456 RESID 12 (M): C 175.125 175.125 176.142 -1.017 RESID 12 (M): CA 59.617 59.617 58.115 1.502 RESID 12 (M): CB 32.017 32.017 32.292 -0.275 RESID 12 (M): H 7.976 7.976 7.886 0.090 RESID 13 (N): N 117.664 117.664 114.950 2.714 RESID 13 (N): HA 5.102 5.102 4.801 0.301 RESID 13 (N): C 175.540 175.540 175.594 -0.054 RESID 13 (N): CA 53.516 53.516 52.928 0.588 RESID 13 (N): CB 39.326 39.326 38.534 0.792 RESID 13 (N): H 8.714 8.714 7.671 1.043 RESID 14 (D): N 123.427 123.427 120.636 2.791 RESID 14 (D): HA 4.894 4.894 4.709 0.185 RESID 14 (D): C 176.553 176.553 175.663 0.890 RESID 14 (D): CA 53.211 53.211 52.671 0.540 RESID 14 (D): CB 39.655 39.655 41.072 -1.417 RESID 14 (D): H 8.057 8.057 7.989 0.068 RESID 15 (G): N 108.142 108.142 107.414 0.728 RESID 15 (G): C 173.718 173.718 174.548 -0.830 RESID 15 (G): CA 44.536 44.536 44.429 0.106 RESID 15 (G): H 7.833 7.833 7.257 0.576 RESID 16 (A): N 124.207 124.207 122.971 1.236 RESID 16 (A): HA 4.201 4.201 4.047 0.154 RESID 16 (A): C 181.227 181.227 179.193 2.034 RESID 16 (A): CA 55.357 55.357 54.813 0.544 RESID 16 (A): CB 18.438 18.438 18.925 -0.487 RESID 16 (A): H 8.706 8.706 8.320 0.386 RESID 17 (L): N 118.708 118.708 118.741 -0.033 RESID 17 (L): HA 4.273 4.273 4.108 0.165 RESID 17 (L): C 179.193 179.193 178.963 0.230 RESID 17 (L): CA 57.614 57.614 57.414 0.200 RESID 17 (L): CB 41.410 41.410 41.006 0.404 RESID 17 (L): H 8.696 8.696 8.230 0.466 RESID 18 (G): N 107.929 107.929 106.660 1.269 RESID 18 (G): C 175.408 175.408 175.480 -0.072 RESID 18 (G): CA 47.877 47.877 47.150 0.727 RESID 18 (G): H 7.612 7.612 7.803 -0.191 RESID 19 (A): N 121.305 121.305 124.789 -3.484 RESID 19 (A): HA 4.026 4.026 3.875 0.151 RESID 19 (A): C 180.791 180.791 179.486 1.305 RESID 19 (A): CA 56.169 56.169 55.046 1.123 RESID 19 (A): CB 18.220 18.220 18.350 -0.130 RESID 19 (A): H 7.974 7.974 7.991 -0.017 RESID 20 (K): N 119.157 119.157 119.066 0.091 RESID 20 (K): HA 4.199 4.199 4.460 -0.261 RESID 20 (K): C 179.882 179.882 179.204 0.678 RESID 20 (K): CA 59.545 59.545 58.709 0.836 RESID 20 (K): CB 32.808 32.808 32.259 0.549 RESID 20 (K): H 7.584 7.584 7.514 0.070 RESID 21 (V): N 122.484 122.484 120.160 2.324 RESID 21 (V): HA 3.800 3.800 3.553 0.247 RESID 21 (V): C 178.980 178.980 177.651 1.329 RESID 21 (V): CA 66.162 66.162 66.606 -0.444 RESID 21 (V): CB 32.062 32.062 31.531 0.531 RESID 21 (V): H 8.472 8.472 7.909 0.563 RESID 22 (A): N 124.043 124.043 122.440 1.603 RESID 22 (A): HA 4.452 4.452 4.196 0.256 RESID 22 (A): C 178.351 178.351 179.576 -1.225 RESID 22 (A): CA 54.379 54.379 55.036 -0.657 RESID 22 (A): CB 19.355 19.355 18.625 0.730 RESID 22 (A): H 8.750 8.750 8.473 0.277 RESID 23 (Q): N 117.277 117.277 118.768 -1.491 RESID 23 (Q): HA 4.036 4.036 4.039 -0.003 RESID 23 (Q): C 178.377 178.377 178.134 0.243 RESID 23 (Q): CA 59.385 59.385 58.513 0.872 RESID 23 (Q): CB 28.577 28.577 28.435 0.142 RESID 23 (Q): H 7.950 7.950 8.287 -0.337 RESID 24 (A): N 119.981 119.981 123.080 -3.099 RESID 24 (A): HA 4.163 4.163 3.968 0.195 RESID 24 (A): C 180.653 180.653 179.389 1.264 RESID 24 (A): CA 55.228 55.228 55.088 0.140 RESID 24 (A): CB 18.011 18.011 18.235 -0.224 RESID 24 (A): H 7.833 7.833 8.101 -0.268 RESID 25 (A): N 122.799 122.799 120.247 2.552 RESID 25 (A): HA 4.227 4.227 3.930 0.297 RESID 25 (A): C 180.617 180.617 178.498 2.119 RESID 25 (A): CA 55.126 55.126 55.452 -0.326 RESID 25 (A): CB 18.105 18.105 18.183 -0.078 RESID 25 (A): H 8.459 8.459 8.055 0.404 RESID 26 (C): N 118.932 118.932 118.898 0.034 RESID 26 (C): HA 4.713 4.713 4.247 0.466 RESID 26 (C): C 175.945 175.945 177.111 -1.166 RESID 26 (C): CA 55.572 55.572 62.148 -6.577 RESID 26 (C): CB 36.331 36.331 25.924 10.407 RESID 26 (C): H 8.691 8.691 7.964 0.727 RESID 27 (I): N 120.719 120.719 121.052 -0.333 RESID 27 (I): HA 3.333 3.333 3.582 -0.249 RESID 27 (I): C 178.580 178.580 178.015 0.565 RESID 27 (I): CA 67.141 67.141 66.284 0.857 RESID 27 (I): CB 37.993 37.993 37.788 0.205 RESID 27 (I): H 8.617 8.617 8.720 -0.103 RESID 28 (S): N 113.943 113.943 115.735 -1.792 RESID 28 (S): HA 4.024 4.024 4.134 -0.110 RESID 28 (S): C 176.950 176.950 176.857 0.093 RESID 28 (S): CA 62.789 62.789 62.523 0.266 RESID 28 (S): CB 62.250 62.250 62.719 -0.469 RESID 28 (S): H 7.979 7.979 7.989 -0.010 RESID 29 (S): N 117.700 117.700 118.814 -1.114 RESID 29 (S): HA 4.368 4.368 4.226 0.142 RESID 29 (S): C 178.416 178.416 176.618 1.798 RESID 29 (S): CA 61.091 61.091 62.044 -0.953 RESID 29 (S): CB 63.329 63.329 63.014 0.315 RESID 29 (S): H 8.398 8.398 7.795 0.603 RESID 30 (C): N 120.023 120.023 121.591 -1.568 RESID 30 (C): HA 4.446 4.446 4.226 0.220 RESID 30 (C): C 177.681 177.681 177.229 0.452 RESID 30 (C): CA 58.035 58.035 62.055 -4.020 RESID 30 (C): CB 36.392 36.392 26.108 10.284 RESID 30 (C): H 8.847 8.847 8.350 0.497 RESID 31 (K): N 124.288 124.288 120.665 3.623 RESID 31 (K): HA 4.538 4.538 4.376 0.162 RESID 31 (K): C 181.518 181.518 179.650 1.868 RESID 31 (K): CA 59.789 59.789 59.323 0.466 RESID 31 (K): CB 31.860 31.860 32.227 -0.367 RESID 31 (K): H 8.640 8.640 8.258 0.382 RESID 32 (F): N 121.183 121.183 120.522 0.661 RESID 32 (F): HA 4.513 4.513 4.256 0.257 RESID 32 (F): C 176.834 176.834 176.289 0.545 RESID 32 (F): CA 60.721 60.721 61.022 -0.301 RESID 32 (F): CB 38.682 38.682 39.488 -0.806 RESID 32 (F): H 8.033 8.033 8.362 -0.329 RESID 33 (Q): N 116.602 116.602 116.097 0.505 RESID 33 (Q): HA 4.450 4.450 4.352 0.098 RESID 33 (Q): C 174.236 174.236 175.810 -1.574 RESID 33 (Q): CA 55.176 55.176 54.618 0.558 RESID 33 (Q): CB 29.401 29.401 28.468 0.933 RESID 33 (Q): H 7.482 7.482 7.614 -0.132 RESID 34 (N): N 113.176 113.176 115.798 -2.622 RESID 34 (N): HA 4.441 4.441 4.333 0.108 RESID 34 (N): C 174.477 174.477 173.704 0.773 RESID 34 (N): CA 54.625 54.625 54.005 0.619 RESID 34 (N): CB 36.774 36.774 37.485 -0.711 RESID 34 (N): H 8.053 8.053 7.677 0.376 RESID 35 (C): N 115.883 115.883 116.505 -0.622 RESID 35 (C): HA 5.286 5.286 5.064 0.222 RESID 35 (C): C 174.469 174.469 176.519 -2.050 RESID 35 (C): CA 55.882 55.882 58.056 -2.174 RESID 35 (C): CB 46.807 46.807 29.214 17.593 RESID 35 (C): H 8.207 8.207 8.168 0.039 RESID 36 (G): N 109.186 109.186 112.443 -3.257 RESID 36 (G): C 173.089 173.089 174.318 -1.229 RESID 36 (G): CA 46.750 46.750 47.231 -0.481 RESID 36 (G): H 8.323 8.323 9.134 -0.811 RESID 37 (T): N 111.632 111.632 112.484 -0.852 RESID 37 (T): HA 4.488 4.488 4.524 -0.036 RESID 37 (T): C 171.669 171.669 172.512 -0.843 RESID 37 (T): CA 60.637 60.637 61.249 -0.612 RESID 37 (T): CB 68.679 68.679 70.605 -1.926 RESID 37 (T): H 7.840 7.840 7.881 -0.041 RESID 38 (G): N 107.766 107.766 108.275 -0.509 RESID 38 (G): C 171.421 171.421 172.428 -1.007 RESID 38 (G): CA 46.735 46.735 45.359 1.376 RESID 38 (G): H 7.900 7.900 8.306 -0.406 RESID 39 (H): N 114.736 114.736 118.582 -3.846 RESID 39 (H): HA 4.984 4.984 5.033 -0.049 RESID 39 (H): C 172.300 172.300 173.309 -1.009 RESID 39 (H): CA 55.280 55.280 54.151 1.129 RESID 39 (H): CB 32.062 32.062 32.628 -0.566 RESID 39 (H): H 8.556 8.556 8.899 -0.343 RESID 40 (C): N 120.829 120.829 121.616 -0.787 RESID 40 (C): HA 5.548 5.548 5.036 0.512 RESID 40 (C): C 175.262 175.262 174.674 0.588 RESID 40 (C): CA 53.750 53.750 59.181 -5.431 RESID 40 (C): CB 40.792 40.792 26.164 14.628 RESID 40 (C): H 9.171 9.171 8.959 0.212 RESID 41 (E): N 121.498 121.498 125.236 -3.738 RESID 41 (E): HA 4.736 4.736 4.745 -0.009 RESID 41 (E): C 174.513 174.513 175.108 -0.595 RESID 41 (E): CA 55.025 55.025 54.961 0.064 RESID 41 (E): CB 34.294 34.294 34.087 0.207 RESID 41 (E): H 9.526 9.526 9.245 0.281 RESID 42 (R): N 123.685 123.685 126.014 -2.329 RESID 42 (R): HA 4.695 4.695 4.879 -0.184 RESID 42 (R): C 175.923 175.923 175.843 0.080 RESID 42 (R): CA 56.011 56.011 56.041 -0.029 RESID 42 (R): CB 30.394 30.394 31.326 -0.932 RESID 42 (R): H 9.092 9.092 8.772 0.320 RESID 43 (R): N 124.944 124.944 124.735 0.209 RESID 43 (R): HA 4.756 4.756 4.566 0.190 RESID 43 (R): C 177.302 177.302 176.377 0.925 RESID 43 (R): CA 55.066 55.066 55.370 -0.304 RESID 43 (R): CB 31.982 31.982 32.335 -0.353 RESID 43 (R): H 8.327 8.327 9.062 -0.735 RESID 44 (G): N 118.484 118.484 114.534 3.950 RESID 44 (G): C 175.739 175.739 175.203 0.536 RESID 44 (G): CA 47.205 47.205 45.473 1.732 RESID 44 (G): H 9.479 9.479 9.125 0.354 RESID 45 (G): N 104.870 104.870 105.560 -0.690 RESID 45 (G): C 173.882 173.882 174.937 -1.055 RESID 45 (G): CA 44.950 44.950 45.234 -0.284 RESID 45 (G): H 8.602 8.602 8.547 0.055 RESID 46 (R): N 120.611 120.611 121.682 -1.071 RESID 46 (R): HA 4.951 4.951 4.773 0.178 RESID 46 (R): CA 53.238 53.238 52.708 0.530 RESID 46 (R): CB 31.845 31.845 30.389 1.456 RESID 46 (R): H 7.794 7.794 7.832 -0.038 RESID 47 (P): HA 4.485 4.485 4.576 -0.091 RESID 47 (P): C 176.600 176.600 175.873 0.727 RESID 47 (P): CA 63.355 63.355 62.713 0.642 RESID 47 (P): CB 32.165 32.165 31.266 0.899 RESID 48 (T): N 125.296 125.296 121.720 3.576 RESID 48 (T): HA 4.546 4.546 4.702 -0.156 RESID 48 (T): C 171.198 171.198 173.225 -2.027 RESID 48 (T): CA 63.415 63.415 61.162 2.253 RESID 48 (T): CB 71.932 71.932 72.271 -0.339 RESID 48 (T): H 9.526 9.526 8.925 0.601 RESID 49 (C): N 126.782 126.782 126.407 0.375 RESID 49 (C): HA 4.969 4.969 4.666 0.303 RESID 49 (C): C 172.343 172.343 174.103 -1.760 RESID 49 (C): CA 54.970 54.970 57.879 -2.909 RESID 49 (C): CB 36.652 36.652 26.003 10.649 RESID 49 (C): H 8.551 8.551 8.733 -0.182 RESID 50 (V): N 131.341 131.341 127.063 4.278 RESID 50 (V): HA 4.204 4.204 4.516 -0.312 RESID 50 (V): C 175.783 175.783 174.145 1.638 RESID 50 (V): CA 61.364 61.364 60.366 0.998 RESID 50 (V): CB 32.850 32.850 34.042 -1.192 RESID 50 (V): H 8.834 8.834 8.376 0.458 RESID 51 (C): N 124.963 124.963 125.428 -0.465 RESID 51 (C): HA 5.551 5.551 5.079 0.472 RESID 51 (C): C 175.266 175.266 174.970 0.296 RESID 51 (C): CA 53.045 53.045 57.843 -4.798 RESID 51 (C): CB 37.991 37.991 28.896 9.095 RESID 51 (C): H 8.707 8.707 8.784 -0.077 RESID 52 (S): N 115.877 115.877 116.640 -0.763 RESID 52 (S): HA 4.754 4.754 4.790 -0.036 RESID 52 (S): C 172.533 172.533 173.704 -1.171 RESID 52 (S): CA 57.703 57.703 57.369 0.334 RESID 52 (S): CB 64.838 64.838 65.892 -1.054 RESID 52 (S): H 8.616 8.616 9.098 -0.482 RESID 53 (R): N 116.612 116.612 117.806 -1.194 RESID 53 (R): HA 4.016 4.016 4.015 0.001 RESID 53 (R): C 177.808 177.808 174.664 3.144 RESID 53 (R): CA 57.008 57.008 56.492 0.516 RESID 53 (R): CB 27.539 27.539 27.481 0.058 RESID 53 (R): H 8.847 8.847 8.921 -0.074 RESID 54 (C): N 119.474 119.474 116.818 2.656 RESID 54 (C): HA 4.999 4.999 5.229 -0.230 RESID 54 (C): C 175.666 175.666 176.799 -1.133 RESID 54 (C): CA 56.833 56.833 58.838 -2.005 RESID 54 (C): CB 43.446 43.446 29.567 13.879 RESID 54 (C): H 8.785 8.785 8.199 0.586 RESID 55 (G): N 110.933 110.933 116.980 -6.047 RESID 55 (G): C 174.020 174.020 174.586 -0.566 RESID 55 (G): CA 45.636 45.636 46.779 -1.143 RESID 55 (G): H 8.615 8.615 8.601 0.014 RESID 56 (N): N 118.995 118.995 122.105 -3.110 RESID 56 (N): HA 4.803 4.803 4.745 0.058 RESID 56 (N): C 176.160 176.160 175.619 0.541 RESID 56 (N): CA 53.236 53.236 53.203 0.033 RESID 56 (N): CB 38.960 38.960 38.906 0.054 RESID 56 (N): H 8.587 8.587 8.182 0.405 RESID 57 (G): N 109.741 109.741 106.778 2.963 RESID 57 (G): C 174.914 174.914 173.568 1.346 RESID 57 (G): CA 45.570 45.570 45.318 0.252 RESID 57 (G): H 8.584 8.584 8.562 0.022 RESID 58 (G): N 108.896 108.896 106.796 2.100 RESID 58 (G): C 174.748 174.748 173.154 1.594 RESID 58 (G): CA 45.510 45.510 44.564 0.946 RESID 58 (G): H 8.370 8.370 7.815 0.555 RESID 59 (G): N 108.706 108.706 108.030 0.676 RESID 59 (G): C 173.892 173.892 172.908 0.984 RESID 59 (G): CA 45.175 45.175 44.833 0.342 RESID 59 (G): H 8.250 8.250 8.246 0.004 RESID 60 (E): N 120.238 120.238 121.060 -0.822 RESID 60 (E): HA 4.272 4.272 4.365 -0.093 RESID 60 (E): C 175.992 175.992 174.896 1.096 RESID 60 (E): CA 56.363 56.363 55.368 0.995 RESID 60 (E): CB 30.385 30.385 31.570 -1.185 RESID 60 (E): H 8.246 8.246 8.252 -0.006 RESID 61 (W): N 123.067 123.067 122.997 0.070 RESID 61 (W): HA 5.005 5.005 4.985 0.020 RESID 61 (W): CA 54.905 54.905 55.772 -0.867 RESID 61 (W): CB 29.281 29.281 29.306 -0.025 RESID 61 (W): H 8.330 8.330 7.977 0.353 RESID 62 (P): HA 4.534 4.534 4.470 0.064 RESID 62 (P): C 176.634 176.634 176.256 0.378 RESID 62 (P): CA 63.352 63.352 63.273 0.079 RESID 62 (P): CB 32.170 32.170 32.569 -0.399 RESID 63 (N): N 118.290 118.290 117.018 1.272 RESID 63 (N): HA 4.732 4.732 4.754 -0.022 RESID 63 (N): C 174.777 174.777 173.858 0.919 RESID 63 (N): CA 53.081 53.081 53.105 -0.024 RESID 63 (N): CB 38.965 38.965 39.664 -0.699 RESID 63 (N): H 8.446 8.446 7.871 0.575 RESID 64 (L): N 123.853 123.853 119.900 3.953 RESID 64 (L): HA 4.695 4.695 4.307 0.388 RESID 64 (L): CA 53.262 53.262 54.654 -1.392 RESID 64 (L): CB 42.119 42.119 41.591 0.528 RESID 64 (L): H 8.197 8.197 7.934 0.263 RESID 65 (P): HA 4.495 4.495 4.688 -0.193 RESID 65 (P): C 177.023 177.023 176.528 0.495 RESID 65 (P): CA 63.232 63.232 62.524 0.708 RESID 65 (P): CB 31.994 31.994 30.834 1.160 RESID 66 (S): N 116.096 116.096 115.882 0.214 RESID 66 (S): HA 4.471 4.471 4.417 0.054 RESID 66 (S): C 174.769 174.769 174.798 -0.029 RESID 66 (S): CA 58.393 58.393 59.106 -0.713 RESID 66 (S): CB 63.882 63.882 63.510 0.372 RESID 66 (S): H 8.434 8.434 8.144 0.290 RESID 67 (R): N 123.537 123.537 120.965 2.572 RESID 67 (R): HA 4.457 4.457 4.659 -0.202 RESID 67 (R): C 175.819 175.819 176.640 -0.821 RESID 67 (R): CA 56.099 56.099 55.643 0.456 RESID 67 (R): CB 30.879 30.879 30.918 -0.039 RESID 67 (R): H 8.476 8.476 7.902 0.574 N HA C CA CB H RESID 3 (A): 4.186 -0.205 -0.168 0.919 -0.605 0.935 RESID 4 (L): 4.251 0.084 0.153 -1.565 1.766 -0.362 RESID 5 (D): 1.988 -0.177 1.053 0.196 -0.613 -0.003 RESID 6 (F): 8.519 0.512 1.852 0.136 -0.617 1.116 RESID 7 (T): -1.276 0.162 1.838 3.163 0.526 1.712 RESID 8 (S): -1.240 -0.031 0.305 1.483 -0.273 0.699 RESID 9 (C): -4.919 0.130 -1.981 -0.926 16.676 1.090 RESID 10 (A): -1.456 0.016 0.807 1.017 0.946 -0.712 RESID 11 (R): -2.208 0.325 -0.337 -0.955 0.870 0.834 RESID 12 (M): -2.083 -0.456 -1.017 1.502 -0.275 0.090 RESID 13 (N): 2.714 0.301 -0.054 0.588 0.792 1.043 RESID 14 (D): 2.791 0.185 0.890 0.540 -1.417 0.068 RESID 15 (G): 0.728 ----- -0.830 0.106 ----- 0.576 RESID 16 (A): 1.236 0.154 2.034 0.544 -0.487 0.386 RESID 17 (L): -0.033 0.165 0.230 0.200 0.404 0.466 RESID 18 (G): 1.269 ----- -0.072 0.727 ----- -0.191 RESID 19 (A): -3.484 0.151 1.305 1.123 -0.130 -0.017 RESID 20 (K): 0.091 -0.261 0.678 0.836 0.549 0.070 RESID 21 (V): 2.324 0.247 1.329 -0.444 0.531 0.563 RESID 22 (A): 1.603 0.256 -1.225 -0.657 0.730 0.277 RESID 23 (Q): -1.491 -0.003 0.243 0.872 0.142 -0.337 RESID 24 (A): -3.099 0.195 1.264 0.140 -0.224 -0.268 RESID 25 (A): 2.552 0.297 2.119 -0.326 -0.078 0.404 RESID 26 (C): 0.034 0.466 -1.166 -6.577 10.407 0.727 RESID 27 (I): -0.333 -0.249 0.565 0.857 0.205 -0.103 RESID 28 (S): -1.792 -0.110 0.093 0.266 -0.469 -0.010 RESID 29 (S): -1.114 0.142 1.798 -0.953 0.315 0.603 RESID 30 (C): -1.568 0.220 0.452 -4.020 10.284 0.497 RESID 31 (K): 3.623 0.162 1.868 0.466 -0.367 0.382 RESID 32 (F): 0.661 0.257 0.545 -0.301 -0.806 -0.329 RESID 33 (Q): 0.505 0.098 -1.574 0.558 0.933 -0.132 RESID 34 (N): -2.622 0.108 0.773 0.619 -0.711 0.376 RESID 35 (C): -0.622 0.222 -2.050 -2.174 17.593 0.039 RESID 36 (G): -3.257 ----- -1.229 -0.481 ----- -0.811 RESID 37 (T): -0.852 -0.036 -0.843 -0.612 -1.926 -0.041 RESID 38 (G): -0.509 ----- -1.007 1.376 ----- -0.406 RESID 39 (H): -3.846 -0.049 -1.009 1.129 -0.566 -0.343 RESID 40 (C): -0.787 0.512 0.588 -5.431 14.628 0.212 RESID 41 (E): -3.738 -0.009 -0.595 0.064 0.207 0.281 RESID 42 (R): -2.329 -0.184 0.080 -0.029 -0.932 0.320 RESID 43 (R): 0.209 0.190 0.925 -0.304 -0.353 -0.735 RESID 44 (G): 3.950 ----- 0.536 1.732 ----- 0.354 RESID 45 (G): -0.690 ----- -1.055 -0.284 ----- 0.055 RESID 46 (R): -1.071 0.178 ----- 0.530 1.456 -0.038 RESID 47 (P): ----- -0.091 0.727 0.642 0.899 ----- RESID 48 (T): 3.576 -0.156 -2.027 2.253 -0.339 0.601 RESID 49 (C): 0.375 0.303 -1.760 -2.909 10.649 -0.182 RESID 50 (V): 4.278 -0.312 1.638 0.998 -1.192 0.458 RESID 51 (C): -0.465 0.472 0.296 -4.798 9.095 -0.077 RESID 52 (S): -0.763 -0.036 -1.171 0.334 -1.054 -0.482 RESID 53 (R): -1.194 0.001 3.144 0.516 0.058 -0.074 RESID 54 (C): 2.656 -0.230 -1.133 -2.005 13.879 0.586 RESID 55 (G): -6.047 ----- -0.566 -1.143 ----- 0.014 RESID 56 (N): -3.110 0.058 0.541 0.033 0.054 0.405 RESID 57 (G): 2.963 ----- 1.346 0.252 ----- 0.022 RESID 58 (G): 2.100 ----- 1.594 0.946 ----- 0.555 RESID 59 (G): 0.676 ----- 0.984 0.342 ----- 0.004 RESID 60 (E): -0.822 -0.093 1.096 0.995 -1.185 -0.006 RESID 61 (W): 0.070 0.020 ----- -0.867 -0.025 0.353 RESID 62 (P): ----- 0.064 0.378 0.079 -0.399 ----- RESID 63 (N): 1.272 -0.022 0.919 -0.024 -0.699 0.575 RESID 64 (L): 3.953 0.388 ----- -1.392 0.528 0.263 RESID 65 (P): ----- -0.193 0.495 0.708 1.160 ----- RESID 66 (S): 0.214 0.054 -0.029 -0.713 0.372 0.290 RESID 67 (R): 2.572 -0.202 -0.821 0.456 -0.039 0.574 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 63 Average Difference: -0.149 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 76 Average Difference: -0.121 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 63 Average Difference: -0.231 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.647 ppm Count: 66 Average Difference: 0.153 +/- 1.653 ppm DATA CS_STAT_INFO CB RMS: 5.060 ppm Count: 56 Average Difference: -1.824 +/- 4.762 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 63 Average Difference: -0.214 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 119.632 -3.684 RESID 2 (S): HA 4.612 4.612 4.718 -0.106 RESID 2 (S): C 173.852 173.852 173.490 0.362 RESID 2 (S): CA 58.197 58.197 58.339 -0.142 RESID 2 (S): CB 64.529 64.529 62.811 1.718 RESID 2 (S): H 8.666 8.666 8.599 0.067 RESID 3 (A): N 126.294 126.294 124.580 1.714 RESID 3 (A): HA 4.442 4.442 4.573 -0.131 RESID 3 (A): C 176.714 176.714 176.684 0.030 RESID 3 (A): CA 52.473 52.473 51.657 0.816 RESID 3 (A): CB 19.661 19.661 20.515 -0.854 RESID 3 (A): H 8.433 8.433 7.695 0.738 RESID 4 (L): N 121.327 121.327 119.659 1.668 RESID 4 (L): HA 4.567 4.567 4.426 0.141 RESID 4 (L): C 176.271 176.271 176.082 0.189 RESID 4 (L): CA 54.564 54.564 55.558 -0.994 RESID 4 (L): CB 43.766 43.766 42.361 1.405 RESID 4 (L): H 8.165 8.165 8.290 -0.125 RESID 5 (D): N 119.103 119.103 118.716 0.387 RESID 5 (D): HA 4.621 4.621 4.680 -0.059 RESID 5 (D): C 176.301 176.301 175.271 1.030 RESID 5 (D): CA 53.098 53.098 53.263 -0.165 RESID 5 (D): CB 42.169 42.169 42.584 -0.416 RESID 5 (D): H 8.097 8.097 8.096 0.001 RESID 6 (F): N 123.716 123.716 118.218 5.498 RESID 6 (F): HA 5.139 5.139 4.804 0.335 RESID 6 (F): C 176.266 176.266 175.715 0.551 RESID 6 (F): CA 57.768 57.768 58.143 -0.375 RESID 6 (F): CB 39.425 39.425 39.455 -0.030 RESID 6 (F): H 8.841 8.841 8.049 0.792 RESID 7 (T): N 114.338 114.338 114.732 -0.394 RESID 7 (T): HA 4.590 4.590 4.482 0.108 RESID 7 (T): C 177.294 177.294 175.093 2.201 RESID 7 (T): CA 63.423 63.423 59.686 3.737 RESID 7 (T): CB 70.175 70.175 70.494 -0.319 RESID 7 (T): H 8.809 8.809 6.993 1.816 RESID 8 (S): N 122.221 122.221 120.025 2.196 RESID 8 (S): HA 4.158 4.158 4.381 -0.223 RESID 8 (S): C 175.146 175.146 174.863 0.283 RESID 8 (S): CA 62.906 62.906 60.836 2.070 RESID 8 (S): CB 62.807 62.807 63.333 -0.526 RESID 8 (S): H 9.657 9.657 8.702 0.955 RESID 9 (C): N 113.381 113.381 118.761 -5.380 RESID 9 (C): HA 4.748 4.748 4.635 0.113 RESID 9 (C): C 174.389 174.389 176.153 -1.764 RESID 9 (C): CA 57.155 57.155 57.962 -0.807 RESID 9 (C): CB 41.841 41.841 25.172 16.669 RESID 9 (C): H 8.694 8.694 7.603 1.091 RESID 10 (A): N 123.467 123.467 124.381 -0.914 RESID 10 (A): HA 3.934 3.934 3.913 0.021 RESID 10 (A): C 179.432 179.432 178.653 0.779 RESID 10 (A): CA 56.491 56.491 55.305 1.186 RESID 10 (A): CB 19.361 19.361 18.342 1.019 RESID 10 (A): H 7.344 7.344 7.523 -0.179 RESID 11 (R): N 114.563 114.563 116.695 -2.132 RESID 11 (R): HA 4.425 4.425 4.098 0.327 RESID 11 (R): C 177.471 177.471 177.762 -0.291 RESID 11 (R): CA 56.619 56.619 57.578 -0.959 RESID 11 (R): CB 29.728 29.728 28.931 0.797 RESID 11 (R): H 9.161 9.161 8.302 0.859 RESID 12 (M): N 115.606 115.606 117.208 -1.602 RESID 12 (M): HA 3.819 3.819 4.222 -0.403 RESID 12 (M): C 175.125 175.125 176.168 -1.043 RESID 12 (M): CA 59.617 59.617 58.066 1.552 RESID 12 (M): CB 32.017 32.017 32.271 -0.254 RESID 12 (M): H 7.976 7.976 7.803 0.172 RESID 13 (N): N 117.664 117.664 114.906 2.758 RESID 13 (N): HA 5.102 5.102 4.864 0.238 RESID 13 (N): C 175.540 175.540 175.361 0.179 RESID 13 (N): CA 53.516 53.516 52.951 0.565 RESID 13 (N): CB 39.326 39.326 38.524 0.802 RESID 13 (N): H 8.714 8.714 7.748 0.966 RESID 14 (D): N 123.427 123.427 120.408 3.019 RESID 14 (D): HA 4.894 4.894 4.735 0.159 RESID 14 (D): C 176.553 176.553 175.839 0.714 RESID 14 (D): CA 53.211 53.211 52.967 0.244 RESID 14 (D): CB 39.655 39.655 41.322 -1.667 RESID 14 (D): H 8.057 8.057 8.020 0.037 RESID 15 (G): N 108.142 108.142 107.705 0.437 RESID 15 (G): C 173.718 173.718 174.346 -0.628 RESID 15 (G): CA 44.536 44.536 44.260 0.276 RESID 15 (G): H 7.833 7.833 7.272 0.561 RESID 16 (A): N 124.207 124.207 122.570 1.637 RESID 16 (A): HA 4.201 4.201 4.067 0.134 RESID 16 (A): C 181.227 181.227 179.132 2.095 RESID 16 (A): CA 55.357 55.357 54.821 0.536 RESID 16 (A): CB 18.438 18.438 18.970 -0.532 RESID 16 (A): H 8.706 8.706 8.297 0.409 RESID 17 (L): N 118.708 118.708 118.332 0.376 RESID 17 (L): HA 4.273 4.273 4.195 0.078 RESID 17 (L): C 179.193 179.193 178.789 0.404 RESID 17 (L): CA 57.614 57.614 56.918 0.696 RESID 17 (L): CB 41.410 41.410 40.963 0.447 RESID 17 (L): H 8.696 8.696 8.187 0.509 RESID 18 (G): N 107.929 107.929 107.181 0.748 RESID 18 (G): C 175.408 175.408 175.424 -0.016 RESID 18 (G): CA 47.877 47.877 47.147 0.730 RESID 18 (G): H 7.612 7.612 8.307 -0.695 RESID 19 (A): N 121.305 121.305 123.357 -2.052 RESID 19 (A): HA 4.026 4.026 3.972 0.054 RESID 19 (A): C 180.791 180.791 179.121 1.670 RESID 19 (A): CA 56.169 56.169 55.031 1.138 RESID 19 (A): CB 18.220 18.220 18.390 -0.170 RESID 19 (A): H 7.974 7.974 7.945 0.029 RESID 20 (K): N 119.157 119.157 119.480 -0.323 RESID 20 (K): HA 4.199 4.199 4.385 -0.186 RESID 20 (K): C 179.882 179.882 178.865 1.017 RESID 20 (K): CA 59.545 59.545 58.191 1.354 RESID 20 (K): CB 32.808 32.808 32.112 0.696 RESID 20 (K): H 7.584 7.584 7.322 0.262 RESID 21 (V): N 122.484 122.484 120.041 2.443 RESID 21 (V): HA 3.800 3.800 3.568 0.232 RESID 21 (V): C 178.980 178.980 177.730 1.250 RESID 21 (V): CA 66.162 66.162 66.609 -0.446 RESID 21 (V): CB 32.062 32.062 31.524 0.538 RESID 21 (V): H 8.472 8.472 8.181 0.291 RESID 22 (A): N 124.043 124.043 122.441 1.602 RESID 22 (A): HA 4.452 4.452 4.244 0.208 RESID 22 (A): C 178.351 178.351 179.591 -1.240 RESID 22 (A): CA 54.379 54.379 55.051 -0.672 RESID 22 (A): CB 19.355 19.355 18.600 0.755 RESID 22 (A): H 8.750 8.750 8.464 0.286 RESID 23 (Q): N 117.277 117.277 118.829 -1.552 RESID 23 (Q): HA 4.036 4.036 4.051 -0.015 RESID 23 (Q): C 178.377 178.377 178.159 0.218 RESID 23 (Q): CA 59.385 59.385 58.530 0.855 RESID 23 (Q): CB 28.577 28.577 28.467 0.110 RESID 23 (Q): H 7.950 7.950 8.138 -0.188 RESID 24 (A): N 119.981 119.981 122.776 -2.795 RESID 24 (A): HA 4.163 4.163 4.024 0.139 RESID 24 (A): C 180.653 180.653 179.589 1.064 RESID 24 (A): CA 55.228 55.228 54.852 0.376 RESID 24 (A): CB 18.011 18.011 17.976 0.035 RESID 24 (A): H 7.833 7.833 8.519 -0.686 RESID 25 (A): N 122.799 122.799 120.958 1.841 RESID 25 (A): HA 4.227 4.227 4.096 0.131 RESID 25 (A): C 180.617 180.617 179.310 1.307 RESID 25 (A): CA 55.126 55.126 55.150 -0.024 RESID 25 (A): CB 18.105 18.105 18.207 -0.102 RESID 25 (A): H 8.459 8.459 8.313 0.146 RESID 26 (C): N 118.932 118.932 118.788 0.144 RESID 26 (C): HA 4.713 4.713 4.219 0.494 RESID 26 (C): C 175.945 175.945 177.032 -1.087 RESID 26 (C): CA 55.572 55.572 61.817 -6.245 RESID 26 (C): CB 36.331 36.331 25.982 10.349 RESID 26 (C): H 8.691 8.691 7.887 0.804 RESID 27 (I): N 120.719 120.719 120.821 -0.102 RESID 27 (I): HA 3.333 3.333 3.586 -0.253 RESID 27 (I): C 178.580 178.580 177.990 0.590 RESID 27 (I): CA 67.141 67.141 66.159 0.981 RESID 27 (I): CB 37.993 37.993 37.686 0.307 RESID 27 (I): H 8.617 8.617 8.822 -0.205 RESID 28 (S): N 113.943 113.943 114.941 -0.998 RESID 28 (S): HA 4.024 4.024 3.989 0.035 RESID 28 (S): C 176.950 176.950 177.029 -0.079 RESID 28 (S): CA 62.789 62.789 62.296 0.493 RESID 28 (S): CB 62.250 62.250 62.642 -0.392 RESID 28 (S): H 7.979 7.979 8.088 -0.109 RESID 29 (S): N 117.700 117.700 118.282 -0.582 RESID 29 (S): HA 4.368 4.368 4.480 -0.112 RESID 29 (S): C 178.416 178.416 176.892 1.524 RESID 29 (S): CA 61.091 61.091 61.587 -0.496 RESID 29 (S): CB 63.329 63.329 63.225 0.104 RESID 29 (S): H 8.398 8.398 7.826 0.572 RESID 30 (C): N 120.023 120.023 120.799 -0.776 RESID 30 (C): HA 4.446 4.446 4.242 0.204 RESID 30 (C): C 177.681 177.681 177.506 0.175 RESID 30 (C): CA 58.035 58.035 61.740 -3.705 RESID 30 (C): CB 36.392 36.392 26.173 10.219 RESID 30 (C): H 8.847 8.847 8.308 0.539 RESID 31 (K): N 124.288 124.288 120.827 3.461 RESID 31 (K): HA 4.538 4.538 4.273 0.265 RESID 31 (K): C 181.518 181.518 179.639 1.879 RESID 31 (K): CA 59.789 59.789 59.177 0.612 RESID 31 (K): CB 31.860 31.860 32.034 -0.174 RESID 31 (K): H 8.640 8.640 8.056 0.584 RESID 32 (F): N 121.183 121.183 118.822 2.361 RESID 32 (F): HA 4.513 4.513 4.287 0.226 RESID 32 (F): C 176.834 176.834 176.935 -0.101 RESID 32 (F): CA 60.721 60.721 61.113 -0.392 RESID 32 (F): CB 38.682 38.682 38.902 -0.220 RESID 32 (F): H 8.033 8.033 8.205 -0.172 RESID 33 (Q): N 116.602 116.602 116.193 0.409 RESID 33 (Q): HA 4.450 4.450 4.401 0.049 RESID 33 (Q): C 174.236 174.236 175.907 -1.671 RESID 33 (Q): CA 55.176 55.176 54.801 0.375 RESID 33 (Q): CB 29.401 29.401 28.837 0.564 RESID 33 (Q): H 7.482 7.482 7.599 -0.117 RESID 34 (N): N 113.176 113.176 116.779 -3.603 RESID 34 (N): HA 4.441 4.441 4.338 0.103 RESID 34 (N): C 174.477 174.477 173.177 1.300 RESID 34 (N): CA 54.625 54.625 53.745 0.881 RESID 34 (N): CB 36.774 36.774 36.872 -0.098 RESID 34 (N): H 8.053 8.053 7.840 0.213 RESID 35 (C): N 115.883 115.883 116.088 -0.205 RESID 35 (C): HA 5.286 5.286 5.013 0.273 RESID 35 (C): C 174.469 174.469 176.340 -1.871 RESID 35 (C): CA 55.882 55.882 57.893 -2.011 RESID 35 (C): CB 46.807 46.807 30.041 16.766 RESID 35 (C): H 8.207 8.207 8.045 0.162 RESID 36 (G): N 109.186 109.186 112.472 -3.286 RESID 36 (G): C 173.089 173.089 174.404 -1.315 RESID 36 (G): CA 46.750 46.750 47.226 -0.476 RESID 36 (G): H 8.323 8.323 9.160 -0.837 RESID 37 (T): N 111.632 111.632 112.596 -0.964 RESID 37 (T): HA 4.488 4.488 4.506 -0.018 RESID 37 (T): C 171.669 171.669 172.567 -0.898 RESID 37 (T): CA 60.637 60.637 61.226 -0.589 RESID 37 (T): CB 68.679 68.679 69.957 -1.278 RESID 37 (T): H 7.840 7.840 8.169 -0.329 RESID 38 (G): N 107.766 107.766 108.008 -0.242 RESID 38 (G): C 171.421 171.421 172.393 -0.972 RESID 38 (G): CA 46.735 46.735 45.379 1.356 RESID 38 (G): H 7.900 7.900 8.282 -0.382 RESID 39 (H): N 114.736 114.736 118.714 -3.978 RESID 39 (H): HA 4.984 4.984 4.981 0.003 RESID 39 (H): C 172.300 172.300 173.070 -0.770 RESID 39 (H): CA 55.280 55.280 54.141 1.139 RESID 39 (H): CB 32.062 32.062 32.419 -0.357 RESID 39 (H): H 8.556 8.556 8.918 -0.362 RESID 40 (C): N 120.829 120.829 121.361 -0.532 RESID 40 (C): HA 5.548 5.548 5.161 0.387 RESID 40 (C): C 175.262 175.262 174.683 0.579 RESID 40 (C): CA 53.750 53.750 59.060 -5.310 RESID 40 (C): CB 40.792 40.792 26.285 14.507 RESID 40 (C): H 9.171 9.171 8.956 0.215 RESID 41 (E): N 121.498 121.498 124.761 -3.263 RESID 41 (E): HA 4.736 4.736 4.746 -0.010 RESID 41 (E): C 174.513 174.513 175.265 -0.752 RESID 41 (E): CA 55.025 55.025 54.885 0.140 RESID 41 (E): CB 34.294 34.294 34.207 0.087 RESID 41 (E): H 9.526 9.526 9.354 0.172 RESID 42 (R): N 123.685 123.685 125.292 -1.607 RESID 42 (R): HA 4.695 4.695 4.704 -0.009 RESID 42 (R): C 175.923 175.923 175.950 -0.027 RESID 42 (R): CA 56.011 56.011 56.196 -0.185 RESID 42 (R): CB 30.394 30.394 31.062 -0.669 RESID 42 (R): H 9.092 9.092 8.735 0.357 RESID 43 (R): N 124.944 124.944 125.578 -0.634 RESID 43 (R): HA 4.756 4.756 4.530 0.226 RESID 43 (R): C 177.302 177.302 176.479 0.823 RESID 43 (R): CA 55.066 55.066 53.982 1.084 RESID 43 (R): CB 31.982 31.982 29.672 2.310 RESID 43 (R): H 8.327 8.327 9.060 -0.733 RESID 44 (G): N 118.484 118.484 115.292 3.192 RESID 44 (G): C 175.739 175.739 174.620 1.119 RESID 44 (G): CA 47.205 47.205 45.465 1.740 RESID 44 (G): H 9.479 9.479 9.002 0.477 RESID 45 (G): N 104.870 104.870 105.332 -0.462 RESID 45 (G): C 173.882 173.882 175.244 -1.362 RESID 45 (G): CA 44.950 44.950 45.148 -0.198 RESID 45 (G): H 8.602 8.602 8.704 -0.102 RESID 46 (R): N 120.611 120.611 122.234 -1.623 RESID 46 (R): HA 4.951 4.951 4.900 0.051 RESID 46 (R): CA 53.238 53.238 52.330 0.908 RESID 46 (R): CB 31.845 31.845 29.532 2.313 RESID 46 (R): H 7.794 7.794 7.607 0.187 RESID 47 (P): HA 4.485 4.485 4.385 0.100 RESID 47 (P): C 176.600 176.600 176.319 0.281 RESID 47 (P): CA 63.355 63.355 62.885 0.470 RESID 47 (P): CB 32.165 32.165 31.571 0.594 RESID 48 (T): N 125.296 125.296 118.563 6.733 RESID 48 (T): HA 4.546 4.546 4.563 -0.017 RESID 48 (T): C 171.198 171.198 172.998 -1.800 RESID 48 (T): CA 63.415 63.415 60.668 2.747 RESID 48 (T): CB 71.932 71.932 72.703 -0.771 RESID 48 (T): H 9.526 9.526 8.632 0.894 RESID 49 (C): N 126.782 126.782 125.654 1.128 RESID 49 (C): HA 4.969 4.969 4.684 0.285 RESID 49 (C): C 172.343 172.343 174.384 -2.041 RESID 49 (C): CA 54.970 54.970 57.941 -2.971 RESID 49 (C): CB 36.652 36.652 26.034 10.618 RESID 49 (C): H 8.551 8.551 8.725 -0.174 RESID 50 (V): N 131.341 131.341 127.137 4.204 RESID 50 (V): HA 4.204 4.204 4.509 -0.305 RESID 50 (V): C 175.783 175.783 174.289 1.494 RESID 50 (V): CA 61.364 61.364 60.341 1.023 RESID 50 (V): CB 32.850 32.850 33.813 -0.963 RESID 50 (V): H 8.834 8.834 8.513 0.321 RESID 51 (C): N 124.963 124.963 126.580 -1.617 RESID 51 (C): HA 5.551 5.551 4.883 0.668 RESID 51 (C): C 175.266 175.266 174.891 0.375 RESID 51 (C): CA 53.045 53.045 58.463 -5.418 RESID 51 (C): CB 37.991 37.991 28.265 9.726 RESID 51 (C): H 8.707 8.707 8.713 -0.006 RESID 52 (S): N 115.877 115.877 117.877 -2.000 RESID 52 (S): HA 4.754 4.754 4.716 0.038 RESID 52 (S): C 172.533 172.533 173.470 -0.937 RESID 52 (S): CA 57.703 57.703 57.087 0.616 RESID 52 (S): CB 64.838 64.838 65.865 -1.027 RESID 52 (S): H 8.616 8.616 8.910 -0.294 RESID 53 (R): N 116.612 116.612 118.825 -2.213 RESID 53 (R): HA 4.016 4.016 3.972 0.044 RESID 53 (R): C 177.808 177.808 174.926 2.882 RESID 53 (R): CA 57.008 57.008 56.551 0.457 RESID 53 (R): CB 27.539 27.539 27.479 0.060 RESID 53 (R): H 8.847 8.847 8.904 -0.057 RESID 54 (C): N 119.474 119.474 116.154 3.320 RESID 54 (C): HA 4.999 4.999 5.187 -0.188 RESID 54 (C): C 175.666 175.666 176.313 -0.647 RESID 54 (C): CA 56.833 56.833 58.124 -1.291 RESID 54 (C): CB 43.446 43.446 30.271 13.175 RESID 54 (C): H 8.785 8.785 8.157 0.628 RESID 55 (G): N 110.933 110.933 108.989 1.944 RESID 55 (G): C 174.020 174.020 173.059 0.961 RESID 55 (G): CA 45.636 45.636 45.962 -0.326 RESID 55 (G): H 8.615 8.615 8.563 0.052 RESID 56 (N): N 118.995 118.995 120.267 -1.272 RESID 56 (N): HA 4.803 4.803 5.035 -0.232 RESID 56 (N): C 176.160 176.160 175.111 1.049 RESID 56 (N): CA 53.236 53.236 52.215 1.021 RESID 56 (N): CB 38.960 38.960 40.464 -1.504 RESID 56 (N): H 8.587 8.587 8.268 0.319 RESID 57 (G): N 109.741 109.741 109.028 0.713 RESID 57 (G): C 174.914 174.914 174.318 0.596 RESID 57 (G): CA 45.570 45.570 45.290 0.280 RESID 57 (G): H 8.584 8.584 8.570 0.014 RESID 58 (G): N 108.896 108.896 111.009 -2.113 RESID 58 (G): C 174.748 174.748 174.417 0.331 RESID 58 (G): CA 45.510 45.510 44.749 0.761 RESID 58 (G): H 8.370 8.370 8.347 0.023 RESID 59 (G): N 108.706 108.706 107.264 1.442 RESID 59 (G): C 173.892 173.892 172.454 1.438 RESID 59 (G): CA 45.175 45.175 44.499 0.676 RESID 59 (G): H 8.250 8.250 7.958 0.292 RESID 60 (E): N 120.238 120.238 119.330 0.908 RESID 60 (E): HA 4.272 4.272 3.996 0.276 RESID 60 (E): C 175.992 175.992 174.600 1.392 RESID 60 (E): CA 56.363 56.363 55.297 1.066 RESID 60 (E): CB 30.385 30.385 31.219 -0.834 RESID 60 (E): H 8.246 8.246 7.624 0.622 RESID 61 (W): N 123.067 123.067 125.750 -2.683 RESID 61 (W): HA 5.005 5.005 5.131 -0.126 RESID 61 (W): CA 54.905 54.905 55.138 -0.233 RESID 61 (W): CB 29.281 29.281 30.040 -0.759 RESID 61 (W): H 8.330 8.330 8.344 -0.014 RESID 62 (P): HA 4.534 4.534 4.310 0.224 RESID 62 (P): C 176.634 176.634 177.830 -1.196 RESID 62 (P): CA 63.352 63.352 65.145 -1.793 RESID 62 (P): CB 32.170 32.170 31.935 0.235 RESID 63 (N): N 118.290 118.290 116.061 2.229 RESID 63 (N): HA 4.732 4.732 4.673 0.059 RESID 63 (N): C 174.777 174.777 174.548 0.229 RESID 63 (N): CA 53.081 53.081 53.160 -0.079 RESID 63 (N): CB 38.965 38.965 39.077 -0.112 RESID 63 (N): H 8.446 8.446 8.414 0.032 RESID 64 (L): N 123.853 123.853 118.428 5.425 RESID 64 (L): HA 4.695 4.695 4.173 0.522 RESID 64 (L): CA 53.262 53.262 54.619 -1.357 RESID 64 (L): CB 42.119 42.119 40.554 1.565 RESID 64 (L): H 8.197 8.197 7.844 0.353 RESID 65 (P): HA 4.495 4.495 4.597 -0.102 RESID 65 (P): C 177.023 177.023 176.052 0.971 RESID 65 (P): CA 63.232 63.232 62.972 0.259 RESID 65 (P): CB 31.994 31.994 31.283 0.711 RESID 66 (S): N 116.096 116.096 118.169 -2.073 RESID 66 (S): HA 4.471 4.471 4.682 -0.211 RESID 66 (S): C 174.769 174.769 174.727 0.042 RESID 66 (S): CA 58.393 58.393 57.755 0.638 RESID 66 (S): CB 63.882 63.882 65.786 -1.904 RESID 66 (S): H 8.434 8.434 7.955 0.479 RESID 67 (R): N 123.537 123.537 121.340 2.197 RESID 67 (R): HA 4.457 4.457 4.734 -0.277 RESID 67 (R): C 175.819 175.819 176.620 -0.801 RESID 67 (R): CA 56.099 56.099 56.784 -0.685 RESID 67 (R): CB 30.879 30.879 30.196 0.683 RESID 67 (R): H 8.476 8.476 8.776 -0.300 N HA C CA CB H RESID 3 (A): 1.714 -0.131 0.030 0.816 -0.854 0.738 RESID 4 (L): 1.668 0.141 0.189 -0.994 1.405 -0.125 RESID 5 (D): 0.387 -0.059 1.030 -0.165 -0.416 0.001 RESID 6 (F): 5.498 0.335 0.551 -0.375 -0.030 0.792 RESID 7 (T): -0.394 0.108 2.201 3.737 -0.319 1.816 RESID 8 (S): 2.196 -0.223 0.283 2.070 -0.526 0.955 RESID 9 (C): -5.380 0.113 -1.764 -0.807 16.669 1.091 RESID 10 (A): -0.914 0.021 0.779 1.186 1.019 -0.179 RESID 11 (R): -2.132 0.327 -0.291 -0.959 0.797 0.859 RESID 12 (M): -1.602 -0.403 -1.043 1.552 -0.254 0.172 RESID 13 (N): 2.758 0.238 0.179 0.565 0.802 0.966 RESID 14 (D): 3.019 0.159 0.714 0.244 -1.667 0.037 RESID 15 (G): 0.437 ----- -0.628 0.276 ----- 0.561 RESID 16 (A): 1.637 0.134 2.095 0.536 -0.532 0.409 RESID 17 (L): 0.376 0.078 0.404 0.696 0.447 0.509 RESID 18 (G): 0.748 ----- -0.016 0.730 ----- -0.695 RESID 19 (A): -2.052 0.054 1.670 1.138 -0.170 0.029 RESID 20 (K): -0.323 -0.186 1.017 1.354 0.696 0.262 RESID 21 (V): 2.443 0.232 1.250 -0.446 0.538 0.291 RESID 22 (A): 1.602 0.208 -1.240 -0.672 0.755 0.286 RESID 23 (Q): -1.552 -0.015 0.218 0.855 0.110 -0.188 RESID 24 (A): -2.795 0.139 1.064 0.376 0.035 -0.686 RESID 25 (A): 1.841 0.131 1.307 -0.024 -0.102 0.146 RESID 26 (C): 0.144 0.494 -1.087 -6.245 10.349 0.804 RESID 27 (I): -0.102 -0.253 0.590 0.981 0.307 -0.205 RESID 28 (S): -0.998 0.035 -0.079 0.493 -0.392 -0.109 RESID 29 (S): -0.582 -0.112 1.524 -0.496 0.104 0.572 RESID 30 (C): -0.776 0.204 0.175 -3.705 10.219 0.539 RESID 31 (K): 3.461 0.265 1.879 0.612 -0.174 0.584 RESID 32 (F): 2.361 0.226 -0.101 -0.392 -0.220 -0.172 RESID 33 (Q): 0.409 0.049 -1.671 0.375 0.564 -0.117 RESID 34 (N): -3.603 0.103 1.300 0.881 -0.098 0.213 RESID 35 (C): -0.205 0.273 -1.871 -2.011 16.766 0.162 RESID 36 (G): -3.286 ----- -1.315 -0.476 ----- -0.837 RESID 37 (T): -0.964 -0.018 -0.898 -0.589 -1.278 -0.329 RESID 38 (G): -0.242 ----- -0.972 1.356 ----- -0.382 RESID 39 (H): -3.978 0.003 -0.770 1.139 -0.357 -0.362 RESID 40 (C): -0.532 0.387 0.579 -5.310 14.507 0.215 RESID 41 (E): -3.263 -0.010 -0.752 0.140 0.087 0.172 RESID 42 (R): -1.607 -0.009 -0.027 -0.185 -0.669 0.357 RESID 43 (R): -0.634 0.226 0.823 1.084 2.310 -0.733 RESID 44 (G): 3.192 ----- 1.119 1.740 ----- 0.477 RESID 45 (G): -0.462 ----- -1.362 -0.198 ----- -0.102 RESID 46 (R): -1.623 0.051 ----- 0.908 2.313 0.187 RESID 47 (P): ----- 0.100 0.281 0.470 0.594 ----- RESID 48 (T): 6.733 -0.017 -1.800 2.747 -0.771 0.894 RESID 49 (C): 1.128 0.285 -2.041 -2.971 10.618 -0.174 RESID 50 (V): 4.204 -0.305 1.494 1.023 -0.963 0.321 RESID 51 (C): -1.617 0.668 0.375 -5.418 9.726 -0.006 RESID 52 (S): -2.000 0.038 -0.937 0.616 -1.027 -0.294 RESID 53 (R): -2.213 0.044 2.882 0.457 0.060 -0.057 RESID 54 (C): 3.320 -0.188 -0.647 -1.291 13.175 0.628 RESID 55 (G): 1.944 ----- 0.961 -0.326 ----- 0.052 RESID 56 (N): -1.272 -0.232 1.049 1.021 -1.504 0.319 RESID 57 (G): 0.713 ----- 0.596 0.280 ----- 0.014 RESID 58 (G): -2.113 ----- 0.331 0.761 ----- 0.023 RESID 59 (G): 1.442 ----- 1.438 0.676 ----- 0.292 RESID 60 (E): 0.908 0.276 1.392 1.066 -0.834 0.622 RESID 61 (W): -2.683 -0.126 ----- -0.233 -0.759 -0.014 RESID 62 (P): ----- 0.224 -1.196 -1.793 0.235 ----- RESID 63 (N): 2.229 0.059 0.229 -0.079 -0.112 0.032 RESID 64 (L): 5.425 0.522 ----- -1.357 1.565 0.353 RESID 65 (P): ----- -0.102 0.971 0.259 0.711 ----- RESID 66 (S): -2.073 -0.211 0.042 0.638 -1.904 0.479 RESID 67 (R): 2.197 -0.277 -0.801 -0.685 0.683 -0.300 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 63 Average Difference: -0.135 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 76 Average Difference: -0.121 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 63 Average Difference: -0.191 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.685 ppm Count: 66 Average Difference: 0.038 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 5.004 ppm Count: 56 Average Difference: -1.856 +/- 4.689 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 63 Average Difference: -0.194 +/- 0.479 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 119.624 -3.676 RESID 2 (S): HA 4.612 4.612 4.915 -0.303 RESID 2 (S): C 173.852 173.852 173.751 0.101 RESID 2 (S): CA 58.197 58.197 58.138 0.059 RESID 2 (S): CB 64.529 64.529 62.662 1.867 RESID 2 (S): H 8.666 8.666 8.447 0.219 RESID 3 (A): N 126.294 126.294 127.704 -1.410 RESID 3 (A): HA 4.442 4.442 4.501 -0.059 RESID 3 (A): C 176.714 176.714 177.032 -0.318 RESID 3 (A): CA 52.473 52.473 51.706 0.767 RESID 3 (A): CB 19.661 19.661 20.098 -0.437 RESID 3 (A): H 8.433 8.433 8.293 0.140 RESID 4 (L): N 121.327 121.327 118.524 2.803 RESID 4 (L): HA 4.567 4.567 4.515 0.052 RESID 4 (L): C 176.271 176.271 176.262 0.009 RESID 4 (L): CA 54.564 54.564 55.783 -1.219 RESID 4 (L): CB 43.766 43.766 42.297 1.469 RESID 4 (L): H 8.165 8.165 8.461 -0.296 RESID 5 (D): N 119.103 119.103 119.033 0.070 RESID 5 (D): HA 4.621 4.621 4.894 -0.273 RESID 5 (D): C 176.301 176.301 175.764 0.537 RESID 5 (D): CA 53.098 53.098 53.282 -0.184 RESID 5 (D): CB 42.169 42.169 42.932 -0.763 RESID 5 (D): H 8.097 8.097 7.962 0.135 RESID 6 (F): N 123.716 123.716 119.230 4.486 RESID 6 (F): HA 5.139 5.139 4.787 0.352 RESID 6 (F): C 176.266 176.266 175.019 1.247 RESID 6 (F): CA 57.768 57.768 57.859 -0.091 RESID 6 (F): CB 39.425 39.425 39.737 -0.312 RESID 6 (F): H 8.841 8.841 8.180 0.661 RESID 7 (T): N 114.338 114.338 111.417 2.921 RESID 7 (T): HA 4.590 4.590 4.369 0.221 RESID 7 (T): C 177.294 177.294 175.369 1.925 RESID 7 (T): CA 63.423 63.423 60.134 3.289 RESID 7 (T): CB 70.175 70.175 70.796 -0.621 RESID 7 (T): H 8.809 8.809 6.876 1.933 RESID 8 (S): N 122.221 122.221 119.823 2.398 RESID 8 (S): HA 4.158 4.158 4.143 0.015 RESID 8 (S): C 175.146 175.146 174.925 0.221 RESID 8 (S): CA 62.906 62.906 61.441 1.466 RESID 8 (S): CB 62.807 62.807 62.988 -0.181 RESID 8 (S): H 9.657 9.657 8.838 0.819 RESID 9 (C): N 113.381 113.381 117.764 -4.383 RESID 9 (C): HA 4.748 4.748 4.597 0.151 RESID 9 (C): C 174.389 174.389 176.346 -1.957 RESID 9 (C): CA 57.155 57.155 58.019 -0.864 RESID 9 (C): CB 41.841 41.841 24.959 16.882 RESID 9 (C): H 8.694 8.694 8.314 0.380 RESID 10 (A): N 123.467 123.467 124.568 -1.101 RESID 10 (A): HA 3.934 3.934 3.947 -0.013 RESID 10 (A): C 179.432 179.432 178.726 0.706 RESID 10 (A): CA 56.491 56.491 55.157 1.334 RESID 10 (A): CB 19.361 19.361 18.520 0.841 RESID 10 (A): H 7.344 7.344 8.129 -0.785 RESID 11 (R): N 114.563 114.563 116.686 -2.123 RESID 11 (R): HA 4.425 4.425 4.097 0.328 RESID 11 (R): C 177.471 177.471 177.853 -0.382 RESID 11 (R): CA 56.619 56.619 57.650 -1.031 RESID 11 (R): CB 29.728 29.728 29.039 0.689 RESID 11 (R): H 9.161 9.161 8.183 0.978 RESID 12 (M): N 115.606 115.606 117.174 -1.568 RESID 12 (M): HA 3.819 3.819 4.230 -0.411 RESID 12 (M): C 175.125 175.125 176.091 -0.966 RESID 12 (M): CA 59.617 59.617 57.995 1.622 RESID 12 (M): CB 32.017 32.017 32.338 -0.321 RESID 12 (M): H 7.976 7.976 7.857 0.119 RESID 13 (N): N 117.664 117.664 115.184 2.480 RESID 13 (N): HA 5.102 5.102 4.834 0.268 RESID 13 (N): C 175.540 175.540 175.524 0.016 RESID 13 (N): CA 53.516 53.516 52.912 0.604 RESID 13 (N): CB 39.326 39.326 38.517 0.809 RESID 13 (N): H 8.714 8.714 7.702 1.012 RESID 14 (D): N 123.427 123.427 120.568 2.859 RESID 14 (D): HA 4.894 4.894 4.715 0.179 RESID 14 (D): C 176.553 176.553 175.709 0.844 RESID 14 (D): CA 53.211 53.211 52.999 0.211 RESID 14 (D): CB 39.655 39.655 41.123 -1.468 RESID 14 (D): H 8.057 8.057 8.034 0.023 RESID 15 (G): N 108.142 108.142 107.463 0.679 RESID 15 (G): C 173.718 173.718 174.551 -0.833 RESID 15 (G): CA 44.536 44.536 44.414 0.122 RESID 15 (G): H 7.833 7.833 7.264 0.569 RESID 16 (A): N 124.207 124.207 122.974 1.233 RESID 16 (A): HA 4.201 4.201 4.050 0.151 RESID 16 (A): C 181.227 181.227 179.163 2.064 RESID 16 (A): CA 55.357 55.357 54.832 0.525 RESID 16 (A): CB 18.438 18.438 18.929 -0.491 RESID 16 (A): H 8.706 8.706 8.314 0.392 RESID 17 (L): N 118.708 118.708 118.529 0.179 RESID 17 (L): HA 4.273 4.273 4.141 0.132 RESID 17 (L): C 179.193 179.193 178.921 0.272 RESID 17 (L): CA 57.614 57.614 57.340 0.274 RESID 17 (L): CB 41.410 41.410 41.031 0.379 RESID 17 (L): H 8.696 8.696 8.226 0.470 RESID 18 (G): N 107.929 107.929 106.765 1.164 RESID 18 (G): C 175.408 175.408 175.456 -0.048 RESID 18 (G): CA 47.877 47.877 47.213 0.664 RESID 18 (G): H 7.612 7.612 7.852 -0.240 RESID 19 (A): N 121.305 121.305 124.972 -3.667 RESID 19 (A): HA 4.026 4.026 3.872 0.154 RESID 19 (A): C 180.791 180.791 179.552 1.239 RESID 19 (A): CA 56.169 56.169 55.125 1.044 RESID 19 (A): CB 18.220 18.220 18.391 -0.171 RESID 19 (A): H 7.974 7.974 7.906 0.068 RESID 20 (K): N 119.157 119.157 118.594 0.563 RESID 20 (K): HA 4.199 4.199 4.385 -0.186 RESID 20 (K): C 179.882 179.882 179.143 0.739 RESID 20 (K): CA 59.545 59.545 58.678 0.867 RESID 20 (K): CB 32.808 32.808 32.120 0.688 RESID 20 (K): H 7.584 7.584 7.564 0.020 RESID 21 (V): N 122.484 122.484 120.345 2.139 RESID 21 (V): HA 3.800 3.800 3.575 0.225 RESID 21 (V): C 178.980 178.980 177.632 1.348 RESID 21 (V): CA 66.162 66.162 66.688 -0.526 RESID 21 (V): CB 32.062 32.062 31.273 0.789 RESID 21 (V): H 8.472 8.472 7.927 0.545 RESID 22 (A): N 124.043 124.043 122.481 1.562 RESID 22 (A): HA 4.452 4.452 4.194 0.258 RESID 22 (A): C 178.351 178.351 179.725 -1.374 RESID 22 (A): CA 54.379 54.379 55.136 -0.756 RESID 22 (A): CB 19.355 19.355 18.548 0.807 RESID 22 (A): H 8.750 8.750 8.500 0.250 RESID 23 (Q): N 117.277 117.277 118.609 -1.332 RESID 23 (Q): HA 4.036 4.036 4.039 -0.003 RESID 23 (Q): C 178.377 178.377 178.151 0.226 RESID 23 (Q): CA 59.385 59.385 58.478 0.907 RESID 23 (Q): CB 28.577 28.577 28.396 0.181 RESID 23 (Q): H 7.950 7.950 8.220 -0.270 RESID 24 (A): N 119.981 119.981 122.878 -2.897 RESID 24 (A): HA 4.163 4.163 4.004 0.159 RESID 24 (A): C 180.653 180.653 179.671 0.982 RESID 24 (A): CA 55.228 55.228 54.765 0.463 RESID 24 (A): CB 18.011 18.011 17.945 0.066 RESID 24 (A): H 7.833 7.833 8.203 -0.370 RESID 25 (A): N 122.799 122.799 121.346 1.453 RESID 25 (A): HA 4.227 4.227 4.083 0.144 RESID 25 (A): C 180.617 180.617 179.307 1.310 RESID 25 (A): CA 55.126 55.126 55.183 -0.057 RESID 25 (A): CB 18.105 18.105 18.183 -0.078 RESID 25 (A): H 8.459 8.459 8.471 -0.012 RESID 26 (C): N 118.932 118.932 118.818 0.114 RESID 26 (C): HA 4.713 4.713 4.190 0.523 RESID 26 (C): C 175.945 175.945 177.001 -1.056 RESID 26 (C): CA 55.572 55.572 61.842 -6.270 RESID 26 (C): CB 36.331 36.331 25.886 10.445 RESID 26 (C): H 8.691 8.691 8.037 0.654 RESID 27 (I): N 120.719 120.719 121.084 -0.365 RESID 27 (I): HA 3.333 3.333 3.581 -0.248 RESID 27 (I): C 178.580 178.580 178.065 0.515 RESID 27 (I): CA 67.141 67.141 65.998 1.143 RESID 27 (I): CB 37.993 37.993 37.536 0.457 RESID 27 (I): H 8.617 8.617 8.757 -0.140 RESID 28 (S): N 113.943 113.943 115.319 -1.376 RESID 28 (S): HA 4.024 4.024 3.838 0.186 RESID 28 (S): C 176.950 176.950 176.927 0.023 RESID 28 (S): CA 62.789 62.789 62.068 0.721 RESID 28 (S): CB 62.250 62.250 62.543 -0.293 RESID 28 (S): H 7.979 7.979 8.291 -0.312 RESID 29 (S): N 117.700 117.700 118.537 -0.837 RESID 29 (S): HA 4.368 4.368 4.574 -0.206 RESID 29 (S): C 178.416 178.416 176.950 1.466 RESID 29 (S): CA 61.091 61.091 61.145 -0.054 RESID 29 (S): CB 63.329 63.329 62.943 0.386 RESID 29 (S): H 8.398 8.398 7.837 0.561 RESID 30 (C): N 120.023 120.023 121.365 -1.342 RESID 30 (C): HA 4.446 4.446 4.203 0.243 RESID 30 (C): C 177.681 177.681 177.427 0.254 RESID 30 (C): CA 58.035 58.035 61.982 -3.947 RESID 30 (C): CB 36.392 36.392 26.135 10.257 RESID 30 (C): H 8.847 8.847 8.314 0.533 RESID 31 (K): N 124.288 124.288 120.839 3.449 RESID 31 (K): HA 4.538 4.538 4.249 0.289 RESID 31 (K): C 181.518 181.518 179.596 1.922 RESID 31 (K): CA 59.789 59.789 59.245 0.544 RESID 31 (K): CB 31.860 31.860 32.004 -0.144 RESID 31 (K): H 8.640 8.640 8.087 0.553 RESID 32 (F): N 121.183 121.183 118.375 2.808 RESID 32 (F): HA 4.513 4.513 4.270 0.243 RESID 32 (F): C 176.834 176.834 176.992 -0.158 RESID 32 (F): CA 60.721 60.721 60.869 -0.148 RESID 32 (F): CB 38.682 38.682 38.684 -0.002 RESID 32 (F): H 8.033 8.033 8.057 -0.024 RESID 33 (Q): N 116.602 116.602 116.347 0.255 RESID 33 (Q): HA 4.450 4.450 4.371 0.079 RESID 33 (Q): C 174.236 174.236 176.003 -1.767 RESID 33 (Q): CA 55.176 55.176 54.840 0.336 RESID 33 (Q): CB 29.401 29.401 28.436 0.965 RESID 33 (Q): H 7.482 7.482 7.628 -0.146 RESID 34 (N): N 113.176 113.176 115.926 -2.750 RESID 34 (N): HA 4.441 4.441 4.343 0.098 RESID 34 (N): C 174.477 174.477 173.692 0.785 RESID 34 (N): CA 54.625 54.625 53.940 0.685 RESID 34 (N): CB 36.774 36.774 36.861 -0.087 RESID 34 (N): H 8.053 8.053 7.820 0.233 RESID 35 (C): N 115.883 115.883 115.968 -0.085 RESID 35 (C): HA 5.286 5.286 4.641 0.645 RESID 35 (C): C 174.469 174.469 176.174 -1.705 RESID 35 (C): CA 55.882 55.882 58.336 -2.454 RESID 35 (C): CB 46.807 46.807 29.751 17.056 RESID 35 (C): H 8.207 8.207 8.020 0.187 RESID 36 (G): N 109.186 109.186 111.702 -2.516 RESID 36 (G): C 173.089 173.089 174.017 -0.928 RESID 36 (G): CA 46.750 46.750 47.155 -0.405 RESID 36 (G): H 8.323 8.323 8.960 -0.637 RESID 37 (T): N 111.632 111.632 111.088 0.544 RESID 37 (T): HA 4.488 4.488 4.465 0.023 RESID 37 (T): C 171.669 171.669 172.672 -1.003 RESID 37 (T): CA 60.637 60.637 60.870 -0.233 RESID 37 (T): CB 68.679 68.679 70.691 -2.012 RESID 37 (T): H 7.840 7.840 7.838 0.002 RESID 38 (G): N 107.766 107.766 107.955 -0.189 RESID 38 (G): C 171.421 171.421 172.517 -1.096 RESID 38 (G): CA 46.735 46.735 45.265 1.470 RESID 38 (G): H 7.900 7.900 8.193 -0.293 RESID 39 (H): N 114.736 114.736 118.415 -3.679 RESID 39 (H): HA 4.984 4.984 4.965 0.019 RESID 39 (H): C 172.300 172.300 173.080 -0.780 RESID 39 (H): CA 55.280 55.280 54.187 1.093 RESID 39 (H): CB 32.062 32.062 32.327 -0.265 RESID 39 (H): H 8.556 8.556 8.909 -0.353 RESID 40 (C): N 120.829 120.829 121.911 -1.082 RESID 40 (C): HA 5.548 5.548 5.133 0.415 RESID 40 (C): C 175.262 175.262 174.707 0.555 RESID 40 (C): CA 53.750 53.750 59.071 -5.321 RESID 40 (C): CB 40.792 40.792 26.198 14.594 RESID 40 (C): H 9.171 9.171 8.968 0.203 RESID 41 (E): N 121.498 121.498 125.075 -3.577 RESID 41 (E): HA 4.736 4.736 4.733 0.003 RESID 41 (E): C 174.513 174.513 175.207 -0.694 RESID 41 (E): CA 55.025 55.025 54.879 0.146 RESID 41 (E): CB 34.294 34.294 34.054 0.240 RESID 41 (E): H 9.526 9.526 9.238 0.288 RESID 42 (R): N 123.685 123.685 126.224 -2.539 RESID 42 (R): HA 4.695 4.695 4.842 -0.147 RESID 42 (R): C 175.923 175.923 175.824 0.099 RESID 42 (R): CA 56.011 56.011 56.095 -0.084 RESID 42 (R): CB 30.394 30.394 31.043 -0.649 RESID 42 (R): H 9.092 9.092 8.781 0.311 RESID 43 (R): N 124.944 124.944 125.164 -0.220 RESID 43 (R): HA 4.756 4.756 4.533 0.223 RESID 43 (R): C 177.302 177.302 176.461 0.841 RESID 43 (R): CA 55.066 55.066 55.295 -0.229 RESID 43 (R): CB 31.982 31.982 31.683 0.299 RESID 43 (R): H 8.327 8.327 8.979 -0.652 RESID 44 (G): N 118.484 118.484 114.931 3.553 RESID 44 (G): C 175.739 175.739 175.152 0.587 RESID 44 (G): CA 47.205 47.205 45.363 1.842 RESID 44 (G): H 9.479 9.479 9.151 0.328 RESID 45 (G): N 104.870 104.870 105.525 -0.655 RESID 45 (G): C 173.882 173.882 174.863 -0.981 RESID 45 (G): CA 44.950 44.950 45.218 -0.268 RESID 45 (G): H 8.602 8.602 8.594 0.008 RESID 46 (R): N 120.611 120.611 121.116 -0.505 RESID 46 (R): HA 4.951 4.951 4.987 -0.036 RESID 46 (R): CA 53.238 53.238 52.352 0.886 RESID 46 (R): CB 31.845 31.845 30.305 1.540 RESID 46 (R): H 7.794 7.794 7.675 0.119 RESID 47 (P): HA 4.485 4.485 4.534 -0.049 RESID 47 (P): C 176.600 176.600 175.826 0.774 RESID 47 (P): CA 63.355 63.355 62.973 0.382 RESID 47 (P): CB 32.165 32.165 31.162 1.003 RESID 48 (T): N 125.296 125.296 120.827 4.469 RESID 48 (T): HA 4.546 4.546 4.561 -0.015 RESID 48 (T): C 171.198 171.198 172.801 -1.603 RESID 48 (T): CA 63.415 63.415 60.707 2.708 RESID 48 (T): CB 71.932 71.932 72.496 -0.564 RESID 48 (T): H 9.526 9.526 8.917 0.609 RESID 49 (C): N 126.782 126.782 125.771 1.011 RESID 49 (C): HA 4.969 4.969 4.588 0.381 RESID 49 (C): C 172.343 172.343 174.558 -2.215 RESID 49 (C): CA 54.970 54.970 57.651 -2.681 RESID 49 (C): CB 36.652 36.652 26.276 10.376 RESID 49 (C): H 8.551 8.551 8.737 -0.186 RESID 50 (V): N 131.341 131.341 126.559 4.782 RESID 50 (V): HA 4.204 4.204 4.573 -0.369 RESID 50 (V): C 175.783 175.783 174.230 1.553 RESID 50 (V): CA 61.364 61.364 59.649 1.715 RESID 50 (V): CB 32.850 32.850 33.349 -0.499 RESID 50 (V): H 8.834 8.834 8.695 0.139 RESID 51 (C): N 124.963 124.963 126.468 -1.505 RESID 51 (C): HA 5.551 5.551 4.844 0.707 RESID 51 (C): C 175.266 175.266 174.877 0.389 RESID 51 (C): CA 53.045 53.045 58.595 -5.550 RESID 51 (C): CB 37.991 37.991 28.459 9.532 RESID 51 (C): H 8.707 8.707 8.702 0.005 RESID 52 (S): N 115.877 115.877 117.937 -2.060 RESID 52 (S): HA 4.754 4.754 4.715 0.039 RESID 52 (S): C 172.533 172.533 173.371 -0.838 RESID 52 (S): CA 57.703 57.703 57.190 0.513 RESID 52 (S): CB 64.838 64.838 66.152 -1.314 RESID 52 (S): H 8.616 8.616 8.913 -0.297 RESID 53 (R): N 116.612 116.612 118.995 -2.383 RESID 53 (R): HA 4.016 4.016 3.960 0.056 RESID 53 (R): C 177.808 177.808 175.473 2.335 RESID 53 (R): CA 57.008 57.008 56.561 0.447 RESID 53 (R): CB 27.539 27.539 27.516 0.023 RESID 53 (R): H 8.847 8.847 8.891 -0.044 RESID 54 (C): N 119.474 119.474 115.573 3.901 RESID 54 (C): HA 4.999 4.999 4.627 0.372 RESID 54 (C): C 175.666 175.666 176.632 -0.966 RESID 54 (C): CA 56.833 56.833 58.648 -1.815 RESID 54 (C): CB 43.446 43.446 29.780 13.666 RESID 54 (C): H 8.785 8.785 8.125 0.660 RESID 55 (G): N 110.933 110.933 109.562 1.371 RESID 55 (G): C 174.020 174.020 174.564 -0.544 RESID 55 (G): CA 45.636 45.636 45.422 0.214 RESID 55 (G): H 8.615 8.615 8.752 -0.137 RESID 56 (N): N 118.995 118.995 122.722 -3.727 RESID 56 (N): HA 4.803 4.803 4.724 0.079 RESID 56 (N): C 176.160 176.160 175.864 0.296 RESID 56 (N): CA 53.236 53.236 52.893 0.343 RESID 56 (N): CB 38.960 38.960 37.978 0.982 RESID 56 (N): H 8.587 8.587 8.002 0.585 RESID 57 (G): N 109.741 109.741 110.034 -0.293 RESID 57 (G): C 174.914 174.914 174.958 -0.044 RESID 57 (G): CA 45.570 45.570 45.071 0.499 RESID 57 (G): H 8.584 8.584 8.181 0.403 RESID 58 (G): N 108.896 108.896 108.245 0.651 RESID 58 (G): C 174.748 174.748 173.931 0.817 RESID 58 (G): CA 45.510 45.510 44.728 0.782 RESID 58 (G): H 8.370 8.370 8.131 0.239 RESID 59 (G): N 108.706 108.706 110.142 -1.436 RESID 59 (G): C 173.892 173.892 173.885 0.007 RESID 59 (G): CA 45.175 45.175 45.037 0.138 RESID 59 (G): H 8.250 8.250 7.981 0.269 RESID 60 (E): N 120.238 120.238 122.014 -1.776 RESID 60 (E): HA 4.272 4.272 4.214 0.058 RESID 60 (E): C 175.992 175.992 176.143 -0.151 RESID 60 (E): CA 56.363 56.363 56.164 0.199 RESID 60 (E): CB 30.385 30.385 30.258 0.127 RESID 60 (E): H 8.246 8.246 8.523 -0.277 RESID 61 (W): N 123.067 123.067 118.574 4.493 RESID 61 (W): HA 5.005 5.005 4.981 0.024 RESID 61 (W): CA 54.905 54.905 54.723 0.182 RESID 61 (W): CB 29.281 29.281 30.309 -1.028 RESID 61 (W): H 8.330 8.330 7.646 0.684 RESID 62 (P): HA 4.534 4.534 4.253 0.281 RESID 62 (P): C 176.634 176.634 176.918 -0.284 RESID 62 (P): CA 63.352 63.352 64.622 -1.270 RESID 62 (P): CB 32.170 32.170 32.511 -0.341 RESID 63 (N): N 118.290 118.290 114.773 3.517 RESID 63 (N): HA 4.732 4.732 4.750 -0.018 RESID 63 (N): C 174.777 174.777 173.921 0.856 RESID 63 (N): CA 53.081 53.081 52.891 0.190 RESID 63 (N): CB 38.965 38.965 39.672 -0.707 RESID 63 (N): H 8.446 8.446 8.005 0.441 RESID 64 (L): N 123.853 123.853 120.135 3.718 RESID 64 (L): HA 4.695 4.695 4.178 0.517 RESID 64 (L): CA 53.262 53.262 54.559 -1.297 RESID 64 (L): CB 42.119 42.119 41.255 0.864 RESID 64 (L): H 8.197 8.197 8.180 0.017 RESID 65 (P): HA 4.495 4.495 4.444 0.051 RESID 65 (P): C 177.023 177.023 176.059 0.964 RESID 65 (P): CA 63.232 63.232 62.835 0.397 RESID 65 (P): CB 31.994 31.994 31.832 0.162 RESID 66 (S): N 116.096 116.096 115.109 0.987 RESID 66 (S): HA 4.471 4.471 4.264 0.207 RESID 66 (S): C 174.769 174.769 175.408 -0.639 RESID 66 (S): CA 58.393 58.393 57.730 0.663 RESID 66 (S): CB 63.882 63.882 63.804 0.078 RESID 66 (S): H 8.434 8.434 7.349 1.085 RESID 67 (R): N 123.537 123.537 125.484 -1.947 RESID 67 (R): HA 4.457 4.457 4.408 0.049 RESID 67 (R): C 175.819 175.819 176.895 -1.076 RESID 67 (R): CA 56.099 56.099 55.657 0.441 RESID 67 (R): CB 30.879 30.879 29.852 1.028 RESID 67 (R): H 8.476 8.476 8.559 -0.083 N HA C CA CB H RESID 3 (A): -1.410 -0.059 -0.318 0.767 -0.437 0.140 RESID 4 (L): 2.803 0.052 0.009 -1.219 1.469 -0.296 RESID 5 (D): 0.070 -0.273 0.537 -0.184 -0.763 0.135 RESID 6 (F): 4.486 0.352 1.247 -0.091 -0.312 0.661 RESID 7 (T): 2.921 0.221 1.925 3.289 -0.621 1.933 RESID 8 (S): 2.398 0.015 0.221 1.466 -0.181 0.819 RESID 9 (C): -4.383 0.151 -1.957 -0.864 16.882 0.380 RESID 10 (A): -1.101 -0.013 0.706 1.334 0.841 -0.785 RESID 11 (R): -2.123 0.328 -0.382 -1.031 0.689 0.978 RESID 12 (M): -1.568 -0.411 -0.966 1.622 -0.321 0.119 RESID 13 (N): 2.480 0.268 0.016 0.604 0.809 1.012 RESID 14 (D): 2.859 0.179 0.844 0.211 -1.468 0.023 RESID 15 (G): 0.679 ----- -0.833 0.122 ----- 0.569 RESID 16 (A): 1.233 0.151 2.064 0.525 -0.491 0.392 RESID 17 (L): 0.179 0.132 0.272 0.274 0.379 0.470 RESID 18 (G): 1.164 ----- -0.048 0.664 ----- -0.240 RESID 19 (A): -3.667 0.154 1.239 1.044 -0.171 0.068 RESID 20 (K): 0.563 -0.186 0.739 0.867 0.688 0.020 RESID 21 (V): 2.139 0.225 1.348 -0.526 0.789 0.545 RESID 22 (A): 1.562 0.258 -1.374 -0.756 0.807 0.250 RESID 23 (Q): -1.332 -0.003 0.226 0.907 0.181 -0.270 RESID 24 (A): -2.897 0.159 0.982 0.463 0.066 -0.370 RESID 25 (A): 1.453 0.144 1.310 -0.057 -0.078 -0.012 RESID 26 (C): 0.114 0.523 -1.056 -6.270 10.445 0.654 RESID 27 (I): -0.365 -0.248 0.515 1.143 0.457 -0.140 RESID 28 (S): -1.376 0.186 0.023 0.721 -0.293 -0.312 RESID 29 (S): -0.837 -0.206 1.466 -0.054 0.386 0.561 RESID 30 (C): -1.342 0.243 0.254 -3.947 10.257 0.533 RESID 31 (K): 3.449 0.289 1.922 0.544 -0.144 0.553 RESID 32 (F): 2.808 0.243 -0.158 -0.148 -0.002 -0.024 RESID 33 (Q): 0.255 0.079 -1.767 0.336 0.965 -0.146 RESID 34 (N): -2.750 0.098 0.785 0.685 -0.087 0.233 RESID 35 (C): -0.085 0.645 -1.705 -2.454 17.056 0.187 RESID 36 (G): -2.516 ----- -0.928 -0.405 ----- -0.637 RESID 37 (T): 0.544 0.023 -1.003 -0.233 -2.012 0.002 RESID 38 (G): -0.189 ----- -1.096 1.470 ----- -0.293 RESID 39 (H): -3.679 0.019 -0.780 1.093 -0.265 -0.353 RESID 40 (C): -1.082 0.415 0.555 -5.321 14.594 0.203 RESID 41 (E): -3.577 0.003 -0.694 0.146 0.240 0.288 RESID 42 (R): -2.539 -0.147 0.099 -0.084 -0.649 0.311 RESID 43 (R): -0.220 0.223 0.841 -0.229 0.299 -0.652 RESID 44 (G): 3.553 ----- 0.587 1.842 ----- 0.328 RESID 45 (G): -0.655 ----- -0.981 -0.268 ----- 0.008 RESID 46 (R): -0.505 -0.036 ----- 0.886 1.540 0.119 RESID 47 (P): ----- -0.049 0.774 0.382 1.003 ----- RESID 48 (T): 4.469 -0.015 -1.603 2.708 -0.564 0.609 RESID 49 (C): 1.011 0.381 -2.215 -2.681 10.376 -0.186 RESID 50 (V): 4.782 -0.369 1.553 1.715 -0.499 0.139 RESID 51 (C): -1.505 0.707 0.389 -5.550 9.532 0.005 RESID 52 (S): -2.060 0.039 -0.838 0.513 -1.314 -0.297 RESID 53 (R): -2.383 0.056 2.335 0.447 0.023 -0.044 RESID 54 (C): 3.901 0.372 -0.966 -1.815 13.666 0.660 RESID 55 (G): 1.371 ----- -0.544 0.214 ----- -0.137 RESID 56 (N): -3.727 0.079 0.296 0.343 0.982 0.585 RESID 57 (G): -0.293 ----- -0.044 0.499 ----- 0.403 RESID 58 (G): 0.651 ----- 0.817 0.782 ----- 0.239 RESID 59 (G): -1.436 ----- 0.007 0.138 ----- 0.269 RESID 60 (E): -1.776 0.058 -0.151 0.199 0.127 -0.277 RESID 61 (W): 4.493 0.024 ----- 0.182 -1.028 0.684 RESID 62 (P): ----- 0.281 -0.284 -1.270 -0.341 ----- RESID 63 (N): 3.517 -0.018 0.856 0.190 -0.707 0.441 RESID 64 (L): 3.718 0.517 ----- -1.297 0.864 0.017 RESID 65 (P): ----- 0.051 0.964 0.397 0.162 ----- RESID 66 (S): 0.987 0.207 -0.639 0.663 0.078 1.085 RESID 67 (R): -1.947 0.049 -1.076 0.441 1.028 -0.083 DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 63 Average Difference: -0.121 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 76 Average Difference: -0.137 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 63 Average Difference: -0.070 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.668 ppm Count: 66 Average Difference: 0.058 +/- 1.679 ppm DATA CS_STAT_INFO CB RMS: 5.032 ppm Count: 56 Average Difference: -1.907 +/- 4.699 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 63 Average Difference: -0.195 +/- 0.461 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 116.664 -0.716 RESID 2 (S): HA 4.612 4.612 4.567 0.045 RESID 2 (S): C 173.852 173.852 174.606 -0.754 RESID 2 (S): CA 58.197 58.197 58.266 -0.069 RESID 2 (S): CB 64.529 64.529 64.290 0.239 RESID 2 (S): H 8.666 8.666 8.272 0.394 RESID 3 (A): N 126.294 126.294 125.397 0.897 RESID 3 (A): HA 4.442 4.442 4.609 -0.167 RESID 3 (A): C 176.714 176.714 178.183 -1.469 RESID 3 (A): CA 52.473 52.473 51.627 0.846 RESID 3 (A): CB 19.661 19.661 19.177 0.484 RESID 3 (A): H 8.433 8.433 7.736 0.697 RESID 4 (L): N 121.327 121.327 119.708 1.619 RESID 4 (L): HA 4.567 4.567 4.454 0.113 RESID 4 (L): C 176.271 176.271 176.482 -0.211 RESID 4 (L): CA 54.564 54.564 55.332 -0.768 RESID 4 (L): CB 43.766 43.766 42.489 1.277 RESID 4 (L): H 8.165 8.165 8.359 -0.194 RESID 5 (D): N 119.103 119.103 118.545 0.558 RESID 5 (D): HA 4.621 4.621 4.726 -0.105 RESID 5 (D): C 176.301 176.301 175.602 0.699 RESID 5 (D): CA 53.098 53.098 53.382 -0.284 RESID 5 (D): CB 42.169 42.169 42.174 -0.005 RESID 5 (D): H 8.097 8.097 7.671 0.426 RESID 6 (F): N 123.716 123.716 118.715 5.001 RESID 6 (F): HA 5.139 5.139 4.659 0.480 RESID 6 (F): C 176.266 176.266 174.664 1.602 RESID 6 (F): CA 57.768 57.768 57.496 0.272 RESID 6 (F): CB 39.425 39.425 39.657 -0.232 RESID 6 (F): H 8.841 8.841 8.397 0.444 RESID 7 (T): N 114.338 114.338 111.771 2.567 RESID 7 (T): HA 4.590 4.590 4.324 0.266 RESID 7 (T): C 177.294 177.294 175.474 1.820 RESID 7 (T): CA 63.423 63.423 60.676 2.747 RESID 7 (T): CB 70.175 70.175 71.213 -1.038 RESID 7 (T): H 8.809 8.809 6.941 1.868 RESID 8 (S): N 122.221 122.221 118.751 3.470 RESID 8 (S): HA 4.158 4.158 4.207 -0.049 RESID 8 (S): C 175.146 175.146 175.239 -0.093 RESID 8 (S): CA 62.906 62.906 61.260 1.646 RESID 8 (S): CB 62.807 62.807 63.069 -0.262 RESID 8 (S): H 9.657 9.657 8.801 0.856 RESID 9 (C): N 113.381 113.381 117.733 -4.352 RESID 9 (C): HA 4.748 4.748 4.560 0.188 RESID 9 (C): C 174.389 174.389 176.278 -1.889 RESID 9 (C): CA 57.155 57.155 58.053 -0.898 RESID 9 (C): CB 41.841 41.841 24.862 16.979 RESID 9 (C): H 8.694 8.694 8.323 0.371 RESID 10 (A): N 123.467 123.467 124.479 -1.012 RESID 10 (A): HA 3.934 3.934 3.940 -0.006 RESID 10 (A): C 179.432 179.432 178.799 0.633 RESID 10 (A): CA 56.491 56.491 55.072 1.419 RESID 10 (A): CB 19.361 19.361 18.524 0.837 RESID 10 (A): H 7.344 7.344 7.839 -0.495 RESID 11 (R): N 114.563 114.563 116.868 -2.305 RESID 11 (R): HA 4.425 4.425 4.090 0.335 RESID 11 (R): C 177.471 177.471 178.038 -0.567 RESID 11 (R): CA 56.619 56.619 57.281 -0.662 RESID 11 (R): CB 29.728 29.728 28.913 0.815 RESID 11 (R): H 9.161 9.161 8.053 1.108 RESID 12 (M): N 115.606 115.606 116.995 -1.389 RESID 12 (M): HA 3.819 3.819 4.224 -0.405 RESID 12 (M): C 175.125 175.125 176.188 -1.063 RESID 12 (M): CA 59.617 59.617 58.148 1.469 RESID 12 (M): CB 32.017 32.017 32.301 -0.284 RESID 12 (M): H 7.976 7.976 7.910 0.066 RESID 13 (N): N 117.664 117.664 115.254 2.410 RESID 13 (N): HA 5.102 5.102 4.853 0.249 RESID 13 (N): C 175.540 175.540 175.369 0.171 RESID 13 (N): CA 53.516 53.516 53.062 0.454 RESID 13 (N): CB 39.326 39.326 38.436 0.890 RESID 13 (N): H 8.714 8.714 7.804 0.910 RESID 14 (D): N 123.427 123.427 120.170 3.257 RESID 14 (D): HA 4.894 4.894 4.759 0.135 RESID 14 (D): C 176.553 176.553 175.657 0.896 RESID 14 (D): CA 53.211 53.211 52.892 0.318 RESID 14 (D): CB 39.655 39.655 41.400 -1.745 RESID 14 (D): H 8.057 8.057 7.983 0.074 RESID 15 (G): N 108.142 108.142 107.567 0.575 RESID 15 (G): C 173.718 173.718 174.319 -0.601 RESID 15 (G): CA 44.536 44.536 44.351 0.185 RESID 15 (G): H 7.833 7.833 7.296 0.537 RESID 16 (A): N 124.207 124.207 122.898 1.309 RESID 16 (A): HA 4.201 4.201 4.063 0.138 RESID 16 (A): C 181.227 181.227 179.106 2.121 RESID 16 (A): CA 55.357 55.357 54.866 0.491 RESID 16 (A): CB 18.438 18.438 18.932 -0.494 RESID 16 (A): H 8.706 8.706 8.302 0.404 RESID 17 (L): N 118.708 118.708 118.346 0.362 RESID 17 (L): HA 4.273 4.273 4.204 0.069 RESID 17 (L): C 179.193 179.193 178.818 0.375 RESID 17 (L): CA 57.614 57.614 57.057 0.557 RESID 17 (L): CB 41.410 41.410 41.023 0.387 RESID 17 (L): H 8.696 8.696 8.226 0.470 RESID 18 (G): N 107.929 107.929 107.327 0.602 RESID 18 (G): C 175.408 175.408 175.472 -0.064 RESID 18 (G): CA 47.877 47.877 47.173 0.704 RESID 18 (G): H 7.612 7.612 8.085 -0.473 RESID 19 (A): N 121.305 121.305 124.559 -3.254 RESID 19 (A): HA 4.026 4.026 3.901 0.125 RESID 19 (A): C 180.791 180.791 179.201 1.590 RESID 19 (A): CA 56.169 56.169 54.981 1.188 RESID 19 (A): CB 18.220 18.220 18.311 -0.091 RESID 19 (A): H 7.974 7.974 8.229 -0.255 RESID 20 (K): N 119.157 119.157 119.303 -0.146 RESID 20 (K): HA 4.199 4.199 4.323 -0.124 RESID 20 (K): C 179.882 179.882 178.936 0.946 RESID 20 (K): CA 59.545 59.545 58.613 0.932 RESID 20 (K): CB 32.808 32.808 32.209 0.599 RESID 20 (K): H 7.584 7.584 7.490 0.094 RESID 21 (V): N 122.484 122.484 119.689 2.795 RESID 21 (V): HA 3.800 3.800 3.650 0.150 RESID 21 (V): C 178.980 178.980 177.937 1.043 RESID 21 (V): CA 66.162 66.162 65.990 0.172 RESID 21 (V): CB 32.062 32.062 30.963 1.099 RESID 21 (V): H 8.472 8.472 8.061 0.411 RESID 22 (A): N 124.043 124.043 122.953 1.090 RESID 22 (A): HA 4.452 4.452 4.224 0.228 RESID 22 (A): C 178.351 178.351 179.762 -1.411 RESID 22 (A): CA 54.379 54.379 55.082 -0.703 RESID 22 (A): CB 19.355 19.355 18.644 0.711 RESID 22 (A): H 8.750 8.750 8.579 0.171 RESID 23 (Q): N 117.277 117.277 118.730 -1.453 RESID 23 (Q): HA 4.036 4.036 4.047 -0.011 RESID 23 (Q): C 178.377 178.377 178.121 0.256 RESID 23 (Q): CA 59.385 59.385 58.547 0.838 RESID 23 (Q): CB 28.577 28.577 28.452 0.125 RESID 23 (Q): H 7.950 7.950 8.354 -0.404 RESID 24 (A): N 119.981 119.981 122.783 -2.802 RESID 24 (A): HA 4.163 4.163 4.018 0.145 RESID 24 (A): C 180.653 180.653 179.598 1.055 RESID 24 (A): CA 55.228 55.228 54.803 0.425 RESID 24 (A): CB 18.011 18.011 17.958 0.053 RESID 24 (A): H 7.833 7.833 8.185 -0.352 RESID 25 (A): N 122.799 122.799 121.220 1.579 RESID 25 (A): HA 4.227 4.227 4.040 0.187 RESID 25 (A): C 180.617 180.617 178.948 1.669 RESID 25 (A): CA 55.126 55.126 55.212 -0.086 RESID 25 (A): CB 18.105 18.105 18.100 0.005 RESID 25 (A): H 8.459 8.459 8.466 -0.007 RESID 26 (C): N 118.932 118.932 118.922 0.010 RESID 26 (C): HA 4.713 4.713 4.200 0.513 RESID 26 (C): C 175.945 175.945 177.070 -1.125 RESID 26 (C): CA 55.572 55.572 61.936 -6.364 RESID 26 (C): CB 36.331 36.331 25.859 10.472 RESID 26 (C): H 8.691 8.691 8.027 0.664 RESID 27 (I): N 120.719 120.719 121.063 -0.344 RESID 27 (I): HA 3.333 3.333 3.542 -0.209 RESID 27 (I): C 178.580 178.580 178.181 0.399 RESID 27 (I): CA 67.141 67.141 66.077 1.064 RESID 27 (I): CB 37.993 37.993 37.604 0.389 RESID 27 (I): H 8.617 8.617 8.694 -0.077 RESID 28 (S): N 113.943 113.943 115.852 -1.909 RESID 28 (S): HA 4.024 4.024 4.121 -0.097 RESID 28 (S): C 176.950 176.950 177.192 -0.242 RESID 28 (S): CA 62.789 62.789 62.373 0.416 RESID 28 (S): CB 62.250 62.250 62.559 -0.309 RESID 28 (S): H 7.979 7.979 8.114 -0.135 RESID 29 (S): N 117.700 117.700 119.457 -1.757 RESID 29 (S): HA 4.368 4.368 4.253 0.115 RESID 29 (S): C 178.416 178.416 176.837 1.579 RESID 29 (S): CA 61.091 61.091 61.927 -0.836 RESID 29 (S): CB 63.329 63.329 62.896 0.433 RESID 29 (S): H 8.398 8.398 7.842 0.556 RESID 30 (C): N 120.023 120.023 121.591 -1.568 RESID 30 (C): HA 4.446 4.446 4.219 0.227 RESID 30 (C): C 177.681 177.681 177.326 0.355 RESID 30 (C): CA 58.035 58.035 62.126 -4.091 RESID 30 (C): CB 36.392 36.392 26.125 10.267 RESID 30 (C): H 8.847 8.847 8.311 0.536 RESID 31 (K): N 124.288 124.288 120.572 3.716 RESID 31 (K): HA 4.538 4.538 4.289 0.249 RESID 31 (K): C 181.518 181.518 179.721 1.797 RESID 31 (K): CA 59.789 59.789 59.251 0.538 RESID 31 (K): CB 31.860 31.860 32.164 -0.305 RESID 31 (K): H 8.640 8.640 8.218 0.422 RESID 32 (F): N 121.183 121.183 120.715 0.468 RESID 32 (F): HA 4.513 4.513 4.246 0.267 RESID 32 (F): C 176.834 176.834 176.349 0.485 RESID 32 (F): CA 60.721 60.721 61.121 -0.400 RESID 32 (F): CB 38.682 38.682 39.443 -0.761 RESID 32 (F): H 8.033 8.033 8.425 -0.392 RESID 33 (Q): N 116.602 116.602 115.939 0.663 RESID 33 (Q): HA 4.450 4.450 4.345 0.105 RESID 33 (Q): C 174.236 174.236 175.763 -1.527 RESID 33 (Q): CA 55.176 55.176 54.690 0.486 RESID 33 (Q): CB 29.401 29.401 28.717 0.684 RESID 33 (Q): H 7.482 7.482 7.598 -0.116 RESID 34 (N): N 113.176 113.176 116.788 -3.612 RESID 34 (N): HA 4.441 4.441 4.377 0.064 RESID 34 (N): C 174.477 174.477 173.130 1.347 RESID 34 (N): CA 54.625 54.625 53.743 0.882 RESID 34 (N): CB 36.774 36.774 36.859 -0.085 RESID 34 (N): H 8.053 8.053 7.859 0.194 RESID 35 (C): N 115.883 115.883 115.936 -0.053 RESID 35 (C): HA 5.286 5.286 5.041 0.245 RESID 35 (C): C 174.469 174.469 176.301 -1.832 RESID 35 (C): CA 55.882 55.882 57.801 -1.919 RESID 35 (C): CB 46.807 46.807 30.069 16.738 RESID 35 (C): H 8.207 8.207 8.169 0.038 RESID 36 (G): N 109.186 109.186 112.154 -2.968 RESID 36 (G): C 173.089 173.089 174.387 -1.298 RESID 36 (G): CA 46.750 46.750 47.072 -0.322 RESID 36 (G): H 8.323 8.323 9.176 -0.853 RESID 37 (T): N 111.632 111.632 113.225 -1.593 RESID 37 (T): HA 4.488 4.488 4.575 -0.087 RESID 37 (T): C 171.669 171.669 172.461 -0.792 RESID 37 (T): CA 60.637 60.637 61.177 -0.540 RESID 37 (T): CB 68.679 68.679 70.342 -1.663 RESID 37 (T): H 7.840 7.840 8.151 -0.311 RESID 38 (G): N 107.766 107.766 109.242 -1.476 RESID 38 (G): C 171.421 171.421 172.429 -1.008 RESID 38 (G): CA 46.735 46.735 45.221 1.514 RESID 38 (G): H 7.900 7.900 8.332 -0.432 RESID 39 (H): N 114.736 114.736 119.313 -4.577 RESID 39 (H): HA 4.984 4.984 4.986 -0.002 RESID 39 (H): C 172.300 172.300 173.212 -0.912 RESID 39 (H): CA 55.280 55.280 54.051 1.229 RESID 39 (H): CB 32.062 32.062 32.337 -0.275 RESID 39 (H): H 8.556 8.556 8.868 -0.312 RESID 40 (C): N 120.829 120.829 121.579 -0.750 RESID 40 (C): HA 5.548 5.548 5.051 0.497 RESID 40 (C): C 175.262 175.262 174.844 0.418 RESID 40 (C): CA 53.750 53.750 59.123 -5.373 RESID 40 (C): CB 40.792 40.792 26.320 14.472 RESID 40 (C): H 9.171 9.171 8.892 0.279 RESID 41 (E): N 121.498 121.498 124.740 -3.242 RESID 41 (E): HA 4.736 4.736 4.732 0.004 RESID 41 (E): C 174.513 174.513 175.208 -0.695 RESID 41 (E): CA 55.025 55.025 54.421 0.604 RESID 41 (E): CB 34.294 34.294 34.256 0.038 RESID 41 (E): H 9.526 9.526 9.173 0.353 RESID 42 (R): N 123.685 123.685 125.481 -1.796 RESID 42 (R): HA 4.695 4.695 4.681 0.014 RESID 42 (R): C 175.923 175.923 175.948 -0.025 RESID 42 (R): CA 56.011 56.011 56.317 -0.306 RESID 42 (R): CB 30.394 30.394 30.813 -0.419 RESID 42 (R): H 9.092 9.092 8.692 0.400 RESID 43 (R): N 124.944 124.944 126.246 -1.302 RESID 43 (R): HA 4.756 4.756 4.540 0.216 RESID 43 (R): C 177.302 177.302 176.505 0.797 RESID 43 (R): CA 55.066 55.066 54.018 1.048 RESID 43 (R): CB 31.982 31.982 29.983 1.998 RESID 43 (R): H 8.327 8.327 8.927 -0.600 RESID 44 (G): N 118.484 118.484 115.113 3.371 RESID 44 (G): C 175.739 175.739 174.609 1.130 RESID 44 (G): CA 47.205 47.205 45.478 1.727 RESID 44 (G): H 9.479 9.479 9.054 0.425 RESID 45 (G): N 104.870 104.870 105.949 -1.079 RESID 45 (G): C 173.882 173.882 174.988 -1.106 RESID 45 (G): CA 44.950 44.950 45.162 -0.212 RESID 45 (G): H 8.602 8.602 8.596 0.006 RESID 46 (R): N 120.611 120.611 121.966 -1.355 RESID 46 (R): HA 4.951 4.951 4.928 0.023 RESID 46 (R): CA 53.238 53.238 52.450 0.788 RESID 46 (R): CB 31.845 31.845 29.650 2.195 RESID 46 (R): H 7.794 7.794 7.641 0.153 RESID 47 (P): HA 4.485 4.485 4.446 0.039 RESID 47 (P): C 176.600 176.600 175.869 0.731 RESID 47 (P): CA 63.355 63.355 63.234 0.121 RESID 47 (P): CB 32.165 32.165 31.661 0.504 RESID 48 (T): N 125.296 125.296 120.591 4.705 RESID 48 (T): HA 4.546 4.546 4.525 0.021 RESID 48 (T): C 171.198 171.198 172.817 -1.619 RESID 48 (T): CA 63.415 63.415 61.010 2.405 RESID 48 (T): CB 71.932 71.932 72.592 -0.660 RESID 48 (T): H 9.526 9.526 8.996 0.530 RESID 49 (C): N 126.782 126.782 125.622 1.160 RESID 49 (C): HA 4.969 4.969 4.553 0.416 RESID 49 (C): C 172.343 172.343 174.704 -2.361 RESID 49 (C): CA 54.970 54.970 57.718 -2.748 RESID 49 (C): CB 36.652 36.652 26.451 10.201 RESID 49 (C): H 8.551 8.551 8.717 -0.166 RESID 50 (V): N 131.341 131.341 127.032 4.309 RESID 50 (V): HA 4.204 4.204 4.514 -0.310 RESID 50 (V): C 175.783 175.783 174.024 1.759 RESID 50 (V): CA 61.364 61.364 59.952 1.412 RESID 50 (V): CB 32.850 32.850 32.912 -0.062 RESID 50 (V): H 8.834 8.834 8.589 0.245 RESID 51 (C): N 124.963 124.963 126.191 -1.228 RESID 51 (C): HA 5.551 5.551 5.090 0.461 RESID 51 (C): C 175.266 175.266 174.870 0.396 RESID 51 (C): CA 53.045 53.045 58.002 -4.957 RESID 51 (C): CB 37.991 37.991 29.534 8.457 RESID 51 (C): H 8.707 8.707 8.697 0.010 RESID 52 (S): N 115.877 115.877 117.804 -1.927 RESID 52 (S): HA 4.754 4.754 4.715 0.039 RESID 52 (S): C 172.533 172.533 173.554 -1.021 RESID 52 (S): CA 57.703 57.703 57.322 0.381 RESID 52 (S): CB 64.838 64.838 66.098 -1.260 RESID 52 (S): H 8.616 8.616 9.114 -0.498 RESID 53 (R): N 116.612 116.612 118.119 -1.507 RESID 53 (R): HA 4.016 4.016 3.922 0.094 RESID 53 (R): C 177.808 177.808 175.151 2.657 RESID 53 (R): CA 57.008 57.008 56.689 0.319 RESID 53 (R): CB 27.539 27.539 27.937 -0.398 RESID 53 (R): H 8.847 8.847 8.766 0.081 RESID 54 (C): N 119.474 119.474 116.629 2.845 RESID 54 (C): HA 4.999 4.999 5.161 -0.162 RESID 54 (C): C 175.666 175.666 176.987 -1.321 RESID 54 (C): CA 56.833 56.833 58.559 -1.726 RESID 54 (C): CB 43.446 43.446 30.178 13.268 RESID 54 (C): H 8.785 8.785 8.322 0.463 RESID 55 (G): N 110.933 110.933 111.490 -0.557 RESID 55 (G): C 174.020 174.020 173.960 0.060 RESID 55 (G): CA 45.636 45.636 45.148 0.488 RESID 55 (G): H 8.615 8.615 8.820 -0.205 RESID 56 (N): N 118.995 118.995 120.440 -1.445 RESID 56 (N): HA 4.803 4.803 4.570 0.233 RESID 56 (N): C 176.160 176.160 175.833 0.327 RESID 56 (N): CA 53.236 53.236 53.249 -0.014 RESID 56 (N): CB 38.960 38.960 39.094 -0.134 RESID 56 (N): H 8.587 8.587 7.878 0.709 RESID 57 (G): N 109.741 109.741 106.725 3.016 RESID 57 (G): C 174.914 174.914 174.159 0.755 RESID 57 (G): CA 45.570 45.570 44.960 0.610 RESID 57 (G): H 8.584 8.584 8.298 0.286 RESID 58 (G): N 108.896 108.896 110.392 -1.496 RESID 58 (G): C 174.748 174.748 174.888 -0.140 RESID 58 (G): CA 45.510 45.510 45.232 0.278 RESID 58 (G): H 8.370 8.370 8.604 -0.234 RESID 59 (G): N 108.706 108.706 108.534 0.172 RESID 59 (G): C 173.892 173.892 172.743 1.149 RESID 59 (G): CA 45.175 45.175 44.328 0.847 RESID 59 (G): H 8.250 8.250 7.742 0.508 RESID 60 (E): N 120.238 120.238 119.021 1.217 RESID 60 (E): HA 4.272 4.272 4.023 0.249 RESID 60 (E): C 175.992 175.992 175.644 0.348 RESID 60 (E): CA 56.363 56.363 56.084 0.279 RESID 60 (E): CB 30.385 30.385 30.171 0.214 RESID 60 (E): H 8.246 8.246 7.839 0.407 RESID 61 (W): N 123.067 123.067 124.109 -1.042 RESID 61 (W): HA 5.005 5.005 4.977 0.028 RESID 61 (W): CA 54.905 54.905 54.890 0.015 RESID 61 (W): CB 29.281 29.281 30.104 -0.823 RESID 61 (W): H 8.330 8.330 8.319 0.011 RESID 62 (P): HA 4.534 4.534 4.459 0.075 RESID 62 (P): C 176.634 176.634 176.201 0.433 RESID 62 (P): CA 63.352 63.352 62.781 0.571 RESID 62 (P): CB 32.170 32.170 30.321 1.849 RESID 63 (N): N 118.290 118.290 120.157 -1.867 RESID 63 (N): HA 4.732 4.732 4.362 0.370 RESID 63 (N): C 174.777 174.777 174.489 0.288 RESID 63 (N): CA 53.081 53.081 53.427 -0.346 RESID 63 (N): CB 38.965 38.965 38.174 0.791 RESID 63 (N): H 8.446 8.446 8.378 0.068 RESID 64 (L): N 123.853 123.853 115.672 8.181 RESID 64 (L): HA 4.695 4.695 4.263 0.432 RESID 64 (L): CA 53.262 53.262 54.563 -1.301 RESID 64 (L): CB 42.119 42.119 41.605 0.514 RESID 64 (L): H 8.197 8.197 7.825 0.372 RESID 65 (P): HA 4.495 4.495 4.581 -0.086 RESID 65 (P): C 177.023 177.023 175.783 1.240 RESID 65 (P): CA 63.232 63.232 62.902 0.330 RESID 65 (P): CB 31.994 31.994 31.208 0.786 RESID 66 (S): N 116.096 116.096 116.857 -0.761 RESID 66 (S): HA 4.471 4.471 4.731 -0.260 RESID 66 (S): C 174.769 174.769 173.120 1.649 RESID 66 (S): CA 58.393 58.393 58.006 0.387 RESID 66 (S): CB 63.882 63.882 65.649 -1.767 RESID 66 (S): H 8.434 8.434 8.061 0.373 RESID 67 (R): N 123.537 123.537 121.846 1.691 RESID 67 (R): HA 4.457 4.457 4.804 -0.347 RESID 67 (R): C 175.819 175.819 175.315 0.504 RESID 67 (R): CA 56.099 56.099 55.568 0.531 RESID 67 (R): CB 30.879 30.879 31.146 -0.267 RESID 67 (R): H 8.476 8.476 8.544 -0.068 N HA C CA CB H RESID 3 (A): 0.897 -0.167 -1.469 0.846 0.484 0.697 RESID 4 (L): 1.619 0.113 -0.211 -0.768 1.277 -0.194 RESID 5 (D): 0.558 -0.105 0.699 -0.284 -0.005 0.426 RESID 6 (F): 5.001 0.480 1.602 0.272 -0.232 0.444 RESID 7 (T): 2.567 0.266 1.820 2.747 -1.038 1.868 RESID 8 (S): 3.470 -0.049 -0.093 1.646 -0.262 0.856 RESID 9 (C): -4.352 0.188 -1.889 -0.898 16.979 0.371 RESID 10 (A): -1.012 -0.006 0.633 1.419 0.837 -0.495 RESID 11 (R): -2.305 0.335 -0.567 -0.662 0.815 1.108 RESID 12 (M): -1.389 -0.405 -1.063 1.469 -0.284 0.066 RESID 13 (N): 2.410 0.249 0.171 0.454 0.890 0.910 RESID 14 (D): 3.257 0.135 0.896 0.318 -1.745 0.074 RESID 15 (G): 0.575 ----- -0.601 0.185 ----- 0.537 RESID 16 (A): 1.309 0.138 2.121 0.491 -0.494 0.404 RESID 17 (L): 0.362 0.069 0.375 0.557 0.387 0.470 RESID 18 (G): 0.602 ----- -0.064 0.704 ----- -0.473 RESID 19 (A): -3.254 0.125 1.590 1.188 -0.091 -0.255 RESID 20 (K): -0.146 -0.124 0.946 0.932 0.599 0.094 RESID 21 (V): 2.795 0.150 1.043 0.172 1.099 0.411 RESID 22 (A): 1.090 0.228 -1.411 -0.703 0.711 0.171 RESID 23 (Q): -1.453 -0.011 0.256 0.838 0.125 -0.404 RESID 24 (A): -2.802 0.145 1.055 0.425 0.053 -0.352 RESID 25 (A): 1.579 0.187 1.669 -0.086 0.005 -0.007 RESID 26 (C): 0.010 0.513 -1.125 -6.364 10.472 0.664 RESID 27 (I): -0.344 -0.209 0.399 1.064 0.389 -0.077 RESID 28 (S): -1.909 -0.097 -0.242 0.416 -0.309 -0.135 RESID 29 (S): -1.757 0.115 1.579 -0.836 0.433 0.556 RESID 30 (C): -1.568 0.227 0.355 -4.091 10.267 0.536 RESID 31 (K): 3.716 0.249 1.797 0.538 -0.305 0.422 RESID 32 (F): 0.468 0.267 0.485 -0.400 -0.761 -0.392 RESID 33 (Q): 0.663 0.105 -1.527 0.486 0.684 -0.116 RESID 34 (N): -3.612 0.064 1.347 0.882 -0.085 0.194 RESID 35 (C): -0.053 0.245 -1.832 -1.919 16.738 0.038 RESID 36 (G): -2.968 ----- -1.298 -0.322 ----- -0.853 RESID 37 (T): -1.593 -0.087 -0.792 -0.540 -1.663 -0.311 RESID 38 (G): -1.476 ----- -1.008 1.514 ----- -0.432 RESID 39 (H): -4.577 -0.002 -0.912 1.229 -0.275 -0.312 RESID 40 (C): -0.750 0.497 0.418 -5.373 14.472 0.279 RESID 41 (E): -3.242 0.004 -0.695 0.604 0.038 0.353 RESID 42 (R): -1.796 0.014 -0.025 -0.306 -0.419 0.400 RESID 43 (R): -1.302 0.216 0.797 1.048 1.998 -0.600 RESID 44 (G): 3.371 ----- 1.130 1.727 ----- 0.425 RESID 45 (G): -1.079 ----- -1.106 -0.212 ----- 0.006 RESID 46 (R): -1.355 0.023 ----- 0.788 2.195 0.153 RESID 47 (P): ----- 0.039 0.731 0.121 0.504 ----- RESID 48 (T): 4.705 0.021 -1.619 2.405 -0.660 0.530 RESID 49 (C): 1.160 0.416 -2.361 -2.748 10.201 -0.166 RESID 50 (V): 4.309 -0.310 1.759 1.412 -0.062 0.245 RESID 51 (C): -1.228 0.461 0.396 -4.957 8.457 0.010 RESID 52 (S): -1.927 0.039 -1.021 0.381 -1.260 -0.498 RESID 53 (R): -1.507 0.094 2.657 0.319 -0.398 0.081 RESID 54 (C): 2.845 -0.162 -1.321 -1.726 13.268 0.463 RESID 55 (G): -0.557 ----- 0.060 0.488 ----- -0.205 RESID 56 (N): -1.445 0.233 0.327 -0.014 -0.134 0.709 RESID 57 (G): 3.016 ----- 0.755 0.610 ----- 0.286 RESID 58 (G): -1.496 ----- -0.140 0.278 ----- -0.234 RESID 59 (G): 0.172 ----- 1.149 0.847 ----- 0.508 RESID 60 (E): 1.217 0.249 0.348 0.279 0.214 0.407 RESID 61 (W): -1.042 0.028 ----- 0.015 -0.823 0.011 RESID 62 (P): ----- 0.075 0.433 0.571 1.849 ----- RESID 63 (N): -1.867 0.370 0.288 -0.346 0.791 0.068 RESID 64 (L): 8.181 0.432 ----- -1.301 0.514 0.372 RESID 65 (P): ----- -0.086 1.240 0.330 0.786 ----- RESID 66 (S): -0.761 -0.260 1.649 0.387 -1.767 0.373 RESID 67 (R): 1.691 -0.347 0.504 0.531 -0.267 -0.068 DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 63 Average Difference: -0.079 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 76 Average Difference: -0.134 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 63 Average Difference: -0.164 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.615 ppm Count: 66 Average Difference: 0.015 +/- 1.627 ppm DATA CS_STAT_INFO CB RMS: 4.964 ppm Count: 56 Average Difference: -1.883 +/- 4.635 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 63 Average Difference: -0.172 +/- 0.459 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 116.902 -0.954 RESID 2 (S): HA 4.612 4.612 4.856 -0.244 RESID 2 (S): C 173.852 173.852 173.873 -0.021 RESID 2 (S): CA 58.197 58.197 57.946 0.251 RESID 2 (S): CB 64.529 64.529 63.068 1.461 RESID 2 (S): H 8.666 8.666 8.438 0.228 RESID 3 (A): N 126.294 126.294 128.425 -2.131 RESID 3 (A): HA 4.442 4.442 4.582 -0.140 RESID 3 (A): C 176.714 176.714 177.043 -0.329 RESID 3 (A): CA 52.473 52.473 51.826 0.647 RESID 3 (A): CB 19.661 19.661 20.044 -0.383 RESID 3 (A): H 8.433 8.433 8.250 0.183 RESID 4 (L): N 121.327 121.327 119.522 1.805 RESID 4 (L): HA 4.567 4.567 4.597 -0.030 RESID 4 (L): C 176.271 176.271 176.412 -0.141 RESID 4 (L): CA 54.564 54.564 56.570 -2.006 RESID 4 (L): CB 43.766 43.766 41.978 1.788 RESID 4 (L): H 8.165 8.165 8.719 -0.554 RESID 5 (D): N 119.103 119.103 117.765 1.338 RESID 5 (D): HA 4.621 4.621 4.822 -0.201 RESID 5 (D): C 176.301 176.301 175.409 0.892 RESID 5 (D): CA 53.098 53.098 53.039 0.059 RESID 5 (D): CB 42.169 42.169 42.969 -0.800 RESID 5 (D): H 8.097 8.097 7.737 0.360 RESID 6 (F): N 123.716 123.716 117.628 6.088 RESID 6 (F): HA 5.139 5.139 4.693 0.446 RESID 6 (F): C 176.266 176.266 174.630 1.636 RESID 6 (F): CA 57.768 57.768 57.852 -0.084 RESID 6 (F): CB 39.425 39.425 39.531 -0.106 RESID 6 (F): H 8.841 8.841 8.210 0.631 RESID 7 (T): N 114.338 114.338 109.886 4.452 RESID 7 (T): HA 4.590 4.590 4.389 0.201 RESID 7 (T): C 177.294 177.294 175.517 1.777 RESID 7 (T): CA 63.423 63.423 60.024 3.399 RESID 7 (T): CB 70.175 70.175 70.944 -0.769 RESID 7 (T): H 8.809 8.809 6.906 1.903 RESID 8 (S): N 122.221 122.221 116.981 5.240 RESID 8 (S): HA 4.158 4.158 4.197 -0.038 RESID 8 (S): C 175.146 175.146 175.049 0.097 RESID 8 (S): CA 62.906 62.906 60.596 2.310 RESID 8 (S): CB 62.807 62.807 62.995 -0.188 RESID 8 (S): H 9.657 9.657 8.714 0.943 RESID 9 (C): N 113.381 113.381 118.953 -5.572 RESID 9 (C): HA 4.748 4.748 4.664 0.084 RESID 9 (C): C 174.389 174.389 176.309 -1.920 RESID 9 (C): CA 57.155 57.155 57.787 -0.632 RESID 9 (C): CB 41.841 41.841 24.816 17.025 RESID 9 (C): H 8.694 8.694 8.385 0.309 RESID 10 (A): N 123.467 123.467 124.652 -1.185 RESID 10 (A): HA 3.934 3.934 3.942 -0.008 RESID 10 (A): C 179.432 179.432 178.811 0.621 RESID 10 (A): CA 56.491 56.491 55.176 1.315 RESID 10 (A): CB 19.361 19.361 18.574 0.787 RESID 10 (A): H 7.344 7.344 7.668 -0.324 RESID 11 (R): N 114.563 114.563 117.710 -3.147 RESID 11 (R): HA 4.425 4.425 4.091 0.334 RESID 11 (R): C 177.471 177.471 178.142 -0.671 RESID 11 (R): CA 56.619 56.619 57.575 -0.956 RESID 11 (R): CB 29.728 29.728 28.881 0.847 RESID 11 (R): H 9.161 9.161 8.319 0.842 RESID 12 (M): N 115.606 115.606 116.261 -0.655 RESID 12 (M): HA 3.819 3.819 4.310 -0.491 RESID 12 (M): C 175.125 175.125 176.009 -0.884 RESID 12 (M): CA 59.617 59.617 57.894 1.723 RESID 12 (M): CB 32.017 32.017 32.190 -0.173 RESID 12 (M): H 7.976 7.976 7.823 0.153 RESID 13 (N): N 117.664 117.664 116.620 1.044 RESID 13 (N): HA 5.102 5.102 4.950 0.152 RESID 13 (N): C 175.540 175.540 175.003 0.537 RESID 13 (N): CA 53.516 53.516 53.797 -0.282 RESID 13 (N): CB 39.326 39.326 38.994 0.332 RESID 13 (N): H 8.714 8.714 7.806 0.908 RESID 14 (D): N 123.427 123.427 120.160 3.267 RESID 14 (D): HA 4.894 4.894 4.773 0.121 RESID 14 (D): C 176.553 176.553 175.624 0.929 RESID 14 (D): CA 53.211 53.211 52.959 0.252 RESID 14 (D): CB 39.655 39.655 41.616 -1.961 RESID 14 (D): H 8.057 8.057 7.895 0.162 RESID 15 (G): N 108.142 108.142 107.616 0.526 RESID 15 (G): C 173.718 173.718 174.379 -0.661 RESID 15 (G): CA 44.536 44.536 44.276 0.260 RESID 15 (G): H 7.833 7.833 7.275 0.558 RESID 16 (A): N 124.207 124.207 123.081 1.126 RESID 16 (A): HA 4.201 4.201 4.032 0.169 RESID 16 (A): C 181.227 181.227 179.046 2.181 RESID 16 (A): CA 55.357 55.357 55.040 0.317 RESID 16 (A): CB 18.438 18.438 18.916 -0.478 RESID 16 (A): H 8.706 8.706 8.307 0.399 RESID 17 (L): N 118.708 118.708 118.295 0.413 RESID 17 (L): HA 4.273 4.273 4.184 0.089 RESID 17 (L): C 179.193 179.193 178.913 0.280 RESID 17 (L): CA 57.614 57.614 57.093 0.521 RESID 17 (L): CB 41.410 41.410 40.917 0.493 RESID 17 (L): H 8.696 8.696 8.236 0.460 RESID 18 (G): N 107.929 107.929 107.368 0.561 RESID 18 (G): C 175.408 175.408 175.571 -0.163 RESID 18 (G): CA 47.877 47.877 47.132 0.745 RESID 18 (G): H 7.612 7.612 8.092 -0.480 RESID 19 (A): N 121.305 121.305 124.357 -3.052 RESID 19 (A): HA 4.026 4.026 3.905 0.120 RESID 19 (A): C 180.791 180.791 179.300 1.491 RESID 19 (A): CA 56.169 56.169 54.987 1.182 RESID 19 (A): CB 18.220 18.220 18.331 -0.111 RESID 19 (A): H 7.974 7.974 8.537 -0.563 RESID 20 (K): N 119.157 119.157 119.062 0.095 RESID 20 (K): HA 4.199 4.199 4.374 -0.175 RESID 20 (K): C 179.882 179.882 179.059 0.823 RESID 20 (K): CA 59.545 59.545 58.484 1.061 RESID 20 (K): CB 32.808 32.808 32.178 0.630 RESID 20 (K): H 7.584 7.584 7.488 0.096 RESID 21 (V): N 122.484 122.484 120.173 2.311 RESID 21 (V): HA 3.800 3.800 3.611 0.189 RESID 21 (V): C 178.980 178.980 177.623 1.357 RESID 21 (V): CA 66.162 66.162 66.499 -0.337 RESID 21 (V): CB 32.062 32.062 31.365 0.697 RESID 21 (V): H 8.472 8.472 7.995 0.477 RESID 22 (A): N 124.043 124.043 123.069 0.974 RESID 22 (A): HA 4.452 4.452 4.073 0.379 RESID 22 (A): C 178.351 178.351 179.672 -1.321 RESID 22 (A): CA 54.379 54.379 55.189 -0.810 RESID 22 (A): CB 19.355 19.355 18.544 0.811 RESID 22 (A): H 8.750 8.750 8.512 0.238 RESID 23 (Q): N 117.277 117.277 118.774 -1.497 RESID 23 (Q): HA 4.036 4.036 4.049 -0.013 RESID 23 (Q): C 178.377 178.377 178.164 0.213 RESID 23 (Q): CA 59.385 59.385 58.560 0.825 RESID 23 (Q): CB 28.577 28.577 28.424 0.152 RESID 23 (Q): H 7.950 7.950 8.331 -0.381 RESID 24 (A): N 119.981 119.981 123.030 -3.049 RESID 24 (A): HA 4.163 4.163 3.972 0.191 RESID 24 (A): C 180.653 180.653 179.573 1.080 RESID 24 (A): CA 55.228 55.228 55.016 0.212 RESID 24 (A): CB 18.011 18.011 18.269 -0.258 RESID 24 (A): H 7.833 7.833 8.017 -0.183 RESID 25 (A): N 122.799 122.799 120.722 2.077 RESID 25 (A): HA 4.227 4.227 4.033 0.194 RESID 25 (A): C 180.617 180.617 179.239 1.378 RESID 25 (A): CA 55.126 55.126 55.136 -0.010 RESID 25 (A): CB 18.105 18.105 18.235 -0.130 RESID 25 (A): H 8.459 8.459 8.454 0.005 RESID 26 (C): N 118.932 118.932 118.866 0.066 RESID 26 (C): HA 4.713 4.713 4.195 0.518 RESID 26 (C): C 175.945 175.945 177.015 -1.070 RESID 26 (C): CA 55.572 55.572 61.785 -6.213 RESID 26 (C): CB 36.331 36.331 25.783 10.548 RESID 26 (C): H 8.691 8.691 8.163 0.528 RESID 27 (I): N 120.719 120.719 121.343 -0.624 RESID 27 (I): HA 3.333 3.333 3.603 -0.270 RESID 27 (I): C 178.580 178.580 178.180 0.400 RESID 27 (I): CA 67.141 67.141 66.174 0.967 RESID 27 (I): CB 37.993 37.993 37.723 0.270 RESID 27 (I): H 8.617 8.617 8.713 -0.096 RESID 28 (S): N 113.943 113.943 115.409 -1.466 RESID 28 (S): HA 4.024 4.024 4.020 0.004 RESID 28 (S): C 176.950 176.950 176.825 0.125 RESID 28 (S): CA 62.789 62.789 62.553 0.236 RESID 28 (S): CB 62.250 62.250 62.778 -0.527 RESID 28 (S): H 7.979 7.979 8.383 -0.404 RESID 29 (S): N 117.700 117.700 117.710 -0.010 RESID 29 (S): HA 4.368 4.368 4.533 -0.165 RESID 29 (S): C 178.416 178.416 176.742 1.674 RESID 29 (S): CA 61.091 61.091 61.234 -0.143 RESID 29 (S): CB 63.329 63.329 62.925 0.404 RESID 29 (S): H 8.398 8.398 8.027 0.371 RESID 30 (C): N 120.023 120.023 121.186 -1.163 RESID 30 (C): HA 4.446 4.446 4.243 0.203 RESID 30 (C): C 177.681 177.681 177.676 0.005 RESID 30 (C): CA 58.035 58.035 61.889 -3.854 RESID 30 (C): CB 36.392 36.392 26.134 10.258 RESID 30 (C): H 8.847 8.847 8.396 0.451 RESID 31 (K): N 124.288 124.288 121.001 3.287 RESID 31 (K): HA 4.538 4.538 4.177 0.361 RESID 31 (K): C 181.518 181.518 179.637 1.881 RESID 31 (K): CA 59.789 59.789 59.312 0.477 RESID 31 (K): CB 31.860 31.860 32.084 -0.224 RESID 31 (K): H 8.640 8.640 8.260 0.380 RESID 32 (F): N 121.183 121.183 119.303 1.880 RESID 32 (F): HA 4.513 4.513 4.252 0.261 RESID 32 (F): C 176.834 176.834 176.967 -0.133 RESID 32 (F): CA 60.721 60.721 61.374 -0.653 RESID 32 (F): CB 38.682 38.682 38.949 -0.267 RESID 32 (F): H 8.033 8.033 8.555 -0.522 RESID 33 (Q): N 116.602 116.602 116.001 0.601 RESID 33 (Q): HA 4.450 4.450 4.378 0.072 RESID 33 (Q): C 174.236 174.236 175.889 -1.653 RESID 33 (Q): CA 55.176 55.176 54.846 0.330 RESID 33 (Q): CB 29.401 29.401 28.925 0.476 RESID 33 (Q): H 7.482 7.482 7.647 -0.165 RESID 34 (N): N 113.176 113.176 116.932 -3.756 RESID 34 (N): HA 4.441 4.441 4.387 0.054 RESID 34 (N): C 174.477 174.477 173.156 1.321 RESID 34 (N): CA 54.625 54.625 53.747 0.878 RESID 34 (N): CB 36.774 36.774 36.884 -0.110 RESID 34 (N): H 8.053 8.053 7.888 0.165 RESID 35 (C): N 115.883 115.883 116.382 -0.499 RESID 35 (C): HA 5.286 5.286 5.005 0.281 RESID 35 (C): C 174.469 174.469 176.385 -1.916 RESID 35 (C): CA 55.882 55.882 57.988 -2.106 RESID 35 (C): CB 46.807 46.807 29.698 17.110 RESID 35 (C): H 8.207 8.207 8.181 0.026 RESID 36 (G): N 109.186 109.186 112.537 -3.351 RESID 36 (G): C 173.089 173.089 174.502 -1.413 RESID 36 (G): CA 46.750 46.750 46.847 -0.097 RESID 36 (G): H 8.323 8.323 9.143 -0.820 RESID 37 (T): N 111.632 111.632 114.511 -2.879 RESID 37 (T): HA 4.488 4.488 4.487 0.001 RESID 37 (T): C 171.669 171.669 172.760 -1.091 RESID 37 (T): CA 60.637 60.637 61.744 -1.107 RESID 37 (T): CB 68.679 68.679 70.875 -2.196 RESID 37 (T): H 7.840 7.840 7.819 0.021 RESID 38 (G): N 107.766 107.766 111.843 -4.077 RESID 38 (G): C 171.421 171.421 172.953 -1.532 RESID 38 (G): CA 46.735 46.735 43.877 2.858 RESID 38 (G): H 7.900 7.900 8.279 -0.379 RESID 39 (H): N 114.736 114.736 119.023 -4.287 RESID 39 (H): HA 4.984 4.984 4.953 0.031 RESID 39 (H): C 172.300 172.300 173.202 -0.902 RESID 39 (H): CA 55.280 55.280 54.245 1.035 RESID 39 (H): CB 32.062 32.062 32.280 -0.218 RESID 39 (H): H 8.556 8.556 8.694 -0.139 RESID 40 (C): N 120.829 120.829 121.872 -1.043 RESID 40 (C): HA 5.548 5.548 5.114 0.434 RESID 40 (C): C 175.262 175.262 174.791 0.471 RESID 40 (C): CA 53.750 53.750 59.295 -5.545 RESID 40 (C): CB 40.792 40.792 26.364 14.428 RESID 40 (C): H 9.171 9.171 8.941 0.230 RESID 41 (E): N 121.498 121.498 124.980 -3.482 RESID 41 (E): HA 4.736 4.736 4.726 0.010 RESID 41 (E): C 174.513 174.513 175.134 -0.621 RESID 41 (E): CA 55.025 55.025 54.445 0.580 RESID 41 (E): CB 34.294 34.294 34.251 0.043 RESID 41 (E): H 9.526 9.526 9.397 0.129 RESID 42 (R): N 123.685 123.685 125.672 -1.987 RESID 42 (R): HA 4.695 4.695 4.661 0.034 RESID 42 (R): C 175.923 175.923 175.827 0.096 RESID 42 (R): CA 56.011 56.011 56.280 -0.269 RESID 42 (R): CB 30.394 30.394 30.683 -0.290 RESID 42 (R): H 9.092 9.092 8.716 0.376 RESID 43 (R): N 124.944 124.944 125.296 -0.352 RESID 43 (R): HA 4.756 4.756 4.477 0.279 RESID 43 (R): C 177.302 177.302 176.656 0.646 RESID 43 (R): CA 55.066 55.066 53.708 1.358 RESID 43 (R): CB 31.982 31.982 29.675 2.307 RESID 43 (R): H 8.327 8.327 9.023 -0.696 RESID 44 (G): N 118.484 118.484 115.084 3.400 RESID 44 (G): C 175.739 175.739 174.982 0.757 RESID 44 (G): CA 47.205 47.205 45.348 1.857 RESID 44 (G): H 9.479 9.479 9.097 0.382 RESID 45 (G): N 104.870 104.870 105.341 -0.471 RESID 45 (G): C 173.882 173.882 174.993 -1.111 RESID 45 (G): CA 44.950 44.950 45.364 -0.414 RESID 45 (G): H 8.602 8.602 8.841 -0.239 RESID 46 (R): N 120.611 120.611 120.688 -0.077 RESID 46 (R): HA 4.951 4.951 4.948 0.003 RESID 46 (R): CA 53.238 53.238 52.456 0.782 RESID 46 (R): CB 31.845 31.845 30.087 1.758 RESID 46 (R): H 7.794 7.794 7.616 0.178 RESID 47 (P): HA 4.485 4.485 4.449 0.036 RESID 47 (P): C 176.600 176.600 175.898 0.702 RESID 47 (P): CA 63.355 63.355 63.311 0.044 RESID 47 (P): CB 32.165 32.165 31.291 0.874 RESID 48 (T): N 125.296 125.296 119.341 5.955 RESID 48 (T): HA 4.546 4.546 4.612 -0.066 RESID 48 (T): C 171.198 171.198 172.878 -1.680 RESID 48 (T): CA 63.415 63.415 60.913 2.502 RESID 48 (T): CB 71.932 71.932 72.292 -0.360 RESID 48 (T): H 9.526 9.526 9.024 0.502 RESID 49 (C): N 126.782 126.782 125.328 1.454 RESID 49 (C): HA 4.969 4.969 4.591 0.378 RESID 49 (C): C 172.343 172.343 174.477 -2.134 RESID 49 (C): CA 54.970 54.970 57.940 -2.970 RESID 49 (C): CB 36.652 36.652 26.160 10.492 RESID 49 (C): H 8.551 8.551 8.855 -0.304 RESID 50 (V): N 131.341 131.341 126.706 4.635 RESID 50 (V): HA 4.204 4.204 4.622 -0.418 RESID 50 (V): C 175.783 175.783 174.118 1.665 RESID 50 (V): CA 61.364 61.364 60.058 1.306 RESID 50 (V): CB 32.850 32.850 34.015 -1.165 RESID 50 (V): H 8.834 8.834 8.651 0.183 RESID 51 (C): N 124.963 124.963 126.441 -1.478 RESID 51 (C): HA 5.551 5.551 5.148 0.403 RESID 51 (C): C 175.266 175.266 174.836 0.430 RESID 51 (C): CA 53.045 53.045 58.100 -5.055 RESID 51 (C): CB 37.991 37.991 28.976 9.015 RESID 51 (C): H 8.707 8.707 8.715 -0.008 RESID 52 (S): N 115.877 115.877 117.402 -1.525 RESID 52 (S): HA 4.754 4.754 4.724 0.030 RESID 52 (S): C 172.533 172.533 173.331 -0.798 RESID 52 (S): CA 57.703 57.703 57.197 0.506 RESID 52 (S): CB 64.838 64.838 66.268 -1.430 RESID 52 (S): H 8.616 8.616 9.187 -0.571 RESID 53 (R): N 116.612 116.612 118.784 -2.172 RESID 53 (R): HA 4.016 4.016 3.978 0.038 RESID 53 (R): C 177.808 177.808 175.002 2.806 RESID 53 (R): CA 57.008 57.008 56.541 0.467 RESID 53 (R): CB 27.539 27.539 27.644 -0.105 RESID 53 (R): H 8.847 8.847 8.899 -0.052 RESID 54 (C): N 119.474 119.474 116.333 3.141 RESID 54 (C): HA 4.999 4.999 5.268 -0.269 RESID 54 (C): C 175.666 175.666 176.648 -0.982 RESID 54 (C): CA 56.833 56.833 59.211 -2.378 RESID 54 (C): CB 43.446 43.446 29.585 13.861 RESID 54 (C): H 8.785 8.785 8.211 0.574 RESID 55 (G): N 110.933 110.933 115.020 -4.087 RESID 55 (G): C 174.020 174.020 174.399 -0.379 RESID 55 (G): CA 45.636 45.636 47.103 -1.467 RESID 55 (G): H 8.615 8.615 8.803 -0.188 RESID 56 (N): N 118.995 118.995 121.239 -2.244 RESID 56 (N): HA 4.803 4.803 4.798 0.005 RESID 56 (N): C 176.160 176.160 175.447 0.713 RESID 56 (N): CA 53.236 53.236 53.325 -0.089 RESID 56 (N): CB 38.960 38.960 40.770 -1.810 RESID 56 (N): H 8.587 8.587 8.467 0.120 RESID 57 (G): N 109.741 109.741 107.843 1.898 RESID 57 (G): C 174.914 174.914 173.668 1.246 RESID 57 (G): CA 45.570 45.570 45.188 0.382 RESID 57 (G): H 8.584 8.584 8.191 0.393 RESID 58 (G): N 108.896 108.896 108.137 0.759 RESID 58 (G): C 174.748 174.748 174.878 -0.130 RESID 58 (G): CA 45.510 45.510 45.003 0.507 RESID 58 (G): H 8.370 8.370 8.116 0.254 RESID 59 (G): N 108.706 108.706 109.305 -0.599 RESID 59 (G): C 173.892 173.892 174.577 -0.685 RESID 59 (G): CA 45.175 45.175 46.356 -1.181 RESID 59 (G): H 8.250 8.250 8.867 -0.617 RESID 60 (E): N 120.238 120.238 119.728 0.510 RESID 60 (E): HA 4.272 4.272 4.838 -0.566 RESID 60 (E): C 175.992 175.992 175.253 0.739 RESID 60 (E): CA 56.363 56.363 54.593 1.770 RESID 60 (E): CB 30.385 30.385 31.071 -0.686 RESID 60 (E): H 8.246 8.246 8.742 -0.496 RESID 61 (W): N 123.067 123.067 120.455 2.612 RESID 61 (W): HA 5.005 5.005 5.039 -0.034 RESID 61 (W): CA 54.905 54.905 54.800 0.105 RESID 61 (W): CB 29.281 29.281 29.562 -0.281 RESID 61 (W): H 8.330 8.330 7.709 0.621 RESID 62 (P): HA 4.534 4.534 4.318 0.216 RESID 62 (P): C 176.634 176.634 177.171 -0.537 RESID 62 (P): CA 63.352 63.352 64.251 -0.899 RESID 62 (P): CB 32.170 32.170 32.283 -0.113 RESID 63 (N): N 118.290 118.290 116.965 1.325 RESID 63 (N): HA 4.732 4.732 4.634 0.098 RESID 63 (N): C 174.777 174.777 174.716 0.061 RESID 63 (N): CA 53.081 53.081 53.329 -0.248 RESID 63 (N): CB 38.965 38.965 38.975 -0.010 RESID 63 (N): H 8.446 8.446 8.029 0.417 RESID 64 (L): N 123.853 123.853 118.983 4.870 RESID 64 (L): HA 4.695 4.695 4.372 0.323 RESID 64 (L): CA 53.262 53.262 54.454 -1.192 RESID 64 (L): CB 42.119 42.119 40.152 1.967 RESID 64 (L): H 8.197 8.197 7.927 0.270 RESID 65 (P): HA 4.495 4.495 4.648 -0.153 RESID 65 (P): C 177.023 177.023 176.338 0.685 RESID 65 (P): CA 63.232 63.232 62.027 1.205 RESID 65 (P): CB 31.994 31.994 32.590 -0.597 RESID 66 (S): N 116.096 116.096 115.428 0.668 RESID 66 (S): HA 4.471 4.471 4.362 0.109 RESID 66 (S): C 174.769 174.769 174.370 0.399 RESID 66 (S): CA 58.393 58.393 58.149 0.244 RESID 66 (S): CB 63.882 63.882 62.303 1.579 RESID 66 (S): H 8.434 8.434 8.362 0.072 RESID 67 (R): N 123.537 123.537 125.832 -2.295 RESID 67 (R): HA 4.457 4.457 4.387 0.070 RESID 67 (R): C 175.819 175.819 176.337 -0.518 RESID 67 (R): CA 56.099 56.099 55.968 0.131 RESID 67 (R): CB 30.879 30.879 31.226 -0.346 RESID 67 (R): H 8.476 8.476 8.102 0.374 N HA C CA CB H RESID 3 (A): -2.131 -0.140 -0.329 0.647 -0.383 0.183 RESID 4 (L): 1.805 -0.030 -0.141 -2.006 1.788 -0.554 RESID 5 (D): 1.338 -0.201 0.892 0.059 -0.800 0.360 RESID 6 (F): 6.088 0.446 1.636 -0.084 -0.106 0.631 RESID 7 (T): 4.452 0.201 1.777 3.399 -0.769 1.903 RESID 8 (S): 5.240 -0.038 0.097 2.310 -0.188 0.943 RESID 9 (C): -5.572 0.084 -1.920 -0.632 17.025 0.309 RESID 10 (A): -1.185 -0.008 0.621 1.315 0.787 -0.324 RESID 11 (R): -3.147 0.334 -0.671 -0.956 0.847 0.842 RESID 12 (M): -0.655 -0.491 -0.884 1.723 -0.173 0.153 RESID 13 (N): 1.044 0.152 0.537 -0.282 0.332 0.908 RESID 14 (D): 3.267 0.121 0.929 0.252 -1.961 0.162 RESID 15 (G): 0.526 ----- -0.661 0.260 ----- 0.558 RESID 16 (A): 1.126 0.169 2.181 0.317 -0.478 0.399 RESID 17 (L): 0.413 0.089 0.280 0.521 0.493 0.460 RESID 18 (G): 0.561 ----- -0.163 0.745 ----- -0.480 RESID 19 (A): -3.052 0.120 1.491 1.182 -0.111 -0.563 RESID 20 (K): 0.095 -0.175 0.823 1.061 0.630 0.096 RESID 21 (V): 2.311 0.189 1.357 -0.337 0.697 0.477 RESID 22 (A): 0.974 0.379 -1.321 -0.810 0.811 0.238 RESID 23 (Q): -1.497 -0.013 0.213 0.825 0.152 -0.381 RESID 24 (A): -3.049 0.191 1.080 0.212 -0.258 -0.183 RESID 25 (A): 2.077 0.194 1.378 -0.010 -0.130 0.005 RESID 26 (C): 0.066 0.518 -1.070 -6.213 10.548 0.528 RESID 27 (I): -0.624 -0.270 0.400 0.967 0.270 -0.096 RESID 28 (S): -1.466 0.004 0.125 0.236 -0.527 -0.404 RESID 29 (S): -0.010 -0.165 1.674 -0.143 0.404 0.371 RESID 30 (C): -1.163 0.203 0.005 -3.854 10.258 0.451 RESID 31 (K): 3.287 0.361 1.881 0.477 -0.224 0.380 RESID 32 (F): 1.880 0.261 -0.133 -0.653 -0.267 -0.522 RESID 33 (Q): 0.601 0.072 -1.653 0.330 0.476 -0.165 RESID 34 (N): -3.756 0.054 1.321 0.878 -0.110 0.165 RESID 35 (C): -0.499 0.281 -1.916 -2.106 17.110 0.026 RESID 36 (G): -3.351 ----- -1.413 -0.097 ----- -0.820 RESID 37 (T): -2.879 0.001 -1.091 -1.107 -2.196 0.021 RESID 38 (G): -4.077 ----- -1.532 2.858 ----- -0.379 RESID 39 (H): -4.287 0.031 -0.902 1.035 -0.218 -0.139 RESID 40 (C): -1.043 0.434 0.471 -5.545 14.428 0.230 RESID 41 (E): -3.482 0.010 -0.621 0.580 0.043 0.129 RESID 42 (R): -1.987 0.034 0.096 -0.269 -0.290 0.376 RESID 43 (R): -0.352 0.279 0.646 1.358 2.307 -0.696 RESID 44 (G): 3.400 ----- 0.757 1.857 ----- 0.382 RESID 45 (G): -0.471 ----- -1.111 -0.414 ----- -0.239 RESID 46 (R): -0.077 0.003 ----- 0.782 1.758 0.178 RESID 47 (P): ----- 0.036 0.702 0.044 0.874 ----- RESID 48 (T): 5.955 -0.066 -1.680 2.502 -0.360 0.502 RESID 49 (C): 1.454 0.378 -2.134 -2.970 10.492 -0.304 RESID 50 (V): 4.635 -0.418 1.665 1.306 -1.165 0.183 RESID 51 (C): -1.478 0.403 0.430 -5.055 9.015 -0.008 RESID 52 (S): -1.525 0.030 -0.798 0.506 -1.430 -0.571 RESID 53 (R): -2.172 0.038 2.806 0.467 -0.105 -0.052 RESID 54 (C): 3.141 -0.269 -0.982 -2.378 13.861 0.574 RESID 55 (G): -4.087 ----- -0.379 -1.467 ----- -0.188 RESID 56 (N): -2.244 0.005 0.713 -0.089 -1.810 0.120 RESID 57 (G): 1.898 ----- 1.246 0.382 ----- 0.393 RESID 58 (G): 0.759 ----- -0.130 0.507 ----- 0.254 RESID 59 (G): -0.599 ----- -0.685 -1.181 ----- -0.617 RESID 60 (E): 0.510 -0.566 0.739 1.770 -0.686 -0.496 RESID 61 (W): 2.612 -0.034 ----- 0.105 -0.281 0.621 RESID 62 (P): ----- 0.216 -0.537 -0.899 -0.113 ----- RESID 63 (N): 1.325 0.098 0.061 -0.248 -0.010 0.417 RESID 64 (L): 4.870 0.323 ----- -1.192 1.967 0.270 RESID 65 (P): ----- -0.153 0.685 1.205 -0.597 ----- RESID 66 (S): 0.668 0.109 0.399 0.244 1.579 0.072 RESID 67 (R): -2.295 0.070 -0.518 0.131 -0.346 0.374 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 63 Average Difference: -0.051 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 76 Average Difference: -0.099 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 63 Average Difference: -0.107 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 66 Average Difference: 0.082 +/- 1.753 ppm DATA CS_STAT_INFO CB RMS: 5.061 ppm Count: 56 Average Difference: -1.863 +/- 4.748 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 63 Average Difference: -0.122 +/- 0.470 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.948 115.948 115.824 0.124 RESID 2 (S): HA 4.612 4.612 4.628 -0.016 RESID 2 (S): C 173.852 173.852 174.292 -0.440 RESID 2 (S): CA 58.197 58.197 57.822 0.375 RESID 2 (S): CB 64.529 64.529 63.578 0.951 RESID 2 (S): H 8.666 8.666 8.190 0.476 RESID 3 (A): N 126.294 126.294 123.325 2.969 RESID 3 (A): HA 4.442 4.442 4.741 -0.299 RESID 3 (A): C 176.714 176.714 177.677 -0.963 RESID 3 (A): CA 52.473 52.473 51.240 1.233 RESID 3 (A): CB 19.661 19.661 20.373 -0.712 RESID 3 (A): H 8.433 8.433 7.994 0.439 RESID 4 (L): N 121.327 121.327 118.279 3.048 RESID 4 (L): HA 4.567 4.567 4.405 0.162 RESID 4 (L): C 176.271 176.271 176.389 -0.118 RESID 4 (L): CA 54.564 54.564 55.636 -1.071 RESID 4 (L): CB 43.766 43.766 42.018 1.748 RESID 4 (L): H 8.165 8.165 8.193 -0.028 RESID 5 (D): N 119.103 119.103 120.606 -1.503 RESID 5 (D): HA 4.621 4.621 4.787 -0.166 RESID 5 (D): C 176.301 176.301 176.206 0.095 RESID 5 (D): CA 53.098 53.098 54.128 -1.030 RESID 5 (D): CB 42.169 42.169 41.652 0.517 RESID 5 (D): H 8.097 8.097 8.228 -0.131 RESID 6 (F): N 123.716 123.716 120.532 3.184 RESID 6 (F): HA 5.139 5.139 4.774 0.365 RESID 6 (F): C 176.266 176.266 175.363 0.903 RESID 6 (F): CA 57.768 57.768 58.544 -0.776 RESID 6 (F): CB 39.425 39.425 39.930 -0.505 RESID 6 (F): H 8.841 8.841 8.568 0.273 RESID 7 (T): N 114.338 114.338 112.680 1.658 RESID 7 (T): HA 4.590 4.590 4.326 0.264 RESID 7 (T): C 177.294 177.294 175.048 2.246 RESID 7 (T): CA 63.423 63.423 59.357 4.066 RESID 7 (T): CB 70.175 70.175 71.695 -1.520 RESID 7 (T): H 8.809 8.809 6.476 2.333 RESID 8 (S): N 122.221 122.221 116.643 5.578 RESID 8 (S): HA 4.158 4.158 4.425 -0.267 RESID 8 (S): C 175.146 175.146 175.114 0.032 RESID 8 (S): CA 62.906 62.906 60.127 2.779 RESID 8 (S): CB 62.807 62.807 62.873 -0.066 RESID 8 (S): H 9.657 9.657 8.638 1.019 RESID 9 (C): N 113.381 113.381 118.699 -5.318 RESID 9 (C): HA 4.748 4.748 4.581 0.167 RESID 9 (C): C 174.389 174.389 175.988 -1.599 RESID 9 (C): CA 57.155 57.155 58.096 -0.941 RESID 9 (C): CB 41.841 41.841 24.867 16.974 RESID 9 (C): H 8.694 8.694 8.337 0.357 RESID 10 (A): N 123.467 123.467 124.676 -1.209 RESID 10 (A): HA 3.934 3.934 3.960 -0.026 RESID 10 (A): C 179.432 179.432 178.790 0.642 RESID 10 (A): CA 56.491 56.491 55.231 1.260 RESID 10 (A): CB 19.361 19.361 18.491 0.870 RESID 10 (A): H 7.344 7.344 7.500 -0.156 RESID 11 (R): N 114.563 114.563 116.768 -2.205 RESID 11 (R): HA 4.425 4.425 4.070 0.355 RESID 11 (R): C 177.471 177.471 178.001 -0.530 RESID 11 (R): CA 56.619 56.619 57.298 -0.679 RESID 11 (R): CB 29.728 29.728 28.847 0.881 RESID 11 (R): H 9.161 9.161 8.182 0.979 RESID 12 (M): N 115.606 115.606 116.528 -0.922 RESID 12 (M): HA 3.819 3.819 4.240 -0.421 RESID 12 (M): C 175.125 175.125 176.138 -1.013 RESID 12 (M): CA 59.617 59.617 58.069 1.548 RESID 12 (M): CB 32.017 32.017 32.268 -0.251 RESID 12 (M): H 7.976 7.976 7.951 0.025 RESID 13 (N): N 117.664 117.664 115.280 2.384 RESID 13 (N): HA 5.102 5.102 4.854 0.248 RESID 13 (N): C 175.540 175.540 175.294 0.246 RESID 13 (N): CA 53.516 53.516 53.062 0.454 RESID 13 (N): CB 39.326 39.326 38.336 0.990 RESID 13 (N): H 8.714 8.714 7.797 0.917 RESID 14 (D): N 123.427 123.427 120.206 3.221 RESID 14 (D): HA 4.894 4.894 4.753 0.141 RESID 14 (D): C 176.553 176.553 175.838 0.715 RESID 14 (D): CA 53.211 53.211 52.650 0.561 RESID 14 (D): CB 39.655 39.655 41.534 -1.879 RESID 14 (D): H 8.057 8.057 8.039 0.018 RESID 15 (G): N 108.142 108.142 107.881 0.261 RESID 15 (G): C 173.718 173.718 174.297 -0.579 RESID 15 (G): CA 44.536 44.536 44.426 0.110 RESID 15 (G): H 7.833 7.833 7.308 0.525 RESID 16 (A): N 124.207 124.207 122.965 1.242 RESID 16 (A): HA 4.201 4.201 4.172 0.029 RESID 16 (A): C 181.227 181.227 179.495 1.732 RESID 16 (A): CA 55.357 55.357 54.899 0.458 RESID 16 (A): CB 18.438 18.438 18.777 -0.340 RESID 16 (A): H 8.706 8.706 8.502 0.204 RESID 17 (L): N 118.708 118.708 118.164 0.544 RESID 17 (L): HA 4.273 4.273 4.218 0.055 RESID 17 (L): C 179.193 179.193 178.874 0.319 RESID 17 (L): CA 57.614 57.614 56.939 0.675 RESID 17 (L): CB 41.410 41.410 41.017 0.393 RESID 17 (L): H 8.696 8.696 8.254 0.442 RESID 18 (G): N 107.929 107.929 107.520 0.409 RESID 18 (G): C 175.408 175.408 175.535 -0.127 RESID 18 (G): CA 47.877 47.877 47.183 0.694 RESID 18 (G): H 7.612 7.612 7.833 -0.221 RESID 19 (A): N 121.305 121.305 124.507 -3.202 RESID 19 (A): HA 4.026 4.026 3.881 0.145 RESID 19 (A): C 180.791 180.791 179.299 1.492 RESID 19 (A): CA 56.169 56.169 55.106 1.063 RESID 19 (A): CB 18.220 18.220 18.335 -0.115 RESID 19 (A): H 7.974 7.974 8.700 -0.726 RESID 20 (K): N 119.157 119.157 119.226 -0.069 RESID 20 (K): HA 4.199 4.199 4.396 -0.197 RESID 20 (K): C 179.882 179.882 179.091 0.791 RESID 20 (K): CA 59.545 59.545 58.599 0.946 RESID 20 (K): CB 32.808 32.808 32.230 0.578 RESID 20 (K): H 7.584 7.584 7.471 0.113 RESID 21 (V): N 122.484 122.484 120.106 2.378 RESID 21 (V): HA 3.800 3.800 3.558 0.242 RESID 21 (V): C 178.980 178.980 177.618 1.362 RESID 21 (V): CA 66.162 66.162 66.603 -0.441 RESID 21 (V): CB 32.062 32.062 31.548 0.514 RESID 21 (V): H 8.472 8.472 7.972 0.500 RESID 22 (A): N 124.043 124.043 122.635 1.408 RESID 22 (A): HA 4.452 4.452 4.214 0.238 RESID 22 (A): C 178.351 178.351 179.629 -1.278 RESID 22 (A): CA 54.379 54.379 55.095 -0.716 RESID 22 (A): CB 19.355 19.355 18.566 0.789 RESID 22 (A): H 8.750 8.750 8.567 0.183 RESID 23 (Q): N 117.277 117.277 118.815 -1.538 RESID 23 (Q): HA 4.036 4.036 4.036 0.000 RESID 23 (Q): C 178.377 178.377 178.153 0.224 RESID 23 (Q): CA 59.385 59.385 58.531 0.854 RESID 23 (Q): CB 28.577 28.577 28.433 0.144 RESID 23 (Q): H 7.950 7.950 8.347 -0.397 RESID 24 (A): N 119.981 119.981 123.049 -3.068 RESID 24 (A): HA 4.163 4.163 3.921 0.242 RESID 24 (A): C 180.653 180.653 179.453 1.200 RESID 24 (A): CA 55.228 55.228 55.066 0.162 RESID 24 (A): CB 18.011 18.011 18.245 -0.234 RESID 24 (A): H 7.833 7.833 8.212 -0.379 RESID 25 (A): N 122.799 122.799 120.593 2.206 RESID 25 (A): HA 4.227 4.227 3.976 0.251 RESID 25 (A): C 180.617 180.617 179.096 1.521 RESID 25 (A): CA 55.126 55.126 55.072 0.054 RESID 25 (A): CB 18.105 18.105 18.198 -0.093 RESID 25 (A): H 8.459 8.459 8.414 0.045 RESID 26 (C): N 118.932 118.932 118.839 0.093 RESID 26 (C): HA 4.713 4.713 4.080 0.633 RESID 26 (C): C 175.945 175.945 176.880 -0.935 RESID 26 (C): CA 55.572 55.572 62.154 -6.582 RESID 26 (C): CB 36.331 36.331 25.894 10.437 RESID 26 (C): H 8.691 8.691 8.102 0.589 RESID 27 (I): N 120.719 120.719 121.079 -0.360 RESID 27 (I): HA 3.333 3.333 3.564 -0.231 RESID 27 (I): C 178.580 178.580 178.126 0.454 RESID 27 (I): CA 67.141 67.141 66.017 1.124 RESID 27 (I): CB 37.993 37.993 37.647 0.346 RESID 27 (I): H 8.617 8.617 8.655 -0.038 RESID 28 (S): N 113.943 113.943 115.900 -1.957 RESID 28 (S): HA 4.024 4.024 3.801 0.223 RESID 28 (S): C 176.950 176.950 176.329 0.621 RESID 28 (S): CA 62.789 62.789 62.313 0.476 RESID 28 (S): CB 62.250 62.250 62.460 -0.210 RESID 28 (S): H 7.979 7.979 8.087 -0.108 RESID 29 (S): N 117.700 117.700 118.802 -1.102 RESID 29 (S): HA 4.368 4.368 4.339 0.029 RESID 29 (S): C 178.416 178.416 176.617 1.799 RESID 29 (S): CA 61.091 61.091 62.084 -0.993 RESID 29 (S): CB 63.329 63.329 63.100 0.229 RESID 29 (S): H 8.398 8.398 7.811 0.587 RESID 30 (C): N 120.023 120.023 121.406 -1.383 RESID 30 (C): HA 4.446 4.446 4.193 0.253 RESID 30 (C): C 177.681 177.681 177.429 0.252 RESID 30 (C): CA 58.035 58.035 62.061 -4.026 RESID 30 (C): CB 36.392 36.392 26.027 10.365 RESID 30 (C): H 8.847 8.847 8.277 0.570 RESID 31 (K): N 124.288 124.288 120.877 3.411 RESID 31 (K): HA 4.538 4.538 4.152 0.386 RESID 31 (K): C 181.518 181.518 179.591 1.927 RESID 31 (K): CA 59.789 59.789 59.231 0.558 RESID 31 (K): CB 31.860 31.860 31.947 -0.087 RESID 31 (K): H 8.640 8.640 8.121 0.519 RESID 32 (F): N 121.183 121.183 119.047 2.136 RESID 32 (F): HA 4.513 4.513 4.284 0.229 RESID 32 (F): C 176.834 176.834 176.978 -0.144 RESID 32 (F): CA 60.721 60.721 60.449 0.272 RESID 32 (F): CB 38.682 38.682 38.402 0.280 RESID 32 (F): H 8.033 8.033 7.987 0.046 RESID 33 (Q): N 116.602 116.602 115.864 0.738 RESID 33 (Q): HA 4.450 4.450 4.385 0.065 RESID 33 (Q): C 174.236 174.236 175.987 -1.751 RESID 33 (Q): CA 55.176 55.176 54.951 0.225 RESID 33 (Q): CB 29.401 29.401 29.018 0.383 RESID 33 (Q): H 7.482 7.482 7.583 -0.101 RESID 34 (N): N 113.176 113.176 117.132 -3.956 RESID 34 (N): HA 4.441 4.441 4.437 0.004 RESID 34 (N): C 174.477 174.477 173.425 1.052 RESID 34 (N): CA 54.625 54.625 53.854 0.771 RESID 34 (N): CB 36.774 36.774 37.010 -0.236 RESID 34 (N): H 8.053 8.053 8.078 -0.025 RESID 35 (C): N 115.883 115.883 116.499 -0.616 RESID 35 (C): HA 5.286 5.286 4.718 0.568 RESID 35 (C): C 174.469 174.469 176.245 -1.776 RESID 35 (C): CA 55.882 55.882 58.477 -2.595 RESID 35 (C): CB 46.807 46.807 29.571 17.236 RESID 35 (C): H 8.207 8.207 8.465 -0.258 RESID 36 (G): N 109.186 109.186 112.257 -3.071 RESID 36 (G): C 173.089 173.089 173.898 -0.809 RESID 36 (G): CA 46.750 46.750 47.134 -0.384 RESID 36 (G): H 8.323 8.323 9.221 -0.898 RESID 37 (T): N 111.632 111.632 114.266 -2.634 RESID 37 (T): HA 4.488 4.488 4.567 -0.079 RESID 37 (T): C 171.669 171.669 172.672 -1.003 RESID 37 (T): CA 60.637 60.637 61.513 -0.876 RESID 37 (T): CB 68.679 68.679 70.705 -2.026 RESID 37 (T): H 7.840 7.840 7.852 -0.012 RESID 38 (G): N 107.766 107.766 111.144 -3.378 RESID 38 (G): C 171.421 171.421 172.859 -1.438 RESID 38 (G): CA 46.735 46.735 43.630 3.105 RESID 38 (G): H 7.900 7.900 8.362 -0.462 RESID 39 (H): N 114.736 114.736 118.191 -3.455 RESID 39 (H): HA 4.984 4.984 4.920 0.064 RESID 39 (H): C 172.300 172.300 173.320 -1.020 RESID 39 (H): CA 55.280 55.280 54.204 1.076 RESID 39 (H): CB 32.062 32.062 32.262 -0.200 RESID 39 (H): H 8.556 8.556 8.804 -0.248 RESID 40 (C): N 120.829 120.829 122.422 -1.593 RESID 40 (C): HA 5.548 5.548 5.070 0.478 RESID 40 (C): C 175.262 175.262 174.631 0.631 RESID 40 (C): CA 53.750 53.750 59.070 -5.320 RESID 40 (C): CB 40.792 40.792 26.079 14.713 RESID 40 (C): H 9.171 9.171 8.955 0.216 RESID 41 (E): N 121.498 121.498 124.887 -3.389 RESID 41 (E): HA 4.736 4.736 4.724 0.012 RESID 41 (E): C 174.513 174.513 175.133 -0.620 RESID 41 (E): CA 55.025 55.025 54.786 0.239 RESID 41 (E): CB 34.294 34.294 34.132 0.162 RESID 41 (E): H 9.526 9.526 9.248 0.278 RESID 42 (R): N 123.685 123.685 125.341 -1.656 RESID 42 (R): HA 4.695 4.695 4.847 -0.152 RESID 42 (R): C 175.923 175.923 175.920 0.003 RESID 42 (R): CA 56.011 56.011 56.229 -0.218 RESID 42 (R): CB 30.394 30.394 31.088 -0.694 RESID 42 (R): H 9.092 9.092 8.726 0.366 RESID 43 (R): N 124.944 124.944 124.488 0.456 RESID 43 (R): HA 4.756 4.756 4.537 0.219 RESID 43 (R): C 177.302 177.302 176.471 0.831 RESID 43 (R): CA 55.066 55.066 55.440 -0.374 RESID 43 (R): CB 31.982 31.982 32.278 -0.296 RESID 43 (R): H 8.327 8.327 8.970 -0.643 RESID 44 (G): N 118.484 118.484 114.431 4.053 RESID 44 (G): C 175.739 175.739 175.186 0.553 RESID 44 (G): CA 47.205 47.205 45.371 1.834 RESID 44 (G): H 9.479 9.479 9.112 0.367 RESID 45 (G): N 104.870 104.870 105.343 -0.473 RESID 45 (G): C 173.882 173.882 174.902 -1.020 RESID 45 (G): CA 44.950 44.950 45.353 -0.403 RESID 45 (G): H 8.602 8.602 8.564 0.038 RESID 46 (R): N 120.611 120.611 120.929 -0.318 RESID 46 (R): HA 4.951 4.951 4.958 -0.007 RESID 46 (R): CA 53.238 53.238 52.412 0.826 RESID 46 (R): CB 31.845 31.845 29.763 2.082 RESID 46 (R): H 7.794 7.794 7.682 0.112 RESID 47 (P): HA 4.485 4.485 4.523 -0.038 RESID 47 (P): C 176.600 176.600 175.808 0.792 RESID 47 (P): CA 63.355 63.355 62.983 0.372 RESID 47 (P): CB 32.165 32.165 30.977 1.188 RESID 48 (T): N 125.296 125.296 121.554 3.742 RESID 48 (T): HA 4.546 4.546 4.493 0.053 RESID 48 (T): C 171.198 171.198 172.844 -1.646 RESID 48 (T): CA 63.415 63.415 61.081 2.334 RESID 48 (T): CB 71.932 71.932 72.238 -0.306 RESID 48 (T): H 9.526 9.526 8.925 0.601 RESID 49 (C): N 126.782 126.782 124.994 1.788 RESID 49 (C): HA 4.969 4.969 4.561 0.408 RESID 49 (C): C 172.343 172.343 174.302 -1.959 RESID 49 (C): CA 54.970 54.970 57.781 -2.811 RESID 49 (C): CB 36.652 36.652 26.647 10.005 RESID 49 (C): H 8.551 8.551 8.684 -0.133 RESID 50 (V): N 131.341 131.341 126.440 4.901 RESID 50 (V): HA 4.204 4.204 4.624 -0.420 RESID 50 (V): C 175.783 175.783 174.237 1.546 RESID 50 (V): CA 61.364 61.364 59.829 1.535 RESID 50 (V): CB 32.850 32.850 33.452 -0.602 RESID 50 (V): H 8.834 8.834 8.839 -0.005 RESID 51 (C): N 124.963 124.963 126.432 -1.469 RESID 51 (C): HA 5.551 5.551 4.986 0.565 RESID 51 (C): C 175.266 175.266 174.546 0.720 RESID 51 (C): CA 53.045 53.045 58.381 -5.336 RESID 51 (C): CB 37.991 37.991 29.061 8.931 RESID 51 (C): H 8.707 8.707 8.830 -0.123 RESID 52 (S): N 115.877 115.877 116.144 -0.267 RESID 52 (S): HA 4.754 4.754 4.761 -0.007 RESID 52 (S): C 172.533 172.533 173.292 -0.759 RESID 52 (S): CA 57.703 57.703 57.299 0.404 RESID 52 (S): CB 64.838 64.838 66.518 -1.680 RESID 52 (S): H 8.616 8.616 9.157 -0.541 RESID 53 (R): N 116.612 116.612 117.991 -1.379 RESID 53 (R): HA 4.016 4.016 4.023 -0.007 RESID 53 (R): C 177.808 177.808 174.263 3.545 RESID 53 (R): CA 57.008 57.008 56.409 0.599 RESID 53 (R): CB 27.539 27.539 27.547 -0.008 RESID 53 (R): H 8.847 8.847 8.843 0.004 RESID 54 (C): N 119.474 119.474 117.304 2.170 RESID 54 (C): HA 4.999 4.999 4.525 0.474 RESID 54 (C): C 175.666 175.666 175.931 -0.265 RESID 54 (C): CA 56.833 56.833 58.812 -1.979 RESID 54 (C): CB 43.446 43.446 28.581 14.865 RESID 54 (C): H 8.785 8.785 8.363 0.422 RESID 55 (G): N 110.933 110.933 112.990 -2.057 RESID 55 (G): C 174.020 174.020 173.663 0.357 RESID 55 (G): CA 45.636 45.636 46.112 -0.476 RESID 55 (G): H 8.615 8.615 9.172 -0.557 RESID 56 (N): N 118.995 118.995 117.235 1.760 RESID 56 (N): HA 4.803 4.803 4.733 0.070 RESID 56 (N): C 176.160 176.160 173.536 2.624 RESID 56 (N): CA 53.236 53.236 52.852 0.384 RESID 56 (N): CB 38.960 38.960 39.758 -0.798 RESID 56 (N): H 8.587 8.587 7.861 0.726 RESID 57 (G): N 109.741 109.741 106.773 2.968 RESID 57 (G): C 174.914 174.914 173.649 1.265 RESID 57 (G): CA 45.570 45.570 45.485 0.085 RESID 57 (G): H 8.584 8.584 8.573 0.011 RESID 58 (G): N 108.896 108.896 108.086 0.810 RESID 58 (G): C 174.748 174.748 174.422 0.326 RESID 58 (G): CA 45.510 45.510 44.716 0.794 RESID 58 (G): H 8.370 8.370 8.703 -0.333 RESID 59 (G): N 108.706 108.706 107.596 1.110 RESID 59 (G): C 173.892 173.892 172.711 1.181 RESID 59 (G): CA 45.175 45.175 44.753 0.422 RESID 59 (G): H 8.250 8.250 7.914 0.336 RESID 60 (E): N 120.238 120.238 118.779 1.459 RESID 60 (E): HA 4.272 4.272 4.179 0.093 RESID 60 (E): C 175.992 175.992 174.440 1.552 RESID 60 (E): CA 56.363 56.363 55.381 0.982 RESID 60 (E): CB 30.385 30.385 32.015 -1.630 RESID 60 (E): H 8.246 8.246 7.379 0.867 RESID 61 (W): N 123.067 123.067 122.503 0.564 RESID 61 (W): HA 5.005 5.005 4.956 0.049 RESID 61 (W): CA 54.905 54.905 55.587 -0.681 RESID 61 (W): CB 29.281 29.281 30.137 -0.856 RESID 61 (W): H 8.330 8.330 8.385 -0.055 RESID 62 (P): HA 4.534 4.534 4.486 0.048 RESID 62 (P): C 176.634 176.634 176.398 0.236 RESID 62 (P): CA 63.352 63.352 62.745 0.607 RESID 62 (P): CB 32.170 32.170 30.331 1.839 RESID 63 (N): N 118.290 118.290 120.833 -2.543 RESID 63 (N): HA 4.732 4.732 4.354 0.378 RESID 63 (N): C 174.777 174.777 174.631 0.146 RESID 63 (N): CA 53.081 53.081 53.739 -0.658 RESID 63 (N): CB 38.965 38.965 37.994 0.971 RESID 63 (N): H 8.446 8.446 8.311 0.135 RESID 64 (L): N 123.853 123.853 112.912 10.941 RESID 64 (L): HA 4.695 4.695 4.257 0.438 RESID 64 (L): CA 53.262 53.262 54.481 -1.219 RESID 64 (L): CB 42.119 42.119 40.150 1.970 RESID 64 (L): H 8.197 8.197 7.972 0.225 RESID 65 (P): HA 4.495 4.495 4.634 -0.139 RESID 65 (P): C 177.023 177.023 176.891 0.132 RESID 65 (P): CA 63.232 63.232 62.421 0.811 RESID 65 (P): CB 31.994 31.994 32.693 -0.699 RESID 66 (S): N 116.096 116.096 114.124 1.972 RESID 66 (S): HA 4.471 4.471 4.440 0.031 RESID 66 (S): C 174.769 174.769 174.598 0.171 RESID 66 (S): CA 58.393 58.393 58.850 -0.457 RESID 66 (S): CB 63.882 63.882 63.112 0.770 RESID 66 (S): H 8.434 8.434 8.502 -0.068 RESID 67 (R): N 123.537 123.537 122.477 1.060 RESID 67 (R): HA 4.457 4.457 4.401 0.056 RESID 67 (R): C 175.819 175.819 175.645 0.174 RESID 67 (R): CA 56.099 56.099 56.062 0.037 RESID 67 (R): CB 30.879 30.879 30.660 0.219 RESID 67 (R): H 8.476 8.476 7.835 0.641 N HA C CA CB H RESID 3 (A): 2.969 -0.299 -0.963 1.233 -0.712 0.439 RESID 4 (L): 3.048 0.162 -0.118 -1.071 1.748 -0.028 RESID 5 (D): -1.503 -0.166 0.095 -1.030 0.517 -0.131 RESID 6 (F): 3.184 0.365 0.903 -0.776 -0.505 0.273 RESID 7 (T): 1.658 0.264 2.246 4.066 -1.520 2.333 RESID 8 (S): 5.578 -0.267 0.032 2.779 -0.066 1.019 RESID 9 (C): -5.318 0.167 -1.599 -0.941 16.974 0.357 RESID 10 (A): -1.209 -0.026 0.642 1.260 0.870 -0.156 RESID 11 (R): -2.205 0.355 -0.530 -0.679 0.881 0.979 RESID 12 (M): -0.922 -0.421 -1.013 1.548 -0.251 0.025 RESID 13 (N): 2.384 0.248 0.246 0.454 0.990 0.917 RESID 14 (D): 3.221 0.141 0.715 0.561 -1.879 0.018 RESID 15 (G): 0.261 ----- -0.579 0.110 ----- 0.525 RESID 16 (A): 1.242 0.029 1.732 0.458 -0.340 0.204 RESID 17 (L): 0.544 0.055 0.319 0.675 0.393 0.442 RESID 18 (G): 0.409 ----- -0.127 0.694 ----- -0.221 RESID 19 (A): -3.202 0.145 1.492 1.063 -0.115 -0.726 RESID 20 (K): -0.069 -0.197 0.791 0.946 0.578 0.113 RESID 21 (V): 2.378 0.242 1.362 -0.441 0.514 0.500 RESID 22 (A): 1.408 0.238 -1.278 -0.716 0.789 0.183 RESID 23 (Q): -1.538 0.000 0.224 0.854 0.144 -0.397 RESID 24 (A): -3.068 0.242 1.200 0.162 -0.234 -0.379 RESID 25 (A): 2.206 0.251 1.521 0.054 -0.093 0.045 RESID 26 (C): 0.093 0.633 -0.935 -6.582 10.437 0.589 RESID 27 (I): -0.360 -0.231 0.454 1.124 0.346 -0.038 RESID 28 (S): -1.957 0.223 0.621 0.476 -0.210 -0.108 RESID 29 (S): -1.102 0.029 1.799 -0.993 0.229 0.587 RESID 30 (C): -1.383 0.253 0.252 -4.026 10.365 0.570 RESID 31 (K): 3.411 0.386 1.927 0.558 -0.087 0.519 RESID 32 (F): 2.136 0.229 -0.144 0.272 0.280 0.046 RESID 33 (Q): 0.738 0.065 -1.751 0.225 0.383 -0.101 RESID 34 (N): -3.956 0.004 1.052 0.771 -0.236 -0.025 RESID 35 (C): -0.616 0.568 -1.776 -2.595 17.236 -0.258 RESID 36 (G): -3.071 ----- -0.809 -0.384 ----- -0.898 RESID 37 (T): -2.634 -0.079 -1.003 -0.876 -2.026 -0.012 RESID 38 (G): -3.378 ----- -1.438 3.105 ----- -0.462 RESID 39 (H): -3.455 0.064 -1.020 1.076 -0.200 -0.248 RESID 40 (C): -1.593 0.478 0.631 -5.320 14.713 0.216 RESID 41 (E): -3.389 0.012 -0.620 0.239 0.162 0.278 RESID 42 (R): -1.656 -0.152 0.003 -0.218 -0.694 0.366 RESID 43 (R): 0.456 0.219 0.831 -0.374 -0.296 -0.643 RESID 44 (G): 4.053 ----- 0.553 1.834 ----- 0.367 RESID 45 (G): -0.473 ----- -1.020 -0.403 ----- 0.038 RESID 46 (R): -0.318 -0.007 ----- 0.826 2.082 0.112 RESID 47 (P): ----- -0.038 0.792 0.372 1.188 ----- RESID 48 (T): 3.742 0.053 -1.646 2.334 -0.306 0.601 RESID 49 (C): 1.788 0.408 -1.959 -2.811 10.005 -0.133 RESID 50 (V): 4.901 -0.420 1.546 1.535 -0.602 -0.005 RESID 51 (C): -1.469 0.565 0.720 -5.336 8.931 -0.123 RESID 52 (S): -0.267 -0.007 -0.759 0.404 -1.680 -0.541 RESID 53 (R): -1.379 -0.007 3.545 0.599 -0.008 0.004 RESID 54 (C): 2.170 0.474 -0.265 -1.979 14.865 0.422 RESID 55 (G): -2.057 ----- 0.357 -0.476 ----- -0.557 RESID 56 (N): 1.760 0.070 2.624 0.384 -0.798 0.726 RESID 57 (G): 2.968 ----- 1.265 0.085 ----- 0.011 RESID 58 (G): 0.810 ----- 0.326 0.794 ----- -0.333 RESID 59 (G): 1.110 ----- 1.181 0.422 ----- 0.336 RESID 60 (E): 1.459 0.093 1.552 0.982 -1.630 0.867 RESID 61 (W): 0.564 0.049 ----- -0.681 -0.856 -0.055 RESID 62 (P): ----- 0.048 0.236 0.607 1.839 ----- RESID 63 (N): -2.543 0.378 0.146 -0.658 0.971 0.135 RESID 64 (L): 10.941 0.438 ----- -1.219 1.970 0.225 RESID 65 (P): ----- -0.139 0.132 0.811 -0.699 ----- RESID 66 (S): 1.972 0.031 0.171 -0.457 0.770 -0.068 RESID 67 (R): 1.060 0.056 0.174 0.037 0.219 0.641 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 63 Average Difference: -0.328 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 76 Average Difference: -0.135 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 63 Average Difference: -0.232 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 66 Average Difference: 0.059 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 5.109 ppm Count: 56 Average Difference: -1.898 +/- 4.786 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 63 Average Difference: -0.156 +/- 0.501 ppm