For BMRB entry 18888: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 120.133 7.858 RESID 2 (I): HA 4.378 4.378 4.518 -0.140 RESID 2 (I): CA 57.034 57.034 58.205 -1.171 RESID 2 (I): CB 43.310 43.310 38.864 4.446 RESID 2 (I): H 7.664 7.664 7.713 -0.049 RESID 3 (P): HA 4.348 4.348 4.601 -0.253 RESID 3 (P): CA 63.373 63.373 62.931 0.442 RESID 3 (P): CB 32.206 32.206 32.689 -0.483 RESID 4 (S): HA 4.348 4.348 4.365 -0.017 RESID 4 (S): C 175.984 175.984 175.958 0.026 RESID 4 (S): CA 59.529 59.529 60.292 -0.763 RESID 4 (S): CB 63.804 63.804 63.244 0.560 RESID 5 (I): N 120.706 120.706 120.303 0.403 RESID 5 (I): HA 3.996 3.996 3.986 0.010 RESID 5 (I): C 176.210 176.210 176.923 -0.713 RESID 5 (I): CA 62.595 62.595 62.958 -0.363 RESID 5 (I): CB 38.248 38.248 37.728 0.520 RESID 5 (I): H 8.271 8.271 7.748 0.523 RESID 6 (A): N 123.151 123.151 121.826 1.325 RESID 6 (A): HA 4.107 4.107 4.286 -0.179 RESID 6 (A): C 178.346 178.346 179.182 -0.836 RESID 6 (A): CA 54.832 54.832 54.856 -0.024 RESID 6 (A): CB 19.276 19.276 18.431 0.845 RESID 6 (A): H 7.928 7.928 7.863 0.065 RESID 7 (T): N 112.925 112.925 114.691 -1.766 RESID 7 (T): HA 4.146 4.146 3.938 0.208 RESID 7 (T): C 176.776 176.776 176.962 -0.186 RESID 7 (T): CA 66.156 66.156 66.618 -0.462 RESID 7 (T): CB 68.443 68.443 68.606 -0.163 RESID 7 (T): H 7.753 7.753 7.747 0.006 RESID 8 (G): N 108.739 108.739 109.521 -0.782 RESID 8 (G): C 174.926 174.926 175.276 -0.350 RESID 8 (G): CA 47.496 47.496 46.193 1.303 RESID 8 (G): H 8.336 8.336 7.681 0.655 RESID 9 (L): N 121.062 121.062 123.011 -1.949 RESID 9 (L): HA 4.017 4.017 3.970 0.047 RESID 9 (L): C 178.353 178.353 178.858 -0.505 RESID 9 (L): CA 58.400 58.400 57.599 0.801 RESID 9 (L): CB 41.482 41.482 41.958 -0.476 RESID 9 (L): H 8.048 8.048 7.463 0.585 RESID 10 (V): N 117.880 117.880 116.271 1.609 RESID 10 (V): HA 3.516 3.516 3.770 -0.254 RESID 10 (V): C 177.957 177.957 178.013 -0.056 RESID 10 (V): CA 67.567 67.567 66.044 1.523 RESID 10 (V): CB 31.025 31.025 30.366 0.659 RESID 10 (V): H 8.104 8.104 8.115 -0.011 RESID 11 (G): N 106.151 106.151 108.044 -1.893 RESID 11 (G): C 174.564 174.564 175.352 -0.788 RESID 11 (G): CA 47.941 47.941 46.877 1.064 RESID 11 (G): H 8.312 8.312 7.650 0.662 RESID 12 (A): N 122.322 122.322 124.725 -2.403 RESID 12 (A): HA 4.028 4.028 4.265 -0.237 RESID 12 (A): C 178.920 178.920 179.731 -0.811 RESID 12 (A): CA 55.212 55.212 54.655 0.557 RESID 12 (A): CB 18.612 18.612 18.524 0.088 RESID 12 (A): H 8.185 8.185 7.910 0.276 RESID 13 (L): N 116.964 116.964 119.472 -2.508 RESID 13 (L): HA 3.892 3.892 4.057 -0.165 RESID 13 (L): C 178.578 178.578 179.256 -0.678 RESID 13 (L): CA 58.351 58.351 58.287 0.064 RESID 13 (L): CB 41.337 41.337 41.733 -0.396 RESID 13 (L): H 8.069 8.069 8.566 -0.497 RESID 14 (L): N 118.111 118.111 119.402 -1.291 RESID 14 (L): HA 3.910 3.910 4.038 -0.128 RESID 14 (L): C 178.524 178.524 178.960 -0.436 RESID 14 (L): CA 58.489 58.489 58.343 0.146 RESID 14 (L): CB 41.311 41.311 41.800 -0.489 RESID 14 (L): H 8.253 8.253 7.829 0.424 RESID 15 (L): N 118.412 118.412 120.032 -1.620 RESID 15 (L): HA 3.889 3.889 4.017 -0.128 RESID 15 (L): C 176.957 176.957 178.886 -1.929 RESID 15 (L): CA 58.555 58.555 58.622 -0.067 RESID 15 (L): CB 41.256 41.256 42.004 -0.748 RESID 15 (L): H 8.033 8.033 7.892 0.141 RESID 16 (L): N 116.904 116.904 119.901 -2.997 RESID 16 (L): C 178.339 178.339 178.845 -0.506 RESID 16 (L): CA 58.623 58.623 58.034 0.589 RESID 16 (L): CB 41.407 41.407 41.970 -0.563 RESID 16 (L): H 8.332 8.332 8.419 -0.087 RESID 17 (L): N 118.301 118.301 120.273 -1.972 RESID 17 (L): HA 3.913 3.913 4.031 -0.118 RESID 17 (L): C 178.442 178.442 178.620 -0.178 RESID 17 (L): CA 58.527 58.527 58.272 0.255 RESID 17 (L): CB 41.600 41.600 42.061 -0.461 RESID 17 (L): H 8.126 8.126 7.805 0.321 RESID 18 (V): N 117.796 117.796 119.047 -1.251 RESID 18 (V): HA 4.066 4.066 3.585 0.481 RESID 18 (V): C 177.848 177.848 177.992 -0.144 RESID 18 (V): CA 67.505 67.505 67.069 0.436 RESID 18 (V): CB 31.045 31.045 31.733 -0.688 RESID 18 (V): H 8.045 8.045 7.899 0.146 RESID 19 (V): N 119.307 119.307 119.914 -0.607 RESID 19 (V): HA 3.483 3.483 3.614 -0.131 RESID 19 (V): C 177.363 177.363 177.616 -0.253 RESID 19 (V): CA 67.414 67.414 66.604 0.810 RESID 19 (V): CB 31.107 31.107 31.404 -0.297 RESID 19 (V): H 8.182 8.182 8.050 0.132 RESID 20 (A): N 121.029 121.029 122.465 -1.436 RESID 20 (A): HA 3.911 3.911 4.104 -0.193 RESID 20 (A): C 179.329 179.329 179.198 0.131 RESID 20 (A): CA 55.860 55.860 55.135 0.725 RESID 20 (A): CB 18.228 18.228 18.445 -0.216 RESID 20 (A): H 8.512 8.512 7.910 0.602 RESID 21 (L): N 116.949 116.949 118.925 -1.976 RESID 21 (L): HA 3.935 3.935 4.100 -0.165 RESID 21 (L): C 178.913 178.913 179.277 -0.364 RESID 21 (L): CA 58.314 58.314 58.018 0.296 RESID 21 (L): CB 41.427 41.427 41.912 -0.485 RESID 21 (L): H 8.369 8.369 8.042 0.327 RESID 22 (G): N 106.554 106.554 107.738 -1.184 RESID 22 (G): C 175.186 175.186 176.502 -1.316 RESID 22 (G): CA 48.063 48.063 47.419 0.644 RESID 22 (G): H 8.514 8.514 8.342 0.172 RESID 23 (I): N 121.173 121.173 121.916 -0.743 RESID 23 (I): HA 3.725 3.725 3.922 -0.197 RESID 23 (I): C 178.148 178.148 178.479 -0.331 RESID 23 (I): CA 65.896 65.896 62.575 3.321 RESID 23 (I): CB 37.491 37.491 36.771 0.720 RESID 23 (I): H 8.561 8.561 8.258 0.303 RESID 24 (G): N 107.064 107.064 108.519 -1.455 RESID 24 (G): C 175.322 175.322 176.350 -1.028 RESID 24 (G): CA 48.072 48.072 47.282 0.790 RESID 24 (G): H 8.504 8.504 8.131 0.373 RESID 25 (L): N 121.163 121.163 121.852 -0.689 RESID 25 (L): HA 3.855 3.855 4.104 -0.249 RESID 25 (L): C 178.817 178.817 179.074 -0.257 RESID 25 (L): CA 58.334 58.334 56.997 1.337 RESID 25 (L): CB 41.680 41.680 42.051 -0.371 RESID 25 (L): H 8.470 8.470 7.900 0.570 RESID 26 (F): N 119.922 119.922 119.392 0.530 RESID 26 (F): HA 4.130 4.130 4.215 -0.085 RESID 26 (F): C 177.766 177.766 177.290 0.476 RESID 26 (F): CA 61.947 61.947 62.573 -0.626 RESID 26 (F): CB 39.516 39.516 39.528 -0.012 RESID 26 (F): H 8.116 8.116 8.008 0.108 RESID 27 (I): N 118.375 118.375 117.719 0.656 RESID 27 (I): HA 3.605 3.605 3.873 -0.268 RESID 27 (I): C 178.230 178.230 177.779 0.451 RESID 27 (I): CA 65.051 65.051 64.297 0.754 RESID 27 (I): CB 37.731 37.731 38.028 -0.297 RESID 27 (I): H 8.437 8.437 8.047 0.390 RESID 28 (R): N 119.543 119.543 119.133 0.410 RESID 28 (R): HA 4.081 4.081 4.189 -0.108 RESID 28 (R): C 178.053 178.053 178.413 -0.360 RESID 28 (R): CA 58.561 58.561 59.275 -0.714 RESID 28 (R): CB 29.874 29.874 30.134 -0.260 RESID 28 (R): H 7.992 7.992 8.095 -0.103 RESID 29 (R): N 118.146 118.146 117.290 0.856 RESID 29 (R): HA 4.088 4.088 4.235 -0.147 RESID 29 (R): C 177.462 177.462 178.191 -0.729 RESID 29 (R): CA 58.198 58.198 58.051 0.147 RESID 29 (R): CB 29.798 29.798 30.189 -0.391 RESID 29 (R): H 7.859 7.859 7.666 0.193 RESID 30 (R): N 118.271 118.271 118.796 -0.525 RESID 30 (R): HA 4.056 4.056 4.154 -0.098 RESID 30 (R): C 177.066 177.066 178.329 -1.263 RESID 30 (R): CA 57.870 57.870 58.614 -0.744 RESID 30 (R): CB 29.847 29.847 30.084 -0.237 RESID 30 (R): H 7.713 7.713 7.593 0.120 RESID 31 (H): N 118.215 118.215 117.913 0.302 RESID 31 (H): HA 4.498 4.498 4.365 0.133 RESID 31 (H): C 175.756 175.756 177.002 -1.246 RESID 31 (H): CA 57.302 57.302 59.925 -2.623 RESID 31 (H): CB 29.909 29.909 30.368 -0.459 RESID 31 (H): H 7.938 7.938 7.794 0.144 RESID 32 (I): N 120.536 120.536 115.819 4.717 RESID 32 (I): HA 3.950 3.950 4.054 -0.104 RESID 32 (I): C 176.861 176.861 177.287 -0.426 RESID 32 (I): CA 62.773 62.773 63.114 -0.341 RESID 32 (I): CB 38.340 38.340 37.978 0.362 RESID 32 (I): H 7.777 7.777 7.494 0.283 RESID 33 (V): N 121.940 121.940 116.714 5.226 RESID 33 (V): HA 3.935 3.935 4.022 -0.087 RESID 33 (V): C 176.438 176.438 176.066 0.372 RESID 33 (V): CA 63.444 63.444 62.046 1.398 RESID 33 (V): CB 32.271 32.271 31.933 0.338 RESID 33 (V): H 7.937 7.937 7.367 0.570 RESID 34 (R): N 122.674 122.674 121.282 1.392 RESID 34 (R): HA 3.945 3.945 4.412 -0.467 RESID 34 (R): C 176.291 176.291 175.577 0.714 RESID 34 (R): CA 55.683 55.683 55.307 0.376 RESID 34 (R): CB 30.456 30.456 32.056 -1.600 RESID 34 (R): H 7.942 7.942 7.421 0.521 RESID 35 (K): N 122.637 122.637 121.448 1.189 RESID 35 (K): HA 4.194 4.194 4.397 -0.203 RESID 35 (K): C 176.264 176.264 177.420 -1.156 RESID 35 (K): CA 56.610 56.610 56.059 0.551 RESID 35 (K): CB 30.291 30.291 33.070 -2.779 RESID 35 (K): H 8.004 8.004 8.466 -0.462 RESID 36 (R): N 120.653 120.653 121.379 -0.726 RESID 36 (R): HA 4.214 4.214 4.474 -0.260 RESID 36 (R): C 177.070 177.070 177.080 -0.010 RESID 36 (R): CA 56.979 56.979 57.018 -0.039 RESID 36 (R): CB 30.189 30.189 30.200 -0.011 RESID 36 (R): H 8.167 8.167 8.704 -0.537 RESID 37 (T): N 115.490 115.490 111.700 3.790 RESID 37 (T): HA 4.108 4.108 4.213 -0.105 RESID 37 (T): C 174.940 174.940 175.054 -0.114 RESID 37 (T): CA 63.600 63.600 64.561 -0.961 RESID 37 (T): CB 70.087 70.087 68.415 1.672 RESID 37 (T): H 7.919 7.919 8.145 -0.226 RESID 38 (L): N 123.746 123.746 120.715 3.031 RESID 38 (L): HA 4.165 4.165 4.336 -0.171 RESID 38 (L): C 176.817 176.817 177.699 -0.882 RESID 38 (L): CA 56.663 56.663 56.606 0.056 RESID 38 (L): CB 42.195 42.195 42.535 -0.340 RESID 38 (L): H 8.094 8.094 7.615 0.479 RESID 39 (R): N 118.747 118.747 117.508 1.239 RESID 39 (R): HA 4.150 4.150 4.169 -0.019 RESID 39 (R): C 176.790 176.790 178.150 -1.360 RESID 39 (R): CA 56.993 56.993 59.052 -2.059 RESID 39 (R): CB 29.753 29.753 30.811 -1.058 RESID 39 (R): H 7.747 7.747 7.674 0.073 RESID 40 (R): N 120.056 120.056 119.782 0.274 RESID 40 (R): HA 4.198 4.198 4.156 0.042 RESID 40 (R): C 176.971 176.971 177.660 -0.689 RESID 40 (R): CA 56.828 56.828 58.907 -2.079 RESID 40 (R): CB 30.258 30.258 30.265 -0.007 RESID 40 (R): H 8.001 8.001 7.864 0.137 RESID 41 (L): N 121.814 121.814 117.919 3.895 RESID 41 (L): HA 4.146 4.146 4.303 -0.157 RESID 41 (L): C 176.681 176.681 177.980 -1.299 RESID 41 (L): CA 56.244 56.244 55.691 0.553 RESID 41 (L): CB 42.051 42.051 42.202 -0.151 RESID 41 (L): H 8.004 8.004 7.432 0.572 RESID 42 (L): N 122.506 122.506 120.635 1.871 RESID 42 (L): HA 4.213 4.213 3.919 0.294 RESID 42 (L): C 177.251 177.251 178.138 -0.887 RESID 42 (L): CA 56.181 56.181 58.077 -1.896 RESID 42 (L): CB 42.265 42.265 42.063 0.202 RESID 42 (L): H 7.990 7.990 7.749 0.241 RESID 43 (Q): N 120.716 120.716 116.201 4.515 RESID 43 (Q): HA 4.115 4.115 4.201 -0.086 RESID 43 (Q): C 176.585 176.585 178.145 -1.560 RESID 43 (Q): CA 56.063 56.063 57.853 -1.790 RESID 43 (Q): CB 29.470 29.470 28.955 0.515 RESID 43 (Q): H 8.246 8.246 7.512 0.734 RESID 44 (E): N 121.318 121.318 120.532 0.786 RESID 44 (E): HA 4.159 4.159 4.164 -0.005 RESID 44 (E): C 176.916 176.916 178.749 -1.833 RESID 44 (E): CA 56.561 56.561 59.316 -2.755 RESID 44 (E): CB 30.306 30.306 29.609 0.697 RESID 44 (E): H 8.073 8.073 8.346 -0.273 RESID 45 (R): N 120.626 120.626 117.117 3.509 RESID 45 (R): HA 4.186 4.186 4.356 -0.170 RESID 45 (R): C 177.653 177.653 177.927 -0.274 RESID 45 (R): CA 57.486 57.486 56.796 0.690 RESID 45 (R): CB 30.299 30.299 30.366 -0.067 RESID 45 (R): H 7.953 7.953 8.196 -0.243 RESID 46 (E): N 120.256 120.256 119.417 0.839 RESID 46 (E): HA 4.162 4.162 4.143 0.019 RESID 46 (E): C 176.261 176.261 177.054 -0.793 RESID 46 (E): CA 56.959 56.959 59.024 -2.065 RESID 46 (E): CB 30.337 30.337 29.945 0.392 RESID 46 (E): H 8.070 8.070 7.966 0.104 RESID 47 (L): N 123.451 123.451 117.409 6.042 RESID 47 (L): HA 4.282 4.282 4.525 -0.243 RESID 47 (L): C 177.005 177.005 175.787 1.218 RESID 47 (L): CA 55.520 55.520 55.047 0.473 RESID 47 (L): CB 42.168 42.168 43.678 -1.510 RESID 47 (L): H 8.065 8.065 7.977 0.088 RESID 48 (V): N 119.974 119.974 119.464 0.510 RESID 48 (V): HA 4.096 4.096 4.235 -0.139 RESID 48 (V): C 175.885 175.885 175.087 0.798 RESID 48 (V): CA 62.191 62.191 61.266 0.925 RESID 48 (V): CB 32.969 32.969 32.602 0.367 RESID 48 (V): H 7.796 7.796 7.374 0.422 RESID 49 (E): N 125.448 125.448 121.656 3.792 RESID 49 (E): HA 4.509 4.509 4.572 -0.062 RESID 49 (E): CA 54.618 54.618 53.598 1.020 RESID 49 (E): CB 29.785 29.785 30.418 -0.633 RESID 49 (E): H 8.188 8.188 7.812 0.376 RESID 50 (P): HA 4.418 4.418 4.481 -0.063 RESID 50 (P): CA 63.417 63.417 63.127 0.290 RESID 50 (P): CB 32.306 32.306 32.238 0.068 RESID 51 (L): N 121.670 121.670 125.451 -3.781 RESID 51 (L): HA 4.357 4.357 4.648 -0.291 RESID 51 (L): C 177.565 177.565 176.227 1.338 RESID 51 (L): CA 55.356 55.356 55.193 0.163 RESID 51 (L): CB 42.397 42.397 42.240 0.157 RESID 51 (L): H 8.133 8.133 8.367 -0.234 RESID 52 (T): N 116.165 116.165 115.024 1.141 RESID 52 (T): HA 4.536 4.536 4.750 -0.214 RESID 52 (T): CA 59.829 59.829 59.300 0.529 RESID 52 (T): CB 69.776 69.776 70.538 -0.762 RESID 52 (T): H 7.990 7.990 7.819 0.171 RESID 53 (P): HA 4.573 4.573 4.663 -0.090 RESID 53 (P): C 177.264 177.264 176.754 0.510 RESID 53 (P): CA 63.591 63.591 62.823 0.768 RESID 53 (P): CB 32.080 32.080 32.099 -0.019 RESID 54 (S): N 115.163 115.163 119.024 -3.861 RESID 54 (S): HA 4.380 4.380 4.491 -0.111 RESID 54 (S): C 175.407 175.407 174.335 1.072 RESID 54 (S): CA 58.774 58.774 58.591 0.183 RESID 54 (S): CB 63.925 63.925 64.236 -0.311 RESID 54 (S): H 8.162 8.162 8.585 -0.423 RESID 55 (G): N 110.787 110.787 108.185 2.602 RESID 55 (G): C 174.261 174.261 173.510 0.751 RESID 55 (G): CA 45.723 45.723 45.582 0.141 RESID 55 (G): H 8.242 8.242 7.817 0.425 RESID 56 (E): N 120.524 120.524 122.216 -1.692 RESID 56 (E): HA 4.196 4.196 4.496 -0.300 RESID 56 (E): CA 56.986 56.986 56.795 0.191 RESID 56 (E): CB 30.148 30.148 30.946 -0.798 RESID 56 (E): H 8.019 8.019 8.422 -0.403 RESID 57 (K): N 120.875 120.875 120.427 0.448 RESID 57 (K): HA 4.242 4.242 4.321 -0.079 RESID 57 (K): C 177.851 177.851 178.088 -0.237 RESID 57 (K): CA 57.479 57.479 57.776 -0.297 RESID 57 (K): CB 30.052 30.052 32.715 -2.663 RESID 57 (K): H 8.184 8.184 8.132 0.052 RESID 58 (L): N 120.349 120.349 117.940 2.409 RESID 58 (L): HA 4.230 4.230 4.281 -0.051 RESID 58 (L): CA 56.343 56.343 55.398 0.945 RESID 58 (L): CB 41.893 41.893 42.658 -0.765 RESID 58 (L): H 7.939 7.939 7.916 0.023 RESID 59 (W): N 119.202 119.202 119.363 -0.161 RESID 59 (W): HA 4.604 4.604 4.864 -0.260 RESID 59 (W): C 175.800 175.800 175.576 0.224 RESID 59 (W): CA 56.816 56.816 56.494 0.322 RESID 59 (W): CB 29.371 29.371 31.405 -2.034 RESID 59 (W): H 8.036 8.036 7.661 0.375 N HA C CA CB H RESID 3 (P): ----- -0.253 ----- 0.442 -0.483 ----- RESID 4 (S): ----- -0.017 0.026 -0.763 0.560 ----- RESID 5 (I): 0.403 0.010 -0.713 -0.363 0.520 0.523 RESID 6 (A): 1.325 -0.179 -0.836 -0.024 0.845 0.065 RESID 7 (T): -1.766 0.208 -0.186 -0.462 -0.163 0.006 RESID 8 (G): -0.782 ----- -0.350 1.303 ----- 0.655 RESID 9 (L): -1.949 0.047 -0.505 0.801 -0.476 0.585 RESID 10 (V): 1.609 -0.254 -0.056 1.523 0.659 -0.011 RESID 11 (G): -1.893 ----- -0.788 1.064 ----- 0.662 RESID 12 (A): -2.403 -0.237 -0.811 0.557 0.088 0.276 RESID 13 (L): -2.508 -0.165 -0.678 0.064 -0.396 -0.497 RESID 14 (L): -1.291 -0.128 -0.436 0.146 -0.489 0.424 RESID 15 (L): -1.620 -0.128 -1.929 -0.067 -0.748 0.141 RESID 16 (L): -2.997 ----- -0.506 0.589 -0.563 -0.087 RESID 17 (L): -1.972 -0.118 -0.178 0.255 -0.461 0.321 RESID 18 (V): -1.251 0.481 -0.144 0.436 -0.688 0.146 RESID 19 (V): -0.607 -0.131 -0.253 0.810 -0.297 0.132 RESID 20 (A): -1.436 -0.193 0.131 0.725 -0.216 0.602 RESID 21 (L): -1.976 -0.165 -0.364 0.296 -0.485 0.327 RESID 22 (G): -1.184 ----- -1.316 0.644 ----- 0.172 RESID 23 (I): -0.743 -0.197 -0.331 3.321 0.720 0.303 RESID 24 (G): -1.455 ----- -1.028 0.790 ----- 0.373 RESID 25 (L): -0.689 -0.249 -0.257 1.337 -0.371 0.570 RESID 26 (F): 0.530 -0.085 0.476 -0.626 -0.012 0.108 RESID 27 (I): 0.656 -0.268 0.451 0.754 -0.297 0.390 RESID 28 (R): 0.410 -0.108 -0.360 -0.714 -0.260 -0.103 RESID 29 (R): 0.856 -0.147 -0.729 0.147 -0.391 0.193 RESID 30 (R): -0.525 -0.098 -1.263 -0.744 -0.237 0.120 RESID 31 (H): 0.302 0.133 -1.246 -2.623 -0.459 0.144 RESID 32 (I): 4.717 -0.104 -0.426 -0.341 0.362 0.283 RESID 33 (V): 5.226 -0.087 0.372 1.398 0.338 0.570 RESID 34 (R): 1.392 -0.467 0.714 0.376 -1.600 0.521 RESID 35 (K): 1.189 -0.203 -1.156 0.551 -2.779 -0.462 RESID 36 (R): -0.726 -0.260 -0.010 -0.039 -0.011 -0.537 RESID 37 (T): 3.790 -0.105 -0.114 -0.961 1.672 -0.226 RESID 38 (L): 3.031 -0.171 -0.882 0.056 -0.340 0.479 RESID 39 (R): 1.239 -0.019 -1.360 -2.059 -1.058 0.073 RESID 40 (R): 0.274 0.042 -0.689 -2.079 -0.007 0.137 RESID 41 (L): 3.895 -0.157 -1.299 0.553 -0.151 0.572 RESID 42 (L): 1.871 0.294 -0.887 -1.896 0.202 0.241 RESID 43 (Q): 4.515 -0.086 -1.560 -1.790 0.515 0.734 RESID 44 (E): 0.786 -0.005 -1.833 -2.755 0.697 -0.273 RESID 45 (R): 3.509 -0.170 -0.274 0.690 -0.067 -0.243 RESID 46 (E): 0.839 0.019 -0.793 -2.065 0.392 0.104 RESID 47 (L): 6.042 -0.243 1.218 0.473 -1.510 0.088 RESID 48 (V): 0.510 -0.139 0.798 0.925 0.367 0.422 RESID 49 (E): 3.792 -0.062 ----- 1.020 -0.633 0.376 RESID 50 (P): ----- -0.063 ----- 0.290 0.068 ----- RESID 51 (L): -3.781 -0.291 1.338 0.163 0.157 -0.234 RESID 52 (T): 1.141 -0.214 ----- 0.529 -0.762 0.171 RESID 53 (P): ----- -0.090 0.510 0.768 -0.019 ----- RESID 54 (S): -3.861 -0.111 1.072 0.183 -0.311 -0.423 RESID 55 (G): 2.602 ----- 0.751 0.141 ----- 0.425 RESID 56 (E): -1.692 -0.300 ----- 0.191 -0.798 -0.403 RESID 57 (K): 0.448 -0.079 -0.237 -0.297 -2.663 0.052 RESID 58 (L): 2.409 -0.051 ----- 0.945 -0.765 0.023 RESID 59 (W): -0.161 -0.260 0.224 0.322 -2.034 0.375 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 54 Average Difference: -0.517 +/- 2.515 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 57 Average Difference: 0.119 +/- 0.154 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 51 Average Difference: 0.367 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 58 Average Difference: -0.064 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 53 Average Difference: 0.196 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 54 Average Difference: -0.173 +/- 0.321 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 119.781 8.210 RESID 2 (I): HA 4.378 4.378 4.764 -0.386 RESID 2 (I): CA 57.034 57.034 59.234 -2.200 RESID 2 (I): CB 43.310 43.310 39.443 3.867 RESID 2 (I): H 7.664 7.664 8.544 -0.880 RESID 3 (P): HA 4.348 4.348 4.665 -0.317 RESID 3 (P): CA 63.373 63.373 62.403 0.970 RESID 3 (P): CB 32.206 32.206 34.095 -1.889 RESID 4 (S): HA 4.348 4.348 4.250 0.098 RESID 4 (S): C 175.984 175.984 176.285 -0.301 RESID 4 (S): CA 59.529 59.529 59.515 0.014 RESID 4 (S): CB 63.804 63.804 63.277 0.527 RESID 5 (I): N 120.706 120.706 120.648 0.058 RESID 5 (I): HA 3.996 3.996 3.993 0.003 RESID 5 (I): C 176.210 176.210 176.938 -0.728 RESID 5 (I): CA 62.595 62.595 62.630 -0.035 RESID 5 (I): CB 38.248 38.248 37.830 0.418 RESID 5 (I): H 8.271 8.271 7.721 0.550 RESID 6 (A): N 123.151 123.151 121.737 1.414 RESID 6 (A): HA 4.107 4.107 4.288 -0.181 RESID 6 (A): C 178.346 178.346 179.177 -0.831 RESID 6 (A): CA 54.832 54.832 54.816 0.017 RESID 6 (A): CB 19.276 19.276 18.409 0.867 RESID 6 (A): H 7.928 7.928 7.881 0.047 RESID 7 (T): N 112.925 112.925 114.784 -1.859 RESID 7 (T): HA 4.146 4.146 3.936 0.210 RESID 7 (T): C 176.776 176.776 176.949 -0.173 RESID 7 (T): CA 66.156 66.156 66.646 -0.490 RESID 7 (T): CB 68.443 68.443 68.599 -0.156 RESID 7 (T): H 7.753 7.753 7.755 -0.002 RESID 8 (G): N 108.739 108.739 109.455 -0.716 RESID 8 (G): C 174.926 174.926 175.279 -0.353 RESID 8 (G): CA 47.496 47.496 46.178 1.318 RESID 8 (G): H 8.336 8.336 7.719 0.617 RESID 9 (L): N 121.062 121.062 122.986 -1.924 RESID 9 (L): HA 4.017 4.017 3.972 0.045 RESID 9 (L): C 178.353 178.353 178.860 -0.507 RESID 9 (L): CA 58.400 58.400 57.592 0.808 RESID 9 (L): CB 41.482 41.482 41.958 -0.476 RESID 9 (L): H 8.048 8.048 7.459 0.589 RESID 10 (V): N 117.880 117.880 116.303 1.577 RESID 10 (V): HA 3.516 3.516 3.768 -0.252 RESID 10 (V): C 177.957 177.957 178.009 -0.052 RESID 10 (V): CA 67.567 67.567 66.048 1.519 RESID 10 (V): CB 31.025 31.025 30.367 0.658 RESID 10 (V): H 8.104 8.104 8.122 -0.018 RESID 11 (G): N 106.151 106.151 108.051 -1.900 RESID 11 (G): C 174.564 174.564 175.362 -0.798 RESID 11 (G): CA 47.941 47.941 46.861 1.080 RESID 11 (G): H 8.312 8.312 7.647 0.665 RESID 12 (A): N 122.322 122.322 124.678 -2.356 RESID 12 (A): HA 4.028 4.028 4.264 -0.236 RESID 12 (A): C 178.920 178.920 179.748 -0.828 RESID 12 (A): CA 55.212 55.212 54.653 0.559 RESID 12 (A): CB 18.612 18.612 18.527 0.085 RESID 12 (A): H 8.185 8.185 7.910 0.275 RESID 13 (L): N 116.964 116.964 119.492 -2.528 RESID 13 (L): HA 3.892 3.892 4.066 -0.174 RESID 13 (L): C 178.578 178.578 179.225 -0.647 RESID 13 (L): CA 58.351 58.351 58.240 0.111 RESID 13 (L): CB 41.337 41.337 41.762 -0.425 RESID 13 (L): H 8.069 8.069 8.568 -0.499 RESID 14 (L): N 118.111 118.111 119.504 -1.393 RESID 14 (L): HA 3.910 3.910 4.027 -0.117 RESID 14 (L): C 178.524 178.524 178.938 -0.414 RESID 14 (L): CA 58.489 58.489 58.360 0.129 RESID 14 (L): CB 41.311 41.311 41.792 -0.481 RESID 14 (L): H 8.253 8.253 7.836 0.417 RESID 15 (L): N 118.412 118.412 120.015 -1.603 RESID 15 (L): HA 3.889 3.889 4.009 -0.120 RESID 15 (L): C 176.957 176.957 178.937 -1.980 RESID 15 (L): CA 58.555 58.555 58.633 -0.078 RESID 15 (L): CB 41.256 41.256 41.965 -0.709 RESID 15 (L): H 8.033 8.033 7.890 0.143 RESID 16 (L): N 116.904 116.904 119.870 -2.966 RESID 16 (L): C 178.339 178.339 178.782 -0.443 RESID 16 (L): CA 58.623 58.623 58.082 0.541 RESID 16 (L): CB 41.407 41.407 41.932 -0.525 RESID 16 (L): H 8.332 8.332 8.330 0.002 RESID 17 (L): N 118.301 118.301 120.249 -1.948 RESID 17 (L): HA 3.913 3.913 4.031 -0.118 RESID 17 (L): C 178.442 178.442 178.647 -0.205 RESID 17 (L): CA 58.527 58.527 58.340 0.188 RESID 17 (L): CB 41.600 41.600 42.011 -0.411 RESID 17 (L): H 8.126 8.126 7.832 0.294 RESID 18 (V): N 117.796 117.796 119.239 -1.443 RESID 18 (V): HA 4.066 4.066 3.632 0.434 RESID 18 (V): C 177.848 177.848 178.154 -0.306 RESID 18 (V): CA 67.505 67.505 66.848 0.657 RESID 18 (V): CB 31.045 31.045 31.621 -0.576 RESID 18 (V): H 8.045 8.045 7.928 0.117 RESID 19 (V): N 119.307 119.307 119.931 -0.624 RESID 19 (V): HA 3.483 3.483 3.671 -0.188 RESID 19 (V): C 177.363 177.363 177.848 -0.485 RESID 19 (V): CA 67.414 67.414 66.335 1.079 RESID 19 (V): CB 31.107 31.107 30.746 0.361 RESID 19 (V): H 8.182 8.182 8.086 0.096 RESID 20 (A): N 121.029 121.029 122.585 -1.556 RESID 20 (A): HA 3.911 3.911 4.116 -0.205 RESID 20 (A): C 179.329 179.329 179.896 -0.567 RESID 20 (A): CA 55.860 55.860 55.198 0.662 RESID 20 (A): CB 18.228 18.228 18.326 -0.098 RESID 20 (A): H 8.512 8.512 7.933 0.579 RESID 21 (L): N 116.949 116.949 119.475 -2.526 RESID 21 (L): HA 3.935 3.935 4.117 -0.182 RESID 21 (L): C 178.913 178.913 179.046 -0.133 RESID 21 (L): CA 58.314 58.314 57.663 0.651 RESID 21 (L): CB 41.427 41.427 41.937 -0.510 RESID 21 (L): H 8.369 8.369 8.125 0.244 RESID 22 (G): N 106.554 106.554 107.960 -1.406 RESID 22 (G): C 175.186 175.186 176.262 -1.076 RESID 22 (G): CA 48.063 48.063 47.400 0.663 RESID 22 (G): H 8.514 8.514 8.142 0.372 RESID 23 (I): N 121.173 121.173 122.084 -0.911 RESID 23 (I): HA 3.725 3.725 3.773 -0.048 RESID 23 (I): C 178.148 178.148 178.228 -0.080 RESID 23 (I): CA 65.896 65.896 64.835 1.061 RESID 23 (I): CB 37.491 37.491 37.730 -0.238 RESID 23 (I): H 8.561 8.561 8.197 0.364 RESID 24 (G): N 107.064 107.064 108.158 -1.094 RESID 24 (G): C 175.322 175.322 176.875 -1.553 RESID 24 (G): CA 48.072 48.072 47.105 0.967 RESID 24 (G): H 8.504 8.504 8.208 0.296 RESID 25 (L): N 121.163 121.163 122.886 -1.723 RESID 25 (L): HA 3.855 3.855 4.109 -0.254 RESID 25 (L): C 178.817 178.817 178.770 0.047 RESID 25 (L): CA 58.334 58.334 57.210 1.124 RESID 25 (L): CB 41.680 41.680 42.061 -0.381 RESID 25 (L): H 8.470 8.470 8.114 0.356 RESID 26 (F): N 119.922 119.922 119.869 0.053 RESID 26 (F): HA 4.130 4.130 4.241 -0.111 RESID 26 (F): C 177.766 177.766 177.787 -0.021 RESID 26 (F): CA 61.947 61.947 62.582 -0.635 RESID 26 (F): CB 39.516 39.516 39.417 0.099 RESID 26 (F): H 8.116 8.116 8.141 -0.025 RESID 27 (I): N 118.375 118.375 118.821 -0.446 RESID 27 (I): HA 3.605 3.605 3.936 -0.331 RESID 27 (I): C 178.230 178.230 178.083 0.147 RESID 27 (I): CA 65.051 65.051 62.666 2.385 RESID 27 (I): CB 37.731 37.731 36.953 0.778 RESID 27 (I): H 8.437 8.437 8.457 -0.020 RESID 28 (R): N 119.543 119.543 119.276 0.267 RESID 28 (R): HA 4.081 4.081 4.092 -0.011 RESID 28 (R): C 178.053 178.053 178.321 -0.268 RESID 28 (R): CA 58.561 58.561 59.388 -0.827 RESID 28 (R): CB 29.874 29.874 30.045 -0.171 RESID 28 (R): H 7.992 7.992 8.136 -0.144 RESID 29 (R): N 118.146 118.146 117.054 1.092 RESID 29 (R): HA 4.088 4.088 4.238 -0.150 RESID 29 (R): C 177.462 177.462 178.288 -0.826 RESID 29 (R): CA 58.198 58.198 58.335 -0.137 RESID 29 (R): CB 29.798 29.798 30.308 -0.510 RESID 29 (R): H 7.859 7.859 7.586 0.273 RESID 30 (R): N 118.271 118.271 118.023 0.248 RESID 30 (R): HA 4.056 4.056 4.366 -0.310 RESID 30 (R): C 177.066 177.066 177.931 -0.865 RESID 30 (R): CA 57.870 57.870 58.227 -0.357 RESID 30 (R): CB 29.847 29.847 30.633 -0.785 RESID 30 (R): H 7.713 7.713 7.654 0.059 RESID 31 (H): N 118.215 118.215 119.447 -1.232 RESID 31 (H): HA 4.498 4.498 4.412 0.086 RESID 31 (H): C 175.756 175.756 176.546 -0.790 RESID 31 (H): CA 57.302 57.302 59.093 -1.791 RESID 31 (H): CB 29.909 29.909 30.061 -0.152 RESID 31 (H): H 7.938 7.938 8.039 -0.101 RESID 32 (I): N 120.536 120.536 118.438 2.098 RESID 32 (I): HA 3.950 3.950 3.968 -0.018 RESID 32 (I): C 176.861 176.861 176.475 0.386 RESID 32 (I): CA 62.773 62.773 63.313 -0.540 RESID 32 (I): CB 38.340 38.340 37.764 0.576 RESID 32 (I): H 7.777 7.777 7.663 0.114 RESID 33 (V): N 121.940 121.940 118.837 3.103 RESID 33 (V): HA 3.935 3.935 4.044 -0.109 RESID 33 (V): C 176.438 176.438 176.286 0.152 RESID 33 (V): CA 63.444 63.444 63.769 -0.325 RESID 33 (V): CB 32.271 32.271 32.417 -0.146 RESID 33 (V): H 7.937 7.937 7.302 0.635 RESID 34 (R): N 122.674 122.674 120.127 2.547 RESID 34 (R): HA 3.945 3.945 4.552 -0.607 RESID 34 (R): C 176.291 176.291 174.912 1.379 RESID 34 (R): CA 55.683 55.683 55.564 0.119 RESID 34 (R): CB 30.456 30.456 31.968 -1.512 RESID 34 (R): H 7.942 7.942 7.406 0.536 RESID 35 (K): N 122.637 122.637 121.223 1.414 RESID 35 (K): HA 4.194 4.194 4.366 -0.172 RESID 35 (K): C 176.264 176.264 176.262 0.002 RESID 35 (K): CA 56.610 56.610 57.190 -0.580 RESID 35 (K): CB 30.291 30.291 34.202 -3.911 RESID 35 (K): H 8.004 8.004 8.534 -0.530 RESID 36 (R): N 120.653 120.653 117.059 3.594 RESID 36 (R): HA 4.214 4.214 4.661 -0.447 RESID 36 (R): C 177.070 177.070 176.459 0.611 RESID 36 (R): CA 56.979 56.979 55.556 1.423 RESID 36 (R): CB 30.189 30.189 31.309 -1.120 RESID 36 (R): H 8.167 8.167 8.238 -0.071 RESID 37 (T): N 115.490 115.490 113.187 2.303 RESID 37 (T): HA 4.108 4.108 4.215 -0.107 RESID 37 (T): C 174.940 174.940 175.159 -0.219 RESID 37 (T): CA 63.600 63.600 64.097 -0.497 RESID 37 (T): CB 70.087 70.087 69.288 0.798 RESID 37 (T): H 7.919 7.919 7.844 0.075 RESID 38 (L): N 123.746 123.746 121.405 2.341 RESID 38 (L): HA 4.165 4.165 4.394 -0.229 RESID 38 (L): C 176.817 176.817 178.613 -1.796 RESID 38 (L): CA 56.663 56.663 56.306 0.357 RESID 38 (L): CB 42.195 42.195 41.629 0.566 RESID 38 (L): H 8.094 8.094 8.103 -0.009 RESID 39 (R): N 118.747 118.747 118.354 0.393 RESID 39 (R): HA 4.150 4.150 4.047 0.103 RESID 39 (R): C 176.790 176.790 178.853 -2.063 RESID 39 (R): CA 56.993 56.993 59.724 -2.731 RESID 39 (R): CB 29.753 29.753 29.746 0.007 RESID 39 (R): H 7.747 7.747 8.521 -0.774 RESID 40 (R): N 120.056 120.056 118.366 1.690 RESID 40 (R): HA 4.198 4.198 4.141 0.057 RESID 40 (R): C 176.971 176.971 177.217 -0.246 RESID 40 (R): CA 56.828 56.828 58.791 -1.963 RESID 40 (R): CB 30.258 30.258 30.071 0.187 RESID 40 (R): H 8.001 8.001 7.781 0.220 RESID 41 (L): N 121.814 121.814 117.545 4.269 RESID 41 (L): HA 4.146 4.146 4.413 -0.267 RESID 41 (L): C 176.681 176.681 177.982 -1.301 RESID 41 (L): CA 56.244 56.244 55.705 0.539 RESID 41 (L): CB 42.051 42.051 43.111 -1.060 RESID 41 (L): H 8.004 8.004 7.782 0.222 RESID 42 (L): N 122.506 122.506 120.983 1.523 RESID 42 (L): HA 4.213 4.213 4.126 0.087 RESID 42 (L): C 177.251 177.251 178.309 -1.058 RESID 42 (L): CA 56.181 56.181 58.110 -1.929 RESID 42 (L): CB 42.265 42.265 42.528 -0.263 RESID 42 (L): H 7.990 7.990 8.980 -0.990 RESID 43 (Q): N 120.716 120.716 116.653 4.063 RESID 43 (Q): HA 4.115 4.115 4.075 0.040 RESID 43 (Q): C 176.585 176.585 177.951 -1.366 RESID 43 (Q): CA 56.063 56.063 58.053 -1.990 RESID 43 (Q): CB 29.470 29.470 28.566 0.904 RESID 43 (Q): H 8.246 8.246 8.098 0.148 RESID 44 (E): N 121.318 121.318 119.461 1.857 RESID 44 (E): HA 4.159 4.159 4.207 -0.048 RESID 44 (E): C 176.916 176.916 178.314 -1.398 RESID 44 (E): CA 56.561 56.561 58.474 -1.913 RESID 44 (E): CB 30.306 30.306 29.870 0.436 RESID 44 (E): H 8.073 8.073 7.781 0.292 RESID 45 (R): N 120.626 120.626 117.294 3.332 RESID 45 (R): HA 4.186 4.186 4.426 -0.240 RESID 45 (R): C 177.653 177.653 178.621 -0.968 RESID 45 (R): CA 57.486 57.486 56.653 0.833 RESID 45 (R): CB 30.299 30.299 30.306 -0.007 RESID 45 (R): H 7.953 7.953 7.587 0.366 RESID 46 (E): N 120.256 120.256 120.450 -0.194 RESID 46 (E): HA 4.162 4.162 4.244 -0.082 RESID 46 (E): C 176.261 176.261 177.090 -0.829 RESID 46 (E): CA 56.959 56.959 59.019 -2.060 RESID 46 (E): CB 30.337 30.337 29.737 0.600 RESID 46 (E): H 8.070 8.070 7.793 0.277 RESID 47 (L): N 123.451 123.451 118.183 5.268 RESID 47 (L): HA 4.282 4.282 4.465 -0.183 RESID 47 (L): C 177.005 177.005 176.386 0.619 RESID 47 (L): CA 55.520 55.520 54.887 0.633 RESID 47 (L): CB 42.168 42.168 41.871 0.297 RESID 47 (L): H 8.065 8.065 7.831 0.234 RESID 48 (V): N 119.974 119.974 118.646 1.328 RESID 48 (V): HA 4.096 4.096 4.351 -0.255 RESID 48 (V): C 175.885 175.885 174.896 0.989 RESID 48 (V): CA 62.191 62.191 61.357 0.834 RESID 48 (V): CB 32.969 32.969 31.502 1.467 RESID 48 (V): H 7.796 7.796 7.267 0.529 RESID 49 (E): N 125.448 125.448 122.861 2.587 RESID 49 (E): HA 4.509 4.509 4.809 -0.300 RESID 49 (E): CA 54.618 54.618 53.270 1.348 RESID 49 (E): CB 29.785 29.785 31.065 -1.280 RESID 49 (E): H 8.188 8.188 8.191 -0.003 RESID 50 (P): HA 4.418 4.418 4.533 -0.115 RESID 50 (P): CA 63.417 63.417 63.159 0.258 RESID 50 (P): CB 32.306 32.306 32.177 0.129 RESID 51 (L): N 121.670 121.670 125.669 -3.999 RESID 51 (L): HA 4.357 4.357 4.657 -0.300 RESID 51 (L): C 177.565 177.565 176.127 1.438 RESID 51 (L): CA 55.356 55.356 55.255 0.101 RESID 51 (L): CB 42.397 42.397 42.328 0.069 RESID 51 (L): H 8.133 8.133 8.391 -0.258 RESID 52 (T): N 116.165 116.165 114.939 1.226 RESID 52 (T): HA 4.536 4.536 4.731 -0.195 RESID 52 (T): CA 59.829 59.829 59.243 0.586 RESID 52 (T): CB 69.776 69.776 70.513 -0.737 RESID 52 (T): H 7.990 7.990 7.902 0.088 RESID 53 (P): HA 4.573 4.573 4.543 0.030 RESID 53 (P): C 177.264 177.264 176.784 0.480 RESID 53 (P): CA 63.591 63.591 62.797 0.794 RESID 53 (P): CB 32.080 32.080 31.920 0.160 RESID 54 (S): N 115.163 115.163 114.843 0.320 RESID 54 (S): HA 4.380 4.380 4.175 0.205 RESID 54 (S): C 175.407 175.407 174.532 0.875 RESID 54 (S): CA 58.774 58.774 59.272 -0.498 RESID 54 (S): CB 63.925 63.925 62.889 1.036 RESID 54 (S): H 8.162 8.162 8.803 -0.641 RESID 55 (G): N 110.787 110.787 108.400 2.387 RESID 55 (G): C 174.261 174.261 172.803 1.458 RESID 55 (G): CA 45.723 45.723 44.831 0.892 RESID 55 (G): H 8.242 8.242 7.612 0.630 RESID 56 (E): N 120.524 120.524 120.747 -0.223 RESID 56 (E): HA 4.196 4.196 4.516 -0.320 RESID 56 (E): CA 56.986 56.986 54.394 2.592 RESID 56 (E): CB 30.148 30.148 32.236 -2.088 RESID 56 (E): H 8.019 8.019 8.759 -0.740 RESID 57 (K): N 120.875 120.875 121.607 -0.732 RESID 57 (K): HA 4.242 4.242 3.888 0.354 RESID 57 (K): C 177.851 177.851 177.161 0.690 RESID 57 (K): CA 57.479 57.479 58.358 -0.878 RESID 57 (K): CB 30.052 30.052 32.193 -2.141 RESID 57 (K): H 8.184 8.184 8.514 -0.330 RESID 58 (L): N 120.349 120.349 118.829 1.520 RESID 58 (L): HA 4.230 4.230 4.135 0.095 RESID 58 (L): CA 56.343 56.343 56.893 -0.550 RESID 58 (L): CB 41.893 41.893 41.383 0.510 RESID 58 (L): H 7.939 7.939 7.993 -0.054 RESID 59 (W): N 119.202 119.202 114.836 4.366 RESID 59 (W): HA 4.604 4.604 4.894 -0.290 RESID 59 (W): C 175.800 175.800 176.045 -0.245 RESID 59 (W): CA 56.816 56.816 56.614 0.202 RESID 59 (W): CB 29.371 29.371 30.244 -0.873 RESID 59 (W): H 8.036 8.036 7.338 0.698 N HA C CA CB H RESID 3 (P): ----- -0.317 ----- 0.970 -1.889 ----- RESID 4 (S): ----- 0.098 -0.301 0.014 0.527 ----- RESID 5 (I): 0.058 0.003 -0.728 -0.035 0.418 0.550 RESID 6 (A): 1.414 -0.181 -0.831 0.017 0.867 0.047 RESID 7 (T): -1.859 0.210 -0.173 -0.490 -0.156 -0.002 RESID 8 (G): -0.716 ----- -0.353 1.318 ----- 0.617 RESID 9 (L): -1.924 0.045 -0.507 0.808 -0.476 0.589 RESID 10 (V): 1.577 -0.252 -0.052 1.519 0.658 -0.018 RESID 11 (G): -1.900 ----- -0.798 1.080 ----- 0.665 RESID 12 (A): -2.356 -0.236 -0.828 0.559 0.085 0.275 RESID 13 (L): -2.528 -0.174 -0.647 0.111 -0.425 -0.499 RESID 14 (L): -1.393 -0.117 -0.414 0.129 -0.481 0.417 RESID 15 (L): -1.603 -0.120 -1.980 -0.078 -0.709 0.143 RESID 16 (L): -2.966 ----- -0.443 0.541 -0.525 0.002 RESID 17 (L): -1.948 -0.118 -0.205 0.188 -0.411 0.294 RESID 18 (V): -1.443 0.434 -0.306 0.657 -0.576 0.117 RESID 19 (V): -0.624 -0.188 -0.485 1.079 0.361 0.096 RESID 20 (A): -1.556 -0.205 -0.567 0.662 -0.098 0.579 RESID 21 (L): -2.526 -0.182 -0.133 0.651 -0.510 0.244 RESID 22 (G): -1.406 ----- -1.076 0.663 ----- 0.372 RESID 23 (I): -0.911 -0.048 -0.080 1.061 -0.238 0.364 RESID 24 (G): -1.094 ----- -1.553 0.967 ----- 0.296 RESID 25 (L): -1.723 -0.254 0.047 1.124 -0.381 0.356 RESID 26 (F): 0.053 -0.111 -0.021 -0.635 0.099 -0.025 RESID 27 (I): -0.446 -0.331 0.147 2.385 0.778 -0.020 RESID 28 (R): 0.267 -0.011 -0.268 -0.827 -0.171 -0.144 RESID 29 (R): 1.092 -0.150 -0.826 -0.137 -0.510 0.273 RESID 30 (R): 0.248 -0.310 -0.865 -0.357 -0.785 0.059 RESID 31 (H): -1.232 0.086 -0.790 -1.791 -0.152 -0.101 RESID 32 (I): 2.098 -0.018 0.386 -0.540 0.576 0.114 RESID 33 (V): 3.103 -0.109 0.152 -0.325 -0.146 0.635 RESID 34 (R): 2.547 -0.607 1.379 0.119 -1.512 0.536 RESID 35 (K): 1.414 -0.172 0.002 -0.580 -3.911 -0.530 RESID 36 (R): 3.594 -0.447 0.611 1.423 -1.120 -0.071 RESID 37 (T): 2.303 -0.107 -0.219 -0.497 0.798 0.075 RESID 38 (L): 2.341 -0.229 -1.796 0.357 0.566 -0.009 RESID 39 (R): 0.393 0.103 -2.063 -2.731 0.007 -0.774 RESID 40 (R): 1.690 0.057 -0.246 -1.963 0.187 0.220 RESID 41 (L): 4.269 -0.267 -1.301 0.539 -1.060 0.222 RESID 42 (L): 1.523 0.087 -1.058 -1.929 -0.263 -0.990 RESID 43 (Q): 4.063 0.040 -1.366 -1.990 0.904 0.148 RESID 44 (E): 1.857 -0.048 -1.398 -1.913 0.436 0.292 RESID 45 (R): 3.332 -0.240 -0.968 0.833 -0.007 0.366 RESID 46 (E): -0.194 -0.082 -0.829 -2.060 0.600 0.277 RESID 47 (L): 5.268 -0.183 0.619 0.633 0.297 0.234 RESID 48 (V): 1.328 -0.255 0.989 0.834 1.467 0.529 RESID 49 (E): 2.587 -0.300 ----- 1.348 -1.280 -0.003 RESID 50 (P): ----- -0.115 ----- 0.258 0.129 ----- RESID 51 (L): -3.999 -0.300 1.438 0.101 0.069 -0.258 RESID 52 (T): 1.226 -0.195 ----- 0.586 -0.737 0.088 RESID 53 (P): ----- 0.030 0.480 0.794 0.160 ----- RESID 54 (S): 0.320 0.205 0.875 -0.498 1.036 -0.641 RESID 55 (G): 2.387 ----- 1.458 0.892 ----- 0.630 RESID 56 (E): -0.223 -0.320 ----- 2.592 -2.088 -0.740 RESID 57 (K): -0.732 0.354 0.690 -0.878 -2.141 -0.330 RESID 58 (L): 1.520 0.095 ----- -0.550 0.510 -0.054 RESID 59 (W): 4.366 -0.290 -0.245 0.202 -0.873 0.698 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 54 Average Difference: -0.540 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 57 Average Difference: 0.116 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 51 Average Difference: 0.342 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 58 Average Difference: -0.086 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 53 Average Difference: 0.155 +/- 1.085 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 54 Average Difference: -0.099 +/- 0.405 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 120.296 7.695 RESID 2 (I): HA 4.378 4.378 4.550 -0.172 RESID 2 (I): CA 57.034 57.034 58.274 -1.240 RESID 2 (I): CB 43.310 43.310 38.370 4.940 RESID 2 (I): H 7.664 7.664 7.987 -0.323 RESID 3 (P): HA 4.348 4.348 4.648 -0.300 RESID 3 (P): CA 63.373 63.373 62.775 0.598 RESID 3 (P): CB 32.206 32.206 32.473 -0.267 RESID 4 (S): HA 4.348 4.348 4.331 0.017 RESID 4 (S): C 175.984 175.984 176.152 -0.168 RESID 4 (S): CA 59.529 59.529 60.062 -0.533 RESID 4 (S): CB 63.804 63.804 63.485 0.319 RESID 5 (I): N 120.706 120.706 120.558 0.148 RESID 5 (I): HA 3.996 3.996 4.076 -0.080 RESID 5 (I): C 176.210 176.210 177.247 -1.037 RESID 5 (I): CA 62.595 62.595 62.695 -0.100 RESID 5 (I): CB 38.248 38.248 37.458 0.790 RESID 5 (I): H 8.271 8.271 7.868 0.403 RESID 6 (A): N 123.151 123.151 122.738 0.413 RESID 6 (A): HA 4.107 4.107 4.413 -0.306 RESID 6 (A): C 178.346 178.346 179.335 -0.989 RESID 6 (A): CA 54.832 54.832 55.032 -0.200 RESID 6 (A): CB 19.276 19.276 18.295 0.981 RESID 6 (A): H 7.928 7.928 8.115 -0.187 RESID 7 (T): N 112.925 112.925 114.247 -1.322 RESID 7 (T): HA 4.146 4.146 3.996 0.150 RESID 7 (T): C 176.776 176.776 176.947 -0.171 RESID 7 (T): CA 66.156 66.156 66.672 -0.516 RESID 7 (T): CB 68.443 68.443 68.413 0.030 RESID 7 (T): H 7.753 7.753 7.738 0.015 RESID 8 (G): N 108.739 108.739 109.602 -0.863 RESID 8 (G): C 174.926 174.926 175.426 -0.500 RESID 8 (G): CA 47.496 47.496 46.312 1.184 RESID 8 (G): H 8.336 8.336 7.742 0.594 RESID 9 (L): N 121.062 121.062 123.021 -1.959 RESID 9 (L): HA 4.017 4.017 3.975 0.042 RESID 9 (L): C 178.353 178.353 178.913 -0.560 RESID 9 (L): CA 58.400 58.400 57.590 0.810 RESID 9 (L): CB 41.482 41.482 41.951 -0.469 RESID 9 (L): H 8.048 8.048 7.450 0.598 RESID 10 (V): N 117.880 117.880 116.366 1.514 RESID 10 (V): HA 3.516 3.516 3.768 -0.252 RESID 10 (V): C 177.957 177.957 178.025 -0.068 RESID 10 (V): CA 67.567 67.567 66.073 1.494 RESID 10 (V): CB 31.025 31.025 30.367 0.658 RESID 10 (V): H 8.104 8.104 8.122 -0.018 RESID 11 (G): N 106.151 106.151 107.966 -1.815 RESID 11 (G): C 174.564 174.564 175.389 -0.825 RESID 11 (G): CA 47.941 47.941 46.914 1.026 RESID 11 (G): H 8.312 8.312 7.653 0.659 RESID 12 (A): N 122.322 122.322 124.697 -2.375 RESID 12 (A): HA 4.028 4.028 4.259 -0.231 RESID 12 (A): C 178.920 178.920 179.728 -0.808 RESID 12 (A): CA 55.212 55.212 54.663 0.548 RESID 12 (A): CB 18.612 18.612 18.526 0.087 RESID 12 (A): H 8.185 8.185 7.914 0.271 RESID 13 (L): N 116.964 116.964 119.420 -2.456 RESID 13 (L): HA 3.892 3.892 4.059 -0.167 RESID 13 (L): C 178.578 178.578 179.253 -0.675 RESID 13 (L): CA 58.351 58.351 58.242 0.109 RESID 13 (L): CB 41.337 41.337 41.747 -0.410 RESID 13 (L): H 8.069 8.069 8.497 -0.428 RESID 14 (L): N 118.111 118.111 119.476 -1.365 RESID 14 (L): HA 3.910 3.910 4.041 -0.131 RESID 14 (L): C 178.524 178.524 178.929 -0.405 RESID 14 (L): CA 58.489 58.489 58.348 0.141 RESID 14 (L): CB 41.311 41.311 41.794 -0.483 RESID 14 (L): H 8.253 8.253 7.860 0.393 RESID 15 (L): N 118.412 118.412 120.013 -1.601 RESID 15 (L): HA 3.889 3.889 4.020 -0.131 RESID 15 (L): C 176.957 176.957 178.982 -2.025 RESID 15 (L): CA 58.555 58.555 58.554 0.001 RESID 15 (L): CB 41.256 41.256 41.945 -0.689 RESID 15 (L): H 8.033 8.033 7.883 0.150 RESID 16 (L): N 116.904 116.904 120.003 -3.099 RESID 16 (L): C 178.339 178.339 178.700 -0.361 RESID 16 (L): CA 58.623 58.623 58.146 0.477 RESID 16 (L): CB 41.407 41.407 41.978 -0.571 RESID 16 (L): H 8.332 8.332 8.372 -0.040 RESID 17 (L): N 118.301 118.301 120.145 -1.844 RESID 17 (L): HA 3.913 3.913 3.978 -0.065 RESID 17 (L): C 178.442 178.442 178.693 -0.251 RESID 17 (L): CA 58.527 58.527 58.306 0.221 RESID 17 (L): CB 41.600 41.600 42.021 -0.421 RESID 17 (L): H 8.126 8.126 7.820 0.306 RESID 18 (V): N 117.796 117.796 119.116 -1.320 RESID 18 (V): HA 4.066 4.066 3.625 0.441 RESID 18 (V): C 177.848 177.848 178.157 -0.309 RESID 18 (V): CA 67.505 67.505 66.760 0.745 RESID 18 (V): CB 31.045 31.045 31.688 -0.643 RESID 18 (V): H 8.045 8.045 7.925 0.120 RESID 19 (V): N 119.307 119.307 119.861 -0.554 RESID 19 (V): HA 3.483 3.483 3.671 -0.188 RESID 19 (V): C 177.363 177.363 177.842 -0.479 RESID 19 (V): CA 67.414 67.414 66.147 1.267 RESID 19 (V): CB 31.107 31.107 30.721 0.386 RESID 19 (V): H 8.182 8.182 8.065 0.117 RESID 20 (A): N 121.029 121.029 122.673 -1.644 RESID 20 (A): HA 3.911 3.911 4.115 -0.204 RESID 20 (A): C 179.329 179.329 179.886 -0.557 RESID 20 (A): CA 55.860 55.860 55.216 0.644 RESID 20 (A): CB 18.228 18.228 18.326 -0.098 RESID 20 (A): H 8.512 8.512 7.919 0.593 RESID 21 (L): N 116.949 116.949 119.418 -2.469 RESID 21 (L): HA 3.935 3.935 4.106 -0.171 RESID 21 (L): C 178.913 178.913 179.038 -0.125 RESID 21 (L): CA 58.314 58.314 57.688 0.626 RESID 21 (L): CB 41.427 41.427 41.938 -0.511 RESID 21 (L): H 8.369 8.369 8.081 0.288 RESID 22 (G): N 106.554 106.554 107.907 -1.353 RESID 22 (G): C 175.186 175.186 176.183 -0.997 RESID 22 (G): CA 48.063 48.063 47.304 0.759 RESID 22 (G): H 8.514 8.514 8.115 0.399 RESID 23 (I): N 121.173 121.173 122.008 -0.835 RESID 23 (I): HA 3.725 3.725 3.780 -0.055 RESID 23 (I): C 178.148 178.148 178.234 -0.086 RESID 23 (I): CA 65.896 65.896 64.681 1.214 RESID 23 (I): CB 37.491 37.491 37.725 -0.234 RESID 23 (I): H 8.561 8.561 8.175 0.386 RESID 24 (G): N 107.064 107.064 108.634 -1.570 RESID 24 (G): C 175.322 175.322 175.937 -0.615 RESID 24 (G): CA 48.072 48.072 47.249 0.823 RESID 24 (G): H 8.504 8.504 8.247 0.257 RESID 25 (L): N 121.163 121.163 121.864 -0.701 RESID 25 (L): HA 3.855 3.855 4.165 -0.310 RESID 25 (L): C 178.817 178.817 178.935 -0.118 RESID 25 (L): CA 58.334 58.334 57.052 1.282 RESID 25 (L): CB 41.680 41.680 42.147 -0.467 RESID 25 (L): H 8.470 8.470 8.005 0.465 RESID 26 (F): N 119.922 119.922 120.285 -0.363 RESID 26 (F): HA 4.130 4.130 4.233 -0.103 RESID 26 (F): C 177.766 177.766 176.834 0.932 RESID 26 (F): CA 61.947 61.947 61.819 0.128 RESID 26 (F): CB 39.516 39.516 39.993 -0.477 RESID 26 (F): H 8.116 8.116 8.014 0.102 RESID 27 (I): N 118.375 118.375 117.552 0.823 RESID 27 (I): HA 3.605 3.605 4.016 -0.411 RESID 27 (I): C 178.230 178.230 178.176 0.054 RESID 27 (I): CA 65.051 65.051 62.424 2.627 RESID 27 (I): CB 37.731 37.731 37.332 0.399 RESID 27 (I): H 8.437 8.437 8.273 0.164 RESID 28 (R): N 119.543 119.543 120.680 -1.137 RESID 28 (R): HA 4.081 4.081 4.198 -0.117 RESID 28 (R): C 178.053 178.053 178.412 -0.359 RESID 28 (R): CA 58.561 58.561 59.408 -0.847 RESID 28 (R): CB 29.874 29.874 30.193 -0.319 RESID 28 (R): H 7.992 7.992 8.127 -0.135 RESID 29 (R): N 118.146 118.146 116.856 1.290 RESID 29 (R): HA 4.088 4.088 4.201 -0.113 RESID 29 (R): C 177.462 177.462 178.223 -0.761 RESID 29 (R): CA 58.198 58.198 58.186 0.012 RESID 29 (R): CB 29.798 29.798 30.114 -0.316 RESID 29 (R): H 7.859 7.859 7.632 0.227 RESID 30 (R): N 118.271 118.271 118.127 0.144 RESID 30 (R): HA 4.056 4.056 4.098 -0.042 RESID 30 (R): C 177.066 177.066 177.779 -0.713 RESID 30 (R): CA 57.870 57.870 58.222 -0.352 RESID 30 (R): CB 29.847 29.847 30.185 -0.338 RESID 30 (R): H 7.713 7.713 7.487 0.226 RESID 31 (H): N 118.215 118.215 116.481 1.734 RESID 31 (H): HA 4.498 4.498 4.417 0.081 RESID 31 (H): C 175.756 175.756 176.610 -0.854 RESID 31 (H): CA 57.302 57.302 59.217 -1.915 RESID 31 (H): CB 29.909 29.909 30.239 -0.330 RESID 31 (H): H 7.938 7.938 7.610 0.328 RESID 32 (I): N 120.536 120.536 117.311 3.225 RESID 32 (I): HA 3.950 3.950 4.051 -0.101 RESID 32 (I): C 176.861 176.861 177.220 -0.359 RESID 32 (I): CA 62.773 62.773 61.612 1.161 RESID 32 (I): CB 38.340 38.340 37.202 1.138 RESID 32 (I): H 7.777 7.777 7.588 0.189 RESID 33 (V): N 121.940 121.940 117.090 4.850 RESID 33 (V): HA 3.935 3.935 4.035 -0.100 RESID 33 (V): C 176.438 176.438 175.986 0.452 RESID 33 (V): CA 63.444 63.444 62.303 1.141 RESID 33 (V): CB 32.271 32.271 31.946 0.325 RESID 33 (V): H 7.937 7.937 7.441 0.496 RESID 34 (R): N 122.674 122.674 121.069 1.605 RESID 34 (R): HA 3.945 3.945 4.410 -0.465 RESID 34 (R): C 176.291 176.291 175.814 0.477 RESID 34 (R): CA 55.683 55.683 55.354 0.329 RESID 34 (R): CB 30.456 30.456 31.744 -1.288 RESID 34 (R): H 7.942 7.942 7.408 0.534 RESID 35 (K): N 122.637 122.637 121.792 0.845 RESID 35 (K): HA 4.194 4.194 4.440 -0.246 RESID 35 (K): C 176.264 176.264 177.400 -1.136 RESID 35 (K): CA 56.610 56.610 55.696 0.914 RESID 35 (K): CB 30.291 30.291 33.256 -2.965 RESID 35 (K): H 8.004 8.004 8.543 -0.539 RESID 36 (R): N 120.653 120.653 121.400 -0.747 RESID 36 (R): HA 4.214 4.214 4.511 -0.297 RESID 36 (R): C 177.070 177.070 176.698 0.372 RESID 36 (R): CA 56.979 56.979 56.671 0.308 RESID 36 (R): CB 30.189 30.189 30.001 0.188 RESID 36 (R): H 8.167 8.167 8.658 -0.491 RESID 37 (T): N 115.490 115.490 111.625 3.865 RESID 37 (T): HA 4.108 4.108 4.208 -0.100 RESID 37 (T): C 174.940 174.940 174.819 0.121 RESID 37 (T): CA 63.600 63.600 64.372 -0.772 RESID 37 (T): CB 70.087 70.087 68.306 1.781 RESID 37 (T): H 7.919 7.919 8.101 -0.182 RESID 38 (L): N 123.746 123.746 119.264 4.482 RESID 38 (L): HA 4.165 4.165 4.338 -0.173 RESID 38 (L): C 176.817 176.817 178.269 -1.452 RESID 38 (L): CA 56.663 56.663 56.382 0.281 RESID 38 (L): CB 42.195 42.195 41.765 0.430 RESID 38 (L): H 8.094 8.094 7.796 0.298 RESID 39 (R): N 118.747 118.747 117.789 0.958 RESID 39 (R): HA 4.150 4.150 4.202 -0.052 RESID 39 (R): C 176.790 176.790 178.017 -1.227 RESID 39 (R): CA 56.993 56.993 59.114 -2.121 RESID 39 (R): CB 29.753 29.753 30.637 -0.884 RESID 39 (R): H 7.747 7.747 8.167 -0.420 RESID 40 (R): N 120.056 120.056 120.313 -0.257 RESID 40 (R): HA 4.198 4.198 4.138 0.060 RESID 40 (R): C 176.971 176.971 177.460 -0.489 RESID 40 (R): CA 56.828 56.828 59.068 -2.240 RESID 40 (R): CB 30.258 30.258 30.252 0.007 RESID 40 (R): H 8.001 8.001 7.899 0.102 RESID 41 (L): N 121.814 121.814 117.747 4.067 RESID 41 (L): HA 4.146 4.146 4.394 -0.248 RESID 41 (L): C 176.681 176.681 177.856 -1.175 RESID 41 (L): CA 56.244 56.244 55.632 0.612 RESID 41 (L): CB 42.051 42.051 41.544 0.507 RESID 41 (L): H 8.004 8.004 7.497 0.507 RESID 42 (L): N 122.506 122.506 120.981 1.525 RESID 42 (L): HA 4.213 4.213 3.925 0.288 RESID 42 (L): C 177.251 177.251 178.190 -0.939 RESID 42 (L): CA 56.181 56.181 58.275 -2.094 RESID 42 (L): CB 42.265 42.265 42.083 0.182 RESID 42 (L): H 7.990 7.990 7.789 0.201 RESID 43 (Q): N 120.716 120.716 116.360 4.356 RESID 43 (Q): HA 4.115 4.115 4.214 -0.099 RESID 43 (Q): C 176.585 176.585 178.111 -1.526 RESID 43 (Q): CA 56.063 56.063 57.664 -1.601 RESID 43 (Q): CB 29.470 29.470 28.935 0.535 RESID 43 (Q): H 8.246 8.246 7.516 0.730 RESID 44 (E): N 121.318 121.318 120.553 0.765 RESID 44 (E): HA 4.159 4.159 4.151 0.008 RESID 44 (E): C 176.916 176.916 178.738 -1.822 RESID 44 (E): CA 56.561 56.561 59.170 -2.609 RESID 44 (E): CB 30.306 30.306 29.709 0.598 RESID 44 (E): H 8.073 8.073 8.314 -0.241 RESID 45 (R): N 120.626 120.626 117.101 3.525 RESID 45 (R): HA 4.186 4.186 4.294 -0.108 RESID 45 (R): C 177.653 177.653 178.235 -0.582 RESID 45 (R): CA 57.486 57.486 56.830 0.656 RESID 45 (R): CB 30.299 30.299 30.229 0.070 RESID 45 (R): H 7.953 7.953 8.121 -0.168 RESID 46 (E): N 120.256 120.256 119.204 1.052 RESID 46 (E): HA 4.162 4.162 4.146 0.016 RESID 46 (E): C 176.261 176.261 177.222 -0.961 RESID 46 (E): CA 56.959 56.959 58.969 -2.010 RESID 46 (E): CB 30.337 30.337 29.929 0.408 RESID 46 (E): H 8.070 8.070 7.937 0.133 RESID 47 (L): N 123.451 123.451 118.725 4.726 RESID 47 (L): HA 4.282 4.282 4.512 -0.230 RESID 47 (L): C 177.005 177.005 175.348 1.657 RESID 47 (L): CA 55.520 55.520 55.338 0.182 RESID 47 (L): CB 42.168 42.168 43.812 -1.643 RESID 47 (L): H 8.065 8.065 7.937 0.128 RESID 48 (V): N 119.974 119.974 119.900 0.074 RESID 48 (V): HA 4.096 4.096 4.366 -0.270 RESID 48 (V): C 175.885 175.885 175.436 0.449 RESID 48 (V): CA 62.191 62.191 61.824 0.367 RESID 48 (V): CB 32.969 32.969 31.951 1.018 RESID 48 (V): H 7.796 7.796 7.650 0.146 RESID 49 (E): N 125.448 125.448 122.637 2.811 RESID 49 (E): HA 4.509 4.509 4.596 -0.087 RESID 49 (E): CA 54.618 54.618 53.799 0.819 RESID 49 (E): CB 29.785 29.785 30.232 -0.447 RESID 49 (E): H 8.188 8.188 8.056 0.132 RESID 50 (P): HA 4.418 4.418 4.477 -0.059 RESID 50 (P): CA 63.417 63.417 63.179 0.237 RESID 50 (P): CB 32.306 32.306 32.131 0.175 RESID 51 (L): N 121.670 121.670 124.518 -2.848 RESID 51 (L): HA 4.357 4.357 4.705 -0.348 RESID 51 (L): C 177.565 177.565 176.329 1.236 RESID 51 (L): CA 55.356 55.356 55.676 -0.320 RESID 51 (L): CB 42.397 42.397 42.916 -0.519 RESID 51 (L): H 8.133 8.133 8.333 -0.200 RESID 52 (T): N 116.165 116.165 116.727 -0.562 RESID 52 (T): HA 4.536 4.536 4.766 -0.230 RESID 52 (T): CA 59.829 59.829 58.814 1.015 RESID 52 (T): CB 69.776 69.776 69.220 0.556 RESID 52 (T): H 7.990 7.990 7.825 0.165 RESID 53 (P): HA 4.573 4.573 4.646 -0.073 RESID 53 (P): C 177.264 177.264 176.604 0.660 RESID 53 (P): CA 63.591 63.591 63.171 0.420 RESID 53 (P): CB 32.080 32.080 32.000 0.080 RESID 54 (S): N 115.163 115.163 118.336 -3.173 RESID 54 (S): HA 4.380 4.380 4.435 -0.055 RESID 54 (S): C 175.407 175.407 175.243 0.164 RESID 54 (S): CA 58.774 58.774 58.763 0.011 RESID 54 (S): CB 63.925 63.925 63.861 0.064 RESID 54 (S): H 8.162 8.162 8.858 -0.696 RESID 55 (G): N 110.787 110.787 111.834 -1.047 RESID 55 (G): C 174.261 174.261 174.006 0.255 RESID 55 (G): CA 45.723 45.723 44.910 0.813 RESID 55 (G): H 8.242 8.242 7.995 0.247 RESID 56 (E): N 120.524 120.524 121.430 -0.906 RESID 56 (E): HA 4.196 4.196 4.648 -0.452 RESID 56 (E): CA 56.986 56.986 55.807 1.179 RESID 56 (E): CB 30.148 30.148 31.397 -1.249 RESID 56 (E): H 8.019 8.019 8.544 -0.525 RESID 57 (K): N 120.875 120.875 122.305 -1.430 RESID 57 (K): HA 4.242 4.242 4.303 -0.061 RESID 57 (K): C 177.851 177.851 177.658 0.193 RESID 57 (K): CA 57.479 57.479 58.162 -0.683 RESID 57 (K): CB 30.052 30.052 32.732 -2.680 RESID 57 (K): H 8.184 8.184 8.734 -0.550 RESID 58 (L): N 120.349 120.349 118.449 1.900 RESID 58 (L): HA 4.230 4.230 4.181 0.049 RESID 58 (L): CA 56.343 56.343 55.284 1.059 RESID 58 (L): CB 41.893 41.893 41.825 0.068 RESID 58 (L): H 7.939 7.939 7.993 -0.054 RESID 59 (W): N 119.202 119.202 120.118 -0.916 RESID 59 (W): HA 4.604 4.604 4.903 -0.299 RESID 59 (W): C 175.800 175.800 175.700 0.100 RESID 59 (W): CA 56.816 56.816 56.183 0.633 RESID 59 (W): CB 29.371 29.371 31.892 -2.521 RESID 59 (W): H 8.036 8.036 7.678 0.358 N HA C CA CB H RESID 3 (P): ----- -0.300 ----- 0.598 -0.267 ----- RESID 4 (S): ----- 0.017 -0.168 -0.533 0.319 ----- RESID 5 (I): 0.148 -0.080 -1.037 -0.100 0.790 0.403 RESID 6 (A): 0.413 -0.306 -0.989 -0.200 0.981 -0.187 RESID 7 (T): -1.322 0.150 -0.171 -0.516 0.030 0.015 RESID 8 (G): -0.863 ----- -0.500 1.184 ----- 0.594 RESID 9 (L): -1.959 0.042 -0.560 0.810 -0.469 0.598 RESID 10 (V): 1.514 -0.252 -0.068 1.494 0.658 -0.018 RESID 11 (G): -1.815 ----- -0.825 1.026 ----- 0.659 RESID 12 (A): -2.375 -0.231 -0.808 0.548 0.087 0.271 RESID 13 (L): -2.456 -0.167 -0.675 0.109 -0.410 -0.428 RESID 14 (L): -1.365 -0.131 -0.405 0.141 -0.483 0.393 RESID 15 (L): -1.601 -0.131 -2.025 0.001 -0.689 0.150 RESID 16 (L): -3.099 ----- -0.361 0.477 -0.571 -0.040 RESID 17 (L): -1.844 -0.065 -0.251 0.221 -0.421 0.306 RESID 18 (V): -1.320 0.441 -0.309 0.745 -0.643 0.120 RESID 19 (V): -0.554 -0.188 -0.479 1.267 0.386 0.117 RESID 20 (A): -1.644 -0.204 -0.557 0.644 -0.098 0.593 RESID 21 (L): -2.469 -0.171 -0.125 0.626 -0.511 0.288 RESID 22 (G): -1.353 ----- -0.997 0.759 ----- 0.399 RESID 23 (I): -0.835 -0.055 -0.086 1.214 -0.234 0.386 RESID 24 (G): -1.570 ----- -0.615 0.823 ----- 0.257 RESID 25 (L): -0.701 -0.310 -0.118 1.282 -0.467 0.465 RESID 26 (F): -0.363 -0.103 0.932 0.128 -0.477 0.102 RESID 27 (I): 0.823 -0.411 0.054 2.627 0.399 0.164 RESID 28 (R): -1.137 -0.117 -0.359 -0.847 -0.319 -0.135 RESID 29 (R): 1.290 -0.113 -0.761 0.012 -0.316 0.227 RESID 30 (R): 0.144 -0.042 -0.713 -0.352 -0.338 0.226 RESID 31 (H): 1.734 0.081 -0.854 -1.915 -0.330 0.328 RESID 32 (I): 3.225 -0.101 -0.359 1.161 1.138 0.189 RESID 33 (V): 4.850 -0.100 0.452 1.141 0.325 0.496 RESID 34 (R): 1.605 -0.465 0.477 0.329 -1.288 0.534 RESID 35 (K): 0.845 -0.246 -1.136 0.914 -2.965 -0.539 RESID 36 (R): -0.747 -0.297 0.372 0.308 0.188 -0.491 RESID 37 (T): 3.865 -0.100 0.121 -0.772 1.781 -0.182 RESID 38 (L): 4.482 -0.173 -1.452 0.281 0.430 0.298 RESID 39 (R): 0.958 -0.052 -1.227 -2.121 -0.884 -0.420 RESID 40 (R): -0.257 0.060 -0.489 -2.240 0.007 0.102 RESID 41 (L): 4.067 -0.248 -1.175 0.612 0.507 0.507 RESID 42 (L): 1.525 0.288 -0.939 -2.094 0.182 0.201 RESID 43 (Q): 4.356 -0.099 -1.526 -1.601 0.535 0.730 RESID 44 (E): 0.765 0.008 -1.822 -2.609 0.598 -0.241 RESID 45 (R): 3.525 -0.108 -0.582 0.656 0.070 -0.168 RESID 46 (E): 1.052 0.016 -0.961 -2.010 0.408 0.133 RESID 47 (L): 4.726 -0.230 1.657 0.182 -1.643 0.128 RESID 48 (V): 0.074 -0.270 0.449 0.367 1.018 0.146 RESID 49 (E): 2.811 -0.087 ----- 0.819 -0.447 0.132 RESID 50 (P): ----- -0.059 ----- 0.237 0.175 ----- RESID 51 (L): -2.848 -0.348 1.236 -0.320 -0.519 -0.200 RESID 52 (T): -0.562 -0.230 ----- 1.015 0.556 0.165 RESID 53 (P): ----- -0.073 0.660 0.420 0.080 ----- RESID 54 (S): -3.173 -0.055 0.164 0.011 0.064 -0.696 RESID 55 (G): -1.047 ----- 0.255 0.813 ----- 0.247 RESID 56 (E): -0.906 -0.452 ----- 1.179 -1.249 -0.525 RESID 57 (K): -1.430 -0.061 0.193 -0.683 -2.680 -0.550 RESID 58 (L): 1.900 0.049 ----- 1.059 0.068 -0.054 RESID 59 (W): -0.916 -0.299 0.100 0.633 -2.521 0.358 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 54 Average Difference: -0.294 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 57 Average Difference: 0.125 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 51 Average Difference: 0.380 +/- 0.728 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 58 Average Difference: -0.150 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 53 Average Difference: 0.085 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 54 Average Difference: -0.115 +/- 0.345 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 120.965 7.026 RESID 2 (I): HA 4.378 4.378 4.542 -0.164 RESID 2 (I): CA 57.034 57.034 58.070 -1.036 RESID 2 (I): CB 43.310 43.310 38.785 4.526 RESID 2 (I): H 7.664 7.664 8.027 -0.363 RESID 3 (P): HA 4.348 4.348 4.590 -0.242 RESID 3 (P): CA 63.373 63.373 62.567 0.806 RESID 3 (P): CB 32.206 32.206 32.823 -0.617 RESID 4 (S): HA 4.348 4.348 4.350 -0.002 RESID 4 (S): C 175.984 175.984 176.073 -0.089 RESID 4 (S): CA 59.529 59.529 60.111 -0.582 RESID 4 (S): CB 63.804 63.804 63.333 0.471 RESID 5 (I): N 120.706 120.706 120.288 0.418 RESID 5 (I): HA 3.996 3.996 3.988 0.008 RESID 5 (I): C 176.210 176.210 176.933 -0.723 RESID 5 (I): CA 62.595 62.595 62.932 -0.337 RESID 5 (I): CB 38.248 38.248 37.735 0.513 RESID 5 (I): H 8.271 8.271 7.755 0.516 RESID 6 (A): N 123.151 123.151 121.779 1.372 RESID 6 (A): HA 4.107 4.107 4.288 -0.181 RESID 6 (A): C 178.346 178.346 179.176 -0.830 RESID 6 (A): CA 54.832 54.832 54.841 -0.009 RESID 6 (A): CB 19.276 19.276 18.425 0.851 RESID 6 (A): H 7.928 7.928 7.867 0.061 RESID 7 (T): N 112.925 112.925 114.704 -1.779 RESID 7 (T): HA 4.146 4.146 3.940 0.206 RESID 7 (T): C 176.776 176.776 176.956 -0.180 RESID 7 (T): CA 66.156 66.156 66.610 -0.454 RESID 7 (T): CB 68.443 68.443 68.607 -0.164 RESID 7 (T): H 7.753 7.753 7.749 0.004 RESID 8 (G): N 108.739 108.739 109.508 -0.769 RESID 8 (G): C 174.926 174.926 175.269 -0.343 RESID 8 (G): CA 47.496 47.496 46.185 1.311 RESID 8 (G): H 8.336 8.336 7.683 0.653 RESID 9 (L): N 121.062 121.062 123.017 -1.955 RESID 9 (L): HA 4.017 4.017 3.969 0.048 RESID 9 (L): C 178.353 178.353 178.851 -0.498 RESID 9 (L): CA 58.400 58.400 57.606 0.794 RESID 9 (L): CB 41.482 41.482 41.959 -0.477 RESID 9 (L): H 8.048 8.048 7.460 0.588 RESID 10 (V): N 117.880 117.880 116.225 1.655 RESID 10 (V): HA 3.516 3.516 3.766 -0.250 RESID 10 (V): C 177.957 177.957 178.008 -0.051 RESID 10 (V): CA 67.567 67.567 66.043 1.524 RESID 10 (V): CB 31.025 31.025 30.360 0.665 RESID 10 (V): H 8.104 8.104 8.111 -0.007 RESID 11 (G): N 106.151 106.151 108.093 -1.942 RESID 11 (G): C 174.564 174.564 175.345 -0.781 RESID 11 (G): CA 47.941 47.941 46.843 1.098 RESID 11 (G): H 8.312 8.312 7.649 0.663 RESID 12 (A): N 122.322 122.322 124.684 -2.362 RESID 12 (A): HA 4.028 4.028 4.255 -0.227 RESID 12 (A): C 178.920 178.920 179.762 -0.842 RESID 12 (A): CA 55.212 55.212 54.646 0.566 RESID 12 (A): CB 18.612 18.612 18.523 0.089 RESID 12 (A): H 8.185 8.185 7.899 0.286 RESID 13 (L): N 116.964 116.964 119.518 -2.554 RESID 13 (L): HA 3.892 3.892 4.059 -0.167 RESID 13 (L): C 178.578 178.578 179.154 -0.576 RESID 13 (L): CA 58.351 58.351 58.288 0.063 RESID 13 (L): CB 41.337 41.337 41.740 -0.403 RESID 13 (L): H 8.069 8.069 8.577 -0.508 RESID 14 (L): N 118.111 118.111 119.388 -1.277 RESID 14 (L): HA 3.910 3.910 4.025 -0.115 RESID 14 (L): C 178.524 178.524 178.994 -0.470 RESID 14 (L): CA 58.489 58.489 58.375 0.114 RESID 14 (L): CB 41.311 41.311 41.796 -0.485 RESID 14 (L): H 8.253 8.253 7.815 0.438 RESID 15 (L): N 118.412 118.412 119.895 -1.483 RESID 15 (L): HA 3.889 3.889 4.008 -0.119 RESID 15 (L): C 176.957 176.957 178.945 -1.988 RESID 15 (L): CA 58.555 58.555 58.530 0.025 RESID 15 (L): CB 41.256 41.256 41.946 -0.690 RESID 15 (L): H 8.033 8.033 7.895 0.138 RESID 16 (L): N 116.904 116.904 120.244 -3.340 RESID 16 (L): C 178.339 178.339 178.622 -0.283 RESID 16 (L): CA 58.623 58.623 58.245 0.378 RESID 16 (L): CB 41.407 41.407 41.995 -0.588 RESID 16 (L): H 8.332 8.332 8.237 0.095 RESID 17 (L): N 118.301 118.301 119.481 -1.180 RESID 17 (L): HA 3.913 3.913 3.953 -0.040 RESID 17 (L): C 178.442 178.442 179.037 -0.595 RESID 17 (L): CA 58.527 58.527 58.364 0.163 RESID 17 (L): CB 41.600 41.600 41.863 -0.263 RESID 17 (L): H 8.126 8.126 7.913 0.213 RESID 18 (V): N 117.796 117.796 119.427 -1.631 RESID 18 (V): HA 4.066 4.066 3.635 0.431 RESID 18 (V): C 177.848 177.848 178.103 -0.255 RESID 18 (V): CA 67.505 67.505 66.761 0.744 RESID 18 (V): CB 31.045 31.045 31.667 -0.622 RESID 18 (V): H 8.045 8.045 7.939 0.106 RESID 19 (V): N 119.307 119.307 120.167 -0.860 RESID 19 (V): HA 3.483 3.483 3.676 -0.193 RESID 19 (V): C 177.363 177.363 177.549 -0.186 RESID 19 (V): CA 67.414 67.414 66.533 0.881 RESID 19 (V): CB 31.107 31.107 31.102 0.005 RESID 19 (V): H 8.182 8.182 8.035 0.147 RESID 20 (A): N 121.029 121.029 122.463 -1.434 RESID 20 (A): HA 3.911 3.911 4.127 -0.216 RESID 20 (A): C 179.329 179.329 179.312 0.017 RESID 20 (A): CA 55.860 55.860 55.163 0.697 RESID 20 (A): CB 18.228 18.228 18.436 -0.208 RESID 20 (A): H 8.512 8.512 8.024 0.488 RESID 21 (L): N 116.949 116.949 118.783 -1.834 RESID 21 (L): HA 3.935 3.935 4.102 -0.167 RESID 21 (L): C 178.913 178.913 179.248 -0.335 RESID 21 (L): CA 58.314 58.314 57.961 0.353 RESID 21 (L): CB 41.427 41.427 41.903 -0.476 RESID 21 (L): H 8.369 8.369 8.037 0.332 RESID 22 (G): N 106.554 106.554 107.825 -1.271 RESID 22 (G): C 175.186 175.186 176.378 -1.192 RESID 22 (G): CA 48.063 48.063 47.361 0.702 RESID 22 (G): H 8.514 8.514 8.329 0.185 RESID 23 (I): N 121.173 121.173 121.783 -0.610 RESID 23 (I): HA 3.725 3.725 3.952 -0.227 RESID 23 (I): C 178.148 178.148 178.490 -0.342 RESID 23 (I): CA 65.896 65.896 62.286 3.610 RESID 23 (I): CB 37.491 37.491 36.733 0.758 RESID 23 (I): H 8.561 8.561 8.211 0.350 RESID 24 (G): N 107.064 107.064 108.825 -1.761 RESID 24 (G): C 175.322 175.322 176.333 -1.011 RESID 24 (G): CA 48.072 48.072 47.287 0.785 RESID 24 (G): H 8.504 8.504 8.126 0.378 RESID 25 (L): N 121.163 121.163 121.886 -0.723 RESID 25 (L): HA 3.855 3.855 4.155 -0.300 RESID 25 (L): C 178.817 178.817 178.926 -0.109 RESID 25 (L): CA 58.334 58.334 56.943 1.391 RESID 25 (L): CB 41.680 41.680 42.129 -0.449 RESID 25 (L): H 8.470 8.470 7.951 0.519 RESID 26 (F): N 119.922 119.922 120.351 -0.429 RESID 26 (F): HA 4.130 4.130 4.222 -0.092 RESID 26 (F): C 177.766 177.766 176.839 0.927 RESID 26 (F): CA 61.947 61.947 61.840 0.107 RESID 26 (F): CB 39.516 39.516 39.913 -0.397 RESID 26 (F): H 8.116 8.116 8.010 0.106 RESID 27 (I): N 118.375 118.375 117.354 1.021 RESID 27 (I): HA 3.605 3.605 4.038 -0.433 RESID 27 (I): C 178.230 178.230 177.886 0.344 RESID 27 (I): CA 65.051 65.051 62.316 2.736 RESID 27 (I): CB 37.731 37.731 37.378 0.353 RESID 27 (I): H 8.437 8.437 8.176 0.261 RESID 28 (R): N 119.543 119.543 120.060 -0.517 RESID 28 (R): HA 4.081 4.081 4.128 -0.047 RESID 28 (R): C 178.053 178.053 178.397 -0.344 RESID 28 (R): CA 58.561 58.561 59.155 -0.594 RESID 28 (R): CB 29.874 29.874 30.139 -0.265 RESID 28 (R): H 7.992 7.992 8.054 -0.062 RESID 29 (R): N 118.146 118.146 116.315 1.831 RESID 29 (R): HA 4.088 4.088 4.252 -0.164 RESID 29 (R): C 177.462 177.462 177.559 -0.097 RESID 29 (R): CA 58.198 58.198 57.148 1.050 RESID 29 (R): CB 29.798 29.798 30.028 -0.230 RESID 29 (R): H 7.859 7.859 7.552 0.307 RESID 30 (R): N 118.271 118.271 117.601 0.670 RESID 30 (R): HA 4.056 4.056 4.198 -0.142 RESID 30 (R): C 177.066 177.066 178.163 -1.097 RESID 30 (R): CA 57.870 57.870 58.152 -0.282 RESID 30 (R): CB 29.847 29.847 30.240 -0.393 RESID 30 (R): H 7.713 7.713 7.512 0.201 RESID 31 (H): N 118.215 118.215 118.075 0.140 RESID 31 (H): HA 4.498 4.498 4.413 0.085 RESID 31 (H): C 175.756 175.756 177.243 -1.487 RESID 31 (H): CA 57.302 57.302 59.211 -1.909 RESID 31 (H): CB 29.909 29.909 30.009 -0.099 RESID 31 (H): H 7.938 7.938 7.739 0.199 RESID 32 (I): N 120.536 120.536 116.445 4.091 RESID 32 (I): HA 3.950 3.950 4.108 -0.158 RESID 32 (I): C 176.861 176.861 177.057 -0.196 RESID 32 (I): CA 62.773 62.773 62.610 0.163 RESID 32 (I): CB 38.340 38.340 38.080 0.260 RESID 32 (I): H 7.777 7.777 7.519 0.258 RESID 33 (V): N 121.940 121.940 116.989 4.951 RESID 33 (V): HA 3.935 3.935 4.031 -0.096 RESID 33 (V): C 176.438 176.438 176.019 0.419 RESID 33 (V): CA 63.444 63.444 62.439 1.005 RESID 33 (V): CB 32.271 32.271 31.655 0.616 RESID 33 (V): H 7.937 7.937 7.227 0.710 RESID 34 (R): N 122.674 122.674 121.359 1.315 RESID 34 (R): HA 3.945 3.945 4.407 -0.462 RESID 34 (R): C 176.291 176.291 175.585 0.706 RESID 34 (R): CA 55.683 55.683 55.618 0.065 RESID 34 (R): CB 30.456 30.456 31.729 -1.273 RESID 34 (R): H 7.942 7.942 7.259 0.683 RESID 35 (K): N 122.637 122.637 121.111 1.526 RESID 35 (K): HA 4.194 4.194 4.348 -0.154 RESID 35 (K): C 176.264 176.264 177.683 -1.419 RESID 35 (K): CA 56.610 56.610 55.885 0.725 RESID 35 (K): CB 30.291 30.291 33.334 -3.043 RESID 35 (K): H 8.004 8.004 8.504 -0.500 RESID 36 (R): N 120.653 120.653 122.241 -1.588 RESID 36 (R): HA 4.214 4.214 4.416 -0.202 RESID 36 (R): C 177.070 177.070 176.804 0.266 RESID 36 (R): CA 56.979 56.979 57.012 -0.033 RESID 36 (R): CB 30.189 30.189 30.039 0.150 RESID 36 (R): H 8.167 8.167 8.784 -0.617 RESID 37 (T): N 115.490 115.490 111.597 3.893 RESID 37 (T): HA 4.108 4.108 4.203 -0.095 RESID 37 (T): C 174.940 174.940 175.169 -0.229 RESID 37 (T): CA 63.600 63.600 64.576 -0.976 RESID 37 (T): CB 70.087 70.087 68.427 1.659 RESID 37 (T): H 7.919 7.919 8.165 -0.246 RESID 38 (L): N 123.746 123.746 120.513 3.233 RESID 38 (L): HA 4.165 4.165 4.300 -0.135 RESID 38 (L): C 176.817 176.817 178.044 -1.227 RESID 38 (L): CA 56.663 56.663 56.496 0.167 RESID 38 (L): CB 42.195 42.195 42.045 0.150 RESID 38 (L): H 8.094 8.094 7.535 0.559 RESID 39 (R): N 118.747 118.747 118.005 0.742 RESID 39 (R): HA 4.150 4.150 4.244 -0.094 RESID 39 (R): C 176.790 176.790 178.111 -1.321 RESID 39 (R): CA 56.993 56.993 58.975 -1.982 RESID 39 (R): CB 29.753 29.753 30.921 -1.168 RESID 39 (R): H 7.747 7.747 7.619 0.128 RESID 40 (R): N 120.056 120.056 119.532 0.524 RESID 40 (R): HA 4.198 4.198 4.167 0.031 RESID 40 (R): C 176.971 176.971 177.705 -0.734 RESID 40 (R): CA 56.828 56.828 58.829 -2.001 RESID 40 (R): CB 30.258 30.258 30.250 0.008 RESID 40 (R): H 8.001 8.001 7.704 0.297 RESID 41 (L): N 121.814 121.814 118.199 3.615 RESID 41 (L): HA 4.146 4.146 4.274 -0.128 RESID 41 (L): C 176.681 176.681 177.914 -1.233 RESID 41 (L): CA 56.244 56.244 55.890 0.354 RESID 41 (L): CB 42.051 42.051 42.277 -0.226 RESID 41 (L): H 8.004 8.004 7.572 0.432 RESID 42 (L): N 122.506 122.506 120.457 2.049 RESID 42 (L): HA 4.213 4.213 3.924 0.289 RESID 42 (L): C 177.251 177.251 178.275 -1.024 RESID 42 (L): CA 56.181 56.181 58.349 -2.168 RESID 42 (L): CB 42.265 42.265 42.104 0.161 RESID 42 (L): H 7.990 7.990 7.824 0.166 RESID 43 (Q): N 120.716 120.716 115.781 4.935 RESID 43 (Q): HA 4.115 4.115 4.156 -0.041 RESID 43 (Q): C 176.585 176.585 178.400 -1.815 RESID 43 (Q): CA 56.063 56.063 58.051 -1.988 RESID 43 (Q): CB 29.470 29.470 28.711 0.759 RESID 43 (Q): H 8.246 8.246 7.553 0.693 RESID 44 (E): N 121.318 121.318 120.623 0.695 RESID 44 (E): HA 4.159 4.159 4.186 -0.027 RESID 44 (E): C 176.916 176.916 177.955 -1.039 RESID 44 (E): CA 56.561 56.561 58.700 -2.139 RESID 44 (E): CB 30.306 30.306 29.611 0.695 RESID 44 (E): H 8.073 8.073 8.167 -0.094 RESID 45 (R): N 120.626 120.626 116.497 4.129 RESID 45 (R): HA 4.186 4.186 4.277 -0.091 RESID 45 (R): C 177.653 177.653 177.032 0.621 RESID 45 (R): CA 57.486 57.486 56.626 0.860 RESID 45 (R): CB 30.299 30.299 30.636 -0.337 RESID 45 (R): H 7.953 7.953 7.926 0.027 RESID 46 (E): N 120.256 120.256 116.182 4.074 RESID 46 (E): HA 4.162 4.162 4.493 -0.331 RESID 46 (E): C 176.261 176.261 177.296 -1.035 RESID 46 (E): CA 56.959 56.959 57.192 -0.233 RESID 46 (E): CB 30.337 30.337 30.210 0.127 RESID 46 (E): H 8.070 8.070 7.789 0.281 RESID 47 (L): N 123.451 123.451 119.468 3.983 RESID 47 (L): HA 4.282 4.282 4.397 -0.115 RESID 47 (L): C 177.005 177.005 176.421 0.584 RESID 47 (L): CA 55.520 55.520 56.185 -0.665 RESID 47 (L): CB 42.168 42.168 43.015 -0.847 RESID 47 (L): H 8.065 8.065 7.456 0.609 RESID 48 (V): N 119.974 119.974 118.341 1.633 RESID 48 (V): HA 4.096 4.096 4.272 -0.176 RESID 48 (V): C 175.885 175.885 174.952 0.933 RESID 48 (V): CA 62.191 62.191 61.462 0.730 RESID 48 (V): CB 32.969 32.969 31.445 1.524 RESID 48 (V): H 7.796 7.796 7.393 0.404 RESID 49 (E): N 125.448 125.448 122.574 2.874 RESID 49 (E): HA 4.509 4.509 4.685 -0.176 RESID 49 (E): CA 54.618 54.618 53.570 1.048 RESID 49 (E): CB 29.785 29.785 30.668 -0.883 RESID 49 (E): H 8.188 8.188 8.182 0.006 RESID 50 (P): HA 4.418 4.418 4.494 -0.076 RESID 50 (P): CA 63.417 63.417 63.095 0.322 RESID 50 (P): CB 32.306 32.306 32.155 0.151 RESID 51 (L): N 121.670 121.670 124.302 -2.632 RESID 51 (L): HA 4.357 4.357 4.689 -0.332 RESID 51 (L): C 177.565 177.565 175.835 1.730 RESID 51 (L): CA 55.356 55.356 55.587 -0.231 RESID 51 (L): CB 42.397 42.397 42.399 -0.002 RESID 51 (L): H 8.133 8.133 8.347 -0.214 RESID 52 (T): N 116.165 116.165 116.125 0.040 RESID 52 (T): HA 4.536 4.536 4.791 -0.255 RESID 52 (T): CA 59.829 59.829 58.349 1.480 RESID 52 (T): CB 69.776 69.776 70.410 -0.634 RESID 52 (T): H 7.990 7.990 7.868 0.122 RESID 53 (P): HA 4.573 4.573 4.495 0.078 RESID 53 (P): C 177.264 177.264 176.628 0.636 RESID 53 (P): CA 63.591 63.591 62.848 0.743 RESID 53 (P): CB 32.080 32.080 31.831 0.249 RESID 54 (S): N 115.163 115.163 114.614 0.549 RESID 54 (S): HA 4.380 4.380 4.171 0.209 RESID 54 (S): C 175.407 175.407 174.482 0.925 RESID 54 (S): CA 58.774 58.774 59.251 -0.477 RESID 54 (S): CB 63.925 63.925 62.752 1.173 RESID 54 (S): H 8.162 8.162 8.747 -0.585 RESID 55 (G): N 110.787 110.787 107.858 2.929 RESID 55 (G): C 174.261 174.261 173.080 1.181 RESID 55 (G): CA 45.723 45.723 44.756 0.967 RESID 55 (G): H 8.242 8.242 7.575 0.667 RESID 56 (E): N 120.524 120.524 121.883 -1.359 RESID 56 (E): HA 4.196 4.196 4.619 -0.423 RESID 56 (E): CA 56.986 56.986 55.167 1.819 RESID 56 (E): CB 30.148 30.148 31.368 -1.220 RESID 56 (E): H 8.019 8.019 8.582 -0.563 RESID 57 (K): N 120.875 120.875 122.557 -1.682 RESID 57 (K): HA 4.242 4.242 4.243 -0.001 RESID 57 (K): C 177.851 177.851 177.641 0.210 RESID 57 (K): CA 57.479 57.479 58.002 -0.523 RESID 57 (K): CB 30.052 30.052 32.654 -2.603 RESID 57 (K): H 8.184 8.184 8.664 -0.480 RESID 58 (L): N 120.349 120.349 119.068 1.281 RESID 58 (L): HA 4.230 4.230 4.318 -0.088 RESID 58 (L): CA 56.343 56.343 55.110 1.233 RESID 58 (L): CB 41.893 41.893 42.383 -0.490 RESID 58 (L): H 7.939 7.939 7.816 0.123 RESID 59 (W): N 119.202 119.202 119.890 -0.688 RESID 59 (W): HA 4.604 4.604 4.871 -0.267 RESID 59 (W): C 175.800 175.800 175.184 0.616 RESID 59 (W): CA 56.816 56.816 56.498 0.318 RESID 59 (W): CB 29.371 29.371 31.620 -2.249 RESID 59 (W): H 8.036 8.036 7.622 0.414 N HA C CA CB H RESID 3 (P): ----- -0.242 ----- 0.806 -0.617 ----- RESID 4 (S): ----- -0.002 -0.089 -0.582 0.471 ----- RESID 5 (I): 0.418 0.008 -0.723 -0.337 0.513 0.516 RESID 6 (A): 1.372 -0.181 -0.830 -0.009 0.851 0.061 RESID 7 (T): -1.779 0.206 -0.180 -0.454 -0.164 0.004 RESID 8 (G): -0.769 ----- -0.343 1.311 ----- 0.653 RESID 9 (L): -1.955 0.048 -0.498 0.794 -0.477 0.588 RESID 10 (V): 1.655 -0.250 -0.051 1.524 0.665 -0.007 RESID 11 (G): -1.942 ----- -0.781 1.098 ----- 0.663 RESID 12 (A): -2.362 -0.227 -0.842 0.566 0.089 0.286 RESID 13 (L): -2.554 -0.167 -0.576 0.063 -0.403 -0.508 RESID 14 (L): -1.277 -0.115 -0.470 0.114 -0.485 0.438 RESID 15 (L): -1.483 -0.119 -1.988 0.025 -0.690 0.138 RESID 16 (L): -3.340 ----- -0.283 0.378 -0.588 0.095 RESID 17 (L): -1.180 -0.040 -0.595 0.163 -0.263 0.213 RESID 18 (V): -1.631 0.431 -0.255 0.744 -0.622 0.106 RESID 19 (V): -0.860 -0.193 -0.186 0.881 0.005 0.147 RESID 20 (A): -1.434 -0.216 0.017 0.697 -0.208 0.488 RESID 21 (L): -1.834 -0.167 -0.335 0.353 -0.476 0.332 RESID 22 (G): -1.271 ----- -1.192 0.702 ----- 0.185 RESID 23 (I): -0.610 -0.227 -0.342 3.610 0.758 0.350 RESID 24 (G): -1.761 ----- -1.011 0.785 ----- 0.378 RESID 25 (L): -0.723 -0.300 -0.109 1.391 -0.449 0.519 RESID 26 (F): -0.429 -0.092 0.927 0.107 -0.397 0.106 RESID 27 (I): 1.021 -0.433 0.344 2.736 0.353 0.261 RESID 28 (R): -0.517 -0.047 -0.344 -0.594 -0.265 -0.062 RESID 29 (R): 1.831 -0.164 -0.097 1.050 -0.230 0.307 RESID 30 (R): 0.670 -0.142 -1.097 -0.282 -0.393 0.201 RESID 31 (H): 0.140 0.085 -1.487 -1.909 -0.099 0.199 RESID 32 (I): 4.091 -0.158 -0.196 0.163 0.260 0.258 RESID 33 (V): 4.951 -0.096 0.419 1.005 0.616 0.710 RESID 34 (R): 1.315 -0.462 0.706 0.065 -1.273 0.683 RESID 35 (K): 1.526 -0.154 -1.419 0.725 -3.043 -0.500 RESID 36 (R): -1.588 -0.202 0.266 -0.033 0.150 -0.617 RESID 37 (T): 3.893 -0.095 -0.229 -0.976 1.659 -0.246 RESID 38 (L): 3.233 -0.135 -1.227 0.167 0.150 0.559 RESID 39 (R): 0.742 -0.094 -1.321 -1.982 -1.168 0.128 RESID 40 (R): 0.524 0.031 -0.734 -2.001 0.008 0.297 RESID 41 (L): 3.615 -0.128 -1.233 0.354 -0.226 0.432 RESID 42 (L): 2.049 0.289 -1.024 -2.168 0.161 0.166 RESID 43 (Q): 4.935 -0.041 -1.815 -1.988 0.759 0.693 RESID 44 (E): 0.695 -0.027 -1.039 -2.139 0.695 -0.094 RESID 45 (R): 4.129 -0.091 0.621 0.860 -0.337 0.027 RESID 46 (E): 4.074 -0.331 -1.035 -0.233 0.127 0.281 RESID 47 (L): 3.983 -0.115 0.584 -0.665 -0.847 0.609 RESID 48 (V): 1.633 -0.176 0.933 0.730 1.524 0.404 RESID 49 (E): 2.874 -0.176 ----- 1.048 -0.883 0.006 RESID 50 (P): ----- -0.076 ----- 0.322 0.151 ----- RESID 51 (L): -2.632 -0.332 1.730 -0.231 -0.002 -0.214 RESID 52 (T): 0.040 -0.255 ----- 1.480 -0.634 0.122 RESID 53 (P): ----- 0.078 0.636 0.743 0.249 ----- RESID 54 (S): 0.549 0.209 0.925 -0.477 1.173 -0.585 RESID 55 (G): 2.929 ----- 1.181 0.967 ----- 0.667 RESID 56 (E): -1.359 -0.423 ----- 1.819 -1.220 -0.563 RESID 57 (K): -1.682 -0.001 0.210 -0.523 -2.603 -0.480 RESID 58 (L): 1.281 -0.088 ----- 1.233 -0.490 0.123 RESID 59 (W): -0.688 -0.267 0.616 0.318 -2.249 0.414 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 54 Average Difference: -0.547 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 57 Average Difference: 0.111 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 51 Average Difference: 0.311 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 58 Average Difference: -0.229 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 53 Average Difference: 0.111 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 54 Average Difference: -0.177 +/- 0.358 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 121.889 6.102 RESID 2 (I): HA 4.378 4.378 4.523 -0.145 RESID 2 (I): CA 57.034 57.034 59.014 -1.980 RESID 2 (I): CB 43.310 43.310 38.043 5.267 RESID 2 (I): H 7.664 7.664 7.709 -0.045 RESID 3 (P): HA 4.348 4.348 4.483 -0.135 RESID 3 (P): CA 63.373 63.373 62.452 0.921 RESID 3 (P): CB 32.206 32.206 33.000 -0.794 RESID 4 (S): HA 4.348 4.348 4.281 0.067 RESID 4 (S): C 175.984 175.984 176.127 -0.143 RESID 4 (S): CA 59.529 59.529 59.451 0.078 RESID 4 (S): CB 63.804 63.804 63.333 0.471 RESID 5 (I): N 120.706 120.706 120.694 0.012 RESID 5 (I): HA 3.996 3.996 3.991 0.005 RESID 5 (I): C 176.210 176.210 176.934 -0.724 RESID 5 (I): CA 62.595 62.595 62.672 -0.077 RESID 5 (I): CB 38.248 38.248 37.835 0.413 RESID 5 (I): H 8.271 8.271 7.717 0.554 RESID 6 (A): N 123.151 123.151 121.817 1.334 RESID 6 (A): HA 4.107 4.107 4.347 -0.240 RESID 6 (A): C 178.346 178.346 179.057 -0.711 RESID 6 (A): CA 54.832 54.832 54.818 0.014 RESID 6 (A): CB 19.276 19.276 18.364 0.912 RESID 6 (A): H 7.928 7.928 7.897 0.031 RESID 7 (T): N 112.925 112.925 115.036 -2.111 RESID 7 (T): HA 4.146 4.146 3.975 0.171 RESID 7 (T): C 176.776 176.776 176.966 -0.190 RESID 7 (T): CA 66.156 66.156 67.150 -0.994 RESID 7 (T): CB 68.443 68.443 68.409 0.034 RESID 7 (T): H 7.753 7.753 7.793 -0.040 RESID 8 (G): N 108.739 108.739 109.202 -0.463 RESID 8 (G): C 174.926 174.926 175.341 -0.415 RESID 8 (G): CA 47.496 47.496 46.174 1.322 RESID 8 (G): H 8.336 8.336 7.745 0.591 RESID 9 (L): N 121.062 121.062 122.989 -1.927 RESID 9 (L): HA 4.017 4.017 3.970 0.047 RESID 9 (L): C 178.353 178.353 178.856 -0.503 RESID 9 (L): CA 58.400 58.400 57.596 0.804 RESID 9 (L): CB 41.482 41.482 41.955 -0.473 RESID 9 (L): H 8.048 8.048 7.456 0.592 RESID 10 (V): N 117.880 117.880 116.356 1.524 RESID 10 (V): HA 3.516 3.516 3.764 -0.248 RESID 10 (V): C 177.957 177.957 178.014 -0.057 RESID 10 (V): CA 67.567 67.567 66.062 1.505 RESID 10 (V): CB 31.025 31.025 30.377 0.648 RESID 10 (V): H 8.104 8.104 8.115 -0.011 RESID 11 (G): N 106.151 106.151 107.970 -1.819 RESID 11 (G): C 174.564 174.564 175.375 -0.811 RESID 11 (G): CA 47.941 47.941 46.896 1.045 RESID 11 (G): H 8.312 8.312 7.655 0.657 RESID 12 (A): N 122.322 122.322 124.711 -2.389 RESID 12 (A): HA 4.028 4.028 4.259 -0.231 RESID 12 (A): C 178.920 178.920 179.727 -0.807 RESID 12 (A): CA 55.212 55.212 54.660 0.552 RESID 12 (A): CB 18.612 18.612 18.522 0.090 RESID 12 (A): H 8.185 8.185 7.913 0.272 RESID 13 (L): N 116.964 116.964 119.465 -2.501 RESID 13 (L): HA 3.892 3.892 4.054 -0.162 RESID 13 (L): C 178.578 178.578 179.255 -0.677 RESID 13 (L): CA 58.351 58.351 58.266 0.085 RESID 13 (L): CB 41.337 41.337 41.740 -0.403 RESID 13 (L): H 8.069 8.069 8.530 -0.461 RESID 14 (L): N 118.111 118.111 119.452 -1.341 RESID 14 (L): HA 3.910 3.910 4.035 -0.125 RESID 14 (L): C 178.524 178.524 178.937 -0.413 RESID 14 (L): CA 58.489 58.489 58.361 0.128 RESID 14 (L): CB 41.311 41.311 41.797 -0.486 RESID 14 (L): H 8.253 8.253 7.840 0.413 RESID 15 (L): N 118.412 118.412 119.996 -1.584 RESID 15 (L): HA 3.889 3.889 4.017 -0.128 RESID 15 (L): C 176.957 176.957 178.985 -2.028 RESID 15 (L): CA 58.555 58.555 58.563 -0.008 RESID 15 (L): CB 41.256 41.256 41.951 -0.695 RESID 15 (L): H 8.033 8.033 7.883 0.150 RESID 16 (L): N 116.904 116.904 119.986 -3.082 RESID 16 (L): C 178.339 178.339 178.784 -0.445 RESID 16 (L): CA 58.623 58.623 58.152 0.471 RESID 16 (L): CB 41.407 41.407 41.929 -0.522 RESID 16 (L): H 8.332 8.332 8.403 -0.071 RESID 17 (L): N 118.301 118.301 120.229 -1.928 RESID 17 (L): HA 3.913 3.913 4.024 -0.111 RESID 17 (L): C 178.442 178.442 178.661 -0.219 RESID 17 (L): CA 58.527 58.527 58.363 0.164 RESID 17 (L): CB 41.600 41.600 42.021 -0.421 RESID 17 (L): H 8.126 8.126 7.820 0.306 RESID 18 (V): N 117.796 117.796 119.129 -1.333 RESID 18 (V): HA 4.066 4.066 3.628 0.438 RESID 18 (V): C 177.848 177.848 178.156 -0.308 RESID 18 (V): CA 67.505 67.505 66.830 0.675 RESID 18 (V): CB 31.045 31.045 31.623 -0.578 RESID 18 (V): H 8.045 8.045 7.933 0.112 RESID 19 (V): N 119.307 119.307 119.898 -0.591 RESID 19 (V): HA 3.483 3.483 3.665 -0.182 RESID 19 (V): C 177.363 177.363 177.847 -0.484 RESID 19 (V): CA 67.414 67.414 66.259 1.155 RESID 19 (V): CB 31.107 31.107 30.763 0.344 RESID 19 (V): H 8.182 8.182 8.077 0.105 RESID 20 (A): N 121.029 121.029 122.664 -1.635 RESID 20 (A): HA 3.911 3.911 4.104 -0.193 RESID 20 (A): C 179.329 179.329 179.839 -0.510 RESID 20 (A): CA 55.860 55.860 55.231 0.629 RESID 20 (A): CB 18.228 18.228 18.304 -0.076 RESID 20 (A): H 8.512 8.512 7.916 0.596 RESID 21 (L): N 116.949 116.949 119.436 -2.487 RESID 21 (L): HA 3.935 3.935 4.102 -0.167 RESID 21 (L): C 178.913 178.913 179.050 -0.137 RESID 21 (L): CA 58.314 58.314 57.727 0.586 RESID 21 (L): CB 41.427 41.427 41.935 -0.508 RESID 21 (L): H 8.369 8.369 8.097 0.272 RESID 22 (G): N 106.554 106.554 107.806 -1.252 RESID 22 (G): C 175.186 175.186 176.209 -1.023 RESID 22 (G): CA 48.063 48.063 47.287 0.776 RESID 22 (G): H 8.514 8.514 8.110 0.404 RESID 23 (I): N 121.173 121.173 122.228 -1.055 RESID 23 (I): HA 3.725 3.725 3.730 -0.005 RESID 23 (I): C 178.148 178.148 178.162 -0.014 RESID 23 (I): CA 65.896 65.896 64.892 1.004 RESID 23 (I): CB 37.491 37.491 37.756 -0.265 RESID 23 (I): H 8.561 8.561 8.154 0.407 RESID 24 (G): N 107.064 107.064 107.937 -0.873 RESID 24 (G): C 175.322 175.322 176.975 -1.653 RESID 24 (G): CA 48.072 48.072 47.114 0.958 RESID 24 (G): H 8.504 8.504 8.185 0.319 RESID 25 (L): N 121.163 121.163 122.790 -1.627 RESID 25 (L): HA 3.855 3.855 4.150 -0.295 RESID 25 (L): C 178.817 178.817 178.481 0.336 RESID 25 (L): CA 58.334 58.334 56.924 1.410 RESID 25 (L): CB 41.680 41.680 42.081 -0.401 RESID 25 (L): H 8.470 8.470 8.073 0.397 RESID 26 (F): N 119.922 119.922 120.356 -0.434 RESID 26 (F): HA 4.130 4.130 4.220 -0.090 RESID 26 (F): C 177.766 177.766 176.878 0.888 RESID 26 (F): CA 61.947 61.947 62.073 -0.126 RESID 26 (F): CB 39.516 39.516 39.863 -0.347 RESID 26 (F): H 8.116 8.116 7.980 0.136 RESID 27 (I): N 118.375 118.375 117.742 0.633 RESID 27 (I): HA 3.605 3.605 3.861 -0.256 RESID 27 (I): C 178.230 178.230 177.797 0.433 RESID 27 (I): CA 65.051 65.051 64.381 0.670 RESID 27 (I): CB 37.731 37.731 38.090 -0.359 RESID 27 (I): H 8.437 8.437 8.103 0.334 RESID 28 (R): N 119.543 119.543 119.199 0.344 RESID 28 (R): HA 4.081 4.081 4.173 -0.092 RESID 28 (R): C 178.053 178.053 178.648 -0.595 RESID 28 (R): CA 58.561 58.561 59.497 -0.936 RESID 28 (R): CB 29.874 29.874 30.091 -0.217 RESID 28 (R): H 7.992 7.992 8.116 -0.124 RESID 29 (R): N 118.146 118.146 117.078 1.068 RESID 29 (R): HA 4.088 4.088 4.208 -0.120 RESID 29 (R): C 177.462 177.462 177.799 -0.337 RESID 29 (R): CA 58.198 58.198 57.994 0.204 RESID 29 (R): CB 29.798 29.798 30.089 -0.291 RESID 29 (R): H 7.859 7.859 7.601 0.258 RESID 30 (R): N 118.271 118.271 118.181 0.090 RESID 30 (R): HA 4.056 4.056 4.193 -0.137 RESID 30 (R): C 177.066 177.066 178.207 -1.141 RESID 30 (R): CA 57.870 57.870 58.394 -0.524 RESID 30 (R): CB 29.847 29.847 30.294 -0.447 RESID 30 (R): H 7.713 7.713 7.580 0.133 RESID 31 (H): N 118.215 118.215 117.735 0.480 RESID 31 (H): HA 4.498 4.498 4.420 0.078 RESID 31 (H): C 175.756 175.756 176.552 -0.796 RESID 31 (H): CA 57.302 57.302 59.632 -2.330 RESID 31 (H): CB 29.909 29.909 30.376 -0.467 RESID 31 (H): H 7.938 7.938 7.608 0.330 RESID 32 (I): N 120.536 120.536 116.804 3.732 RESID 32 (I): HA 3.950 3.950 4.059 -0.109 RESID 32 (I): C 176.861 176.861 176.936 -0.075 RESID 32 (I): CA 62.773 62.773 63.208 -0.435 RESID 32 (I): CB 38.340 38.340 38.115 0.224 RESID 32 (I): H 7.777 7.777 7.895 -0.118 RESID 33 (V): N 121.940 121.940 117.716 4.224 RESID 33 (V): HA 3.935 3.935 4.057 -0.122 RESID 33 (V): C 176.438 176.438 176.101 0.337 RESID 33 (V): CA 63.444 63.444 63.078 0.366 RESID 33 (V): CB 32.271 32.271 32.300 -0.029 RESID 33 (V): H 7.937 7.937 7.464 0.473 RESID 34 (R): N 122.674 122.674 121.051 1.623 RESID 34 (R): HA 3.945 3.945 4.407 -0.462 RESID 34 (R): C 176.291 176.291 175.614 0.677 RESID 34 (R): CA 55.683 55.683 55.144 0.539 RESID 34 (R): CB 30.456 30.456 31.770 -1.314 RESID 34 (R): H 7.942 7.942 7.902 0.040 RESID 35 (K): N 122.637 122.637 121.152 1.485 RESID 35 (K): HA 4.194 4.194 4.439 -0.245 RESID 35 (K): C 176.264 176.264 177.509 -1.245 RESID 35 (K): CA 56.610 56.610 55.567 1.043 RESID 35 (K): CB 30.291 30.291 33.399 -3.108 RESID 35 (K): H 8.004 8.004 8.516 -0.512 RESID 36 (R): N 120.653 120.653 121.795 -1.142 RESID 36 (R): HA 4.214 4.214 4.413 -0.199 RESID 36 (R): C 177.070 177.070 177.055 0.015 RESID 36 (R): CA 56.979 56.979 56.514 0.465 RESID 36 (R): CB 30.189 30.189 29.521 0.668 RESID 36 (R): H 8.167 8.167 8.761 -0.594 RESID 37 (T): N 115.490 115.490 110.928 4.562 RESID 37 (T): HA 4.108 4.108 4.190 -0.082 RESID 37 (T): C 174.940 174.940 175.150 -0.210 RESID 37 (T): CA 63.600 63.600 64.022 -0.422 RESID 37 (T): CB 70.087 70.087 68.586 1.501 RESID 37 (T): H 7.919 7.919 8.054 -0.135 RESID 38 (L): N 123.746 123.746 120.777 2.969 RESID 38 (L): HA 4.165 4.165 4.390 -0.225 RESID 38 (L): C 176.817 176.817 177.581 -0.764 RESID 38 (L): CA 56.663 56.663 55.657 1.006 RESID 38 (L): CB 42.195 42.195 41.384 0.811 RESID 38 (L): H 8.094 8.094 7.762 0.332 RESID 39 (R): N 118.747 118.747 118.148 0.599 RESID 39 (R): HA 4.150 4.150 4.262 -0.112 RESID 39 (R): C 176.790 176.790 178.296 -1.506 RESID 39 (R): CA 56.993 56.993 57.876 -0.883 RESID 39 (R): CB 29.753 29.753 30.807 -1.054 RESID 39 (R): H 7.747 7.747 7.997 -0.250 RESID 40 (R): N 120.056 120.056 119.789 0.267 RESID 40 (R): HA 4.198 4.198 4.149 0.049 RESID 40 (R): C 176.971 176.971 177.766 -0.795 RESID 40 (R): CA 56.828 56.828 58.989 -2.161 RESID 40 (R): CB 30.258 30.258 30.253 0.005 RESID 40 (R): H 8.001 8.001 7.896 0.105 RESID 41 (L): N 121.814 121.814 117.740 4.074 RESID 41 (L): HA 4.146 4.146 4.282 -0.136 RESID 41 (L): C 176.681 176.681 177.811 -1.130 RESID 41 (L): CA 56.244 56.244 55.798 0.446 RESID 41 (L): CB 42.051 42.051 42.102 -0.052 RESID 41 (L): H 8.004 8.004 7.414 0.590 RESID 42 (L): N 122.506 122.506 120.388 2.118 RESID 42 (L): HA 4.213 4.213 3.919 0.294 RESID 42 (L): C 177.251 177.251 178.321 -1.070 RESID 42 (L): CA 56.181 56.181 58.040 -1.859 RESID 42 (L): CB 42.265 42.265 42.102 0.163 RESID 42 (L): H 7.990 7.990 7.590 0.400 RESID 43 (Q): N 120.716 120.716 116.541 4.175 RESID 43 (Q): HA 4.115 4.115 4.353 -0.238 RESID 43 (Q): C 176.585 176.585 177.045 -0.460 RESID 43 (Q): CA 56.063 56.063 57.657 -1.594 RESID 43 (Q): CB 29.470 29.470 28.899 0.571 RESID 43 (Q): H 8.246 8.246 7.512 0.734 RESID 44 (E): N 121.318 121.318 118.756 2.562 RESID 44 (E): HA 4.159 4.159 4.238 -0.079 RESID 44 (E): C 176.916 176.916 178.551 -1.635 RESID 44 (E): CA 56.561 56.561 58.490 -1.929 RESID 44 (E): CB 30.306 30.306 29.749 0.557 RESID 44 (E): H 8.073 8.073 8.229 -0.156 RESID 45 (R): N 120.626 120.626 119.248 1.378 RESID 45 (R): HA 4.186 4.186 4.365 -0.179 RESID 45 (R): C 177.653 177.653 178.483 -0.830 RESID 45 (R): CA 57.486 57.486 56.791 0.695 RESID 45 (R): CB 30.299 30.299 30.373 -0.074 RESID 45 (R): H 7.953 7.953 7.806 0.147 RESID 46 (E): N 120.256 120.256 118.131 2.125 RESID 46 (E): HA 4.162 4.162 4.194 -0.032 RESID 46 (E): C 176.261 176.261 176.987 -0.726 RESID 46 (E): CA 56.959 56.959 58.463 -1.504 RESID 46 (E): CB 30.337 30.337 29.705 0.632 RESID 46 (E): H 8.070 8.070 8.078 -0.008 RESID 47 (L): N 123.451 123.451 119.201 4.250 RESID 47 (L): HA 4.282 4.282 4.483 -0.201 RESID 47 (L): C 177.005 177.005 175.812 1.193 RESID 47 (L): CA 55.520 55.520 55.297 0.223 RESID 47 (L): CB 42.168 42.168 43.421 -1.253 RESID 47 (L): H 8.065 8.065 7.535 0.530 RESID 48 (V): N 119.974 119.974 119.271 0.703 RESID 48 (V): HA 4.096 4.096 4.311 -0.215 RESID 48 (V): C 175.885 175.885 174.788 1.097 RESID 48 (V): CA 62.191 62.191 61.374 0.817 RESID 48 (V): CB 32.969 32.969 32.336 0.633 RESID 48 (V): H 7.796 7.796 7.098 0.698 RESID 49 (E): N 125.448 125.448 122.903 2.545 RESID 49 (E): HA 4.509 4.509 4.574 -0.065 RESID 49 (E): CA 54.618 54.618 53.463 1.155 RESID 49 (E): CB 29.785 29.785 31.069 -1.284 RESID 49 (E): H 8.188 8.188 7.990 0.198 RESID 50 (P): HA 4.418 4.418 4.471 -0.053 RESID 50 (P): CA 63.417 63.417 62.816 0.602 RESID 50 (P): CB 32.306 32.306 32.149 0.157 RESID 51 (L): N 121.670 121.670 125.941 -4.271 RESID 51 (L): HA 4.357 4.357 4.596 -0.239 RESID 51 (L): C 177.565 177.565 175.866 1.699 RESID 51 (L): CA 55.356 55.356 55.544 -0.188 RESID 51 (L): CB 42.397 42.397 41.986 0.411 RESID 51 (L): H 8.133 8.133 8.397 -0.264 RESID 52 (T): N 116.165 116.165 116.961 -0.796 RESID 52 (T): HA 4.536 4.536 4.790 -0.254 RESID 52 (T): CA 59.829 59.829 58.963 0.866 RESID 52 (T): CB 69.776 69.776 69.851 -0.075 RESID 52 (T): H 7.990 7.990 7.824 0.166 RESID 53 (P): HA 4.573 4.573 4.696 -0.123 RESID 53 (P): C 177.264 177.264 176.842 0.422 RESID 53 (P): CA 63.591 63.591 63.092 0.499 RESID 53 (P): CB 32.080 32.080 32.211 -0.131 RESID 54 (S): N 115.163 115.163 119.746 -4.583 RESID 54 (S): HA 4.380 4.380 4.521 -0.141 RESID 54 (S): C 175.407 175.407 174.585 0.822 RESID 54 (S): CA 58.774 58.774 58.431 0.342 RESID 54 (S): CB 63.925 63.925 64.499 -0.574 RESID 54 (S): H 8.162 8.162 8.853 -0.691 RESID 55 (G): N 110.787 110.787 110.627 0.160 RESID 55 (G): C 174.261 174.261 173.402 0.859 RESID 55 (G): CA 45.723 45.723 45.350 0.373 RESID 55 (G): H 8.242 8.242 7.943 0.299 RESID 56 (E): N 120.524 120.524 120.811 -0.287 RESID 56 (E): HA 4.196 4.196 4.627 -0.431 RESID 56 (E): CA 56.986 56.986 55.516 1.470 RESID 56 (E): CB 30.148 30.148 31.573 -1.425 RESID 56 (E): H 8.019 8.019 8.428 -0.409 RESID 57 (K): N 120.875 120.875 122.725 -1.850 RESID 57 (K): HA 4.242 4.242 4.299 -0.057 RESID 57 (K): C 177.851 177.851 177.843 0.008 RESID 57 (K): CA 57.479 57.479 58.185 -0.706 RESID 57 (K): CB 30.052 30.052 32.703 -2.651 RESID 57 (K): H 8.184 8.184 8.672 -0.488 RESID 58 (L): N 120.349 120.349 118.931 1.418 RESID 58 (L): HA 4.230 4.230 4.320 -0.090 RESID 58 (L): CA 56.343 56.343 55.125 1.218 RESID 58 (L): CB 41.893 41.893 42.412 -0.519 RESID 58 (L): H 7.939 7.939 7.831 0.108 RESID 59 (W): N 119.202 119.202 120.376 -1.174 RESID 59 (W): HA 4.604 4.604 4.854 -0.250 RESID 59 (W): C 175.800 175.800 175.092 0.708 RESID 59 (W): CA 56.816 56.816 56.505 0.311 RESID 59 (W): CB 29.371 29.371 31.443 -2.072 RESID 59 (W): H 8.036 8.036 7.652 0.384 N HA C CA CB H RESID 3 (P): ----- -0.135 ----- 0.921 -0.794 ----- RESID 4 (S): ----- 0.067 -0.143 0.078 0.471 ----- RESID 5 (I): 0.012 0.005 -0.724 -0.077 0.413 0.554 RESID 6 (A): 1.334 -0.240 -0.711 0.014 0.912 0.031 RESID 7 (T): -2.111 0.171 -0.190 -0.994 0.034 -0.040 RESID 8 (G): -0.463 ----- -0.415 1.322 ----- 0.591 RESID 9 (L): -1.927 0.047 -0.503 0.804 -0.473 0.592 RESID 10 (V): 1.524 -0.248 -0.057 1.505 0.648 -0.011 RESID 11 (G): -1.819 ----- -0.811 1.045 ----- 0.657 RESID 12 (A): -2.389 -0.231 -0.807 0.552 0.090 0.272 RESID 13 (L): -2.501 -0.162 -0.677 0.085 -0.403 -0.461 RESID 14 (L): -1.341 -0.125 -0.413 0.128 -0.486 0.413 RESID 15 (L): -1.584 -0.128 -2.028 -0.008 -0.695 0.150 RESID 16 (L): -3.082 ----- -0.445 0.471 -0.522 -0.071 RESID 17 (L): -1.928 -0.111 -0.219 0.164 -0.421 0.306 RESID 18 (V): -1.333 0.438 -0.308 0.675 -0.578 0.112 RESID 19 (V): -0.591 -0.182 -0.484 1.155 0.344 0.105 RESID 20 (A): -1.635 -0.193 -0.510 0.629 -0.076 0.596 RESID 21 (L): -2.487 -0.167 -0.137 0.586 -0.508 0.272 RESID 22 (G): -1.252 ----- -1.023 0.776 ----- 0.404 RESID 23 (I): -1.055 -0.005 -0.014 1.004 -0.265 0.407 RESID 24 (G): -0.873 ----- -1.653 0.958 ----- 0.319 RESID 25 (L): -1.627 -0.295 0.336 1.410 -0.401 0.397 RESID 26 (F): -0.434 -0.090 0.888 -0.126 -0.347 0.136 RESID 27 (I): 0.633 -0.256 0.433 0.670 -0.359 0.334 RESID 28 (R): 0.344 -0.092 -0.595 -0.936 -0.217 -0.124 RESID 29 (R): 1.068 -0.120 -0.337 0.204 -0.291 0.258 RESID 30 (R): 0.090 -0.137 -1.141 -0.524 -0.447 0.133 RESID 31 (H): 0.480 0.078 -0.796 -2.330 -0.467 0.330 RESID 32 (I): 3.732 -0.109 -0.075 -0.435 0.224 -0.118 RESID 33 (V): 4.224 -0.122 0.337 0.366 -0.029 0.473 RESID 34 (R): 1.623 -0.462 0.677 0.539 -1.314 0.040 RESID 35 (K): 1.485 -0.245 -1.245 1.043 -3.108 -0.512 RESID 36 (R): -1.142 -0.199 0.015 0.465 0.668 -0.594 RESID 37 (T): 4.562 -0.082 -0.210 -0.422 1.501 -0.135 RESID 38 (L): 2.969 -0.225 -0.764 1.006 0.811 0.332 RESID 39 (R): 0.599 -0.112 -1.506 -0.883 -1.054 -0.250 RESID 40 (R): 0.267 0.049 -0.795 -2.161 0.005 0.105 RESID 41 (L): 4.074 -0.136 -1.130 0.446 -0.052 0.590 RESID 42 (L): 2.118 0.294 -1.070 -1.859 0.163 0.400 RESID 43 (Q): 4.175 -0.238 -0.460 -1.594 0.571 0.734 RESID 44 (E): 2.562 -0.079 -1.635 -1.929 0.557 -0.156 RESID 45 (R): 1.378 -0.179 -0.830 0.695 -0.074 0.147 RESID 46 (E): 2.125 -0.032 -0.726 -1.504 0.632 -0.008 RESID 47 (L): 4.250 -0.201 1.193 0.223 -1.253 0.530 RESID 48 (V): 0.703 -0.215 1.097 0.817 0.633 0.698 RESID 49 (E): 2.545 -0.065 ----- 1.155 -1.284 0.198 RESID 50 (P): ----- -0.053 ----- 0.602 0.157 ----- RESID 51 (L): -4.271 -0.239 1.699 -0.188 0.411 -0.264 RESID 52 (T): -0.796 -0.254 ----- 0.866 -0.075 0.166 RESID 53 (P): ----- -0.123 0.422 0.499 -0.131 ----- RESID 54 (S): -4.583 -0.141 0.822 0.342 -0.574 -0.691 RESID 55 (G): 0.160 ----- 0.859 0.373 ----- 0.299 RESID 56 (E): -0.287 -0.431 ----- 1.470 -1.425 -0.409 RESID 57 (K): -1.850 -0.057 0.008 -0.706 -2.651 -0.488 RESID 58 (L): 1.418 -0.090 ----- 1.218 -0.519 0.108 RESID 59 (W): -1.174 -0.250 0.708 0.311 -2.072 0.384 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 54 Average Difference: -0.223 +/- 2.340 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 57 Average Difference: 0.116 +/- 0.150 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 51 Average Difference: 0.316 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 58 Average Difference: -0.154 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 53 Average Difference: 0.167 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 54 Average Difference: -0.152 +/- 0.346 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 120.730 7.261 RESID 2 (I): HA 4.378 4.378 4.569 -0.191 RESID 2 (I): CA 57.034 57.034 59.144 -2.110 RESID 2 (I): CB 43.310 43.310 37.988 5.322 RESID 2 (I): H 7.664 7.664 8.263 -0.599 RESID 3 (P): HA 4.348 4.348 4.594 -0.246 RESID 3 (P): CA 63.373 63.373 62.425 0.948 RESID 3 (P): CB 32.206 32.206 32.775 -0.569 RESID 4 (S): HA 4.348 4.348 4.369 -0.021 RESID 4 (S): C 175.984 175.984 176.333 -0.349 RESID 4 (S): CA 59.529 59.529 60.067 -0.538 RESID 4 (S): CB 63.804 63.804 63.195 0.609 RESID 5 (I): N 120.706 120.706 120.244 0.462 RESID 5 (I): HA 3.996 3.996 4.000 -0.004 RESID 5 (I): C 176.210 176.210 176.959 -0.749 RESID 5 (I): CA 62.595 62.595 62.800 -0.205 RESID 5 (I): CB 38.248 38.248 37.737 0.511 RESID 5 (I): H 8.271 8.271 7.839 0.432 RESID 6 (A): N 123.151 123.151 121.596 1.555 RESID 6 (A): HA 4.107 4.107 4.327 -0.220 RESID 6 (A): C 178.346 178.346 179.250 -0.904 RESID 6 (A): CA 54.832 54.832 54.850 -0.018 RESID 6 (A): CB 19.276 19.276 18.481 0.795 RESID 6 (A): H 7.928 7.928 7.886 0.042 RESID 7 (T): N 112.925 112.925 114.472 -1.547 RESID 7 (T): HA 4.146 4.146 3.991 0.155 RESID 7 (T): C 176.776 176.776 176.909 -0.133 RESID 7 (T): CA 66.156 66.156 66.828 -0.672 RESID 7 (T): CB 68.443 68.443 68.456 -0.012 RESID 7 (T): H 7.753 7.753 7.753 0.000 RESID 8 (G): N 108.739 108.739 109.358 -0.619 RESID 8 (G): C 174.926 174.926 175.470 -0.544 RESID 8 (G): CA 47.496 47.496 46.258 1.238 RESID 8 (G): H 8.336 8.336 7.725 0.611 RESID 9 (L): N 121.062 121.062 122.989 -1.927 RESID 9 (L): HA 4.017 4.017 3.971 0.046 RESID 9 (L): C 178.353 178.353 178.862 -0.509 RESID 9 (L): CA 58.400 58.400 57.592 0.808 RESID 9 (L): CB 41.482 41.482 41.956 -0.474 RESID 9 (L): H 8.048 8.048 7.458 0.590 RESID 10 (V): N 117.880 117.880 116.308 1.572 RESID 10 (V): HA 3.516 3.516 3.767 -0.251 RESID 10 (V): C 177.957 177.957 178.009 -0.052 RESID 10 (V): CA 67.567 67.567 66.048 1.519 RESID 10 (V): CB 31.025 31.025 30.364 0.661 RESID 10 (V): H 8.104 8.104 8.123 -0.019 RESID 11 (G): N 106.151 106.151 108.038 -1.887 RESID 11 (G): C 174.564 174.564 175.358 -0.794 RESID 11 (G): CA 47.941 47.941 46.860 1.081 RESID 11 (G): H 8.312 8.312 7.646 0.666 RESID 12 (A): N 122.322 122.322 124.677 -2.355 RESID 12 (A): HA 4.028 4.028 4.263 -0.235 RESID 12 (A): C 178.920 178.920 179.747 -0.827 RESID 12 (A): CA 55.212 55.212 54.652 0.560 RESID 12 (A): CB 18.612 18.612 18.526 0.086 RESID 12 (A): H 8.185 8.185 7.908 0.277 RESID 13 (L): N 116.964 116.964 119.492 -2.528 RESID 13 (L): HA 3.892 3.892 4.065 -0.173 RESID 13 (L): C 178.578 178.578 179.222 -0.644 RESID 13 (L): CA 58.351 58.351 58.240 0.111 RESID 13 (L): CB 41.337 41.337 41.762 -0.425 RESID 13 (L): H 8.069 8.069 8.561 -0.492 RESID 14 (L): N 118.111 118.111 119.502 -1.391 RESID 14 (L): HA 3.910 3.910 4.026 -0.116 RESID 14 (L): C 178.524 178.524 178.935 -0.411 RESID 14 (L): CA 58.489 58.489 58.359 0.130 RESID 14 (L): CB 41.311 41.311 41.791 -0.480 RESID 14 (L): H 8.253 8.253 7.835 0.418 RESID 15 (L): N 118.412 118.412 120.015 -1.603 RESID 15 (L): HA 3.889 3.889 4.005 -0.116 RESID 15 (L): C 176.957 176.957 178.935 -1.978 RESID 15 (L): CA 58.555 58.555 58.630 -0.075 RESID 15 (L): CB 41.256 41.256 41.960 -0.704 RESID 15 (L): H 8.033 8.033 7.891 0.142 RESID 16 (L): N 116.904 116.904 119.873 -2.969 RESID 16 (L): C 178.339 178.339 178.790 -0.451 RESID 16 (L): CA 58.623 58.623 58.095 0.528 RESID 16 (L): CB 41.407 41.407 41.928 -0.521 RESID 16 (L): H 8.332 8.332 8.322 0.010 RESID 17 (L): N 118.301 118.301 120.242 -1.941 RESID 17 (L): HA 3.913 3.913 4.027 -0.114 RESID 17 (L): C 178.442 178.442 178.648 -0.206 RESID 17 (L): CA 58.527 58.527 58.344 0.182 RESID 17 (L): CB 41.600 41.600 42.009 -0.409 RESID 17 (L): H 8.126 8.126 7.828 0.298 RESID 18 (V): N 117.796 117.796 119.212 -1.416 RESID 18 (V): HA 4.066 4.066 3.622 0.444 RESID 18 (V): C 177.848 177.848 178.148 -0.300 RESID 18 (V): CA 67.505 67.505 66.835 0.670 RESID 18 (V): CB 31.045 31.045 31.612 -0.567 RESID 18 (V): H 8.045 8.045 7.924 0.121 RESID 19 (V): N 119.307 119.307 119.897 -0.590 RESID 19 (V): HA 3.483 3.483 3.660 -0.177 RESID 19 (V): C 177.363 177.363 177.843 -0.480 RESID 19 (V): CA 67.414 67.414 66.314 1.101 RESID 19 (V): CB 31.107 31.107 30.738 0.369 RESID 19 (V): H 8.182 8.182 8.079 0.103 RESID 20 (A): N 121.029 121.029 122.572 -1.543 RESID 20 (A): HA 3.911 3.911 4.115 -0.204 RESID 20 (A): C 179.329 179.329 179.895 -0.566 RESID 20 (A): CA 55.860 55.860 55.190 0.670 RESID 20 (A): CB 18.228 18.228 18.327 -0.099 RESID 20 (A): H 8.512 8.512 7.925 0.587 RESID 21 (L): N 116.949 116.949 119.444 -2.495 RESID 21 (L): HA 3.935 3.935 4.119 -0.184 RESID 21 (L): C 178.913 178.913 179.033 -0.120 RESID 21 (L): CA 58.314 58.314 57.673 0.641 RESID 21 (L): CB 41.427 41.427 41.946 -0.519 RESID 21 (L): H 8.369 8.369 8.118 0.251 RESID 22 (G): N 106.554 106.554 107.944 -1.390 RESID 22 (G): C 175.186 175.186 176.189 -1.003 RESID 22 (G): CA 48.063 48.063 47.304 0.759 RESID 22 (G): H 8.514 8.514 8.118 0.396 RESID 23 (I): N 121.173 121.173 122.033 -0.860 RESID 23 (I): HA 3.725 3.725 3.756 -0.031 RESID 23 (I): C 178.148 178.148 178.193 -0.045 RESID 23 (I): CA 65.896 65.896 64.791 1.105 RESID 23 (I): CB 37.491 37.491 37.720 -0.229 RESID 23 (I): H 8.561 8.561 8.160 0.401 RESID 24 (G): N 107.064 107.064 108.508 -1.444 RESID 24 (G): C 175.322 175.322 175.968 -0.646 RESID 24 (G): CA 48.072 48.072 47.262 0.810 RESID 24 (G): H 8.504 8.504 8.241 0.263 RESID 25 (L): N 121.163 121.163 121.875 -0.712 RESID 25 (L): HA 3.855 3.855 4.147 -0.292 RESID 25 (L): C 178.817 178.817 178.928 -0.111 RESID 25 (L): CA 58.334 58.334 57.033 1.301 RESID 25 (L): CB 41.680 41.680 42.113 -0.433 RESID 25 (L): H 8.470 8.470 8.022 0.448 RESID 26 (F): N 119.922 119.922 120.341 -0.419 RESID 26 (F): HA 4.130 4.130 4.216 -0.086 RESID 26 (F): C 177.766 177.766 176.828 0.938 RESID 26 (F): CA 61.947 61.947 61.804 0.143 RESID 26 (F): CB 39.516 39.516 39.911 -0.395 RESID 26 (F): H 8.116 8.116 7.981 0.135 RESID 27 (I): N 118.375 118.375 117.240 1.135 RESID 27 (I): HA 3.605 3.605 3.945 -0.340 RESID 27 (I): C 178.230 178.230 178.028 0.202 RESID 27 (I): CA 65.051 65.051 62.545 2.506 RESID 27 (I): CB 37.731 37.731 37.236 0.495 RESID 27 (I): H 8.437 8.437 8.199 0.238 RESID 28 (R): N 119.543 119.543 119.149 0.394 RESID 28 (R): HA 4.081 4.081 4.420 -0.339 RESID 28 (R): C 178.053 178.053 177.799 0.254 RESID 28 (R): CA 58.561 58.561 58.911 -0.350 RESID 28 (R): CB 29.874 29.874 30.231 -0.357 RESID 28 (R): H 7.992 7.992 8.057 -0.065 RESID 29 (R): N 118.146 118.146 116.270 1.876 RESID 29 (R): HA 4.088 4.088 4.262 -0.174 RESID 29 (R): C 177.462 177.462 178.171 -0.709 RESID 29 (R): CA 58.198 58.198 57.761 0.437 RESID 29 (R): CB 29.798 29.798 30.226 -0.427 RESID 29 (R): H 7.859 7.859 7.608 0.251 RESID 30 (R): N 118.271 118.271 118.972 -0.701 RESID 30 (R): HA 4.056 4.056 4.192 -0.136 RESID 30 (R): C 177.066 177.066 177.803 -0.737 RESID 30 (R): CA 57.870 57.870 58.350 -0.480 RESID 30 (R): CB 29.847 29.847 30.192 -0.345 RESID 30 (R): H 7.713 7.713 7.520 0.193 RESID 31 (H): N 118.215 118.215 118.384 -0.169 RESID 31 (H): HA 4.498 4.498 4.584 -0.086 RESID 31 (H): C 175.756 175.756 176.887 -1.131 RESID 31 (H): CA 57.302 57.302 59.139 -1.837 RESID 31 (H): CB 29.909 29.909 29.659 0.250 RESID 31 (H): H 7.938 7.938 7.617 0.321 RESID 32 (I): N 120.536 120.536 118.026 2.510 RESID 32 (I): HA 3.950 3.950 3.919 0.031 RESID 32 (I): C 176.861 176.861 176.365 0.496 RESID 32 (I): CA 62.773 62.773 63.640 -0.867 RESID 32 (I): CB 38.340 38.340 37.736 0.604 RESID 32 (I): H 7.777 7.777 7.530 0.247 RESID 33 (V): N 121.940 121.940 118.591 3.349 RESID 33 (V): HA 3.935 3.935 4.050 -0.115 RESID 33 (V): C 176.438 176.438 176.017 0.421 RESID 33 (V): CA 63.444 63.444 63.799 -0.355 RESID 33 (V): CB 32.271 32.271 32.795 -0.524 RESID 33 (V): H 7.937 7.937 7.236 0.701 RESID 34 (R): N 122.674 122.674 121.511 1.163 RESID 34 (R): HA 3.945 3.945 4.567 -0.622 RESID 34 (R): C 176.291 176.291 174.625 1.666 RESID 34 (R): CA 55.683 55.683 55.195 0.488 RESID 34 (R): CB 30.456 30.456 31.776 -1.320 RESID 34 (R): H 7.942 7.942 7.810 0.132 RESID 35 (K): N 122.637 122.637 124.103 -1.466 RESID 35 (K): HA 4.194 4.194 4.546 -0.352 RESID 35 (K): C 176.264 176.264 175.960 0.304 RESID 35 (K): CA 56.610 56.610 55.991 0.619 RESID 35 (K): CB 30.291 30.291 33.586 -3.295 RESID 35 (K): H 8.004 8.004 8.712 -0.708 RESID 36 (R): N 120.653 120.653 121.045 -0.392 RESID 36 (R): HA 4.214 4.214 4.057 0.157 RESID 36 (R): C 177.070 177.070 176.734 0.336 RESID 36 (R): CA 56.979 56.979 57.337 -0.358 RESID 36 (R): CB 30.189 30.189 28.923 1.266 RESID 36 (R): H 8.167 8.167 9.007 -0.840 RESID 37 (T): N 115.490 115.490 109.614 5.876 RESID 37 (T): HA 4.108 4.108 4.186 -0.078 RESID 37 (T): C 174.940 174.940 175.099 -0.159 RESID 37 (T): CA 63.600 63.600 63.901 -0.301 RESID 37 (T): CB 70.087 70.087 69.130 0.957 RESID 37 (T): H 7.919 7.919 7.965 -0.046 RESID 38 (L): N 123.746 123.746 121.187 2.559 RESID 38 (L): HA 4.165 4.165 4.353 -0.188 RESID 38 (L): C 176.817 176.817 177.661 -0.844 RESID 38 (L): CA 56.663 56.663 56.678 -0.015 RESID 38 (L): CB 42.195 42.195 42.165 0.030 RESID 38 (L): H 8.094 8.094 7.894 0.200 RESID 39 (R): N 118.747 118.747 117.660 1.087 RESID 39 (R): HA 4.150 4.150 4.038 0.112 RESID 39 (R): C 176.790 176.790 177.903 -1.113 RESID 39 (R): CA 56.993 56.993 59.752 -2.759 RESID 39 (R): CB 29.753 29.753 29.798 -0.045 RESID 39 (R): H 7.747 7.747 8.541 -0.794 RESID 40 (R): N 120.056 120.056 117.443 2.613 RESID 40 (R): HA 4.198 4.198 4.103 0.096 RESID 40 (R): C 176.971 176.971 177.322 -0.351 RESID 40 (R): CA 56.828 56.828 58.441 -1.613 RESID 40 (R): CB 30.258 30.258 30.288 -0.030 RESID 40 (R): H 8.001 8.001 7.637 0.364 RESID 41 (L): N 121.814 121.814 116.801 5.013 RESID 41 (L): HA 4.146 4.146 4.360 -0.214 RESID 41 (L): C 176.681 176.681 177.178 -0.497 RESID 41 (L): CA 56.244 56.244 55.516 0.728 RESID 41 (L): CB 42.051 42.051 42.872 -0.821 RESID 41 (L): H 8.004 8.004 7.225 0.779 RESID 42 (L): N 122.506 122.506 119.300 3.206 RESID 42 (L): HA 4.213 4.213 4.223 -0.010 RESID 42 (L): C 177.251 177.251 178.203 -0.952 RESID 42 (L): CA 56.181 56.181 57.233 -1.052 RESID 42 (L): CB 42.265 42.265 43.200 -0.935 RESID 42 (L): H 7.990 7.990 8.577 -0.587 RESID 43 (Q): N 120.716 120.716 117.362 3.354 RESID 43 (Q): HA 4.115 4.115 4.016 0.099 RESID 43 (Q): C 176.585 176.585 178.514 -1.929 RESID 43 (Q): CA 56.063 56.063 58.740 -2.677 RESID 43 (Q): CB 29.470 29.470 28.656 0.814 RESID 43 (Q): H 8.246 8.246 7.874 0.372 RESID 44 (E): N 121.318 121.318 117.553 3.765 RESID 44 (E): HA 4.159 4.159 4.221 -0.062 RESID 44 (E): C 176.916 176.916 177.072 -0.156 RESID 44 (E): CA 56.561 56.561 58.009 -1.448 RESID 44 (E): CB 30.306 30.306 29.730 0.576 RESID 44 (E): H 8.073 8.073 7.819 0.254 RESID 45 (R): N 120.626 120.626 117.458 3.168 RESID 45 (R): HA 4.186 4.186 4.261 -0.075 RESID 45 (R): C 177.653 177.653 177.055 0.598 RESID 45 (R): CA 57.486 57.486 57.023 0.463 RESID 45 (R): CB 30.299 30.299 30.452 -0.153 RESID 45 (R): H 7.953 7.953 7.389 0.564 RESID 46 (E): N 120.256 120.256 117.549 2.707 RESID 46 (E): HA 4.162 4.162 4.806 -0.644 RESID 46 (E): C 176.261 176.261 177.657 -1.396 RESID 46 (E): CA 56.959 56.959 57.414 -0.455 RESID 46 (E): CB 30.337 30.337 30.922 -0.584 RESID 46 (E): H 8.070 8.070 7.903 0.167 RESID 47 (L): N 123.451 123.451 120.854 2.597 RESID 47 (L): HA 4.282 4.282 4.301 -0.019 RESID 47 (L): C 177.005 177.005 176.146 0.859 RESID 47 (L): CA 55.520 55.520 56.611 -1.091 RESID 47 (L): CB 42.168 42.168 41.843 0.325 RESID 47 (L): H 8.065 8.065 7.881 0.184 RESID 48 (V): N 119.974 119.974 116.657 3.317 RESID 48 (V): HA 4.096 4.096 4.303 -0.207 RESID 48 (V): C 175.885 175.885 175.367 0.518 RESID 48 (V): CA 62.191 62.191 60.588 1.603 RESID 48 (V): CB 32.969 32.969 30.889 2.080 RESID 48 (V): H 7.796 7.796 7.553 0.243 RESID 49 (E): N 125.448 125.448 122.965 2.483 RESID 49 (E): HA 4.509 4.509 4.652 -0.143 RESID 49 (E): CA 54.618 54.618 54.280 0.338 RESID 49 (E): CB 29.785 29.785 30.181 -0.397 RESID 49 (E): H 8.188 8.188 8.070 0.118 RESID 50 (P): HA 4.418 4.418 4.489 -0.071 RESID 50 (P): CA 63.417 63.417 62.929 0.488 RESID 50 (P): CB 32.306 32.306 32.332 -0.026 RESID 51 (L): N 121.670 121.670 123.134 -1.464 RESID 51 (L): HA 4.357 4.357 4.623 -0.266 RESID 51 (L): C 177.565 177.565 176.393 1.172 RESID 51 (L): CA 55.356 55.356 55.575 -0.219 RESID 51 (L): CB 42.397 42.397 42.641 -0.244 RESID 51 (L): H 8.133 8.133 8.428 -0.295 RESID 52 (T): N 116.165 116.165 115.595 0.570 RESID 52 (T): HA 4.536 4.536 4.796 -0.260 RESID 52 (T): CA 59.829 59.829 59.097 0.732 RESID 52 (T): CB 69.776 69.776 70.187 -0.411 RESID 52 (T): H 7.990 7.990 7.822 0.168 RESID 53 (P): HA 4.573 4.573 4.607 -0.034 RESID 53 (P): C 177.264 177.264 175.933 1.331 RESID 53 (P): CA 63.591 63.591 63.043 0.548 RESID 53 (P): CB 32.080 32.080 32.389 -0.308 RESID 54 (S): N 115.163 115.163 117.752 -2.589 RESID 54 (S): HA 4.380 4.380 4.497 -0.117 RESID 54 (S): C 175.407 175.407 175.237 0.170 RESID 54 (S): CA 58.774 58.774 58.624 0.150 RESID 54 (S): CB 63.925 63.925 64.290 -0.365 RESID 54 (S): H 8.162 8.162 8.598 -0.436 RESID 55 (G): N 110.787 110.787 110.343 0.444 RESID 55 (G): C 174.261 174.261 173.179 1.082 RESID 55 (G): CA 45.723 45.723 45.033 0.690 RESID 55 (G): H 8.242 8.242 7.676 0.566 RESID 56 (E): N 120.524 120.524 120.277 0.247 RESID 56 (E): HA 4.196 4.196 4.386 -0.190 RESID 56 (E): CA 56.986 56.986 55.522 1.464 RESID 56 (E): CB 30.148 30.148 31.286 -1.138 RESID 56 (E): H 8.019 8.019 7.856 0.163 RESID 57 (K): N 120.875 120.875 123.256 -2.381 RESID 57 (K): HA 4.242 4.242 4.167 0.075 RESID 57 (K): C 177.851 177.851 177.331 0.520 RESID 57 (K): CA 57.479 57.479 57.699 -0.220 RESID 57 (K): CB 30.052 30.052 32.733 -2.681 RESID 57 (K): H 8.184 8.184 8.506 -0.322 RESID 58 (L): N 120.349 120.349 118.156 2.193 RESID 58 (L): HA 4.230 4.230 4.430 -0.200 RESID 58 (L): CA 56.343 56.343 54.949 1.394 RESID 58 (L): CB 41.893 41.893 42.537 -0.644 RESID 58 (L): H 7.939 7.939 7.649 0.290 RESID 59 (W): N 119.202 119.202 118.058 1.144 RESID 59 (W): HA 4.604 4.604 4.413 0.191 RESID 59 (W): C 175.800 175.800 175.980 -0.180 RESID 59 (W): CA 56.816 56.816 57.258 -0.442 RESID 59 (W): CB 29.371 29.371 28.872 0.499 RESID 59 (W): H 8.036 8.036 7.486 0.550 N HA C CA CB H RESID 3 (P): ----- -0.246 ----- 0.948 -0.569 ----- RESID 4 (S): ----- -0.021 -0.349 -0.538 0.609 ----- RESID 5 (I): 0.462 -0.004 -0.749 -0.205 0.511 0.432 RESID 6 (A): 1.555 -0.220 -0.904 -0.018 0.795 0.042 RESID 7 (T): -1.547 0.155 -0.133 -0.672 -0.012 0.000 RESID 8 (G): -0.619 ----- -0.544 1.238 ----- 0.611 RESID 9 (L): -1.927 0.046 -0.509 0.808 -0.474 0.590 RESID 10 (V): 1.572 -0.251 -0.052 1.519 0.661 -0.019 RESID 11 (G): -1.887 ----- -0.794 1.081 ----- 0.666 RESID 12 (A): -2.355 -0.235 -0.827 0.560 0.086 0.277 RESID 13 (L): -2.528 -0.173 -0.644 0.111 -0.425 -0.492 RESID 14 (L): -1.391 -0.116 -0.411 0.130 -0.480 0.418 RESID 15 (L): -1.603 -0.116 -1.978 -0.075 -0.704 0.142 RESID 16 (L): -2.969 ----- -0.451 0.528 -0.521 0.010 RESID 17 (L): -1.941 -0.114 -0.206 0.182 -0.409 0.298 RESID 18 (V): -1.416 0.444 -0.300 0.670 -0.567 0.121 RESID 19 (V): -0.590 -0.177 -0.480 1.101 0.369 0.103 RESID 20 (A): -1.543 -0.204 -0.566 0.670 -0.099 0.587 RESID 21 (L): -2.495 -0.184 -0.120 0.641 -0.519 0.251 RESID 22 (G): -1.390 ----- -1.003 0.759 ----- 0.396 RESID 23 (I): -0.860 -0.031 -0.045 1.105 -0.229 0.401 RESID 24 (G): -1.444 ----- -0.646 0.810 ----- 0.263 RESID 25 (L): -0.712 -0.292 -0.111 1.301 -0.433 0.448 RESID 26 (F): -0.419 -0.086 0.938 0.143 -0.395 0.135 RESID 27 (I): 1.135 -0.340 0.202 2.506 0.495 0.238 RESID 28 (R): 0.394 -0.339 0.254 -0.350 -0.357 -0.065 RESID 29 (R): 1.876 -0.174 -0.709 0.437 -0.427 0.251 RESID 30 (R): -0.701 -0.136 -0.737 -0.480 -0.345 0.193 RESID 31 (H): -0.169 -0.086 -1.131 -1.837 0.250 0.321 RESID 32 (I): 2.510 0.031 0.496 -0.867 0.604 0.247 RESID 33 (V): 3.349 -0.115 0.421 -0.355 -0.524 0.701 RESID 34 (R): 1.163 -0.622 1.666 0.488 -1.320 0.132 RESID 35 (K): -1.466 -0.352 0.304 0.619 -3.295 -0.708 RESID 36 (R): -0.392 0.157 0.336 -0.358 1.266 -0.840 RESID 37 (T): 5.876 -0.078 -0.159 -0.301 0.957 -0.046 RESID 38 (L): 2.559 -0.188 -0.844 -0.015 0.030 0.200 RESID 39 (R): 1.087 0.112 -1.113 -2.759 -0.045 -0.794 RESID 40 (R): 2.613 0.096 -0.351 -1.613 -0.030 0.364 RESID 41 (L): 5.013 -0.214 -0.497 0.728 -0.821 0.779 RESID 42 (L): 3.206 -0.010 -0.952 -1.052 -0.935 -0.587 RESID 43 (Q): 3.354 0.099 -1.929 -2.677 0.814 0.372 RESID 44 (E): 3.765 -0.062 -0.156 -1.448 0.576 0.254 RESID 45 (R): 3.168 -0.075 0.598 0.463 -0.153 0.564 RESID 46 (E): 2.707 -0.644 -1.396 -0.455 -0.584 0.167 RESID 47 (L): 2.597 -0.019 0.859 -1.091 0.325 0.184 RESID 48 (V): 3.317 -0.207 0.518 1.603 2.080 0.243 RESID 49 (E): 2.483 -0.143 ----- 0.338 -0.397 0.118 RESID 50 (P): ----- -0.071 ----- 0.488 -0.026 ----- RESID 51 (L): -1.464 -0.266 1.172 -0.219 -0.244 -0.295 RESID 52 (T): 0.570 -0.260 ----- 0.732 -0.411 0.168 RESID 53 (P): ----- -0.034 1.331 0.548 -0.308 ----- RESID 54 (S): -2.589 -0.117 0.170 0.150 -0.365 -0.436 RESID 55 (G): 0.444 ----- 1.082 0.690 ----- 0.566 RESID 56 (E): 0.247 -0.190 ----- 1.464 -1.138 0.163 RESID 57 (K): -2.381 0.075 0.520 -0.220 -2.681 -0.322 RESID 58 (L): 2.193 -0.200 ----- 1.394 -0.644 0.290 RESID 59 (W): 1.144 0.191 -0.180 -0.442 0.499 0.550 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 54 Average Difference: -0.534 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 57 Average Difference: 0.117 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 51 Average Difference: 0.218 +/- 0.768 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 58 Average Difference: -0.117 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 53 Average Difference: 0.087 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 54 Average Difference: -0.149 +/- 0.382 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 120.258 7.733 RESID 2 (I): HA 4.378 4.378 4.528 -0.150 RESID 2 (I): CA 57.034 57.034 58.142 -1.108 RESID 2 (I): CB 43.310 43.310 38.757 4.553 RESID 2 (I): H 7.664 7.664 7.690 -0.026 RESID 3 (P): HA 4.348 4.348 4.603 -0.255 RESID 3 (P): CA 63.373 63.373 62.541 0.832 RESID 3 (P): CB 32.206 32.206 32.709 -0.503 RESID 4 (S): HA 4.348 4.348 4.367 -0.019 RESID 4 (S): C 175.984 175.984 176.136 -0.152 RESID 4 (S): CA 59.529 59.529 60.079 -0.550 RESID 4 (S): CB 63.804 63.804 63.282 0.522 RESID 5 (I): N 120.706 120.706 120.283 0.423 RESID 5 (I): HA 3.996 3.996 3.990 0.006 RESID 5 (I): C 176.210 176.210 176.950 -0.740 RESID 5 (I): CA 62.595 62.595 62.906 -0.311 RESID 5 (I): CB 38.248 38.248 37.743 0.505 RESID 5 (I): H 8.271 8.271 7.774 0.497 RESID 6 (A): N 123.151 123.151 121.589 1.562 RESID 6 (A): HA 4.107 4.107 4.329 -0.222 RESID 6 (A): C 178.346 178.346 179.247 -0.901 RESID 6 (A): CA 54.832 54.832 54.844 -0.012 RESID 6 (A): CB 19.276 19.276 18.476 0.800 RESID 6 (A): H 7.928 7.928 7.889 0.039 RESID 7 (T): N 112.925 112.925 114.445 -1.520 RESID 7 (T): HA 4.146 4.146 3.992 0.154 RESID 7 (T): C 176.776 176.776 176.905 -0.129 RESID 7 (T): CA 66.156 66.156 66.826 -0.670 RESID 7 (T): CB 68.443 68.443 68.460 -0.017 RESID 7 (T): H 7.753 7.753 7.752 0.001 RESID 8 (G): N 108.739 108.739 109.362 -0.623 RESID 8 (G): C 174.926 174.926 175.471 -0.545 RESID 8 (G): CA 47.496 47.496 46.257 1.239 RESID 8 (G): H 8.336 8.336 7.710 0.626 RESID 9 (L): N 121.062 121.062 122.993 -1.931 RESID 9 (L): HA 4.017 4.017 3.972 0.045 RESID 9 (L): C 178.353 178.353 178.860 -0.507 RESID 9 (L): CA 58.400 58.400 57.596 0.805 RESID 9 (L): CB 41.482 41.482 41.958 -0.476 RESID 9 (L): H 8.048 8.048 7.459 0.589 RESID 10 (V): N 117.880 117.880 116.318 1.562 RESID 10 (V): HA 3.516 3.516 3.765 -0.249 RESID 10 (V): C 177.957 177.957 178.010 -0.053 RESID 10 (V): CA 67.567 67.567 66.053 1.514 RESID 10 (V): CB 31.025 31.025 30.367 0.658 RESID 10 (V): H 8.104 8.104 8.115 -0.011 RESID 11 (G): N 106.151 106.151 108.025 -1.874 RESID 11 (G): C 174.564 174.564 175.363 -0.799 RESID 11 (G): CA 47.941 47.941 46.865 1.076 RESID 11 (G): H 8.312 8.312 7.646 0.666 RESID 12 (A): N 122.322 122.322 124.687 -2.365 RESID 12 (A): HA 4.028 4.028 4.262 -0.234 RESID 12 (A): C 178.920 178.920 179.745 -0.825 RESID 12 (A): CA 55.212 55.212 54.654 0.558 RESID 12 (A): CB 18.612 18.612 18.526 0.086 RESID 12 (A): H 8.185 8.185 7.908 0.277 RESID 13 (L): N 116.964 116.964 119.486 -2.522 RESID 13 (L): HA 3.892 3.892 4.063 -0.171 RESID 13 (L): C 178.578 178.578 179.228 -0.650 RESID 13 (L): CA 58.351 58.351 58.242 0.109 RESID 13 (L): CB 41.337 41.337 41.755 -0.418 RESID 13 (L): H 8.069 8.069 8.560 -0.491 RESID 14 (L): N 118.111 118.111 119.497 -1.386 RESID 14 (L): HA 3.910 3.910 4.026 -0.116 RESID 14 (L): C 178.524 178.524 178.933 -0.409 RESID 14 (L): CA 58.489 58.489 58.362 0.127 RESID 14 (L): CB 41.311 41.311 41.788 -0.477 RESID 14 (L): H 8.253 8.253 7.833 0.420 RESID 15 (L): N 118.412 118.412 120.002 -1.590 RESID 15 (L): HA 3.889 3.889 4.007 -0.118 RESID 15 (L): C 176.957 176.957 178.944 -1.987 RESID 15 (L): CA 58.555 58.555 58.620 -0.065 RESID 15 (L): CB 41.256 41.256 41.957 -0.701 RESID 15 (L): H 8.033 8.033 7.888 0.145 RESID 16 (L): N 116.904 116.904 119.885 -2.981 RESID 16 (L): C 178.339 178.339 178.786 -0.447 RESID 16 (L): CA 58.623 58.623 58.093 0.531 RESID 16 (L): CB 41.407 41.407 41.926 -0.519 RESID 16 (L): H 8.332 8.332 8.334 -0.002 RESID 17 (L): N 118.301 118.301 120.248 -1.947 RESID 17 (L): HA 3.913 3.913 4.025 -0.112 RESID 17 (L): C 178.442 178.442 178.649 -0.207 RESID 17 (L): CA 58.527 58.527 58.348 0.179 RESID 17 (L): CB 41.600 41.600 42.008 -0.408 RESID 17 (L): H 8.126 8.126 7.825 0.301 RESID 18 (V): N 117.796 117.796 119.201 -1.405 RESID 18 (V): HA 4.066 4.066 3.622 0.444 RESID 18 (V): C 177.848 177.848 178.147 -0.299 RESID 18 (V): CA 67.505 67.505 66.837 0.668 RESID 18 (V): CB 31.045 31.045 31.611 -0.566 RESID 18 (V): H 8.045 8.045 7.926 0.119 RESID 19 (V): N 119.307 119.307 119.886 -0.579 RESID 19 (V): HA 3.483 3.483 3.661 -0.178 RESID 19 (V): C 177.363 177.363 177.845 -0.482 RESID 19 (V): CA 67.414 67.414 66.292 1.122 RESID 19 (V): CB 31.107 31.107 30.732 0.375 RESID 19 (V): H 8.182 8.182 8.082 0.100 RESID 20 (A): N 121.029 121.029 122.575 -1.546 RESID 20 (A): HA 3.911 3.911 4.115 -0.204 RESID 20 (A): C 179.329 179.329 179.900 -0.571 RESID 20 (A): CA 55.860 55.860 55.184 0.676 RESID 20 (A): CB 18.228 18.228 18.326 -0.098 RESID 20 (A): H 8.512 8.512 7.926 0.586 RESID 21 (L): N 116.949 116.949 119.465 -2.516 RESID 21 (L): HA 3.935 3.935 4.110 -0.175 RESID 21 (L): C 178.913 178.913 179.029 -0.116 RESID 21 (L): CA 58.314 58.314 57.676 0.638 RESID 21 (L): CB 41.427 41.427 41.940 -0.513 RESID 21 (L): H 8.369 8.369 8.108 0.261 RESID 22 (G): N 106.554 106.554 107.924 -1.370 RESID 22 (G): C 175.186 175.186 176.188 -1.002 RESID 22 (G): CA 48.063 48.063 47.304 0.759 RESID 22 (G): H 8.514 8.514 8.113 0.401 RESID 23 (I): N 121.173 121.173 121.988 -0.815 RESID 23 (I): HA 3.725 3.725 3.772 -0.047 RESID 23 (I): C 178.148 178.148 178.212 -0.064 RESID 23 (I): CA 65.896 65.896 64.736 1.160 RESID 23 (I): CB 37.491 37.491 37.722 -0.231 RESID 23 (I): H 8.561 8.561 8.169 0.392 RESID 24 (G): N 107.064 107.064 108.269 -1.205 RESID 24 (G): C 175.322 175.322 176.876 -1.554 RESID 24 (G): CA 48.072 48.072 47.113 0.959 RESID 24 (G): H 8.504 8.504 8.207 0.297 RESID 25 (L): N 121.163 121.163 122.798 -1.635 RESID 25 (L): HA 3.855 3.855 4.148 -0.293 RESID 25 (L): C 178.817 178.817 178.537 0.280 RESID 25 (L): CA 58.334 58.334 56.979 1.355 RESID 25 (L): CB 41.680 41.680 42.110 -0.430 RESID 25 (L): H 8.470 8.470 8.046 0.424 RESID 26 (F): N 119.922 119.922 120.224 -0.302 RESID 26 (F): HA 4.130 4.130 4.237 -0.107 RESID 26 (F): C 177.766 177.766 176.767 0.999 RESID 26 (F): CA 61.947 61.947 61.721 0.226 RESID 26 (F): CB 39.516 39.516 39.953 -0.437 RESID 26 (F): H 8.116 8.116 7.986 0.130 RESID 27 (I): N 118.375 118.375 117.392 0.983 RESID 27 (I): HA 3.605 3.605 4.026 -0.421 RESID 27 (I): C 178.230 178.230 178.030 0.200 RESID 27 (I): CA 65.051 65.051 62.491 2.560 RESID 27 (I): CB 37.731 37.731 37.388 0.343 RESID 27 (I): H 8.437 8.437 8.207 0.230 RESID 28 (R): N 119.543 119.543 118.949 0.594 RESID 28 (R): HA 4.081 4.081 4.139 -0.058 RESID 28 (R): C 178.053 178.053 178.095 -0.042 RESID 28 (R): CA 58.561 58.561 59.191 -0.630 RESID 28 (R): CB 29.874 29.874 30.036 -0.162 RESID 28 (R): H 7.992 7.992 8.078 -0.086 RESID 29 (R): N 118.146 118.146 117.028 1.118 RESID 29 (R): HA 4.088 4.088 4.207 -0.119 RESID 29 (R): C 177.462 177.462 177.926 -0.464 RESID 29 (R): CA 58.198 58.198 57.794 0.404 RESID 29 (R): CB 29.798 29.798 30.265 -0.467 RESID 29 (R): H 7.859 7.859 7.676 0.183 RESID 30 (R): N 118.271 118.271 118.144 0.127 RESID 30 (R): HA 4.056 4.056 4.277 -0.221 RESID 30 (R): C 177.066 177.066 177.754 -0.688 RESID 30 (R): CA 57.870 57.870 58.283 -0.413 RESID 30 (R): CB 29.847 29.847 30.469 -0.622 RESID 30 (R): H 7.713 7.713 7.576 0.137 RESID 31 (H): N 118.215 118.215 118.676 -0.461 RESID 31 (H): HA 4.498 4.498 4.602 -0.104 RESID 31 (H): C 175.756 175.756 176.821 -1.065 RESID 31 (H): CA 57.302 57.302 59.237 -1.935 RESID 31 (H): CB 29.909 29.909 30.095 -0.186 RESID 31 (H): H 7.938 7.938 7.527 0.411 RESID 32 (I): N 120.536 120.536 117.762 2.774 RESID 32 (I): HA 3.950 3.950 3.973 -0.023 RESID 32 (I): C 176.861 176.861 176.637 0.224 RESID 32 (I): CA 62.773 62.773 63.443 -0.670 RESID 32 (I): CB 38.340 38.340 37.849 0.491 RESID 32 (I): H 7.777 7.777 7.599 0.178 RESID 33 (V): N 121.940 121.940 118.694 3.246 RESID 33 (V): HA 3.935 3.935 4.085 -0.150 RESID 33 (V): C 176.438 176.438 176.318 0.120 RESID 33 (V): CA 63.444 63.444 63.594 -0.150 RESID 33 (V): CB 32.271 32.271 32.605 -0.334 RESID 33 (V): H 7.937 7.937 7.269 0.668 RESID 34 (R): N 122.674 122.674 120.355 2.319 RESID 34 (R): HA 3.945 3.945 4.590 -0.645 RESID 34 (R): C 176.291 176.291 175.132 1.159 RESID 34 (R): CA 55.683 55.683 55.605 0.078 RESID 34 (R): CB 30.456 30.456 32.068 -1.612 RESID 34 (R): H 7.942 7.942 7.708 0.234 RESID 35 (K): N 122.637 122.637 121.828 0.809 RESID 35 (K): HA 4.194 4.194 4.495 -0.301 RESID 35 (K): C 176.264 176.264 176.148 0.116 RESID 35 (K): CA 56.610 56.610 57.474 -0.864 RESID 35 (K): CB 30.291 30.291 34.237 -3.946 RESID 35 (K): H 8.004 8.004 8.591 -0.587 RESID 36 (R): N 120.653 120.653 117.010 3.643 RESID 36 (R): HA 4.214 4.214 4.690 -0.476 RESID 36 (R): C 177.070 177.070 175.957 1.113 RESID 36 (R): CA 56.979 56.979 55.854 1.125 RESID 36 (R): CB 30.189 30.189 31.156 -0.967 RESID 36 (R): H 8.167 8.167 8.216 -0.049 RESID 37 (T): N 115.490 115.490 112.489 3.001 RESID 37 (T): HA 4.108 4.108 4.202 -0.094 RESID 37 (T): C 174.940 174.940 175.063 -0.123 RESID 37 (T): CA 63.600 63.600 64.013 -0.413 RESID 37 (T): CB 70.087 70.087 69.243 0.844 RESID 37 (T): H 7.919 7.919 7.808 0.111 RESID 38 (L): N 123.746 123.746 120.563 3.183 RESID 38 (L): HA 4.165 4.165 4.398 -0.233 RESID 38 (L): C 176.817 176.817 178.404 -1.587 RESID 38 (L): CA 56.663 56.663 56.084 0.579 RESID 38 (L): CB 42.195 42.195 41.675 0.520 RESID 38 (L): H 8.094 8.094 8.120 -0.026 RESID 39 (R): N 118.747 118.747 118.177 0.570 RESID 39 (R): HA 4.150 4.150 4.007 0.143 RESID 39 (R): C 176.790 176.790 178.149 -1.359 RESID 39 (R): CA 56.993 56.993 59.854 -2.861 RESID 39 (R): CB 29.753 29.753 29.853 -0.100 RESID 39 (R): H 7.747 7.747 8.520 -0.773 RESID 40 (R): N 120.056 120.056 118.457 1.599 RESID 40 (R): HA 4.198 4.198 4.123 0.075 RESID 40 (R): C 176.971 176.971 177.247 -0.276 RESID 40 (R): CA 56.828 56.828 58.577 -1.749 RESID 40 (R): CB 30.258 30.258 30.031 0.227 RESID 40 (R): H 8.001 8.001 7.780 0.221 RESID 41 (L): N 121.814 121.814 117.230 4.584 RESID 41 (L): HA 4.146 4.146 4.378 -0.232 RESID 41 (L): C 176.681 176.681 177.446 -0.765 RESID 41 (L): CA 56.244 56.244 55.776 0.468 RESID 41 (L): CB 42.051 42.051 43.099 -1.048 RESID 41 (L): H 8.004 8.004 7.733 0.271 RESID 42 (L): N 122.506 122.506 119.376 3.130 RESID 42 (L): HA 4.213 4.213 4.255 -0.042 RESID 42 (L): C 177.251 177.251 178.266 -1.015 RESID 42 (L): CA 56.181 56.181 57.440 -1.259 RESID 42 (L): CB 42.265 42.265 42.862 -0.597 RESID 42 (L): H 7.990 7.990 8.643 -0.653 RESID 43 (Q): N 120.716 120.716 117.290 3.426 RESID 43 (Q): HA 4.115 4.115 4.032 0.083 RESID 43 (Q): C 176.585 176.585 178.453 -1.868 RESID 43 (Q): CA 56.063 56.063 58.667 -2.604 RESID 43 (Q): CB 29.470 29.470 28.735 0.735 RESID 43 (Q): H 8.246 8.246 7.907 0.339 RESID 44 (E): N 121.318 121.318 118.534 2.784 RESID 44 (E): HA 4.159 4.159 4.232 -0.073 RESID 44 (E): C 176.916 176.916 177.474 -0.558 RESID 44 (E): CA 56.561 56.561 58.377 -1.816 RESID 44 (E): CB 30.306 30.306 29.588 0.718 RESID 44 (E): H 8.073 8.073 7.788 0.285 RESID 45 (R): N 120.626 120.626 117.397 3.229 RESID 45 (R): HA 4.186 4.186 4.286 -0.100 RESID 45 (R): C 177.653 177.653 177.101 0.552 RESID 45 (R): CA 57.486 57.486 57.030 0.456 RESID 45 (R): CB 30.299 30.299 30.555 -0.256 RESID 45 (R): H 7.953 7.953 7.452 0.501 RESID 46 (E): N 120.256 120.256 116.276 3.980 RESID 46 (E): HA 4.162 4.162 4.556 -0.394 RESID 46 (E): C 176.261 176.261 177.562 -1.301 RESID 46 (E): CA 56.959 56.959 57.199 -0.240 RESID 46 (E): CB 30.337 30.337 31.132 -0.795 RESID 46 (E): H 8.070 8.070 7.784 0.286 RESID 47 (L): N 123.451 123.451 120.279 3.172 RESID 47 (L): HA 4.282 4.282 4.368 -0.086 RESID 47 (L): C 177.005 177.005 175.754 1.251 RESID 47 (L): CA 55.520 55.520 56.240 -0.720 RESID 47 (L): CB 42.168 42.168 42.700 -0.532 RESID 47 (L): H 8.065 8.065 7.781 0.284 RESID 48 (V): N 119.974 119.974 117.110 2.864 RESID 48 (V): HA 4.096 4.096 4.253 -0.157 RESID 48 (V): C 175.885 175.885 175.410 0.475 RESID 48 (V): CA 62.191 62.191 60.669 1.522 RESID 48 (V): CB 32.969 32.969 30.516 2.453 RESID 48 (V): H 7.796 7.796 7.542 0.254 RESID 49 (E): N 125.448 125.448 123.049 2.399 RESID 49 (E): HA 4.509 4.509 4.644 -0.135 RESID 49 (E): CA 54.618 54.618 54.218 0.400 RESID 49 (E): CB 29.785 29.785 30.050 -0.265 RESID 49 (E): H 8.188 8.188 8.230 -0.042 RESID 50 (P): HA 4.418 4.418 4.458 -0.040 RESID 50 (P): CA 63.417 63.417 63.204 0.213 RESID 50 (P): CB 32.306 32.306 32.251 0.055 RESID 51 (L): N 121.670 121.670 124.278 -2.608 RESID 51 (L): HA 4.357 4.357 4.645 -0.288 RESID 51 (L): C 177.565 177.565 176.540 1.025 RESID 51 (L): CA 55.356 55.356 55.161 0.195 RESID 51 (L): CB 42.397 42.397 42.512 -0.115 RESID 51 (L): H 8.133 8.133 8.475 -0.342 RESID 52 (T): N 116.165 116.165 114.832 1.333 RESID 52 (T): HA 4.536 4.536 4.838 -0.302 RESID 52 (T): CA 59.829 59.829 58.253 1.576 RESID 52 (T): CB 69.776 69.776 70.028 -0.252 RESID 52 (T): H 7.990 7.990 7.824 0.166 RESID 53 (P): HA 4.573 4.573 4.466 0.107 RESID 53 (P): C 177.264 177.264 177.098 0.166 RESID 53 (P): CA 63.591 63.591 63.588 0.003 RESID 53 (P): CB 32.080 32.080 31.665 0.415 RESID 54 (S): N 115.163 115.163 112.818 2.345 RESID 54 (S): HA 4.380 4.380 4.472 -0.092 RESID 54 (S): C 175.407 175.407 175.230 0.177 RESID 54 (S): CA 58.774 58.774 58.427 0.347 RESID 54 (S): CB 63.925 63.925 63.540 0.385 RESID 54 (S): H 8.162 8.162 7.881 0.281 RESID 55 (G): N 110.787 110.787 109.828 0.959 RESID 55 (G): C 174.261 174.261 174.017 0.244 RESID 55 (G): CA 45.723 45.723 44.963 0.760 RESID 55 (G): H 8.242 8.242 7.511 0.731 RESID 56 (E): N 120.524 120.524 121.035 -0.511 RESID 56 (E): HA 4.196 4.196 4.695 -0.499 RESID 56 (E): CA 56.986 56.986 55.395 1.591 RESID 56 (E): CB 30.148 30.148 32.257 -2.109 RESID 56 (E): H 8.019 8.019 8.208 -0.189 RESID 57 (K): N 120.875 120.875 122.692 -1.817 RESID 57 (K): HA 4.242 4.242 4.347 -0.105 RESID 57 (K): C 177.851 177.851 178.027 -0.176 RESID 57 (K): CA 57.479 57.479 58.146 -0.667 RESID 57 (K): CB 30.052 30.052 32.797 -2.745 RESID 57 (K): H 8.184 8.184 8.739 -0.555 RESID 58 (L): N 120.349 120.349 118.346 2.003 RESID 58 (L): HA 4.230 4.230 4.151 0.079 RESID 58 (L): CA 56.343 56.343 55.249 1.094 RESID 58 (L): CB 41.893 41.893 42.204 -0.311 RESID 58 (L): H 7.939 7.939 7.958 -0.019 RESID 59 (W): N 119.202 119.202 119.713 -0.511 RESID 59 (W): HA 4.604 4.604 4.914 -0.310 RESID 59 (W): C 175.800 175.800 175.529 0.271 RESID 59 (W): CA 56.816 56.816 56.017 0.799 RESID 59 (W): CB 29.371 29.371 31.679 -2.308 RESID 59 (W): H 8.036 8.036 7.711 0.325 N HA C CA CB H RESID 3 (P): ----- -0.255 ----- 0.832 -0.503 ----- RESID 4 (S): ----- -0.019 -0.152 -0.550 0.522 ----- RESID 5 (I): 0.423 0.006 -0.740 -0.311 0.505 0.497 RESID 6 (A): 1.562 -0.222 -0.901 -0.012 0.800 0.039 RESID 7 (T): -1.520 0.154 -0.129 -0.670 -0.017 0.001 RESID 8 (G): -0.623 ----- -0.545 1.239 ----- 0.626 RESID 9 (L): -1.931 0.045 -0.507 0.805 -0.476 0.589 RESID 10 (V): 1.562 -0.249 -0.053 1.514 0.658 -0.011 RESID 11 (G): -1.874 ----- -0.799 1.076 ----- 0.666 RESID 12 (A): -2.365 -0.234 -0.825 0.558 0.086 0.277 RESID 13 (L): -2.522 -0.171 -0.650 0.109 -0.418 -0.491 RESID 14 (L): -1.386 -0.116 -0.409 0.127 -0.477 0.420 RESID 15 (L): -1.590 -0.118 -1.987 -0.065 -0.701 0.145 RESID 16 (L): -2.981 ----- -0.447 0.531 -0.519 -0.002 RESID 17 (L): -1.947 -0.112 -0.207 0.179 -0.408 0.301 RESID 18 (V): -1.405 0.444 -0.299 0.668 -0.566 0.119 RESID 19 (V): -0.579 -0.178 -0.482 1.122 0.375 0.100 RESID 20 (A): -1.546 -0.204 -0.571 0.676 -0.098 0.586 RESID 21 (L): -2.516 -0.175 -0.116 0.638 -0.513 0.261 RESID 22 (G): -1.370 ----- -1.002 0.759 ----- 0.401 RESID 23 (I): -0.815 -0.047 -0.064 1.160 -0.231 0.392 RESID 24 (G): -1.205 ----- -1.554 0.959 ----- 0.297 RESID 25 (L): -1.635 -0.293 0.280 1.355 -0.430 0.424 RESID 26 (F): -0.302 -0.107 0.999 0.226 -0.437 0.130 RESID 27 (I): 0.983 -0.421 0.200 2.560 0.343 0.230 RESID 28 (R): 0.594 -0.058 -0.042 -0.630 -0.162 -0.086 RESID 29 (R): 1.118 -0.119 -0.464 0.404 -0.467 0.183 RESID 30 (R): 0.127 -0.221 -0.688 -0.413 -0.622 0.137 RESID 31 (H): -0.461 -0.104 -1.065 -1.935 -0.186 0.411 RESID 32 (I): 2.774 -0.023 0.224 -0.670 0.491 0.178 RESID 33 (V): 3.246 -0.150 0.120 -0.150 -0.334 0.668 RESID 34 (R): 2.319 -0.645 1.159 0.078 -1.612 0.234 RESID 35 (K): 0.809 -0.301 0.116 -0.864 -3.946 -0.587 RESID 36 (R): 3.643 -0.476 1.113 1.125 -0.967 -0.049 RESID 37 (T): 3.001 -0.094 -0.123 -0.413 0.844 0.111 RESID 38 (L): 3.183 -0.233 -1.587 0.579 0.520 -0.026 RESID 39 (R): 0.570 0.143 -1.359 -2.861 -0.100 -0.773 RESID 40 (R): 1.599 0.075 -0.276 -1.749 0.227 0.221 RESID 41 (L): 4.584 -0.232 -0.765 0.468 -1.048 0.271 RESID 42 (L): 3.130 -0.042 -1.015 -1.259 -0.597 -0.653 RESID 43 (Q): 3.426 0.083 -1.868 -2.604 0.735 0.339 RESID 44 (E): 2.784 -0.073 -0.558 -1.816 0.718 0.285 RESID 45 (R): 3.229 -0.100 0.552 0.456 -0.256 0.501 RESID 46 (E): 3.980 -0.394 -1.301 -0.240 -0.795 0.286 RESID 47 (L): 3.172 -0.086 1.251 -0.720 -0.532 0.284 RESID 48 (V): 2.864 -0.157 0.475 1.522 2.453 0.254 RESID 49 (E): 2.399 -0.135 ----- 0.400 -0.265 -0.042 RESID 50 (P): ----- -0.040 ----- 0.213 0.055 ----- RESID 51 (L): -2.608 -0.288 1.025 0.195 -0.115 -0.342 RESID 52 (T): 1.333 -0.302 ----- 1.576 -0.252 0.166 RESID 53 (P): ----- 0.107 0.166 0.003 0.415 ----- RESID 54 (S): 2.345 -0.092 0.177 0.347 0.385 0.281 RESID 55 (G): 0.959 ----- 0.244 0.760 ----- 0.731 RESID 56 (E): -0.511 -0.499 ----- 1.591 -2.109 -0.189 RESID 57 (K): -1.817 -0.105 -0.176 -0.667 -2.745 -0.555 RESID 58 (L): 2.003 0.079 ----- 1.094 -0.311 -0.019 RESID 59 (W): -0.511 -0.310 0.271 0.799 -2.308 0.325 DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 54 Average Difference: -0.656 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 57 Average Difference: 0.139 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.800 ppm Count: 51 Average Difference: 0.301 +/- 0.749 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 58 Average Difference: -0.155 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 53 Average Difference: 0.205 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 54 Average Difference: -0.158 +/- 0.335 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 120.498 7.493 RESID 2 (I): HA 4.378 4.378 4.542 -0.164 RESID 2 (I): CA 57.034 57.034 58.052 -1.018 RESID 2 (I): CB 43.310 43.310 38.612 4.698 RESID 2 (I): H 7.664 7.664 7.721 -0.057 RESID 3 (P): HA 4.348 4.348 4.633 -0.285 RESID 3 (P): CA 63.373 63.373 62.991 0.382 RESID 3 (P): CB 32.206 32.206 32.503 -0.297 RESID 4 (S): HA 4.348 4.348 4.390 -0.042 RESID 4 (S): C 175.984 175.984 176.054 -0.070 RESID 4 (S): CA 59.529 59.529 60.193 -0.664 RESID 4 (S): CB 63.804 63.804 63.145 0.659 RESID 5 (I): N 120.706 120.706 120.365 0.341 RESID 5 (I): HA 3.996 3.996 3.994 0.002 RESID 5 (I): C 176.210 176.210 176.949 -0.739 RESID 5 (I): CA 62.595 62.595 62.954 -0.359 RESID 5 (I): CB 38.248 38.248 37.721 0.527 RESID 5 (I): H 8.271 8.271 7.797 0.474 RESID 6 (A): N 123.151 123.151 121.888 1.263 RESID 6 (A): HA 4.107 4.107 4.345 -0.238 RESID 6 (A): C 178.346 178.346 179.069 -0.723 RESID 6 (A): CA 54.832 54.832 54.848 -0.016 RESID 6 (A): CB 19.276 19.276 18.372 0.904 RESID 6 (A): H 7.928 7.928 7.889 0.039 RESID 7 (T): N 112.925 112.925 114.969 -2.044 RESID 7 (T): HA 4.146 4.146 3.979 0.167 RESID 7 (T): C 176.776 176.776 176.969 -0.193 RESID 7 (T): CA 66.156 66.156 67.122 -0.966 RESID 7 (T): CB 68.443 68.443 68.414 0.029 RESID 7 (T): H 7.753 7.753 7.788 -0.035 RESID 8 (G): N 108.739 108.739 109.248 -0.509 RESID 8 (G): C 174.926 174.926 175.330 -0.404 RESID 8 (G): CA 47.496 47.496 46.184 1.312 RESID 8 (G): H 8.336 8.336 7.717 0.619 RESID 9 (L): N 121.062 121.062 122.997 -1.935 RESID 9 (L): HA 4.017 4.017 3.972 0.045 RESID 9 (L): C 178.353 178.353 178.856 -0.503 RESID 9 (L): CA 58.400 58.400 57.595 0.805 RESID 9 (L): CB 41.482 41.482 41.959 -0.477 RESID 9 (L): H 8.048 8.048 7.459 0.589 RESID 10 (V): N 117.880 117.880 116.294 1.586 RESID 10 (V): HA 3.516 3.516 3.765 -0.249 RESID 10 (V): C 177.957 177.957 178.008 -0.051 RESID 10 (V): CA 67.567 67.567 66.055 1.512 RESID 10 (V): CB 31.025 31.025 30.363 0.662 RESID 10 (V): H 8.104 8.104 8.112 -0.008 RESID 11 (G): N 106.151 106.151 108.051 -1.900 RESID 11 (G): C 174.564 174.564 175.358 -0.794 RESID 11 (G): CA 47.941 47.941 46.863 1.078 RESID 11 (G): H 8.312 8.312 7.646 0.666 RESID 12 (A): N 122.322 122.322 124.683 -2.361 RESID 12 (A): HA 4.028 4.028 4.255 -0.227 RESID 12 (A): C 178.920 178.920 179.753 -0.833 RESID 12 (A): CA 55.212 55.212 54.651 0.561 RESID 12 (A): CB 18.612 18.612 18.520 0.092 RESID 12 (A): H 8.185 8.185 7.903 0.282 RESID 13 (L): N 116.964 116.964 119.535 -2.571 RESID 13 (L): HA 3.892 3.892 4.055 -0.163 RESID 13 (L): C 178.578 178.578 179.180 -0.602 RESID 13 (L): CA 58.351 58.351 58.274 0.077 RESID 13 (L): CB 41.337 41.337 41.737 -0.400 RESID 13 (L): H 8.069 8.069 8.561 -0.492 RESID 14 (L): N 118.111 118.111 119.420 -1.309 RESID 14 (L): HA 3.910 3.910 4.022 -0.112 RESID 14 (L): C 178.524 178.524 178.973 -0.449 RESID 14 (L): CA 58.489 58.489 58.397 0.092 RESID 14 (L): CB 41.311 41.311 41.791 -0.480 RESID 14 (L): H 8.253 8.253 7.826 0.427 RESID 15 (L): N 118.412 118.412 119.909 -1.497 RESID 15 (L): HA 3.889 3.889 4.011 -0.122 RESID 15 (L): C 176.957 176.957 178.951 -1.994 RESID 15 (L): CA 58.555 58.555 58.567 -0.012 RESID 15 (L): CB 41.256 41.256 41.946 -0.690 RESID 15 (L): H 8.033 8.033 7.888 0.145 RESID 16 (L): N 116.904 116.904 120.153 -3.249 RESID 16 (L): C 178.339 178.339 178.636 -0.297 RESID 16 (L): CA 58.623 58.623 58.195 0.428 RESID 16 (L): CB 41.407 41.407 41.980 -0.573 RESID 16 (L): H 8.332 8.332 8.288 0.044 RESID 17 (L): N 118.301 118.301 119.614 -1.313 RESID 17 (L): HA 3.913 3.913 3.948 -0.035 RESID 17 (L): C 178.442 178.442 179.022 -0.580 RESID 17 (L): CA 58.527 58.527 58.379 0.148 RESID 17 (L): CB 41.600 41.600 41.885 -0.285 RESID 17 (L): H 8.126 8.126 7.851 0.275 RESID 18 (V): N 117.796 117.796 119.344 -1.548 RESID 18 (V): HA 4.066 4.066 3.636 0.430 RESID 18 (V): C 177.848 177.848 178.166 -0.318 RESID 18 (V): CA 67.505 67.505 66.694 0.811 RESID 18 (V): CB 31.045 31.045 31.577 -0.532 RESID 18 (V): H 8.045 8.045 7.926 0.119 RESID 19 (V): N 119.307 119.307 119.854 -0.547 RESID 19 (V): HA 3.483 3.483 3.664 -0.181 RESID 19 (V): C 177.363 177.363 177.870 -0.507 RESID 19 (V): CA 67.414 67.414 66.360 1.054 RESID 19 (V): CB 31.107 31.107 30.782 0.325 RESID 19 (V): H 8.182 8.182 8.075 0.107 RESID 20 (A): N 121.029 121.029 122.608 -1.579 RESID 20 (A): HA 3.911 3.911 4.105 -0.194 RESID 20 (A): C 179.329 179.329 179.845 -0.516 RESID 20 (A): CA 55.860 55.860 55.212 0.648 RESID 20 (A): CB 18.228 18.228 18.303 -0.075 RESID 20 (A): H 8.512 8.512 8.036 0.476 RESID 21 (L): N 116.949 116.949 119.496 -2.547 RESID 21 (L): HA 3.935 3.935 4.108 -0.173 RESID 21 (L): C 178.913 178.913 179.065 -0.152 RESID 21 (L): CA 58.314 58.314 57.716 0.598 RESID 21 (L): CB 41.427 41.427 41.945 -0.518 RESID 21 (L): H 8.369 8.369 8.130 0.239 RESID 22 (G): N 106.554 106.554 107.853 -1.299 RESID 22 (G): C 175.186 175.186 176.283 -1.097 RESID 22 (G): CA 48.063 48.063 47.363 0.700 RESID 22 (G): H 8.514 8.514 8.129 0.385 RESID 23 (I): N 121.173 121.173 122.247 -1.074 RESID 23 (I): HA 3.725 3.725 3.736 -0.011 RESID 23 (I): C 178.148 178.148 178.162 -0.014 RESID 23 (I): CA 65.896 65.896 64.953 0.943 RESID 23 (I): CB 37.491 37.491 37.757 -0.266 RESID 23 (I): H 8.561 8.561 8.176 0.385 RESID 24 (G): N 107.064 107.064 108.236 -1.172 RESID 24 (G): C 175.322 175.322 176.001 -0.679 RESID 24 (G): CA 48.072 48.072 47.203 0.869 RESID 24 (G): H 8.504 8.504 8.214 0.290 RESID 25 (L): N 121.163 121.163 121.741 -0.578 RESID 25 (L): HA 3.855 3.855 4.076 -0.221 RESID 25 (L): C 178.817 178.817 179.008 -0.191 RESID 25 (L): CA 58.334 58.334 57.031 1.303 RESID 25 (L): CB 41.680 41.680 42.026 -0.346 RESID 25 (L): H 8.470 8.470 8.042 0.428 RESID 26 (F): N 119.922 119.922 119.548 0.374 RESID 26 (F): HA 4.130 4.130 4.207 -0.077 RESID 26 (F): C 177.766 177.766 177.654 0.112 RESID 26 (F): CA 61.947 61.947 62.673 -0.726 RESID 26 (F): CB 39.516 39.516 39.590 -0.074 RESID 26 (F): H 8.116 8.116 7.977 0.139 RESID 27 (I): N 118.375 118.375 118.541 -0.166 RESID 27 (I): HA 3.605 3.605 3.845 -0.240 RESID 27 (I): C 178.230 178.230 177.595 0.635 RESID 27 (I): CA 65.051 65.051 64.110 0.941 RESID 27 (I): CB 37.731 37.731 37.859 -0.128 RESID 27 (I): H 8.437 8.437 8.307 0.130 RESID 28 (R): N 119.543 119.543 119.982 -0.439 RESID 28 (R): HA 4.081 4.081 4.038 0.043 RESID 28 (R): C 178.053 178.053 177.909 0.144 RESID 28 (R): CA 58.561 58.561 59.490 -0.930 RESID 28 (R): CB 29.874 29.874 30.069 -0.195 RESID 28 (R): H 7.992 7.992 8.152 -0.160 RESID 29 (R): N 118.146 118.146 116.541 1.605 RESID 29 (R): HA 4.088 4.088 4.244 -0.156 RESID 29 (R): C 177.462 177.462 178.371 -0.909 RESID 29 (R): CA 58.198 58.198 58.407 -0.209 RESID 29 (R): CB 29.798 29.798 30.302 -0.504 RESID 29 (R): H 7.859 7.859 7.613 0.246 RESID 30 (R): N 118.271 118.271 118.168 0.103 RESID 30 (R): HA 4.056 4.056 4.363 -0.307 RESID 30 (R): C 177.066 177.066 178.011 -0.945 RESID 30 (R): CA 57.870 57.870 58.283 -0.413 RESID 30 (R): CB 29.847 29.847 30.629 -0.782 RESID 30 (R): H 7.713 7.713 7.779 -0.066 RESID 31 (H): N 118.215 118.215 118.661 -0.446 RESID 31 (H): HA 4.498 4.498 4.414 0.084 RESID 31 (H): C 175.756 175.756 175.800 -0.044 RESID 31 (H): CA 57.302 57.302 58.788 -1.486 RESID 31 (H): CB 29.909 29.909 30.021 -0.112 RESID 31 (H): H 7.938 7.938 8.130 -0.192 RESID 32 (I): N 120.536 120.536 116.530 4.006 RESID 32 (I): HA 3.950 3.950 4.012 -0.062 RESID 32 (I): C 176.861 176.861 176.701 0.160 RESID 32 (I): CA 62.773 62.773 62.560 0.213 RESID 32 (I): CB 38.340 38.340 37.937 0.403 RESID 32 (I): H 7.777 7.777 7.521 0.256 RESID 33 (V): N 121.940 121.940 118.149 3.791 RESID 33 (V): HA 3.935 3.935 4.029 -0.094 RESID 33 (V): C 176.438 176.438 176.410 0.028 RESID 33 (V): CA 63.444 63.444 63.569 -0.125 RESID 33 (V): CB 32.271 32.271 32.359 -0.088 RESID 33 (V): H 7.937 7.937 7.341 0.596 RESID 34 (R): N 122.674 122.674 118.814 3.860 RESID 34 (R): HA 3.945 3.945 4.644 -0.699 RESID 34 (R): C 176.291 176.291 174.838 1.453 RESID 34 (R): CA 55.683 55.683 55.342 0.341 RESID 34 (R): CB 30.456 30.456 33.013 -2.557 RESID 34 (R): H 7.942 7.942 7.292 0.650 RESID 35 (K): N 122.637 122.637 122.075 0.562 RESID 35 (K): HA 4.194 4.194 4.266 -0.072 RESID 35 (K): C 176.264 176.264 176.165 0.099 RESID 35 (K): CA 56.610 56.610 57.434 -0.824 RESID 35 (K): CB 30.291 30.291 34.133 -3.842 RESID 35 (K): H 8.004 8.004 8.407 -0.403 RESID 36 (R): N 120.653 120.653 117.656 2.997 RESID 36 (R): HA 4.214 4.214 4.648 -0.434 RESID 36 (R): C 177.070 177.070 176.729 0.341 RESID 36 (R): CA 56.979 56.979 55.953 1.026 RESID 36 (R): CB 30.189 30.189 31.109 -0.920 RESID 36 (R): H 8.167 8.167 8.257 -0.090 RESID 37 (T): N 115.490 115.490 115.911 -0.421 RESID 37 (T): HA 4.108 4.108 4.195 -0.087 RESID 37 (T): C 174.940 174.940 175.417 -0.477 RESID 37 (T): CA 63.600 63.600 64.319 -0.719 RESID 37 (T): CB 70.087 70.087 69.059 1.028 RESID 37 (T): H 7.919 7.919 7.964 -0.045 RESID 38 (L): N 123.746 123.746 121.765 1.981 RESID 38 (L): HA 4.165 4.165 4.563 -0.398 RESID 38 (L): C 176.817 176.817 178.635 -1.818 RESID 38 (L): CA 56.663 56.663 56.933 -0.270 RESID 38 (L): CB 42.195 42.195 42.050 0.145 RESID 38 (L): H 8.094 8.094 7.680 0.414 RESID 39 (R): N 118.747 118.747 118.567 0.180 RESID 39 (R): HA 4.150 4.150 4.056 0.094 RESID 39 (R): C 176.790 176.790 179.151 -2.361 RESID 39 (R): CA 56.993 56.993 59.237 -2.244 RESID 39 (R): CB 29.753 29.753 29.443 0.310 RESID 39 (R): H 7.747 7.747 8.678 -0.931 RESID 40 (R): N 120.056 120.056 119.615 0.441 RESID 40 (R): HA 4.198 4.198 4.145 0.053 RESID 40 (R): C 176.971 176.971 177.358 -0.387 RESID 40 (R): CA 56.828 56.828 58.827 -1.999 RESID 40 (R): CB 30.258 30.258 30.071 0.187 RESID 40 (R): H 8.001 8.001 7.680 0.321 RESID 41 (L): N 121.814 121.814 117.378 4.436 RESID 41 (L): HA 4.146 4.146 4.403 -0.257 RESID 41 (L): C 176.681 176.681 177.772 -1.091 RESID 41 (L): CA 56.244 56.244 55.680 0.564 RESID 41 (L): CB 42.051 42.051 42.750 -0.699 RESID 41 (L): H 8.004 8.004 7.230 0.774 RESID 42 (L): N 122.506 122.506 120.699 1.807 RESID 42 (L): HA 4.213 4.213 4.102 0.111 RESID 42 (L): C 177.251 177.251 178.457 -1.206 RESID 42 (L): CA 56.181 56.181 58.007 -1.826 RESID 42 (L): CB 42.265 42.265 42.452 -0.187 RESID 42 (L): H 7.990 7.990 8.787 -0.797 RESID 43 (Q): N 120.716 120.716 116.485 4.231 RESID 43 (Q): HA 4.115 4.115 4.308 -0.193 RESID 43 (Q): C 176.585 176.585 178.067 -1.482 RESID 43 (Q): CA 56.063 56.063 57.404 -1.341 RESID 43 (Q): CB 29.470 29.470 28.397 1.073 RESID 43 (Q): H 8.246 8.246 8.054 0.192 RESID 44 (E): N 121.318 121.318 119.411 1.907 RESID 44 (E): HA 4.159 4.159 4.170 -0.011 RESID 44 (E): C 176.916 176.916 177.925 -1.009 RESID 44 (E): CA 56.561 56.561 58.273 -1.712 RESID 44 (E): CB 30.306 30.306 29.784 0.522 RESID 44 (E): H 8.073 8.073 8.009 0.064 RESID 45 (R): N 120.626 120.626 116.281 4.345 RESID 45 (R): HA 4.186 4.186 4.357 -0.171 RESID 45 (R): C 177.653 177.653 177.331 0.322 RESID 45 (R): CA 57.486 57.486 56.516 0.970 RESID 45 (R): CB 30.299 30.299 30.632 -0.333 RESID 45 (R): H 7.953 7.953 7.652 0.301 RESID 46 (E): N 120.256 120.256 117.383 2.873 RESID 46 (E): HA 4.162 4.162 4.226 -0.064 RESID 46 (E): C 176.261 176.261 177.953 -1.692 RESID 46 (E): CA 56.959 56.959 57.925 -0.966 RESID 46 (E): CB 30.337 30.337 29.859 0.478 RESID 46 (E): H 8.070 8.070 7.788 0.282 RESID 47 (L): N 123.451 123.451 118.233 5.218 RESID 47 (L): HA 4.282 4.282 4.396 -0.114 RESID 47 (L): C 177.005 177.005 176.266 0.739 RESID 47 (L): CA 55.520 55.520 55.674 -0.154 RESID 47 (L): CB 42.168 42.168 43.020 -0.852 RESID 47 (L): H 8.065 8.065 7.461 0.604 RESID 48 (V): N 119.974 119.974 117.708 2.266 RESID 48 (V): HA 4.096 4.096 4.191 -0.095 RESID 48 (V): C 175.885 175.885 175.176 0.709 RESID 48 (V): CA 62.191 62.191 60.766 1.425 RESID 48 (V): CB 32.969 32.969 30.359 2.610 RESID 48 (V): H 7.796 7.796 7.517 0.279 RESID 49 (E): N 125.448 125.448 122.354 3.094 RESID 49 (E): HA 4.509 4.509 4.686 -0.177 RESID 49 (E): CA 54.618 54.618 53.904 0.714 RESID 49 (E): CB 29.785 29.785 30.325 -0.540 RESID 49 (E): H 8.188 8.188 8.096 0.092 RESID 50 (P): HA 4.418 4.418 4.487 -0.069 RESID 50 (P): CA 63.417 63.417 63.155 0.262 RESID 50 (P): CB 32.306 32.306 32.157 0.149 RESID 51 (L): N 121.670 121.670 124.387 -2.717 RESID 51 (L): HA 4.357 4.357 4.673 -0.316 RESID 51 (L): C 177.565 177.565 176.233 1.332 RESID 51 (L): CA 55.356 55.356 55.565 -0.209 RESID 51 (L): CB 42.397 42.397 42.719 -0.322 RESID 51 (L): H 8.133 8.133 8.269 -0.136 RESID 52 (T): N 116.165 116.165 117.085 -0.920 RESID 52 (T): HA 4.536 4.536 4.756 -0.220 RESID 52 (T): CA 59.829 59.829 59.052 0.777 RESID 52 (T): CB 69.776 69.776 69.364 0.412 RESID 52 (T): H 7.990 7.990 7.968 0.022 RESID 53 (P): HA 4.573 4.573 4.685 -0.112 RESID 53 (P): C 177.264 177.264 176.345 0.919 RESID 53 (P): CA 63.591 63.591 63.147 0.444 RESID 53 (P): CB 32.080 32.080 32.323 -0.243 RESID 54 (S): N 115.163 115.163 118.121 -2.958 RESID 54 (S): HA 4.380 4.380 4.582 -0.202 RESID 54 (S): C 175.407 175.407 175.498 -0.091 RESID 54 (S): CA 58.774 58.774 58.385 0.389 RESID 54 (S): CB 63.925 63.925 64.096 -0.171 RESID 54 (S): H 8.162 8.162 8.773 -0.611 RESID 55 (G): N 110.787 110.787 109.612 1.175 RESID 55 (G): C 174.261 174.261 173.809 0.452 RESID 55 (G): CA 45.723 45.723 45.464 0.259 RESID 55 (G): H 8.242 8.242 7.976 0.266 RESID 56 (E): N 120.524 120.524 121.519 -0.995 RESID 56 (E): HA 4.196 4.196 4.676 -0.480 RESID 56 (E): CA 56.986 56.986 55.572 1.415 RESID 56 (E): CB 30.148 30.148 32.187 -2.038 RESID 56 (E): H 8.019 8.019 8.488 -0.469 RESID 57 (K): N 120.875 120.875 122.696 -1.821 RESID 57 (K): HA 4.242 4.242 4.303 -0.061 RESID 57 (K): C 177.851 177.851 178.199 -0.348 RESID 57 (K): CA 57.479 57.479 57.938 -0.459 RESID 57 (K): CB 30.052 30.052 32.683 -2.631 RESID 57 (K): H 8.184 8.184 8.836 -0.652 RESID 58 (L): N 120.349 120.349 119.270 1.079 RESID 58 (L): HA 4.230 4.230 4.499 -0.269 RESID 58 (L): CA 56.343 56.343 55.331 1.012 RESID 58 (L): CB 41.893 41.893 42.885 -0.992 RESID 58 (L): H 7.939 7.939 7.930 0.009 RESID 59 (W): N 119.202 119.202 119.971 -0.769 RESID 59 (W): HA 4.604 4.604 4.822 -0.218 RESID 59 (W): C 175.800 175.800 175.171 0.629 RESID 59 (W): CA 56.816 56.816 56.254 0.562 RESID 59 (W): CB 29.371 29.371 31.618 -2.247 RESID 59 (W): H 8.036 8.036 7.639 0.397 N HA C CA CB H RESID 3 (P): ----- -0.285 ----- 0.382 -0.297 ----- RESID 4 (S): ----- -0.042 -0.070 -0.664 0.659 ----- RESID 5 (I): 0.341 0.002 -0.739 -0.359 0.527 0.474 RESID 6 (A): 1.263 -0.238 -0.723 -0.016 0.904 0.039 RESID 7 (T): -2.044 0.167 -0.193 -0.966 0.029 -0.035 RESID 8 (G): -0.509 ----- -0.404 1.312 ----- 0.619 RESID 9 (L): -1.935 0.045 -0.503 0.805 -0.477 0.589 RESID 10 (V): 1.586 -0.249 -0.051 1.512 0.662 -0.008 RESID 11 (G): -1.900 ----- -0.794 1.078 ----- 0.666 RESID 12 (A): -2.361 -0.227 -0.833 0.561 0.092 0.282 RESID 13 (L): -2.571 -0.163 -0.602 0.077 -0.400 -0.492 RESID 14 (L): -1.309 -0.112 -0.449 0.092 -0.480 0.427 RESID 15 (L): -1.497 -0.122 -1.994 -0.012 -0.690 0.145 RESID 16 (L): -3.249 ----- -0.297 0.428 -0.573 0.044 RESID 17 (L): -1.313 -0.035 -0.580 0.148 -0.285 0.275 RESID 18 (V): -1.548 0.430 -0.318 0.811 -0.532 0.119 RESID 19 (V): -0.547 -0.181 -0.507 1.054 0.325 0.107 RESID 20 (A): -1.579 -0.194 -0.516 0.648 -0.075 0.476 RESID 21 (L): -2.547 -0.173 -0.152 0.598 -0.518 0.239 RESID 22 (G): -1.299 ----- -1.097 0.700 ----- 0.385 RESID 23 (I): -1.074 -0.011 -0.014 0.943 -0.266 0.385 RESID 24 (G): -1.172 ----- -0.679 0.869 ----- 0.290 RESID 25 (L): -0.578 -0.221 -0.191 1.303 -0.346 0.428 RESID 26 (F): 0.374 -0.077 0.112 -0.726 -0.074 0.139 RESID 27 (I): -0.166 -0.240 0.635 0.941 -0.128 0.130 RESID 28 (R): -0.439 0.043 0.144 -0.930 -0.195 -0.160 RESID 29 (R): 1.605 -0.156 -0.909 -0.209 -0.504 0.246 RESID 30 (R): 0.103 -0.307 -0.945 -0.413 -0.782 -0.066 RESID 31 (H): -0.446 0.084 -0.044 -1.486 -0.112 -0.192 RESID 32 (I): 4.006 -0.062 0.160 0.213 0.403 0.256 RESID 33 (V): 3.791 -0.094 0.028 -0.125 -0.088 0.596 RESID 34 (R): 3.860 -0.699 1.453 0.341 -2.557 0.650 RESID 35 (K): 0.562 -0.072 0.099 -0.824 -3.842 -0.403 RESID 36 (R): 2.997 -0.434 0.341 1.026 -0.920 -0.090 RESID 37 (T): -0.421 -0.087 -0.477 -0.719 1.028 -0.045 RESID 38 (L): 1.981 -0.398 -1.818 -0.270 0.145 0.414 RESID 39 (R): 0.180 0.094 -2.361 -2.244 0.310 -0.931 RESID 40 (R): 0.441 0.053 -0.387 -1.999 0.187 0.321 RESID 41 (L): 4.436 -0.257 -1.091 0.564 -0.699 0.774 RESID 42 (L): 1.807 0.111 -1.206 -1.826 -0.187 -0.797 RESID 43 (Q): 4.231 -0.193 -1.482 -1.341 1.073 0.192 RESID 44 (E): 1.907 -0.011 -1.009 -1.712 0.522 0.064 RESID 45 (R): 4.345 -0.171 0.322 0.970 -0.333 0.301 RESID 46 (E): 2.873 -0.064 -1.692 -0.966 0.478 0.282 RESID 47 (L): 5.218 -0.114 0.739 -0.154 -0.852 0.604 RESID 48 (V): 2.266 -0.095 0.709 1.425 2.610 0.279 RESID 49 (E): 3.094 -0.177 ----- 0.714 -0.540 0.092 RESID 50 (P): ----- -0.069 ----- 0.262 0.149 ----- RESID 51 (L): -2.717 -0.316 1.332 -0.209 -0.322 -0.136 RESID 52 (T): -0.920 -0.220 ----- 0.777 0.412 0.022 RESID 53 (P): ----- -0.112 0.919 0.444 -0.243 ----- RESID 54 (S): -2.958 -0.202 -0.091 0.389 -0.171 -0.611 RESID 55 (G): 1.175 ----- 0.452 0.259 ----- 0.266 RESID 56 (E): -0.995 -0.480 ----- 1.415 -2.038 -0.469 RESID 57 (K): -1.821 -0.061 -0.348 -0.459 -2.631 -0.652 RESID 58 (L): 1.079 -0.269 ----- 1.012 -0.992 0.009 RESID 59 (W): -0.769 -0.218 0.629 0.562 -2.247 0.397 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 54 Average Difference: -0.414 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 57 Average Difference: 0.131 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 51 Average Difference: 0.343 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 58 Average Difference: -0.086 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 53 Average Difference: 0.192 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 54 Average Difference: -0.127 +/- 0.376 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 120.499 7.492 RESID 2 (I): HA 4.378 4.378 4.558 -0.180 RESID 2 (I): CA 57.034 57.034 59.243 -2.209 RESID 2 (I): CB 43.310 43.310 38.481 4.829 RESID 2 (I): H 7.664 7.664 8.273 -0.609 RESID 3 (P): HA 4.348 4.348 4.557 -0.209 RESID 3 (P): CA 63.373 63.373 62.767 0.606 RESID 3 (P): CB 32.206 32.206 32.833 -0.626 RESID 4 (S): HA 4.348 4.348 4.286 0.062 RESID 4 (S): C 175.984 175.984 176.056 -0.072 RESID 4 (S): CA 59.529 59.529 59.490 0.039 RESID 4 (S): CB 63.804 63.804 63.287 0.517 RESID 5 (I): N 120.706 120.706 120.687 0.019 RESID 5 (I): HA 3.996 3.996 3.991 0.005 RESID 5 (I): C 176.210 176.210 176.937 -0.727 RESID 5 (I): CA 62.595 62.595 62.668 -0.073 RESID 5 (I): CB 38.248 38.248 37.829 0.419 RESID 5 (I): H 8.271 8.271 7.719 0.552 RESID 6 (A): N 123.151 123.151 121.839 1.312 RESID 6 (A): HA 4.107 4.107 4.348 -0.241 RESID 6 (A): C 178.346 178.346 179.058 -0.712 RESID 6 (A): CA 54.832 54.832 54.825 0.007 RESID 6 (A): CB 19.276 19.276 18.369 0.907 RESID 6 (A): H 7.928 7.928 7.898 0.030 RESID 7 (T): N 112.925 112.925 115.008 -2.083 RESID 7 (T): HA 4.146 4.146 3.976 0.170 RESID 7 (T): C 176.776 176.776 176.972 -0.196 RESID 7 (T): CA 66.156 66.156 67.138 -0.982 RESID 7 (T): CB 68.443 68.443 68.410 0.033 RESID 7 (T): H 7.753 7.753 7.793 -0.040 RESID 8 (G): N 108.739 108.739 109.226 -0.487 RESID 8 (G): C 174.926 174.926 175.336 -0.410 RESID 8 (G): CA 47.496 47.496 46.178 1.319 RESID 8 (G): H 8.336 8.336 7.741 0.595 RESID 9 (L): N 121.062 121.062 122.992 -1.930 RESID 9 (L): HA 4.017 4.017 3.972 0.045 RESID 9 (L): C 178.353 178.353 178.857 -0.504 RESID 9 (L): CA 58.400 58.400 57.600 0.800 RESID 9 (L): CB 41.482 41.482 41.960 -0.478 RESID 9 (L): H 8.048 8.048 7.458 0.590 RESID 10 (V): N 117.880 117.880 116.320 1.560 RESID 10 (V): HA 3.516 3.516 3.767 -0.251 RESID 10 (V): C 177.957 177.957 178.011 -0.054 RESID 10 (V): CA 67.567 67.567 66.052 1.515 RESID 10 (V): CB 31.025 31.025 30.373 0.652 RESID 10 (V): H 8.104 8.104 8.117 -0.013 RESID 11 (G): N 106.151 106.151 108.012 -1.861 RESID 11 (G): C 174.564 174.564 175.364 -0.800 RESID 11 (G): CA 47.941 47.941 46.873 1.068 RESID 11 (G): H 8.312 8.312 7.647 0.665 RESID 12 (A): N 122.322 122.322 124.700 -2.378 RESID 12 (A): HA 4.028 4.028 4.262 -0.234 RESID 12 (A): C 178.920 178.920 179.738 -0.818 RESID 12 (A): CA 55.212 55.212 54.658 0.554 RESID 12 (A): CB 18.612 18.612 18.526 0.086 RESID 12 (A): H 8.185 8.185 7.911 0.274 RESID 13 (L): N 116.964 116.964 119.476 -2.512 RESID 13 (L): HA 3.892 3.892 4.062 -0.170 RESID 13 (L): C 178.578 178.578 179.239 -0.661 RESID 13 (L): CA 58.351 58.351 58.254 0.097 RESID 13 (L): CB 41.337 41.337 41.750 -0.413 RESID 13 (L): H 8.069 8.069 8.551 -0.482 RESID 14 (L): N 118.111 118.111 119.478 -1.367 RESID 14 (L): HA 3.910 3.910 4.032 -0.122 RESID 14 (L): C 178.524 178.524 178.940 -0.416 RESID 14 (L): CA 58.489 58.489 58.359 0.130 RESID 14 (L): CB 41.311 41.311 41.795 -0.484 RESID 14 (L): H 8.253 8.253 7.838 0.415 RESID 15 (L): N 118.412 118.412 120.006 -1.594 RESID 15 (L): HA 3.889 3.889 4.011 -0.122 RESID 15 (L): C 176.957 176.957 178.961 -2.004 RESID 15 (L): CA 58.555 58.555 58.597 -0.042 RESID 15 (L): CB 41.256 41.256 41.958 -0.702 RESID 15 (L): H 8.033 8.033 7.889 0.144 RESID 16 (L): N 116.904 116.904 119.934 -3.030 RESID 16 (L): C 178.339 178.339 178.784 -0.445 RESID 16 (L): CA 58.623 58.623 58.129 0.494 RESID 16 (L): CB 41.407 41.407 41.934 -0.527 RESID 16 (L): H 8.332 8.332 8.362 -0.030 RESID 17 (L): N 118.301 118.301 120.140 -1.839 RESID 17 (L): HA 3.913 3.913 4.039 -0.126 RESID 17 (L): C 178.442 178.442 178.678 -0.236 RESID 17 (L): CA 58.527 58.527 58.412 0.115 RESID 17 (L): CB 41.600 41.600 41.872 -0.272 RESID 17 (L): H 8.126 8.126 7.822 0.304 RESID 18 (V): N 117.796 117.796 119.232 -1.436 RESID 18 (V): HA 4.066 4.066 3.657 0.409 RESID 18 (V): C 177.848 177.848 178.041 -0.193 RESID 18 (V): CA 67.505 67.505 67.174 0.331 RESID 18 (V): CB 31.045 31.045 31.614 -0.569 RESID 18 (V): H 8.045 8.045 7.889 0.156 RESID 19 (V): N 119.307 119.307 119.956 -0.649 RESID 19 (V): HA 3.483 3.483 3.567 -0.084 RESID 19 (V): C 177.363 177.363 177.520 -0.157 RESID 19 (V): CA 67.414 67.414 66.992 0.422 RESID 19 (V): CB 31.107 31.107 31.291 -0.184 RESID 19 (V): H 8.182 8.182 8.032 0.150 RESID 20 (A): N 121.029 121.029 122.423 -1.394 RESID 20 (A): HA 3.911 3.911 4.109 -0.198 RESID 20 (A): C 179.329 179.329 179.661 -0.332 RESID 20 (A): CA 55.860 55.860 55.177 0.683 RESID 20 (A): CB 18.228 18.228 18.351 -0.123 RESID 20 (A): H 8.512 8.512 7.893 0.619 RESID 21 (L): N 116.949 116.949 119.363 -2.414 RESID 21 (L): HA 3.935 3.935 4.118 -0.183 RESID 21 (L): C 178.913 178.913 179.041 -0.128 RESID 21 (L): CA 58.314 58.314 57.667 0.647 RESID 21 (L): CB 41.427 41.427 41.945 -0.518 RESID 21 (L): H 8.369 8.369 8.110 0.259 RESID 22 (G): N 106.554 106.554 107.943 -1.389 RESID 22 (G): C 175.186 175.186 176.183 -0.997 RESID 22 (G): CA 48.063 48.063 47.307 0.756 RESID 22 (G): H 8.514 8.514 8.125 0.389 RESID 23 (I): N 121.173 121.173 122.064 -0.891 RESID 23 (I): HA 3.725 3.725 3.765 -0.040 RESID 23 (I): C 178.148 178.148 178.205 -0.057 RESID 23 (I): CA 65.896 65.896 64.772 1.124 RESID 23 (I): CB 37.491 37.491 37.728 -0.237 RESID 23 (I): H 8.561 8.561 8.170 0.391 RESID 24 (G): N 107.064 107.064 108.554 -1.490 RESID 24 (G): C 175.322 175.322 175.986 -0.664 RESID 24 (G): CA 48.072 48.072 47.258 0.814 RESID 24 (G): H 8.504 8.504 8.231 0.273 RESID 25 (L): N 121.163 121.163 121.860 -0.697 RESID 25 (L): HA 3.855 3.855 4.153 -0.298 RESID 25 (L): C 178.817 178.817 178.918 -0.101 RESID 25 (L): CA 58.334 58.334 57.033 1.301 RESID 25 (L): CB 41.680 41.680 42.122 -0.442 RESID 25 (L): H 8.470 8.470 8.008 0.462 RESID 26 (F): N 119.922 119.922 120.286 -0.364 RESID 26 (F): HA 4.130 4.130 4.219 -0.089 RESID 26 (F): C 177.766 177.766 176.821 0.945 RESID 26 (F): CA 61.947 61.947 61.792 0.155 RESID 26 (F): CB 39.516 39.516 39.935 -0.419 RESID 26 (F): H 8.116 8.116 7.992 0.124 RESID 27 (I): N 118.375 118.375 117.205 1.170 RESID 27 (I): HA 3.605 3.605 3.980 -0.375 RESID 27 (I): C 178.230 178.230 177.953 0.277 RESID 27 (I): CA 65.051 65.051 62.330 2.721 RESID 27 (I): CB 37.731 37.731 37.300 0.431 RESID 27 (I): H 8.437 8.437 8.212 0.225 RESID 28 (R): N 119.543 119.543 120.264 -0.721 RESID 28 (R): HA 4.081 4.081 4.380 -0.299 RESID 28 (R): C 178.053 178.053 177.866 0.187 RESID 28 (R): CA 58.561 58.561 58.996 -0.435 RESID 28 (R): CB 29.874 29.874 30.243 -0.369 RESID 28 (R): H 7.992 7.992 8.072 -0.080 RESID 29 (R): N 118.146 118.146 116.091 2.055 RESID 29 (R): HA 4.088 4.088 4.260 -0.172 RESID 29 (R): C 177.462 177.462 178.056 -0.594 RESID 29 (R): CA 58.198 58.198 57.858 0.340 RESID 29 (R): CB 29.798 29.798 30.186 -0.388 RESID 29 (R): H 7.859 7.859 7.600 0.259 RESID 30 (R): N 118.271 118.271 118.368 -0.097 RESID 30 (R): HA 4.056 4.056 4.228 -0.172 RESID 30 (R): C 177.066 177.066 178.524 -1.458 RESID 30 (R): CA 57.870 57.870 58.188 -0.318 RESID 30 (R): CB 29.847 29.847 30.226 -0.379 RESID 30 (R): H 7.713 7.713 7.557 0.156 RESID 31 (H): N 118.215 118.215 118.708 -0.493 RESID 31 (H): HA 4.498 4.498 4.375 0.123 RESID 31 (H): C 175.756 175.756 176.032 -0.276 RESID 31 (H): CA 57.302 57.302 59.083 -1.781 RESID 31 (H): CB 29.909 29.909 29.722 0.187 RESID 31 (H): H 7.938 7.938 7.609 0.329 RESID 32 (I): N 120.536 120.536 117.391 3.145 RESID 32 (I): HA 3.950 3.950 4.011 -0.061 RESID 32 (I): C 176.861 176.861 176.680 0.181 RESID 32 (I): CA 62.773 62.773 62.663 0.110 RESID 32 (I): CB 38.340 38.340 37.658 0.682 RESID 32 (I): H 7.777 7.777 7.572 0.205 RESID 33 (V): N 121.940 121.940 118.230 3.710 RESID 33 (V): HA 3.935 3.935 4.004 -0.069 RESID 33 (V): C 176.438 176.438 176.283 0.155 RESID 33 (V): CA 63.444 63.444 62.662 0.782 RESID 33 (V): CB 32.271 32.271 32.300 -0.028 RESID 33 (V): H 7.937 7.937 7.268 0.669 RESID 34 (R): N 122.674 122.674 120.265 2.409 RESID 34 (R): HA 3.945 3.945 4.337 -0.392 RESID 34 (R): C 176.291 176.291 175.617 0.674 RESID 34 (R): CA 55.683 55.683 55.891 -0.208 RESID 34 (R): CB 30.456 30.456 31.367 -0.911 RESID 34 (R): H 7.942 7.942 7.446 0.496 RESID 35 (K): N 122.637 122.637 122.396 0.241 RESID 35 (K): HA 4.194 4.194 4.438 -0.244 RESID 35 (K): C 176.264 176.264 176.133 0.131 RESID 35 (K): CA 56.610 56.610 55.657 0.953 RESID 35 (K): CB 30.291 30.291 32.607 -2.316 RESID 35 (K): H 8.004 8.004 8.686 -0.682 RESID 36 (R): N 120.653 120.653 116.255 4.398 RESID 36 (R): HA 4.214 4.214 4.085 0.129 RESID 36 (R): C 177.070 177.070 176.590 0.480 RESID 36 (R): CA 56.979 56.979 57.135 -0.156 RESID 36 (R): CB 30.189 30.189 28.712 1.477 RESID 36 (R): H 8.167 8.167 8.376 -0.209 RESID 37 (T): N 115.490 115.490 109.278 6.212 RESID 37 (T): HA 4.108 4.108 4.217 -0.109 RESID 37 (T): C 174.940 174.940 175.038 -0.098 RESID 37 (T): CA 63.600 63.600 63.633 -0.033 RESID 37 (T): CB 70.087 70.087 69.051 1.036 RESID 37 (T): H 7.919 7.919 8.083 -0.164 RESID 38 (L): N 123.746 123.746 122.468 1.278 RESID 38 (L): HA 4.165 4.165 4.527 -0.362 RESID 38 (L): C 176.817 176.817 178.627 -1.810 RESID 38 (L): CA 56.663 56.663 56.700 -0.038 RESID 38 (L): CB 42.195 42.195 42.321 -0.126 RESID 38 (L): H 8.094 8.094 7.659 0.435 RESID 39 (R): N 118.747 118.747 118.764 -0.017 RESID 39 (R): HA 4.150 4.150 3.949 0.201 RESID 39 (R): C 176.790 176.790 178.684 -1.894 RESID 39 (R): CA 56.993 56.993 59.893 -2.900 RESID 39 (R): CB 29.753 29.753 29.773 -0.020 RESID 39 (R): H 7.747 7.747 8.595 -0.848 RESID 40 (R): N 120.056 120.056 119.343 0.713 RESID 40 (R): HA 4.198 4.198 4.165 0.033 RESID 40 (R): C 176.971 176.971 177.439 -0.468 RESID 40 (R): CA 56.828 56.828 58.533 -1.705 RESID 40 (R): CB 30.258 30.258 29.995 0.263 RESID 40 (R): H 8.001 8.001 7.703 0.298 RESID 41 (L): N 121.814 121.814 117.757 4.057 RESID 41 (L): HA 4.146 4.146 4.511 -0.365 RESID 41 (L): C 176.681 176.681 178.241 -1.560 RESID 41 (L): CA 56.244 56.244 55.343 0.901 RESID 41 (L): CB 42.051 42.051 42.568 -0.517 RESID 41 (L): H 8.004 8.004 7.170 0.834 RESID 42 (L): N 122.506 122.506 121.693 0.813 RESID 42 (L): HA 4.213 4.213 3.993 0.220 RESID 42 (L): C 177.251 177.251 178.380 -1.129 RESID 42 (L): CA 56.181 56.181 58.421 -2.240 RESID 42 (L): CB 42.265 42.265 42.215 0.050 RESID 42 (L): H 7.990 7.990 8.899 -0.909 RESID 43 (Q): N 120.716 120.716 116.207 4.509 RESID 43 (Q): HA 4.115 4.115 4.129 -0.014 RESID 43 (Q): C 176.585 176.585 177.870 -1.285 RESID 43 (Q): CA 56.063 56.063 58.191 -2.128 RESID 43 (Q): CB 29.470 29.470 28.981 0.489 RESID 43 (Q): H 8.246 8.246 7.990 0.256 RESID 44 (E): N 121.318 121.318 120.637 0.681 RESID 44 (E): HA 4.159 4.159 4.147 0.012 RESID 44 (E): C 176.916 176.916 178.741 -1.825 RESID 44 (E): CA 56.561 56.561 58.813 -2.252 RESID 44 (E): CB 30.306 30.306 29.678 0.628 RESID 44 (E): H 8.073 8.073 8.215 -0.142 RESID 45 (R): N 120.626 120.626 117.659 2.967 RESID 45 (R): HA 4.186 4.186 4.299 -0.113 RESID 45 (R): C 177.653 177.653 177.855 -0.202 RESID 45 (R): CA 57.486 57.486 57.182 0.304 RESID 45 (R): CB 30.299 30.299 30.504 -0.205 RESID 45 (R): H 7.953 7.953 7.805 0.148 RESID 46 (E): N 120.256 120.256 118.434 1.822 RESID 46 (E): HA 4.162 4.162 4.435 -0.273 RESID 46 (E): C 176.261 176.261 175.929 0.332 RESID 46 (E): CA 56.959 56.959 55.606 1.353 RESID 46 (E): CB 30.337 30.337 29.509 0.828 RESID 46 (E): H 8.070 8.070 7.836 0.234 RESID 47 (L): N 123.451 123.451 119.485 3.966 RESID 47 (L): HA 4.282 4.282 3.956 0.326 RESID 47 (L): C 177.005 177.005 175.871 1.134 RESID 47 (L): CA 55.520 55.520 55.908 -0.389 RESID 47 (L): CB 42.168 42.168 41.240 0.927 RESID 47 (L): H 8.065 8.065 7.650 0.415 RESID 48 (V): N 119.974 119.974 114.468 5.506 RESID 48 (V): HA 4.096 4.096 3.795 0.301 RESID 48 (V): C 175.885 175.885 175.816 0.069 RESID 48 (V): CA 62.191 62.191 63.767 -1.576 RESID 48 (V): CB 32.969 32.969 29.432 3.537 RESID 48 (V): H 7.796 7.796 8.092 -0.296 RESID 49 (E): N 125.448 125.448 121.917 3.531 RESID 49 (E): HA 4.509 4.509 4.642 -0.133 RESID 49 (E): CA 54.618 54.618 53.291 1.327 RESID 49 (E): CB 29.785 29.785 31.037 -1.252 RESID 49 (E): H 8.188 8.188 7.881 0.307 RESID 50 (P): HA 4.418 4.418 4.483 -0.065 RESID 50 (P): CA 63.417 63.417 63.085 0.332 RESID 50 (P): CB 32.306 32.306 32.212 0.094 RESID 51 (L): N 121.670 121.670 125.070 -3.400 RESID 51 (L): HA 4.357 4.357 4.673 -0.316 RESID 51 (L): C 177.565 177.565 175.792 1.773 RESID 51 (L): CA 55.356 55.356 54.956 0.400 RESID 51 (L): CB 42.397 42.397 42.320 0.077 RESID 51 (L): H 8.133 8.133 8.225 -0.092 RESID 52 (T): N 116.165 116.165 119.339 -3.174 RESID 52 (T): HA 4.536 4.536 4.867 -0.331 RESID 52 (T): CA 59.829 59.829 59.880 -0.051 RESID 52 (T): CB 69.776 69.776 71.266 -1.490 RESID 52 (T): H 7.990 7.990 8.387 -0.397 RESID 53 (P): HA 4.573 4.573 4.682 -0.109 RESID 53 (P): C 177.264 177.264 176.930 0.334 RESID 53 (P): CA 63.591 63.591 63.528 0.063 RESID 53 (P): CB 32.080 32.080 31.736 0.344 RESID 54 (S): N 115.163 115.163 113.738 1.425 RESID 54 (S): HA 4.380 4.380 4.472 -0.092 RESID 54 (S): C 175.407 175.407 174.750 0.657 RESID 54 (S): CA 58.774 58.774 58.383 0.390 RESID 54 (S): CB 63.925 63.925 63.689 0.236 RESID 54 (S): H 8.162 8.162 7.757 0.405 RESID 55 (G): N 110.787 110.787 110.410 0.377 RESID 55 (G): C 174.261 174.261 172.840 1.421 RESID 55 (G): CA 45.723 45.723 44.893 0.830 RESID 55 (G): H 8.242 8.242 7.695 0.547 RESID 56 (E): N 120.524 120.524 124.456 -3.932 RESID 56 (E): HA 4.196 4.196 4.712 -0.516 RESID 56 (E): CA 56.986 56.986 55.192 1.794 RESID 56 (E): CB 30.148 30.148 32.477 -2.329 RESID 56 (E): H 8.019 8.019 8.600 -0.581 RESID 57 (K): N 120.875 120.875 123.353 -2.478 RESID 57 (K): HA 4.242 4.242 4.331 -0.089 RESID 57 (K): C 177.851 177.851 177.912 -0.061 RESID 57 (K): CA 57.479 57.479 58.299 -0.820 RESID 57 (K): CB 30.052 30.052 32.775 -2.723 RESID 57 (K): H 8.184 8.184 8.720 -0.536 RESID 58 (L): N 120.349 120.349 118.340 2.009 RESID 58 (L): HA 4.230 4.230 4.439 -0.209 RESID 58 (L): CA 56.343 56.343 55.527 0.816 RESID 58 (L): CB 41.893 41.893 42.697 -0.804 RESID 58 (L): H 7.939 7.939 7.976 -0.037 RESID 59 (W): N 119.202 119.202 120.737 -1.535 RESID 59 (W): HA 4.604 4.604 4.845 -0.241 RESID 59 (W): C 175.800 175.800 175.065 0.735 RESID 59 (W): CA 56.816 56.816 56.226 0.590 RESID 59 (W): CB 29.371 29.371 31.844 -2.473 RESID 59 (W): H 8.036 8.036 7.702 0.334 N HA C CA CB H RESID 3 (P): ----- -0.209 ----- 0.606 -0.626 ----- RESID 4 (S): ----- 0.062 -0.072 0.039 0.517 ----- RESID 5 (I): 0.019 0.005 -0.727 -0.073 0.419 0.552 RESID 6 (A): 1.312 -0.241 -0.712 0.007 0.907 0.030 RESID 7 (T): -2.083 0.170 -0.196 -0.982 0.033 -0.040 RESID 8 (G): -0.487 ----- -0.410 1.319 ----- 0.595 RESID 9 (L): -1.930 0.045 -0.504 0.800 -0.478 0.590 RESID 10 (V): 1.560 -0.251 -0.054 1.515 0.652 -0.013 RESID 11 (G): -1.861 ----- -0.800 1.068 ----- 0.665 RESID 12 (A): -2.378 -0.234 -0.818 0.554 0.086 0.274 RESID 13 (L): -2.512 -0.170 -0.661 0.097 -0.413 -0.482 RESID 14 (L): -1.367 -0.122 -0.416 0.130 -0.484 0.415 RESID 15 (L): -1.594 -0.122 -2.004 -0.042 -0.702 0.144 RESID 16 (L): -3.030 ----- -0.445 0.494 -0.527 -0.030 RESID 17 (L): -1.839 -0.126 -0.236 0.115 -0.272 0.304 RESID 18 (V): -1.436 0.409 -0.193 0.331 -0.569 0.156 RESID 19 (V): -0.649 -0.084 -0.157 0.422 -0.184 0.150 RESID 20 (A): -1.394 -0.198 -0.332 0.683 -0.123 0.619 RESID 21 (L): -2.414 -0.183 -0.128 0.647 -0.518 0.259 RESID 22 (G): -1.389 ----- -0.997 0.756 ----- 0.389 RESID 23 (I): -0.891 -0.040 -0.057 1.124 -0.237 0.391 RESID 24 (G): -1.490 ----- -0.664 0.814 ----- 0.273 RESID 25 (L): -0.697 -0.298 -0.101 1.301 -0.442 0.462 RESID 26 (F): -0.364 -0.089 0.945 0.155 -0.419 0.124 RESID 27 (I): 1.170 -0.375 0.277 2.721 0.431 0.225 RESID 28 (R): -0.721 -0.299 0.187 -0.435 -0.369 -0.080 RESID 29 (R): 2.055 -0.172 -0.594 0.340 -0.388 0.259 RESID 30 (R): -0.097 -0.172 -1.458 -0.318 -0.379 0.156 RESID 31 (H): -0.493 0.123 -0.276 -1.781 0.187 0.329 RESID 32 (I): 3.145 -0.061 0.181 0.110 0.682 0.205 RESID 33 (V): 3.710 -0.069 0.155 0.782 -0.028 0.669 RESID 34 (R): 2.409 -0.392 0.674 -0.208 -0.911 0.496 RESID 35 (K): 0.241 -0.244 0.131 0.953 -2.316 -0.682 RESID 36 (R): 4.398 0.129 0.480 -0.156 1.477 -0.209 RESID 37 (T): 6.212 -0.109 -0.098 -0.033 1.036 -0.164 RESID 38 (L): 1.278 -0.362 -1.810 -0.038 -0.126 0.435 RESID 39 (R): -0.017 0.201 -1.894 -2.900 -0.020 -0.848 RESID 40 (R): 0.713 0.033 -0.468 -1.705 0.263 0.298 RESID 41 (L): 4.057 -0.365 -1.560 0.901 -0.517 0.834 RESID 42 (L): 0.813 0.220 -1.129 -2.240 0.050 -0.909 RESID 43 (Q): 4.509 -0.014 -1.285 -2.128 0.489 0.256 RESID 44 (E): 0.681 0.012 -1.825 -2.252 0.628 -0.142 RESID 45 (R): 2.967 -0.113 -0.202 0.304 -0.205 0.148 RESID 46 (E): 1.822 -0.273 0.332 1.353 0.828 0.234 RESID 47 (L): 3.966 0.326 1.134 -0.389 0.927 0.415 RESID 48 (V): 5.506 0.301 0.069 -1.576 3.537 -0.296 RESID 49 (E): 3.531 -0.133 ----- 1.327 -1.252 0.307 RESID 50 (P): ----- -0.065 ----- 0.332 0.094 ----- RESID 51 (L): -3.400 -0.316 1.773 0.400 0.077 -0.092 RESID 52 (T): -3.174 -0.331 ----- -0.051 -1.490 -0.397 RESID 53 (P): ----- -0.109 0.334 0.063 0.344 ----- RESID 54 (S): 1.425 -0.092 0.657 0.390 0.236 0.405 RESID 55 (G): 0.377 ----- 1.421 0.830 ----- 0.547 RESID 56 (E): -3.932 -0.516 ----- 1.794 -2.329 -0.581 RESID 57 (K): -2.478 -0.089 -0.061 -0.820 -2.723 -0.536 RESID 58 (L): 2.009 -0.209 ----- 0.816 -0.804 -0.037 RESID 59 (W): -1.535 -0.241 0.735 0.590 -2.473 0.334 DATA CS_STAT_INFO N RMS: 2.629 ppm Count: 54 Average Difference: -0.402 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 57 Average Difference: 0.101 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 51 Average Difference: 0.272 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 58 Average Difference: -0.115 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 53 Average Difference: 0.068 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 54 Average Difference: -0.126 +/- 0.403 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 127.991 127.991 121.136 6.855 RESID 2 (I): HA 4.378 4.378 4.526 -0.148 RESID 2 (I): CA 57.034 57.034 58.041 -1.007 RESID 2 (I): CB 43.310 43.310 38.805 4.505 RESID 2 (I): H 7.664 7.664 8.013 -0.349 RESID 3 (P): HA 4.348 4.348 4.617 -0.269 RESID 3 (P): CA 63.373 63.373 62.540 0.833 RESID 3 (P): CB 32.206 32.206 32.671 -0.465 RESID 4 (S): HA 4.348 4.348 4.382 -0.034 RESID 4 (S): C 175.984 175.984 176.171 -0.187 RESID 4 (S): CA 59.529 59.529 59.921 -0.392 RESID 4 (S): CB 63.804 63.804 63.238 0.566 RESID 5 (I): N 120.706 120.706 120.340 0.366 RESID 5 (I): HA 3.996 3.996 3.994 0.002 RESID 5 (I): C 176.210 176.210 176.955 -0.745 RESID 5 (I): CA 62.595 62.595 62.926 -0.331 RESID 5 (I): CB 38.248 38.248 37.737 0.511 RESID 5 (I): H 8.271 8.271 7.787 0.484 RESID 6 (A): N 123.151 123.151 121.715 1.436 RESID 6 (A): HA 4.107 4.107 4.289 -0.182 RESID 6 (A): C 178.346 178.346 179.178 -0.832 RESID 6 (A): CA 54.832 54.832 54.797 0.035 RESID 6 (A): CB 19.276 19.276 18.400 0.876 RESID 6 (A): H 7.928 7.928 7.886 0.042 RESID 7 (T): N 112.925 112.925 114.831 -1.906 RESID 7 (T): HA 4.146 4.146 3.935 0.211 RESID 7 (T): C 176.776 176.776 176.945 -0.169 RESID 7 (T): CA 66.156 66.156 66.670 -0.514 RESID 7 (T): CB 68.443 68.443 68.600 -0.157 RESID 7 (T): H 7.753 7.753 7.756 -0.003 RESID 8 (G): N 108.739 108.739 109.444 -0.705 RESID 8 (G): C 174.926 174.926 175.284 -0.358 RESID 8 (G): CA 47.496 47.496 46.185 1.311 RESID 8 (G): H 8.336 8.336 7.716 0.620 RESID 9 (L): N 121.062 121.062 122.991 -1.929 RESID 9 (L): HA 4.017 4.017 3.971 0.046 RESID 9 (L): C 178.353 178.353 178.858 -0.505 RESID 9 (L): CA 58.400 58.400 57.599 0.801 RESID 9 (L): CB 41.482 41.482 41.957 -0.475 RESID 9 (L): H 8.048 8.048 7.457 0.591 RESID 10 (V): N 117.880 117.880 116.327 1.553 RESID 10 (V): HA 3.516 3.516 3.763 -0.247 RESID 10 (V): C 177.957 177.957 178.011 -0.054 RESID 10 (V): CA 67.567 67.567 66.059 1.508 RESID 10 (V): CB 31.025 31.025 30.370 0.655 RESID 10 (V): H 8.104 8.104 8.115 -0.011 RESID 11 (G): N 106.151 106.151 108.005 -1.854 RESID 11 (G): C 174.564 174.564 175.365 -0.801 RESID 11 (G): CA 47.941 47.941 46.878 1.063 RESID 11 (G): H 8.312 8.312 7.654 0.658 RESID 12 (A): N 122.322 122.322 124.697 -2.375 RESID 12 (A): HA 4.028 4.028 4.252 -0.224 RESID 12 (A): C 178.920 178.920 179.745 -0.825 RESID 12 (A): CA 55.212 55.212 54.655 0.557 RESID 12 (A): CB 18.612 18.612 18.518 0.094 RESID 12 (A): H 8.185 8.185 7.906 0.279 RESID 13 (L): N 116.964 116.964 119.525 -2.561 RESID 13 (L): HA 3.892 3.892 4.051 -0.159 RESID 13 (L): C 178.578 178.578 179.182 -0.604 RESID 13 (L): CA 58.351 58.351 58.280 0.071 RESID 13 (L): CB 41.337 41.337 41.731 -0.394 RESID 13 (L): H 8.069 8.069 8.542 -0.473 RESID 14 (L): N 118.111 118.111 119.417 -1.306 RESID 14 (L): HA 3.910 3.910 4.023 -0.113 RESID 14 (L): C 178.524 178.524 178.965 -0.441 RESID 14 (L): CA 58.489 58.489 58.411 0.078 RESID 14 (L): CB 41.311 41.311 41.784 -0.473 RESID 14 (L): H 8.253 8.253 7.830 0.423 RESID 15 (L): N 118.412 118.412 119.876 -1.464 RESID 15 (L): HA 3.889 3.889 4.012 -0.123 RESID 15 (L): C 176.957 176.957 178.981 -2.024 RESID 15 (L): CA 58.555 58.555 58.529 0.026 RESID 15 (L): CB 41.256 41.256 41.925 -0.669 RESID 15 (L): H 8.033 8.033 7.885 0.148 RESID 16 (L): N 116.904 116.904 120.225 -3.321 RESID 16 (L): C 178.339 178.339 178.632 -0.293 RESID 16 (L): CA 58.623 58.623 58.226 0.397 RESID 16 (L): CB 41.407 41.407 41.968 -0.561 RESID 16 (L): H 8.332 8.332 8.313 0.019 RESID 17 (L): N 118.301 118.301 119.592 -1.291 RESID 17 (L): HA 3.913 3.913 3.935 -0.022 RESID 17 (L): C 178.442 178.442 178.969 -0.527 RESID 17 (L): CA 58.527 58.527 58.444 0.083 RESID 17 (L): CB 41.600 41.600 41.856 -0.256 RESID 17 (L): H 8.126 8.126 7.910 0.216 RESID 18 (V): N 117.796 117.796 119.257 -1.461 RESID 18 (V): HA 4.066 4.066 3.627 0.439 RESID 18 (V): C 177.848 177.848 178.220 -0.372 RESID 18 (V): CA 67.505 67.505 66.683 0.822 RESID 18 (V): CB 31.045 31.045 31.549 -0.504 RESID 18 (V): H 8.045 8.045 7.932 0.113 RESID 19 (V): N 119.307 119.307 119.675 -0.368 RESID 19 (V): HA 3.483 3.483 3.673 -0.190 RESID 19 (V): C 177.363 177.363 177.844 -0.481 RESID 19 (V): CA 67.414 67.414 66.056 1.358 RESID 19 (V): CB 31.107 31.107 30.667 0.440 RESID 19 (V): H 8.182 8.182 8.073 0.108 RESID 20 (A): N 121.029 121.029 122.839 -1.810 RESID 20 (A): HA 3.911 3.911 4.099 -0.188 RESID 20 (A): C 179.329 179.329 180.025 -0.696 RESID 20 (A): CA 55.860 55.860 55.334 0.526 RESID 20 (A): CB 18.228 18.228 18.339 -0.111 RESID 20 (A): H 8.512 8.512 7.945 0.567 RESID 21 (L): N 116.949 116.949 118.466 -1.517 RESID 21 (L): HA 3.935 3.935 4.024 -0.089 RESID 21 (L): C 178.913 178.913 179.378 -0.465 RESID 21 (L): CA 58.314 58.314 57.358 0.956 RESID 21 (L): CB 41.427 41.427 41.722 -0.295 RESID 21 (L): H 8.369 8.369 8.239 0.130 RESID 22 (G): N 106.554 106.554 108.329 -1.775 RESID 22 (G): C 175.186 175.186 176.055 -0.869 RESID 22 (G): CA 48.063 48.063 47.212 0.851 RESID 22 (G): H 8.514 8.514 8.090 0.424 RESID 23 (I): N 121.173 121.173 122.002 -0.829 RESID 23 (I): HA 3.725 3.725 3.782 -0.057 RESID 23 (I): C 178.148 178.148 178.245 -0.097 RESID 23 (I): CA 65.896 65.896 64.649 1.247 RESID 23 (I): CB 37.491 37.491 37.731 -0.240 RESID 23 (I): H 8.561 8.561 8.162 0.399 RESID 24 (G): N 107.064 107.064 108.613 -1.549 RESID 24 (G): C 175.322 175.322 175.924 -0.602 RESID 24 (G): CA 48.072 48.072 47.265 0.807 RESID 24 (G): H 8.504 8.504 8.240 0.264 RESID 25 (L): N 121.163 121.163 121.872 -0.709 RESID 25 (L): HA 3.855 3.855 4.174 -0.319 RESID 25 (L): C 178.817 178.817 178.960 -0.143 RESID 25 (L): CA 58.334 58.334 57.043 1.291 RESID 25 (L): CB 41.680 41.680 42.158 -0.478 RESID 25 (L): H 8.470 8.470 8.033 0.437 RESID 26 (F): N 119.922 119.922 120.384 -0.462 RESID 26 (F): HA 4.130 4.130 4.235 -0.105 RESID 26 (F): C 177.766 177.766 176.899 0.867 RESID 26 (F): CA 61.947 61.947 61.876 0.071 RESID 26 (F): CB 39.516 39.516 39.977 -0.461 RESID 26 (F): H 8.116 8.116 8.024 0.092 RESID 27 (I): N 118.375 118.375 117.781 0.594 RESID 27 (I): HA 3.605 3.605 4.017 -0.412 RESID 27 (I): C 178.230 178.230 178.425 -0.195 RESID 27 (I): CA 65.051 65.051 62.924 2.127 RESID 27 (I): CB 37.731 37.731 37.260 0.471 RESID 27 (I): H 8.437 8.437 8.295 0.142 RESID 28 (R): N 119.543 119.543 119.746 -0.203 RESID 28 (R): HA 4.081 4.081 4.271 -0.190 RESID 28 (R): C 178.053 178.053 178.385 -0.332 RESID 28 (R): CA 58.561 58.561 58.691 -0.130 RESID 28 (R): CB 29.874 29.874 29.904 -0.030 RESID 28 (R): H 7.992 7.992 8.137 -0.145 RESID 29 (R): N 118.146 118.146 116.916 1.230 RESID 29 (R): HA 4.088 4.088 4.226 -0.138 RESID 29 (R): C 177.462 177.462 177.232 0.230 RESID 29 (R): CA 58.198 58.198 57.835 0.363 RESID 29 (R): CB 29.798 29.798 30.191 -0.393 RESID 29 (R): H 7.859 7.859 7.476 0.383 RESID 30 (R): N 118.271 118.271 116.872 1.399 RESID 30 (R): HA 4.056 4.056 4.174 -0.118 RESID 30 (R): C 177.066 177.066 177.887 -0.821 RESID 30 (R): CA 57.870 57.870 58.152 -0.282 RESID 30 (R): CB 29.847 29.847 30.311 -0.463 RESID 30 (R): H 7.713 7.713 7.352 0.361 RESID 31 (H): N 118.215 118.215 117.764 0.451 RESID 31 (H): HA 4.498 4.498 4.421 0.077 RESID 31 (H): C 175.756 175.756 176.098 -0.342 RESID 31 (H): CA 57.302 57.302 58.684 -1.382 RESID 31 (H): CB 29.909 29.909 29.908 0.001 RESID 31 (H): H 7.938 7.938 7.563 0.375 RESID 32 (I): N 120.536 120.536 117.689 2.847 RESID 32 (I): HA 3.950 3.950 4.082 -0.132 RESID 32 (I): C 176.861 176.861 176.657 0.204 RESID 32 (I): CA 62.773 62.773 61.785 0.988 RESID 32 (I): CB 38.340 38.340 36.890 1.450 RESID 32 (I): H 7.777 7.777 8.038 -0.261 RESID 33 (V): N 121.940 121.940 118.544 3.396 RESID 33 (V): HA 3.935 3.935 4.044 -0.109 RESID 33 (V): C 176.438 176.438 176.320 0.118 RESID 33 (V): CA 63.444 63.444 62.750 0.694 RESID 33 (V): CB 32.271 32.271 32.082 0.189 RESID 33 (V): H 7.937 7.937 7.386 0.551 RESID 34 (R): N 122.674 122.674 120.877 1.797 RESID 34 (R): HA 3.945 3.945 4.470 -0.525 RESID 34 (R): C 176.291 176.291 175.341 0.950 RESID 34 (R): CA 55.683 55.683 55.496 0.187 RESID 34 (R): CB 30.456 30.456 31.465 -1.008 RESID 34 (R): H 7.942 7.942 7.785 0.157 RESID 35 (K): N 122.637 122.637 121.079 1.558 RESID 35 (K): HA 4.194 4.194 4.393 -0.199 RESID 35 (K): C 176.264 176.264 177.944 -1.680 RESID 35 (K): CA 56.610 56.610 55.439 1.171 RESID 35 (K): CB 30.291 30.291 33.762 -3.471 RESID 35 (K): H 8.004 8.004 8.491 -0.487 RESID 36 (R): N 120.653 120.653 121.180 -0.527 RESID 36 (R): HA 4.214 4.214 4.347 -0.133 RESID 36 (R): C 177.070 177.070 177.300 -0.230 RESID 36 (R): CA 56.979 56.979 56.732 0.247 RESID 36 (R): CB 30.189 30.189 29.920 0.269 RESID 36 (R): H 8.167 8.167 8.772 -0.605 RESID 37 (T): N 115.490 115.490 114.147 1.343 RESID 37 (T): HA 4.108 4.108 4.223 -0.115 RESID 37 (T): C 174.940 174.940 175.069 -0.129 RESID 37 (T): CA 63.600 63.600 63.614 -0.014 RESID 37 (T): CB 70.087 70.087 68.689 1.398 RESID 37 (T): H 7.919 7.919 8.124 -0.205 RESID 38 (L): N 123.746 123.746 120.613 3.133 RESID 38 (L): HA 4.165 4.165 4.329 -0.164 RESID 38 (L): C 176.817 176.817 178.402 -1.585 RESID 38 (L): CA 56.663 56.663 56.610 0.053 RESID 38 (L): CB 42.195 42.195 42.150 0.045 RESID 38 (L): H 8.094 8.094 7.674 0.420 RESID 39 (R): N 118.747 118.747 118.040 0.707 RESID 39 (R): HA 4.150 4.150 4.024 0.126 RESID 39 (R): C 176.790 176.790 178.410 -1.620 RESID 39 (R): CA 56.993 56.993 59.974 -2.981 RESID 39 (R): CB 29.753 29.753 29.957 -0.204 RESID 39 (R): H 7.747 7.747 8.555 -0.808 RESID 40 (R): N 120.056 120.056 116.680 3.376 RESID 40 (R): HA 4.198 4.198 4.191 0.007 RESID 40 (R): C 176.971 176.971 177.220 -0.249 RESID 40 (R): CA 56.828 56.828 58.353 -1.525 RESID 40 (R): CB 30.258 30.258 30.295 -0.037 RESID 40 (R): H 8.001 8.001 7.502 0.499 RESID 41 (L): N 121.814 121.814 116.941 4.873 RESID 41 (L): HA 4.146 4.146 4.373 -0.227 RESID 41 (L): C 176.681 176.681 177.237 -0.556 RESID 41 (L): CA 56.244 56.244 55.481 0.763 RESID 41 (L): CB 42.051 42.051 42.858 -0.807 RESID 41 (L): H 8.004 8.004 7.214 0.790 RESID 42 (L): N 122.506 122.506 119.599 2.907 RESID 42 (L): HA 4.213 4.213 4.348 -0.135 RESID 42 (L): C 177.251 177.251 178.410 -1.159 RESID 42 (L): CA 56.181 56.181 57.632 -1.451 RESID 42 (L): CB 42.265 42.265 42.847 -0.582 RESID 42 (L): H 7.990 7.990 8.700 -0.710 RESID 43 (Q): N 120.716 120.716 118.340 2.376 RESID 43 (Q): HA 4.115 4.115 4.065 0.050 RESID 43 (Q): C 176.585 176.585 178.145 -1.560 RESID 43 (Q): CA 56.063 56.063 58.607 -2.544 RESID 43 (Q): CB 29.470 29.470 28.631 0.838 RESID 43 (Q): H 8.246 8.246 8.214 0.032 RESID 44 (E): N 121.318 121.318 118.390 2.928 RESID 44 (E): HA 4.159 4.159 4.174 -0.015 RESID 44 (E): C 176.916 176.916 177.949 -1.033 RESID 44 (E): CA 56.561 56.561 58.438 -1.877 RESID 44 (E): CB 30.306 30.306 29.620 0.686 RESID 44 (E): H 8.073 8.073 7.718 0.355 RESID 45 (R): N 120.626 120.626 118.261 2.365 RESID 45 (R): HA 4.186 4.186 4.250 -0.064 RESID 45 (R): C 177.653 177.653 177.466 0.187 RESID 45 (R): CA 57.486 57.486 57.678 -0.192 RESID 45 (R): CB 30.299 30.299 30.284 0.015 RESID 45 (R): H 7.953 7.953 7.901 0.052 RESID 46 (E): N 120.256 120.256 118.084 2.172 RESID 46 (E): HA 4.162 4.162 4.302 -0.140 RESID 46 (E): C 176.261 176.261 175.660 0.601 RESID 46 (E): CA 56.959 56.959 56.660 0.298 RESID 46 (E): CB 30.337 30.337 29.936 0.401 RESID 46 (E): H 8.070 8.070 7.602 0.468 RESID 47 (L): N 123.451 123.451 116.932 6.519 RESID 47 (L): HA 4.282 4.282 3.987 0.295 RESID 47 (L): C 177.005 177.005 176.190 0.815 RESID 47 (L): CA 55.520 55.520 55.636 -0.116 RESID 47 (L): CB 42.168 42.168 40.338 1.830 RESID 47 (L): H 8.065 8.065 7.999 0.066 RESID 48 (V): N 119.974 119.974 112.418 7.556 RESID 48 (V): HA 4.096 4.096 3.672 0.424 RESID 48 (V): C 175.885 175.885 175.878 0.007 RESID 48 (V): CA 62.191 62.191 63.410 -1.219 RESID 48 (V): CB 32.969 32.969 30.095 2.874 RESID 48 (V): H 7.796 7.796 7.803 -0.007 RESID 49 (E): N 125.448 125.448 120.796 4.652 RESID 49 (E): HA 4.509 4.509 4.697 -0.188 RESID 49 (E): CA 54.618 54.618 53.059 1.559 RESID 49 (E): CB 29.785 29.785 31.384 -1.599 RESID 49 (E): H 8.188 8.188 7.803 0.385 RESID 50 (P): HA 4.418 4.418 4.462 -0.044 RESID 50 (P): CA 63.417 63.417 62.665 0.752 RESID 50 (P): CB 32.306 32.306 32.276 0.030 RESID 51 (L): N 121.670 121.670 123.755 -2.085 RESID 51 (L): HA 4.357 4.357 4.673 -0.316 RESID 51 (L): C 177.565 177.565 175.785 1.780 RESID 51 (L): CA 55.356 55.356 55.729 -0.373 RESID 51 (L): CB 42.397 42.397 42.024 0.373 RESID 51 (L): H 8.133 8.133 8.489 -0.356 RESID 52 (T): N 116.165 116.165 116.847 -0.682 RESID 52 (T): HA 4.536 4.536 4.809 -0.273 RESID 52 (T): CA 59.829 59.829 59.074 0.755 RESID 52 (T): CB 69.776 69.776 70.161 -0.385 RESID 52 (T): H 7.990 7.990 7.735 0.255 RESID 53 (P): HA 4.573 4.573 4.639 -0.066 RESID 53 (P): C 177.264 177.264 176.978 0.286 RESID 53 (P): CA 63.591 63.591 62.916 0.675 RESID 53 (P): CB 32.080 32.080 32.483 -0.404 RESID 54 (S): N 115.163 115.163 119.194 -4.031 RESID 54 (S): HA 4.380 4.380 4.519 -0.139 RESID 54 (S): C 175.407 175.407 175.535 -0.128 RESID 54 (S): CA 58.774 58.774 58.352 0.422 RESID 54 (S): CB 63.925 63.925 63.617 0.308 RESID 54 (S): H 8.162 8.162 8.478 -0.316 RESID 55 (G): N 110.787 110.787 110.658 0.129 RESID 55 (G): C 174.261 174.261 173.601 0.660 RESID 55 (G): CA 45.723 45.723 44.714 1.010 RESID 55 (G): H 8.242 8.242 7.919 0.323 RESID 56 (E): N 120.524 120.524 121.855 -1.331 RESID 56 (E): HA 4.196 4.196 3.940 0.256 RESID 56 (E): CA 56.986 56.986 57.224 -0.238 RESID 56 (E): CB 30.148 30.148 30.121 0.027 RESID 56 (E): H 8.019 8.019 8.413 -0.394 RESID 57 (K): N 120.875 120.875 121.004 -0.129 RESID 57 (K): HA 4.242 4.242 4.238 0.004 RESID 57 (K): C 177.851 177.851 177.658 0.193 RESID 57 (K): CA 57.479 57.479 58.010 -0.531 RESID 57 (K): CB 30.052 30.052 32.767 -2.715 RESID 57 (K): H 8.184 8.184 8.543 -0.359 RESID 58 (L): N 120.349 120.349 118.895 1.454 RESID 58 (L): HA 4.230 4.230 4.427 -0.197 RESID 58 (L): CA 56.343 56.343 55.259 1.084 RESID 58 (L): CB 41.893 41.893 42.643 -0.750 RESID 58 (L): H 7.939 7.939 7.848 0.091 RESID 59 (W): N 119.202 119.202 120.534 -1.332 RESID 59 (W): HA 4.604 4.604 4.827 -0.223 RESID 59 (W): C 175.800 175.800 175.017 0.783 RESID 59 (W): CA 56.816 56.816 56.597 0.219 RESID 59 (W): CB 29.371 29.371 31.581 -2.210 RESID 59 (W): H 8.036 8.036 7.727 0.309 N HA C CA CB H RESID 3 (P): ----- -0.269 ----- 0.833 -0.465 ----- RESID 4 (S): ----- -0.034 -0.187 -0.392 0.566 ----- RESID 5 (I): 0.366 0.002 -0.745 -0.331 0.511 0.484 RESID 6 (A): 1.436 -0.182 -0.832 0.035 0.876 0.042 RESID 7 (T): -1.906 0.211 -0.169 -0.514 -0.157 -0.003 RESID 8 (G): -0.705 ----- -0.358 1.311 ----- 0.620 RESID 9 (L): -1.929 0.046 -0.505 0.801 -0.475 0.591 RESID 10 (V): 1.553 -0.247 -0.054 1.508 0.655 -0.011 RESID 11 (G): -1.854 ----- -0.801 1.063 ----- 0.658 RESID 12 (A): -2.375 -0.224 -0.825 0.557 0.094 0.279 RESID 13 (L): -2.561 -0.159 -0.604 0.071 -0.394 -0.473 RESID 14 (L): -1.306 -0.113 -0.441 0.078 -0.473 0.423 RESID 15 (L): -1.464 -0.123 -2.024 0.026 -0.669 0.148 RESID 16 (L): -3.321 ----- -0.293 0.397 -0.561 0.019 RESID 17 (L): -1.291 -0.022 -0.527 0.083 -0.256 0.216 RESID 18 (V): -1.461 0.439 -0.372 0.822 -0.504 0.113 RESID 19 (V): -0.368 -0.190 -0.481 1.358 0.440 0.108 RESID 20 (A): -1.810 -0.188 -0.696 0.526 -0.111 0.567 RESID 21 (L): -1.517 -0.089 -0.465 0.956 -0.295 0.130 RESID 22 (G): -1.775 ----- -0.869 0.851 ----- 0.424 RESID 23 (I): -0.829 -0.057 -0.097 1.247 -0.240 0.399 RESID 24 (G): -1.549 ----- -0.602 0.807 ----- 0.264 RESID 25 (L): -0.709 -0.319 -0.143 1.291 -0.478 0.437 RESID 26 (F): -0.462 -0.105 0.867 0.071 -0.461 0.092 RESID 27 (I): 0.594 -0.412 -0.195 2.127 0.471 0.142 RESID 28 (R): -0.203 -0.190 -0.332 -0.130 -0.030 -0.145 RESID 29 (R): 1.230 -0.138 0.230 0.363 -0.393 0.383 RESID 30 (R): 1.399 -0.118 -0.821 -0.282 -0.463 0.361 RESID 31 (H): 0.451 0.077 -0.342 -1.382 0.001 0.375 RESID 32 (I): 2.847 -0.132 0.204 0.988 1.450 -0.261 RESID 33 (V): 3.396 -0.109 0.118 0.694 0.189 0.551 RESID 34 (R): 1.797 -0.525 0.950 0.187 -1.008 0.157 RESID 35 (K): 1.558 -0.199 -1.680 1.171 -3.471 -0.487 RESID 36 (R): -0.527 -0.133 -0.230 0.247 0.269 -0.605 RESID 37 (T): 1.343 -0.115 -0.129 -0.014 1.398 -0.205 RESID 38 (L): 3.133 -0.164 -1.585 0.053 0.045 0.420 RESID 39 (R): 0.707 0.126 -1.620 -2.981 -0.204 -0.808 RESID 40 (R): 3.376 0.007 -0.249 -1.525 -0.037 0.499 RESID 41 (L): 4.873 -0.227 -0.556 0.763 -0.807 0.790 RESID 42 (L): 2.907 -0.135 -1.159 -1.451 -0.582 -0.710 RESID 43 (Q): 2.376 0.050 -1.560 -2.544 0.838 0.032 RESID 44 (E): 2.928 -0.015 -1.033 -1.877 0.686 0.355 RESID 45 (R): 2.365 -0.064 0.187 -0.192 0.015 0.052 RESID 46 (E): 2.172 -0.140 0.601 0.298 0.401 0.468 RESID 47 (L): 6.519 0.295 0.815 -0.116 1.830 0.066 RESID 48 (V): 7.556 0.424 0.007 -1.219 2.874 -0.007 RESID 49 (E): 4.652 -0.188 ----- 1.559 -1.599 0.385 RESID 50 (P): ----- -0.044 ----- 0.752 0.030 ----- RESID 51 (L): -2.085 -0.316 1.780 -0.373 0.373 -0.356 RESID 52 (T): -0.682 -0.273 ----- 0.755 -0.385 0.255 RESID 53 (P): ----- -0.066 0.286 0.675 -0.404 ----- RESID 54 (S): -4.031 -0.139 -0.128 0.422 0.308 -0.316 RESID 55 (G): 0.129 ----- 0.660 1.010 ----- 0.323 RESID 56 (E): -1.331 0.256 ----- -0.238 0.027 -0.394 RESID 57 (K): -0.129 0.004 0.193 -0.531 -2.715 -0.359 RESID 58 (L): 1.454 -0.197 ----- 1.084 -0.750 0.091 RESID 59 (W): -1.332 -0.223 0.783 0.219 -2.210 0.309 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 54 Average Difference: -0.564 +/- 2.559 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 57 Average Difference: 0.095 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.787 ppm Count: 51 Average Difference: 0.314 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 58 Average Difference: -0.189 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 53 Average Difference: 0.033 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 54 Average Difference: -0.121 +/- 0.370 ppm