For BMRB entry 17912: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 112.663 2.439 RESID 2 (T): HA 4.421 4.421 4.293 0.128 RESID 2 (T): C 174.670 174.670 175.269 -0.599 RESID 2 (T): CA 0.000 0.000 62.003 -62.003 RESID 2 (T): CB 0.000 0.000 69.107 -69.107 RESID 2 (T): H 8.299 8.299 8.075 0.224 RESID 3 (S): N 117.894 117.894 114.194 3.700 RESID 3 (S): HA 4.437 4.437 4.427 0.010 RESID 3 (S): CA 58.631 58.631 58.888 -0.257 RESID 3 (S): CB 63.886 63.886 63.212 0.674 RESID 3 (S): H 8.364 8.364 7.718 0.646 RESID 4 (Q): N 122.020 122.020 119.375 2.645 RESID 4 (Q): HA 4.338 4.338 4.331 0.007 RESID 4 (Q): CA 56.038 56.038 56.287 -0.249 RESID 4 (Q): CB 29.636 29.636 29.415 0.221 RESID 4 (Q): H 8.403 8.403 8.542 -0.139 RESID 5 (D): N 121.296 121.296 121.895 -0.599 RESID 5 (D): HA 4.568 4.568 4.893 -0.325 RESID 5 (D): C 175.558 175.558 175.460 0.098 RESID 5 (D): CA 54.664 54.664 53.621 1.043 RESID 5 (D): CB 41.320 41.320 40.265 1.055 RESID 5 (D): H 8.268 8.268 8.607 -0.339 RESID 6 (L): N 121.230 121.230 122.070 -0.840 RESID 6 (L): HA 4.316 4.316 4.332 -0.016 RESID 6 (L): C 176.489 176.489 176.134 0.355 RESID 6 (L): CA 0.000 0.000 55.703 -55.703 RESID 6 (L): CB 42.830 42.830 43.320 -0.490 RESID 6 (L): H 7.833 7.833 7.694 0.139 RESID 7 (F): N 119.516 119.516 115.478 4.038 RESID 7 (F): HA 4.897 4.897 4.557 0.340 RESID 7 (F): C 175.228 175.228 173.389 1.839 RESID 7 (F): CA 57.049 57.049 57.458 -0.409 RESID 7 (F): CB 40.687 40.687 42.612 -1.925 RESID 7 (F): H 8.285 8.285 8.059 0.226 RESID 8 (S): N 117.412 117.412 119.840 -2.428 RESID 8 (S): HA 5.364 5.364 4.915 0.449 RESID 8 (S): C 173.206 173.206 172.876 0.330 RESID 8 (S): CA 58.572 58.572 56.858 1.714 RESID 8 (S): CB 64.695 64.695 65.001 -0.307 RESID 8 (S): H 8.256 8.256 8.320 -0.064 RESID 9 (Y): N 123.596 123.596 123.726 -0.130 RESID 9 (Y): HA 5.079 5.079 5.544 -0.465 RESID 9 (Y): C 173.446 173.446 174.598 -1.152 RESID 9 (Y): CA 56.844 56.844 54.957 1.887 RESID 9 (Y): CB 42.746 42.746 42.314 0.432 RESID 9 (Y): H 9.285 9.285 9.238 0.047 RESID 10 (Q): N 120.038 120.038 121.084 -1.046 RESID 10 (Q): HA 5.486 5.486 5.164 0.322 RESID 10 (Q): C 175.648 175.648 174.866 0.782 RESID 10 (Q): CA 53.377 53.377 53.608 -0.231 RESID 10 (Q): CB 33.081 33.081 32.624 0.457 RESID 10 (Q): H 9.509 9.509 8.921 0.588 RESID 11 (A): N 128.248 128.248 128.694 -0.446 RESID 11 (A): HA 4.722 4.722 4.970 -0.248 RESID 11 (A): C 178.266 178.266 177.311 0.955 RESID 11 (A): CA 52.723 52.723 51.640 1.083 RESID 11 (A): CB 19.046 19.046 19.773 -0.728 RESID 11 (A): H 9.584 9.584 9.324 0.260 RESID 12 (L): N 126.548 126.548 125.615 0.933 RESID 12 (L): HA 4.064 4.064 4.220 -0.156 RESID 12 (L): C 175.182 175.182 176.789 -1.607 RESID 12 (L): CA 55.373 55.373 57.032 -1.659 RESID 12 (L): CB 43.758 43.758 42.507 1.251 RESID 12 (L): H 9.298 9.298 9.125 0.173 RESID 13 (Y): N 112.997 112.997 114.951 -1.954 RESID 13 (Y): HA 4.814 4.814 4.710 0.104 RESID 13 (Y): C 173.882 173.882 174.834 -0.952 RESID 13 (Y): CA 53.835 53.835 55.730 -1.895 RESID 13 (Y): CB 42.324 42.324 42.263 0.061 RESID 13 (Y): H 7.115 7.115 7.657 -0.542 RESID 14 (S): N 113.679 113.679 116.005 -2.326 RESID 14 (S): HA 4.424 4.424 4.714 -0.290 RESID 14 (S): C 173.315 173.315 173.096 0.219 RESID 14 (S): CA 58.675 58.675 57.750 0.925 RESID 14 (S): CB 63.973 63.973 63.567 0.406 RESID 14 (S): H 8.367 8.367 8.469 -0.102 RESID 15 (Y): N 123.628 123.628 127.319 -3.691 RESID 15 (Y): HA 4.682 4.682 4.477 0.205 RESID 15 (Y): C 173.334 173.334 173.735 -0.401 RESID 15 (Y): CA 58.746 58.746 56.828 1.918 RESID 15 (Y): CB 42.071 42.071 41.274 0.797 RESID 15 (Y): H 9.012 9.012 8.922 0.090 RESID 16 (I): N 129.105 129.105 127.820 1.285 RESID 16 (I): HA 4.369 4.369 4.204 0.165 RESID 16 (I): CA 56.482 56.482 56.036 0.446 RESID 16 (I): CB 37.995 37.995 37.112 0.883 RESID 16 (I): H 7.493 7.493 7.747 -0.254 RESID 17 (P): HA 4.447 4.447 4.535 -0.088 RESID 17 (P): C 177.502 177.502 176.802 0.700 RESID 17 (P): CA 63.106 63.106 62.550 0.555 RESID 17 (P): CB 34.053 34.053 32.290 1.763 RESID 18 (Q): N 120.769 120.769 120.996 -0.227 RESID 18 (Q): HA 4.284 4.284 4.138 0.146 RESID 18 (Q): C 175.436 175.436 175.415 0.021 RESID 18 (Q): CA 55.065 55.065 56.246 -1.181 RESID 18 (Q): CB 30.401 30.401 28.950 1.451 RESID 18 (Q): H 9.296 9.296 9.225 0.071 RESID 19 (N): N 113.052 113.052 114.676 -1.624 RESID 19 (N): HA 4.787 4.787 4.883 -0.096 RESID 19 (N): C 175.773 175.773 174.207 1.566 RESID 19 (N): CA 52.239 52.239 51.936 0.303 RESID 19 (N): CB 41.637 41.637 40.467 1.170 RESID 19 (N): H 7.493 7.493 7.507 -0.014 RESID 20 (D): N 118.402 118.402 116.490 1.912 RESID 20 (D): HA 4.554 4.554 4.431 0.123 RESID 20 (D): C 176.051 176.051 176.478 -0.427 RESID 20 (D): CA 56.688 56.688 55.536 1.152 RESID 20 (D): CB 40.775 40.775 40.891 -0.116 RESID 20 (D): H 8.682 8.682 8.723 -0.041 RESID 21 (D): N 116.989 116.989 117.990 -1.001 RESID 21 (D): HA 4.808 4.808 4.578 0.230 RESID 21 (D): C 176.439 176.439 175.940 0.499 RESID 21 (D): CA 54.362 54.362 54.853 -0.491 RESID 21 (D): CB 40.707 40.707 41.286 -0.579 RESID 21 (D): H 8.576 8.576 8.472 0.104 RESID 22 (E): N 119.572 119.572 118.410 1.162 RESID 22 (E): HA 5.290 5.290 5.020 0.270 RESID 22 (E): C 175.427 175.427 175.834 -0.407 RESID 22 (E): CA 55.243 55.243 55.545 -0.302 RESID 22 (E): CB 32.529 32.529 31.603 0.926 RESID 22 (E): H 7.529 7.529 7.610 -0.081 RESID 23 (L): N 124.349 124.349 121.877 2.472 RESID 23 (L): HA 4.355 4.355 4.594 -0.239 RESID 23 (L): C 173.919 173.919 175.802 -1.883 RESID 23 (L): CA 53.322 53.322 53.394 -0.072 RESID 23 (L): CB 45.768 45.768 44.188 1.580 RESID 23 (L): H 8.799 8.799 8.554 0.245 RESID 24 (E): N 122.615 122.615 125.322 -2.707 RESID 24 (E): HA 4.551 4.551 4.296 0.255 RESID 24 (E): C 176.413 176.413 175.543 0.870 RESID 24 (E): CA 56.379 56.379 56.387 -0.008 RESID 24 (E): CB 29.971 29.971 29.947 0.024 RESID 24 (E): H 8.078 8.078 8.297 -0.219 RESID 25 (L): N 125.666 125.666 125.892 -0.226 RESID 25 (L): HA 4.637 4.637 4.680 -0.043 RESID 25 (L): C 176.236 176.236 176.310 -0.074 RESID 25 (L): CA 53.699 53.699 54.044 -0.345 RESID 25 (L): CB 45.305 45.305 43.179 2.126 RESID 25 (L): H 8.697 8.697 7.897 0.800 RESID 26 (R): N 124.689 124.689 121.274 3.415 RESID 26 (R): HA 4.750 4.750 4.560 0.190 RESID 26 (R): C 174.830 174.830 174.616 0.214 RESID 26 (R): CA 0.000 0.000 54.380 -54.380 RESID 26 (R): CB 32.685 32.685 33.985 -1.300 RESID 26 (R): H 8.695 8.695 8.606 0.089 RESID 27 (D): N 121.139 121.139 123.838 -2.699 RESID 27 (D): HA 3.495 3.495 4.210 -0.715 RESID 27 (D): C 176.106 176.106 177.151 -1.045 RESID 27 (D): CA 56.136 56.136 56.052 0.084 RESID 27 (D): CB 40.327 40.327 40.318 0.009 RESID 27 (D): H 8.218 8.218 8.804 -0.586 RESID 28 (G): N 113.430 113.430 115.401 -1.971 RESID 28 (G): C 174.968 174.968 174.196 0.772 RESID 28 (G): CA 45.033 45.033 44.690 0.343 RESID 28 (G): H 8.563 8.563 8.374 0.189 RESID 29 (D): N 122.391 122.391 121.772 0.619 RESID 29 (D): HA 4.510 4.510 4.717 -0.207 RESID 29 (D): C 175.229 175.229 174.827 0.402 RESID 29 (D): CA 0.000 0.000 54.505 -54.505 RESID 29 (D): CB 41.609 41.609 42.689 -1.080 RESID 29 (D): H 8.469 8.469 8.255 0.214 RESID 30 (I): N 121.551 121.551 121.948 -0.397 RESID 30 (I): HA 5.027 5.027 4.989 0.038 RESID 30 (I): C 175.466 175.466 175.147 0.319 RESID 30 (I): CA 60.038 60.038 60.464 -0.426 RESID 30 (I): CB 38.343 38.343 40.418 -2.075 RESID 30 (I): H 8.630 8.630 8.546 0.084 RESID 31 (V): N 126.077 126.077 126.186 -0.109 RESID 31 (V): HA 4.861 4.861 4.815 0.046 RESID 31 (V): C 174.298 174.298 174.443 -0.145 RESID 31 (V): CA 59.348 59.348 60.310 -0.962 RESID 31 (V): CB 35.556 35.556 35.071 0.485 RESID 31 (V): H 9.325 9.325 9.226 0.099 RESID 32 (D): N 125.845 125.845 128.967 -3.122 RESID 32 (D): HA 5.399 5.399 5.025 0.374 RESID 32 (D): C 175.878 175.878 175.275 0.603 RESID 32 (D): CA 54.058 54.058 54.283 -0.226 RESID 32 (D): CB 42.186 42.186 41.776 0.410 RESID 32 (D): H 8.648 8.648 8.379 0.269 RESID 33 (V): N 127.691 127.691 125.553 2.138 RESID 33 (V): HA 4.225 4.225 4.698 -0.473 RESID 33 (V): C 174.990 174.990 174.678 0.312 RESID 33 (V): CA 64.187 64.187 61.209 2.978 RESID 33 (V): CB 33.269 33.269 33.259 0.010 RESID 33 (V): H 9.417 9.417 8.287 1.130 RESID 34 (M): N 126.727 126.727 126.223 0.504 RESID 34 (M): HA 4.676 4.676 4.817 -0.141 RESID 34 (M): C 175.448 175.448 176.420 -0.972 RESID 34 (M): CA 56.116 56.116 56.547 -0.431 RESID 34 (M): CB 35.470 35.470 34.194 1.276 RESID 34 (M): H 9.372 9.372 9.157 0.215 RESID 35 (E): N 118.079 118.079 120.937 -2.858 RESID 35 (E): HA 4.521 4.521 4.613 -0.092 RESID 35 (E): C 173.316 173.316 174.382 -1.066 RESID 35 (E): CA 55.788 55.788 55.208 0.580 RESID 35 (E): CB 33.524 33.524 33.257 0.267 RESID 35 (E): H 7.739 7.739 7.833 -0.094 RESID 36 (K): N 124.081 124.081 124.435 -0.354 RESID 36 (K): HA 4.430 4.430 4.681 -0.251 RESID 36 (K): C 175.797 175.797 176.006 -0.209 RESID 36 (K): CA 55.560 55.560 55.265 0.295 RESID 36 (K): CB 32.974 32.974 34.253 -1.279 RESID 36 (K): H 8.577 8.577 8.495 0.082 RESID 37 (C): N 122.585 122.585 124.936 -2.351 RESID 37 (C): HA 4.599 4.599 4.566 0.033 RESID 37 (C): C 176.540 176.540 176.299 0.241 RESID 37 (C): CA 58.542 58.542 58.635 -0.093 RESID 37 (C): CB 29.399 29.399 29.493 -0.094 RESID 37 (C): H 8.675 8.675 8.730 -0.055 RESID 38 (D): N 123.650 123.650 124.699 -1.049 RESID 38 (D): HA 4.435 4.435 4.308 0.127 RESID 38 (D): C 176.151 176.151 175.889 0.262 RESID 38 (D): CA 56.722 56.722 56.300 0.423 RESID 38 (D): CB 40.498 40.498 40.217 0.281 RESID 38 (D): H 9.039 9.039 9.091 -0.052 RESID 39 (D): N 117.104 117.104 118.679 -1.575 RESID 39 (D): HA 4.558 4.558 4.326 0.232 RESID 39 (D): C 177.152 177.152 176.358 0.794 RESID 39 (D): CA 53.457 53.457 53.784 -0.327 RESID 39 (D): CB 40.102 40.102 41.113 -1.011 RESID 39 (D): H 8.029 8.029 7.765 0.264 RESID 40 (G): N 106.440 106.440 105.600 0.840 RESID 40 (G): C 174.808 174.808 173.260 1.548 RESID 40 (G): CA 45.336 45.336 44.387 0.949 RESID 40 (G): H 8.068 8.068 7.756 0.312 RESID 41 (W): N 122.773 122.773 121.693 1.080 RESID 41 (W): HA 4.315 4.315 4.099 0.216 RESID 41 (W): C 174.465 174.465 175.010 -0.545 RESID 41 (W): CA 58.274 58.274 56.006 2.268 RESID 41 (W): CB 27.994 27.994 30.157 -2.163 RESID 41 (W): H 8.081 8.081 6.685 1.396 RESID 42 (F): N 120.693 120.693 117.257 3.436 RESID 42 (F): HA 5.341 5.341 4.767 0.574 RESID 42 (F): C 175.553 175.553 174.339 1.214 RESID 42 (F): CA 52.264 52.264 55.234 -2.970 RESID 42 (F): CB 41.401 41.401 41.952 -0.551 RESID 42 (F): H 8.665 8.665 8.751 -0.086 RESID 43 (V): N 119.702 119.702 120.297 -0.595 RESID 43 (V): HA 4.656 4.656 5.026 -0.370 RESID 43 (V): C 176.743 176.743 175.507 1.236 RESID 43 (V): CA 60.952 60.952 61.515 -0.563 RESID 43 (V): CB 34.578 34.578 33.799 0.779 RESID 43 (V): H 8.644 8.644 9.073 -0.429 RESID 44 (G): N 113.197 113.197 115.287 -2.090 RESID 44 (G): C 169.281 169.281 172.095 -2.814 RESID 44 (G): CA 46.949 46.949 45.169 1.780 RESID 44 (G): H 8.932 8.932 9.306 -0.374 RESID 45 (T): N 112.783 112.783 114.880 -2.097 RESID 45 (T): HA 5.559 5.559 5.457 0.102 RESID 45 (T): C 175.202 175.202 173.203 1.999 RESID 45 (T): CA 60.470 60.470 60.863 -0.393 RESID 45 (T): CB 71.148 71.148 72.368 -1.220 RESID 45 (T): H 8.501 8.501 8.356 0.145 RESID 46 (S): N 120.544 120.544 118.973 1.571 RESID 46 (S): HA 4.544 4.544 4.436 0.108 RESID 46 (S): C 176.997 176.997 174.879 2.118 RESID 46 (S): CA 56.959 56.959 57.858 -0.899 RESID 46 (S): CB 63.941 63.941 64.294 -0.353 RESID 46 (S): H 8.637 8.637 8.760 -0.123 RESID 47 (R): N 129.066 129.066 129.273 -0.207 RESID 47 (R): HA 4.266 4.266 4.100 0.166 RESID 47 (R): C 177.356 177.356 177.145 0.211 RESID 47 (R): CA 59.508 59.508 58.646 0.862 RESID 47 (R): CB 30.116 30.116 30.453 -0.337 RESID 47 (R): H 9.086 9.086 8.905 0.181 RESID 48 (R): N 118.892 118.892 116.464 2.428 RESID 48 (R): HA 4.273 4.273 4.255 0.018 RESID 48 (R): C 177.895 177.895 177.680 0.215 RESID 48 (R): CA 59.240 59.240 58.216 1.024 RESID 48 (R): CB 30.911 30.911 30.896 0.015 RESID 48 (R): H 8.533 8.533 7.738 0.795 RESID 49 (T): N 105.127 105.127 110.998 -5.871 RESID 49 (T): HA 4.375 4.375 4.395 -0.020 RESID 49 (T): C 176.037 176.037 173.940 2.097 RESID 49 (T): CA 61.513 61.513 61.754 -0.241 RESID 49 (T): CB 70.686 70.686 69.772 0.913 RESID 49 (T): H 7.809 7.809 7.674 0.135 RESID 50 (K): N 115.682 115.682 119.189 -3.507 RESID 50 (K): HA 4.096 4.096 4.161 -0.065 RESID 50 (K): C 175.503 175.503 174.911 0.592 RESID 50 (K): CA 57.925 57.925 57.295 0.629 RESID 50 (K): CB 29.210 29.210 29.897 -0.687 RESID 50 (K): H 8.037 8.037 7.820 0.217 RESID 51 (Q): N 118.240 118.240 115.410 2.830 RESID 51 (Q): HA 4.445 4.445 4.580 -0.135 RESID 51 (Q): C 173.051 173.051 174.311 -1.260 RESID 51 (Q): CA 55.634 55.634 54.350 1.284 RESID 51 (Q): CB 29.853 29.853 30.906 -1.053 RESID 51 (Q): H 7.763 7.763 7.905 -0.142 RESID 52 (F): N 122.141 122.141 122.357 -0.216 RESID 52 (F): HA 5.695 5.695 5.568 0.127 RESID 52 (F): C 175.869 175.869 174.755 1.114 RESID 52 (F): CA 55.531 55.531 56.352 -0.821 RESID 52 (F): CB 43.175 43.175 42.458 0.717 RESID 52 (F): H 8.566 8.566 8.675 -0.109 RESID 53 (G): N 112.949 112.949 114.587 -1.638 RESID 53 (G): C 170.867 170.867 171.811 -0.944 RESID 53 (G): CA 45.757 45.757 45.396 0.361 RESID 53 (G): H 8.561 8.561 8.281 0.280 RESID 54 (T): N 112.887 112.887 117.088 -4.201 RESID 54 (T): HA 5.973 5.973 5.437 0.536 RESID 54 (T): C 173.257 173.257 173.107 0.150 RESID 54 (T): CA 58.605 58.605 59.998 -1.393 RESID 54 (T): CB 71.662 71.662 70.410 1.252 RESID 54 (T): H 8.493 8.493 8.165 0.328 RESID 55 (F): N 120.587 120.587 123.109 -2.522 RESID 55 (F): HA 4.642 4.642 5.170 -0.528 RESID 55 (F): CA 55.409 55.409 54.182 1.227 RESID 55 (F): CB 36.711 36.711 40.344 -3.633 RESID 55 (F): H 8.254 8.254 9.425 -1.171 RESID 56 (P): HA 2.804 2.804 4.251 -1.447 RESID 56 (P): C 178.203 178.203 176.825 1.378 RESID 56 (P): CA 62.073 62.073 62.859 -0.786 RESID 56 (P): CB 30.616 30.616 30.603 0.013 RESID 57 (G): N 112.103 112.103 111.280 0.823 RESID 57 (G): C 174.153 174.153 174.863 -0.710 RESID 57 (G): CA 45.295 45.295 45.392 -0.097 RESID 57 (G): H 7.812 7.812 8.230 -0.418 RESID 58 (N): N 113.060 113.060 116.867 -3.807 RESID 58 (N): HA 4.602 4.602 4.649 -0.047 RESID 58 (N): C 175.621 175.621 174.679 0.942 RESID 58 (N): CA 53.590 53.590 53.378 0.212 RESID 58 (N): CB 36.235 36.235 38.846 -2.611 RESID 58 (N): H 8.024 8.024 8.167 -0.143 RESID 59 (Y): N 118.964 118.964 116.939 2.025 RESID 59 (Y): HA 4.477 4.477 4.936 -0.459 RESID 59 (Y): C 175.251 175.251 174.255 0.996 RESID 59 (Y): CA 59.528 59.528 56.472 3.056 RESID 59 (Y): CB 38.319 38.319 38.810 -0.491 RESID 59 (Y): H 7.782 7.782 7.756 0.026 RESID 60 (V): N 108.904 108.904 113.570 -4.666 RESID 60 (V): HA 5.509 5.509 5.367 0.142 RESID 60 (V): C 173.950 173.950 174.452 -0.502 RESID 60 (V): CA 58.301 58.301 58.971 -0.670 RESID 60 (V): CB 36.827 36.827 36.884 -0.057 RESID 60 (V): H 7.512 7.512 7.334 0.178 RESID 61 (K): N 118.497 118.497 120.240 -1.743 RESID 61 (K): HA 5.267 5.267 4.816 0.451 RESID 61 (K): CA 52.637 52.637 52.420 0.217 RESID 61 (K): CB 34.793 34.793 33.024 1.769 RESID 61 (K): H 8.980 8.980 9.067 -0.087 RESID 62 (P): HA 3.619 3.619 4.860 -1.241 RESID 62 (P): C 176.069 176.069 176.322 -0.253 RESID 62 (P): CA 63.271 63.271 63.626 -0.354 RESID 62 (P): CB 31.976 31.976 31.651 0.325 RESID 63 (L): N 122.887 122.887 126.142 -3.255 RESID 63 (L): HA 4.240 4.240 4.608 -0.368 RESID 63 (L): C 176.177 176.177 176.613 -0.436 RESID 63 (L): CA 54.882 54.882 54.413 0.469 RESID 63 (L): CB 42.964 42.964 43.684 -0.720 RESID 63 (L): H 7.961 7.961 8.275 -0.314 RESID 64 (Y): N 120.687 120.687 118.272 2.415 RESID 64 (Y): HA 4.552 4.552 4.587 -0.035 RESID 64 (Y): C 175.025 175.025 175.935 -0.910 RESID 64 (Y): CA 0.000 0.000 57.689 -57.689 RESID 64 (Y): CB 38.767 38.767 39.557 -0.790 RESID 64 (Y): H 8.085 8.085 8.105 -0.020 N HA C CA CB H RESID 3 (S): 3.700 0.010 ----- -0.257 0.674 0.646 RESID 4 (Q): 2.645 0.007 ----- -0.249 0.221 -0.139 RESID 5 (D): -0.599 -0.325 0.098 1.043 1.055 -0.339 RESID 6 (L): -0.840 -0.016 0.355 -55.703 -0.490 0.139 RESID 7 (F): 4.038 0.340 1.839 -0.409 -1.925 0.226 RESID 8 (S): -2.428 0.449 0.330 1.714 -0.307 -0.064 RESID 9 (Y): -0.130 -0.465 -1.152 1.887 0.432 0.047 RESID 10 (Q): -1.046 0.322 0.782 -0.231 0.457 0.588 RESID 11 (A): -0.446 -0.248 0.955 1.083 -0.728 0.260 RESID 12 (L): 0.933 -0.156 -1.607 -1.659 1.251 0.173 RESID 13 (Y): -1.954 0.104 -0.952 -1.895 0.061 -0.542 RESID 14 (S): -2.326 -0.290 0.219 0.925 0.406 -0.102 RESID 15 (Y): -3.691 0.205 -0.401 1.918 0.797 0.090 RESID 16 (I): 1.285 0.165 ----- 0.446 0.883 -0.254 RESID 17 (P): ----- -0.088 0.700 0.555 1.763 ----- RESID 18 (Q): -0.227 0.146 0.021 -1.181 1.451 0.071 RESID 19 (N): -1.624 -0.096 1.566 0.303 1.170 -0.014 RESID 20 (D): 1.912 0.123 -0.427 1.152 -0.116 -0.041 RESID 21 (D): -1.001 0.230 0.499 -0.491 -0.579 0.104 RESID 22 (E): 1.162 0.270 -0.407 -0.302 0.926 -0.081 RESID 23 (L): 2.472 -0.239 -1.883 -0.072 1.580 0.245 RESID 24 (E): -2.707 0.255 0.870 -0.008 0.024 -0.219 RESID 25 (L): -0.226 -0.043 -0.074 -0.345 2.126 0.800 RESID 26 (R): 3.415 0.190 0.214 -54.380 -1.300 0.089 RESID 27 (D): -2.699 -0.715 -1.045 0.084 0.009 -0.586 RESID 28 (G): -1.971 ----- 0.772 0.343 ----- 0.189 RESID 29 (D): 0.619 -0.207 0.402 -54.505 -1.080 0.214 RESID 30 (I): -0.397 0.038 0.319 -0.426 -2.075 0.084 RESID 31 (V): -0.109 0.046 -0.145 -0.962 0.485 0.099 RESID 32 (D): -3.122 0.374 0.603 -0.226 0.410 0.269 RESID 33 (V): 2.138 -0.473 0.312 2.978 0.010 1.130 RESID 34 (M): 0.504 -0.141 -0.972 -0.431 1.276 0.215 RESID 35 (E): -2.858 -0.092 -1.066 0.580 0.267 -0.094 RESID 36 (K): -0.354 -0.251 -0.209 0.295 -1.279 0.082 RESID 37 (C): -2.351 0.033 0.241 -0.093 -0.094 -0.055 RESID 38 (D): -1.049 0.127 0.262 0.423 0.281 -0.052 RESID 39 (D): -1.575 0.232 0.794 -0.327 -1.011 0.264 RESID 40 (G): 0.840 ----- 1.548 0.949 ----- 0.312 RESID 41 (W): 1.080 0.216 -0.545 2.268 -2.163 1.396 RESID 42 (F): 3.436 0.574 1.214 -2.970 -0.551 -0.086 RESID 43 (V): -0.595 -0.370 1.236 -0.563 0.779 -0.429 RESID 44 (G): -2.090 ----- -2.814 1.780 ----- -0.374 RESID 45 (T): -2.097 0.102 1.999 -0.393 -1.220 0.145 RESID 46 (S): 1.571 0.108 2.118 -0.899 -0.353 -0.123 RESID 47 (R): -0.207 0.166 0.211 0.862 -0.337 0.181 RESID 48 (R): 2.428 0.018 0.215 1.024 0.015 0.795 RESID 49 (T): -5.871 -0.020 2.097 -0.241 0.913 0.135 RESID 50 (K): -3.507 -0.065 0.592 0.629 -0.687 0.217 RESID 51 (Q): 2.830 -0.135 -1.260 1.284 -1.053 -0.142 RESID 52 (F): -0.216 0.127 1.114 -0.821 0.717 -0.109 RESID 53 (G): -1.638 ----- -0.944 0.361 ----- 0.280 RESID 54 (T): -4.201 0.536 0.150 -1.393 1.252 0.328 RESID 55 (F): -2.522 -0.528 ----- 1.227 -3.633 -1.171 RESID 56 (P): ----- -1.447 1.378 -0.786 0.013 ----- RESID 57 (G): 0.823 ----- -0.710 -0.097 ----- -0.418 RESID 58 (N): -3.807 -0.047 0.942 0.212 -2.611 -0.143 RESID 59 (Y): 2.025 -0.459 0.996 3.056 -0.491 0.026 RESID 60 (V): -4.666 0.142 -0.502 -0.670 -0.057 0.178 RESID 61 (K): -1.743 0.451 ----- 0.217 1.769 -0.087 RESID 62 (P): ----- -1.241 -0.253 -0.354 0.325 ----- RESID 63 (L): -3.255 -0.368 -0.436 0.469 -0.720 -0.314 RESID 64 (Y): 2.415 -0.035 -0.910 -57.689 -0.790 -0.020 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 60 Average Difference: 0.457 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 58 Average Difference: 0.040 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 58 Average Difference: -0.149 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 16.073 ppm Count: 63 Average Difference: 4.333 +/- 15.603 ppm DATA CS_STAT_INFO CB RMS: 9.143 ppm Count: 58 Average Difference: 1.223 +/- 9.140 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 60 Average Difference: -0.071 +/- 0.390 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 116.028 -0.926 RESID 2 (T): HA 4.421 4.421 4.536 -0.115 RESID 2 (T): C 174.670 174.670 173.827 0.843 RESID 2 (T): CA 0.000 0.000 60.854 -60.854 RESID 2 (T): CB 0.000 0.000 69.882 -69.882 RESID 2 (T): H 8.299 8.299 8.225 0.074 RESID 3 (S): N 117.894 117.894 118.481 -0.587 RESID 3 (S): HA 4.437 4.437 4.273 0.164 RESID 3 (S): CA 58.631 58.631 59.055 -0.424 RESID 3 (S): CB 63.886 63.886 63.519 0.367 RESID 3 (S): H 8.364 8.364 8.644 -0.280 RESID 4 (Q): N 122.020 122.020 125.077 -3.057 RESID 4 (Q): HA 4.338 4.338 4.419 -0.081 RESID 4 (Q): CA 56.038 56.038 56.343 -0.305 RESID 4 (Q): CB 29.636 29.636 30.030 -0.394 RESID 4 (Q): H 8.403 8.403 8.222 0.181 RESID 5 (D): N 121.296 121.296 119.958 1.338 RESID 5 (D): HA 4.568 4.568 4.927 -0.359 RESID 5 (D): C 175.558 175.558 175.555 0.003 RESID 5 (D): CA 54.664 54.664 53.541 1.123 RESID 5 (D): CB 41.320 41.320 40.920 0.400 RESID 5 (D): H 8.268 8.268 8.370 -0.102 RESID 6 (L): N 121.230 121.230 122.369 -1.139 RESID 6 (L): HA 4.316 4.316 4.352 -0.036 RESID 6 (L): C 176.489 176.489 176.086 0.403 RESID 6 (L): CA 0.000 0.000 55.594 -55.594 RESID 6 (L): CB 42.830 42.830 43.446 -0.616 RESID 6 (L): H 7.833 7.833 8.429 -0.596 RESID 7 (F): N 119.516 119.516 117.476 2.040 RESID 7 (F): HA 4.897 4.897 4.990 -0.093 RESID 7 (F): C 175.228 175.228 173.038 2.190 RESID 7 (F): CA 57.049 57.049 57.183 -0.134 RESID 7 (F): CB 40.687 40.687 41.497 -0.810 RESID 7 (F): H 8.285 8.285 8.190 0.095 RESID 8 (S): N 117.412 117.412 120.832 -3.420 RESID 8 (S): HA 5.364 5.364 5.233 0.131 RESID 8 (S): C 173.206 173.206 172.686 0.520 RESID 8 (S): CA 58.572 58.572 55.771 2.801 RESID 8 (S): CB 64.695 64.695 65.480 -0.785 RESID 8 (S): H 8.256 8.256 8.154 0.102 RESID 9 (Y): N 123.596 123.596 123.012 0.584 RESID 9 (Y): HA 5.079 5.079 5.293 -0.214 RESID 9 (Y): C 173.446 173.446 174.491 -1.045 RESID 9 (Y): CA 56.844 56.844 55.251 1.593 RESID 9 (Y): CB 42.746 42.746 42.285 0.461 RESID 9 (Y): H 9.285 9.285 9.202 0.083 RESID 10 (Q): N 120.038 120.038 120.649 -0.611 RESID 10 (Q): HA 5.486 5.486 5.137 0.349 RESID 10 (Q): C 175.648 175.648 174.932 0.716 RESID 10 (Q): CA 53.377 53.377 53.635 -0.258 RESID 10 (Q): CB 33.081 33.081 32.767 0.314 RESID 10 (Q): H 9.509 9.509 8.808 0.701 RESID 11 (A): N 128.248 128.248 128.773 -0.525 RESID 11 (A): HA 4.722 4.722 4.676 0.046 RESID 11 (A): C 178.266 178.266 177.092 1.174 RESID 11 (A): CA 52.723 52.723 52.271 0.452 RESID 11 (A): CB 19.046 19.046 19.730 -0.683 RESID 11 (A): H 9.584 9.584 9.349 0.235 RESID 12 (L): N 126.548 126.548 124.127 2.421 RESID 12 (L): HA 4.064 4.064 4.059 0.005 RESID 12 (L): C 175.182 175.182 176.493 -1.311 RESID 12 (L): CA 55.373 55.373 56.124 -0.751 RESID 12 (L): CB 43.758 43.758 42.675 1.083 RESID 12 (L): H 9.298 9.298 8.814 0.484 RESID 13 (Y): N 112.997 112.997 115.810 -2.813 RESID 13 (Y): HA 4.814 4.814 4.750 0.064 RESID 13 (Y): C 173.882 173.882 173.993 -0.111 RESID 13 (Y): CA 53.835 53.835 56.031 -2.196 RESID 13 (Y): CB 42.324 42.324 41.341 0.983 RESID 13 (Y): H 7.115 7.115 7.440 -0.325 RESID 14 (S): N 113.679 113.679 116.330 -2.651 RESID 14 (S): HA 4.424 4.424 4.650 -0.226 RESID 14 (S): C 173.315 173.315 172.906 0.409 RESID 14 (S): CA 58.675 58.675 58.306 0.368 RESID 14 (S): CB 63.973 63.973 63.703 0.270 RESID 14 (S): H 8.367 8.367 8.458 -0.091 RESID 15 (Y): N 123.628 123.628 128.253 -4.625 RESID 15 (Y): HA 4.682 4.682 4.488 0.194 RESID 15 (Y): C 173.334 173.334 173.503 -0.169 RESID 15 (Y): CA 58.746 58.746 56.864 1.882 RESID 15 (Y): CB 42.071 42.071 41.146 0.925 RESID 15 (Y): H 9.012 9.012 8.996 0.016 RESID 16 (I): N 129.105 129.105 128.416 0.689 RESID 16 (I): HA 4.369 4.369 4.178 0.191 RESID 16 (I): CA 56.482 56.482 56.756 -0.274 RESID 16 (I): CB 37.995 37.995 36.606 1.389 RESID 16 (I): H 7.493 7.493 7.984 -0.491 RESID 17 (P): HA 4.447 4.447 4.511 -0.064 RESID 17 (P): C 177.502 177.502 176.115 1.387 RESID 17 (P): CA 63.106 63.106 63.151 -0.045 RESID 17 (P): CB 34.053 34.053 32.343 1.710 RESID 18 (Q): N 120.769 120.769 119.456 1.313 RESID 18 (Q): HA 4.284 4.284 4.403 -0.119 RESID 18 (Q): C 175.436 175.436 175.760 -0.324 RESID 18 (Q): CA 55.065 55.065 55.636 -0.571 RESID 18 (Q): CB 30.401 30.401 29.968 0.433 RESID 18 (Q): H 9.296 9.296 8.861 0.435 RESID 19 (N): N 113.052 113.052 118.797 -5.745 RESID 19 (N): HA 4.787 4.787 4.962 -0.175 RESID 19 (N): C 175.773 175.773 175.193 0.580 RESID 19 (N): CA 52.239 52.239 52.654 -0.415 RESID 19 (N): CB 41.637 41.637 40.813 0.824 RESID 19 (N): H 7.493 7.493 8.273 -0.780 RESID 20 (D): N 118.402 118.402 119.900 -1.498 RESID 20 (D): HA 4.554 4.554 4.603 -0.049 RESID 20 (D): C 176.051 176.051 176.156 -0.105 RESID 20 (D): CA 56.688 56.688 55.789 0.899 RESID 20 (D): CB 40.775 40.775 41.136 -0.361 RESID 20 (D): H 8.682 8.682 8.801 -0.119 RESID 21 (D): N 116.989 116.989 117.270 -0.281 RESID 21 (D): HA 4.808 4.808 4.668 0.140 RESID 21 (D): C 176.439 176.439 175.467 0.972 RESID 21 (D): CA 54.362 54.362 53.912 0.450 RESID 21 (D): CB 40.707 40.707 41.367 -0.660 RESID 21 (D): H 8.576 8.576 8.320 0.256 RESID 22 (E): N 119.572 119.572 119.301 0.271 RESID 22 (E): HA 5.290 5.290 5.136 0.154 RESID 22 (E): C 175.427 175.427 175.771 -0.344 RESID 22 (E): CA 55.243 55.243 55.411 -0.168 RESID 22 (E): CB 32.529 32.529 31.730 0.799 RESID 22 (E): H 7.529 7.529 7.439 0.090 RESID 23 (L): N 124.349 124.349 121.767 2.582 RESID 23 (L): HA 4.355 4.355 4.674 -0.319 RESID 23 (L): C 173.919 173.919 175.991 -2.072 RESID 23 (L): CA 53.322 53.322 53.153 0.169 RESID 23 (L): CB 45.768 45.768 44.492 1.276 RESID 23 (L): H 8.799 8.799 8.447 0.352 RESID 24 (E): N 122.615 122.615 123.846 -1.231 RESID 24 (E): HA 4.551 4.551 4.286 0.265 RESID 24 (E): C 176.413 176.413 175.796 0.617 RESID 24 (E): CA 56.379 56.379 56.487 -0.108 RESID 24 (E): CB 29.971 29.971 29.691 0.280 RESID 24 (E): H 8.078 8.078 8.497 -0.419 RESID 25 (L): N 125.666 125.666 126.733 -1.067 RESID 25 (L): HA 4.637 4.637 4.584 0.053 RESID 25 (L): C 176.236 176.236 176.288 -0.052 RESID 25 (L): CA 53.699 53.699 54.550 -0.851 RESID 25 (L): CB 45.305 45.305 42.922 2.383 RESID 25 (L): H 8.697 8.697 8.080 0.617 RESID 26 (R): N 124.689 124.689 121.505 3.184 RESID 26 (R): HA 4.750 4.750 4.647 0.103 RESID 26 (R): C 174.830 174.830 174.749 0.081 RESID 26 (R): CA 0.000 0.000 54.184 -54.184 RESID 26 (R): CB 32.685 32.685 33.727 -1.042 RESID 26 (R): H 8.695 8.695 8.695 -0.000 RESID 27 (D): N 121.139 121.139 123.163 -2.024 RESID 27 (D): HA 3.495 3.495 4.285 -0.790 RESID 27 (D): C 176.106 176.106 176.934 -0.828 RESID 27 (D): CA 56.136 56.136 56.494 -0.358 RESID 27 (D): CB 40.327 40.327 40.404 -0.077 RESID 27 (D): H 8.218 8.218 8.635 -0.417 RESID 28 (G): N 113.430 113.430 114.210 -0.780 RESID 28 (G): C 174.968 174.968 174.109 0.859 RESID 28 (G): CA 45.033 45.033 44.858 0.175 RESID 28 (G): H 8.563 8.563 8.058 0.505 RESID 29 (D): N 122.391 122.391 121.899 0.492 RESID 29 (D): HA 4.510 4.510 4.711 -0.201 RESID 29 (D): C 175.229 175.229 175.147 0.082 RESID 29 (D): CA 0.000 0.000 53.849 -53.849 RESID 29 (D): CB 41.609 41.609 42.603 -0.994 RESID 29 (D): H 8.469 8.469 8.235 0.234 RESID 30 (I): N 121.551 121.551 122.246 -0.695 RESID 30 (I): HA 5.027 5.027 4.801 0.226 RESID 30 (I): C 175.466 175.466 175.134 0.332 RESID 30 (I): CA 60.038 60.038 60.701 -0.663 RESID 30 (I): CB 38.343 38.343 39.996 -1.653 RESID 30 (I): H 8.630 8.630 8.387 0.243 RESID 31 (V): N 126.077 126.077 126.290 -0.213 RESID 31 (V): HA 4.861 4.861 4.865 -0.004 RESID 31 (V): C 174.298 174.298 174.081 0.217 RESID 31 (V): CA 59.348 59.348 60.325 -0.977 RESID 31 (V): CB 35.556 35.556 34.981 0.575 RESID 31 (V): H 9.325 9.325 9.172 0.153 RESID 32 (D): N 125.845 125.845 128.108 -2.263 RESID 32 (D): HA 5.399 5.399 5.008 0.391 RESID 32 (D): C 175.878 175.878 175.094 0.784 RESID 32 (D): CA 54.058 54.058 53.629 0.429 RESID 32 (D): CB 42.186 42.186 42.686 -0.500 RESID 32 (D): H 8.648 8.648 8.255 0.393 RESID 33 (V): N 127.691 127.691 127.639 0.052 RESID 33 (V): HA 4.225 4.225 4.807 -0.582 RESID 33 (V): C 174.990 174.990 175.493 -0.503 RESID 33 (V): CA 64.187 64.187 60.647 3.540 RESID 33 (V): CB 33.269 33.269 33.401 -0.132 RESID 33 (V): H 9.417 9.417 8.811 0.606 RESID 34 (M): N 126.727 126.727 126.905 -0.178 RESID 34 (M): HA 4.676 4.676 4.689 -0.013 RESID 34 (M): C 175.448 175.448 175.978 -0.530 RESID 34 (M): CA 56.116 56.116 57.219 -1.103 RESID 34 (M): CB 35.470 35.470 33.833 1.637 RESID 34 (M): H 9.372 9.372 9.069 0.303 RESID 35 (E): N 118.079 118.079 121.013 -2.934 RESID 35 (E): HA 4.521 4.521 4.600 -0.079 RESID 35 (E): C 173.316 173.316 174.557 -1.241 RESID 35 (E): CA 55.788 55.788 55.197 0.591 RESID 35 (E): CB 33.524 33.524 32.777 0.747 RESID 35 (E): H 7.739 7.739 7.794 -0.055 RESID 36 (K): N 124.081 124.081 127.083 -3.002 RESID 36 (K): HA 4.430 4.430 4.508 -0.078 RESID 36 (K): C 175.797 175.797 176.119 -0.322 RESID 36 (K): CA 55.560 55.560 55.699 -0.139 RESID 36 (K): CB 32.974 32.974 32.665 0.309 RESID 36 (K): H 8.577 8.577 8.575 0.002 RESID 37 (C): N 122.585 122.585 124.554 -1.969 RESID 37 (C): HA 4.599 4.599 4.361 0.238 RESID 37 (C): C 176.540 176.540 175.668 0.872 RESID 37 (C): CA 58.542 58.542 59.175 -0.633 RESID 37 (C): CB 29.399 29.399 28.128 1.270 RESID 37 (C): H 8.675 8.675 8.681 -0.006 RESID 38 (D): N 123.650 123.650 119.668 3.982 RESID 38 (D): HA 4.435 4.435 4.430 0.005 RESID 38 (D): C 176.151 176.151 176.987 -0.836 RESID 38 (D): CA 56.722 56.722 56.169 0.553 RESID 38 (D): CB 40.498 40.498 41.302 -0.804 RESID 38 (D): H 9.039 9.039 8.619 0.420 RESID 39 (D): N 117.104 117.104 116.680 0.424 RESID 39 (D): HA 4.558 4.558 4.352 0.206 RESID 39 (D): C 177.152 177.152 176.439 0.713 RESID 39 (D): CA 53.457 53.457 53.831 -0.374 RESID 39 (D): CB 40.102 40.102 40.498 -0.396 RESID 39 (D): H 8.029 8.029 8.182 -0.153 RESID 40 (G): N 106.440 106.440 105.864 0.576 RESID 40 (G): C 174.808 174.808 173.281 1.527 RESID 40 (G): CA 45.336 45.336 44.079 1.257 RESID 40 (G): H 8.068 8.068 7.496 0.572 RESID 41 (W): N 122.773 122.773 121.675 1.098 RESID 41 (W): HA 4.315 4.315 3.987 0.328 RESID 41 (W): C 174.465 174.465 175.043 -0.578 RESID 41 (W): CA 58.274 58.274 56.637 1.637 RESID 41 (W): CB 27.994 27.994 29.828 -1.834 RESID 41 (W): H 8.081 8.081 7.221 0.860 RESID 42 (F): N 120.693 120.693 116.625 4.068 RESID 42 (F): HA 5.341 5.341 4.776 0.565 RESID 42 (F): C 175.553 175.553 174.417 1.136 RESID 42 (F): CA 52.264 52.264 55.393 -3.129 RESID 42 (F): CB 41.401 41.401 41.998 -0.597 RESID 42 (F): H 8.665 8.665 8.730 -0.065 RESID 43 (V): N 119.702 119.702 120.441 -0.739 RESID 43 (V): HA 4.656 4.656 4.995 -0.339 RESID 43 (V): C 176.743 176.743 175.411 1.332 RESID 43 (V): CA 60.952 60.952 61.545 -0.593 RESID 43 (V): CB 34.578 34.578 33.718 0.860 RESID 43 (V): H 8.644 8.644 9.081 -0.437 RESID 44 (G): N 113.197 113.197 115.304 -2.107 RESID 44 (G): C 169.281 169.281 172.129 -2.848 RESID 44 (G): CA 46.949 46.949 45.138 1.811 RESID 44 (G): H 8.932 8.932 9.318 -0.386 RESID 45 (T): N 112.783 112.783 114.846 -2.063 RESID 45 (T): HA 5.559 5.559 5.504 0.055 RESID 45 (T): C 175.202 175.202 173.284 1.918 RESID 45 (T): CA 60.470 60.470 60.876 -0.405 RESID 45 (T): CB 71.148 71.148 72.260 -1.112 RESID 45 (T): H 8.501 8.501 8.434 0.067 RESID 46 (S): N 120.544 120.544 119.198 1.346 RESID 46 (S): HA 4.544 4.544 4.446 0.098 RESID 46 (S): C 176.997 176.997 174.772 2.225 RESID 46 (S): CA 56.959 56.959 57.669 -0.710 RESID 46 (S): CB 63.941 63.941 64.263 -0.322 RESID 46 (S): H 8.637 8.637 8.839 -0.202 RESID 47 (R): N 129.066 129.066 129.042 0.024 RESID 47 (R): HA 4.266 4.266 4.113 0.153 RESID 47 (R): C 177.356 177.356 177.090 0.266 RESID 47 (R): CA 59.508 59.508 58.436 1.072 RESID 47 (R): CB 30.116 30.116 30.480 -0.364 RESID 47 (R): H 9.086 9.086 9.034 0.052 RESID 48 (R): N 118.892 118.892 116.655 2.237 RESID 48 (R): HA 4.273 4.273 4.230 0.043 RESID 48 (R): C 177.895 177.895 177.687 0.208 RESID 48 (R): CA 59.240 59.240 58.373 0.867 RESID 48 (R): CB 30.911 30.911 30.777 0.134 RESID 48 (R): H 8.533 8.533 7.932 0.601 RESID 49 (T): N 105.127 105.127 110.112 -4.985 RESID 49 (T): HA 4.375 4.375 4.387 -0.012 RESID 49 (T): C 176.037 176.037 173.979 2.058 RESID 49 (T): CA 61.513 61.513 61.928 -0.415 RESID 49 (T): CB 70.686 70.686 69.981 0.705 RESID 49 (T): H 7.809 7.809 7.761 0.048 RESID 50 (K): N 115.682 115.682 119.228 -3.546 RESID 50 (K): HA 4.096 4.096 4.184 -0.088 RESID 50 (K): C 175.503 175.503 174.886 0.617 RESID 50 (K): CA 57.925 57.925 57.197 0.728 RESID 50 (K): CB 29.210 29.210 29.720 -0.510 RESID 50 (K): H 8.037 8.037 7.906 0.131 RESID 51 (Q): N 118.240 118.240 115.542 2.698 RESID 51 (Q): HA 4.445 4.445 4.634 -0.189 RESID 51 (Q): C 173.051 173.051 174.073 -1.022 RESID 51 (Q): CA 55.634 55.634 54.199 1.435 RESID 51 (Q): CB 29.853 29.853 31.184 -1.331 RESID 51 (Q): H 7.763 7.763 7.945 -0.182 RESID 52 (F): N 122.141 122.141 122.315 -0.174 RESID 52 (F): HA 5.695 5.695 5.608 0.087 RESID 52 (F): C 175.869 175.869 175.313 0.556 RESID 52 (F): CA 55.531 55.531 56.570 -1.039 RESID 52 (F): CB 43.175 43.175 42.188 0.987 RESID 52 (F): H 8.566 8.566 8.753 -0.187 RESID 53 (G): N 112.949 112.949 115.360 -2.411 RESID 53 (G): C 170.867 170.867 171.930 -1.063 RESID 53 (G): CA 45.757 45.757 45.412 0.345 RESID 53 (G): H 8.561 8.561 8.344 0.217 RESID 54 (T): N 112.887 112.887 116.988 -4.101 RESID 54 (T): HA 5.973 5.973 5.380 0.593 RESID 54 (T): C 173.257 173.257 173.298 -0.041 RESID 54 (T): CA 58.605 58.605 60.187 -1.582 RESID 54 (T): CB 71.662 71.662 70.315 1.347 RESID 54 (T): H 8.493 8.493 8.429 0.064 RESID 55 (F): N 120.587 120.587 124.070 -3.483 RESID 55 (F): HA 4.642 4.642 5.186 -0.544 RESID 55 (F): CA 55.409 55.409 53.981 1.428 RESID 55 (F): CB 36.711 36.711 40.250 -3.539 RESID 55 (F): H 8.254 8.254 9.477 -1.223 RESID 56 (P): HA 2.804 2.804 4.025 -1.221 RESID 56 (P): C 178.203 178.203 176.921 1.282 RESID 56 (P): CA 62.073 62.073 62.806 -0.733 RESID 56 (P): CB 30.616 30.616 30.701 -0.085 RESID 57 (G): N 112.103 112.103 111.224 0.879 RESID 57 (G): C 174.153 174.153 174.118 0.035 RESID 57 (G): CA 45.295 45.295 45.107 0.188 RESID 57 (G): H 7.812 7.812 8.404 -0.592 RESID 58 (N): N 113.060 113.060 116.571 -3.511 RESID 58 (N): HA 4.602 4.602 4.541 0.061 RESID 58 (N): C 175.621 175.621 175.410 0.211 RESID 58 (N): CA 53.590 53.590 53.468 0.122 RESID 58 (N): CB 36.235 36.235 39.265 -3.030 RESID 58 (N): H 8.024 8.024 7.281 0.743 RESID 59 (Y): N 118.964 118.964 117.089 1.875 RESID 59 (Y): HA 4.477 4.477 4.840 -0.363 RESID 59 (Y): C 175.251 175.251 174.521 0.730 RESID 59 (Y): CA 59.528 59.528 56.477 3.051 RESID 59 (Y): CB 38.319 38.319 38.860 -0.541 RESID 59 (Y): H 7.782 7.782 7.701 0.081 RESID 60 (V): N 108.904 108.904 112.579 -3.675 RESID 60 (V): HA 5.509 5.509 5.005 0.504 RESID 60 (V): C 173.950 173.950 174.356 -0.406 RESID 60 (V): CA 58.301 58.301 58.928 -0.627 RESID 60 (V): CB 36.827 36.827 37.000 -0.173 RESID 60 (V): H 7.512 7.512 7.270 0.242 RESID 61 (K): N 118.497 118.497 120.167 -1.670 RESID 61 (K): HA 5.267 5.267 4.844 0.423 RESID 61 (K): CA 52.637 52.637 52.527 0.110 RESID 61 (K): CB 34.793 34.793 32.787 2.006 RESID 61 (K): H 8.980 8.980 9.005 -0.025 RESID 62 (P): HA 3.619 3.619 4.811 -1.192 RESID 62 (P): C 176.069 176.069 176.421 -0.352 RESID 62 (P): CA 63.271 63.271 63.712 -0.442 RESID 62 (P): CB 31.976 31.976 31.860 0.116 RESID 63 (L): N 122.887 122.887 126.702 -3.815 RESID 63 (L): HA 4.240 4.240 4.517 -0.277 RESID 63 (L): C 176.177 176.177 177.585 -1.408 RESID 63 (L): CA 54.882 54.882 54.208 0.674 RESID 63 (L): CB 42.964 42.964 42.868 0.096 RESID 63 (L): H 7.961 7.961 8.479 -0.518 RESID 64 (Y): N 120.687 120.687 118.528 2.159 RESID 64 (Y): HA 4.552 4.552 4.352 0.200 RESID 64 (Y): C 175.025 175.025 176.662 -1.637 RESID 64 (Y): CA 0.000 0.000 59.566 -59.566 RESID 64 (Y): CB 38.767 38.767 38.439 0.328 RESID 64 (Y): H 8.085 8.085 8.496 -0.411 N HA C CA CB H RESID 3 (S): -0.587 0.164 ----- -0.424 0.367 -0.280 RESID 4 (Q): -3.057 -0.081 ----- -0.305 -0.394 0.181 RESID 5 (D): 1.338 -0.359 0.003 1.123 0.400 -0.102 RESID 6 (L): -1.139 -0.036 0.403 -55.594 -0.616 -0.596 RESID 7 (F): 2.040 -0.093 2.190 -0.134 -0.810 0.095 RESID 8 (S): -3.420 0.131 0.520 2.801 -0.785 0.102 RESID 9 (Y): 0.584 -0.214 -1.045 1.593 0.461 0.083 RESID 10 (Q): -0.611 0.349 0.716 -0.258 0.314 0.701 RESID 11 (A): -0.525 0.046 1.174 0.452 -0.683 0.235 RESID 12 (L): 2.421 0.005 -1.311 -0.751 1.083 0.484 RESID 13 (Y): -2.813 0.064 -0.111 -2.196 0.983 -0.325 RESID 14 (S): -2.651 -0.226 0.409 0.368 0.270 -0.091 RESID 15 (Y): -4.625 0.194 -0.169 1.882 0.925 0.016 RESID 16 (I): 0.689 0.191 ----- -0.274 1.389 -0.491 RESID 17 (P): ----- -0.064 1.387 -0.045 1.710 ----- RESID 18 (Q): 1.313 -0.119 -0.324 -0.571 0.433 0.435 RESID 19 (N): -5.745 -0.175 0.580 -0.415 0.824 -0.780 RESID 20 (D): -1.498 -0.049 -0.105 0.899 -0.361 -0.119 RESID 21 (D): -0.281 0.140 0.972 0.450 -0.660 0.256 RESID 22 (E): 0.271 0.154 -0.344 -0.168 0.799 0.090 RESID 23 (L): 2.582 -0.319 -2.072 0.169 1.276 0.352 RESID 24 (E): -1.231 0.265 0.617 -0.108 0.280 -0.419 RESID 25 (L): -1.067 0.053 -0.052 -0.851 2.383 0.617 RESID 26 (R): 3.184 0.103 0.081 -54.184 -1.042 -0.000 RESID 27 (D): -2.024 -0.790 -0.828 -0.358 -0.077 -0.417 RESID 28 (G): -0.780 ----- 0.859 0.175 ----- 0.505 RESID 29 (D): 0.492 -0.201 0.082 -53.849 -0.994 0.234 RESID 30 (I): -0.695 0.226 0.332 -0.663 -1.653 0.243 RESID 31 (V): -0.213 -0.004 0.217 -0.977 0.575 0.153 RESID 32 (D): -2.263 0.391 0.784 0.429 -0.500 0.393 RESID 33 (V): 0.052 -0.582 -0.503 3.540 -0.132 0.606 RESID 34 (M): -0.178 -0.013 -0.530 -1.103 1.637 0.303 RESID 35 (E): -2.934 -0.079 -1.241 0.591 0.747 -0.055 RESID 36 (K): -3.002 -0.078 -0.322 -0.139 0.309 0.002 RESID 37 (C): -1.969 0.238 0.872 -0.633 1.270 -0.006 RESID 38 (D): 3.982 0.005 -0.836 0.553 -0.804 0.420 RESID 39 (D): 0.424 0.206 0.713 -0.374 -0.396 -0.153 RESID 40 (G): 0.576 ----- 1.527 1.257 ----- 0.572 RESID 41 (W): 1.098 0.328 -0.578 1.637 -1.834 0.860 RESID 42 (F): 4.068 0.565 1.136 -3.129 -0.597 -0.065 RESID 43 (V): -0.739 -0.339 1.332 -0.593 0.860 -0.437 RESID 44 (G): -2.107 ----- -2.848 1.811 ----- -0.386 RESID 45 (T): -2.063 0.055 1.918 -0.405 -1.112 0.067 RESID 46 (S): 1.346 0.098 2.225 -0.710 -0.322 -0.202 RESID 47 (R): 0.024 0.153 0.266 1.072 -0.364 0.052 RESID 48 (R): 2.237 0.043 0.208 0.867 0.134 0.601 RESID 49 (T): -4.985 -0.012 2.058 -0.415 0.705 0.048 RESID 50 (K): -3.546 -0.088 0.617 0.728 -0.510 0.131 RESID 51 (Q): 2.698 -0.189 -1.022 1.435 -1.331 -0.182 RESID 52 (F): -0.174 0.087 0.556 -1.039 0.987 -0.187 RESID 53 (G): -2.411 ----- -1.063 0.345 ----- 0.217 RESID 54 (T): -4.101 0.593 -0.041 -1.582 1.347 0.064 RESID 55 (F): -3.483 -0.544 ----- 1.428 -3.539 -1.223 RESID 56 (P): ----- -1.221 1.282 -0.733 -0.085 ----- RESID 57 (G): 0.879 ----- 0.035 0.188 ----- -0.592 RESID 58 (N): -3.511 0.061 0.211 0.122 -3.030 0.743 RESID 59 (Y): 1.875 -0.363 0.730 3.051 -0.541 0.081 RESID 60 (V): -3.675 0.504 -0.406 -0.627 -0.173 0.242 RESID 61 (K): -1.670 0.423 ----- 0.110 2.006 -0.025 RESID 62 (P): ----- -1.192 -0.352 -0.442 0.116 ----- RESID 63 (L): -3.815 -0.277 -1.408 0.674 0.096 -0.518 RESID 64 (Y): 2.159 0.200 -1.637 -59.566 0.328 -0.411 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 60 Average Difference: 0.736 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 58 Average Difference: 0.031 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 58 Average Difference: -0.150 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 16.064 ppm Count: 63 Average Difference: 4.361 +/- 15.585 ppm DATA CS_STAT_INFO CB RMS: 9.240 ppm Count: 58 Average Difference: 1.176 +/- 9.245 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 60 Average Difference: -0.037 +/- 0.399 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 116.295 -1.193 RESID 2 (T): HA 4.421 4.421 4.628 -0.207 RESID 2 (T): C 174.670 174.670 174.161 0.509 RESID 2 (T): CA 0.000 0.000 60.371 -60.371 RESID 2 (T): CB 0.000 0.000 69.638 -69.638 RESID 2 (T): H 8.299 8.299 8.318 -0.019 RESID 3 (S): N 117.894 117.894 118.459 -0.565 RESID 3 (S): HA 4.437 4.437 4.588 -0.151 RESID 3 (S): CA 58.631 58.631 58.816 -0.185 RESID 3 (S): CB 63.886 63.886 61.550 2.337 RESID 3 (S): H 8.364 8.364 8.578 -0.214 RESID 4 (Q): N 122.020 122.020 121.309 0.711 RESID 4 (Q): HA 4.338 4.338 4.517 -0.179 RESID 4 (Q): CA 56.038 56.038 56.118 -0.080 RESID 4 (Q): CB 29.636 29.636 29.050 0.586 RESID 4 (Q): H 8.403 8.403 7.857 0.546 RESID 5 (D): N 121.296 121.296 120.204 1.092 RESID 5 (D): HA 4.568 4.568 4.725 -0.157 RESID 5 (D): C 175.558 175.558 177.114 -1.556 RESID 5 (D): CA 54.664 54.664 54.672 -0.008 RESID 5 (D): CB 41.320 41.320 40.039 1.281 RESID 5 (D): H 8.268 8.268 8.457 -0.189 RESID 6 (L): N 121.230 121.230 121.370 -0.140 RESID 6 (L): HA 4.316 4.316 4.184 0.132 RESID 6 (L): C 176.489 176.489 176.348 0.141 RESID 6 (L): CA 0.000 0.000 56.924 -56.924 RESID 6 (L): CB 42.830 42.830 42.354 0.476 RESID 6 (L): H 7.833 7.833 7.888 -0.055 RESID 7 (F): N 119.516 119.516 113.966 5.550 RESID 7 (F): HA 4.897 4.897 4.485 0.412 RESID 7 (F): C 175.228 175.228 173.142 2.086 RESID 7 (F): CA 57.049 57.049 57.090 -0.041 RESID 7 (F): CB 40.687 40.687 41.706 -1.019 RESID 7 (F): H 8.285 8.285 7.822 0.463 RESID 8 (S): N 117.412 117.412 120.409 -2.997 RESID 8 (S): HA 5.364 5.364 4.825 0.538 RESID 8 (S): C 173.206 173.206 172.682 0.524 RESID 8 (S): CA 58.572 58.572 56.793 1.779 RESID 8 (S): CB 64.695 64.695 65.020 -0.325 RESID 8 (S): H 8.256 8.256 8.607 -0.351 RESID 9 (Y): N 123.596 123.596 123.282 0.314 RESID 9 (Y): HA 5.079 5.079 5.449 -0.370 RESID 9 (Y): C 173.446 173.446 174.498 -1.052 RESID 9 (Y): CA 56.844 56.844 55.005 1.839 RESID 9 (Y): CB 42.746 42.746 42.202 0.544 RESID 9 (Y): H 9.285 9.285 9.078 0.207 RESID 10 (Q): N 120.038 120.038 120.732 -0.694 RESID 10 (Q): HA 5.486 5.486 4.984 0.502 RESID 10 (Q): C 175.648 175.648 174.820 0.828 RESID 10 (Q): CA 53.377 53.377 53.655 -0.278 RESID 10 (Q): CB 33.081 33.081 32.643 0.438 RESID 10 (Q): H 9.509 9.509 8.746 0.763 RESID 11 (A): N 128.248 128.248 129.258 -1.010 RESID 11 (A): HA 4.722 4.722 4.644 0.078 RESID 11 (A): C 178.266 178.266 177.490 0.776 RESID 11 (A): CA 52.723 52.723 52.124 0.599 RESID 11 (A): CB 19.046 19.046 19.395 -0.349 RESID 11 (A): H 9.584 9.584 9.203 0.381 RESID 12 (L): N 126.548 126.548 127.402 -0.854 RESID 12 (L): HA 4.064 4.064 4.267 -0.203 RESID 12 (L): C 175.182 175.182 177.058 -1.876 RESID 12 (L): CA 55.373 55.373 57.983 -2.610 RESID 12 (L): CB 43.758 43.758 42.608 1.150 RESID 12 (L): H 9.298 9.298 8.806 0.492 RESID 13 (Y): N 112.997 112.997 110.389 2.608 RESID 13 (Y): HA 4.814 4.814 4.941 -0.127 RESID 13 (Y): C 173.882 173.882 174.019 -0.137 RESID 13 (Y): CA 53.835 53.835 54.888 -1.053 RESID 13 (Y): CB 42.324 42.324 39.887 2.437 RESID 13 (Y): H 7.115 7.115 7.228 -0.113 RESID 14 (S): N 113.679 113.679 116.465 -2.786 RESID 14 (S): HA 4.424 4.424 4.553 -0.129 RESID 14 (S): C 173.315 173.315 173.041 0.274 RESID 14 (S): CA 58.675 58.675 58.819 -0.144 RESID 14 (S): CB 63.973 63.973 63.843 0.130 RESID 14 (S): H 8.367 8.367 8.514 -0.147 RESID 15 (Y): N 123.628 123.628 125.531 -1.903 RESID 15 (Y): HA 4.682 4.682 4.503 0.179 RESID 15 (Y): C 173.334 173.334 173.253 0.081 RESID 15 (Y): CA 58.746 58.746 57.630 1.116 RESID 15 (Y): CB 42.071 42.071 41.805 0.266 RESID 15 (Y): H 9.012 9.012 9.005 0.007 RESID 16 (I): N 129.105 129.105 127.418 1.687 RESID 16 (I): HA 4.369 4.369 4.269 0.100 RESID 16 (I): CA 56.482 56.482 55.876 0.606 RESID 16 (I): CB 37.995 37.995 37.541 0.454 RESID 16 (I): H 7.493 7.493 7.602 -0.109 RESID 17 (P): HA 4.447 4.447 4.525 -0.078 RESID 17 (P): C 177.502 177.502 176.118 1.384 RESID 17 (P): CA 63.106 63.106 62.795 0.310 RESID 17 (P): CB 34.053 34.053 32.028 2.026 RESID 18 (Q): N 120.769 120.769 120.137 0.632 RESID 18 (Q): HA 4.284 4.284 4.253 0.031 RESID 18 (Q): C 175.436 175.436 175.880 -0.444 RESID 18 (Q): CA 55.065 55.065 56.370 -1.305 RESID 18 (Q): CB 30.401 30.401 29.700 0.701 RESID 18 (Q): H 9.296 9.296 8.554 0.742 RESID 19 (N): N 113.052 113.052 119.242 -6.190 RESID 19 (N): HA 4.787 4.787 4.890 -0.103 RESID 19 (N): C 175.773 175.773 173.773 2.000 RESID 19 (N): CA 52.239 52.239 52.568 -0.329 RESID 19 (N): CB 41.637 41.637 40.432 1.205 RESID 19 (N): H 7.493 7.493 8.602 -1.109 RESID 20 (D): N 118.402 118.402 122.847 -4.445 RESID 20 (D): HA 4.554 4.554 4.615 -0.061 RESID 20 (D): C 176.051 176.051 175.403 0.648 RESID 20 (D): CA 56.688 56.688 55.322 1.366 RESID 20 (D): CB 40.775 40.775 40.274 0.501 RESID 20 (D): H 8.682 8.682 8.789 -0.107 RESID 21 (D): N 116.989 116.989 122.190 -5.201 RESID 21 (D): HA 4.808 4.808 4.580 0.228 RESID 21 (D): C 176.439 176.439 175.261 1.178 RESID 21 (D): CA 54.362 54.362 54.952 -0.590 RESID 21 (D): CB 40.707 40.707 41.751 -1.044 RESID 21 (D): H 8.576 8.576 8.199 0.377 RESID 22 (E): N 119.572 119.572 119.717 -0.145 RESID 22 (E): HA 5.290 5.290 5.007 0.283 RESID 22 (E): C 175.427 175.427 175.779 -0.352 RESID 22 (E): CA 55.243 55.243 55.551 -0.308 RESID 22 (E): CB 32.529 32.529 31.639 0.890 RESID 22 (E): H 7.529 7.529 7.875 -0.346 RESID 23 (L): N 124.349 124.349 121.846 2.503 RESID 23 (L): HA 4.355 4.355 4.529 -0.174 RESID 23 (L): C 173.919 173.919 175.989 -2.070 RESID 23 (L): CA 53.322 53.322 53.343 -0.021 RESID 23 (L): CB 45.768 45.768 43.277 2.491 RESID 23 (L): H 8.799 8.799 8.559 0.240 RESID 24 (E): N 122.615 122.615 123.824 -1.209 RESID 24 (E): HA 4.551 4.551 4.256 0.295 RESID 24 (E): C 176.413 176.413 175.679 0.734 RESID 24 (E): CA 56.379 56.379 56.745 -0.366 RESID 24 (E): CB 29.971 29.971 30.002 -0.031 RESID 24 (E): H 8.078 8.078 8.444 -0.366 RESID 25 (L): N 125.666 125.666 125.246 0.420 RESID 25 (L): HA 4.637 4.637 4.675 -0.038 RESID 25 (L): C 176.236 176.236 176.006 0.230 RESID 25 (L): CA 53.699 53.699 53.914 -0.215 RESID 25 (L): CB 45.305 45.305 44.087 1.218 RESID 25 (L): H 8.697 8.697 8.617 0.080 RESID 26 (R): N 124.689 124.689 122.922 1.767 RESID 26 (R): HA 4.750 4.750 4.495 0.255 RESID 26 (R): C 174.830 174.830 174.810 0.020 RESID 26 (R): CA 0.000 0.000 54.514 -54.514 RESID 26 (R): CB 32.685 32.685 33.440 -0.755 RESID 26 (R): H 8.695 8.695 8.536 0.159 RESID 27 (D): N 121.139 121.139 127.352 -6.213 RESID 27 (D): HA 3.495 3.495 4.280 -0.785 RESID 27 (D): C 176.106 176.106 177.049 -0.943 RESID 27 (D): CA 56.136 56.136 56.567 -0.431 RESID 27 (D): CB 40.327 40.327 40.102 0.224 RESID 27 (D): H 8.218 8.218 8.631 -0.413 RESID 28 (G): N 113.430 113.430 115.673 -2.243 RESID 28 (G): C 174.968 174.968 173.985 0.983 RESID 28 (G): CA 45.033 45.033 44.662 0.371 RESID 28 (G): H 8.563 8.563 8.479 0.084 RESID 29 (D): N 122.391 122.391 122.205 0.186 RESID 29 (D): HA 4.510 4.510 4.606 -0.096 RESID 29 (D): C 175.229 175.229 175.546 -0.317 RESID 29 (D): CA 0.000 0.000 54.967 -54.967 RESID 29 (D): CB 41.609 41.609 42.115 -0.506 RESID 29 (D): H 8.469 8.469 8.234 0.235 RESID 30 (I): N 121.551 121.551 124.886 -3.335 RESID 30 (I): HA 5.027 5.027 4.554 0.472 RESID 30 (I): C 175.466 175.466 175.026 0.440 RESID 30 (I): CA 60.038 60.038 61.400 -1.362 RESID 30 (I): CB 38.343 38.343 39.354 -1.011 RESID 30 (I): H 8.630 8.630 8.569 0.061 RESID 31 (V): N 126.077 126.077 127.351 -1.274 RESID 31 (V): HA 4.861 4.861 4.863 -0.002 RESID 31 (V): C 174.298 174.298 174.520 -0.222 RESID 31 (V): CA 59.348 59.348 60.332 -0.984 RESID 31 (V): CB 35.556 35.556 34.447 1.109 RESID 31 (V): H 9.325 9.325 9.150 0.175 RESID 32 (D): N 125.845 125.845 129.322 -3.477 RESID 32 (D): HA 5.399 5.399 4.938 0.461 RESID 32 (D): C 175.878 175.878 175.354 0.524 RESID 32 (D): CA 54.058 54.058 54.160 -0.102 RESID 32 (D): CB 42.186 42.186 41.548 0.638 RESID 32 (D): H 8.648 8.648 8.494 0.154 RESID 33 (V): N 127.691 127.691 125.871 1.820 RESID 33 (V): HA 4.225 4.225 4.532 -0.307 RESID 33 (V): C 174.990 174.990 174.854 0.136 RESID 33 (V): CA 64.187 64.187 61.705 2.482 RESID 33 (V): CB 33.269 33.269 32.944 0.325 RESID 33 (V): H 9.417 9.417 8.334 1.083 RESID 34 (M): N 126.727 126.727 126.351 0.376 RESID 34 (M): HA 4.676 4.676 4.692 -0.017 RESID 34 (M): C 175.448 175.448 176.102 -0.654 RESID 34 (M): CA 56.116 56.116 56.392 -0.276 RESID 34 (M): CB 35.470 35.470 34.213 1.257 RESID 34 (M): H 9.372 9.372 8.940 0.432 RESID 35 (E): N 118.079 118.079 121.260 -3.181 RESID 35 (E): HA 4.521 4.521 4.647 -0.126 RESID 35 (E): C 173.316 173.316 174.699 -1.383 RESID 35 (E): CA 55.788 55.788 55.356 0.432 RESID 35 (E): CB 33.524 33.524 32.418 1.106 RESID 35 (E): H 7.739 7.739 7.913 -0.174 RESID 36 (K): N 124.081 124.081 126.750 -2.669 RESID 36 (K): HA 4.430 4.430 4.680 -0.250 RESID 36 (K): C 175.797 175.797 176.197 -0.400 RESID 36 (K): CA 55.560 55.560 55.468 0.092 RESID 36 (K): CB 32.974 32.974 33.009 -0.035 RESID 36 (K): H 8.577 8.577 8.594 -0.017 RESID 37 (C): N 122.585 122.585 124.927 -2.342 RESID 37 (C): HA 4.599 4.599 4.442 0.157 RESID 37 (C): C 176.540 176.540 176.634 -0.094 RESID 37 (C): CA 58.542 58.542 59.005 -0.463 RESID 37 (C): CB 29.399 29.399 28.877 0.522 RESID 37 (C): H 8.675 8.675 8.722 -0.047 RESID 38 (D): N 123.650 123.650 121.589 2.061 RESID 38 (D): HA 4.435 4.435 4.443 -0.008 RESID 38 (D): C 176.151 176.151 176.586 -0.435 RESID 38 (D): CA 56.722 56.722 56.285 0.437 RESID 38 (D): CB 40.498 40.498 40.966 -0.468 RESID 38 (D): H 9.039 9.039 8.847 0.192 RESID 39 (D): N 117.104 117.104 117.521 -0.417 RESID 39 (D): HA 4.558 4.558 4.323 0.235 RESID 39 (D): C 177.152 177.152 176.171 0.981 RESID 39 (D): CA 53.457 53.457 53.578 -0.121 RESID 39 (D): CB 40.102 40.102 40.922 -0.820 RESID 39 (D): H 8.029 8.029 8.027 0.002 RESID 40 (G): N 106.440 106.440 105.774 0.666 RESID 40 (G): C 174.808 174.808 172.089 2.719 RESID 40 (G): CA 45.336 45.336 44.163 1.173 RESID 40 (G): H 8.068 8.068 7.101 0.967 RESID 41 (W): N 122.773 122.773 120.630 2.143 RESID 41 (W): HA 4.315 4.315 4.031 0.284 RESID 41 (W): C 174.465 174.465 174.989 -0.524 RESID 41 (W): CA 58.274 58.274 55.943 2.332 RESID 41 (W): CB 27.994 27.994 29.560 -1.566 RESID 41 (W): H 8.081 8.081 6.718 1.363 RESID 42 (F): N 120.693 120.693 119.019 1.674 RESID 42 (F): HA 5.341 5.341 4.826 0.515 RESID 42 (F): C 175.553 175.553 174.516 1.037 RESID 42 (F): CA 52.264 52.264 55.297 -3.033 RESID 42 (F): CB 41.401 41.401 42.018 -0.617 RESID 42 (F): H 8.665 8.665 8.735 -0.070 RESID 43 (V): N 119.702 119.702 120.501 -0.799 RESID 43 (V): HA 4.656 4.656 5.027 -0.371 RESID 43 (V): C 176.743 176.743 175.461 1.282 RESID 43 (V): CA 60.952 60.952 61.531 -0.579 RESID 43 (V): CB 34.578 34.578 33.755 0.823 RESID 43 (V): H 8.644 8.644 9.125 -0.481 RESID 44 (G): N 113.197 113.197 115.440 -2.243 RESID 44 (G): C 169.281 169.281 172.052 -2.771 RESID 44 (G): CA 46.949 46.949 45.145 1.804 RESID 44 (G): H 8.932 8.932 9.429 -0.497 RESID 45 (T): N 112.783 112.783 114.881 -2.098 RESID 45 (T): HA 5.559 5.559 5.530 0.029 RESID 45 (T): C 175.202 175.202 173.325 1.877 RESID 45 (T): CA 60.470 60.470 60.792 -0.322 RESID 45 (T): CB 71.148 71.148 72.251 -1.103 RESID 45 (T): H 8.501 8.501 8.240 0.261 RESID 46 (S): N 120.544 120.544 119.349 1.195 RESID 46 (S): HA 4.544 4.544 4.535 0.009 RESID 46 (S): C 176.997 176.997 174.862 2.135 RESID 46 (S): CA 56.959 56.959 57.830 -0.871 RESID 46 (S): CB 63.941 63.941 64.256 -0.315 RESID 46 (S): H 8.637 8.637 8.713 -0.076 RESID 47 (R): N 129.066 129.066 129.007 0.059 RESID 47 (R): HA 4.266 4.266 4.109 0.157 RESID 47 (R): C 177.356 177.356 177.250 0.106 RESID 47 (R): CA 59.508 59.508 58.535 0.973 RESID 47 (R): CB 30.116 30.116 30.464 -0.348 RESID 47 (R): H 9.086 9.086 9.042 0.044 RESID 48 (R): N 118.892 118.892 116.483 2.409 RESID 48 (R): HA 4.273 4.273 4.231 0.042 RESID 48 (R): C 177.895 177.895 177.569 0.326 RESID 48 (R): CA 59.240 59.240 58.285 0.955 RESID 48 (R): CB 30.911 30.911 30.750 0.161 RESID 48 (R): H 8.533 8.533 7.613 0.920 RESID 49 (T): N 105.127 105.127 110.417 -5.290 RESID 49 (T): HA 4.375 4.375 4.383 -0.008 RESID 49 (T): C 176.037 176.037 174.163 1.874 RESID 49 (T): CA 61.513 61.513 61.882 -0.369 RESID 49 (T): CB 70.686 70.686 69.969 0.717 RESID 49 (T): H 7.809 7.809 7.661 0.148 RESID 50 (K): N 115.682 115.682 119.343 -3.661 RESID 50 (K): HA 4.096 4.096 4.159 -0.063 RESID 50 (K): C 175.503 175.503 174.878 0.625 RESID 50 (K): CA 57.925 57.925 57.227 0.698 RESID 50 (K): CB 29.210 29.210 29.855 -0.645 RESID 50 (K): H 8.037 8.037 7.915 0.122 RESID 51 (Q): N 118.240 118.240 115.338 2.902 RESID 51 (Q): HA 4.445 4.445 4.471 -0.026 RESID 51 (Q): C 173.051 173.051 174.499 -1.448 RESID 51 (Q): CA 55.634 55.634 55.018 0.616 RESID 51 (Q): CB 29.853 29.853 30.014 -0.161 RESID 51 (Q): H 7.763 7.763 7.900 -0.137 RESID 52 (F): N 122.141 122.141 123.988 -1.847 RESID 52 (F): HA 5.695 5.695 5.525 0.170 RESID 52 (F): C 175.869 175.869 174.777 1.092 RESID 52 (F): CA 55.531 55.531 56.487 -0.957 RESID 52 (F): CB 43.175 43.175 41.843 1.332 RESID 52 (F): H 8.566 8.566 8.699 -0.133 RESID 53 (G): N 112.949 112.949 115.643 -2.694 RESID 53 (G): C 170.867 170.867 171.890 -1.023 RESID 53 (G): CA 45.757 45.757 45.434 0.323 RESID 53 (G): H 8.561 8.561 8.545 0.016 RESID 54 (T): N 112.887 112.887 117.124 -4.237 RESID 54 (T): HA 5.973 5.973 5.420 0.553 RESID 54 (T): C 173.257 173.257 173.249 0.008 RESID 54 (T): CA 58.605 58.605 60.074 -1.469 RESID 54 (T): CB 71.662 71.662 70.221 1.441 RESID 54 (T): H 8.493 8.493 7.873 0.620 RESID 55 (F): N 120.587 120.587 123.895 -3.308 RESID 55 (F): HA 4.642 4.642 5.236 -0.594 RESID 55 (F): CA 55.409 55.409 53.938 1.471 RESID 55 (F): CB 36.711 36.711 40.261 -3.550 RESID 55 (F): H 8.254 8.254 9.496 -1.242 RESID 56 (P): HA 2.804 2.804 4.476 -1.672 RESID 56 (P): C 178.203 178.203 176.858 1.345 RESID 56 (P): CA 62.073 62.073 62.985 -0.912 RESID 56 (P): CB 30.616 30.616 30.764 -0.148 RESID 57 (G): N 112.103 112.103 111.795 0.308 RESID 57 (G): C 174.153 174.153 174.673 -0.520 RESID 57 (G): CA 45.295 45.295 45.298 -0.003 RESID 57 (G): H 7.812 7.812 7.942 -0.130 RESID 58 (N): N 113.060 113.060 116.728 -3.668 RESID 58 (N): HA 4.602 4.602 4.563 0.039 RESID 58 (N): C 175.621 175.621 174.643 0.978 RESID 58 (N): CA 53.590 53.590 53.404 0.186 RESID 58 (N): CB 36.235 36.235 38.799 -2.564 RESID 58 (N): H 8.024 8.024 8.072 -0.048 RESID 59 (Y): N 118.964 118.964 117.264 1.700 RESID 59 (Y): HA 4.477 4.477 4.410 0.067 RESID 59 (Y): C 175.251 175.251 174.033 1.218 RESID 59 (Y): CA 59.528 59.528 55.887 3.641 RESID 59 (Y): CB 38.319 38.319 38.459 -0.140 RESID 59 (Y): H 7.782 7.782 7.570 0.212 RESID 60 (V): N 108.904 108.904 112.757 -3.853 RESID 60 (V): HA 5.509 5.509 5.063 0.446 RESID 60 (V): C 173.950 173.950 174.267 -0.317 RESID 60 (V): CA 58.301 58.301 59.004 -0.703 RESID 60 (V): CB 36.827 36.827 36.778 0.049 RESID 60 (V): H 7.512 7.512 7.167 0.345 RESID 61 (K): N 118.497 118.497 119.469 -0.972 RESID 61 (K): HA 5.267 5.267 4.790 0.477 RESID 61 (K): CA 52.637 52.637 52.476 0.161 RESID 61 (K): CB 34.793 34.793 33.341 1.452 RESID 61 (K): H 8.980 8.980 8.956 0.024 RESID 62 (P): HA 3.619 3.619 4.812 -1.193 RESID 62 (P): C 176.069 176.069 176.128 -0.059 RESID 62 (P): CA 63.271 63.271 63.493 -0.222 RESID 62 (P): CB 31.976 31.976 31.399 0.577 RESID 63 (L): N 122.887 122.887 125.420 -2.533 RESID 63 (L): HA 4.240 4.240 4.247 -0.007 RESID 63 (L): C 176.177 176.177 176.190 -0.013 RESID 63 (L): CA 54.882 54.882 54.178 0.704 RESID 63 (L): CB 42.964 42.964 44.065 -1.101 RESID 63 (L): H 7.961 7.961 8.318 -0.357 RESID 64 (Y): N 120.687 120.687 117.320 3.367 RESID 64 (Y): HA 4.552 4.552 4.811 -0.259 RESID 64 (Y): C 175.025 175.025 174.586 0.439 RESID 64 (Y): CA 0.000 0.000 57.436 -57.436 RESID 64 (Y): CB 38.767 38.767 38.664 0.103 RESID 64 (Y): H 8.085 8.085 7.680 0.405 N HA C CA CB H RESID 3 (S): -0.565 -0.151 ----- -0.185 2.337 -0.214 RESID 4 (Q): 0.711 -0.179 ----- -0.080 0.586 0.546 RESID 5 (D): 1.092 -0.157 -1.556 -0.008 1.281 -0.189 RESID 6 (L): -0.140 0.132 0.141 -56.924 0.476 -0.055 RESID 7 (F): 5.550 0.412 2.086 -0.041 -1.019 0.463 RESID 8 (S): -2.997 0.538 0.524 1.779 -0.325 -0.351 RESID 9 (Y): 0.314 -0.370 -1.052 1.839 0.544 0.207 RESID 10 (Q): -0.694 0.502 0.828 -0.278 0.438 0.763 RESID 11 (A): -1.010 0.078 0.776 0.599 -0.349 0.381 RESID 12 (L): -0.854 -0.203 -1.876 -2.610 1.150 0.492 RESID 13 (Y): 2.608 -0.127 -0.137 -1.053 2.437 -0.113 RESID 14 (S): -2.786 -0.129 0.274 -0.144 0.130 -0.147 RESID 15 (Y): -1.903 0.179 0.081 1.116 0.266 0.007 RESID 16 (I): 1.687 0.100 ----- 0.606 0.454 -0.109 RESID 17 (P): ----- -0.078 1.384 0.310 2.026 ----- RESID 18 (Q): 0.632 0.031 -0.444 -1.305 0.701 0.742 RESID 19 (N): -6.190 -0.103 2.000 -0.329 1.205 -1.109 RESID 20 (D): -4.445 -0.061 0.648 1.366 0.501 -0.107 RESID 21 (D): -5.201 0.228 1.178 -0.590 -1.044 0.377 RESID 22 (E): -0.145 0.283 -0.352 -0.308 0.890 -0.346 RESID 23 (L): 2.503 -0.174 -2.070 -0.021 2.491 0.240 RESID 24 (E): -1.209 0.295 0.734 -0.366 -0.031 -0.366 RESID 25 (L): 0.420 -0.038 0.230 -0.215 1.218 0.080 RESID 26 (R): 1.767 0.255 0.020 -54.514 -0.755 0.159 RESID 27 (D): -6.213 -0.785 -0.943 -0.431 0.224 -0.413 RESID 28 (G): -2.243 ----- 0.983 0.371 ----- 0.084 RESID 29 (D): 0.186 -0.096 -0.317 -54.967 -0.506 0.235 RESID 30 (I): -3.335 0.472 0.440 -1.362 -1.011 0.061 RESID 31 (V): -1.274 -0.002 -0.222 -0.984 1.109 0.175 RESID 32 (D): -3.477 0.461 0.524 -0.102 0.638 0.154 RESID 33 (V): 1.820 -0.307 0.136 2.482 0.325 1.083 RESID 34 (M): 0.376 -0.017 -0.654 -0.276 1.257 0.432 RESID 35 (E): -3.181 -0.126 -1.383 0.432 1.106 -0.174 RESID 36 (K): -2.669 -0.250 -0.400 0.092 -0.035 -0.017 RESID 37 (C): -2.342 0.157 -0.094 -0.463 0.522 -0.047 RESID 38 (D): 2.061 -0.008 -0.435 0.437 -0.468 0.192 RESID 39 (D): -0.417 0.235 0.981 -0.121 -0.820 0.002 RESID 40 (G): 0.666 ----- 2.719 1.173 ----- 0.967 RESID 41 (W): 2.143 0.284 -0.524 2.332 -1.566 1.363 RESID 42 (F): 1.674 0.515 1.037 -3.033 -0.617 -0.070 RESID 43 (V): -0.799 -0.371 1.282 -0.579 0.823 -0.481 RESID 44 (G): -2.243 ----- -2.771 1.804 ----- -0.497 RESID 45 (T): -2.098 0.029 1.877 -0.322 -1.103 0.261 RESID 46 (S): 1.195 0.009 2.135 -0.871 -0.315 -0.076 RESID 47 (R): 0.059 0.157 0.106 0.973 -0.348 0.044 RESID 48 (R): 2.409 0.042 0.326 0.955 0.161 0.920 RESID 49 (T): -5.290 -0.008 1.874 -0.369 0.717 0.148 RESID 50 (K): -3.661 -0.063 0.625 0.698 -0.645 0.122 RESID 51 (Q): 2.902 -0.026 -1.448 0.616 -0.161 -0.137 RESID 52 (F): -1.847 0.170 1.092 -0.957 1.332 -0.133 RESID 53 (G): -2.694 ----- -1.023 0.323 ----- 0.016 RESID 54 (T): -4.237 0.553 0.008 -1.469 1.441 0.620 RESID 55 (F): -3.308 -0.594 ----- 1.471 -3.550 -1.242 RESID 56 (P): ----- -1.672 1.345 -0.912 -0.148 ----- RESID 57 (G): 0.308 ----- -0.520 -0.003 ----- -0.130 RESID 58 (N): -3.668 0.039 0.978 0.186 -2.564 -0.048 RESID 59 (Y): 1.700 0.067 1.218 3.641 -0.140 0.212 RESID 60 (V): -3.853 0.446 -0.317 -0.703 0.049 0.345 RESID 61 (K): -0.972 0.477 ----- 0.161 1.452 0.024 RESID 62 (P): ----- -1.193 -0.059 -0.222 0.577 ----- RESID 63 (L): -2.533 -0.007 -0.013 0.704 -1.101 -0.357 RESID 64 (Y): 3.367 -0.259 0.439 -57.436 0.103 0.405 DATA CS_STAT_INFO N RMS: 2.667 ppm Count: 60 Average Difference: 0.892 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 58 Average Difference: 0.011 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 58 Average Difference: -0.223 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 16.061 ppm Count: 63 Average Difference: 4.420 +/- 15.565 ppm DATA CS_STAT_INFO CB RMS: 9.213 ppm Count: 58 Average Difference: 0.988 +/- 9.239 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 60 Average Difference: -0.090 +/- 0.450 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 117.197 -2.095 RESID 2 (T): HA 4.421 4.421 4.103 0.318 RESID 2 (T): C 174.670 174.670 174.724 -0.054 RESID 2 (T): CA 0.000 0.000 64.704 -64.704 RESID 2 (T): CB 0.000 0.000 68.688 -68.688 RESID 2 (T): H 8.299 8.299 8.152 0.147 RESID 3 (S): N 117.894 117.894 112.746 5.148 RESID 3 (S): HA 4.437 4.437 4.649 -0.212 RESID 3 (S): CA 58.631 58.631 58.161 0.470 RESID 3 (S): CB 63.886 63.886 63.173 0.713 RESID 3 (S): H 8.364 8.364 8.484 -0.120 RESID 4 (Q): N 122.020 122.020 120.479 1.541 RESID 4 (Q): HA 4.338 4.338 4.493 -0.155 RESID 4 (Q): CA 56.038 56.038 55.919 0.119 RESID 4 (Q): CB 29.636 29.636 30.834 -1.198 RESID 4 (Q): H 8.403 8.403 7.638 0.765 RESID 5 (D): N 121.296 121.296 121.829 -0.533 RESID 5 (D): HA 4.568 4.568 4.586 -0.018 RESID 5 (D): C 175.558 175.558 175.619 -0.061 RESID 5 (D): CA 54.664 54.664 55.414 -0.750 RESID 5 (D): CB 41.320 41.320 39.467 1.853 RESID 5 (D): H 8.268 8.268 8.584 -0.316 RESID 6 (L): N 121.230 121.230 121.876 -0.646 RESID 6 (L): HA 4.316 4.316 4.381 -0.065 RESID 6 (L): C 176.489 176.489 175.465 1.024 RESID 6 (L): CA 0.000 0.000 55.649 -55.649 RESID 6 (L): CB 42.830 42.830 43.862 -1.032 RESID 6 (L): H 7.833 7.833 7.893 -0.060 RESID 7 (F): N 119.516 119.516 115.293 4.223 RESID 7 (F): HA 4.897 4.897 4.557 0.340 RESID 7 (F): C 175.228 175.228 172.927 2.301 RESID 7 (F): CA 57.049 57.049 57.298 -0.249 RESID 7 (F): CB 40.687 40.687 42.252 -1.565 RESID 7 (F): H 8.285 8.285 7.879 0.406 RESID 8 (S): N 117.412 117.412 119.945 -2.533 RESID 8 (S): HA 5.364 5.364 5.066 0.298 RESID 8 (S): C 173.206 173.206 172.864 0.342 RESID 8 (S): CA 58.572 58.572 57.455 1.117 RESID 8 (S): CB 64.695 64.695 65.376 -0.681 RESID 8 (S): H 8.256 8.256 7.829 0.427 RESID 9 (Y): N 123.596 123.596 122.090 1.506 RESID 9 (Y): HA 5.079 5.079 5.391 -0.312 RESID 9 (Y): C 173.446 173.446 174.881 -1.435 RESID 9 (Y): CA 56.844 56.844 55.788 1.056 RESID 9 (Y): CB 42.746 42.746 41.808 0.938 RESID 9 (Y): H 9.285 9.285 9.293 -0.008 RESID 10 (Q): N 120.038 120.038 120.903 -0.865 RESID 10 (Q): HA 5.486 5.486 5.086 0.400 RESID 10 (Q): C 175.648 175.648 175.075 0.573 RESID 10 (Q): CA 53.377 53.377 53.668 -0.291 RESID 10 (Q): CB 33.081 33.081 32.302 0.779 RESID 10 (Q): H 9.509 9.509 8.933 0.576 RESID 11 (A): N 128.248 128.248 129.377 -1.129 RESID 11 (A): HA 4.722 4.722 4.758 -0.036 RESID 11 (A): C 178.266 178.266 177.093 1.173 RESID 11 (A): CA 52.723 52.723 52.046 0.677 RESID 11 (A): CB 19.046 19.046 19.562 -0.516 RESID 11 (A): H 9.584 9.584 9.380 0.204 RESID 12 (L): N 126.548 126.548 125.985 0.563 RESID 12 (L): HA 4.064 4.064 4.092 -0.028 RESID 12 (L): C 175.182 175.182 176.573 -1.391 RESID 12 (L): CA 55.373 55.373 56.818 -1.445 RESID 12 (L): CB 43.758 43.758 42.382 1.376 RESID 12 (L): H 9.298 9.298 9.050 0.248 RESID 13 (Y): N 112.997 112.997 114.616 -1.619 RESID 13 (Y): HA 4.814 4.814 4.729 0.085 RESID 13 (Y): C 173.882 173.882 174.468 -0.586 RESID 13 (Y): CA 53.835 53.835 56.022 -2.187 RESID 13 (Y): CB 42.324 42.324 42.172 0.152 RESID 13 (Y): H 7.115 7.115 7.565 -0.450 RESID 14 (S): N 113.679 113.679 116.346 -2.667 RESID 14 (S): HA 4.424 4.424 4.637 -0.213 RESID 14 (S): C 173.315 173.315 172.946 0.369 RESID 14 (S): CA 58.675 58.675 58.199 0.476 RESID 14 (S): CB 63.973 63.973 63.643 0.330 RESID 14 (S): H 8.367 8.367 8.494 -0.127 RESID 15 (Y): N 123.628 123.628 128.410 -4.782 RESID 15 (Y): HA 4.682 4.682 4.462 0.220 RESID 15 (Y): C 173.334 173.334 173.559 -0.225 RESID 15 (Y): CA 58.746 58.746 56.932 1.814 RESID 15 (Y): CB 42.071 42.071 41.019 1.052 RESID 15 (Y): H 9.012 9.012 8.946 0.066 RESID 16 (I): N 129.105 129.105 128.089 1.016 RESID 16 (I): HA 4.369 4.369 4.071 0.298 RESID 16 (I): CA 56.482 56.482 55.958 0.524 RESID 16 (I): CB 37.995 37.995 37.155 0.840 RESID 16 (I): H 7.493 7.493 7.738 -0.245 RESID 17 (P): HA 4.447 4.447 4.460 -0.013 RESID 17 (P): C 177.502 177.502 176.166 1.336 RESID 17 (P): CA 63.106 63.106 62.866 0.240 RESID 17 (P): CB 34.053 34.053 32.178 1.875 RESID 18 (Q): N 120.769 120.769 121.348 -0.579 RESID 18 (Q): HA 4.284 4.284 4.148 0.136 RESID 18 (Q): C 175.436 175.436 176.370 -0.934 RESID 18 (Q): CA 55.065 55.065 57.287 -2.222 RESID 18 (Q): CB 30.401 30.401 29.435 0.966 RESID 18 (Q): H 9.296 9.296 9.020 0.276 RESID 19 (N): N 113.052 113.052 118.979 -5.927 RESID 19 (N): HA 4.787 4.787 4.777 0.010 RESID 19 (N): C 175.773 175.773 175.265 0.508 RESID 19 (N): CA 52.239 52.239 53.029 -0.790 RESID 19 (N): CB 41.637 41.637 40.013 1.624 RESID 19 (N): H 7.493 7.493 8.735 -1.242 RESID 20 (D): N 118.402 118.402 121.586 -3.184 RESID 20 (D): HA 4.554 4.554 4.514 0.040 RESID 20 (D): C 176.051 176.051 176.095 -0.044 RESID 20 (D): CA 56.688 56.688 55.524 1.164 RESID 20 (D): CB 40.775 40.775 40.953 -0.178 RESID 20 (D): H 8.682 8.682 8.877 -0.195 RESID 21 (D): N 116.989 116.989 117.632 -0.643 RESID 21 (D): HA 4.808 4.808 4.582 0.226 RESID 21 (D): C 176.439 176.439 176.348 0.091 RESID 21 (D): CA 54.362 54.362 54.997 -0.635 RESID 21 (D): CB 40.707 40.707 40.761 -0.054 RESID 21 (D): H 8.576 8.576 8.308 0.268 RESID 22 (E): N 119.572 119.572 118.700 0.872 RESID 22 (E): HA 5.290 5.290 5.058 0.232 RESID 22 (E): C 175.427 175.427 175.817 -0.390 RESID 22 (E): CA 55.243 55.243 55.302 -0.059 RESID 22 (E): CB 32.529 32.529 31.733 0.796 RESID 22 (E): H 7.529 7.529 7.595 -0.066 RESID 23 (L): N 124.349 124.349 121.910 2.439 RESID 23 (L): HA 4.355 4.355 4.665 -0.310 RESID 23 (L): C 173.919 173.919 176.131 -2.212 RESID 23 (L): CA 53.322 53.322 53.233 0.090 RESID 23 (L): CB 45.768 45.768 44.224 1.544 RESID 23 (L): H 8.799 8.799 8.650 0.149 RESID 24 (E): N 122.615 122.615 124.155 -1.540 RESID 24 (E): HA 4.551 4.551 4.288 0.263 RESID 24 (E): C 176.413 176.413 175.705 0.708 RESID 24 (E): CA 56.379 56.379 56.426 -0.047 RESID 24 (E): CB 29.971 29.971 29.576 0.395 RESID 24 (E): H 8.078 8.078 8.501 -0.423 RESID 25 (L): N 125.666 125.666 126.397 -0.731 RESID 25 (L): HA 4.637 4.637 4.585 0.052 RESID 25 (L): C 176.236 176.236 176.360 -0.124 RESID 25 (L): CA 53.699 53.699 54.750 -1.051 RESID 25 (L): CB 45.305 45.305 43.012 2.293 RESID 25 (L): H 8.697 8.697 7.995 0.702 RESID 26 (R): N 124.689 124.689 121.322 3.367 RESID 26 (R): HA 4.750 4.750 4.628 0.122 RESID 26 (R): C 174.830 174.830 174.688 0.142 RESID 26 (R): CA 0.000 0.000 54.293 -54.293 RESID 26 (R): CB 32.685 32.685 33.998 -1.312 RESID 26 (R): H 8.695 8.695 8.588 0.107 RESID 27 (D): N 121.139 121.139 123.539 -2.400 RESID 27 (D): HA 3.495 3.495 4.191 -0.696 RESID 27 (D): C 176.106 176.106 177.056 -0.950 RESID 27 (D): CA 56.136 56.136 56.279 -0.143 RESID 27 (D): CB 40.327 40.327 40.171 0.156 RESID 27 (D): H 8.218 8.218 8.670 -0.452 RESID 28 (G): N 113.430 113.430 114.913 -1.483 RESID 28 (G): C 174.968 174.968 174.386 0.582 RESID 28 (G): CA 45.033 45.033 44.773 0.260 RESID 28 (G): H 8.563 8.563 8.470 0.093 RESID 29 (D): N 122.391 122.391 121.968 0.423 RESID 29 (D): HA 4.510 4.510 4.777 -0.267 RESID 29 (D): C 175.229 175.229 175.095 0.134 RESID 29 (D): CA 0.000 0.000 53.705 -53.705 RESID 29 (D): CB 41.609 41.609 42.862 -1.253 RESID 29 (D): H 8.469 8.469 8.297 0.172 RESID 30 (I): N 121.551 121.551 122.286 -0.735 RESID 30 (I): HA 5.027 5.027 4.928 0.099 RESID 30 (I): C 175.466 175.466 175.142 0.324 RESID 30 (I): CA 60.038 60.038 60.468 -0.430 RESID 30 (I): CB 38.343 38.343 40.066 -1.722 RESID 30 (I): H 8.630 8.630 8.404 0.226 RESID 31 (V): N 126.077 126.077 126.029 0.048 RESID 31 (V): HA 4.861 4.861 4.786 0.075 RESID 31 (V): C 174.298 174.298 174.474 -0.176 RESID 31 (V): CA 59.348 59.348 60.226 -0.878 RESID 31 (V): CB 35.556 35.556 35.099 0.458 RESID 31 (V): H 9.325 9.325 9.103 0.222 RESID 32 (D): N 125.845 125.845 129.048 -3.203 RESID 32 (D): HA 5.399 5.399 5.165 0.234 RESID 32 (D): C 175.878 175.878 175.512 0.366 RESID 32 (D): CA 54.058 54.058 54.102 -0.044 RESID 32 (D): CB 42.186 42.186 41.446 0.741 RESID 32 (D): H 8.648 8.648 8.524 0.124 RESID 33 (V): N 127.691 127.691 125.703 1.988 RESID 33 (V): HA 4.225 4.225 4.635 -0.410 RESID 33 (V): C 174.990 174.990 174.835 0.155 RESID 33 (V): CA 64.187 64.187 61.569 2.618 RESID 33 (V): CB 33.269 33.269 32.914 0.354 RESID 33 (V): H 9.417 9.417 8.429 0.988 RESID 34 (M): N 126.727 126.727 126.230 0.497 RESID 34 (M): HA 4.676 4.676 4.932 -0.256 RESID 34 (M): C 175.448 175.448 176.248 -0.800 RESID 34 (M): CA 56.116 56.116 56.548 -0.432 RESID 34 (M): CB 35.470 35.470 34.474 0.996 RESID 34 (M): H 9.372 9.372 9.122 0.250 RESID 35 (E): N 118.079 118.079 121.261 -3.182 RESID 35 (E): HA 4.521 4.521 4.609 -0.088 RESID 35 (E): C 173.316 173.316 174.837 -1.521 RESID 35 (E): CA 55.788 55.788 55.125 0.663 RESID 35 (E): CB 33.524 33.524 33.114 0.410 RESID 35 (E): H 7.739 7.739 8.154 -0.415 RESID 36 (K): N 124.081 124.081 124.923 -0.842 RESID 36 (K): HA 4.430 4.430 4.636 -0.206 RESID 36 (K): C 175.797 175.797 175.665 0.132 RESID 36 (K): CA 55.560 55.560 55.336 0.224 RESID 36 (K): CB 32.974 32.974 32.991 -0.017 RESID 36 (K): H 8.577 8.577 8.489 0.088 RESID 37 (C): N 122.585 122.585 125.058 -2.473 RESID 37 (C): HA 4.599 4.599 4.520 0.079 RESID 37 (C): C 176.540 176.540 175.940 0.600 RESID 37 (C): CA 58.542 58.542 58.649 -0.107 RESID 37 (C): CB 29.399 29.399 29.907 -0.508 RESID 37 (C): H 8.675 8.675 8.776 -0.101 RESID 38 (D): N 123.650 123.650 122.674 0.976 RESID 38 (D): HA 4.435 4.435 4.472 -0.037 RESID 38 (D): C 176.151 176.151 176.375 -0.224 RESID 38 (D): CA 56.722 56.722 56.033 0.689 RESID 38 (D): CB 40.498 40.498 41.031 -0.533 RESID 38 (D): H 9.039 9.039 8.553 0.486 RESID 39 (D): N 117.104 117.104 117.900 -0.796 RESID 39 (D): HA 4.558 4.558 4.498 0.060 RESID 39 (D): C 177.152 177.152 176.116 1.036 RESID 39 (D): CA 53.457 53.457 53.210 0.247 RESID 39 (D): CB 40.102 40.102 41.142 -1.040 RESID 39 (D): H 8.029 8.029 7.604 0.425 RESID 40 (G): N 106.440 106.440 105.817 0.623 RESID 40 (G): C 174.808 174.808 172.920 1.888 RESID 40 (G): CA 45.336 45.336 44.311 1.025 RESID 40 (G): H 8.068 8.068 7.237 0.831 RESID 41 (W): N 122.773 122.773 121.841 0.932 RESID 41 (W): HA 4.315 4.315 4.410 -0.095 RESID 41 (W): C 174.465 174.465 175.455 -0.990 RESID 41 (W): CA 58.274 58.274 55.702 2.572 RESID 41 (W): CB 27.994 27.994 28.695 -0.701 RESID 41 (W): H 8.081 8.081 6.619 1.462 RESID 42 (F): N 120.693 120.693 121.684 -0.991 RESID 42 (F): HA 5.341 5.341 4.554 0.787 RESID 42 (F): C 175.553 175.553 174.744 0.809 RESID 42 (F): CA 52.264 52.264 55.660 -3.396 RESID 42 (F): CB 41.401 41.401 40.080 1.321 RESID 42 (F): H 8.665 8.665 7.899 0.766 RESID 43 (V): N 119.702 119.702 119.502 0.200 RESID 43 (V): HA 4.656 4.656 4.935 -0.279 RESID 43 (V): C 176.743 176.743 175.693 1.050 RESID 43 (V): CA 60.952 60.952 61.787 -0.835 RESID 43 (V): CB 34.578 34.578 33.979 0.599 RESID 43 (V): H 8.644 8.644 9.010 -0.366 RESID 44 (G): N 113.197 113.197 115.121 -1.924 RESID 44 (G): C 169.281 169.281 172.148 -2.867 RESID 44 (G): CA 46.949 46.949 45.789 1.160 RESID 44 (G): H 8.932 8.932 9.248 -0.316 RESID 45 (T): N 112.783 112.783 114.904 -2.121 RESID 45 (T): HA 5.559 5.559 5.518 0.041 RESID 45 (T): C 175.202 175.202 173.206 1.996 RESID 45 (T): CA 60.470 60.470 60.818 -0.348 RESID 45 (T): CB 71.148 71.148 72.429 -1.281 RESID 45 (T): H 8.501 8.501 8.402 0.099 RESID 46 (S): N 120.544 120.544 118.521 2.023 RESID 46 (S): HA 4.544 4.544 4.413 0.131 RESID 46 (S): C 176.997 176.997 174.947 2.050 RESID 46 (S): CA 56.959 56.959 57.936 -0.977 RESID 46 (S): CB 63.941 63.941 64.275 -0.334 RESID 46 (S): H 8.637 8.637 8.746 -0.109 RESID 47 (R): N 129.066 129.066 129.174 -0.108 RESID 47 (R): HA 4.266 4.266 4.084 0.182 RESID 47 (R): C 177.356 177.356 177.145 0.211 RESID 47 (R): CA 59.508 59.508 58.454 1.054 RESID 47 (R): CB 30.116 30.116 30.543 -0.427 RESID 47 (R): H 9.086 9.086 8.676 0.410 RESID 48 (R): N 118.892 118.892 115.304 3.588 RESID 48 (R): HA 4.273 4.273 4.294 -0.021 RESID 48 (R): C 177.895 177.895 177.750 0.145 RESID 48 (R): CA 59.240 59.240 57.859 1.381 RESID 48 (R): CB 30.911 30.911 30.219 0.692 RESID 48 (R): H 8.533 8.533 7.565 0.968 RESID 49 (T): N 105.127 105.127 111.458 -6.331 RESID 49 (T): HA 4.375 4.375 4.380 -0.005 RESID 49 (T): C 176.037 176.037 174.386 1.651 RESID 49 (T): CA 61.513 61.513 61.906 -0.393 RESID 49 (T): CB 70.686 70.686 69.876 0.810 RESID 49 (T): H 7.809 7.809 7.672 0.137 RESID 50 (K): N 115.682 115.682 119.245 -3.563 RESID 50 (K): HA 4.096 4.096 4.149 -0.053 RESID 50 (K): C 175.503 175.503 175.025 0.478 RESID 50 (K): CA 57.925 57.925 57.168 0.757 RESID 50 (K): CB 29.210 29.210 29.686 -0.476 RESID 50 (K): H 8.037 8.037 7.844 0.193 RESID 51 (Q): N 118.240 118.240 115.347 2.893 RESID 51 (Q): HA 4.445 4.445 4.464 -0.019 RESID 51 (Q): C 173.051 173.051 174.502 -1.451 RESID 51 (Q): CA 55.634 55.634 55.190 0.445 RESID 51 (Q): CB 29.853 29.853 30.035 -0.182 RESID 51 (Q): H 7.763 7.763 7.921 -0.158 RESID 52 (F): N 122.141 122.141 123.166 -1.025 RESID 52 (F): HA 5.695 5.695 5.582 0.113 RESID 52 (F): C 175.869 175.869 175.285 0.584 RESID 52 (F): CA 55.531 55.531 56.528 -0.997 RESID 52 (F): CB 43.175 43.175 42.381 0.794 RESID 52 (F): H 8.566 8.566 8.667 -0.101 RESID 53 (G): N 112.949 112.949 115.486 -2.537 RESID 53 (G): C 170.867 170.867 171.971 -1.104 RESID 53 (G): CA 45.757 45.757 45.411 0.346 RESID 53 (G): H 8.561 8.561 8.408 0.153 RESID 54 (T): N 112.887 112.887 116.798 -3.911 RESID 54 (T): HA 5.973 5.973 5.312 0.661 RESID 54 (T): C 173.257 173.257 173.188 0.069 RESID 54 (T): CA 58.605 58.605 60.135 -1.530 RESID 54 (T): CB 71.662 71.662 70.361 1.301 RESID 54 (T): H 8.493 8.493 8.372 0.121 RESID 55 (F): N 120.587 120.587 123.418 -2.831 RESID 55 (F): HA 4.642 4.642 5.260 -0.618 RESID 55 (F): CA 55.409 55.409 54.256 1.153 RESID 55 (F): CB 36.711 36.711 40.526 -3.814 RESID 55 (F): H 8.254 8.254 9.509 -1.255 RESID 56 (P): HA 2.804 2.804 4.633 -1.829 RESID 56 (P): C 178.203 178.203 177.469 0.734 RESID 56 (P): CA 62.073 62.073 63.123 -1.050 RESID 56 (P): CB 30.616 30.616 31.203 -0.587 RESID 57 (G): N 112.103 112.103 112.851 -0.748 RESID 57 (G): C 174.153 174.153 175.857 -1.704 RESID 57 (G): CA 45.295 45.295 46.269 -0.974 RESID 57 (G): H 7.812 7.812 8.105 -0.293 RESID 58 (N): N 113.060 113.060 117.693 -4.633 RESID 58 (N): HA 4.602 4.602 4.324 0.278 RESID 58 (N): C 175.621 175.621 174.910 0.711 RESID 58 (N): CA 53.590 53.590 54.454 -0.864 RESID 58 (N): CB 36.235 36.235 38.351 -2.116 RESID 58 (N): H 8.024 8.024 8.181 -0.157 RESID 59 (Y): N 118.964 118.964 115.078 3.886 RESID 59 (Y): HA 4.477 4.477 4.885 -0.408 RESID 59 (Y): C 175.251 175.251 174.404 0.847 RESID 59 (Y): CA 59.528 59.528 56.303 3.225 RESID 59 (Y): CB 38.319 38.319 38.872 -0.553 RESID 59 (Y): H 7.782 7.782 7.743 0.039 RESID 60 (V): N 108.904 108.904 113.462 -4.558 RESID 60 (V): HA 5.509 5.509 5.225 0.284 RESID 60 (V): C 173.950 173.950 174.195 -0.245 RESID 60 (V): CA 58.301 58.301 59.140 -0.839 RESID 60 (V): CB 36.827 36.827 36.621 0.206 RESID 60 (V): H 7.512 7.512 7.388 0.124 RESID 61 (K): N 118.497 118.497 119.766 -1.269 RESID 61 (K): HA 5.267 5.267 4.810 0.457 RESID 61 (K): CA 52.637 52.637 52.480 0.157 RESID 61 (K): CB 34.793 34.793 33.566 1.228 RESID 61 (K): H 8.980 8.980 8.979 0.001 RESID 62 (P): HA 3.619 3.619 5.097 -1.478 RESID 62 (P): C 176.069 176.069 176.278 -0.209 RESID 62 (P): CA 63.271 63.271 63.821 -0.549 RESID 62 (P): CB 31.976 31.976 31.686 0.290 RESID 63 (L): N 122.887 122.887 125.657 -2.770 RESID 63 (L): HA 4.240 4.240 4.415 -0.175 RESID 63 (L): C 176.177 176.177 176.112 0.065 RESID 63 (L): CA 54.882 54.882 53.578 1.304 RESID 63 (L): CB 42.964 42.964 43.597 -0.633 RESID 63 (L): H 7.961 7.961 8.121 -0.160 RESID 64 (Y): N 120.687 120.687 116.685 4.002 RESID 64 (Y): HA 4.552 4.552 4.749 -0.197 RESID 64 (Y): C 175.025 175.025 174.378 0.647 RESID 64 (Y): CA 0.000 0.000 56.821 -56.821 RESID 64 (Y): CB 38.767 38.767 39.007 -0.240 RESID 64 (Y): H 8.085 8.085 7.384 0.701 N HA C CA CB H RESID 3 (S): 5.148 -0.212 ----- 0.470 0.713 -0.120 RESID 4 (Q): 1.541 -0.155 ----- 0.119 -1.198 0.765 RESID 5 (D): -0.533 -0.018 -0.061 -0.750 1.853 -0.316 RESID 6 (L): -0.646 -0.065 1.024 -55.649 -1.032 -0.060 RESID 7 (F): 4.223 0.340 2.301 -0.249 -1.565 0.406 RESID 8 (S): -2.533 0.298 0.342 1.117 -0.681 0.427 RESID 9 (Y): 1.506 -0.312 -1.435 1.056 0.938 -0.008 RESID 10 (Q): -0.865 0.400 0.573 -0.291 0.779 0.576 RESID 11 (A): -1.129 -0.036 1.173 0.677 -0.516 0.204 RESID 12 (L): 0.563 -0.028 -1.391 -1.445 1.376 0.248 RESID 13 (Y): -1.619 0.085 -0.586 -2.187 0.152 -0.450 RESID 14 (S): -2.667 -0.213 0.369 0.476 0.330 -0.127 RESID 15 (Y): -4.782 0.220 -0.225 1.814 1.052 0.066 RESID 16 (I): 1.016 0.298 ----- 0.524 0.840 -0.245 RESID 17 (P): ----- -0.013 1.336 0.240 1.875 ----- RESID 18 (Q): -0.579 0.136 -0.934 -2.222 0.966 0.276 RESID 19 (N): -5.927 0.010 0.508 -0.790 1.624 -1.242 RESID 20 (D): -3.184 0.040 -0.044 1.164 -0.178 -0.195 RESID 21 (D): -0.643 0.226 0.091 -0.635 -0.054 0.268 RESID 22 (E): 0.872 0.232 -0.390 -0.059 0.796 -0.066 RESID 23 (L): 2.439 -0.310 -2.212 0.090 1.544 0.149 RESID 24 (E): -1.540 0.263 0.708 -0.047 0.395 -0.423 RESID 25 (L): -0.731 0.052 -0.124 -1.051 2.293 0.702 RESID 26 (R): 3.367 0.122 0.142 -54.293 -1.312 0.107 RESID 27 (D): -2.400 -0.696 -0.950 -0.143 0.156 -0.452 RESID 28 (G): -1.483 ----- 0.582 0.260 ----- 0.093 RESID 29 (D): 0.423 -0.267 0.134 -53.705 -1.253 0.172 RESID 30 (I): -0.735 0.099 0.324 -0.430 -1.722 0.226 RESID 31 (V): 0.048 0.075 -0.176 -0.878 0.458 0.222 RESID 32 (D): -3.203 0.234 0.366 -0.044 0.741 0.124 RESID 33 (V): 1.988 -0.410 0.155 2.618 0.354 0.988 RESID 34 (M): 0.497 -0.256 -0.800 -0.432 0.996 0.250 RESID 35 (E): -3.182 -0.088 -1.521 0.663 0.410 -0.415 RESID 36 (K): -0.842 -0.206 0.132 0.224 -0.017 0.088 RESID 37 (C): -2.473 0.079 0.600 -0.107 -0.508 -0.101 RESID 38 (D): 0.976 -0.037 -0.224 0.689 -0.533 0.486 RESID 39 (D): -0.796 0.060 1.036 0.247 -1.040 0.425 RESID 40 (G): 0.623 ----- 1.888 1.025 ----- 0.831 RESID 41 (W): 0.932 -0.095 -0.990 2.572 -0.701 1.462 RESID 42 (F): -0.991 0.787 0.809 -3.396 1.321 0.766 RESID 43 (V): 0.200 -0.279 1.050 -0.835 0.599 -0.366 RESID 44 (G): -1.924 ----- -2.867 1.160 ----- -0.316 RESID 45 (T): -2.121 0.041 1.996 -0.348 -1.281 0.099 RESID 46 (S): 2.023 0.131 2.050 -0.977 -0.334 -0.109 RESID 47 (R): -0.108 0.182 0.211 1.054 -0.427 0.410 RESID 48 (R): 3.588 -0.021 0.145 1.381 0.692 0.968 RESID 49 (T): -6.331 -0.005 1.651 -0.393 0.810 0.137 RESID 50 (K): -3.563 -0.053 0.478 0.757 -0.476 0.193 RESID 51 (Q): 2.893 -0.019 -1.451 0.445 -0.182 -0.158 RESID 52 (F): -1.025 0.113 0.584 -0.997 0.794 -0.101 RESID 53 (G): -2.537 ----- -1.104 0.346 ----- 0.153 RESID 54 (T): -3.911 0.661 0.069 -1.530 1.301 0.121 RESID 55 (F): -2.831 -0.618 ----- 1.153 -3.814 -1.255 RESID 56 (P): ----- -1.829 0.734 -1.050 -0.587 ----- RESID 57 (G): -0.748 ----- -1.704 -0.974 ----- -0.293 RESID 58 (N): -4.633 0.278 0.711 -0.864 -2.116 -0.157 RESID 59 (Y): 3.886 -0.408 0.847 3.225 -0.553 0.039 RESID 60 (V): -4.558 0.284 -0.245 -0.839 0.206 0.124 RESID 61 (K): -1.269 0.457 ----- 0.157 1.228 0.001 RESID 62 (P): ----- -1.478 -0.209 -0.549 0.290 ----- RESID 63 (L): -2.770 -0.175 0.065 1.304 -0.633 -0.160 RESID 64 (Y): 4.002 -0.197 0.647 -56.821 -0.240 0.701 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 60 Average Difference: 0.686 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 58 Average Difference: 0.034 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 58 Average Difference: -0.106 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 16.146 ppm Count: 63 Average Difference: 4.487 +/- 15.634 ppm DATA CS_STAT_INFO CB RMS: 9.086 ppm Count: 58 Average Difference: 1.099 +/- 9.098 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 60 Average Difference: -0.105 +/- 0.464 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 117.546 -2.444 RESID 2 (T): HA 4.421 4.421 3.922 0.499 RESID 2 (T): C 174.670 174.670 174.064 0.606 RESID 2 (T): CA 0.000 0.000 64.362 -64.362 RESID 2 (T): CB 0.000 0.000 68.745 -68.745 RESID 2 (T): H 8.299 8.299 8.401 -0.102 RESID 3 (S): N 117.894 117.894 114.008 3.886 RESID 3 (S): HA 4.437 4.437 4.717 -0.280 RESID 3 (S): CA 58.631 58.631 57.335 1.296 RESID 3 (S): CB 63.886 63.886 64.138 -0.252 RESID 3 (S): H 8.364 8.364 8.204 0.160 RESID 4 (Q): N 122.020 122.020 120.568 1.452 RESID 4 (Q): HA 4.338 4.338 3.960 0.378 RESID 4 (Q): CA 56.038 56.038 57.801 -1.763 RESID 4 (Q): CB 29.636 29.636 28.020 1.616 RESID 4 (Q): H 8.403 8.403 8.744 -0.341 RESID 5 (D): N 121.296 121.296 122.039 -0.743 RESID 5 (D): HA 4.568 4.568 4.563 0.005 RESID 5 (D): C 175.558 175.558 176.031 -0.473 RESID 5 (D): CA 54.664 54.664 54.718 -0.054 RESID 5 (D): CB 41.320 41.320 39.952 1.369 RESID 5 (D): H 8.268 8.268 8.426 -0.158 RESID 6 (L): N 121.230 121.230 121.284 -0.054 RESID 6 (L): HA 4.316 4.316 4.583 -0.267 RESID 6 (L): C 176.489 176.489 175.250 1.239 RESID 6 (L): CA 0.000 0.000 53.547 -53.547 RESID 6 (L): CB 42.830 42.830 44.389 -1.558 RESID 6 (L): H 7.833 7.833 8.141 -0.308 RESID 7 (F): N 119.516 119.516 117.375 2.141 RESID 7 (F): HA 4.897 4.897 4.105 0.792 RESID 7 (F): C 175.228 175.228 173.065 2.163 RESID 7 (F): CA 57.049 57.049 58.618 -1.569 RESID 7 (F): CB 40.687 40.687 38.154 2.533 RESID 7 (F): H 8.285 8.285 7.489 0.796 RESID 8 (S): N 117.412 117.412 119.472 -2.060 RESID 8 (S): HA 5.364 5.364 4.985 0.379 RESID 8 (S): C 173.206 173.206 173.212 -0.006 RESID 8 (S): CA 58.572 58.572 56.945 1.627 RESID 8 (S): CB 64.695 64.695 65.833 -1.138 RESID 8 (S): H 8.256 8.256 9.106 -0.850 RESID 9 (Y): N 123.596 123.596 121.501 2.095 RESID 9 (Y): HA 5.079 5.079 5.359 -0.280 RESID 9 (Y): C 173.446 173.446 174.846 -1.400 RESID 9 (Y): CA 56.844 56.844 55.171 1.673 RESID 9 (Y): CB 42.746 42.746 41.840 0.906 RESID 9 (Y): H 9.285 9.285 9.106 0.179 RESID 10 (Q): N 120.038 120.038 120.784 -0.746 RESID 10 (Q): HA 5.486 5.486 5.019 0.467 RESID 10 (Q): C 175.648 175.648 174.888 0.760 RESID 10 (Q): CA 53.377 53.377 53.731 -0.354 RESID 10 (Q): CB 33.081 33.081 32.530 0.551 RESID 10 (Q): H 9.509 9.509 8.628 0.881 RESID 11 (A): N 128.248 128.248 129.067 -0.819 RESID 11 (A): HA 4.722 4.722 4.835 -0.113 RESID 11 (A): C 178.266 178.266 177.209 1.057 RESID 11 (A): CA 52.723 52.723 51.984 0.739 RESID 11 (A): CB 19.046 19.046 19.747 -0.701 RESID 11 (A): H 9.584 9.584 9.337 0.247 RESID 12 (L): N 126.548 126.548 125.009 1.539 RESID 12 (L): HA 4.064 4.064 4.123 -0.059 RESID 12 (L): C 175.182 175.182 176.539 -1.357 RESID 12 (L): CA 55.373 55.373 56.393 -1.020 RESID 12 (L): CB 43.758 43.758 42.576 1.182 RESID 12 (L): H 9.298 9.298 8.881 0.417 RESID 13 (Y): N 112.997 112.997 114.902 -1.905 RESID 13 (Y): HA 4.814 4.814 4.696 0.118 RESID 13 (Y): C 173.882 173.882 174.641 -0.759 RESID 13 (Y): CA 53.835 53.835 55.745 -1.910 RESID 13 (Y): CB 42.324 42.324 42.210 0.114 RESID 13 (Y): H 7.115 7.115 7.465 -0.350 RESID 14 (S): N 113.679 113.679 116.815 -3.136 RESID 14 (S): HA 4.424 4.424 4.762 -0.338 RESID 14 (S): C 173.315 173.315 172.966 0.349 RESID 14 (S): CA 58.675 58.675 58.535 0.140 RESID 14 (S): CB 63.973 63.973 63.724 0.249 RESID 14 (S): H 8.367 8.367 8.523 -0.156 RESID 15 (Y): N 123.628 123.628 128.231 -4.603 RESID 15 (Y): HA 4.682 4.682 4.553 0.129 RESID 15 (Y): C 173.334 173.334 173.428 -0.094 RESID 15 (Y): CA 58.746 58.746 56.996 1.750 RESID 15 (Y): CB 42.071 42.071 41.595 0.476 RESID 15 (Y): H 9.012 9.012 8.878 0.134 RESID 16 (I): N 129.105 129.105 128.289 0.816 RESID 16 (I): HA 4.369 4.369 4.297 0.072 RESID 16 (I): CA 56.482 56.482 56.714 -0.232 RESID 16 (I): CB 37.995 37.995 37.029 0.966 RESID 16 (I): H 7.493 7.493 7.980 -0.487 RESID 17 (P): HA 4.447 4.447 4.488 -0.041 RESID 17 (P): C 177.502 177.502 176.199 1.303 RESID 17 (P): CA 63.106 63.106 62.958 0.148 RESID 17 (P): CB 34.053 34.053 32.449 1.604 RESID 18 (Q): N 120.769 120.769 118.627 2.142 RESID 18 (Q): HA 4.284 4.284 4.360 -0.076 RESID 18 (Q): C 175.436 175.436 175.984 -0.548 RESID 18 (Q): CA 55.065 55.065 55.974 -0.909 RESID 18 (Q): CB 30.401 30.401 29.831 0.570 RESID 18 (Q): H 9.296 9.296 8.735 0.561 RESID 19 (N): N 113.052 113.052 119.044 -5.992 RESID 19 (N): HA 4.787 4.787 4.924 -0.137 RESID 19 (N): C 175.773 175.773 175.359 0.414 RESID 19 (N): CA 52.239 52.239 52.205 0.034 RESID 19 (N): CB 41.637 41.637 40.708 0.929 RESID 19 (N): H 7.493 7.493 8.654 -1.161 RESID 20 (D): N 118.402 118.402 121.084 -2.682 RESID 20 (D): HA 4.554 4.554 4.457 0.097 RESID 20 (D): C 176.051 176.051 176.080 -0.029 RESID 20 (D): CA 56.688 56.688 55.516 1.172 RESID 20 (D): CB 40.775 40.775 40.424 0.351 RESID 20 (D): H 8.682 8.682 8.787 -0.105 RESID 21 (D): N 116.989 116.989 119.323 -2.334 RESID 21 (D): HA 4.808 4.808 4.557 0.251 RESID 21 (D): C 176.439 176.439 175.922 0.517 RESID 21 (D): CA 54.362 54.362 55.224 -0.862 RESID 21 (D): CB 40.707 40.707 41.271 -0.564 RESID 21 (D): H 8.576 8.576 8.481 0.095 RESID 22 (E): N 119.572 119.572 118.437 1.135 RESID 22 (E): HA 5.290 5.290 4.971 0.319 RESID 22 (E): C 175.427 175.427 175.536 -0.109 RESID 22 (E): CA 55.243 55.243 55.332 -0.089 RESID 22 (E): CB 32.529 32.529 31.947 0.582 RESID 22 (E): H 7.529 7.529 7.649 -0.120 RESID 23 (L): N 124.349 124.349 121.728 2.621 RESID 23 (L): HA 4.355 4.355 4.622 -0.267 RESID 23 (L): C 173.919 173.919 175.979 -2.060 RESID 23 (L): CA 53.322 53.322 52.991 0.331 RESID 23 (L): CB 45.768 45.768 44.193 1.575 RESID 23 (L): H 8.799 8.799 8.371 0.428 RESID 24 (E): N 122.615 122.615 124.753 -2.138 RESID 24 (E): HA 4.551 4.551 4.257 0.294 RESID 24 (E): C 176.413 176.413 175.598 0.815 RESID 24 (E): CA 56.379 56.379 56.910 -0.531 RESID 24 (E): CB 29.971 29.971 30.075 -0.104 RESID 24 (E): H 8.078 8.078 8.441 -0.363 RESID 25 (L): N 125.666 125.666 124.339 1.327 RESID 25 (L): HA 4.637 4.637 4.727 -0.090 RESID 25 (L): C 176.236 176.236 176.418 -0.182 RESID 25 (L): CA 53.699 53.699 53.648 0.051 RESID 25 (L): CB 45.305 45.305 44.025 1.280 RESID 25 (L): H 8.697 8.697 8.364 0.333 RESID 26 (R): N 124.689 124.689 122.256 2.433 RESID 26 (R): HA 4.750 4.750 4.576 0.174 RESID 26 (R): C 174.830 174.830 174.889 -0.059 RESID 26 (R): CA 0.000 0.000 54.519 -54.519 RESID 26 (R): CB 32.685 32.685 33.800 -1.115 RESID 26 (R): H 8.695 8.695 8.577 0.118 RESID 27 (D): N 121.139 121.139 126.710 -5.571 RESID 27 (D): HA 3.495 3.495 4.221 -0.726 RESID 27 (D): C 176.106 176.106 177.148 -1.042 RESID 27 (D): CA 56.136 56.136 56.378 -0.242 RESID 27 (D): CB 40.327 40.327 40.190 0.137 RESID 27 (D): H 8.218 8.218 8.604 -0.386 RESID 28 (G): N 113.430 113.430 115.797 -2.367 RESID 28 (G): C 174.968 174.968 173.877 1.091 RESID 28 (G): CA 45.033 45.033 44.748 0.285 RESID 28 (G): H 8.563 8.563 8.728 -0.165 RESID 29 (D): N 122.391 122.391 121.694 0.697 RESID 29 (D): HA 4.510 4.510 4.723 -0.213 RESID 29 (D): C 175.229 175.229 175.401 -0.172 RESID 29 (D): CA 0.000 0.000 53.867 -53.867 RESID 29 (D): CB 41.609 41.609 42.660 -1.051 RESID 29 (D): H 8.469 8.469 8.210 0.259 RESID 30 (I): N 121.551 121.551 123.384 -1.833 RESID 30 (I): HA 5.027 5.027 4.727 0.300 RESID 30 (I): C 175.466 175.466 175.246 0.220 RESID 30 (I): CA 60.038 60.038 60.736 -0.698 RESID 30 (I): CB 38.343 38.343 39.569 -1.226 RESID 30 (I): H 8.630 8.630 8.445 0.185 RESID 31 (V): N 126.077 126.077 126.988 -0.911 RESID 31 (V): HA 4.861 4.861 4.687 0.174 RESID 31 (V): C 174.298 174.298 174.174 0.124 RESID 31 (V): CA 59.348 59.348 60.424 -1.076 RESID 31 (V): CB 35.556 35.556 34.382 1.174 RESID 31 (V): H 9.325 9.325 9.060 0.265 RESID 32 (D): N 125.845 125.845 128.528 -2.683 RESID 32 (D): HA 5.399 5.399 4.820 0.579 RESID 32 (D): C 175.878 175.878 175.079 0.799 RESID 32 (D): CA 54.058 54.058 53.567 0.491 RESID 32 (D): CB 42.186 42.186 42.493 -0.307 RESID 32 (D): H 8.648 8.648 8.319 0.329 RESID 33 (V): N 127.691 127.691 126.740 0.951 RESID 33 (V): HA 4.225 4.225 4.601 -0.376 RESID 33 (V): C 174.990 174.990 175.080 -0.090 RESID 33 (V): CA 64.187 64.187 61.498 2.689 RESID 33 (V): CB 33.269 33.269 33.057 0.212 RESID 33 (V): H 9.417 9.417 8.032 1.385 RESID 34 (M): N 126.727 126.727 126.341 0.386 RESID 34 (M): HA 4.676 4.676 4.664 0.012 RESID 34 (M): C 175.448 175.448 176.395 -0.947 RESID 34 (M): CA 56.116 56.116 56.909 -0.793 RESID 34 (M): CB 35.470 35.470 33.798 1.672 RESID 34 (M): H 9.372 9.372 8.962 0.410 RESID 35 (E): N 118.079 118.079 120.840 -2.761 RESID 35 (E): HA 4.521 4.521 4.656 -0.135 RESID 35 (E): C 173.316 173.316 174.275 -0.959 RESID 35 (E): CA 55.788 55.788 55.324 0.464 RESID 35 (E): CB 33.524 33.524 33.101 0.423 RESID 35 (E): H 7.739 7.739 7.944 -0.205 RESID 36 (K): N 124.081 124.081 125.697 -1.616 RESID 36 (K): HA 4.430 4.430 4.683 -0.253 RESID 36 (K): C 175.797 175.797 176.011 -0.214 RESID 36 (K): CA 55.560 55.560 55.584 -0.024 RESID 36 (K): CB 32.974 32.974 33.073 -0.099 RESID 36 (K): H 8.577 8.577 8.521 0.056 RESID 37 (C): N 122.585 122.585 124.762 -2.177 RESID 37 (C): HA 4.599 4.599 4.486 0.113 RESID 37 (C): C 176.540 176.540 176.870 -0.330 RESID 37 (C): CA 58.542 58.542 59.086 -0.544 RESID 37 (C): CB 29.399 29.399 29.380 0.019 RESID 37 (C): H 8.675 8.675 9.084 -0.409 RESID 38 (D): N 123.650 123.650 123.023 0.627 RESID 38 (D): HA 4.435 4.435 4.388 0.047 RESID 38 (D): C 176.151 176.151 176.443 -0.292 RESID 38 (D): CA 56.722 56.722 56.469 0.253 RESID 38 (D): CB 40.498 40.498 40.988 -0.490 RESID 38 (D): H 9.039 9.039 8.797 0.242 RESID 39 (D): N 117.104 117.104 117.599 -0.495 RESID 39 (D): HA 4.558 4.558 4.372 0.186 RESID 39 (D): C 177.152 177.152 176.291 0.861 RESID 39 (D): CA 53.457 53.457 53.530 -0.073 RESID 39 (D): CB 40.102 40.102 41.006 -0.904 RESID 39 (D): H 8.029 8.029 7.944 0.086 RESID 40 (G): N 106.440 106.440 106.502 -0.062 RESID 40 (G): C 174.808 174.808 172.124 2.684 RESID 40 (G): CA 45.336 45.336 44.310 1.026 RESID 40 (G): H 8.068 8.068 7.252 0.816 RESID 41 (W): N 122.773 122.773 122.033 0.740 RESID 41 (W): HA 4.315 4.315 4.201 0.114 RESID 41 (W): C 174.465 174.465 175.030 -0.565 RESID 41 (W): CA 58.274 58.274 55.467 2.807 RESID 41 (W): CB 27.994 27.994 28.616 -0.622 RESID 41 (W): H 8.081 8.081 6.851 1.230 RESID 42 (F): N 120.693 120.693 121.121 -0.428 RESID 42 (F): HA 5.341 5.341 4.439 0.902 RESID 42 (F): C 175.553 175.553 175.003 0.550 RESID 42 (F): CA 52.264 52.264 56.278 -4.014 RESID 42 (F): CB 41.401 41.401 40.167 1.234 RESID 42 (F): H 8.665 8.665 8.011 0.654 RESID 43 (V): N 119.702 119.702 119.799 -0.097 RESID 43 (V): HA 4.656 4.656 4.940 -0.284 RESID 43 (V): C 176.743 176.743 175.614 1.129 RESID 43 (V): CA 60.952 60.952 61.837 -0.885 RESID 43 (V): CB 34.578 34.578 33.484 1.093 RESID 43 (V): H 8.644 8.644 9.110 -0.466 RESID 44 (G): N 113.197 113.197 115.483 -2.286 RESID 44 (G): C 169.281 169.281 172.080 -2.799 RESID 44 (G): CA 46.949 46.949 45.129 1.821 RESID 44 (G): H 8.932 8.932 9.409 -0.477 RESID 45 (T): N 112.783 112.783 114.826 -2.043 RESID 45 (T): HA 5.559 5.559 5.516 0.043 RESID 45 (T): C 175.202 175.202 173.270 1.932 RESID 45 (T): CA 60.470 60.470 60.832 -0.362 RESID 45 (T): CB 71.148 71.148 72.299 -1.151 RESID 45 (T): H 8.501 8.501 8.396 0.105 RESID 46 (S): N 120.544 120.544 118.849 1.695 RESID 46 (S): HA 4.544 4.544 4.443 0.101 RESID 46 (S): C 176.997 176.997 174.908 2.089 RESID 46 (S): CA 56.959 56.959 57.592 -0.633 RESID 46 (S): CB 63.941 63.941 64.363 -0.422 RESID 46 (S): H 8.637 8.637 8.648 -0.011 RESID 47 (R): N 129.066 129.066 128.949 0.117 RESID 47 (R): HA 4.266 4.266 4.115 0.151 RESID 47 (R): C 177.356 177.356 177.149 0.207 RESID 47 (R): CA 59.508 59.508 58.577 0.931 RESID 47 (R): CB 30.116 30.116 30.447 -0.331 RESID 47 (R): H 9.086 9.086 8.850 0.236 RESID 48 (R): N 118.892 118.892 116.626 2.266 RESID 48 (R): HA 4.273 4.273 4.216 0.057 RESID 48 (R): C 177.895 177.895 177.641 0.254 RESID 48 (R): CA 59.240 59.240 58.380 0.860 RESID 48 (R): CB 30.911 30.911 30.758 0.153 RESID 48 (R): H 8.533 8.533 7.993 0.540 RESID 49 (T): N 105.127 105.127 110.091 -4.964 RESID 49 (T): HA 4.375 4.375 4.415 -0.040 RESID 49 (T): C 176.037 176.037 173.868 2.169 RESID 49 (T): CA 61.513 61.513 61.753 -0.240 RESID 49 (T): CB 70.686 70.686 69.936 0.750 RESID 49 (T): H 7.809 7.809 7.723 0.086 RESID 50 (K): N 115.682 115.682 118.969 -3.287 RESID 50 (K): HA 4.096 4.096 4.187 -0.091 RESID 50 (K): C 175.503 175.503 175.074 0.429 RESID 50 (K): CA 57.925 57.925 57.291 0.634 RESID 50 (K): CB 29.210 29.210 29.733 -0.523 RESID 50 (K): H 8.037 8.037 7.790 0.247 RESID 51 (Q): N 118.240 118.240 115.423 2.817 RESID 51 (Q): HA 4.445 4.445 4.536 -0.091 RESID 51 (Q): C 173.051 173.051 174.525 -1.474 RESID 51 (Q): CA 55.634 55.634 54.583 1.051 RESID 51 (Q): CB 29.853 29.853 30.553 -0.700 RESID 51 (Q): H 7.763 7.763 7.897 -0.134 RESID 52 (F): N 122.141 122.141 122.138 0.003 RESID 52 (F): HA 5.695 5.695 5.561 0.134 RESID 52 (F): C 175.869 175.869 174.723 1.146 RESID 52 (F): CA 55.531 55.531 56.402 -0.871 RESID 52 (F): CB 43.175 43.175 42.147 1.028 RESID 52 (F): H 8.566 8.566 8.665 -0.099 RESID 53 (G): N 112.949 112.949 115.432 -2.483 RESID 53 (G): C 170.867 170.867 171.828 -0.961 RESID 53 (G): CA 45.757 45.757 45.468 0.289 RESID 53 (G): H 8.561 8.561 8.470 0.091 RESID 54 (T): N 112.887 112.887 117.229 -4.342 RESID 54 (T): HA 5.973 5.973 5.401 0.572 RESID 54 (T): C 173.257 173.257 173.491 -0.234 RESID 54 (T): CA 58.605 58.605 60.052 -1.447 RESID 54 (T): CB 71.662 71.662 70.174 1.488 RESID 54 (T): H 8.493 8.493 8.493 0.000 RESID 55 (F): N 120.587 120.587 124.807 -4.220 RESID 55 (F): HA 4.642 4.642 5.259 -0.617 RESID 55 (F): CA 55.409 55.409 53.696 1.713 RESID 55 (F): CB 36.711 36.711 40.173 -3.462 RESID 55 (F): H 8.254 8.254 9.511 -1.257 RESID 56 (P): HA 2.804 2.804 4.504 -1.700 RESID 56 (P): C 178.203 178.203 177.280 0.923 RESID 56 (P): CA 62.073 62.073 62.881 -0.808 RESID 56 (P): CB 30.616 30.616 31.116 -0.500 RESID 57 (G): N 112.103 112.103 110.829 1.274 RESID 57 (G): C 174.153 174.153 174.312 -0.159 RESID 57 (G): CA 45.295 45.295 45.586 -0.291 RESID 57 (G): H 7.812 7.812 8.256 -0.444 RESID 58 (N): N 113.060 113.060 115.822 -2.762 RESID 58 (N): HA 4.602 4.602 4.513 0.089 RESID 58 (N): C 175.621 175.621 175.004 0.617 RESID 58 (N): CA 53.590 53.590 53.293 0.297 RESID 58 (N): CB 36.235 36.235 39.031 -2.796 RESID 58 (N): H 8.024 8.024 7.709 0.315 RESID 59 (Y): N 118.964 118.964 116.872 2.092 RESID 59 (Y): HA 4.477 4.477 4.874 -0.397 RESID 59 (Y): C 175.251 175.251 174.381 0.870 RESID 59 (Y): CA 59.528 59.528 56.563 2.965 RESID 59 (Y): CB 38.319 38.319 38.703 -0.384 RESID 59 (Y): H 7.782 7.782 7.687 0.095 RESID 60 (V): N 108.904 108.904 113.440 -4.536 RESID 60 (V): HA 5.509 5.509 5.209 0.300 RESID 60 (V): C 173.950 173.950 174.208 -0.258 RESID 60 (V): CA 58.301 58.301 59.258 -0.957 RESID 60 (V): CB 36.827 36.827 36.477 0.350 RESID 60 (V): H 7.512 7.512 7.490 0.022 RESID 61 (K): N 118.497 118.497 119.866 -1.369 RESID 61 (K): HA 5.267 5.267 4.793 0.474 RESID 61 (K): CA 52.637 52.637 52.372 0.265 RESID 61 (K): CB 34.793 34.793 33.034 1.759 RESID 61 (K): H 8.980 8.980 8.737 0.243 RESID 62 (P): HA 3.619 3.619 4.777 -1.158 RESID 62 (P): C 176.069 176.069 176.444 -0.375 RESID 62 (P): CA 63.271 63.271 63.461 -0.190 RESID 62 (P): CB 31.976 31.976 31.815 0.161 RESID 63 (L): N 122.887 122.887 125.340 -2.453 RESID 63 (L): HA 4.240 4.240 4.195 0.045 RESID 63 (L): C 176.177 176.177 177.648 -1.471 RESID 63 (L): CA 54.882 54.882 54.222 0.660 RESID 63 (L): CB 42.964 42.964 42.510 0.454 RESID 63 (L): H 7.961 7.961 8.270 -0.309 RESID 64 (Y): N 120.687 120.687 118.474 2.213 RESID 64 (Y): HA 4.552 4.552 4.302 0.250 RESID 64 (Y): C 175.025 175.025 176.554 -1.529 RESID 64 (Y): CA 0.000 0.000 59.475 -59.475 RESID 64 (Y): CB 38.767 38.767 37.742 1.025 RESID 64 (Y): H 8.085 8.085 7.535 0.550 N HA C CA CB H RESID 3 (S): 3.886 -0.280 ----- 1.296 -0.252 0.160 RESID 4 (Q): 1.452 0.378 ----- -1.763 1.616 -0.341 RESID 5 (D): -0.743 0.005 -0.473 -0.054 1.369 -0.158 RESID 6 (L): -0.054 -0.267 1.239 -53.547 -1.558 -0.308 RESID 7 (F): 2.141 0.792 2.163 -1.569 2.533 0.796 RESID 8 (S): -2.060 0.379 -0.006 1.627 -1.138 -0.850 RESID 9 (Y): 2.095 -0.280 -1.400 1.673 0.906 0.179 RESID 10 (Q): -0.746 0.467 0.760 -0.354 0.551 0.881 RESID 11 (A): -0.819 -0.113 1.057 0.739 -0.701 0.247 RESID 12 (L): 1.539 -0.059 -1.357 -1.020 1.182 0.417 RESID 13 (Y): -1.905 0.118 -0.759 -1.910 0.114 -0.350 RESID 14 (S): -3.136 -0.338 0.349 0.140 0.249 -0.156 RESID 15 (Y): -4.603 0.129 -0.094 1.750 0.476 0.134 RESID 16 (I): 0.816 0.072 ----- -0.232 0.966 -0.487 RESID 17 (P): ----- -0.041 1.303 0.148 1.604 ----- RESID 18 (Q): 2.142 -0.076 -0.548 -0.909 0.570 0.561 RESID 19 (N): -5.992 -0.137 0.414 0.034 0.929 -1.161 RESID 20 (D): -2.682 0.097 -0.029 1.172 0.351 -0.105 RESID 21 (D): -2.334 0.251 0.517 -0.862 -0.564 0.095 RESID 22 (E): 1.135 0.319 -0.109 -0.089 0.582 -0.120 RESID 23 (L): 2.621 -0.267 -2.060 0.331 1.575 0.428 RESID 24 (E): -2.138 0.294 0.815 -0.531 -0.104 -0.363 RESID 25 (L): 1.327 -0.090 -0.182 0.051 1.280 0.333 RESID 26 (R): 2.433 0.174 -0.059 -54.519 -1.115 0.118 RESID 27 (D): -5.571 -0.726 -1.042 -0.242 0.137 -0.386 RESID 28 (G): -2.367 ----- 1.091 0.285 ----- -0.165 RESID 29 (D): 0.697 -0.213 -0.172 -53.867 -1.051 0.259 RESID 30 (I): -1.833 0.300 0.220 -0.698 -1.226 0.185 RESID 31 (V): -0.911 0.174 0.124 -1.076 1.174 0.265 RESID 32 (D): -2.683 0.579 0.799 0.491 -0.307 0.329 RESID 33 (V): 0.951 -0.376 -0.090 2.689 0.212 1.385 RESID 34 (M): 0.386 0.012 -0.947 -0.793 1.672 0.410 RESID 35 (E): -2.761 -0.135 -0.959 0.464 0.423 -0.205 RESID 36 (K): -1.616 -0.253 -0.214 -0.024 -0.099 0.056 RESID 37 (C): -2.177 0.113 -0.330 -0.544 0.019 -0.409 RESID 38 (D): 0.627 0.047 -0.292 0.253 -0.490 0.242 RESID 39 (D): -0.495 0.186 0.861 -0.073 -0.904 0.086 RESID 40 (G): -0.062 ----- 2.684 1.026 ----- 0.816 RESID 41 (W): 0.740 0.114 -0.565 2.807 -0.622 1.230 RESID 42 (F): -0.428 0.902 0.550 -4.014 1.234 0.654 RESID 43 (V): -0.097 -0.284 1.129 -0.885 1.093 -0.466 RESID 44 (G): -2.286 ----- -2.799 1.821 ----- -0.477 RESID 45 (T): -2.043 0.043 1.932 -0.362 -1.151 0.105 RESID 46 (S): 1.695 0.101 2.089 -0.633 -0.422 -0.011 RESID 47 (R): 0.117 0.151 0.207 0.931 -0.331 0.236 RESID 48 (R): 2.266 0.057 0.254 0.860 0.153 0.540 RESID 49 (T): -4.964 -0.040 2.169 -0.240 0.750 0.086 RESID 50 (K): -3.287 -0.091 0.429 0.634 -0.523 0.247 RESID 51 (Q): 2.817 -0.091 -1.474 1.051 -0.700 -0.134 RESID 52 (F): 0.003 0.134 1.146 -0.871 1.028 -0.099 RESID 53 (G): -2.483 ----- -0.961 0.289 ----- 0.091 RESID 54 (T): -4.342 0.572 -0.234 -1.447 1.488 0.000 RESID 55 (F): -4.220 -0.617 ----- 1.713 -3.462 -1.257 RESID 56 (P): ----- -1.700 0.923 -0.808 -0.500 ----- RESID 57 (G): 1.274 ----- -0.159 -0.291 ----- -0.444 RESID 58 (N): -2.762 0.089 0.617 0.297 -2.796 0.315 RESID 59 (Y): 2.092 -0.397 0.870 2.965 -0.384 0.095 RESID 60 (V): -4.536 0.300 -0.258 -0.957 0.350 0.022 RESID 61 (K): -1.369 0.474 ----- 0.265 1.759 0.243 RESID 62 (P): ----- -1.158 -0.375 -0.190 0.161 ----- RESID 63 (L): -2.453 0.045 -1.471 0.660 0.454 -0.309 RESID 64 (Y): 2.213 0.250 -1.529 -59.475 1.025 0.550 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 60 Average Difference: 0.799 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 58 Average Difference: -0.010 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 58 Average Difference: -0.110 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 16.186 ppm Count: 63 Average Difference: 4.456 +/- 15.686 ppm DATA CS_STAT_INFO CB RMS: 9.094 ppm Count: 58 Average Difference: 1.020 +/- 9.116 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 60 Average Difference: -0.066 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 114.740 0.362 RESID 2 (T): HA 4.421 4.421 4.591 -0.170 RESID 2 (T): C 174.670 174.670 173.917 0.753 RESID 2 (T): CA 0.000 0.000 61.607 -61.607 RESID 2 (T): CB 0.000 0.000 68.938 -68.938 RESID 2 (T): H 8.299 8.299 7.951 0.348 RESID 3 (S): N 117.894 117.894 117.796 0.098 RESID 3 (S): HA 4.437 4.437 4.803 -0.366 RESID 3 (S): CA 58.631 58.631 57.908 0.723 RESID 3 (S): CB 63.886 63.886 63.412 0.474 RESID 3 (S): H 8.364 8.364 8.059 0.305 RESID 4 (Q): N 122.020 122.020 124.284 -2.264 RESID 4 (Q): HA 4.338 4.338 4.534 -0.196 RESID 4 (Q): CA 56.038 56.038 55.032 1.006 RESID 4 (Q): CB 29.636 29.636 30.402 -0.766 RESID 4 (Q): H 8.403 8.403 8.367 0.036 RESID 5 (D): N 121.296 121.296 121.308 -0.012 RESID 5 (D): HA 4.568 4.568 4.474 0.094 RESID 5 (D): C 175.558 175.558 175.471 0.087 RESID 5 (D): CA 54.664 54.664 55.383 -0.719 RESID 5 (D): CB 41.320 41.320 39.950 1.370 RESID 5 (D): H 8.268 8.268 8.554 -0.286 RESID 6 (L): N 121.230 121.230 122.028 -0.798 RESID 6 (L): HA 4.316 4.316 4.660 -0.344 RESID 6 (L): C 176.489 176.489 175.155 1.334 RESID 6 (L): CA 0.000 0.000 53.962 -53.962 RESID 6 (L): CB 42.830 42.830 43.529 -0.699 RESID 6 (L): H 7.833 7.833 8.136 -0.303 RESID 7 (F): N 119.516 119.516 116.448 3.068 RESID 7 (F): HA 4.897 4.897 4.058 0.839 RESID 7 (F): C 175.228 175.228 173.690 1.538 RESID 7 (F): CA 57.049 57.049 59.082 -2.033 RESID 7 (F): CB 40.687 40.687 37.659 3.028 RESID 7 (F): H 8.285 8.285 7.705 0.580 RESID 8 (S): N 117.412 117.412 117.672 -0.260 RESID 8 (S): HA 5.364 5.364 4.883 0.481 RESID 8 (S): C 173.206 173.206 173.226 -0.020 RESID 8 (S): CA 58.572 58.572 57.745 0.827 RESID 8 (S): CB 64.695 64.695 65.622 -0.927 RESID 8 (S): H 8.256 8.256 8.645 -0.389 RESID 9 (Y): N 123.596 123.596 122.323 1.273 RESID 9 (Y): HA 5.079 5.079 5.320 -0.241 RESID 9 (Y): C 173.446 173.446 174.757 -1.311 RESID 9 (Y): CA 56.844 56.844 55.287 1.557 RESID 9 (Y): CB 42.746 42.746 41.428 1.318 RESID 9 (Y): H 9.285 9.285 9.100 0.185 RESID 10 (Q): N 120.038 120.038 120.870 -0.832 RESID 10 (Q): HA 5.486 5.486 5.131 0.355 RESID 10 (Q): C 175.648 175.648 174.972 0.676 RESID 10 (Q): CA 53.377 53.377 53.623 -0.246 RESID 10 (Q): CB 33.081 33.081 32.718 0.363 RESID 10 (Q): H 9.509 9.509 8.881 0.628 RESID 11 (A): N 128.248 128.248 128.897 -0.649 RESID 11 (A): HA 4.722 4.722 4.642 0.080 RESID 11 (A): C 178.266 178.266 177.237 1.029 RESID 11 (A): CA 52.723 52.723 52.300 0.423 RESID 11 (A): CB 19.046 19.046 19.645 -0.599 RESID 11 (A): H 9.584 9.584 9.300 0.284 RESID 12 (L): N 126.548 126.548 125.701 0.847 RESID 12 (L): HA 4.064 4.064 4.354 -0.290 RESID 12 (L): C 175.182 175.182 177.370 -2.188 RESID 12 (L): CA 55.373 55.373 57.719 -2.346 RESID 12 (L): CB 43.758 43.758 42.781 0.978 RESID 12 (L): H 9.298 9.298 8.976 0.322 RESID 13 (Y): N 112.997 112.997 110.699 2.298 RESID 13 (Y): HA 4.814 4.814 5.073 -0.259 RESID 13 (Y): C 173.882 173.882 174.188 -0.306 RESID 13 (Y): CA 53.835 53.835 54.848 -1.013 RESID 13 (Y): CB 42.324 42.324 40.241 2.083 RESID 13 (Y): H 7.115 7.115 7.285 -0.170 RESID 14 (S): N 113.679 113.679 116.206 -2.527 RESID 14 (S): HA 4.424 4.424 4.449 -0.025 RESID 14 (S): C 173.315 173.315 173.158 0.157 RESID 14 (S): CA 58.675 58.675 59.487 -0.812 RESID 14 (S): CB 63.973 63.973 63.896 0.077 RESID 14 (S): H 8.367 8.367 8.547 -0.180 RESID 15 (Y): N 123.628 123.628 126.289 -2.661 RESID 15 (Y): HA 4.682 4.682 4.511 0.171 RESID 15 (Y): C 173.334 173.334 173.398 -0.064 RESID 15 (Y): CA 58.746 58.746 57.274 1.472 RESID 15 (Y): CB 42.071 42.071 41.780 0.291 RESID 15 (Y): H 9.012 9.012 9.049 -0.037 RESID 16 (I): N 129.105 129.105 127.966 1.139 RESID 16 (I): HA 4.369 4.369 4.149 0.220 RESID 16 (I): CA 56.482 56.482 56.122 0.360 RESID 16 (I): CB 37.995 37.995 37.345 0.650 RESID 16 (I): H 7.493 7.493 7.665 -0.172 RESID 17 (P): HA 4.447 4.447 4.428 0.019 RESID 17 (P): C 177.502 177.502 176.559 0.943 RESID 17 (P): CA 63.106 63.106 62.582 0.524 RESID 17 (P): CB 34.053 34.053 32.143 1.910 RESID 18 (Q): N 120.769 120.769 120.643 0.126 RESID 18 (Q): HA 4.284 4.284 4.289 -0.005 RESID 18 (Q): C 175.436 175.436 176.102 -0.666 RESID 18 (Q): CA 55.065 55.065 55.964 -0.899 RESID 18 (Q): CB 30.401 30.401 29.314 1.087 RESID 18 (Q): H 9.296 9.296 8.539 0.757 RESID 19 (N): N 113.052 113.052 119.145 -6.093 RESID 19 (N): HA 4.787 4.787 4.976 -0.189 RESID 19 (N): C 175.773 175.773 174.812 0.961 RESID 19 (N): CA 52.239 52.239 52.469 -0.231 RESID 19 (N): CB 41.637 41.637 41.339 0.298 RESID 19 (N): H 7.493 7.493 7.974 -0.481 RESID 20 (D): N 118.402 118.402 118.836 -0.434 RESID 20 (D): HA 4.554 4.554 4.488 0.066 RESID 20 (D): C 176.051 176.051 176.221 -0.170 RESID 20 (D): CA 56.688 56.688 55.807 0.881 RESID 20 (D): CB 40.775 40.775 40.664 0.111 RESID 20 (D): H 8.682 8.682 8.914 -0.232 RESID 21 (D): N 116.989 116.989 119.292 -2.303 RESID 21 (D): HA 4.808 4.808 4.643 0.165 RESID 21 (D): C 176.439 176.439 175.774 0.665 RESID 21 (D): CA 54.362 54.362 54.748 -0.386 RESID 21 (D): CB 40.707 40.707 41.393 -0.686 RESID 21 (D): H 8.576 8.576 8.400 0.176 RESID 22 (E): N 119.572 119.572 118.536 1.036 RESID 22 (E): HA 5.290 5.290 4.981 0.309 RESID 22 (E): C 175.427 175.427 175.750 -0.323 RESID 22 (E): CA 55.243 55.243 55.430 -0.187 RESID 22 (E): CB 32.529 32.529 31.676 0.853 RESID 22 (E): H 7.529 7.529 7.405 0.124 RESID 23 (L): N 124.349 124.349 121.399 2.950 RESID 23 (L): HA 4.355 4.355 4.556 -0.202 RESID 23 (L): C 173.919 173.919 175.765 -1.846 RESID 23 (L): CA 53.322 53.322 53.493 -0.171 RESID 23 (L): CB 45.768 45.768 43.844 1.924 RESID 23 (L): H 8.799 8.799 8.570 0.229 RESID 24 (E): N 122.615 122.615 125.292 -2.677 RESID 24 (E): HA 4.551 4.551 4.294 0.257 RESID 24 (E): C 176.413 176.413 175.828 0.585 RESID 24 (E): CA 56.379 56.379 56.252 0.127 RESID 24 (E): CB 29.971 29.971 29.955 0.016 RESID 24 (E): H 8.078 8.078 8.351 -0.273 RESID 25 (L): N 125.666 125.666 125.896 -0.230 RESID 25 (L): HA 4.637 4.637 4.567 0.070 RESID 25 (L): C 176.236 176.236 176.361 -0.125 RESID 25 (L): CA 53.699 53.699 54.201 -0.502 RESID 25 (L): CB 45.305 45.305 43.176 2.129 RESID 25 (L): H 8.697 8.697 7.944 0.753 RESID 26 (R): N 124.689 124.689 123.893 0.796 RESID 26 (R): HA 4.750 4.750 4.478 0.272 RESID 26 (R): C 174.830 174.830 174.903 -0.073 RESID 26 (R): CA 0.000 0.000 54.421 -54.421 RESID 26 (R): CB 32.685 32.685 33.336 -0.651 RESID 26 (R): H 8.695 8.695 8.702 -0.007 RESID 27 (D): N 121.139 121.139 126.870 -5.731 RESID 27 (D): HA 3.495 3.495 4.285 -0.790 RESID 27 (D): C 176.106 176.106 176.989 -0.883 RESID 27 (D): CA 56.136 56.136 56.915 -0.779 RESID 27 (D): CB 40.327 40.327 40.486 -0.159 RESID 27 (D): H 8.218 8.218 8.510 -0.292 RESID 28 (G): N 113.430 113.430 115.397 -1.967 RESID 28 (G): C 174.968 174.968 174.113 0.855 RESID 28 (G): CA 45.033 45.033 44.693 0.340 RESID 28 (G): H 8.563 8.563 8.275 0.288 RESID 29 (D): N 122.391 122.391 121.415 0.976 RESID 29 (D): HA 4.510 4.510 4.679 -0.169 RESID 29 (D): C 175.229 175.229 174.963 0.266 RESID 29 (D): CA 0.000 0.000 54.103 -54.103 RESID 29 (D): CB 41.609 41.609 42.523 -0.914 RESID 29 (D): H 8.469 8.469 8.086 0.383 RESID 30 (I): N 121.551 121.551 122.664 -1.113 RESID 30 (I): HA 5.027 5.027 4.906 0.121 RESID 30 (I): C 175.466 175.466 175.188 0.278 RESID 30 (I): CA 60.038 60.038 60.843 -0.805 RESID 30 (I): CB 38.343 38.343 40.255 -1.911 RESID 30 (I): H 8.630 8.630 8.467 0.163 RESID 31 (V): N 126.077 126.077 127.415 -1.338 RESID 31 (V): HA 4.861 4.861 4.888 -0.027 RESID 31 (V): C 174.298 174.298 174.532 -0.234 RESID 31 (V): CA 59.348 59.348 60.792 -1.444 RESID 31 (V): CB 35.556 35.556 34.618 0.938 RESID 31 (V): H 9.325 9.325 9.243 0.082 RESID 32 (D): N 125.845 125.845 129.019 -3.174 RESID 32 (D): HA 5.399 5.399 4.829 0.570 RESID 32 (D): C 175.878 175.878 175.164 0.714 RESID 32 (D): CA 54.058 54.058 54.341 -0.283 RESID 32 (D): CB 42.186 42.186 41.680 0.506 RESID 32 (D): H 8.648 8.648 8.419 0.229 RESID 33 (V): N 127.691 127.691 126.078 1.613 RESID 33 (V): HA 4.225 4.225 4.480 -0.255 RESID 33 (V): C 174.990 174.990 175.082 -0.092 RESID 33 (V): CA 64.187 64.187 61.704 2.483 RESID 33 (V): CB 33.269 33.269 32.681 0.588 RESID 33 (V): H 9.417 9.417 7.910 1.507 RESID 34 (M): N 126.727 126.727 126.796 -0.069 RESID 34 (M): HA 4.676 4.676 4.787 -0.111 RESID 34 (M): C 175.448 175.448 176.092 -0.644 RESID 34 (M): CA 56.116 56.116 56.190 -0.074 RESID 34 (M): CB 35.470 35.470 34.351 1.119 RESID 34 (M): H 9.372 9.372 8.908 0.464 RESID 35 (E): N 118.079 118.079 121.309 -3.230 RESID 35 (E): HA 4.521 4.521 4.638 -0.117 RESID 35 (E): C 173.316 173.316 174.631 -1.315 RESID 35 (E): CA 55.788 55.788 55.303 0.485 RESID 35 (E): CB 33.524 33.524 32.584 0.940 RESID 35 (E): H 7.739 7.739 7.934 -0.195 RESID 36 (K): N 124.081 124.081 125.753 -1.672 RESID 36 (K): HA 4.430 4.430 4.717 -0.287 RESID 36 (K): C 175.797 175.797 175.867 -0.070 RESID 36 (K): CA 55.560 55.560 55.387 0.173 RESID 36 (K): CB 32.974 32.974 33.237 -0.263 RESID 36 (K): H 8.577 8.577 8.526 0.051 RESID 37 (C): N 122.585 122.585 124.238 -1.653 RESID 37 (C): HA 4.599 4.599 4.511 0.088 RESID 37 (C): C 176.540 176.540 176.675 -0.135 RESID 37 (C): CA 58.542 58.542 59.413 -0.872 RESID 37 (C): CB 29.399 29.399 29.092 0.307 RESID 37 (C): H 8.675 8.675 9.001 -0.326 RESID 38 (D): N 123.650 123.650 121.044 2.606 RESID 38 (D): HA 4.435 4.435 4.419 0.016 RESID 38 (D): C 176.151 176.151 176.274 -0.123 RESID 38 (D): CA 56.722 56.722 56.145 0.577 RESID 38 (D): CB 40.498 40.498 41.064 -0.566 RESID 38 (D): H 9.039 9.039 8.847 0.192 RESID 39 (D): N 117.104 117.104 116.522 0.582 RESID 39 (D): HA 4.558 4.558 4.318 0.240 RESID 39 (D): C 177.152 177.152 176.467 0.685 RESID 39 (D): CA 53.457 53.457 53.491 -0.034 RESID 39 (D): CB 40.102 40.102 40.439 -0.337 RESID 39 (D): H 8.029 8.029 7.925 0.104 RESID 40 (G): N 106.440 106.440 105.879 0.561 RESID 40 (G): C 174.808 174.808 172.566 2.242 RESID 40 (G): CA 45.336 45.336 44.017 1.319 RESID 40 (G): H 8.068 8.068 7.181 0.887 RESID 41 (W): N 122.773 122.773 122.245 0.528 RESID 41 (W): HA 4.315 4.315 4.175 0.140 RESID 41 (W): C 174.465 174.465 174.872 -0.407 RESID 41 (W): CA 58.274 58.274 55.930 2.344 RESID 41 (W): CB 27.994 27.994 29.061 -1.067 RESID 41 (W): H 8.081 8.081 7.415 0.666 RESID 42 (F): N 120.693 120.693 120.384 0.309 RESID 42 (F): HA 5.341 5.341 4.691 0.650 RESID 42 (F): C 175.553 175.553 174.638 0.915 RESID 42 (F): CA 52.264 52.264 55.808 -3.544 RESID 42 (F): CB 41.401 41.401 41.269 0.132 RESID 42 (F): H 8.665 8.665 8.575 0.090 RESID 43 (V): N 119.702 119.702 120.089 -0.387 RESID 43 (V): HA 4.656 4.656 4.960 -0.304 RESID 43 (V): C 176.743 176.743 175.500 1.243 RESID 43 (V): CA 60.952 60.952 61.554 -0.603 RESID 43 (V): CB 34.578 34.578 33.729 0.849 RESID 43 (V): H 8.644 8.644 9.092 -0.448 RESID 44 (G): N 113.197 113.197 115.311 -2.114 RESID 44 (G): C 169.281 169.281 172.072 -2.791 RESID 44 (G): CA 46.949 46.949 45.003 1.946 RESID 44 (G): H 8.932 8.932 9.323 -0.391 RESID 45 (T): N 112.783 112.783 114.811 -2.028 RESID 45 (T): HA 5.559 5.559 5.484 0.075 RESID 45 (T): C 175.202 175.202 173.347 1.855 RESID 45 (T): CA 60.470 60.470 60.807 -0.337 RESID 45 (T): CB 71.148 71.148 72.247 -1.099 RESID 45 (T): H 8.501 8.501 8.229 0.272 RESID 46 (S): N 120.544 120.544 119.539 1.005 RESID 46 (S): HA 4.544 4.544 4.511 0.033 RESID 46 (S): C 176.997 176.997 174.774 2.223 RESID 46 (S): CA 56.959 56.959 57.782 -0.823 RESID 46 (S): CB 63.941 63.941 64.147 -0.206 RESID 46 (S): H 8.637 8.637 8.673 -0.036 RESID 47 (R): N 129.066 129.066 129.198 -0.132 RESID 47 (R): HA 4.266 4.266 4.099 0.167 RESID 47 (R): C 177.356 177.356 177.228 0.128 RESID 47 (R): CA 59.508 59.508 58.272 1.236 RESID 47 (R): CB 30.116 30.116 30.425 -0.309 RESID 47 (R): H 9.086 9.086 8.935 0.151 RESID 48 (R): N 118.892 118.892 117.121 1.771 RESID 48 (R): HA 4.273 4.273 4.202 0.071 RESID 48 (R): C 177.895 177.895 177.378 0.517 RESID 48 (R): CA 59.240 59.240 58.453 0.787 RESID 48 (R): CB 30.911 30.911 30.637 0.274 RESID 48 (R): H 8.533 8.533 7.911 0.622 RESID 49 (T): N 105.127 105.127 109.707 -4.580 RESID 49 (T): HA 4.375 4.375 4.416 -0.041 RESID 49 (T): C 176.037 176.037 173.626 2.411 RESID 49 (T): CA 61.513 61.513 61.647 -0.134 RESID 49 (T): CB 70.686 70.686 70.024 0.662 RESID 49 (T): H 7.809 7.809 7.671 0.138 RESID 50 (K): N 115.682 115.682 119.136 -3.454 RESID 50 (K): HA 4.096 4.096 4.137 -0.041 RESID 50 (K): C 175.503 175.503 174.871 0.632 RESID 50 (K): CA 57.925 57.925 57.281 0.644 RESID 50 (K): CB 29.210 29.210 29.433 -0.223 RESID 50 (K): H 8.037 8.037 8.063 -0.026 RESID 51 (Q): N 118.240 118.240 115.619 2.621 RESID 51 (Q): HA 4.445 4.445 4.550 -0.105 RESID 51 (Q): C 173.051 173.051 174.568 -1.517 RESID 51 (Q): CA 55.634 55.634 54.392 1.242 RESID 51 (Q): CB 29.853 29.853 30.714 -0.861 RESID 51 (Q): H 7.763 7.763 7.539 0.224 RESID 52 (F): N 122.141 122.141 123.107 -0.966 RESID 52 (F): HA 5.695 5.695 5.519 0.176 RESID 52 (F): C 175.869 175.869 174.622 1.247 RESID 52 (F): CA 55.531 55.531 56.451 -0.920 RESID 52 (F): CB 43.175 43.175 41.909 1.266 RESID 52 (F): H 8.566 8.566 8.744 -0.178 RESID 53 (G): N 112.949 112.949 115.598 -2.649 RESID 53 (G): C 170.867 170.867 171.857 -0.990 RESID 53 (G): CA 45.757 45.757 45.465 0.292 RESID 53 (G): H 8.561 8.561 8.470 0.091 RESID 54 (T): N 112.887 112.887 116.685 -3.798 RESID 54 (T): HA 5.973 5.973 5.385 0.588 RESID 54 (T): C 173.257 173.257 173.002 0.255 RESID 54 (T): CA 58.605 58.605 59.985 -1.380 RESID 54 (T): CB 71.662 71.662 70.468 1.194 RESID 54 (T): H 8.493 8.493 8.108 0.385 RESID 55 (F): N 120.587 120.587 122.448 -1.861 RESID 55 (F): HA 4.642 4.642 5.201 -0.559 RESID 55 (F): CA 55.409 55.409 54.566 0.843 RESID 55 (F): CB 36.711 36.711 40.382 -3.671 RESID 55 (F): H 8.254 8.254 9.405 -1.151 RESID 56 (P): HA 2.804 2.804 4.424 -1.620 RESID 56 (P): C 178.203 178.203 176.959 1.244 RESID 56 (P): CA 62.073 62.073 62.930 -0.857 RESID 56 (P): CB 30.616 30.616 30.993 -0.377 RESID 57 (G): N 112.103 112.103 111.251 0.852 RESID 57 (G): C 174.153 174.153 174.101 0.052 RESID 57 (G): CA 45.295 45.295 44.971 0.324 RESID 57 (G): H 7.812 7.812 8.153 -0.341 RESID 58 (N): N 113.060 113.060 116.601 -3.541 RESID 58 (N): HA 4.602 4.602 4.635 -0.033 RESID 58 (N): C 175.621 175.621 175.146 0.475 RESID 58 (N): CA 53.590 53.590 53.284 0.306 RESID 58 (N): CB 36.235 36.235 39.279 -3.044 RESID 58 (N): H 8.024 8.024 7.598 0.426 RESID 59 (Y): N 118.964 118.964 116.682 2.282 RESID 59 (Y): HA 4.477 4.477 4.470 0.007 RESID 59 (Y): C 175.251 175.251 174.022 1.229 RESID 59 (Y): CA 59.528 59.528 55.912 3.616 RESID 59 (Y): CB 38.319 38.319 38.390 -0.071 RESID 59 (Y): H 7.782 7.782 7.562 0.220 RESID 60 (V): N 108.904 108.904 112.484 -3.580 RESID 60 (V): HA 5.509 5.509 4.993 0.516 RESID 60 (V): C 173.950 173.950 174.260 -0.310 RESID 60 (V): CA 58.301 58.301 58.959 -0.658 RESID 60 (V): CB 36.827 36.827 36.880 -0.053 RESID 60 (V): H 7.512 7.512 7.201 0.311 RESID 61 (K): N 118.497 118.497 119.506 -1.009 RESID 61 (K): HA 5.267 5.267 4.789 0.478 RESID 61 (K): CA 52.637 52.637 52.368 0.269 RESID 61 (K): CB 34.793 34.793 33.624 1.169 RESID 61 (K): H 8.980 8.980 8.879 0.101 RESID 62 (P): HA 3.619 3.619 4.951 -1.332 RESID 62 (P): C 176.069 176.069 176.424 -0.355 RESID 62 (P): CA 63.271 63.271 63.128 0.143 RESID 62 (P): CB 31.976 31.976 32.119 -0.143 RESID 63 (L): N 122.887 122.887 125.612 -2.725 RESID 63 (L): HA 4.240 4.240 4.331 -0.091 RESID 63 (L): C 176.177 176.177 178.032 -1.855 RESID 63 (L): CA 54.882 54.882 54.049 0.833 RESID 63 (L): CB 42.964 42.964 42.573 0.391 RESID 63 (L): H 7.961 7.961 8.283 -0.322 RESID 64 (Y): N 120.687 120.687 118.088 2.599 RESID 64 (Y): HA 4.552 4.552 4.372 0.180 RESID 64 (Y): C 175.025 175.025 176.216 -1.191 RESID 64 (Y): CA 0.000 0.000 59.013 -59.013 RESID 64 (Y): CB 38.767 38.767 38.158 0.609 RESID 64 (Y): H 8.085 8.085 8.316 -0.231 N HA C CA CB H RESID 3 (S): 0.098 -0.366 ----- 0.723 0.474 0.305 RESID 4 (Q): -2.264 -0.196 ----- 1.006 -0.766 0.036 RESID 5 (D): -0.012 0.094 0.087 -0.719 1.370 -0.286 RESID 6 (L): -0.798 -0.344 1.334 -53.962 -0.699 -0.303 RESID 7 (F): 3.068 0.839 1.538 -2.033 3.028 0.580 RESID 8 (S): -0.260 0.481 -0.020 0.827 -0.927 -0.389 RESID 9 (Y): 1.273 -0.241 -1.311 1.557 1.318 0.185 RESID 10 (Q): -0.832 0.355 0.676 -0.246 0.363 0.628 RESID 11 (A): -0.649 0.080 1.029 0.423 -0.599 0.284 RESID 12 (L): 0.847 -0.290 -2.188 -2.346 0.978 0.322 RESID 13 (Y): 2.298 -0.259 -0.306 -1.013 2.083 -0.170 RESID 14 (S): -2.527 -0.025 0.157 -0.812 0.077 -0.180 RESID 15 (Y): -2.661 0.171 -0.064 1.472 0.291 -0.037 RESID 16 (I): 1.139 0.220 ----- 0.360 0.650 -0.172 RESID 17 (P): ----- 0.019 0.943 0.524 1.910 ----- RESID 18 (Q): 0.126 -0.005 -0.666 -0.899 1.087 0.757 RESID 19 (N): -6.093 -0.189 0.961 -0.231 0.298 -0.481 RESID 20 (D): -0.434 0.066 -0.170 0.881 0.111 -0.232 RESID 21 (D): -2.303 0.165 0.665 -0.386 -0.686 0.176 RESID 22 (E): 1.036 0.309 -0.323 -0.187 0.853 0.124 RESID 23 (L): 2.950 -0.202 -1.846 -0.171 1.924 0.229 RESID 24 (E): -2.677 0.257 0.585 0.127 0.016 -0.273 RESID 25 (L): -0.230 0.070 -0.125 -0.502 2.129 0.753 RESID 26 (R): 0.796 0.272 -0.073 -54.421 -0.651 -0.007 RESID 27 (D): -5.731 -0.790 -0.883 -0.779 -0.159 -0.292 RESID 28 (G): -1.967 ----- 0.855 0.340 ----- 0.288 RESID 29 (D): 0.976 -0.169 0.266 -54.103 -0.914 0.383 RESID 30 (I): -1.113 0.121 0.278 -0.805 -1.911 0.163 RESID 31 (V): -1.338 -0.027 -0.234 -1.444 0.938 0.082 RESID 32 (D): -3.174 0.570 0.714 -0.283 0.506 0.229 RESID 33 (V): 1.613 -0.255 -0.092 2.483 0.588 1.507 RESID 34 (M): -0.069 -0.111 -0.644 -0.074 1.119 0.464 RESID 35 (E): -3.230 -0.117 -1.315 0.485 0.940 -0.195 RESID 36 (K): -1.672 -0.287 -0.070 0.173 -0.263 0.051 RESID 37 (C): -1.653 0.088 -0.135 -0.872 0.307 -0.326 RESID 38 (D): 2.606 0.016 -0.123 0.577 -0.566 0.192 RESID 39 (D): 0.582 0.240 0.685 -0.034 -0.337 0.104 RESID 40 (G): 0.561 ----- 2.242 1.319 ----- 0.887 RESID 41 (W): 0.528 0.140 -0.407 2.344 -1.067 0.666 RESID 42 (F): 0.309 0.650 0.915 -3.544 0.132 0.090 RESID 43 (V): -0.387 -0.304 1.243 -0.603 0.849 -0.448 RESID 44 (G): -2.114 ----- -2.791 1.946 ----- -0.391 RESID 45 (T): -2.028 0.075 1.855 -0.337 -1.099 0.272 RESID 46 (S): 1.005 0.033 2.223 -0.823 -0.206 -0.036 RESID 47 (R): -0.132 0.167 0.128 1.236 -0.309 0.151 RESID 48 (R): 1.771 0.071 0.517 0.787 0.274 0.622 RESID 49 (T): -4.580 -0.041 2.411 -0.134 0.662 0.138 RESID 50 (K): -3.454 -0.041 0.632 0.644 -0.223 -0.026 RESID 51 (Q): 2.621 -0.105 -1.517 1.242 -0.861 0.224 RESID 52 (F): -0.966 0.176 1.247 -0.920 1.266 -0.178 RESID 53 (G): -2.649 ----- -0.990 0.292 ----- 0.091 RESID 54 (T): -3.798 0.588 0.255 -1.380 1.194 0.385 RESID 55 (F): -1.861 -0.559 ----- 0.843 -3.671 -1.151 RESID 56 (P): ----- -1.620 1.244 -0.857 -0.377 ----- RESID 57 (G): 0.852 ----- 0.052 0.324 ----- -0.341 RESID 58 (N): -3.541 -0.033 0.475 0.306 -3.044 0.426 RESID 59 (Y): 2.282 0.007 1.229 3.616 -0.071 0.220 RESID 60 (V): -3.580 0.516 -0.310 -0.658 -0.053 0.311 RESID 61 (K): -1.009 0.478 ----- 0.269 1.169 0.101 RESID 62 (P): ----- -1.332 -0.355 0.143 -0.143 ----- RESID 63 (L): -2.725 -0.091 -1.855 0.833 0.391 -0.322 RESID 64 (Y): 2.599 0.180 -1.191 -59.013 0.609 -0.231 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 60 Average Difference: 0.704 +/- 2.146 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 58 Average Difference: 0.011 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 58 Average Difference: -0.141 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 16.015 ppm Count: 63 Average Difference: 4.414 +/- 15.519 ppm DATA CS_STAT_INFO CB RMS: 9.125 ppm Count: 58 Average Difference: 1.011 +/- 9.148 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 60 Average Difference: -0.105 +/- 0.409 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 116.004 -0.902 RESID 2 (T): HA 4.421 4.421 4.722 -0.301 RESID 2 (T): C 174.670 174.670 175.081 -0.411 RESID 2 (T): CA 0.000 0.000 61.543 -61.543 RESID 2 (T): CB 0.000 0.000 70.090 -70.090 RESID 2 (T): H 8.299 8.299 7.925 0.374 RESID 3 (S): N 117.894 117.894 118.765 -0.871 RESID 3 (S): HA 4.437 4.437 4.396 0.041 RESID 3 (S): CA 58.631 58.631 58.246 0.385 RESID 3 (S): CB 63.886 63.886 63.831 0.055 RESID 3 (S): H 8.364 8.364 8.549 -0.185 RESID 4 (Q): N 122.020 122.020 121.294 0.726 RESID 4 (Q): HA 4.338 4.338 3.970 0.368 RESID 4 (Q): CA 56.038 56.038 57.817 -1.779 RESID 4 (Q): CB 29.636 29.636 28.018 1.618 RESID 4 (Q): H 8.403 8.403 8.223 0.180 RESID 5 (D): N 121.296 121.296 120.917 0.379 RESID 5 (D): HA 4.568 4.568 4.922 -0.354 RESID 5 (D): C 175.558 175.558 175.573 -0.015 RESID 5 (D): CA 54.664 54.664 53.630 1.034 RESID 5 (D): CB 41.320 41.320 42.483 -1.163 RESID 5 (D): H 8.268 8.268 8.465 -0.197 RESID 6 (L): N 121.230 121.230 126.650 -5.420 RESID 6 (L): HA 4.316 4.316 4.452 -0.136 RESID 6 (L): C 176.489 176.489 175.252 1.237 RESID 6 (L): CA 0.000 0.000 54.316 -54.316 RESID 6 (L): CB 42.830 42.830 40.994 1.836 RESID 6 (L): H 7.833 7.833 8.596 -0.763 RESID 7 (F): N 119.516 119.516 123.187 -3.671 RESID 7 (F): HA 4.897 4.897 4.228 0.669 RESID 7 (F): C 175.228 175.228 174.461 0.767 RESID 7 (F): CA 57.049 57.049 59.251 -2.202 RESID 7 (F): CB 40.687 40.687 39.593 1.093 RESID 7 (F): H 8.285 8.285 8.473 -0.188 RESID 8 (S): N 117.412 117.412 118.593 -1.181 RESID 8 (S): HA 5.364 5.364 4.853 0.511 RESID 8 (S): C 173.206 173.206 172.566 0.640 RESID 8 (S): CA 58.572 58.572 56.400 2.172 RESID 8 (S): CB 64.695 64.695 65.499 -0.804 RESID 8 (S): H 8.256 8.256 8.055 0.201 RESID 9 (Y): N 123.596 123.596 121.739 1.857 RESID 9 (Y): HA 5.079 5.079 5.379 -0.300 RESID 9 (Y): C 173.446 173.446 174.659 -1.213 RESID 9 (Y): CA 56.844 56.844 55.166 1.678 RESID 9 (Y): CB 42.746 42.746 42.112 0.634 RESID 9 (Y): H 9.285 9.285 9.228 0.057 RESID 10 (Q): N 120.038 120.038 120.595 -0.557 RESID 10 (Q): HA 5.486 5.486 5.035 0.451 RESID 10 (Q): C 175.648 175.648 174.901 0.747 RESID 10 (Q): CA 53.377 53.377 53.763 -0.386 RESID 10 (Q): CB 33.081 33.081 32.682 0.399 RESID 10 (Q): H 9.509 9.509 8.971 0.538 RESID 11 (A): N 128.248 128.248 128.981 -0.733 RESID 11 (A): HA 4.722 4.722 4.699 0.023 RESID 11 (A): C 178.266 178.266 177.111 1.155 RESID 11 (A): CA 52.723 52.723 52.187 0.536 RESID 11 (A): CB 19.046 19.046 19.745 -0.699 RESID 11 (A): H 9.584 9.584 9.241 0.343 RESID 12 (L): N 126.548 126.548 124.501 2.047 RESID 12 (L): HA 4.064 4.064 4.068 -0.004 RESID 12 (L): C 175.182 175.182 176.646 -1.464 RESID 12 (L): CA 55.373 55.373 56.313 -0.940 RESID 12 (L): CB 43.758 43.758 42.569 1.189 RESID 12 (L): H 9.298 9.298 8.773 0.525 RESID 13 (Y): N 112.997 112.997 114.754 -1.757 RESID 13 (Y): HA 4.814 4.814 4.767 0.047 RESID 13 (Y): C 173.882 173.882 174.472 -0.590 RESID 13 (Y): CA 53.835 53.835 55.960 -2.125 RESID 13 (Y): CB 42.324 42.324 41.363 0.961 RESID 13 (Y): H 7.115 7.115 7.494 -0.379 RESID 14 (S): N 113.679 113.679 116.674 -2.995 RESID 14 (S): HA 4.424 4.424 4.663 -0.239 RESID 14 (S): C 173.315 173.315 172.974 0.341 RESID 14 (S): CA 58.675 58.675 58.604 0.071 RESID 14 (S): CB 63.973 63.973 63.428 0.545 RESID 14 (S): H 8.367 8.367 8.556 -0.189 RESID 15 (Y): N 123.628 123.628 128.294 -4.666 RESID 15 (Y): HA 4.682 4.682 4.519 0.163 RESID 15 (Y): C 173.334 173.334 173.613 -0.279 RESID 15 (Y): CA 58.746 58.746 57.039 1.707 RESID 15 (Y): CB 42.071 42.071 41.241 0.830 RESID 15 (Y): H 9.012 9.012 8.771 0.241 RESID 16 (I): N 129.105 129.105 129.262 -0.157 RESID 16 (I): HA 4.369 4.369 4.239 0.130 RESID 16 (I): CA 56.482 56.482 56.255 0.227 RESID 16 (I): CB 37.995 37.995 36.624 1.371 RESID 16 (I): H 7.493 7.493 7.959 -0.466 RESID 17 (P): HA 4.447 4.447 4.408 0.039 RESID 17 (P): C 177.502 177.502 176.220 1.282 RESID 17 (P): CA 63.106 63.106 62.856 0.250 RESID 17 (P): CB 34.053 34.053 32.198 1.855 RESID 18 (Q): N 120.769 120.769 119.212 1.557 RESID 18 (Q): HA 4.284 4.284 4.241 0.043 RESID 18 (Q): C 175.436 175.436 176.006 -0.570 RESID 18 (Q): CA 55.065 55.065 56.608 -1.544 RESID 18 (Q): CB 30.401 30.401 29.707 0.694 RESID 18 (Q): H 9.296 9.296 8.834 0.462 RESID 19 (N): N 113.052 113.052 118.442 -5.390 RESID 19 (N): HA 4.787 4.787 4.908 -0.121 RESID 19 (N): C 175.773 175.773 174.679 1.094 RESID 19 (N): CA 52.239 52.239 52.369 -0.130 RESID 19 (N): CB 41.637 41.637 41.246 0.391 RESID 19 (N): H 7.493 7.493 8.735 -1.242 RESID 20 (D): N 118.402 118.402 120.806 -2.404 RESID 20 (D): HA 4.554 4.554 4.548 0.006 RESID 20 (D): C 176.051 176.051 175.517 0.534 RESID 20 (D): CA 56.688 56.688 55.685 1.002 RESID 20 (D): CB 40.775 40.775 40.380 0.395 RESID 20 (D): H 8.682 8.682 8.847 -0.165 RESID 21 (D): N 116.989 116.989 119.689 -2.700 RESID 21 (D): HA 4.808 4.808 4.680 0.128 RESID 21 (D): C 176.439 176.439 175.502 0.937 RESID 21 (D): CA 54.362 54.362 53.908 0.454 RESID 21 (D): CB 40.707 40.707 42.001 -1.294 RESID 21 (D): H 8.576 8.576 8.232 0.344 RESID 22 (E): N 119.572 119.572 118.965 0.607 RESID 22 (E): HA 5.290 5.290 4.949 0.341 RESID 22 (E): C 175.427 175.427 175.754 -0.327 RESID 22 (E): CA 55.243 55.243 55.441 -0.198 RESID 22 (E): CB 32.529 32.529 31.849 0.680 RESID 22 (E): H 7.529 7.529 7.636 -0.107 RESID 23 (L): N 124.349 124.349 121.467 2.882 RESID 23 (L): HA 4.355 4.355 4.654 -0.299 RESID 23 (L): C 173.919 173.919 175.933 -2.014 RESID 23 (L): CA 53.322 53.322 53.314 0.008 RESID 23 (L): CB 45.768 45.768 44.157 1.611 RESID 23 (L): H 8.799 8.799 8.573 0.226 RESID 24 (E): N 122.615 122.615 123.821 -1.206 RESID 24 (E): HA 4.551 4.551 4.289 0.262 RESID 24 (E): C 176.413 176.413 175.775 0.638 RESID 24 (E): CA 56.379 56.379 56.530 -0.151 RESID 24 (E): CB 29.971 29.971 29.784 0.187 RESID 24 (E): H 8.078 8.078 8.478 -0.400 RESID 25 (L): N 125.666 125.666 126.052 -0.386 RESID 25 (L): HA 4.637 4.637 4.599 0.038 RESID 25 (L): C 176.236 176.236 176.327 -0.091 RESID 25 (L): CA 53.699 53.699 54.529 -0.830 RESID 25 (L): CB 45.305 45.305 43.220 2.085 RESID 25 (L): H 8.697 8.697 8.081 0.616 RESID 26 (R): N 124.689 124.689 122.821 1.868 RESID 26 (R): HA 4.750 4.750 4.601 0.149 RESID 26 (R): C 174.830 174.830 174.748 0.082 RESID 26 (R): CA 0.000 0.000 54.526 -54.526 RESID 26 (R): CB 32.685 32.685 34.195 -1.510 RESID 26 (R): H 8.695 8.695 8.514 0.181 RESID 27 (D): N 121.139 121.139 125.162 -4.023 RESID 27 (D): HA 3.495 3.495 4.407 -0.912 RESID 27 (D): C 176.106 176.106 176.649 -0.543 RESID 27 (D): CA 56.136 56.136 56.180 -0.044 RESID 27 (D): CB 40.327 40.327 40.723 -0.396 RESID 27 (D): H 8.218 8.218 8.770 -0.552 RESID 28 (G): N 113.430 113.430 115.625 -2.195 RESID 28 (G): C 174.968 174.968 173.992 0.976 RESID 28 (G): CA 45.033 45.033 44.901 0.132 RESID 28 (G): H 8.563 8.563 8.198 0.365 RESID 29 (D): N 122.391 122.391 121.327 1.064 RESID 29 (D): HA 4.510 4.510 4.772 -0.262 RESID 29 (D): C 175.229 175.229 175.345 -0.116 RESID 29 (D): CA 0.000 0.000 53.879 -53.879 RESID 29 (D): CB 41.609 41.609 42.953 -1.344 RESID 29 (D): H 8.469 8.469 8.109 0.360 RESID 30 (I): N 121.551 121.551 122.106 -0.555 RESID 30 (I): HA 5.027 5.027 4.801 0.226 RESID 30 (I): C 175.466 175.466 175.063 0.403 RESID 30 (I): CA 60.038 60.038 60.529 -0.491 RESID 30 (I): CB 38.343 38.343 40.130 -1.787 RESID 30 (I): H 8.630 8.630 8.396 0.234 RESID 31 (V): N 126.077 126.077 125.393 0.684 RESID 31 (V): HA 4.861 4.861 4.732 0.129 RESID 31 (V): C 174.298 174.298 173.886 0.412 RESID 31 (V): CA 59.348 59.348 60.303 -0.955 RESID 31 (V): CB 35.556 35.556 35.394 0.162 RESID 31 (V): H 9.325 9.325 9.155 0.170 RESID 32 (D): N 125.845 125.845 128.325 -2.480 RESID 32 (D): HA 5.399 5.399 4.694 0.705 RESID 32 (D): C 175.878 175.878 174.651 1.227 RESID 32 (D): CA 54.058 54.058 53.740 0.318 RESID 32 (D): CB 42.186 42.186 42.718 -0.532 RESID 32 (D): H 8.648 8.648 8.746 -0.098 RESID 33 (V): N 127.691 127.691 127.786 -0.095 RESID 33 (V): HA 4.225 4.225 4.641 -0.416 RESID 33 (V): C 174.990 174.990 174.583 0.407 RESID 33 (V): CA 64.187 64.187 61.479 2.708 RESID 33 (V): CB 33.269 33.269 33.031 0.238 RESID 33 (V): H 9.417 9.417 8.130 1.287 RESID 34 (M): N 126.727 126.727 126.387 0.340 RESID 34 (M): HA 4.676 4.676 4.736 -0.060 RESID 34 (M): C 175.448 175.448 176.487 -1.039 RESID 34 (M): CA 56.116 56.116 56.158 -0.042 RESID 34 (M): CB 35.470 35.470 33.806 1.664 RESID 34 (M): H 9.372 9.372 8.860 0.512 RESID 35 (E): N 118.079 118.079 120.734 -2.655 RESID 35 (E): HA 4.521 4.521 4.597 -0.076 RESID 35 (E): C 173.316 173.316 174.422 -1.106 RESID 35 (E): CA 55.788 55.788 55.429 0.359 RESID 35 (E): CB 33.524 33.524 33.055 0.469 RESID 35 (E): H 7.739 7.739 7.829 -0.090 RESID 36 (K): N 124.081 124.081 124.158 -0.077 RESID 36 (K): HA 4.430 4.430 4.642 -0.212 RESID 36 (K): C 175.797 175.797 175.867 -0.070 RESID 36 (K): CA 55.560 55.560 55.380 0.180 RESID 36 (K): CB 32.974 32.974 32.903 0.071 RESID 36 (K): H 8.577 8.577 8.466 0.111 RESID 37 (C): N 122.585 122.585 124.992 -2.407 RESID 37 (C): HA 4.599 4.599 4.467 0.132 RESID 37 (C): C 176.540 176.540 176.795 -0.255 RESID 37 (C): CA 58.542 58.542 58.941 -0.399 RESID 37 (C): CB 29.399 29.399 29.489 -0.090 RESID 37 (C): H 8.675 8.675 9.055 -0.380 RESID 38 (D): N 123.650 123.650 123.525 0.125 RESID 38 (D): HA 4.435 4.435 4.354 0.081 RESID 38 (D): C 176.151 176.151 175.935 0.216 RESID 38 (D): CA 56.722 56.722 56.225 0.497 RESID 38 (D): CB 40.498 40.498 40.128 0.370 RESID 38 (D): H 9.039 9.039 8.795 0.244 RESID 39 (D): N 117.104 117.104 118.591 -1.487 RESID 39 (D): HA 4.558 4.558 4.425 0.133 RESID 39 (D): C 177.152 177.152 176.346 0.806 RESID 39 (D): CA 53.457 53.457 53.650 -0.193 RESID 39 (D): CB 40.102 40.102 41.173 -1.071 RESID 39 (D): H 8.029 8.029 7.794 0.235 RESID 40 (G): N 106.440 106.440 106.048 0.392 RESID 40 (G): C 174.808 174.808 171.833 2.975 RESID 40 (G): CA 45.336 45.336 44.175 1.161 RESID 40 (G): H 8.068 8.068 7.176 0.892 RESID 41 (W): N 122.773 122.773 121.004 1.769 RESID 41 (W): HA 4.315 4.315 4.268 0.047 RESID 41 (W): C 174.465 174.465 174.856 -0.391 RESID 41 (W): CA 58.274 58.274 55.081 3.193 RESID 41 (W): CB 27.994 27.994 29.288 -1.294 RESID 41 (W): H 8.081 8.081 6.793 1.288 RESID 42 (F): N 120.693 120.693 120.452 0.241 RESID 42 (F): HA 5.341 5.341 4.648 0.693 RESID 42 (F): C 175.553 175.553 174.685 0.868 RESID 42 (F): CA 52.264 52.264 55.780 -3.516 RESID 42 (F): CB 41.401 41.401 40.738 0.663 RESID 42 (F): H 8.665 8.665 8.459 0.206 RESID 43 (V): N 119.702 119.702 119.650 0.052 RESID 43 (V): HA 4.656 4.656 5.014 -0.358 RESID 43 (V): C 176.743 176.743 175.714 1.029 RESID 43 (V): CA 60.952 60.952 61.529 -0.577 RESID 43 (V): CB 34.578 34.578 33.907 0.671 RESID 43 (V): H 8.644 8.644 8.872 -0.228 RESID 44 (G): N 113.197 113.197 115.337 -2.140 RESID 44 (G): C 169.281 169.281 172.127 -2.846 RESID 44 (G): CA 46.949 46.949 45.918 1.031 RESID 44 (G): H 8.932 8.932 9.398 -0.466 RESID 45 (T): N 112.783 112.783 114.974 -2.191 RESID 45 (T): HA 5.559 5.559 5.511 0.048 RESID 45 (T): C 175.202 175.202 173.145 2.057 RESID 45 (T): CA 60.470 60.470 60.865 -0.395 RESID 45 (T): CB 71.148 71.148 72.494 -1.346 RESID 45 (T): H 8.501 8.501 8.611 -0.110 RESID 46 (S): N 120.544 120.544 118.820 1.724 RESID 46 (S): HA 4.544 4.544 4.409 0.135 RESID 46 (S): C 176.997 176.997 174.971 2.026 RESID 46 (S): CA 56.959 56.959 57.977 -1.018 RESID 46 (S): CB 63.941 63.941 64.275 -0.334 RESID 46 (S): H 8.637 8.637 8.853 -0.216 RESID 47 (R): N 129.066 129.066 129.042 0.024 RESID 47 (R): HA 4.266 4.266 4.102 0.164 RESID 47 (R): C 177.356 177.356 177.175 0.181 RESID 47 (R): CA 59.508 59.508 58.501 1.007 RESID 47 (R): CB 30.116 30.116 30.465 -0.350 RESID 47 (R): H 9.086 9.086 9.054 0.032 RESID 48 (R): N 118.892 118.892 116.393 2.499 RESID 48 (R): HA 4.273 4.273 4.256 0.017 RESID 48 (R): C 177.895 177.895 177.689 0.206 RESID 48 (R): CA 59.240 59.240 58.228 1.012 RESID 48 (R): CB 30.911 30.911 30.946 -0.035 RESID 48 (R): H 8.533 8.533 7.561 0.972 RESID 49 (T): N 105.127 105.127 110.597 -5.470 RESID 49 (T): HA 4.375 4.375 4.374 0.001 RESID 49 (T): C 176.037 176.037 173.983 2.054 RESID 49 (T): CA 61.513 61.513 61.918 -0.405 RESID 49 (T): CB 70.686 70.686 69.811 0.875 RESID 49 (T): H 7.809 7.809 7.679 0.130 RESID 50 (K): N 115.682 115.682 119.191 -3.509 RESID 50 (K): HA 4.096 4.096 4.204 -0.108 RESID 50 (K): C 175.503 175.503 174.908 0.595 RESID 50 (K): CA 57.925 57.925 57.127 0.798 RESID 50 (K): CB 29.210 29.210 29.785 -0.575 RESID 50 (K): H 8.037 8.037 7.767 0.270 RESID 51 (Q): N 118.240 118.240 115.562 2.678 RESID 51 (Q): HA 4.445 4.445 4.580 -0.135 RESID 51 (Q): C 173.051 173.051 174.285 -1.234 RESID 51 (Q): CA 55.634 55.634 54.537 1.097 RESID 51 (Q): CB 29.853 29.853 30.634 -0.781 RESID 51 (Q): H 7.763 7.763 7.954 -0.191 RESID 52 (F): N 122.141 122.141 122.557 -0.416 RESID 52 (F): HA 5.695 5.695 5.572 0.123 RESID 52 (F): C 175.869 175.869 175.239 0.630 RESID 52 (F): CA 55.531 55.531 56.605 -1.074 RESID 52 (F): CB 43.175 43.175 42.212 0.963 RESID 52 (F): H 8.566 8.566 8.721 -0.155 RESID 53 (G): N 112.949 112.949 115.561 -2.612 RESID 53 (G): C 170.867 170.867 171.976 -1.109 RESID 53 (G): CA 45.757 45.757 45.396 0.361 RESID 53 (G): H 8.561 8.561 8.607 -0.046 RESID 54 (T): N 112.887 112.887 116.952 -4.065 RESID 54 (T): HA 5.973 5.973 5.416 0.557 RESID 54 (T): C 173.257 173.257 173.102 0.155 RESID 54 (T): CA 58.605 58.605 59.983 -1.377 RESID 54 (T): CB 71.662 71.662 70.400 1.262 RESID 54 (T): H 8.493 8.493 7.912 0.581 RESID 55 (F): N 120.587 120.587 122.598 -2.011 RESID 55 (F): HA 4.642 4.642 5.256 -0.614 RESID 55 (F): CA 55.409 55.409 54.478 0.931 RESID 55 (F): CB 36.711 36.711 40.482 -3.771 RESID 55 (F): H 8.254 8.254 9.404 -1.150 RESID 56 (P): HA 2.804 2.804 4.574 -1.770 RESID 56 (P): C 178.203 178.203 177.315 0.888 RESID 56 (P): CA 62.073 62.073 63.075 -1.002 RESID 56 (P): CB 30.616 30.616 31.004 -0.388 RESID 57 (G): N 112.103 112.103 112.373 -0.270 RESID 57 (G): C 174.153 174.153 175.662 -1.509 RESID 57 (G): CA 45.295 45.295 45.977 -0.682 RESID 57 (G): H 7.812 7.812 8.129 -0.317 RESID 58 (N): N 113.060 113.060 118.124 -5.064 RESID 58 (N): HA 4.602 4.602 4.452 0.150 RESID 58 (N): C 175.621 175.621 175.197 0.424 RESID 58 (N): CA 53.590 53.590 54.218 -0.628 RESID 58 (N): CB 36.235 36.235 38.419 -2.184 RESID 58 (N): H 8.024 8.024 8.301 -0.277 RESID 59 (Y): N 118.964 118.964 116.826 2.138 RESID 59 (Y): HA 4.477 4.477 4.951 -0.474 RESID 59 (Y): C 175.251 175.251 174.291 0.960 RESID 59 (Y): CA 59.528 59.528 56.320 3.208 RESID 59 (Y): CB 38.319 38.319 38.382 -0.063 RESID 59 (Y): H 7.782 7.782 7.700 0.082 RESID 60 (V): N 108.904 108.904 113.224 -4.320 RESID 60 (V): HA 5.509 5.509 5.063 0.446 RESID 60 (V): C 173.950 173.950 174.226 -0.276 RESID 60 (V): CA 58.301 58.301 59.384 -1.083 RESID 60 (V): CB 36.827 36.827 36.621 0.206 RESID 60 (V): H 7.512 7.512 7.254 0.258 RESID 61 (K): N 118.497 118.497 119.951 -1.454 RESID 61 (K): HA 5.267 5.267 4.845 0.422 RESID 61 (K): CA 52.637 52.637 52.391 0.246 RESID 61 (K): CB 34.793 34.793 33.218 1.575 RESID 61 (K): H 8.980 8.980 8.869 0.111 RESID 62 (P): HA 3.619 3.619 4.903 -1.284 RESID 62 (P): C 176.069 176.069 176.453 -0.384 RESID 62 (P): CA 63.271 63.271 63.527 -0.256 RESID 62 (P): CB 31.976 31.976 31.938 0.038 RESID 63 (L): N 122.887 122.887 125.540 -2.653 RESID 63 (L): HA 4.240 4.240 4.522 -0.282 RESID 63 (L): C 176.177 176.177 176.492 -0.315 RESID 63 (L): CA 54.882 54.882 54.063 0.819 RESID 63 (L): CB 42.964 42.964 43.140 -0.176 RESID 63 (L): H 7.961 7.961 8.203 -0.242 RESID 64 (Y): N 120.687 120.687 116.749 3.938 RESID 64 (Y): HA 4.552 4.552 4.799 -0.247 RESID 64 (Y): C 175.025 175.025 174.584 0.441 RESID 64 (Y): CA 0.000 0.000 56.759 -56.759 RESID 64 (Y): CB 38.767 38.767 38.857 -0.090 RESID 64 (Y): H 8.085 8.085 7.430 0.655 N HA C CA CB H RESID 3 (S): -0.871 0.041 ----- 0.385 0.055 -0.185 RESID 4 (Q): 0.726 0.368 ----- -1.779 1.618 0.180 RESID 5 (D): 0.379 -0.354 -0.015 1.034 -1.163 -0.197 RESID 6 (L): -5.420 -0.136 1.237 -54.316 1.836 -0.763 RESID 7 (F): -3.671 0.669 0.767 -2.202 1.093 -0.188 RESID 8 (S): -1.181 0.511 0.640 2.172 -0.804 0.201 RESID 9 (Y): 1.857 -0.300 -1.213 1.678 0.634 0.057 RESID 10 (Q): -0.557 0.451 0.747 -0.386 0.399 0.538 RESID 11 (A): -0.733 0.023 1.155 0.536 -0.699 0.343 RESID 12 (L): 2.047 -0.004 -1.464 -0.940 1.189 0.525 RESID 13 (Y): -1.757 0.047 -0.590 -2.125 0.961 -0.379 RESID 14 (S): -2.995 -0.239 0.341 0.071 0.545 -0.189 RESID 15 (Y): -4.666 0.163 -0.279 1.707 0.830 0.241 RESID 16 (I): -0.157 0.130 ----- 0.227 1.371 -0.466 RESID 17 (P): ----- 0.039 1.282 0.250 1.855 ----- RESID 18 (Q): 1.557 0.043 -0.570 -1.544 0.694 0.462 RESID 19 (N): -5.390 -0.121 1.094 -0.130 0.391 -1.242 RESID 20 (D): -2.404 0.006 0.534 1.002 0.395 -0.165 RESID 21 (D): -2.700 0.128 0.937 0.454 -1.294 0.344 RESID 22 (E): 0.607 0.341 -0.327 -0.198 0.680 -0.107 RESID 23 (L): 2.882 -0.299 -2.014 0.008 1.611 0.226 RESID 24 (E): -1.206 0.262 0.638 -0.151 0.187 -0.400 RESID 25 (L): -0.386 0.038 -0.091 -0.830 2.085 0.616 RESID 26 (R): 1.868 0.149 0.082 -54.526 -1.510 0.181 RESID 27 (D): -4.023 -0.912 -0.543 -0.044 -0.396 -0.552 RESID 28 (G): -2.195 ----- 0.976 0.132 ----- 0.365 RESID 29 (D): 1.064 -0.262 -0.116 -53.879 -1.344 0.360 RESID 30 (I): -0.555 0.226 0.403 -0.491 -1.787 0.234 RESID 31 (V): 0.684 0.129 0.412 -0.955 0.162 0.170 RESID 32 (D): -2.480 0.705 1.227 0.318 -0.532 -0.098 RESID 33 (V): -0.095 -0.416 0.407 2.708 0.238 1.287 RESID 34 (M): 0.340 -0.060 -1.039 -0.042 1.664 0.512 RESID 35 (E): -2.655 -0.076 -1.106 0.359 0.469 -0.090 RESID 36 (K): -0.077 -0.212 -0.070 0.180 0.071 0.111 RESID 37 (C): -2.407 0.132 -0.255 -0.399 -0.090 -0.380 RESID 38 (D): 0.125 0.081 0.216 0.497 0.370 0.244 RESID 39 (D): -1.487 0.133 0.806 -0.193 -1.071 0.235 RESID 40 (G): 0.392 ----- 2.975 1.161 ----- 0.892 RESID 41 (W): 1.769 0.047 -0.391 3.193 -1.294 1.288 RESID 42 (F): 0.241 0.693 0.868 -3.516 0.663 0.206 RESID 43 (V): 0.052 -0.358 1.029 -0.577 0.671 -0.228 RESID 44 (G): -2.140 ----- -2.846 1.031 ----- -0.466 RESID 45 (T): -2.191 0.048 2.057 -0.395 -1.346 -0.110 RESID 46 (S): 1.724 0.135 2.026 -1.018 -0.334 -0.216 RESID 47 (R): 0.024 0.164 0.181 1.007 -0.350 0.032 RESID 48 (R): 2.499 0.017 0.206 1.012 -0.035 0.972 RESID 49 (T): -5.470 0.001 2.054 -0.405 0.875 0.130 RESID 50 (K): -3.509 -0.108 0.595 0.798 -0.575 0.270 RESID 51 (Q): 2.678 -0.135 -1.234 1.097 -0.781 -0.191 RESID 52 (F): -0.416 0.123 0.630 -1.074 0.963 -0.155 RESID 53 (G): -2.612 ----- -1.109 0.361 ----- -0.046 RESID 54 (T): -4.065 0.557 0.155 -1.377 1.262 0.581 RESID 55 (F): -2.011 -0.614 ----- 0.931 -3.771 -1.150 RESID 56 (P): ----- -1.770 0.888 -1.002 -0.388 ----- RESID 57 (G): -0.270 ----- -1.509 -0.682 ----- -0.317 RESID 58 (N): -5.064 0.150 0.424 -0.628 -2.184 -0.277 RESID 59 (Y): 2.138 -0.474 0.960 3.208 -0.063 0.082 RESID 60 (V): -4.320 0.446 -0.276 -1.083 0.206 0.258 RESID 61 (K): -1.454 0.422 ----- 0.246 1.575 0.111 RESID 62 (P): ----- -1.284 -0.384 -0.256 0.038 ----- RESID 63 (L): -2.653 -0.282 -0.315 0.819 -0.176 -0.242 RESID 64 (Y): 3.938 -0.247 0.441 -56.759 -0.090 0.655 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 60 Average Difference: 0.959 +/- 2.287 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 58 Average Difference: 0.023 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 58 Average Difference: -0.194 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 15.898 ppm Count: 63 Average Difference: 4.395 +/- 15.401 ppm DATA CS_STAT_INFO CB RMS: 9.270 ppm Count: 58 Average Difference: 1.112 +/- 9.283 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 60 Average Difference: -0.075 +/- 0.477 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 117.051 -1.949 RESID 2 (T): HA 4.421 4.421 4.225 0.196 RESID 2 (T): C 174.670 174.670 174.154 0.516 RESID 2 (T): CA 0.000 0.000 62.193 -62.193 RESID 2 (T): CB 0.000 0.000 68.773 -68.773 RESID 2 (T): H 8.299 8.299 8.084 0.215 RESID 3 (S): N 117.894 117.894 117.886 0.008 RESID 3 (S): HA 4.437 4.437 4.440 -0.003 RESID 3 (S): CA 58.631 58.631 58.214 0.417 RESID 3 (S): CB 63.886 63.886 62.834 1.052 RESID 3 (S): H 8.364 8.364 8.634 -0.270 RESID 4 (Q): N 122.020 122.020 122.281 -0.261 RESID 4 (Q): HA 4.338 4.338 4.223 0.115 RESID 4 (Q): CA 56.038 56.038 57.249 -1.212 RESID 4 (Q): CB 29.636 29.636 29.274 0.362 RESID 4 (Q): H 8.403 8.403 7.783 0.620 RESID 5 (D): N 121.296 121.296 120.906 0.390 RESID 5 (D): HA 4.568 4.568 4.526 0.042 RESID 5 (D): C 175.558 175.558 175.383 0.175 RESID 5 (D): CA 54.664 54.664 54.552 0.112 RESID 5 (D): CB 41.320 41.320 39.253 2.067 RESID 5 (D): H 8.268 8.268 8.716 -0.448 RESID 6 (L): N 121.230 121.230 123.457 -2.227 RESID 6 (L): HA 4.316 4.316 4.535 -0.218 RESID 6 (L): C 176.489 176.489 174.937 1.552 RESID 6 (L): CA 0.000 0.000 53.489 -53.489 RESID 6 (L): CB 42.830 42.830 41.133 1.697 RESID 6 (L): H 7.833 7.833 7.459 0.374 RESID 7 (F): N 119.516 119.516 120.887 -1.371 RESID 7 (F): HA 4.897 4.897 3.972 0.925 RESID 7 (F): C 175.228 175.228 174.189 1.039 RESID 7 (F): CA 57.049 57.049 59.322 -2.273 RESID 7 (F): CB 40.687 40.687 39.446 1.241 RESID 7 (F): H 8.285 8.285 7.708 0.577 RESID 8 (S): N 117.412 117.412 118.561 -1.149 RESID 8 (S): HA 5.364 5.364 4.940 0.424 RESID 8 (S): C 173.206 173.206 172.629 0.577 RESID 8 (S): CA 58.572 58.572 56.889 1.683 RESID 8 (S): CB 64.695 64.695 65.157 -0.463 RESID 8 (S): H 8.256 8.256 7.687 0.569 RESID 9 (Y): N 123.596 123.596 122.188 1.408 RESID 9 (Y): HA 5.079 5.079 5.362 -0.283 RESID 9 (Y): C 173.446 173.446 174.539 -1.093 RESID 9 (Y): CA 56.844 56.844 55.221 1.623 RESID 9 (Y): CB 42.746 42.746 42.143 0.603 RESID 9 (Y): H 9.285 9.285 9.120 0.165 RESID 10 (Q): N 120.038 120.038 120.681 -0.643 RESID 10 (Q): HA 5.486 5.486 5.184 0.302 RESID 10 (Q): C 175.648 175.648 174.985 0.663 RESID 10 (Q): CA 53.377 53.377 53.558 -0.181 RESID 10 (Q): CB 33.081 33.081 32.956 0.125 RESID 10 (Q): H 9.509 9.509 8.726 0.783 RESID 11 (A): N 128.248 128.248 128.310 -0.062 RESID 11 (A): HA 4.722 4.722 4.778 -0.056 RESID 11 (A): C 178.266 178.266 177.234 1.032 RESID 11 (A): CA 52.723 52.723 52.249 0.474 RESID 11 (A): CB 19.046 19.046 19.815 -0.769 RESID 11 (A): H 9.584 9.584 9.257 0.327 RESID 12 (L): N 126.548 126.548 124.082 2.466 RESID 12 (L): HA 4.064 4.064 4.355 -0.291 RESID 12 (L): C 175.182 175.182 177.015 -1.833 RESID 12 (L): CA 55.373 55.373 56.303 -0.930 RESID 12 (L): CB 43.758 43.758 42.920 0.837 RESID 12 (L): H 9.298 9.298 9.209 0.089 RESID 13 (Y): N 112.997 112.997 116.242 -3.245 RESID 13 (Y): HA 4.814 4.814 4.758 0.056 RESID 13 (Y): C 173.882 173.882 174.438 -0.556 RESID 13 (Y): CA 53.835 53.835 55.832 -1.997 RESID 13 (Y): CB 42.324 42.324 42.393 -0.069 RESID 13 (Y): H 7.115 7.115 7.675 -0.560 RESID 14 (S): N 113.679 113.679 115.519 -1.840 RESID 14 (S): HA 4.424 4.424 4.714 -0.290 RESID 14 (S): C 173.315 173.315 173.001 0.314 RESID 14 (S): CA 58.675 58.675 57.667 1.008 RESID 14 (S): CB 63.973 63.973 63.852 0.121 RESID 14 (S): H 8.367 8.367 8.412 -0.045 RESID 15 (Y): N 123.628 123.628 127.346 -3.718 RESID 15 (Y): HA 4.682 4.682 4.535 0.147 RESID 15 (Y): C 173.334 173.334 173.439 -0.105 RESID 15 (Y): CA 58.746 58.746 57.048 1.698 RESID 15 (Y): CB 42.071 42.071 41.537 0.534 RESID 15 (Y): H 9.012 9.012 8.952 0.060 RESID 16 (I): N 129.105 129.105 128.223 0.882 RESID 16 (I): HA 4.369 4.369 4.132 0.237 RESID 16 (I): CA 56.482 56.482 55.957 0.525 RESID 16 (I): CB 37.995 37.995 37.236 0.759 RESID 16 (I): H 7.493 7.493 7.783 -0.290 RESID 17 (P): HA 4.447 4.447 4.524 -0.077 RESID 17 (P): C 177.502 177.502 176.553 0.949 RESID 17 (P): CA 63.106 63.106 62.497 0.609 RESID 17 (P): CB 34.053 34.053 32.320 1.733 RESID 18 (Q): N 120.769 120.769 120.969 -0.200 RESID 18 (Q): HA 4.284 4.284 4.182 0.102 RESID 18 (Q): C 175.436 175.436 175.093 0.343 RESID 18 (Q): CA 55.065 55.065 55.796 -0.731 RESID 18 (Q): CB 30.401 30.401 29.358 1.043 RESID 18 (Q): H 9.296 9.296 9.009 0.287 RESID 19 (N): N 113.052 113.052 116.711 -3.659 RESID 19 (N): HA 4.787 4.787 4.984 -0.197 RESID 19 (N): C 175.773 175.773 174.950 0.823 RESID 19 (N): CA 52.239 52.239 52.333 -0.094 RESID 19 (N): CB 41.637 41.637 41.769 -0.132 RESID 19 (N): H 7.493 7.493 7.872 -0.379 RESID 20 (D): N 118.402 118.402 119.442 -1.040 RESID 20 (D): HA 4.554 4.554 4.441 0.113 RESID 20 (D): C 176.051 176.051 176.023 0.028 RESID 20 (D): CA 56.688 56.688 56.086 0.602 RESID 20 (D): CB 40.775 40.775 40.529 0.246 RESID 20 (D): H 8.682 8.682 8.942 -0.260 RESID 21 (D): N 116.989 116.989 118.765 -1.776 RESID 21 (D): HA 4.808 4.808 4.586 0.222 RESID 21 (D): C 176.439 176.439 176.055 0.384 RESID 21 (D): CA 54.362 54.362 55.801 -1.439 RESID 21 (D): CB 40.707 40.707 41.121 -0.414 RESID 21 (D): H 8.576 8.576 8.459 0.117 RESID 22 (E): N 119.572 119.572 118.708 0.864 RESID 22 (E): HA 5.290 5.290 5.274 0.016 RESID 22 (E): C 175.427 175.427 175.963 -0.536 RESID 22 (E): CA 55.243 55.243 55.537 -0.294 RESID 22 (E): CB 32.529 32.529 31.691 0.838 RESID 22 (E): H 7.529 7.529 7.750 -0.221 RESID 23 (L): N 124.349 124.349 121.850 2.499 RESID 23 (L): HA 4.355 4.355 4.580 -0.225 RESID 23 (L): C 173.919 173.919 175.794 -1.875 RESID 23 (L): CA 53.322 53.322 53.411 -0.089 RESID 23 (L): CB 45.768 45.768 44.009 1.759 RESID 23 (L): H 8.799 8.799 8.420 0.379 RESID 24 (E): N 122.615 122.615 125.233 -2.618 RESID 24 (E): HA 4.551 4.551 4.301 0.250 RESID 24 (E): C 176.413 176.413 175.726 0.687 RESID 24 (E): CA 56.379 56.379 56.500 -0.121 RESID 24 (E): CB 29.971 29.971 29.860 0.111 RESID 24 (E): H 8.078 8.078 8.404 -0.326 RESID 25 (L): N 125.666 125.666 126.191 -0.525 RESID 25 (L): HA 4.637 4.637 4.693 -0.056 RESID 25 (L): C 176.236 176.236 176.103 0.133 RESID 25 (L): CA 53.699 53.699 54.049 -0.350 RESID 25 (L): CB 45.305 45.305 43.636 1.669 RESID 25 (L): H 8.697 8.697 8.094 0.603 RESID 26 (R): N 124.689 124.689 120.537 4.152 RESID 26 (R): HA 4.750 4.750 4.543 0.207 RESID 26 (R): C 174.830 174.830 174.525 0.305 RESID 26 (R): CA 0.000 0.000 53.764 -53.764 RESID 26 (R): CB 32.685 32.685 32.773 -0.088 RESID 26 (R): H 8.695 8.695 8.534 0.161 RESID 27 (D): N 121.139 121.139 123.303 -2.164 RESID 27 (D): HA 3.495 3.495 4.204 -0.709 RESID 27 (D): C 176.106 176.106 177.174 -1.068 RESID 27 (D): CA 56.136 56.136 56.071 0.065 RESID 27 (D): CB 40.327 40.327 39.987 0.340 RESID 27 (D): H 8.218 8.218 8.565 -0.347 RESID 28 (G): N 113.430 113.430 115.118 -1.688 RESID 28 (G): C 174.968 174.968 174.004 0.964 RESID 28 (G): CA 45.033 45.033 44.683 0.350 RESID 28 (G): H 8.563 8.563 8.293 0.270 RESID 29 (D): N 122.391 122.391 121.787 0.604 RESID 29 (D): HA 4.510 4.510 4.784 -0.274 RESID 29 (D): C 175.229 175.229 175.100 0.129 RESID 29 (D): CA 0.000 0.000 53.755 -53.755 RESID 29 (D): CB 41.609 41.609 42.815 -1.206 RESID 29 (D): H 8.469 8.469 8.230 0.239 RESID 30 (I): N 121.551 121.551 122.211 -0.660 RESID 30 (I): HA 5.027 5.027 4.864 0.163 RESID 30 (I): C 175.466 175.466 175.085 0.381 RESID 30 (I): CA 60.038 60.038 60.571 -0.533 RESID 30 (I): CB 38.343 38.343 40.063 -1.720 RESID 30 (I): H 8.630 8.630 8.475 0.155 RESID 31 (V): N 126.077 126.077 126.441 -0.364 RESID 31 (V): HA 4.861 4.861 4.850 0.011 RESID 31 (V): C 174.298 174.298 174.452 -0.154 RESID 31 (V): CA 59.348 59.348 60.339 -0.991 RESID 31 (V): CB 35.556 35.556 34.991 0.565 RESID 31 (V): H 9.325 9.325 9.238 0.087 RESID 32 (D): N 125.845 125.845 129.075 -3.230 RESID 32 (D): HA 5.399 5.399 4.931 0.468 RESID 32 (D): C 175.878 175.878 175.367 0.511 RESID 32 (D): CA 54.058 54.058 54.161 -0.103 RESID 32 (D): CB 42.186 42.186 41.504 0.682 RESID 32 (D): H 8.648 8.648 8.594 0.054 RESID 33 (V): N 127.691 127.691 125.921 1.770 RESID 33 (V): HA 4.225 4.225 4.477 -0.252 RESID 33 (V): C 174.990 174.990 174.460 0.530 RESID 33 (V): CA 64.187 64.187 61.812 2.375 RESID 33 (V): CB 33.269 33.269 32.768 0.501 RESID 33 (V): H 9.417 9.417 8.406 1.011 RESID 34 (M): N 126.727 126.727 125.606 1.121 RESID 34 (M): HA 4.676 4.676 4.857 -0.181 RESID 34 (M): C 175.448 175.448 175.930 -0.482 RESID 34 (M): CA 56.116 56.116 56.062 0.054 RESID 34 (M): CB 35.470 35.470 34.737 0.733 RESID 34 (M): H 9.372 9.372 8.918 0.454 RESID 35 (E): N 118.079 118.079 121.121 -3.042 RESID 35 (E): HA 4.521 4.521 4.637 -0.116 RESID 35 (E): C 173.316 173.316 174.642 -1.326 RESID 35 (E): CA 55.788 55.788 55.150 0.638 RESID 35 (E): CB 33.524 33.524 32.838 0.686 RESID 35 (E): H 7.739 7.739 8.034 -0.295 RESID 36 (K): N 124.081 124.081 125.008 -0.927 RESID 36 (K): HA 4.430 4.430 4.560 -0.130 RESID 36 (K): C 175.797 175.797 175.566 0.231 RESID 36 (K): CA 55.560 55.560 55.442 0.118 RESID 36 (K): CB 32.974 32.974 34.442 -1.468 RESID 36 (K): H 8.577 8.577 8.495 0.082 RESID 37 (C): N 122.585 122.585 123.251 -0.666 RESID 37 (C): HA 4.599 4.599 4.695 -0.096 RESID 37 (C): C 176.540 176.540 176.183 0.357 RESID 37 (C): CA 58.542 58.542 58.033 0.509 RESID 37 (C): CB 29.399 29.399 30.542 -1.143 RESID 37 (C): H 8.675 8.675 8.921 -0.246 RESID 38 (D): N 123.650 123.650 123.881 -0.231 RESID 38 (D): HA 4.435 4.435 4.319 0.116 RESID 38 (D): C 176.151 176.151 175.951 0.200 RESID 38 (D): CA 56.722 56.722 56.343 0.380 RESID 38 (D): CB 40.498 40.498 40.403 0.095 RESID 38 (D): H 9.039 9.039 9.003 0.036 RESID 39 (D): N 117.104 117.104 118.832 -1.728 RESID 39 (D): HA 4.558 4.558 4.362 0.196 RESID 39 (D): C 177.152 177.152 176.569 0.583 RESID 39 (D): CA 53.457 53.457 53.721 -0.265 RESID 39 (D): CB 40.102 40.102 40.944 -0.842 RESID 39 (D): H 8.029 8.029 7.860 0.169 RESID 40 (G): N 106.440 106.440 105.755 0.685 RESID 40 (G): C 174.808 174.808 172.607 2.201 RESID 40 (G): CA 45.336 45.336 44.535 0.801 RESID 40 (G): H 8.068 8.068 7.628 0.440 RESID 41 (W): N 122.773 122.773 120.914 1.859 RESID 41 (W): HA 4.315 4.315 4.104 0.211 RESID 41 (W): C 174.465 174.465 175.124 -0.659 RESID 41 (W): CA 58.274 58.274 55.831 2.443 RESID 41 (W): CB 27.994 27.994 30.151 -2.157 RESID 41 (W): H 8.081 8.081 6.490 1.591 RESID 42 (F): N 120.693 120.693 117.336 3.357 RESID 42 (F): HA 5.341 5.341 4.706 0.635 RESID 42 (F): C 175.553 175.553 174.328 1.225 RESID 42 (F): CA 52.264 52.264 55.282 -3.018 RESID 42 (F): CB 41.401 41.401 41.760 -0.359 RESID 42 (F): H 8.665 8.665 8.632 0.033 RESID 43 (V): N 119.702 119.702 120.353 -0.651 RESID 43 (V): HA 4.656 4.656 4.924 -0.268 RESID 43 (V): C 176.743 176.743 175.432 1.311 RESID 43 (V): CA 60.952 60.952 61.535 -0.583 RESID 43 (V): CB 34.578 34.578 33.808 0.770 RESID 43 (V): H 8.644 8.644 9.015 -0.371 RESID 44 (G): N 113.197 113.197 115.505 -2.308 RESID 44 (G): C 169.281 169.281 172.094 -2.813 RESID 44 (G): CA 46.949 46.949 45.014 1.935 RESID 44 (G): H 8.932 8.932 9.439 -0.507 RESID 45 (T): N 112.783 112.783 114.797 -2.014 RESID 45 (T): HA 5.559 5.559 5.515 0.044 RESID 45 (T): C 175.202 175.202 173.261 1.941 RESID 45 (T): CA 60.470 60.470 60.810 -0.340 RESID 45 (T): CB 71.148 71.148 72.363 -1.215 RESID 45 (T): H 8.501 8.501 8.408 0.093 RESID 46 (S): N 120.544 120.544 119.075 1.469 RESID 46 (S): HA 4.544 4.544 4.507 0.037 RESID 46 (S): C 176.997 176.997 174.928 2.069 RESID 46 (S): CA 56.959 56.959 57.977 -1.018 RESID 46 (S): CB 63.941 63.941 64.201 -0.260 RESID 46 (S): H 8.637 8.637 8.692 -0.055 RESID 47 (R): N 129.066 129.066 129.490 -0.424 RESID 47 (R): HA 4.266 4.266 4.122 0.144 RESID 47 (R): C 177.356 177.356 177.117 0.239 RESID 47 (R): CA 59.508 59.508 58.447 1.061 RESID 47 (R): CB 30.116 30.116 30.389 -0.273 RESID 47 (R): H 9.086 9.086 8.950 0.136 RESID 48 (R): N 118.892 118.892 116.536 2.356 RESID 48 (R): HA 4.273 4.273 4.245 0.028 RESID 48 (R): C 177.895 177.895 177.535 0.360 RESID 48 (R): CA 59.240 59.240 58.291 0.949 RESID 48 (R): CB 30.911 30.911 30.911 0.000 RESID 48 (R): H 8.533 8.533 7.600 0.933 RESID 49 (T): N 105.127 105.127 110.293 -5.166 RESID 49 (T): HA 4.375 4.375 4.395 -0.020 RESID 49 (T): C 176.037 176.037 173.877 2.160 RESID 49 (T): CA 61.513 61.513 61.786 -0.273 RESID 49 (T): CB 70.686 70.686 69.902 0.784 RESID 49 (T): H 7.809 7.809 7.651 0.158 RESID 50 (K): N 115.682 115.682 119.376 -3.694 RESID 50 (K): HA 4.096 4.096 4.158 -0.062 RESID 50 (K): C 175.503 175.503 174.936 0.567 RESID 50 (K): CA 57.925 57.925 57.078 0.847 RESID 50 (K): CB 29.210 29.210 29.725 -0.515 RESID 50 (K): H 8.037 8.037 7.882 0.155 RESID 51 (Q): N 118.240 118.240 115.636 2.604 RESID 51 (Q): HA 4.445 4.445 4.547 -0.102 RESID 51 (Q): C 173.051 173.051 174.425 -1.374 RESID 51 (Q): CA 55.634 55.634 54.746 0.888 RESID 51 (Q): CB 29.853 29.853 30.400 -0.547 RESID 51 (Q): H 7.763 7.763 7.978 -0.215 RESID 52 (F): N 122.141 122.141 123.524 -1.383 RESID 52 (F): HA 5.695 5.695 5.490 0.205 RESID 52 (F): C 175.869 175.869 174.746 1.123 RESID 52 (F): CA 55.531 55.531 56.455 -0.924 RESID 52 (F): CB 43.175 43.175 42.058 1.117 RESID 52 (F): H 8.566 8.566 8.734 -0.168 RESID 53 (G): N 112.949 112.949 115.405 -2.456 RESID 53 (G): C 170.867 170.867 171.825 -0.958 RESID 53 (G): CA 45.757 45.757 45.469 0.288 RESID 53 (G): H 8.561 8.561 8.545 0.016 RESID 54 (T): N 112.887 112.887 116.868 -3.981 RESID 54 (T): HA 5.973 5.973 5.372 0.601 RESID 54 (T): C 173.257 173.257 173.031 0.226 RESID 54 (T): CA 58.605 58.605 60.147 -1.542 RESID 54 (T): CB 71.662 71.662 70.481 1.181 RESID 54 (T): H 8.493 8.493 8.642 -0.149 RESID 55 (F): N 120.587 120.587 122.828 -2.241 RESID 55 (F): HA 4.642 4.642 5.160 -0.518 RESID 55 (F): CA 55.409 55.409 54.351 1.058 RESID 55 (F): CB 36.711 36.711 40.338 -3.627 RESID 55 (F): H 8.254 8.254 9.323 -1.069 RESID 56 (P): HA 2.804 2.804 4.298 -1.494 RESID 56 (P): C 178.203 178.203 177.250 0.953 RESID 56 (P): CA 62.073 62.073 62.873 -0.800 RESID 56 (P): CB 30.616 30.616 30.758 -0.142 RESID 57 (G): N 112.103 112.103 111.286 0.817 RESID 57 (G): C 174.153 174.153 175.366 -1.213 RESID 57 (G): CA 45.295 45.295 46.400 -1.105 RESID 57 (G): H 7.812 7.812 8.541 -0.729 RESID 58 (N): N 113.060 113.060 116.923 -3.863 RESID 58 (N): HA 4.602 4.602 4.476 0.126 RESID 58 (N): C 175.621 175.621 175.523 0.098 RESID 58 (N): CA 53.590 53.590 54.134 -0.544 RESID 58 (N): CB 36.235 36.235 37.955 -1.720 RESID 58 (N): H 8.024 8.024 8.320 -0.296 RESID 59 (Y): N 118.964 118.964 117.643 1.321 RESID 59 (Y): HA 4.477 4.477 4.928 -0.451 RESID 59 (Y): C 175.251 175.251 174.487 0.764 RESID 59 (Y): CA 59.528 59.528 57.456 2.072 RESID 59 (Y): CB 38.319 38.319 37.920 0.399 RESID 59 (Y): H 7.782 7.782 7.947 -0.165 RESID 60 (V): N 108.904 108.904 113.021 -4.117 RESID 60 (V): HA 5.509 5.509 5.052 0.457 RESID 60 (V): C 173.950 173.950 174.181 -0.231 RESID 60 (V): CA 58.301 58.301 59.171 -0.870 RESID 60 (V): CB 36.827 36.827 36.587 0.240 RESID 60 (V): H 7.512 7.512 7.286 0.226 RESID 61 (K): N 118.497 118.497 119.762 -1.265 RESID 61 (K): HA 5.267 5.267 4.858 0.409 RESID 61 (K): CA 52.637 52.637 52.568 0.069 RESID 61 (K): CB 34.793 34.793 33.055 1.738 RESID 61 (K): H 8.980 8.980 8.954 0.026 RESID 62 (P): HA 3.619 3.619 4.922 -1.303 RESID 62 (P): C 176.069 176.069 176.491 -0.422 RESID 62 (P): CA 63.271 63.271 63.794 -0.523 RESID 62 (P): CB 31.976 31.976 31.960 0.016 RESID 63 (L): N 122.887 122.887 126.987 -4.100 RESID 63 (L): HA 4.240 4.240 4.734 -0.494 RESID 63 (L): C 176.177 176.177 177.762 -1.585 RESID 63 (L): CA 54.882 54.882 54.251 0.631 RESID 63 (L): CB 42.964 42.964 42.744 0.220 RESID 63 (L): H 7.961 7.961 8.373 -0.412 RESID 64 (Y): N 120.687 120.687 118.307 2.380 RESID 64 (Y): HA 4.552 4.552 4.410 0.142 RESID 64 (Y): C 175.025 175.025 175.780 -0.755 RESID 64 (Y): CA 0.000 0.000 59.086 -59.086 RESID 64 (Y): CB 38.767 38.767 37.751 1.016 RESID 64 (Y): H 8.085 8.085 8.178 -0.093 N HA C CA CB H RESID 3 (S): 0.008 -0.003 ----- 0.417 1.052 -0.270 RESID 4 (Q): -0.261 0.115 ----- -1.212 0.362 0.620 RESID 5 (D): 0.390 0.042 0.175 0.112 2.067 -0.448 RESID 6 (L): -2.227 -0.218 1.552 -53.489 1.697 0.374 RESID 7 (F): -1.371 0.925 1.039 -2.273 1.241 0.577 RESID 8 (S): -1.149 0.424 0.577 1.683 -0.463 0.569 RESID 9 (Y): 1.408 -0.283 -1.093 1.623 0.603 0.165 RESID 10 (Q): -0.643 0.302 0.663 -0.181 0.125 0.783 RESID 11 (A): -0.062 -0.056 1.032 0.474 -0.769 0.327 RESID 12 (L): 2.466 -0.291 -1.833 -0.930 0.837 0.089 RESID 13 (Y): -3.245 0.056 -0.556 -1.997 -0.069 -0.560 RESID 14 (S): -1.840 -0.290 0.314 1.008 0.121 -0.045 RESID 15 (Y): -3.718 0.147 -0.105 1.698 0.534 0.060 RESID 16 (I): 0.882 0.237 ----- 0.525 0.759 -0.290 RESID 17 (P): ----- -0.077 0.949 0.609 1.733 ----- RESID 18 (Q): -0.200 0.102 0.343 -0.731 1.043 0.287 RESID 19 (N): -3.659 -0.197 0.823 -0.094 -0.132 -0.379 RESID 20 (D): -1.040 0.113 0.028 0.602 0.246 -0.260 RESID 21 (D): -1.776 0.222 0.384 -1.439 -0.414 0.117 RESID 22 (E): 0.864 0.016 -0.536 -0.294 0.838 -0.221 RESID 23 (L): 2.499 -0.225 -1.875 -0.089 1.759 0.379 RESID 24 (E): -2.618 0.250 0.687 -0.121 0.111 -0.326 RESID 25 (L): -0.525 -0.056 0.133 -0.350 1.669 0.603 RESID 26 (R): 4.152 0.207 0.305 -53.764 -0.088 0.161 RESID 27 (D): -2.164 -0.709 -1.068 0.065 0.340 -0.347 RESID 28 (G): -1.688 ----- 0.964 0.350 ----- 0.270 RESID 29 (D): 0.604 -0.274 0.129 -53.755 -1.206 0.239 RESID 30 (I): -0.660 0.163 0.381 -0.533 -1.720 0.155 RESID 31 (V): -0.364 0.011 -0.154 -0.991 0.565 0.087 RESID 32 (D): -3.230 0.468 0.511 -0.103 0.682 0.054 RESID 33 (V): 1.770 -0.252 0.530 2.375 0.501 1.011 RESID 34 (M): 1.121 -0.181 -0.482 0.054 0.733 0.454 RESID 35 (E): -3.042 -0.116 -1.326 0.638 0.686 -0.295 RESID 36 (K): -0.927 -0.130 0.231 0.118 -1.468 0.082 RESID 37 (C): -0.666 -0.096 0.357 0.509 -1.143 -0.246 RESID 38 (D): -0.231 0.116 0.200 0.380 0.095 0.036 RESID 39 (D): -1.728 0.196 0.583 -0.265 -0.842 0.169 RESID 40 (G): 0.685 ----- 2.201 0.801 ----- 0.440 RESID 41 (W): 1.859 0.211 -0.659 2.443 -2.157 1.591 RESID 42 (F): 3.357 0.635 1.225 -3.018 -0.359 0.033 RESID 43 (V): -0.651 -0.268 1.311 -0.583 0.770 -0.371 RESID 44 (G): -2.308 ----- -2.813 1.935 ----- -0.507 RESID 45 (T): -2.014 0.044 1.941 -0.340 -1.215 0.093 RESID 46 (S): 1.469 0.037 2.069 -1.018 -0.260 -0.055 RESID 47 (R): -0.424 0.144 0.239 1.061 -0.273 0.136 RESID 48 (R): 2.356 0.028 0.360 0.949 0.000 0.933 RESID 49 (T): -5.166 -0.020 2.160 -0.273 0.784 0.158 RESID 50 (K): -3.694 -0.062 0.567 0.847 -0.515 0.155 RESID 51 (Q): 2.604 -0.102 -1.374 0.888 -0.547 -0.215 RESID 52 (F): -1.383 0.205 1.123 -0.924 1.117 -0.168 RESID 53 (G): -2.456 ----- -0.958 0.288 ----- 0.016 RESID 54 (T): -3.981 0.601 0.226 -1.542 1.181 -0.149 RESID 55 (F): -2.241 -0.518 ----- 1.058 -3.627 -1.069 RESID 56 (P): ----- -1.494 0.953 -0.800 -0.142 ----- RESID 57 (G): 0.817 ----- -1.213 -1.105 ----- -0.729 RESID 58 (N): -3.863 0.126 0.098 -0.544 -1.720 -0.296 RESID 59 (Y): 1.321 -0.451 0.764 2.072 0.399 -0.165 RESID 60 (V): -4.117 0.457 -0.231 -0.870 0.240 0.226 RESID 61 (K): -1.265 0.409 ----- 0.069 1.738 0.026 RESID 62 (P): ----- -1.303 -0.422 -0.523 0.016 ----- RESID 63 (L): -4.100 -0.494 -1.585 0.631 0.220 -0.412 RESID 64 (Y): 2.380 0.142 -0.755 -59.086 1.016 -0.093 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 60 Average Difference: 0.761 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 58 Average Difference: 0.014 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 58 Average Difference: -0.166 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 15.971 ppm Count: 63 Average Difference: 4.431 +/- 15.468 ppm DATA CS_STAT_INFO CB RMS: 9.093 ppm Count: 58 Average Difference: 1.035 +/- 9.113 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 60 Average Difference: -0.063 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 116.472 -1.370 RESID 2 (T): HA 4.421 4.421 4.201 0.220 RESID 2 (T): C 174.670 174.670 175.361 -0.691 RESID 2 (T): CA 0.000 0.000 64.103 -64.103 RESID 2 (T): CB 0.000 0.000 69.041 -69.041 RESID 2 (T): H 8.299 8.299 8.145 0.154 RESID 3 (S): N 117.894 117.894 117.911 -0.017 RESID 3 (S): HA 4.437 4.437 4.579 -0.142 RESID 3 (S): CA 58.631 58.631 57.948 0.683 RESID 3 (S): CB 63.886 63.886 63.214 0.672 RESID 3 (S): H 8.364 8.364 8.209 0.155 RESID 4 (Q): N 122.020 122.020 125.879 -3.859 RESID 4 (Q): HA 4.338 4.338 4.305 0.033 RESID 4 (Q): CA 56.038 56.038 55.475 0.563 RESID 4 (Q): CB 29.636 29.636 28.991 0.645 RESID 4 (Q): H 8.403 8.403 8.127 0.276 RESID 5 (D): N 121.296 121.296 121.372 -0.076 RESID 5 (D): HA 4.568 4.568 4.614 -0.046 RESID 5 (D): C 175.558 175.558 175.675 -0.117 RESID 5 (D): CA 54.664 54.664 54.810 -0.146 RESID 5 (D): CB 41.320 41.320 39.096 2.224 RESID 5 (D): H 8.268 8.268 8.400 -0.132 RESID 6 (L): N 121.230 121.230 121.415 -0.185 RESID 6 (L): HA 4.316 4.316 4.335 -0.019 RESID 6 (L): C 176.489 176.489 175.555 0.934 RESID 6 (L): CA 0.000 0.000 55.843 -55.843 RESID 6 (L): CB 42.830 42.830 43.784 -0.954 RESID 6 (L): H 7.833 7.833 7.707 0.126 RESID 7 (F): N 119.516 119.516 116.223 3.293 RESID 7 (F): HA 4.897 4.897 4.449 0.448 RESID 7 (F): C 175.228 175.228 172.433 2.795 RESID 7 (F): CA 57.049 57.049 58.082 -1.033 RESID 7 (F): CB 40.687 40.687 41.341 -0.654 RESID 7 (F): H 8.285 8.285 7.981 0.304 RESID 8 (S): N 117.412 117.412 120.296 -2.884 RESID 8 (S): HA 5.364 5.364 5.100 0.264 RESID 8 (S): C 173.206 173.206 173.036 0.170 RESID 8 (S): CA 58.572 58.572 57.155 1.417 RESID 8 (S): CB 64.695 64.695 64.755 -0.060 RESID 8 (S): H 8.256 8.256 8.119 0.137 RESID 9 (Y): N 123.596 123.596 122.531 1.065 RESID 9 (Y): HA 5.079 5.079 5.417 -0.338 RESID 9 (Y): C 173.446 173.446 174.895 -1.449 RESID 9 (Y): CA 56.844 56.844 55.696 1.148 RESID 9 (Y): CB 42.746 42.746 42.101 0.645 RESID 9 (Y): H 9.285 9.285 9.256 0.029 RESID 10 (Q): N 120.038 120.038 120.416 -0.378 RESID 10 (Q): HA 5.486 5.486 5.204 0.282 RESID 10 (Q): C 175.648 175.648 174.987 0.661 RESID 10 (Q): CA 53.377 53.377 53.475 -0.098 RESID 10 (Q): CB 33.081 33.081 32.962 0.119 RESID 10 (Q): H 9.509 9.509 9.045 0.464 RESID 11 (A): N 128.248 128.248 128.655 -0.407 RESID 11 (A): HA 4.722 4.722 4.743 -0.021 RESID 11 (A): C 178.266 178.266 177.327 0.939 RESID 11 (A): CA 52.723 52.723 52.141 0.582 RESID 11 (A): CB 19.046 19.046 19.546 -0.500 RESID 11 (A): H 9.584 9.584 9.264 0.320 RESID 12 (L): N 126.548 126.548 125.923 0.625 RESID 12 (L): HA 4.064 4.064 4.082 -0.018 RESID 12 (L): C 175.182 175.182 176.745 -1.563 RESID 12 (L): CA 55.373 55.373 57.097 -1.724 RESID 12 (L): CB 43.758 43.758 42.429 1.329 RESID 12 (L): H 9.298 9.298 8.958 0.340 RESID 13 (Y): N 112.997 112.997 114.206 -1.209 RESID 13 (Y): HA 4.814 4.814 4.739 0.075 RESID 13 (Y): C 173.882 173.882 174.859 -0.977 RESID 13 (Y): CA 53.835 53.835 55.960 -2.125 RESID 13 (Y): CB 42.324 42.324 42.216 0.108 RESID 13 (Y): H 7.115 7.115 7.565 -0.450 RESID 14 (S): N 113.679 113.679 116.175 -2.496 RESID 14 (S): HA 4.424 4.424 4.699 -0.275 RESID 14 (S): C 173.315 173.315 172.860 0.455 RESID 14 (S): CA 58.675 58.675 57.901 0.774 RESID 14 (S): CB 63.973 63.973 63.481 0.492 RESID 14 (S): H 8.367 8.367 8.571 -0.204 RESID 15 (Y): N 123.628 123.628 127.357 -3.729 RESID 15 (Y): HA 4.682 4.682 4.508 0.174 RESID 15 (Y): C 173.334 173.334 173.518 -0.184 RESID 15 (Y): CA 58.746 58.746 57.165 1.581 RESID 15 (Y): CB 42.071 42.071 41.436 0.635 RESID 15 (Y): H 9.012 9.012 8.770 0.242 RESID 16 (I): N 129.105 129.105 128.587 0.518 RESID 16 (I): HA 4.369 4.369 4.274 0.095 RESID 16 (I): CA 56.482 56.482 56.086 0.396 RESID 16 (I): CB 37.995 37.995 37.168 0.827 RESID 16 (I): H 7.493 7.493 7.816 -0.324 RESID 17 (P): HA 4.447 4.447 4.486 -0.039 RESID 17 (P): C 177.502 177.502 176.646 0.856 RESID 17 (P): CA 63.106 63.106 62.961 0.145 RESID 17 (P): CB 34.053 34.053 32.055 1.998 RESID 18 (Q): N 120.769 120.769 121.141 -0.372 RESID 18 (Q): HA 4.284 4.284 4.111 0.173 RESID 18 (Q): C 175.436 175.436 175.832 -0.396 RESID 18 (Q): CA 55.065 55.065 56.897 -1.832 RESID 18 (Q): CB 30.401 30.401 29.165 1.236 RESID 18 (Q): H 9.296 9.296 8.812 0.484 RESID 19 (N): N 113.052 113.052 116.702 -3.650 RESID 19 (N): HA 4.787 4.787 4.899 -0.112 RESID 19 (N): C 175.773 175.773 174.386 1.387 RESID 19 (N): CA 52.239 52.239 52.642 -0.403 RESID 19 (N): CB 41.637 41.637 41.330 0.307 RESID 19 (N): H 7.493 7.493 7.699 -0.206 RESID 20 (D): N 118.402 118.402 120.285 -1.883 RESID 20 (D): HA 4.554 4.554 4.436 0.118 RESID 20 (D): C 176.051 176.051 176.658 -0.607 RESID 20 (D): CA 56.688 56.688 55.808 0.880 RESID 20 (D): CB 40.775 40.775 41.162 -0.387 RESID 20 (D): H 8.682 8.682 8.957 -0.275 RESID 21 (D): N 116.989 116.989 117.501 -0.512 RESID 21 (D): HA 4.808 4.808 4.500 0.308 RESID 21 (D): C 176.439 176.439 176.424 0.015 RESID 21 (D): CA 54.362 54.362 55.493 -1.131 RESID 21 (D): CB 40.707 40.707 41.060 -0.353 RESID 21 (D): H 8.576 8.576 8.409 0.167 RESID 22 (E): N 119.572 119.572 117.629 1.943 RESID 22 (E): HA 5.290 5.290 4.734 0.556 RESID 22 (E): C 175.427 175.427 175.757 -0.330 RESID 22 (E): CA 55.243 55.243 55.352 -0.110 RESID 22 (E): CB 32.529 32.529 31.796 0.733 RESID 22 (E): H 7.529 7.529 7.615 -0.086 RESID 23 (L): N 124.349 124.349 121.997 2.352 RESID 23 (L): HA 4.355 4.355 4.647 -0.292 RESID 23 (L): C 173.919 173.919 176.157 -2.238 RESID 23 (L): CA 53.322 53.322 53.336 -0.014 RESID 23 (L): CB 45.768 45.768 43.923 1.845 RESID 23 (L): H 8.799 8.799 8.769 0.030 RESID 24 (E): N 122.615 122.615 123.367 -0.752 RESID 24 (E): HA 4.551 4.551 4.325 0.226 RESID 24 (E): C 176.413 176.413 175.840 0.573 RESID 24 (E): CA 56.379 56.379 56.798 -0.419 RESID 24 (E): CB 29.971 29.971 30.246 -0.275 RESID 24 (E): H 8.078 8.078 8.493 -0.415 RESID 25 (L): N 125.666 125.666 125.810 -0.144 RESID 25 (L): HA 4.637 4.637 4.709 -0.072 RESID 25 (L): C 176.236 176.236 176.094 0.142 RESID 25 (L): CA 53.699 53.699 54.012 -0.313 RESID 25 (L): CB 45.305 45.305 43.574 1.731 RESID 25 (L): H 8.697 8.697 8.291 0.406 RESID 26 (R): N 124.689 124.689 121.303 3.386 RESID 26 (R): HA 4.750 4.750 4.627 0.123 RESID 26 (R): C 174.830 174.830 174.669 0.161 RESID 26 (R): CA 0.000 0.000 54.130 -54.130 RESID 26 (R): CB 32.685 32.685 32.802 -0.117 RESID 26 (R): H 8.695 8.695 8.590 0.105 RESID 27 (D): N 121.139 121.139 124.144 -3.005 RESID 27 (D): HA 3.495 3.495 4.176 -0.681 RESID 27 (D): C 176.106 176.106 177.290 -1.184 RESID 27 (D): CA 56.136 56.136 55.834 0.302 RESID 27 (D): CB 40.327 40.327 40.310 0.017 RESID 27 (D): H 8.218 8.218 8.765 -0.547 RESID 28 (G): N 113.430 113.430 115.117 -1.687 RESID 28 (G): C 174.968 174.968 174.051 0.917 RESID 28 (G): CA 45.033 45.033 44.662 0.371 RESID 28 (G): H 8.563 8.563 8.316 0.247 RESID 29 (D): N 122.391 122.391 121.803 0.588 RESID 29 (D): HA 4.510 4.510 4.738 -0.228 RESID 29 (D): C 175.229 175.229 175.111 0.118 RESID 29 (D): CA 0.000 0.000 53.948 -53.948 RESID 29 (D): CB 41.609 41.609 42.708 -1.099 RESID 29 (D): H 8.469 8.469 8.220 0.249 RESID 30 (I): N 121.551 121.551 122.340 -0.789 RESID 30 (I): HA 5.027 5.027 4.919 0.108 RESID 30 (I): C 175.466 175.466 175.080 0.386 RESID 30 (I): CA 60.038 60.038 60.516 -0.478 RESID 30 (I): CB 38.343 38.343 40.058 -1.715 RESID 30 (I): H 8.630 8.630 8.443 0.187 RESID 31 (V): N 126.077 126.077 126.263 -0.186 RESID 31 (V): HA 4.861 4.861 4.888 -0.027 RESID 31 (V): C 174.298 174.298 174.102 0.196 RESID 31 (V): CA 59.348 59.348 60.304 -0.956 RESID 31 (V): CB 35.556 35.556 35.194 0.361 RESID 31 (V): H 9.325 9.325 9.097 0.228 RESID 32 (D): N 125.845 125.845 127.988 -2.143 RESID 32 (D): HA 5.399 5.399 5.114 0.285 RESID 32 (D): C 175.878 175.878 175.263 0.615 RESID 32 (D): CA 54.058 54.058 53.212 0.846 RESID 32 (D): CB 42.186 42.186 42.673 -0.487 RESID 32 (D): H 8.648 8.648 8.322 0.326 RESID 33 (V): N 127.691 127.691 126.933 0.758 RESID 33 (V): HA 4.225 4.225 4.748 -0.523 RESID 33 (V): C 174.990 174.990 174.988 0.002 RESID 33 (V): CA 64.187 64.187 61.485 2.702 RESID 33 (V): CB 33.269 33.269 33.456 -0.187 RESID 33 (V): H 9.417 9.417 8.796 0.621 RESID 34 (M): N 126.727 126.727 125.961 0.766 RESID 34 (M): HA 4.676 4.676 4.790 -0.114 RESID 34 (M): C 175.448 175.448 176.600 -1.152 RESID 34 (M): CA 56.116 56.116 55.646 0.470 RESID 34 (M): CB 35.470 35.470 33.852 1.618 RESID 34 (M): H 9.372 9.372 9.374 -0.003 RESID 35 (E): N 118.079 118.079 120.472 -2.393 RESID 35 (E): HA 4.521 4.521 4.667 -0.146 RESID 35 (E): C 173.316 173.316 174.291 -0.975 RESID 35 (E): CA 55.788 55.788 54.941 0.847 RESID 35 (E): CB 33.524 33.524 33.459 0.064 RESID 35 (E): H 7.739 7.739 7.807 -0.068 RESID 36 (K): N 124.081 124.081 124.239 -0.158 RESID 36 (K): HA 4.430 4.430 4.590 -0.160 RESID 36 (K): C 175.797 175.797 175.928 -0.131 RESID 36 (K): CA 55.560 55.560 55.454 0.106 RESID 36 (K): CB 32.974 32.974 33.437 -0.463 RESID 36 (K): H 8.577 8.577 8.414 0.163 RESID 37 (C): N 122.585 122.585 124.340 -1.755 RESID 37 (C): HA 4.599 4.599 4.556 0.043 RESID 37 (C): C 176.540 176.540 176.656 -0.116 RESID 37 (C): CA 58.542 58.542 58.440 0.102 RESID 37 (C): CB 29.399 29.399 29.545 -0.146 RESID 37 (C): H 8.675 8.675 8.651 0.024 RESID 38 (D): N 123.650 123.650 122.436 1.214 RESID 38 (D): HA 4.435 4.435 4.416 0.019 RESID 38 (D): C 176.151 176.151 176.123 0.028 RESID 38 (D): CA 56.722 56.722 56.850 -0.128 RESID 38 (D): CB 40.498 40.498 40.795 -0.297 RESID 38 (D): H 9.039 9.039 8.905 0.134 RESID 39 (D): N 117.104 117.104 115.974 1.130 RESID 39 (D): HA 4.558 4.558 4.262 0.296 RESID 39 (D): C 177.152 177.152 176.443 0.709 RESID 39 (D): CA 53.457 53.457 53.367 0.090 RESID 39 (D): CB 40.102 40.102 40.005 0.097 RESID 39 (D): H 8.029 8.029 7.868 0.161 RESID 40 (G): N 106.440 106.440 105.818 0.622 RESID 40 (G): C 174.808 174.808 173.304 1.504 RESID 40 (G): CA 45.336 45.336 44.154 1.181 RESID 40 (G): H 8.068 8.068 7.206 0.862 RESID 41 (W): N 122.773 122.773 121.245 1.528 RESID 41 (W): HA 4.315 4.315 4.189 0.126 RESID 41 (W): C 174.465 174.465 174.783 -0.318 RESID 41 (W): CA 58.274 58.274 55.874 2.400 RESID 41 (W): CB 27.994 27.994 29.962 -1.968 RESID 41 (W): H 8.081 8.081 7.718 0.363 RESID 42 (F): N 120.693 120.693 118.246 2.447 RESID 42 (F): HA 5.341 5.341 4.871 0.470 RESID 42 (F): C 175.553 175.553 174.325 1.228 RESID 42 (F): CA 52.264 52.264 55.143 -2.879 RESID 42 (F): CB 41.401 41.401 42.079 -0.678 RESID 42 (F): H 8.665 8.665 8.805 -0.140 RESID 43 (V): N 119.702 119.702 120.058 -0.356 RESID 43 (V): HA 4.656 4.656 5.131 -0.475 RESID 43 (V): C 176.743 176.743 175.688 1.055 RESID 43 (V): CA 60.952 60.952 61.333 -0.381 RESID 43 (V): CB 34.578 34.578 33.944 0.634 RESID 43 (V): H 8.644 8.644 8.921 -0.277 RESID 44 (G): N 113.197 113.197 115.195 -1.998 RESID 44 (G): C 169.281 169.281 172.161 -2.880 RESID 44 (G): CA 46.949 46.949 45.998 0.951 RESID 44 (G): H 8.932 8.932 9.504 -0.572 RESID 45 (T): N 112.783 112.783 115.296 -2.513 RESID 45 (T): HA 5.559 5.559 5.604 -0.045 RESID 45 (T): C 175.202 175.202 173.300 1.902 RESID 45 (T): CA 60.470 60.470 60.843 -0.373 RESID 45 (T): CB 71.148 71.148 72.270 -1.122 RESID 45 (T): H 8.501 8.501 8.246 0.255 RESID 46 (S): N 120.544 120.544 118.896 1.648 RESID 46 (S): HA 4.544 4.544 4.466 0.078 RESID 46 (S): C 176.997 176.997 174.817 2.180 RESID 46 (S): CA 56.959 56.959 57.649 -0.690 RESID 46 (S): CB 63.941 63.941 64.306 -0.365 RESID 46 (S): H 8.637 8.637 8.774 -0.137 RESID 47 (R): N 129.066 129.066 128.899 0.167 RESID 47 (R): HA 4.266 4.266 4.122 0.144 RESID 47 (R): C 177.356 177.356 177.111 0.245 RESID 47 (R): CA 59.508 59.508 58.413 1.095 RESID 47 (R): CB 30.116 30.116 30.482 -0.366 RESID 47 (R): H 9.086 9.086 8.931 0.155 RESID 48 (R): N 118.892 118.892 116.603 2.289 RESID 48 (R): HA 4.273 4.273 4.218 0.055 RESID 48 (R): C 177.895 177.895 177.520 0.375 RESID 48 (R): CA 59.240 59.240 58.363 0.877 RESID 48 (R): CB 30.911 30.911 30.715 0.196 RESID 48 (R): H 8.533 8.533 7.781 0.752 RESID 49 (T): N 105.127 105.127 109.978 -4.851 RESID 49 (T): HA 4.375 4.375 4.399 -0.024 RESID 49 (T): C 176.037 176.037 174.073 1.964 RESID 49 (T): CA 61.513 61.513 61.814 -0.301 RESID 49 (T): CB 70.686 70.686 70.050 0.636 RESID 49 (T): H 7.809 7.809 7.651 0.158 RESID 50 (K): N 115.682 115.682 119.373 -3.691 RESID 50 (K): HA 4.096 4.096 4.161 -0.065 RESID 50 (K): C 175.503 175.503 174.932 0.571 RESID 50 (K): CA 57.925 57.925 57.216 0.709 RESID 50 (K): CB 29.210 29.210 29.772 -0.562 RESID 50 (K): H 8.037 8.037 7.911 0.126 RESID 51 (Q): N 118.240 118.240 115.472 2.768 RESID 51 (Q): HA 4.445 4.445 4.496 -0.051 RESID 51 (Q): C 173.051 173.051 174.424 -1.373 RESID 51 (Q): CA 55.634 55.634 54.986 0.648 RESID 51 (Q): CB 29.853 29.853 30.218 -0.365 RESID 51 (Q): H 7.763 7.763 7.915 -0.152 RESID 52 (F): N 122.141 122.141 123.799 -1.658 RESID 52 (F): HA 5.695 5.695 5.562 0.133 RESID 52 (F): C 175.869 175.869 174.716 1.153 RESID 52 (F): CA 55.531 55.531 56.338 -0.807 RESID 52 (F): CB 43.175 43.175 41.580 1.595 RESID 52 (F): H 8.566 8.566 8.737 -0.171 RESID 53 (G): N 112.949 112.949 115.893 -2.944 RESID 53 (G): C 170.867 170.867 171.937 -1.070 RESID 53 (G): CA 45.757 45.757 45.454 0.303 RESID 53 (G): H 8.561 8.561 8.824 -0.263 RESID 54 (T): N 112.887 112.887 116.762 -3.875 RESID 54 (T): HA 5.973 5.973 5.455 0.518 RESID 54 (T): C 173.257 173.257 173.239 0.018 RESID 54 (T): CA 58.605 58.605 59.969 -1.364 RESID 54 (T): CB 71.662 71.662 70.273 1.389 RESID 54 (T): H 8.493 8.493 7.895 0.598 RESID 55 (F): N 120.587 120.587 123.152 -2.565 RESID 55 (F): HA 4.642 4.642 5.233 -0.591 RESID 55 (F): CA 55.409 55.409 54.306 1.103 RESID 55 (F): CB 36.711 36.711 40.311 -3.600 RESID 55 (F): H 8.254 8.254 9.513 -1.259 RESID 56 (P): HA 2.804 2.804 4.419 -1.615 RESID 56 (P): C 178.203 178.203 176.792 1.411 RESID 56 (P): CA 62.073 62.073 62.999 -0.926 RESID 56 (P): CB 30.616 30.616 30.532 0.084 RESID 57 (G): N 112.103 112.103 111.910 0.193 RESID 57 (G): C 174.153 174.153 174.645 -0.492 RESID 57 (G): CA 45.295 45.295 45.170 0.125 RESID 57 (G): H 7.812 7.812 7.951 -0.139 RESID 58 (N): N 113.060 113.060 116.950 -3.890 RESID 58 (N): HA 4.602 4.602 4.578 0.024 RESID 58 (N): C 175.621 175.621 174.870 0.751 RESID 58 (N): CA 53.590 53.590 53.611 -0.021 RESID 58 (N): CB 36.235 36.235 38.832 -2.597 RESID 58 (N): H 8.024 8.024 8.123 -0.099 RESID 59 (Y): N 118.964 118.964 117.720 1.244 RESID 59 (Y): HA 4.477 4.477 4.838 -0.361 RESID 59 (Y): C 175.251 175.251 174.251 1.000 RESID 59 (Y): CA 59.528 59.528 56.273 3.255 RESID 59 (Y): CB 38.319 38.319 38.664 -0.346 RESID 59 (Y): H 7.782 7.782 7.670 0.112 RESID 60 (V): N 108.904 108.904 112.651 -3.747 RESID 60 (V): HA 5.509 5.509 5.125 0.384 RESID 60 (V): C 173.950 173.950 174.230 -0.280 RESID 60 (V): CA 58.301 58.301 59.095 -0.794 RESID 60 (V): CB 36.827 36.827 36.875 -0.048 RESID 60 (V): H 7.512 7.512 7.264 0.248 RESID 61 (K): N 118.497 118.497 119.460 -0.963 RESID 61 (K): HA 5.267 5.267 4.791 0.476 RESID 61 (K): CA 52.637 52.637 52.477 0.160 RESID 61 (K): CB 34.793 34.793 33.751 1.042 RESID 61 (K): H 8.980 8.980 9.027 -0.047 RESID 62 (P): HA 3.619 3.619 4.906 -1.287 RESID 62 (P): C 176.069 176.069 176.297 -0.228 RESID 62 (P): CA 63.271 63.271 63.601 -0.330 RESID 62 (P): CB 31.976 31.976 31.988 -0.012 RESID 63 (L): N 122.887 122.887 124.655 -1.768 RESID 63 (L): HA 4.240 4.240 4.330 -0.090 RESID 63 (L): C 176.177 176.177 176.653 -0.476 RESID 63 (L): CA 54.882 54.882 53.398 1.484 RESID 63 (L): CB 42.964 42.964 43.833 -0.869 RESID 63 (L): H 7.961 7.961 7.993 -0.032 RESID 64 (Y): N 120.687 120.687 119.348 1.339 RESID 64 (Y): HA 4.552 4.552 4.618 -0.066 RESID 64 (Y): C 175.025 175.025 175.871 -0.846 RESID 64 (Y): CA 0.000 0.000 58.100 -58.100 RESID 64 (Y): CB 38.767 38.767 38.361 0.406 RESID 64 (Y): H 8.085 8.085 7.948 0.137 N HA C CA CB H RESID 3 (S): -0.017 -0.142 ----- 0.683 0.672 0.155 RESID 4 (Q): -3.859 0.033 ----- 0.563 0.645 0.276 RESID 5 (D): -0.076 -0.046 -0.117 -0.146 2.224 -0.132 RESID 6 (L): -0.185 -0.019 0.934 -55.843 -0.954 0.126 RESID 7 (F): 3.293 0.448 2.795 -1.033 -0.654 0.304 RESID 8 (S): -2.884 0.264 0.170 1.417 -0.060 0.137 RESID 9 (Y): 1.065 -0.338 -1.449 1.148 0.645 0.029 RESID 10 (Q): -0.378 0.282 0.661 -0.098 0.119 0.464 RESID 11 (A): -0.407 -0.021 0.939 0.582 -0.500 0.320 RESID 12 (L): 0.625 -0.018 -1.563 -1.724 1.329 0.340 RESID 13 (Y): -1.209 0.075 -0.977 -2.125 0.108 -0.450 RESID 14 (S): -2.496 -0.275 0.455 0.774 0.492 -0.204 RESID 15 (Y): -3.729 0.174 -0.184 1.581 0.635 0.242 RESID 16 (I): 0.518 0.095 ----- 0.396 0.827 -0.324 RESID 17 (P): ----- -0.039 0.856 0.145 1.998 ----- RESID 18 (Q): -0.372 0.173 -0.396 -1.832 1.236 0.484 RESID 19 (N): -3.650 -0.112 1.387 -0.403 0.307 -0.206 RESID 20 (D): -1.883 0.118 -0.607 0.880 -0.387 -0.275 RESID 21 (D): -0.512 0.308 0.015 -1.131 -0.353 0.167 RESID 22 (E): 1.943 0.556 -0.330 -0.110 0.733 -0.086 RESID 23 (L): 2.352 -0.292 -2.238 -0.014 1.845 0.030 RESID 24 (E): -0.752 0.226 0.573 -0.419 -0.275 -0.415 RESID 25 (L): -0.144 -0.072 0.142 -0.313 1.731 0.406 RESID 26 (R): 3.386 0.123 0.161 -54.130 -0.117 0.105 RESID 27 (D): -3.005 -0.681 -1.184 0.302 0.017 -0.547 RESID 28 (G): -1.687 ----- 0.917 0.371 ----- 0.247 RESID 29 (D): 0.588 -0.228 0.118 -53.948 -1.099 0.249 RESID 30 (I): -0.789 0.108 0.386 -0.478 -1.715 0.187 RESID 31 (V): -0.186 -0.027 0.196 -0.956 0.361 0.228 RESID 32 (D): -2.143 0.285 0.615 0.846 -0.487 0.326 RESID 33 (V): 0.758 -0.523 0.002 2.702 -0.187 0.621 RESID 34 (M): 0.766 -0.114 -1.152 0.470 1.618 -0.003 RESID 35 (E): -2.393 -0.146 -0.975 0.847 0.064 -0.068 RESID 36 (K): -0.158 -0.160 -0.131 0.106 -0.463 0.163 RESID 37 (C): -1.755 0.043 -0.116 0.102 -0.146 0.024 RESID 38 (D): 1.214 0.019 0.028 -0.128 -0.297 0.134 RESID 39 (D): 1.130 0.296 0.709 0.090 0.097 0.161 RESID 40 (G): 0.622 ----- 1.504 1.181 ----- 0.862 RESID 41 (W): 1.528 0.126 -0.318 2.400 -1.968 0.363 RESID 42 (F): 2.447 0.470 1.228 -2.879 -0.678 -0.140 RESID 43 (V): -0.356 -0.475 1.055 -0.381 0.634 -0.277 RESID 44 (G): -1.998 ----- -2.880 0.951 ----- -0.572 RESID 45 (T): -2.513 -0.045 1.902 -0.373 -1.122 0.255 RESID 46 (S): 1.648 0.078 2.180 -0.690 -0.365 -0.137 RESID 47 (R): 0.167 0.144 0.245 1.095 -0.366 0.155 RESID 48 (R): 2.289 0.055 0.375 0.877 0.196 0.752 RESID 49 (T): -4.851 -0.024 1.964 -0.301 0.636 0.158 RESID 50 (K): -3.691 -0.065 0.571 0.709 -0.562 0.126 RESID 51 (Q): 2.768 -0.051 -1.373 0.648 -0.365 -0.152 RESID 52 (F): -1.658 0.133 1.153 -0.807 1.595 -0.171 RESID 53 (G): -2.944 ----- -1.070 0.303 ----- -0.263 RESID 54 (T): -3.875 0.518 0.018 -1.364 1.389 0.598 RESID 55 (F): -2.565 -0.591 ----- 1.103 -3.600 -1.259 RESID 56 (P): ----- -1.615 1.411 -0.926 0.084 ----- RESID 57 (G): 0.193 ----- -0.492 0.125 ----- -0.139 RESID 58 (N): -3.890 0.024 0.751 -0.021 -2.597 -0.099 RESID 59 (Y): 1.244 -0.361 1.000 3.255 -0.346 0.112 RESID 60 (V): -3.747 0.384 -0.280 -0.794 -0.048 0.248 RESID 61 (K): -0.963 0.476 ----- 0.160 1.042 -0.047 RESID 62 (P): ----- -1.287 -0.228 -0.330 -0.012 ----- RESID 63 (L): -1.768 -0.090 -0.476 1.484 -0.869 -0.032 RESID 64 (Y): 1.339 -0.066 -0.846 -58.100 0.406 0.137 DATA CS_STAT_INFO N RMS: 2.122 ppm Count: 60 Average Difference: 0.650 +/- 2.037 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 58 Average Difference: 0.029 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 58 Average Difference: -0.127 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 16.191 ppm Count: 63 Average Difference: 4.406 +/- 15.705 ppm DATA CS_STAT_INFO CB RMS: 9.127 ppm Count: 58 Average Difference: 1.137 +/- 9.135 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 60 Average Difference: -0.064 +/- 0.341 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 116.070 -0.968 RESID 2 (T): HA 4.421 4.421 4.343 0.078 RESID 2 (T): C 174.670 174.670 173.737 0.933 RESID 2 (T): CA 0.000 0.000 62.961 -62.961 RESID 2 (T): CB 0.000 0.000 69.219 -69.219 RESID 2 (T): H 8.299 8.299 8.231 0.068 RESID 3 (S): N 117.894 117.894 118.579 -0.685 RESID 3 (S): HA 4.437 4.437 4.702 -0.265 RESID 3 (S): CA 58.631 58.631 57.127 1.504 RESID 3 (S): CB 63.886 63.886 63.783 0.103 RESID 3 (S): H 8.364 8.364 7.807 0.557 RESID 4 (Q): N 122.020 122.020 124.288 -2.268 RESID 4 (Q): HA 4.338 4.338 4.505 -0.167 RESID 4 (Q): CA 56.038 56.038 56.396 -0.358 RESID 4 (Q): CB 29.636 29.636 28.779 0.857 RESID 4 (Q): H 8.403 8.403 8.561 -0.158 RESID 5 (D): N 121.296 121.296 119.233 2.063 RESID 5 (D): HA 4.568 4.568 4.709 -0.141 RESID 5 (D): C 175.558 175.558 176.293 -0.735 RESID 5 (D): CA 54.664 54.664 53.452 1.212 RESID 5 (D): CB 41.320 41.320 39.798 1.522 RESID 5 (D): H 8.268 8.268 8.514 -0.246 RESID 6 (L): N 121.230 121.230 121.899 -0.669 RESID 6 (L): HA 4.316 4.316 4.125 0.191 RESID 6 (L): C 176.489 176.489 176.473 0.016 RESID 6 (L): CA 0.000 0.000 56.773 -56.773 RESID 6 (L): CB 42.830 42.830 42.740 0.090 RESID 6 (L): H 7.833 7.833 7.611 0.222 RESID 7 (F): N 119.516 119.516 116.747 2.769 RESID 7 (F): HA 4.897 4.897 4.567 0.330 RESID 7 (F): C 175.228 175.228 173.106 2.122 RESID 7 (F): CA 57.049 57.049 56.104 0.945 RESID 7 (F): CB 40.687 40.687 40.734 -0.047 RESID 7 (F): H 8.285 8.285 8.610 -0.325 RESID 8 (S): N 117.412 117.412 122.343 -4.931 RESID 8 (S): HA 5.364 5.364 4.826 0.538 RESID 8 (S): C 173.206 173.206 172.458 0.748 RESID 8 (S): CA 58.572 58.572 56.220 2.352 RESID 8 (S): CB 64.695 64.695 64.790 -0.095 RESID 8 (S): H 8.256 8.256 8.673 -0.417 RESID 9 (Y): N 123.596 123.596 123.643 -0.047 RESID 9 (Y): HA 5.079 5.079 5.394 -0.316 RESID 9 (Y): C 173.446 173.446 174.419 -0.973 RESID 9 (Y): CA 56.844 56.844 55.029 1.815 RESID 9 (Y): CB 42.746 42.746 42.130 0.616 RESID 9 (Y): H 9.285 9.285 9.136 0.149 RESID 10 (Q): N 120.038 120.038 120.969 -0.931 RESID 10 (Q): HA 5.486 5.486 4.992 0.494 RESID 10 (Q): C 175.648 175.648 174.946 0.702 RESID 10 (Q): CA 53.377 53.377 53.685 -0.308 RESID 10 (Q): CB 33.081 33.081 32.668 0.413 RESID 10 (Q): H 9.509 9.509 8.960 0.549 RESID 11 (A): N 128.248 128.248 128.993 -0.745 RESID 11 (A): HA 4.722 4.722 4.777 -0.055 RESID 11 (A): C 178.266 178.266 177.262 1.004 RESID 11 (A): CA 52.723 52.723 52.070 0.653 RESID 11 (A): CB 19.046 19.046 19.634 -0.588 RESID 11 (A): H 9.584 9.584 9.267 0.317 RESID 12 (L): N 126.548 126.548 124.873 1.675 RESID 12 (L): HA 4.064 4.064 4.040 0.024 RESID 12 (L): C 175.182 175.182 176.507 -1.325 RESID 12 (L): CA 55.373 55.373 56.376 -1.003 RESID 12 (L): CB 43.758 43.758 42.467 1.291 RESID 12 (L): H 9.298 9.298 8.781 0.517 RESID 13 (Y): N 112.997 112.997 114.474 -1.477 RESID 13 (Y): HA 4.814 4.814 4.729 0.085 RESID 13 (Y): C 173.882 173.882 173.876 0.006 RESID 13 (Y): CA 53.835 53.835 56.109 -2.274 RESID 13 (Y): CB 42.324 42.324 41.639 0.685 RESID 13 (Y): H 7.115 7.115 7.438 -0.323 RESID 14 (S): N 113.679 113.679 115.923 -2.244 RESID 14 (S): HA 4.424 4.424 4.565 -0.141 RESID 14 (S): C 173.315 173.315 172.807 0.508 RESID 14 (S): CA 58.675 58.675 58.447 0.228 RESID 14 (S): CB 63.973 63.973 63.698 0.275 RESID 14 (S): H 8.367 8.367 8.501 -0.134 RESID 15 (Y): N 123.628 123.628 127.953 -4.325 RESID 15 (Y): HA 4.682 4.682 4.525 0.157 RESID 15 (Y): C 173.334 173.334 173.434 -0.100 RESID 15 (Y): CA 58.746 58.746 56.977 1.769 RESID 15 (Y): CB 42.071 42.071 41.517 0.554 RESID 15 (Y): H 9.012 9.012 8.940 0.072 RESID 16 (I): N 129.105 129.105 128.861 0.244 RESID 16 (I): HA 4.369 4.369 4.231 0.138 RESID 16 (I): CA 56.482 56.482 55.921 0.561 RESID 16 (I): CB 37.995 37.995 37.216 0.779 RESID 16 (I): H 7.493 7.493 7.802 -0.309 RESID 17 (P): HA 4.447 4.447 4.486 -0.039 RESID 17 (P): C 177.502 177.502 176.392 1.110 RESID 17 (P): CA 63.106 63.106 62.916 0.190 RESID 17 (P): CB 34.053 34.053 32.166 1.887 RESID 18 (Q): N 120.769 120.769 120.275 0.494 RESID 18 (Q): HA 4.284 4.284 4.266 0.018 RESID 18 (Q): C 175.436 175.436 176.116 -0.680 RESID 18 (Q): CA 55.065 55.065 56.415 -1.350 RESID 18 (Q): CB 30.401 30.401 29.603 0.798 RESID 18 (Q): H 9.296 9.296 8.618 0.678 RESID 19 (N): N 113.052 113.052 118.825 -5.773 RESID 19 (N): HA 4.787 4.787 4.878 -0.091 RESID 19 (N): C 175.773 175.773 175.354 0.419 RESID 19 (N): CA 52.239 52.239 52.388 -0.149 RESID 19 (N): CB 41.637 41.637 41.012 0.625 RESID 19 (N): H 7.493 7.493 8.756 -1.263 RESID 20 (D): N 118.402 118.402 120.876 -2.474 RESID 20 (D): HA 4.554 4.554 4.533 0.021 RESID 20 (D): C 176.051 176.051 176.245 -0.194 RESID 20 (D): CA 56.688 56.688 55.546 1.142 RESID 20 (D): CB 40.775 40.775 40.971 -0.196 RESID 20 (D): H 8.682 8.682 8.833 -0.151 RESID 21 (D): N 116.989 116.989 117.880 -0.891 RESID 21 (D): HA 4.808 4.808 4.579 0.229 RESID 21 (D): C 176.439 176.439 176.327 0.112 RESID 21 (D): CA 54.362 54.362 55.213 -0.851 RESID 21 (D): CB 40.707 40.707 40.886 -0.180 RESID 21 (D): H 8.576 8.576 8.382 0.194 RESID 22 (E): N 119.572 119.572 118.492 1.080 RESID 22 (E): HA 5.290 5.290 4.995 0.295 RESID 22 (E): C 175.427 175.427 175.820 -0.393 RESID 22 (E): CA 55.243 55.243 55.386 -0.143 RESID 22 (E): CB 32.529 32.529 31.663 0.866 RESID 22 (E): H 7.529 7.529 7.429 0.100 RESID 23 (L): N 124.349 124.349 122.084 2.265 RESID 23 (L): HA 4.355 4.355 4.640 -0.285 RESID 23 (L): C 173.919 173.919 176.066 -2.147 RESID 23 (L): CA 53.322 53.322 53.265 0.057 RESID 23 (L): CB 45.768 45.768 43.985 1.783 RESID 23 (L): H 8.799 8.799 8.588 0.211 RESID 24 (E): N 122.615 122.615 123.544 -0.929 RESID 24 (E): HA 4.551 4.551 4.328 0.223 RESID 24 (E): C 176.413 176.413 175.800 0.613 RESID 24 (E): CA 56.379 56.379 56.699 -0.320 RESID 24 (E): CB 29.971 29.971 30.073 -0.102 RESID 24 (E): H 8.078 8.078 8.461 -0.383 RESID 25 (L): N 125.666 125.666 124.706 0.960 RESID 25 (L): HA 4.637 4.637 4.750 -0.113 RESID 25 (L): C 176.236 176.236 176.128 0.108 RESID 25 (L): CA 53.699 53.699 53.654 0.045 RESID 25 (L): CB 45.305 45.305 43.740 1.565 RESID 25 (L): H 8.697 8.697 8.217 0.480 RESID 26 (R): N 124.689 124.689 122.881 1.808 RESID 26 (R): HA 4.750 4.750 4.631 0.119 RESID 26 (R): C 174.830 174.830 174.858 -0.028 RESID 26 (R): CA 0.000 0.000 54.242 -54.242 RESID 26 (R): CB 32.685 32.685 33.927 -1.242 RESID 26 (R): H 8.695 8.695 8.576 0.119 RESID 27 (D): N 121.139 121.139 126.509 -5.370 RESID 27 (D): HA 3.495 3.495 4.202 -0.707 RESID 27 (D): C 176.106 176.106 177.059 -0.953 RESID 27 (D): CA 56.136 56.136 56.140 -0.004 RESID 27 (D): CB 40.327 40.327 40.277 0.050 RESID 27 (D): H 8.218 8.218 8.688 -0.470 RESID 28 (G): N 113.430 113.430 115.296 -1.866 RESID 28 (G): C 174.968 174.968 174.273 0.695 RESID 28 (G): CA 45.033 45.033 44.637 0.396 RESID 28 (G): H 8.563 8.563 8.600 -0.037 RESID 29 (D): N 122.391 122.391 121.641 0.750 RESID 29 (D): HA 4.510 4.510 4.770 -0.260 RESID 29 (D): C 175.229 175.229 174.915 0.314 RESID 29 (D): CA 0.000 0.000 54.683 -54.683 RESID 29 (D): CB 41.609 41.609 42.762 -1.153 RESID 29 (D): H 8.469 8.469 8.232 0.237 RESID 30 (I): N 121.551 121.551 122.036 -0.485 RESID 30 (I): HA 5.027 5.027 4.859 0.168 RESID 30 (I): C 175.466 175.466 175.043 0.423 RESID 30 (I): CA 60.038 60.038 60.778 -0.740 RESID 30 (I): CB 38.343 38.343 40.216 -1.873 RESID 30 (I): H 8.630 8.630 8.478 0.152 RESID 31 (V): N 126.077 126.077 126.027 0.050 RESID 31 (V): HA 4.861 4.861 4.731 0.130 RESID 31 (V): C 174.298 174.298 173.931 0.367 RESID 31 (V): CA 59.348 59.348 60.398 -1.050 RESID 31 (V): CB 35.556 35.556 35.198 0.358 RESID 31 (V): H 9.325 9.325 9.026 0.299 RESID 32 (D): N 125.845 125.845 127.958 -2.113 RESID 32 (D): HA 5.399 5.399 4.920 0.479 RESID 32 (D): C 175.878 175.878 174.953 0.925 RESID 32 (D): CA 54.058 54.058 53.440 0.618 RESID 32 (D): CB 42.186 42.186 42.690 -0.504 RESID 32 (D): H 8.648 8.648 8.404 0.244 RESID 33 (V): N 127.691 127.691 126.753 0.938 RESID 33 (V): HA 4.225 4.225 4.525 -0.300 RESID 33 (V): C 174.990 174.990 174.701 0.289 RESID 33 (V): CA 64.187 64.187 61.644 2.543 RESID 33 (V): CB 33.269 33.269 33.051 0.218 RESID 33 (V): H 9.417 9.417 8.573 0.844 RESID 34 (M): N 126.727 126.727 126.809 -0.082 RESID 34 (M): HA 4.676 4.676 4.714 -0.038 RESID 34 (M): C 175.448 175.448 176.141 -0.693 RESID 34 (M): CA 56.116 56.116 56.333 -0.217 RESID 34 (M): CB 35.470 35.470 34.474 0.996 RESID 34 (M): H 9.372 9.372 8.928 0.444 RESID 35 (E): N 118.079 118.079 121.348 -3.269 RESID 35 (E): HA 4.521 4.521 4.677 -0.156 RESID 35 (E): C 173.316 173.316 174.743 -1.427 RESID 35 (E): CA 55.788 55.788 55.256 0.532 RESID 35 (E): CB 33.524 33.524 32.498 1.026 RESID 35 (E): H 7.739 7.739 8.354 -0.615 RESID 36 (K): N 124.081 124.081 126.623 -2.542 RESID 36 (K): HA 4.430 4.430 4.752 -0.322 RESID 36 (K): C 175.797 175.797 175.767 0.030 RESID 36 (K): CA 55.560 55.560 55.529 0.031 RESID 36 (K): CB 32.974 32.974 33.213 -0.239 RESID 36 (K): H 8.577 8.577 8.573 0.004 RESID 37 (C): N 122.585 122.585 124.218 -1.633 RESID 37 (C): HA 4.599 4.599 4.562 0.037 RESID 37 (C): C 176.540 176.540 176.622 -0.082 RESID 37 (C): CA 58.542 58.542 58.394 0.148 RESID 37 (C): CB 29.399 29.399 29.927 -0.528 RESID 37 (C): H 8.675 8.675 9.120 -0.445 RESID 38 (D): N 123.650 123.650 123.382 0.268 RESID 38 (D): HA 4.435 4.435 4.439 -0.004 RESID 38 (D): C 176.151 176.151 175.994 0.157 RESID 38 (D): CA 56.722 56.722 57.013 -0.291 RESID 38 (D): CB 40.498 40.498 40.836 -0.338 RESID 38 (D): H 9.039 9.039 8.979 0.060 RESID 39 (D): N 117.104 117.104 116.264 0.840 RESID 39 (D): HA 4.558 4.558 4.347 0.211 RESID 39 (D): C 177.152 177.152 176.559 0.593 RESID 39 (D): CA 53.457 53.457 53.598 -0.141 RESID 39 (D): CB 40.102 40.102 40.078 0.024 RESID 39 (D): H 8.029 8.029 7.831 0.198 RESID 40 (G): N 106.440 106.440 105.672 0.768 RESID 40 (G): C 174.808 174.808 172.415 2.393 RESID 40 (G): CA 45.336 45.336 44.110 1.226 RESID 40 (G): H 8.068 8.068 7.240 0.828 RESID 41 (W): N 122.773 122.773 121.330 1.443 RESID 41 (W): HA 4.315 4.315 4.336 -0.021 RESID 41 (W): C 174.465 174.465 174.721 -0.256 RESID 41 (W): CA 58.274 58.274 55.282 2.992 RESID 41 (W): CB 27.994 27.994 28.818 -0.824 RESID 41 (W): H 8.081 8.081 7.614 0.467 RESID 42 (F): N 120.693 120.693 120.796 -0.103 RESID 42 (F): HA 5.341 5.341 4.747 0.594 RESID 42 (F): C 175.553 175.553 174.622 0.931 RESID 42 (F): CA 52.264 52.264 55.975 -3.711 RESID 42 (F): CB 41.401 41.401 41.020 0.381 RESID 42 (F): H 8.665 8.665 8.508 0.157 RESID 43 (V): N 119.702 119.702 119.305 0.397 RESID 43 (V): HA 4.656 4.656 5.096 -0.440 RESID 43 (V): C 176.743 176.743 175.849 0.894 RESID 43 (V): CA 60.952 60.952 61.388 -0.436 RESID 43 (V): CB 34.578 34.578 34.320 0.258 RESID 43 (V): H 8.644 8.644 8.980 -0.336 RESID 44 (G): N 113.197 113.197 115.390 -2.193 RESID 44 (G): C 169.281 169.281 172.211 -2.930 RESID 44 (G): CA 46.949 46.949 46.200 0.749 RESID 44 (G): H 8.932 8.932 9.370 -0.438 RESID 45 (T): N 112.783 112.783 115.464 -2.681 RESID 45 (T): HA 5.559 5.559 5.533 0.026 RESID 45 (T): C 175.202 175.202 173.042 2.160 RESID 45 (T): CA 60.470 60.470 60.825 -0.355 RESID 45 (T): CB 71.148 71.148 72.518 -1.370 RESID 45 (T): H 8.501 8.501 8.655 -0.154 RESID 46 (S): N 120.544 120.544 118.576 1.968 RESID 46 (S): HA 4.544 4.544 4.380 0.164 RESID 46 (S): C 176.997 176.997 174.880 2.117 RESID 46 (S): CA 56.959 56.959 58.110 -1.151 RESID 46 (S): CB 63.941 63.941 64.273 -0.332 RESID 46 (S): H 8.637 8.637 8.773 -0.136 RESID 47 (R): N 129.066 129.066 129.060 0.006 RESID 47 (R): HA 4.266 4.266 4.080 0.186 RESID 47 (R): C 177.356 177.356 177.180 0.176 RESID 47 (R): CA 59.508 59.508 58.612 0.896 RESID 47 (R): CB 30.116 30.116 30.465 -0.349 RESID 47 (R): H 9.086 9.086 8.984 0.102 RESID 48 (R): N 118.892 118.892 116.519 2.373 RESID 48 (R): HA 4.273 4.273 4.213 0.060 RESID 48 (R): C 177.895 177.895 177.636 0.259 RESID 48 (R): CA 59.240 59.240 58.356 0.884 RESID 48 (R): CB 30.911 30.911 30.625 0.286 RESID 48 (R): H 8.533 8.533 7.814 0.719 RESID 49 (T): N 105.127 105.127 110.125 -4.998 RESID 49 (T): HA 4.375 4.375 4.387 -0.012 RESID 49 (T): C 176.037 176.037 174.034 2.003 RESID 49 (T): CA 61.513 61.513 61.848 -0.335 RESID 49 (T): CB 70.686 70.686 70.003 0.683 RESID 49 (T): H 7.809 7.809 7.654 0.155 RESID 50 (K): N 115.682 115.682 118.853 -3.171 RESID 50 (K): HA 4.096 4.096 4.175 -0.079 RESID 50 (K): C 175.503 175.503 174.902 0.601 RESID 50 (K): CA 57.925 57.925 57.183 0.742 RESID 50 (K): CB 29.210 29.210 29.886 -0.676 RESID 50 (K): H 8.037 8.037 7.852 0.185 RESID 51 (Q): N 118.240 118.240 114.727 3.513 RESID 51 (Q): HA 4.445 4.445 4.441 0.004 RESID 51 (Q): C 173.051 173.051 174.990 -1.939 RESID 51 (Q): CA 55.634 55.634 54.773 0.861 RESID 51 (Q): CB 29.853 29.853 29.732 0.121 RESID 51 (Q): H 7.763 7.763 7.779 -0.016 RESID 52 (F): N 122.141 122.141 122.973 -0.832 RESID 52 (F): HA 5.695 5.695 5.609 0.086 RESID 52 (F): C 175.869 175.869 175.312 0.557 RESID 52 (F): CA 55.531 55.531 56.556 -1.025 RESID 52 (F): CB 43.175 43.175 42.046 1.129 RESID 52 (F): H 8.566 8.566 8.730 -0.164 RESID 53 (G): N 112.949 112.949 115.980 -3.031 RESID 53 (G): C 170.867 170.867 172.015 -1.148 RESID 53 (G): CA 45.757 45.757 45.474 0.283 RESID 53 (G): H 8.561 8.561 8.693 -0.132 RESID 54 (T): N 112.887 112.887 116.738 -3.851 RESID 54 (T): HA 5.973 5.973 5.404 0.569 RESID 54 (T): C 173.257 173.257 173.101 0.156 RESID 54 (T): CA 58.605 58.605 59.928 -1.323 RESID 54 (T): CB 71.662 71.662 70.404 1.258 RESID 54 (T): H 8.493 8.493 8.148 0.345 RESID 55 (F): N 120.587 120.587 123.015 -2.428 RESID 55 (F): HA 4.642 4.642 5.242 -0.600 RESID 55 (F): CA 55.409 55.409 54.393 1.016 RESID 55 (F): CB 36.711 36.711 40.461 -3.750 RESID 55 (F): H 8.254 8.254 9.423 -1.169 RESID 56 (P): HA 2.804 2.804 4.538 -1.734 RESID 56 (P): C 178.203 178.203 177.168 1.035 RESID 56 (P): CA 62.073 62.073 63.095 -1.022 RESID 56 (P): CB 30.616 30.616 31.136 -0.520 RESID 57 (G): N 112.103 112.103 111.209 0.894 RESID 57 (G): C 174.153 174.153 174.254 -0.101 RESID 57 (G): CA 45.295 45.295 45.503 -0.208 RESID 57 (G): H 7.812 7.812 8.048 -0.236 RESID 58 (N): N 113.060 113.060 116.319 -3.259 RESID 58 (N): HA 4.602 4.602 4.509 0.093 RESID 58 (N): C 175.621 175.621 175.025 0.596 RESID 58 (N): CA 53.590 53.590 53.695 -0.105 RESID 58 (N): CB 36.235 36.235 39.242 -3.007 RESID 58 (N): H 8.024 8.024 7.870 0.154 RESID 59 (Y): N 118.964 118.964 116.869 2.095 RESID 59 (Y): HA 4.477 4.477 4.852 -0.375 RESID 59 (Y): C 175.251 175.251 174.563 0.688 RESID 59 (Y): CA 59.528 59.528 56.502 3.026 RESID 59 (Y): CB 38.319 38.319 39.079 -0.760 RESID 59 (Y): H 7.782 7.782 7.773 0.009 RESID 60 (V): N 108.904 108.904 112.322 -3.418 RESID 60 (V): HA 5.509 5.509 5.099 0.410 RESID 60 (V): C 173.950 173.950 174.182 -0.232 RESID 60 (V): CA 58.301 58.301 58.823 -0.522 RESID 60 (V): CB 36.827 36.827 36.939 -0.112 RESID 60 (V): H 7.512 7.512 7.251 0.261 RESID 61 (K): N 118.497 118.497 119.089 -0.592 RESID 61 (K): HA 5.267 5.267 4.738 0.529 RESID 61 (K): CA 52.637 52.637 52.399 0.238 RESID 61 (K): CB 34.793 34.793 33.581 1.212 RESID 61 (K): H 8.980 8.980 8.879 0.101 RESID 62 (P): HA 3.619 3.619 4.696 -1.077 RESID 62 (P): C 176.069 176.069 176.111 -0.042 RESID 62 (P): CA 63.271 63.271 63.602 -0.331 RESID 62 (P): CB 31.976 31.976 31.612 0.364 RESID 63 (L): N 122.887 122.887 124.567 -1.680 RESID 63 (L): HA 4.240 4.240 4.248 -0.008 RESID 63 (L): C 176.177 176.177 176.368 -0.191 RESID 63 (L): CA 54.882 54.882 53.939 0.943 RESID 63 (L): CB 42.964 42.964 43.526 -0.562 RESID 63 (L): H 7.961 7.961 8.551 -0.590 RESID 64 (Y): N 120.687 120.687 117.315 3.372 RESID 64 (Y): HA 4.552 4.552 4.741 -0.189 RESID 64 (Y): C 175.025 175.025 175.766 -0.741 RESID 64 (Y): CA 0.000 0.000 58.550 -58.550 RESID 64 (Y): CB 38.767 38.767 39.824 -1.057 RESID 64 (Y): H 8.085 8.085 8.232 -0.147 N HA C CA CB H RESID 3 (S): -0.685 -0.265 ----- 1.504 0.103 0.557 RESID 4 (Q): -2.268 -0.167 ----- -0.358 0.857 -0.158 RESID 5 (D): 2.063 -0.141 -0.735 1.212 1.522 -0.246 RESID 6 (L): -0.669 0.191 0.016 -56.773 0.090 0.222 RESID 7 (F): 2.769 0.330 2.122 0.945 -0.047 -0.325 RESID 8 (S): -4.931 0.538 0.748 2.352 -0.095 -0.417 RESID 9 (Y): -0.047 -0.316 -0.973 1.815 0.616 0.149 RESID 10 (Q): -0.931 0.494 0.702 -0.308 0.413 0.549 RESID 11 (A): -0.745 -0.055 1.004 0.653 -0.588 0.317 RESID 12 (L): 1.675 0.024 -1.325 -1.003 1.291 0.517 RESID 13 (Y): -1.477 0.085 0.006 -2.274 0.685 -0.323 RESID 14 (S): -2.244 -0.141 0.508 0.228 0.275 -0.134 RESID 15 (Y): -4.325 0.157 -0.100 1.769 0.554 0.072 RESID 16 (I): 0.244 0.138 ----- 0.561 0.779 -0.309 RESID 17 (P): ----- -0.039 1.110 0.190 1.887 ----- RESID 18 (Q): 0.494 0.018 -0.680 -1.350 0.798 0.678 RESID 19 (N): -5.773 -0.091 0.419 -0.149 0.625 -1.263 RESID 20 (D): -2.474 0.021 -0.194 1.142 -0.196 -0.151 RESID 21 (D): -0.891 0.229 0.112 -0.851 -0.180 0.194 RESID 22 (E): 1.080 0.295 -0.393 -0.143 0.866 0.100 RESID 23 (L): 2.265 -0.285 -2.147 0.057 1.783 0.211 RESID 24 (E): -0.929 0.223 0.613 -0.320 -0.102 -0.383 RESID 25 (L): 0.960 -0.113 0.108 0.045 1.565 0.480 RESID 26 (R): 1.808 0.119 -0.028 -54.242 -1.242 0.119 RESID 27 (D): -5.370 -0.707 -0.953 -0.004 0.050 -0.470 RESID 28 (G): -1.866 ----- 0.695 0.396 ----- -0.037 RESID 29 (D): 0.750 -0.260 0.314 -54.683 -1.153 0.237 RESID 30 (I): -0.485 0.168 0.423 -0.740 -1.873 0.152 RESID 31 (V): 0.050 0.130 0.367 -1.050 0.358 0.299 RESID 32 (D): -2.113 0.479 0.925 0.618 -0.504 0.244 RESID 33 (V): 0.938 -0.300 0.289 2.543 0.218 0.844 RESID 34 (M): -0.082 -0.038 -0.693 -0.217 0.996 0.444 RESID 35 (E): -3.269 -0.156 -1.427 0.532 1.026 -0.615 RESID 36 (K): -2.542 -0.322 0.030 0.031 -0.239 0.004 RESID 37 (C): -1.633 0.037 -0.082 0.148 -0.528 -0.445 RESID 38 (D): 0.268 -0.004 0.157 -0.291 -0.338 0.060 RESID 39 (D): 0.840 0.211 0.593 -0.141 0.024 0.198 RESID 40 (G): 0.768 ----- 2.393 1.226 ----- 0.828 RESID 41 (W): 1.443 -0.021 -0.256 2.992 -0.824 0.467 RESID 42 (F): -0.103 0.594 0.931 -3.711 0.381 0.157 RESID 43 (V): 0.397 -0.440 0.894 -0.436 0.258 -0.336 RESID 44 (G): -2.193 ----- -2.930 0.749 ----- -0.438 RESID 45 (T): -2.681 0.026 2.160 -0.355 -1.370 -0.154 RESID 46 (S): 1.968 0.164 2.117 -1.151 -0.332 -0.136 RESID 47 (R): 0.006 0.186 0.176 0.896 -0.349 0.102 RESID 48 (R): 2.373 0.060 0.259 0.884 0.286 0.719 RESID 49 (T): -4.998 -0.012 2.003 -0.335 0.683 0.155 RESID 50 (K): -3.171 -0.079 0.601 0.742 -0.676 0.185 RESID 51 (Q): 3.513 0.004 -1.939 0.861 0.121 -0.016 RESID 52 (F): -0.832 0.086 0.557 -1.025 1.129 -0.164 RESID 53 (G): -3.031 ----- -1.148 0.283 ----- -0.132 RESID 54 (T): -3.851 0.569 0.156 -1.323 1.258 0.345 RESID 55 (F): -2.428 -0.600 ----- 1.016 -3.750 -1.169 RESID 56 (P): ----- -1.734 1.035 -1.022 -0.520 ----- RESID 57 (G): 0.894 ----- -0.101 -0.208 ----- -0.236 RESID 58 (N): -3.259 0.093 0.596 -0.105 -3.007 0.154 RESID 59 (Y): 2.095 -0.375 0.688 3.026 -0.760 0.009 RESID 60 (V): -3.418 0.410 -0.232 -0.522 -0.112 0.261 RESID 61 (K): -0.592 0.529 ----- 0.238 1.212 0.101 RESID 62 (P): ----- -1.077 -0.042 -0.331 0.364 ----- RESID 63 (L): -1.680 -0.008 -0.191 0.943 -0.562 -0.590 RESID 64 (Y): 3.372 -0.189 -0.741 -58.550 -1.057 -0.147 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 60 Average Difference: 0.765 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 58 Average Difference: 0.022 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 58 Average Difference: -0.163 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 16.247 ppm Count: 63 Average Difference: 4.386 +/- 15.769 ppm DATA CS_STAT_INFO CB RMS: 9.147 ppm Count: 58 Average Difference: 1.147 +/- 9.154 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 60 Average Difference: -0.023 +/- 0.413 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 117.287 -2.185 RESID 2 (T): HA 4.421 4.421 4.458 -0.037 RESID 2 (T): C 174.670 174.670 174.005 0.665 RESID 2 (T): CA 0.000 0.000 62.820 -62.820 RESID 2 (T): CB 0.000 0.000 68.597 -68.597 RESID 2 (T): H 8.299 8.299 8.167 0.132 RESID 3 (S): N 117.894 117.894 122.943 -5.049 RESID 3 (S): HA 4.437 4.437 4.895 -0.458 RESID 3 (S): CA 58.631 58.631 58.416 0.215 RESID 3 (S): CB 63.886 63.886 63.747 0.139 RESID 3 (S): H 8.364 8.364 8.422 -0.058 RESID 4 (Q): N 122.020 122.020 120.957 1.063 RESID 4 (Q): HA 4.338 4.338 4.172 0.166 RESID 4 (Q): CA 56.038 56.038 56.479 -0.441 RESID 4 (Q): CB 29.636 29.636 29.868 -0.232 RESID 4 (Q): H 8.403 8.403 8.041 0.362 RESID 5 (D): N 121.296 121.296 119.005 2.291 RESID 5 (D): HA 4.568 4.568 4.483 0.085 RESID 5 (D): C 175.558 175.558 177.094 -1.536 RESID 5 (D): CA 54.664 54.664 54.565 0.099 RESID 5 (D): CB 41.320 41.320 40.450 0.870 RESID 5 (D): H 8.268 8.268 8.442 -0.174 RESID 6 (L): N 121.230 121.230 120.278 0.952 RESID 6 (L): HA 4.316 4.316 4.294 0.022 RESID 6 (L): C 176.489 176.489 175.290 1.199 RESID 6 (L): CA 0.000 0.000 55.435 -55.435 RESID 6 (L): CB 42.830 42.830 42.282 0.548 RESID 6 (L): H 7.833 7.833 7.915 -0.082 RESID 7 (F): N 119.516 119.516 115.441 4.075 RESID 7 (F): HA 4.897 4.897 4.090 0.807 RESID 7 (F): C 175.228 175.228 173.221 2.007 RESID 7 (F): CA 57.049 57.049 58.438 -1.389 RESID 7 (F): CB 40.687 40.687 38.084 2.603 RESID 7 (F): H 8.285 8.285 7.330 0.955 RESID 8 (S): N 117.412 117.412 119.126 -1.714 RESID 8 (S): HA 5.364 5.364 5.205 0.159 RESID 8 (S): C 173.206 173.206 173.194 0.012 RESID 8 (S): CA 58.572 58.572 57.773 0.799 RESID 8 (S): CB 64.695 64.695 66.513 -1.817 RESID 8 (S): H 8.256 8.256 8.489 -0.233 RESID 9 (Y): N 123.596 123.596 121.811 1.785 RESID 9 (Y): HA 5.079 5.079 5.292 -0.213 RESID 9 (Y): C 173.446 173.446 174.526 -1.080 RESID 9 (Y): CA 56.844 56.844 55.410 1.434 RESID 9 (Y): CB 42.746 42.746 41.847 0.899 RESID 9 (Y): H 9.285 9.285 9.227 0.058 RESID 10 (Q): N 120.038 120.038 120.574 -0.536 RESID 10 (Q): HA 5.486 5.486 5.101 0.385 RESID 10 (Q): C 175.648 175.648 174.956 0.692 RESID 10 (Q): CA 53.377 53.377 53.544 -0.167 RESID 10 (Q): CB 33.081 33.081 32.720 0.361 RESID 10 (Q): H 9.509 9.509 8.861 0.648 RESID 11 (A): N 128.248 128.248 128.718 -0.470 RESID 11 (A): HA 4.722 4.722 4.876 -0.154 RESID 11 (A): C 178.266 178.266 177.389 0.877 RESID 11 (A): CA 52.723 52.723 52.027 0.696 RESID 11 (A): CB 19.046 19.046 19.698 -0.652 RESID 11 (A): H 9.584 9.584 9.242 0.342 RESID 12 (L): N 126.548 126.548 125.763 0.785 RESID 12 (L): HA 4.064 4.064 4.130 -0.066 RESID 12 (L): C 175.182 175.182 176.740 -1.558 RESID 12 (L): CA 55.373 55.373 57.176 -1.803 RESID 12 (L): CB 43.758 43.758 42.456 1.302 RESID 12 (L): H 9.298 9.298 9.058 0.240 RESID 13 (Y): N 112.997 112.997 114.301 -1.304 RESID 13 (Y): HA 4.814 4.814 4.734 0.080 RESID 13 (Y): C 173.882 173.882 174.747 -0.865 RESID 13 (Y): CA 53.835 53.835 56.175 -2.341 RESID 13 (Y): CB 42.324 42.324 42.293 0.031 RESID 13 (Y): H 7.115 7.115 7.565 -0.450 RESID 14 (S): N 113.679 113.679 116.431 -2.752 RESID 14 (S): HA 4.424 4.424 4.665 -0.241 RESID 14 (S): C 173.315 173.315 172.887 0.428 RESID 14 (S): CA 58.675 58.675 58.118 0.557 RESID 14 (S): CB 63.973 63.973 63.830 0.143 RESID 14 (S): H 8.367 8.367 8.452 -0.085 RESID 15 (Y): N 123.628 123.628 128.001 -4.373 RESID 15 (Y): HA 4.682 4.682 4.467 0.215 RESID 15 (Y): C 173.334 173.334 173.390 -0.056 RESID 15 (Y): CA 58.746 58.746 56.990 1.756 RESID 15 (Y): CB 42.071 42.071 41.071 1.000 RESID 15 (Y): H 9.012 9.012 8.987 0.025 RESID 16 (I): N 129.105 129.105 128.720 0.385 RESID 16 (I): HA 4.369 4.369 4.147 0.222 RESID 16 (I): CA 56.482 56.482 55.951 0.531 RESID 16 (I): CB 37.995 37.995 37.149 0.846 RESID 16 (I): H 7.493 7.493 7.809 -0.316 RESID 17 (P): HA 4.447 4.447 4.516 -0.069 RESID 17 (P): C 177.502 177.502 176.447 1.055 RESID 17 (P): CA 63.106 63.106 62.792 0.314 RESID 17 (P): CB 34.053 34.053 32.222 1.831 RESID 18 (Q): N 120.769 120.769 118.577 2.192 RESID 18 (Q): HA 4.284 4.284 4.284 0.000 RESID 18 (Q): C 175.436 175.436 175.430 0.006 RESID 18 (Q): CA 55.065 55.065 55.970 -0.905 RESID 18 (Q): CB 30.401 30.401 29.439 0.962 RESID 18 (Q): H 9.296 9.296 8.578 0.718 RESID 19 (N): N 113.052 113.052 117.764 -4.712 RESID 19 (N): HA 4.787 4.787 4.943 -0.156 RESID 19 (N): C 175.773 175.773 174.838 0.935 RESID 19 (N): CA 52.239 52.239 52.734 -0.495 RESID 19 (N): CB 41.637 41.637 41.534 0.103 RESID 19 (N): H 7.493 7.493 7.830 -0.337 RESID 20 (D): N 118.402 118.402 121.898 -3.496 RESID 20 (D): HA 4.554 4.554 4.424 0.130 RESID 20 (D): C 176.051 176.051 176.489 -0.438 RESID 20 (D): CA 56.688 56.688 56.069 0.619 RESID 20 (D): CB 40.775 40.775 41.045 -0.270 RESID 20 (D): H 8.682 8.682 8.905 -0.223 RESID 21 (D): N 116.989 116.989 117.307 -0.318 RESID 21 (D): HA 4.808 4.808 4.565 0.243 RESID 21 (D): C 176.439 176.439 176.052 0.387 RESID 21 (D): CA 54.362 54.362 54.966 -0.604 RESID 21 (D): CB 40.707 40.707 41.105 -0.398 RESID 21 (D): H 8.576 8.576 8.424 0.152 RESID 22 (E): N 119.572 119.572 118.386 1.186 RESID 22 (E): HA 5.290 5.290 4.908 0.382 RESID 22 (E): C 175.427 175.427 175.788 -0.361 RESID 22 (E): CA 55.243 55.243 55.404 -0.161 RESID 22 (E): CB 32.529 32.529 31.744 0.785 RESID 22 (E): H 7.529 7.529 7.697 -0.168 RESID 23 (L): N 124.349 124.349 122.157 2.192 RESID 23 (L): HA 4.355 4.355 4.531 -0.176 RESID 23 (L): C 173.919 173.919 176.229 -2.310 RESID 23 (L): CA 53.322 53.322 53.146 0.176 RESID 23 (L): CB 45.768 45.768 43.861 1.907 RESID 23 (L): H 8.799 8.799 8.674 0.125 RESID 24 (E): N 122.615 122.615 124.897 -2.282 RESID 24 (E): HA 4.551 4.551 4.295 0.256 RESID 24 (E): C 176.413 176.413 175.844 0.569 RESID 24 (E): CA 56.379 56.379 56.442 -0.063 RESID 24 (E): CB 29.971 29.971 30.112 -0.141 RESID 24 (E): H 8.078 8.078 8.331 -0.253 RESID 25 (L): N 125.666 125.666 126.624 -0.958 RESID 25 (L): HA 4.637 4.637 4.641 -0.004 RESID 25 (L): C 176.236 176.236 176.273 -0.037 RESID 25 (L): CA 53.699 53.699 54.403 -0.704 RESID 25 (L): CB 45.305 45.305 43.083 2.222 RESID 25 (L): H 8.697 8.697 8.133 0.564 RESID 26 (R): N 124.689 124.689 121.417 3.272 RESID 26 (R): HA 4.750 4.750 4.640 0.110 RESID 26 (R): C 174.830 174.830 174.779 0.051 RESID 26 (R): CA 0.000 0.000 54.152 -54.152 RESID 26 (R): CB 32.685 32.685 33.714 -1.029 RESID 26 (R): H 8.695 8.695 8.759 -0.064 RESID 27 (D): N 121.139 121.139 122.661 -1.522 RESID 27 (D): HA 3.495 3.495 4.217 -0.722 RESID 27 (D): C 176.106 176.106 176.971 -0.865 RESID 27 (D): CA 56.136 56.136 56.101 0.035 RESID 27 (D): CB 40.327 40.327 40.662 -0.335 RESID 27 (D): H 8.218 8.218 8.532 -0.314 RESID 28 (G): N 113.430 113.430 114.939 -1.509 RESID 28 (G): C 174.968 174.968 173.961 1.007 RESID 28 (G): CA 45.033 45.033 44.874 0.159 RESID 28 (G): H 8.563 8.563 8.494 0.069 RESID 29 (D): N 122.391 122.391 121.853 0.538 RESID 29 (D): HA 4.510 4.510 4.757 -0.247 RESID 29 (D): C 175.229 175.229 175.302 -0.073 RESID 29 (D): CA 0.000 0.000 54.010 -54.010 RESID 29 (D): CB 41.609 41.609 42.692 -1.083 RESID 29 (D): H 8.469 8.469 8.284 0.185 RESID 30 (I): N 121.551 121.551 122.946 -1.395 RESID 30 (I): HA 5.027 5.027 4.926 0.101 RESID 30 (I): C 175.466 175.466 175.206 0.260 RESID 30 (I): CA 60.038 60.038 60.749 -0.712 RESID 30 (I): CB 38.343 38.343 39.884 -1.541 RESID 30 (I): H 8.630 8.630 8.479 0.151 RESID 31 (V): N 126.077 126.077 126.142 -0.065 RESID 31 (V): HA 4.861 4.861 4.834 0.027 RESID 31 (V): C 174.298 174.298 174.447 -0.149 RESID 31 (V): CA 59.348 59.348 60.325 -0.977 RESID 31 (V): CB 35.556 35.556 35.026 0.530 RESID 31 (V): H 9.325 9.325 9.261 0.064 RESID 32 (D): N 125.845 125.845 128.935 -3.090 RESID 32 (D): HA 5.399 5.399 4.976 0.423 RESID 32 (D): C 175.878 175.878 175.369 0.509 RESID 32 (D): CA 54.058 54.058 54.229 -0.171 RESID 32 (D): CB 42.186 42.186 41.560 0.626 RESID 32 (D): H 8.648 8.648 8.543 0.105 RESID 33 (V): N 127.691 127.691 125.946 1.745 RESID 33 (V): HA 4.225 4.225 4.637 -0.412 RESID 33 (V): C 174.990 174.990 174.731 0.259 RESID 33 (V): CA 64.187 64.187 61.285 2.902 RESID 33 (V): CB 33.269 33.269 32.827 0.442 RESID 33 (V): H 9.417 9.417 8.424 0.993 RESID 34 (M): N 126.727 126.727 126.935 -0.208 RESID 34 (M): HA 4.676 4.676 4.793 -0.117 RESID 34 (M): C 175.448 175.448 176.145 -0.697 RESID 34 (M): CA 56.116 56.116 57.100 -0.984 RESID 34 (M): CB 35.470 35.470 34.221 1.249 RESID 34 (M): H 9.372 9.372 8.919 0.453 RESID 35 (E): N 118.079 118.079 121.188 -3.109 RESID 35 (E): HA 4.521 4.521 4.594 -0.073 RESID 35 (E): C 173.316 173.316 174.657 -1.341 RESID 35 (E): CA 55.788 55.788 55.228 0.560 RESID 35 (E): CB 33.524 33.524 32.457 1.067 RESID 35 (E): H 7.739 7.739 7.959 -0.220 RESID 36 (K): N 124.081 124.081 126.404 -2.323 RESID 36 (K): HA 4.430 4.430 4.679 -0.249 RESID 36 (K): C 175.797 175.797 176.019 -0.222 RESID 36 (K): CA 55.560 55.560 55.385 0.175 RESID 36 (K): CB 32.974 32.974 33.186 -0.212 RESID 36 (K): H 8.577 8.577 8.564 0.013 RESID 37 (C): N 122.585 122.585 123.858 -1.273 RESID 37 (C): HA 4.599 4.599 4.529 0.070 RESID 37 (C): C 176.540 176.540 176.916 -0.376 RESID 37 (C): CA 58.542 58.542 58.824 -0.282 RESID 37 (C): CB 29.399 29.399 29.310 0.089 RESID 37 (C): H 8.675 8.675 9.018 -0.343 RESID 38 (D): N 123.650 123.650 122.521 1.129 RESID 38 (D): HA 4.435 4.435 4.414 0.021 RESID 38 (D): C 176.151 176.151 176.216 -0.065 RESID 38 (D): CA 56.722 56.722 56.189 0.533 RESID 38 (D): CB 40.498 40.498 40.146 0.352 RESID 38 (D): H 9.039 9.039 8.832 0.207 RESID 39 (D): N 117.104 117.104 118.544 -1.440 RESID 39 (D): HA 4.558 4.558 4.482 0.076 RESID 39 (D): C 177.152 177.152 176.434 0.718 RESID 39 (D): CA 53.457 53.457 53.486 -0.029 RESID 39 (D): CB 40.102 40.102 41.213 -1.111 RESID 39 (D): H 8.029 8.029 7.901 0.128 RESID 40 (G): N 106.440 106.440 106.216 0.224 RESID 40 (G): C 174.808 174.808 172.061 2.747 RESID 40 (G): CA 45.336 45.336 44.321 1.015 RESID 40 (G): H 8.068 8.068 7.286 0.782 RESID 41 (W): N 122.773 122.773 120.286 2.487 RESID 41 (W): HA 4.315 4.315 4.078 0.237 RESID 41 (W): C 174.465 174.465 174.876 -0.411 RESID 41 (W): CA 58.274 58.274 55.763 2.511 RESID 41 (W): CB 27.994 27.994 29.645 -1.651 RESID 41 (W): H 8.081 8.081 6.768 1.313 RESID 42 (F): N 120.693 120.693 118.986 1.707 RESID 42 (F): HA 5.341 5.341 4.754 0.587 RESID 42 (F): C 175.553 175.553 174.479 1.074 RESID 42 (F): CA 52.264 52.264 55.472 -3.208 RESID 42 (F): CB 41.401 41.401 41.869 -0.468 RESID 42 (F): H 8.665 8.665 8.608 0.057 RESID 43 (V): N 119.702 119.702 120.174 -0.472 RESID 43 (V): HA 4.656 4.656 4.926 -0.270 RESID 43 (V): C 176.743 176.743 175.453 1.290 RESID 43 (V): CA 60.952 60.952 61.585 -0.633 RESID 43 (V): CB 34.578 34.578 33.909 0.669 RESID 43 (V): H 8.644 8.644 9.160 -0.516 RESID 44 (G): N 113.197 113.197 115.210 -2.013 RESID 44 (G): C 169.281 169.281 172.114 -2.833 RESID 44 (G): CA 46.949 46.949 45.004 1.945 RESID 44 (G): H 8.932 8.932 9.364 -0.432 RESID 45 (T): N 112.783 112.783 114.796 -2.013 RESID 45 (T): HA 5.559 5.559 5.463 0.096 RESID 45 (T): C 175.202 175.202 173.204 1.998 RESID 45 (T): CA 60.470 60.470 60.896 -0.426 RESID 45 (T): CB 71.148 71.148 72.363 -1.215 RESID 45 (T): H 8.501 8.501 8.520 -0.019 RESID 46 (S): N 120.544 120.544 118.929 1.615 RESID 46 (S): HA 4.544 4.544 4.561 -0.017 RESID 46 (S): C 176.997 176.997 174.926 2.071 RESID 46 (S): CA 56.959 56.959 57.791 -0.832 RESID 46 (S): CB 63.941 63.941 64.270 -0.329 RESID 46 (S): H 8.637 8.637 8.783 -0.146 RESID 47 (R): N 129.066 129.066 129.294 -0.228 RESID 47 (R): HA 4.266 4.266 4.138 0.128 RESID 47 (R): C 177.356 177.356 177.168 0.188 RESID 47 (R): CA 59.508 59.508 58.616 0.892 RESID 47 (R): CB 30.116 30.116 30.449 -0.333 RESID 47 (R): H 9.086 9.086 8.899 0.187 RESID 48 (R): N 118.892 118.892 116.216 2.676 RESID 48 (R): HA 4.273 4.273 4.273 0.000 RESID 48 (R): C 177.895 177.895 177.781 0.114 RESID 48 (R): CA 59.240 59.240 58.096 1.145 RESID 48 (R): CB 30.911 30.911 31.003 -0.092 RESID 48 (R): H 8.533 8.533 7.580 0.953 RESID 49 (T): N 105.127 105.127 111.047 -5.920 RESID 49 (T): HA 4.375 4.375 4.361 0.014 RESID 49 (T): C 176.037 176.037 174.172 1.865 RESID 49 (T): CA 61.513 61.513 62.018 -0.505 RESID 49 (T): CB 70.686 70.686 69.693 0.993 RESID 49 (T): H 7.809 7.809 7.701 0.108 RESID 50 (K): N 115.682 115.682 118.943 -3.261 RESID 50 (K): HA 4.096 4.096 4.161 -0.065 RESID 50 (K): C 175.503 175.503 174.961 0.542 RESID 50 (K): CA 57.925 57.925 57.191 0.734 RESID 50 (K): CB 29.210 29.210 29.795 -0.585 RESID 50 (K): H 8.037 8.037 7.777 0.260 RESID 51 (Q): N 118.240 118.240 115.459 2.781 RESID 51 (Q): HA 4.445 4.445 4.570 -0.125 RESID 51 (Q): C 173.051 173.051 174.386 -1.335 RESID 51 (Q): CA 55.634 55.634 54.559 1.075 RESID 51 (Q): CB 29.853 29.853 30.620 -0.767 RESID 51 (Q): H 7.763 7.763 7.939 -0.176 RESID 52 (F): N 122.141 122.141 122.891 -0.750 RESID 52 (F): HA 5.695 5.695 5.500 0.195 RESID 52 (F): C 175.869 175.869 174.721 1.148 RESID 52 (F): CA 55.531 55.531 56.473 -0.942 RESID 52 (F): CB 43.175 43.175 42.309 0.865 RESID 52 (F): H 8.566 8.566 8.709 -0.143 RESID 53 (G): N 112.949 112.949 114.535 -1.586 RESID 53 (G): C 170.867 170.867 171.756 -0.889 RESID 53 (G): CA 45.757 45.757 45.342 0.415 RESID 53 (G): H 8.561 8.561 8.319 0.242 RESID 54 (T): N 112.887 112.887 116.586 -3.699 RESID 54 (T): HA 5.973 5.973 5.345 0.628 RESID 54 (T): C 173.257 173.257 173.108 0.149 RESID 54 (T): CA 58.605 58.605 60.038 -1.433 RESID 54 (T): CB 71.662 71.662 70.412 1.250 RESID 54 (T): H 8.493 8.493 8.070 0.423 RESID 55 (F): N 120.587 120.587 122.487 -1.900 RESID 55 (F): HA 4.642 4.642 5.226 -0.584 RESID 55 (F): CA 55.409 55.409 54.633 0.776 RESID 55 (F): CB 36.711 36.711 40.470 -3.759 RESID 55 (F): H 8.254 8.254 9.449 -1.195 RESID 56 (P): HA 2.804 2.804 4.630 -1.826 RESID 56 (P): C 178.203 178.203 177.224 0.979 RESID 56 (P): CA 62.073 62.073 62.957 -0.884 RESID 56 (P): CB 30.616 30.616 31.344 -0.728 RESID 57 (G): N 112.103 112.103 112.038 0.065 RESID 57 (G): C 174.153 174.153 175.820 -1.667 RESID 57 (G): CA 45.295 45.295 46.108 -0.814 RESID 57 (G): H 7.812 7.812 8.575 -0.763 RESID 58 (N): N 113.060 113.060 118.210 -5.150 RESID 58 (N): HA 4.602 4.602 4.490 0.112 RESID 58 (N): C 175.621 175.621 175.122 0.499 RESID 58 (N): CA 53.590 53.590 54.168 -0.578 RESID 58 (N): CB 36.235 36.235 38.543 -2.308 RESID 58 (N): H 8.024 8.024 8.515 -0.491 RESID 59 (Y): N 118.964 118.964 116.660 2.304 RESID 59 (Y): HA 4.477 4.477 4.873 -0.396 RESID 59 (Y): C 175.251 175.251 174.364 0.887 RESID 59 (Y): CA 59.528 59.528 56.761 2.767 RESID 59 (Y): CB 38.319 38.319 38.622 -0.303 RESID 59 (Y): H 7.782 7.782 7.787 -0.005 RESID 60 (V): N 108.904 108.904 114.120 -5.216 RESID 60 (V): HA 5.509 5.509 5.220 0.289 RESID 60 (V): C 173.950 173.950 174.348 -0.398 RESID 60 (V): CA 58.301 58.301 59.147 -0.846 RESID 60 (V): CB 36.827 36.827 36.553 0.274 RESID 60 (V): H 7.512 7.512 7.332 0.180 RESID 61 (K): N 118.497 118.497 120.104 -1.607 RESID 61 (K): HA 5.267 5.267 4.810 0.457 RESID 61 (K): CA 52.637 52.637 52.428 0.209 RESID 61 (K): CB 34.793 34.793 33.139 1.654 RESID 61 (K): H 8.980 8.980 8.894 0.086 RESID 62 (P): HA 3.619 3.619 4.784 -1.165 RESID 62 (P): C 176.069 176.069 176.270 -0.201 RESID 62 (P): CA 63.271 63.271 63.675 -0.404 RESID 62 (P): CB 31.976 31.976 31.945 0.031 RESID 63 (L): N 122.887 122.887 124.559 -1.672 RESID 63 (L): HA 4.240 4.240 4.582 -0.342 RESID 63 (L): C 176.177 176.177 176.975 -0.798 RESID 63 (L): CA 54.882 54.882 53.733 1.149 RESID 63 (L): CB 42.964 42.964 43.552 -0.588 RESID 63 (L): H 7.961 7.961 8.189 -0.228 RESID 64 (Y): N 120.687 120.687 116.361 4.326 RESID 64 (Y): HA 4.552 4.552 4.098 0.454 RESID 64 (Y): C 175.025 175.025 176.137 -1.112 RESID 64 (Y): CA 0.000 0.000 60.146 -60.146 RESID 64 (Y): CB 38.767 38.767 36.600 2.167 RESID 64 (Y): H 8.085 8.085 8.025 0.060 N HA C CA CB H RESID 3 (S): -5.049 -0.458 ----- 0.215 0.139 -0.058 RESID 4 (Q): 1.063 0.166 ----- -0.441 -0.232 0.362 RESID 5 (D): 2.291 0.085 -1.536 0.099 0.870 -0.174 RESID 6 (L): 0.952 0.022 1.199 -55.435 0.548 -0.082 RESID 7 (F): 4.075 0.807 2.007 -1.389 2.603 0.955 RESID 8 (S): -1.714 0.159 0.012 0.799 -1.817 -0.233 RESID 9 (Y): 1.785 -0.213 -1.080 1.434 0.899 0.058 RESID 10 (Q): -0.536 0.385 0.692 -0.167 0.361 0.648 RESID 11 (A): -0.470 -0.154 0.877 0.696 -0.652 0.342 RESID 12 (L): 0.785 -0.066 -1.558 -1.803 1.302 0.240 RESID 13 (Y): -1.304 0.080 -0.865 -2.341 0.031 -0.450 RESID 14 (S): -2.752 -0.241 0.428 0.557 0.143 -0.085 RESID 15 (Y): -4.373 0.215 -0.056 1.756 1.000 0.025 RESID 16 (I): 0.385 0.222 ----- 0.531 0.846 -0.316 RESID 17 (P): ----- -0.069 1.055 0.314 1.831 ----- RESID 18 (Q): 2.192 0.000 0.006 -0.905 0.962 0.718 RESID 19 (N): -4.712 -0.156 0.935 -0.495 0.103 -0.337 RESID 20 (D): -3.496 0.130 -0.438 0.619 -0.270 -0.223 RESID 21 (D): -0.318 0.243 0.387 -0.604 -0.398 0.152 RESID 22 (E): 1.186 0.382 -0.361 -0.161 0.785 -0.168 RESID 23 (L): 2.192 -0.176 -2.310 0.176 1.907 0.125 RESID 24 (E): -2.282 0.256 0.569 -0.063 -0.141 -0.253 RESID 25 (L): -0.958 -0.004 -0.037 -0.704 2.222 0.564 RESID 26 (R): 3.272 0.110 0.051 -54.152 -1.029 -0.064 RESID 27 (D): -1.522 -0.722 -0.865 0.035 -0.335 -0.314 RESID 28 (G): -1.509 ----- 1.007 0.159 ----- 0.069 RESID 29 (D): 0.538 -0.247 -0.073 -54.010 -1.083 0.185 RESID 30 (I): -1.395 0.101 0.260 -0.712 -1.541 0.151 RESID 31 (V): -0.065 0.027 -0.149 -0.977 0.530 0.064 RESID 32 (D): -3.090 0.423 0.509 -0.171 0.626 0.105 RESID 33 (V): 1.745 -0.412 0.259 2.902 0.442 0.993 RESID 34 (M): -0.208 -0.117 -0.697 -0.984 1.249 0.453 RESID 35 (E): -3.109 -0.073 -1.341 0.560 1.067 -0.220 RESID 36 (K): -2.323 -0.249 -0.222 0.175 -0.212 0.013 RESID 37 (C): -1.273 0.070 -0.376 -0.282 0.089 -0.343 RESID 38 (D): 1.129 0.021 -0.065 0.533 0.352 0.207 RESID 39 (D): -1.440 0.076 0.718 -0.029 -1.111 0.128 RESID 40 (G): 0.224 ----- 2.747 1.015 ----- 0.782 RESID 41 (W): 2.487 0.237 -0.411 2.511 -1.651 1.313 RESID 42 (F): 1.707 0.587 1.074 -3.208 -0.468 0.057 RESID 43 (V): -0.472 -0.270 1.290 -0.633 0.669 -0.516 RESID 44 (G): -2.013 ----- -2.833 1.945 ----- -0.432 RESID 45 (T): -2.013 0.096 1.998 -0.426 -1.215 -0.019 RESID 46 (S): 1.615 -0.017 2.071 -0.832 -0.329 -0.146 RESID 47 (R): -0.228 0.128 0.188 0.892 -0.333 0.187 RESID 48 (R): 2.676 0.000 0.114 1.145 -0.092 0.953 RESID 49 (T): -5.920 0.014 1.865 -0.505 0.993 0.108 RESID 50 (K): -3.261 -0.065 0.542 0.734 -0.585 0.260 RESID 51 (Q): 2.781 -0.125 -1.335 1.075 -0.767 -0.176 RESID 52 (F): -0.750 0.195 1.148 -0.942 0.865 -0.143 RESID 53 (G): -1.586 ----- -0.889 0.415 ----- 0.242 RESID 54 (T): -3.699 0.628 0.149 -1.433 1.250 0.423 RESID 55 (F): -1.900 -0.584 ----- 0.776 -3.759 -1.195 RESID 56 (P): ----- -1.826 0.979 -0.884 -0.728 ----- RESID 57 (G): 0.065 ----- -1.667 -0.814 ----- -0.763 RESID 58 (N): -5.150 0.112 0.499 -0.578 -2.308 -0.491 RESID 59 (Y): 2.304 -0.396 0.887 2.767 -0.303 -0.005 RESID 60 (V): -5.216 0.289 -0.398 -0.846 0.274 0.180 RESID 61 (K): -1.607 0.457 ----- 0.209 1.654 0.086 RESID 62 (P): ----- -1.165 -0.201 -0.404 0.031 ----- RESID 63 (L): -1.672 -0.342 -0.798 1.149 -0.588 -0.228 RESID 64 (Y): 4.326 0.454 -1.112 -60.146 2.167 0.060 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 60 Average Difference: 0.663 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 58 Average Difference: 0.017 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 58 Average Difference: -0.095 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 16.213 ppm Count: 63 Average Difference: 4.510 +/- 15.698 ppm DATA CS_STAT_INFO CB RMS: 9.080 ppm Count: 58 Average Difference: 1.064 +/- 9.097 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 60 Average Difference: -0.065 +/- 0.432 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 115.928 -0.826 RESID 2 (T): HA 4.421 4.421 4.426 -0.005 RESID 2 (T): C 174.670 174.670 174.633 0.037 RESID 2 (T): CA 0.000 0.000 62.643 -62.643 RESID 2 (T): CB 0.000 0.000 67.890 -67.890 RESID 2 (T): H 8.299 8.299 8.177 0.122 RESID 3 (S): N 117.894 117.894 115.232 2.662 RESID 3 (S): HA 4.437 4.437 4.483 -0.046 RESID 3 (S): CA 58.631 58.631 58.903 -0.272 RESID 3 (S): CB 63.886 63.886 64.210 -0.324 RESID 3 (S): H 8.364 8.364 8.149 0.215 RESID 4 (Q): N 122.020 122.020 121.331 0.689 RESID 4 (Q): HA 4.338 4.338 4.421 -0.083 RESID 4 (Q): CA 56.038 56.038 56.046 -0.008 RESID 4 (Q): CB 29.636 29.636 30.277 -0.641 RESID 4 (Q): H 8.403 8.403 7.450 0.953 RESID 5 (D): N 121.296 121.296 117.413 3.883 RESID 5 (D): HA 4.568 4.568 4.318 0.250 RESID 5 (D): C 175.558 175.558 175.029 0.529 RESID 5 (D): CA 54.664 54.664 55.081 -0.417 RESID 5 (D): CB 41.320 41.320 40.392 0.928 RESID 5 (D): H 8.268 8.268 8.728 -0.460 RESID 6 (L): N 121.230 121.230 120.442 0.788 RESID 6 (L): HA 4.316 4.316 4.537 -0.221 RESID 6 (L): C 176.489 176.489 175.497 0.992 RESID 6 (L): CA 0.000 0.000 54.438 -54.438 RESID 6 (L): CB 42.830 42.830 41.496 1.333 RESID 6 (L): H 7.833 7.833 8.096 -0.263 RESID 7 (F): N 119.516 119.516 116.908 2.608 RESID 7 (F): HA 4.897 4.897 4.232 0.665 RESID 7 (F): C 175.228 175.228 174.002 1.226 RESID 7 (F): CA 57.049 57.049 58.899 -1.850 RESID 7 (F): CB 40.687 40.687 38.211 2.476 RESID 7 (F): H 8.285 8.285 8.070 0.215 RESID 8 (S): N 117.412 117.412 118.991 -1.579 RESID 8 (S): HA 5.364 5.364 4.998 0.366 RESID 8 (S): C 173.206 173.206 173.048 0.158 RESID 8 (S): CA 58.572 58.572 57.516 1.056 RESID 8 (S): CB 64.695 64.695 65.834 -1.139 RESID 8 (S): H 8.256 8.256 7.839 0.417 RESID 9 (Y): N 123.596 123.596 121.410 2.186 RESID 9 (Y): HA 5.079 5.079 5.329 -0.250 RESID 9 (Y): C 173.446 173.446 174.764 -1.318 RESID 9 (Y): CA 56.844 56.844 55.394 1.450 RESID 9 (Y): CB 42.746 42.746 42.054 0.692 RESID 9 (Y): H 9.285 9.285 9.136 0.149 RESID 10 (Q): N 120.038 120.038 120.758 -0.720 RESID 10 (Q): HA 5.486 5.486 5.122 0.364 RESID 10 (Q): C 175.648 175.648 174.896 0.752 RESID 10 (Q): CA 53.377 53.377 53.651 -0.275 RESID 10 (Q): CB 33.081 33.081 32.679 0.402 RESID 10 (Q): H 9.509 9.509 8.535 0.974 RESID 11 (A): N 128.248 128.248 128.764 -0.516 RESID 11 (A): HA 4.722 4.722 4.826 -0.104 RESID 11 (A): C 178.266 178.266 177.222 1.044 RESID 11 (A): CA 52.723 52.723 52.020 0.703 RESID 11 (A): CB 19.046 19.046 19.801 -0.755 RESID 11 (A): H 9.584 9.584 9.372 0.212 RESID 12 (L): N 126.548 126.548 124.472 2.076 RESID 12 (L): HA 4.064 4.064 4.159 -0.095 RESID 12 (L): C 175.182 175.182 176.679 -1.497 RESID 12 (L): CA 55.373 55.373 56.302 -0.929 RESID 12 (L): CB 43.758 43.758 42.677 1.081 RESID 12 (L): H 9.298 9.298 8.864 0.434 RESID 13 (Y): N 112.997 112.997 114.811 -1.814 RESID 13 (Y): HA 4.814 4.814 4.710 0.104 RESID 13 (Y): C 173.882 173.882 174.109 -0.227 RESID 13 (Y): CA 53.835 53.835 56.356 -2.521 RESID 13 (Y): CB 42.324 42.324 41.865 0.459 RESID 13 (Y): H 7.115 7.115 7.506 -0.391 RESID 14 (S): N 113.679 113.679 116.072 -2.393 RESID 14 (S): HA 4.424 4.424 4.659 -0.235 RESID 14 (S): C 173.315 173.315 172.867 0.448 RESID 14 (S): CA 58.675 58.675 58.327 0.348 RESID 14 (S): CB 63.973 63.973 63.733 0.240 RESID 14 (S): H 8.367 8.367 8.466 -0.099 RESID 15 (Y): N 123.628 123.628 127.787 -4.159 RESID 15 (Y): HA 4.682 4.682 4.578 0.104 RESID 15 (Y): C 173.334 173.334 173.386 -0.052 RESID 15 (Y): CA 58.746 58.746 56.927 1.819 RESID 15 (Y): CB 42.071 42.071 41.758 0.313 RESID 15 (Y): H 9.012 9.012 9.068 -0.056 RESID 16 (I): N 129.105 129.105 128.101 1.004 RESID 16 (I): HA 4.369 4.369 4.246 0.123 RESID 16 (I): CA 56.482 56.482 55.881 0.601 RESID 16 (I): CB 37.995 37.995 37.383 0.612 RESID 16 (I): H 7.493 7.493 7.777 -0.284 RESID 17 (P): HA 4.447 4.447 4.479 -0.032 RESID 17 (P): C 177.502 177.502 176.651 0.851 RESID 17 (P): CA 63.106 63.106 62.754 0.352 RESID 17 (P): CB 34.053 34.053 32.089 1.964 RESID 18 (Q): N 120.769 120.769 120.392 0.377 RESID 18 (Q): HA 4.284 4.284 4.139 0.145 RESID 18 (Q): C 175.436 175.436 176.128 -0.692 RESID 18 (Q): CA 55.065 55.065 57.256 -2.191 RESID 18 (Q): CB 30.401 30.401 29.263 1.138 RESID 18 (Q): H 9.296 9.296 8.790 0.506 RESID 19 (N): N 113.052 113.052 118.324 -5.272 RESID 19 (N): HA 4.787 4.787 4.946 -0.159 RESID 19 (N): C 175.773 175.773 175.168 0.605 RESID 19 (N): CA 52.239 52.239 52.206 0.033 RESID 19 (N): CB 41.637 41.637 40.506 1.131 RESID 19 (N): H 7.493 7.493 8.653 -1.160 RESID 20 (D): N 118.402 118.402 121.813 -3.411 RESID 20 (D): HA 4.554 4.554 4.435 0.119 RESID 20 (D): C 176.051 176.051 176.033 0.018 RESID 20 (D): CA 56.688 56.688 55.625 1.063 RESID 20 (D): CB 40.775 40.775 40.325 0.450 RESID 20 (D): H 8.682 8.682 8.812 -0.130 RESID 21 (D): N 116.989 116.989 119.462 -2.473 RESID 21 (D): HA 4.808 4.808 4.522 0.286 RESID 21 (D): C 176.439 176.439 176.133 0.306 RESID 21 (D): CA 54.362 54.362 55.608 -1.246 RESID 21 (D): CB 40.707 40.707 41.300 -0.593 RESID 21 (D): H 8.576 8.576 8.450 0.126 RESID 22 (E): N 119.572 119.572 118.295 1.277 RESID 22 (E): HA 5.290 5.290 5.000 0.290 RESID 22 (E): C 175.427 175.427 175.877 -0.450 RESID 22 (E): CA 55.243 55.243 55.491 -0.248 RESID 22 (E): CB 32.529 32.529 31.730 0.799 RESID 22 (E): H 7.529 7.529 7.780 -0.251 RESID 23 (L): N 124.349 124.349 121.669 2.680 RESID 23 (L): HA 4.355 4.355 4.653 -0.298 RESID 23 (L): C 173.919 173.919 175.980 -2.061 RESID 23 (L): CA 53.322 53.322 53.231 0.091 RESID 23 (L): CB 45.768 45.768 44.212 1.556 RESID 23 (L): H 8.799 8.799 8.447 0.352 RESID 24 (E): N 122.615 122.615 123.510 -0.895 RESID 24 (E): HA 4.551 4.551 4.294 0.257 RESID 24 (E): C 176.413 176.413 175.934 0.479 RESID 24 (E): CA 56.379 56.379 56.768 -0.389 RESID 24 (E): CB 29.971 29.971 29.983 -0.012 RESID 24 (E): H 8.078 8.078 8.510 -0.432 RESID 25 (L): N 125.666 125.666 125.438 0.228 RESID 25 (L): HA 4.637 4.637 4.704 -0.067 RESID 25 (L): C 176.236 176.236 176.249 -0.013 RESID 25 (L): CA 53.699 53.699 54.017 -0.318 RESID 25 (L): CB 45.305 45.305 43.999 1.306 RESID 25 (L): H 8.697 8.697 8.157 0.540 RESID 26 (R): N 124.689 124.689 122.738 1.951 RESID 26 (R): HA 4.750 4.750 4.611 0.139 RESID 26 (R): C 174.830 174.830 174.698 0.132 RESID 26 (R): CA 0.000 0.000 54.391 -54.391 RESID 26 (R): CB 32.685 32.685 34.100 -1.415 RESID 26 (R): H 8.695 8.695 8.584 0.111 RESID 27 (D): N 121.139 121.139 126.736 -5.597 RESID 27 (D): HA 3.495 3.495 4.209 -0.714 RESID 27 (D): C 176.106 176.106 176.954 -0.848 RESID 27 (D): CA 56.136 56.136 56.138 -0.002 RESID 27 (D): CB 40.327 40.327 40.216 0.111 RESID 27 (D): H 8.218 8.218 8.537 -0.319 RESID 28 (G): N 113.430 113.430 115.744 -2.314 RESID 28 (G): C 174.968 174.968 174.067 0.901 RESID 28 (G): CA 45.033 45.033 44.682 0.351 RESID 28 (G): H 8.563 8.563 8.467 0.096 RESID 29 (D): N 122.391 122.391 121.624 0.767 RESID 29 (D): HA 4.510 4.510 4.703 -0.193 RESID 29 (D): C 175.229 175.229 175.544 -0.315 RESID 29 (D): CA 0.000 0.000 53.768 -53.768 RESID 29 (D): CB 41.609 41.609 42.758 -1.149 RESID 29 (D): H 8.469 8.469 8.266 0.203 RESID 30 (I): N 121.551 121.551 122.779 -1.228 RESID 30 (I): HA 5.027 5.027 4.906 0.121 RESID 30 (I): C 175.466 175.466 175.309 0.157 RESID 30 (I): CA 60.038 60.038 60.785 -0.747 RESID 30 (I): CB 38.343 38.343 40.065 -1.722 RESID 30 (I): H 8.630 8.630 8.329 0.301 RESID 31 (V): N 126.077 126.077 127.043 -0.966 RESID 31 (V): HA 4.861 4.861 4.921 -0.060 RESID 31 (V): C 174.298 174.298 174.555 -0.257 RESID 31 (V): CA 59.348 59.348 60.766 -1.418 RESID 31 (V): CB 35.556 35.556 34.700 0.856 RESID 31 (V): H 9.325 9.325 9.223 0.102 RESID 32 (D): N 125.845 125.845 129.114 -3.269 RESID 32 (D): HA 5.399 5.399 5.053 0.346 RESID 32 (D): C 175.878 175.878 175.281 0.597 RESID 32 (D): CA 54.058 54.058 54.417 -0.359 RESID 32 (D): CB 42.186 42.186 41.673 0.513 RESID 32 (D): H 8.648 8.648 8.573 0.075 RESID 33 (V): N 127.691 127.691 125.840 1.851 RESID 33 (V): HA 4.225 4.225 4.523 -0.298 RESID 33 (V): C 174.990 174.990 174.980 0.010 RESID 33 (V): CA 64.187 64.187 61.626 2.561 RESID 33 (V): CB 33.269 33.269 32.929 0.340 RESID 33 (V): H 9.417 9.417 8.521 0.896 RESID 34 (M): N 126.727 126.727 126.725 0.002 RESID 34 (M): HA 4.676 4.676 4.802 -0.126 RESID 34 (M): C 175.448 175.448 176.082 -0.634 RESID 34 (M): CA 56.116 56.116 55.896 0.220 RESID 34 (M): CB 35.470 35.470 34.465 1.005 RESID 34 (M): H 9.372 9.372 9.066 0.306 RESID 35 (E): N 118.079 118.079 120.969 -2.890 RESID 35 (E): HA 4.521 4.521 4.623 -0.102 RESID 35 (E): C 173.316 173.316 174.400 -1.084 RESID 35 (E): CA 55.788 55.788 55.020 0.768 RESID 35 (E): CB 33.524 33.524 33.156 0.368 RESID 35 (E): H 7.739 7.739 8.018 -0.279 RESID 36 (K): N 124.081 124.081 124.914 -0.833 RESID 36 (K): HA 4.430 4.430 4.643 -0.213 RESID 36 (K): C 175.797 175.797 175.887 -0.090 RESID 36 (K): CA 55.560 55.560 55.078 0.482 RESID 36 (K): CB 32.974 32.974 33.561 -0.587 RESID 36 (K): H 8.577 8.577 8.414 0.163 RESID 37 (C): N 122.585 122.585 124.673 -2.088 RESID 37 (C): HA 4.599 4.599 4.494 0.105 RESID 37 (C): C 176.540 176.540 176.549 -0.009 RESID 37 (C): CA 58.542 58.542 59.453 -0.911 RESID 37 (C): CB 29.399 29.399 29.145 0.254 RESID 37 (C): H 8.675 8.675 8.691 -0.016 RESID 38 (D): N 123.650 123.650 123.551 0.099 RESID 38 (D): HA 4.435 4.435 4.416 0.019 RESID 38 (D): C 176.151 176.151 176.335 -0.184 RESID 38 (D): CA 56.722 56.722 56.801 -0.079 RESID 38 (D): CB 40.498 40.498 40.704 -0.206 RESID 38 (D): H 9.039 9.039 8.902 0.137 RESID 39 (D): N 117.104 117.104 117.339 -0.235 RESID 39 (D): HA 4.558 4.558 4.377 0.181 RESID 39 (D): C 177.152 177.152 176.493 0.659 RESID 39 (D): CA 53.457 53.457 53.638 -0.181 RESID 39 (D): CB 40.102 40.102 41.013 -0.911 RESID 39 (D): H 8.029 8.029 7.924 0.105 RESID 40 (G): N 106.440 106.440 105.545 0.895 RESID 40 (G): C 174.808 174.808 172.729 2.079 RESID 40 (G): CA 45.336 45.336 44.521 0.815 RESID 40 (G): H 8.068 8.068 7.524 0.544 RESID 41 (W): N 122.773 122.773 120.716 2.057 RESID 41 (W): HA 4.315 4.315 4.127 0.188 RESID 41 (W): C 174.465 174.465 175.442 -0.977 RESID 41 (W): CA 58.274 58.274 55.808 2.466 RESID 41 (W): CB 27.994 27.994 30.157 -2.163 RESID 41 (W): H 8.081 8.081 6.578 1.503 RESID 42 (F): N 120.693 120.693 117.922 2.771 RESID 42 (F): HA 5.341 5.341 4.708 0.633 RESID 42 (F): C 175.553 175.553 174.426 1.127 RESID 42 (F): CA 52.264 52.264 55.190 -2.926 RESID 42 (F): CB 41.401 41.401 41.766 -0.365 RESID 42 (F): H 8.665 8.665 8.845 -0.180 RESID 43 (V): N 119.702 119.702 120.513 -0.811 RESID 43 (V): HA 4.656 4.656 5.030 -0.374 RESID 43 (V): C 176.743 176.743 175.471 1.272 RESID 43 (V): CA 60.952 60.952 61.509 -0.557 RESID 43 (V): CB 34.578 34.578 33.846 0.732 RESID 43 (V): H 8.644 8.644 9.203 -0.559 RESID 44 (G): N 113.197 113.197 115.422 -2.225 RESID 44 (G): C 169.281 169.281 172.051 -2.770 RESID 44 (G): CA 46.949 46.949 45.121 1.828 RESID 44 (G): H 8.932 8.932 9.347 -0.415 RESID 45 (T): N 112.783 112.783 114.835 -2.052 RESID 45 (T): HA 5.559 5.559 5.500 0.059 RESID 45 (T): C 175.202 175.202 173.330 1.872 RESID 45 (T): CA 60.470 60.470 60.843 -0.373 RESID 45 (T): CB 71.148 71.148 72.207 -1.059 RESID 45 (T): H 8.501 8.501 8.263 0.238 RESID 46 (S): N 120.544 120.544 119.499 1.045 RESID 46 (S): HA 4.544 4.544 4.534 0.010 RESID 46 (S): C 176.997 176.997 174.707 2.290 RESID 46 (S): CA 56.959 56.959 57.820 -0.861 RESID 46 (S): CB 63.941 63.941 64.159 -0.218 RESID 46 (S): H 8.637 8.637 8.846 -0.209 RESID 47 (R): N 129.066 129.066 129.833 -0.767 RESID 47 (R): HA 4.266 4.266 4.128 0.138 RESID 47 (R): C 177.356 177.356 177.905 -0.549 RESID 47 (R): CA 59.508 59.508 58.493 1.015 RESID 47 (R): CB 30.116 30.116 30.518 -0.402 RESID 47 (R): H 9.086 9.086 9.193 -0.107 RESID 48 (R): N 118.892 118.892 117.915 0.977 RESID 48 (R): HA 4.273 4.273 4.187 0.086 RESID 48 (R): C 177.895 177.895 177.541 0.354 RESID 48 (R): CA 59.240 59.240 58.800 0.440 RESID 48 (R): CB 30.911 30.911 30.599 0.312 RESID 48 (R): H 8.533 8.533 8.037 0.496 RESID 49 (T): N 105.127 105.127 109.532 -4.405 RESID 49 (T): HA 4.375 4.375 4.418 -0.043 RESID 49 (T): C 176.037 176.037 173.860 2.177 RESID 49 (T): CA 61.513 61.513 61.671 -0.158 RESID 49 (T): CB 70.686 70.686 70.166 0.520 RESID 49 (T): H 7.809 7.809 7.640 0.169 RESID 50 (K): N 115.682 115.682 119.850 -4.168 RESID 50 (K): HA 4.096 4.096 4.187 -0.091 RESID 50 (K): C 175.503 175.503 175.300 0.203 RESID 50 (K): CA 57.925 57.925 57.478 0.446 RESID 50 (K): CB 29.210 29.210 29.331 -0.121 RESID 50 (K): H 8.037 8.037 8.193 -0.156 RESID 51 (Q): N 118.240 118.240 115.857 2.383 RESID 51 (Q): HA 4.445 4.445 4.504 -0.059 RESID 51 (Q): C 173.051 173.051 174.021 -0.970 RESID 51 (Q): CA 55.634 55.634 54.480 1.154 RESID 51 (Q): CB 29.853 29.853 31.395 -1.542 RESID 51 (Q): H 7.763 7.763 7.628 0.135 RESID 52 (F): N 122.141 122.141 122.022 0.119 RESID 52 (F): HA 5.695 5.695 5.688 0.007 RESID 52 (F): C 175.869 175.869 175.263 0.606 RESID 52 (F): CA 55.531 55.531 56.491 -0.960 RESID 52 (F): CB 43.175 43.175 41.986 1.190 RESID 52 (F): H 8.566 8.566 8.599 -0.033 RESID 53 (G): N 112.949 112.949 115.847 -2.898 RESID 53 (G): C 170.867 170.867 172.011 -1.144 RESID 53 (G): CA 45.757 45.757 45.488 0.269 RESID 53 (G): H 8.561 8.561 8.496 0.065 RESID 54 (T): N 112.887 112.887 117.138 -4.251 RESID 54 (T): HA 5.973 5.973 5.369 0.604 RESID 54 (T): C 173.257 173.257 173.431 -0.174 RESID 54 (T): CA 58.605 58.605 60.109 -1.504 RESID 54 (T): CB 71.662 71.662 70.193 1.469 RESID 54 (T): H 8.493 8.493 8.287 0.206 RESID 55 (F): N 120.587 120.587 124.485 -3.898 RESID 55 (F): HA 4.642 4.642 5.217 -0.575 RESID 55 (F): CA 55.409 55.409 53.917 1.492 RESID 55 (F): CB 36.711 36.711 40.302 -3.591 RESID 55 (F): H 8.254 8.254 9.563 -1.309 RESID 56 (P): HA 2.804 2.804 4.320 -1.516 RESID 56 (P): C 178.203 178.203 177.290 0.913 RESID 56 (P): CA 62.073 62.073 63.044 -0.971 RESID 56 (P): CB 30.616 30.616 30.943 -0.327 RESID 57 (G): N 112.103 112.103 112.023 0.080 RESID 57 (G): C 174.153 174.153 175.667 -1.514 RESID 57 (G): CA 45.295 45.295 46.101 -0.806 RESID 57 (G): H 7.812 7.812 8.417 -0.605 RESID 58 (N): N 113.060 113.060 118.382 -5.322 RESID 58 (N): HA 4.602 4.602 4.453 0.149 RESID 58 (N): C 175.621 175.621 175.152 0.469 RESID 58 (N): CA 53.590 53.590 53.801 -0.211 RESID 58 (N): CB 36.235 36.235 38.342 -2.107 RESID 58 (N): H 8.024 8.024 8.274 -0.250 RESID 59 (Y): N 118.964 118.964 117.138 1.826 RESID 59 (Y): HA 4.477 4.477 4.855 -0.378 RESID 59 (Y): C 175.251 175.251 174.356 0.895 RESID 59 (Y): CA 59.528 59.528 56.542 2.986 RESID 59 (Y): CB 38.319 38.319 38.172 0.147 RESID 59 (Y): H 7.782 7.782 7.770 0.012 RESID 60 (V): N 108.904 108.904 112.895 -3.991 RESID 60 (V): HA 5.509 5.509 5.153 0.356 RESID 60 (V): C 173.950 173.950 174.215 -0.265 RESID 60 (V): CA 58.301 58.301 59.214 -0.913 RESID 60 (V): CB 36.827 36.827 36.768 0.059 RESID 60 (V): H 7.512 7.512 7.289 0.223 RESID 61 (K): N 118.497 118.497 120.140 -1.643 RESID 61 (K): HA 5.267 5.267 4.794 0.473 RESID 61 (K): CA 52.637 52.637 52.586 0.051 RESID 61 (K): CB 34.793 34.793 33.139 1.654 RESID 61 (K): H 8.980 8.980 8.962 0.018 RESID 62 (P): HA 3.619 3.619 4.703 -1.084 RESID 62 (P): C 176.069 176.069 176.479 -0.410 RESID 62 (P): CA 63.271 63.271 63.444 -0.173 RESID 62 (P): CB 31.976 31.976 31.814 0.162 RESID 63 (L): N 122.887 122.887 124.551 -1.664 RESID 63 (L): HA 4.240 4.240 4.253 -0.013 RESID 63 (L): C 176.177 176.177 177.920 -1.743 RESID 63 (L): CA 54.882 54.882 53.482 1.400 RESID 63 (L): CB 42.964 42.964 42.875 0.089 RESID 63 (L): H 7.961 7.961 7.975 -0.014 RESID 64 (Y): N 120.687 120.687 118.035 2.652 RESID 64 (Y): HA 4.552 4.552 4.287 0.265 RESID 64 (Y): C 175.025 175.025 176.753 -1.728 RESID 64 (Y): CA 0.000 0.000 59.658 -59.658 RESID 64 (Y): CB 38.767 38.767 37.993 0.774 RESID 64 (Y): H 8.085 8.085 7.697 0.388 N HA C CA CB H RESID 3 (S): 2.662 -0.046 ----- -0.272 -0.324 0.215 RESID 4 (Q): 0.689 -0.083 ----- -0.008 -0.641 0.953 RESID 5 (D): 3.883 0.250 0.529 -0.417 0.928 -0.460 RESID 6 (L): 0.788 -0.221 0.992 -54.438 1.333 -0.263 RESID 7 (F): 2.608 0.665 1.226 -1.850 2.476 0.215 RESID 8 (S): -1.579 0.366 0.158 1.056 -1.139 0.417 RESID 9 (Y): 2.186 -0.250 -1.318 1.450 0.692 0.149 RESID 10 (Q): -0.720 0.364 0.752 -0.275 0.402 0.974 RESID 11 (A): -0.516 -0.104 1.044 0.703 -0.755 0.212 RESID 12 (L): 2.076 -0.095 -1.497 -0.929 1.081 0.434 RESID 13 (Y): -1.814 0.104 -0.227 -2.521 0.459 -0.391 RESID 14 (S): -2.393 -0.235 0.448 0.348 0.240 -0.099 RESID 15 (Y): -4.159 0.104 -0.052 1.819 0.313 -0.056 RESID 16 (I): 1.004 0.123 ----- 0.601 0.612 -0.284 RESID 17 (P): ----- -0.032 0.851 0.352 1.964 ----- RESID 18 (Q): 0.377 0.145 -0.692 -2.191 1.138 0.506 RESID 19 (N): -5.272 -0.159 0.605 0.033 1.131 -1.160 RESID 20 (D): -3.411 0.119 0.018 1.063 0.450 -0.130 RESID 21 (D): -2.473 0.286 0.306 -1.246 -0.593 0.126 RESID 22 (E): 1.277 0.290 -0.450 -0.248 0.799 -0.251 RESID 23 (L): 2.680 -0.298 -2.061 0.091 1.556 0.352 RESID 24 (E): -0.895 0.257 0.479 -0.389 -0.012 -0.432 RESID 25 (L): 0.228 -0.067 -0.013 -0.318 1.306 0.540 RESID 26 (R): 1.951 0.139 0.132 -54.391 -1.415 0.111 RESID 27 (D): -5.597 -0.714 -0.848 -0.002 0.111 -0.319 RESID 28 (G): -2.314 ----- 0.901 0.351 ----- 0.096 RESID 29 (D): 0.767 -0.193 -0.315 -53.768 -1.149 0.203 RESID 30 (I): -1.228 0.121 0.157 -0.747 -1.722 0.301 RESID 31 (V): -0.966 -0.060 -0.257 -1.418 0.856 0.102 RESID 32 (D): -3.269 0.346 0.597 -0.359 0.513 0.075 RESID 33 (V): 1.851 -0.298 0.010 2.561 0.340 0.896 RESID 34 (M): 0.002 -0.126 -0.634 0.220 1.005 0.306 RESID 35 (E): -2.890 -0.102 -1.084 0.768 0.368 -0.279 RESID 36 (K): -0.833 -0.213 -0.090 0.482 -0.587 0.163 RESID 37 (C): -2.088 0.105 -0.009 -0.911 0.254 -0.016 RESID 38 (D): 0.099 0.019 -0.184 -0.079 -0.206 0.137 RESID 39 (D): -0.235 0.181 0.659 -0.181 -0.911 0.105 RESID 40 (G): 0.895 ----- 2.079 0.815 ----- 0.544 RESID 41 (W): 2.057 0.188 -0.977 2.466 -2.163 1.503 RESID 42 (F): 2.771 0.633 1.127 -2.926 -0.365 -0.180 RESID 43 (V): -0.811 -0.374 1.272 -0.557 0.732 -0.559 RESID 44 (G): -2.225 ----- -2.770 1.828 ----- -0.415 RESID 45 (T): -2.052 0.059 1.872 -0.373 -1.059 0.238 RESID 46 (S): 1.045 0.010 2.290 -0.861 -0.218 -0.209 RESID 47 (R): -0.767 0.138 -0.549 1.015 -0.402 -0.107 RESID 48 (R): 0.977 0.086 0.354 0.440 0.312 0.496 RESID 49 (T): -4.405 -0.043 2.177 -0.158 0.520 0.169 RESID 50 (K): -4.168 -0.091 0.203 0.446 -0.121 -0.156 RESID 51 (Q): 2.383 -0.059 -0.970 1.154 -1.542 0.135 RESID 52 (F): 0.119 0.007 0.606 -0.960 1.190 -0.033 RESID 53 (G): -2.898 ----- -1.144 0.269 ----- 0.065 RESID 54 (T): -4.251 0.604 -0.174 -1.504 1.469 0.206 RESID 55 (F): -3.898 -0.575 ----- 1.492 -3.591 -1.309 RESID 56 (P): ----- -1.516 0.913 -0.971 -0.327 ----- RESID 57 (G): 0.080 ----- -1.514 -0.806 ----- -0.605 RESID 58 (N): -5.322 0.149 0.469 -0.211 -2.107 -0.250 RESID 59 (Y): 1.826 -0.378 0.895 2.986 0.147 0.012 RESID 60 (V): -3.991 0.356 -0.265 -0.913 0.059 0.223 RESID 61 (K): -1.643 0.473 ----- 0.051 1.654 0.018 RESID 62 (P): ----- -1.084 -0.410 -0.173 0.162 ----- RESID 63 (L): -1.664 -0.013 -1.743 1.400 0.089 -0.014 RESID 64 (Y): 2.652 0.265 -1.728 -59.658 0.774 0.388 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 60 Average Difference: 0.694 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 58 Average Difference: 0.008 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 58 Average Difference: -0.038 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 16.122 ppm Count: 63 Average Difference: 4.499 +/- 15.606 ppm DATA CS_STAT_INFO CB RMS: 8.981 ppm Count: 58 Average Difference: 1.066 +/- 8.995 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 60 Average Difference: -0.062 +/- 0.454 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 114.985 0.117 RESID 2 (T): HA 4.421 4.421 4.181 0.240 RESID 2 (T): C 174.670 174.670 173.587 1.083 RESID 2 (T): CA 0.000 0.000 63.069 -63.069 RESID 2 (T): CB 0.000 0.000 68.942 -68.942 RESID 2 (T): H 8.299 8.299 8.340 -0.041 RESID 3 (S): N 117.894 117.894 118.956 -1.062 RESID 3 (S): HA 4.437 4.437 4.612 -0.175 RESID 3 (S): CA 58.631 58.631 57.848 0.783 RESID 3 (S): CB 63.886 63.886 64.766 -0.881 RESID 3 (S): H 8.364 8.364 8.223 0.141 RESID 4 (Q): N 122.020 122.020 124.594 -2.574 RESID 4 (Q): HA 4.338 4.338 4.371 -0.033 RESID 4 (Q): CA 56.038 56.038 57.253 -1.215 RESID 4 (Q): CB 29.636 29.636 30.177 -0.541 RESID 4 (Q): H 8.403 8.403 9.392 -0.989 RESID 5 (D): N 121.296 121.296 117.844 3.452 RESID 5 (D): HA 4.568 4.568 4.735 -0.167 RESID 5 (D): C 175.558 175.558 176.010 -0.452 RESID 5 (D): CA 54.664 54.664 52.918 1.746 RESID 5 (D): CB 41.320 41.320 40.832 0.488 RESID 5 (D): H 8.268 8.268 8.353 -0.085 RESID 6 (L): N 121.230 121.230 121.283 -0.053 RESID 6 (L): HA 4.316 4.316 4.143 0.173 RESID 6 (L): C 176.489 176.489 176.022 0.467 RESID 6 (L): CA 0.000 0.000 56.779 -56.779 RESID 6 (L): CB 42.830 42.830 42.891 -0.061 RESID 6 (L): H 7.833 7.833 7.778 0.055 RESID 7 (F): N 119.516 119.516 116.702 2.814 RESID 7 (F): HA 4.897 4.897 4.795 0.102 RESID 7 (F): C 175.228 175.228 173.240 1.988 RESID 7 (F): CA 57.049 57.049 57.376 -0.327 RESID 7 (F): CB 40.687 40.687 41.510 -0.823 RESID 7 (F): H 8.285 8.285 8.878 -0.593 RESID 8 (S): N 117.412 117.412 120.744 -3.332 RESID 8 (S): HA 5.364 5.364 5.170 0.194 RESID 8 (S): C 173.206 173.206 172.944 0.262 RESID 8 (S): CA 58.572 58.572 55.895 2.678 RESID 8 (S): CB 64.695 64.695 65.300 -0.605 RESID 8 (S): H 8.256 8.256 8.865 -0.609 RESID 9 (Y): N 123.596 123.596 124.687 -1.091 RESID 9 (Y): HA 5.079 5.079 5.304 -0.225 RESID 9 (Y): C 173.446 173.446 174.511 -1.065 RESID 9 (Y): CA 56.844 56.844 55.115 1.729 RESID 9 (Y): CB 42.746 42.746 42.208 0.538 RESID 9 (Y): H 9.285 9.285 9.276 0.009 RESID 10 (Q): N 120.038 120.038 120.791 -0.753 RESID 10 (Q): HA 5.486 5.486 5.275 0.211 RESID 10 (Q): C 175.648 175.648 174.993 0.655 RESID 10 (Q): CA 53.377 53.377 53.422 -0.045 RESID 10 (Q): CB 33.081 33.081 32.820 0.261 RESID 10 (Q): H 9.509 9.509 9.105 0.404 RESID 11 (A): N 128.248 128.248 128.869 -0.621 RESID 11 (A): HA 4.722 4.722 4.634 0.088 RESID 11 (A): C 178.266 178.266 176.877 1.389 RESID 11 (A): CA 52.723 52.723 52.244 0.479 RESID 11 (A): CB 19.046 19.046 19.757 -0.711 RESID 11 (A): H 9.584 9.584 9.232 0.352 RESID 12 (L): N 126.548 126.548 123.870 2.678 RESID 12 (L): HA 4.064 4.064 4.024 0.040 RESID 12 (L): C 175.182 175.182 176.606 -1.424 RESID 12 (L): CA 55.373 55.373 56.358 -0.985 RESID 12 (L): CB 43.758 43.758 42.612 1.146 RESID 12 (L): H 9.298 9.298 8.750 0.548 RESID 13 (Y): N 112.997 112.997 114.700 -1.703 RESID 13 (Y): HA 4.814 4.814 4.719 0.095 RESID 13 (Y): C 173.882 173.882 173.939 -0.057 RESID 13 (Y): CA 53.835 53.835 56.225 -2.390 RESID 13 (Y): CB 42.324 42.324 41.459 0.865 RESID 13 (Y): H 7.115 7.115 7.466 -0.351 RESID 14 (S): N 113.679 113.679 115.632 -1.953 RESID 14 (S): HA 4.424 4.424 4.620 -0.196 RESID 14 (S): C 173.315 173.315 172.783 0.532 RESID 14 (S): CA 58.675 58.675 58.504 0.171 RESID 14 (S): CB 63.973 63.973 63.910 0.063 RESID 14 (S): H 8.367 8.367 8.460 -0.093 RESID 15 (Y): N 123.628 123.628 127.140 -3.512 RESID 15 (Y): HA 4.682 4.682 4.500 0.182 RESID 15 (Y): C 173.334 173.334 173.440 -0.106 RESID 15 (Y): CA 58.746 58.746 57.429 1.317 RESID 15 (Y): CB 42.071 42.071 41.949 0.122 RESID 15 (Y): H 9.012 9.012 9.209 -0.197 RESID 16 (I): N 129.105 129.105 128.306 0.799 RESID 16 (I): HA 4.369 4.369 4.293 0.076 RESID 16 (I): CA 56.482 56.482 56.237 0.245 RESID 16 (I): CB 37.995 37.995 36.970 1.025 RESID 16 (I): H 7.493 7.493 7.780 -0.287 RESID 17 (P): HA 4.447 4.447 4.410 0.037 RESID 17 (P): C 177.502 177.502 176.692 0.810 RESID 17 (P): CA 63.106 63.106 62.867 0.239 RESID 17 (P): CB 34.053 34.053 32.011 2.042 RESID 18 (Q): N 120.769 120.769 120.211 0.558 RESID 18 (Q): HA 4.284 4.284 4.179 0.105 RESID 18 (Q): C 175.436 175.436 176.406 -0.970 RESID 18 (Q): CA 55.065 55.065 57.260 -2.195 RESID 18 (Q): CB 30.401 30.401 29.480 0.920 RESID 18 (Q): H 9.296 9.296 8.559 0.737 RESID 19 (N): N 113.052 113.052 118.705 -5.653 RESID 19 (N): HA 4.787 4.787 4.891 -0.104 RESID 19 (N): C 175.773 175.773 175.296 0.477 RESID 19 (N): CA 52.239 52.239 51.867 0.372 RESID 19 (N): CB 41.637 41.637 40.714 0.923 RESID 19 (N): H 7.493 7.493 8.953 -1.460 RESID 20 (D): N 118.402 118.402 121.438 -3.036 RESID 20 (D): HA 4.554 4.554 4.457 0.097 RESID 20 (D): C 176.051 176.051 176.114 -0.063 RESID 20 (D): CA 56.688 56.688 55.577 1.111 RESID 20 (D): CB 40.775 40.775 40.630 0.145 RESID 20 (D): H 8.682 8.682 8.785 -0.103 RESID 21 (D): N 116.989 116.989 117.892 -0.903 RESID 21 (D): HA 4.808 4.808 4.546 0.262 RESID 21 (D): C 176.439 176.439 176.359 0.080 RESID 21 (D): CA 54.362 54.362 55.051 -0.689 RESID 21 (D): CB 40.707 40.707 40.711 -0.004 RESID 21 (D): H 8.576 8.576 8.398 0.178 RESID 22 (E): N 119.572 119.572 118.720 0.852 RESID 22 (E): HA 5.290 5.290 4.838 0.452 RESID 22 (E): C 175.427 175.427 175.732 -0.305 RESID 22 (E): CA 55.243 55.243 55.511 -0.268 RESID 22 (E): CB 32.529 32.529 31.732 0.797 RESID 22 (E): H 7.529 7.529 7.704 -0.175 RESID 23 (L): N 124.349 124.349 121.380 2.969 RESID 23 (L): HA 4.355 4.355 4.646 -0.291 RESID 23 (L): C 173.919 173.919 175.897 -1.978 RESID 23 (L): CA 53.322 53.322 53.156 0.166 RESID 23 (L): CB 45.768 45.768 44.205 1.563 RESID 23 (L): H 8.799 8.799 8.560 0.239 RESID 24 (E): N 122.615 122.615 123.645 -1.030 RESID 24 (E): HA 4.551 4.551 4.267 0.284 RESID 24 (E): C 176.413 176.413 175.811 0.602 RESID 24 (E): CA 56.379 56.379 56.586 -0.206 RESID 24 (E): CB 29.971 29.971 29.933 0.038 RESID 24 (E): H 8.078 8.078 8.480 -0.402 RESID 25 (L): N 125.666 125.666 126.693 -1.027 RESID 25 (L): HA 4.637 4.637 4.626 0.011 RESID 25 (L): C 176.236 176.236 176.138 0.098 RESID 25 (L): CA 53.699 53.699 54.358 -0.659 RESID 25 (L): CB 45.305 45.305 43.321 1.984 RESID 25 (L): H 8.697 8.697 8.100 0.597 RESID 26 (R): N 124.689 124.689 122.993 1.696 RESID 26 (R): HA 4.750 4.750 4.618 0.132 RESID 26 (R): C 174.830 174.830 174.563 0.267 RESID 26 (R): CA 0.000 0.000 54.577 -54.577 RESID 26 (R): CB 32.685 32.685 34.465 -1.780 RESID 26 (R): H 8.695 8.695 8.681 0.014 RESID 27 (D): N 121.139 121.139 124.681 -3.542 RESID 27 (D): HA 3.495 3.495 4.328 -0.833 RESID 27 (D): C 176.106 176.106 176.637 -0.531 RESID 27 (D): CA 56.136 56.136 56.440 -0.304 RESID 27 (D): CB 40.327 40.327 40.775 -0.448 RESID 27 (D): H 8.218 8.218 8.781 -0.563 RESID 28 (G): N 113.430 113.430 115.513 -2.083 RESID 28 (G): C 174.968 174.968 174.479 0.489 RESID 28 (G): CA 45.033 45.033 44.798 0.235 RESID 28 (G): H 8.563 8.563 8.126 0.437 RESID 29 (D): N 122.391 122.391 122.285 0.106 RESID 29 (D): HA 4.510 4.510 4.697 -0.187 RESID 29 (D): C 175.229 175.229 174.984 0.245 RESID 29 (D): CA 0.000 0.000 54.468 -54.468 RESID 29 (D): CB 41.609 41.609 42.483 -0.874 RESID 29 (D): H 8.469 8.469 8.321 0.148 RESID 30 (I): N 121.551 121.551 122.386 -0.835 RESID 30 (I): HA 5.027 5.027 4.970 0.057 RESID 30 (I): C 175.466 175.466 175.103 0.363 RESID 30 (I): CA 60.038 60.038 60.649 -0.611 RESID 30 (I): CB 38.343 38.343 40.354 -2.011 RESID 30 (I): H 8.630 8.630 8.546 0.084 RESID 31 (V): N 126.077 126.077 126.439 -0.362 RESID 31 (V): HA 4.861 4.861 4.918 -0.057 RESID 31 (V): C 174.298 174.298 173.997 0.301 RESID 31 (V): CA 59.348 59.348 60.260 -0.912 RESID 31 (V): CB 35.556 35.556 35.401 0.155 RESID 31 (V): H 9.325 9.325 9.144 0.181 RESID 32 (D): N 125.845 125.845 127.587 -1.742 RESID 32 (D): HA 5.399 5.399 4.998 0.401 RESID 32 (D): C 175.878 175.878 175.031 0.847 RESID 32 (D): CA 54.058 54.058 53.300 0.758 RESID 32 (D): CB 42.186 42.186 42.750 -0.564 RESID 32 (D): H 8.648 8.648 8.479 0.169 RESID 33 (V): N 127.691 127.691 126.916 0.775 RESID 33 (V): HA 4.225 4.225 4.745 -0.520 RESID 33 (V): C 174.990 174.990 175.333 -0.343 RESID 33 (V): CA 64.187 64.187 61.149 3.038 RESID 33 (V): CB 33.269 33.269 33.197 0.072 RESID 33 (V): H 9.417 9.417 8.700 0.717 RESID 34 (M): N 126.727 126.727 126.563 0.164 RESID 34 (M): HA 4.676 4.676 4.724 -0.048 RESID 34 (M): C 175.448 175.448 176.030 -0.582 RESID 34 (M): CA 56.116 56.116 56.798 -0.682 RESID 34 (M): CB 35.470 35.470 34.243 1.227 RESID 34 (M): H 9.372 9.372 9.032 0.340 RESID 35 (E): N 118.079 118.079 121.185 -3.106 RESID 35 (E): HA 4.521 4.521 4.631 -0.110 RESID 35 (E): C 173.316 173.316 174.450 -1.134 RESID 35 (E): CA 55.788 55.788 55.407 0.380 RESID 35 (E): CB 33.524 33.524 33.303 0.221 RESID 35 (E): H 7.739 7.739 7.917 -0.177 RESID 36 (K): N 124.081 124.081 123.417 0.664 RESID 36 (K): HA 4.430 4.430 4.678 -0.248 RESID 36 (K): C 175.797 175.797 175.742 0.055 RESID 36 (K): CA 55.560 55.560 54.983 0.577 RESID 36 (K): CB 32.974 32.974 34.866 -1.892 RESID 36 (K): H 8.577 8.577 8.485 0.092 RESID 37 (C): N 122.585 122.585 123.869 -1.284 RESID 37 (C): HA 4.599 4.599 4.578 0.021 RESID 37 (C): C 176.540 176.540 176.228 0.312 RESID 37 (C): CA 58.542 58.542 57.657 0.885 RESID 37 (C): CB 29.399 29.399 28.455 0.944 RESID 37 (C): H 8.675 8.675 8.865 -0.190 RESID 38 (D): N 123.650 123.650 125.653 -2.003 RESID 38 (D): HA 4.435 4.435 4.287 0.148 RESID 38 (D): C 176.151 176.151 175.957 0.194 RESID 38 (D): CA 56.722 56.722 56.491 0.231 RESID 38 (D): CB 40.498 40.498 40.232 0.266 RESID 38 (D): H 9.039 9.039 9.108 -0.069 RESID 39 (D): N 117.104 117.104 118.550 -1.446 RESID 39 (D): HA 4.558 4.558 4.400 0.158 RESID 39 (D): C 177.152 177.152 176.540 0.612 RESID 39 (D): CA 53.457 53.457 53.547 -0.090 RESID 39 (D): CB 40.102 40.102 41.103 -1.001 RESID 39 (D): H 8.029 8.029 7.798 0.231 RESID 40 (G): N 106.440 106.440 106.452 -0.012 RESID 40 (G): C 174.808 174.808 172.768 2.040 RESID 40 (G): CA 45.336 45.336 44.300 1.036 RESID 40 (G): H 8.068 8.068 7.626 0.442 RESID 41 (W): N 122.773 122.773 120.853 1.920 RESID 41 (W): HA 4.315 4.315 4.061 0.254 RESID 41 (W): C 174.465 174.465 174.916 -0.451 RESID 41 (W): CA 58.274 58.274 55.877 2.397 RESID 41 (W): CB 27.994 27.994 30.248 -2.254 RESID 41 (W): H 8.081 8.081 6.895 1.186 RESID 42 (F): N 120.693 120.693 117.140 3.553 RESID 42 (F): HA 5.341 5.341 4.748 0.593 RESID 42 (F): C 175.553 175.553 174.295 1.258 RESID 42 (F): CA 52.264 52.264 55.179 -2.916 RESID 42 (F): CB 41.401 41.401 41.951 -0.550 RESID 42 (F): H 8.665 8.665 8.821 -0.156 RESID 43 (V): N 119.702 119.702 120.396 -0.694 RESID 43 (V): HA 4.656 4.656 5.048 -0.392 RESID 43 (V): C 176.743 176.743 175.468 1.275 RESID 43 (V): CA 60.952 60.952 61.479 -0.527 RESID 43 (V): CB 34.578 34.578 34.030 0.548 RESID 43 (V): H 8.644 8.644 9.177 -0.533 RESID 44 (G): N 113.197 113.197 115.203 -2.006 RESID 44 (G): C 169.281 169.281 172.107 -2.826 RESID 44 (G): CA 46.949 46.949 45.049 1.900 RESID 44 (G): H 8.932 8.932 9.295 -0.363 RESID 45 (T): N 112.783 112.783 114.843 -2.060 RESID 45 (T): HA 5.559 5.559 5.490 0.069 RESID 45 (T): C 175.202 175.202 173.228 1.974 RESID 45 (T): CA 60.470 60.470 60.835 -0.365 RESID 45 (T): CB 71.148 71.148 72.389 -1.241 RESID 45 (T): H 8.501 8.501 8.493 0.008 RESID 46 (S): N 120.544 120.544 118.923 1.621 RESID 46 (S): HA 4.544 4.544 4.626 -0.082 RESID 46 (S): C 176.997 176.997 174.914 2.083 RESID 46 (S): CA 56.959 56.959 57.639 -0.680 RESID 46 (S): CB 63.941 63.941 64.313 -0.372 RESID 46 (S): H 8.637 8.637 8.684 -0.047 RESID 47 (R): N 129.066 129.066 128.801 0.265 RESID 47 (R): HA 4.266 4.266 4.056 0.210 RESID 47 (R): C 177.356 177.356 178.129 -0.773 RESID 47 (R): CA 59.508 59.508 58.758 0.750 RESID 47 (R): CB 30.116 30.116 30.499 -0.383 RESID 47 (R): H 9.086 9.086 8.999 0.087 RESID 48 (R): N 118.892 118.892 116.909 1.983 RESID 48 (R): HA 4.273 4.273 4.250 0.023 RESID 48 (R): C 177.895 177.895 177.615 0.280 RESID 48 (R): CA 59.240 59.240 58.391 0.849 RESID 48 (R): CB 30.911 30.911 30.846 0.065 RESID 48 (R): H 8.533 8.533 7.657 0.876 RESID 49 (T): N 105.127 105.127 110.985 -5.858 RESID 49 (T): HA 4.375 4.375 4.413 -0.038 RESID 49 (T): C 176.037 176.037 173.849 2.188 RESID 49 (T): CA 61.513 61.513 61.705 -0.192 RESID 49 (T): CB 70.686 70.686 69.797 0.889 RESID 49 (T): H 7.809 7.809 7.732 0.077 RESID 50 (K): N 115.682 115.682 119.134 -3.452 RESID 50 (K): HA 4.096 4.096 4.165 -0.069 RESID 50 (K): C 175.503 175.503 175.282 0.221 RESID 50 (K): CA 57.925 57.925 57.477 0.448 RESID 50 (K): CB 29.210 29.210 29.663 -0.453 RESID 50 (K): H 8.037 8.037 7.734 0.303 RESID 51 (Q): N 118.240 118.240 115.840 2.400 RESID 51 (Q): HA 4.445 4.445 4.485 -0.040 RESID 51 (Q): C 173.051 173.051 173.949 -0.898 RESID 51 (Q): CA 55.634 55.634 53.927 1.707 RESID 51 (Q): CB 29.853 29.853 31.195 -1.342 RESID 51 (Q): H 7.763 7.763 7.914 -0.151 RESID 52 (F): N 122.141 122.141 122.389 -0.248 RESID 52 (F): HA 5.695 5.695 5.563 0.132 RESID 52 (F): C 175.869 175.869 174.463 1.406 RESID 52 (F): CA 55.531 55.531 56.498 -0.967 RESID 52 (F): CB 43.175 43.175 42.341 0.834 RESID 52 (F): H 8.566 8.566 8.475 0.091 RESID 53 (G): N 112.949 112.949 114.903 -1.954 RESID 53 (G): C 170.867 170.867 171.809 -0.942 RESID 53 (G): CA 45.757 45.757 45.429 0.328 RESID 53 (G): H 8.561 8.561 8.356 0.205 RESID 54 (T): N 112.887 112.887 116.784 -3.897 RESID 54 (T): HA 5.973 5.973 5.475 0.498 RESID 54 (T): C 173.257 173.257 173.079 0.178 RESID 54 (T): CA 58.605 58.605 59.825 -1.220 RESID 54 (T): CB 71.662 71.662 70.483 1.179 RESID 54 (T): H 8.493 8.493 7.852 0.641 RESID 55 (F): N 120.587 120.587 121.822 -1.235 RESID 55 (F): HA 4.642 4.642 5.200 -0.558 RESID 55 (F): CA 55.409 55.409 54.671 0.738 RESID 55 (F): CB 36.711 36.711 40.327 -3.616 RESID 55 (F): H 8.254 8.254 9.462 -1.208 RESID 56 (P): HA 2.804 2.804 4.480 -1.676 RESID 56 (P): C 178.203 178.203 176.886 1.317 RESID 56 (P): CA 62.073 62.073 63.027 -0.954 RESID 56 (P): CB 30.616 30.616 30.903 -0.287 RESID 57 (G): N 112.103 112.103 111.465 0.638 RESID 57 (G): C 174.153 174.153 175.441 -1.288 RESID 57 (G): CA 45.295 45.295 45.630 -0.335 RESID 57 (G): H 7.812 7.812 8.177 -0.365 RESID 58 (N): N 113.060 113.060 117.647 -4.587 RESID 58 (N): HA 4.602 4.602 4.489 0.113 RESID 58 (N): C 175.621 175.621 174.684 0.937 RESID 58 (N): CA 53.590 53.590 53.606 -0.016 RESID 58 (N): CB 36.235 36.235 38.465 -2.231 RESID 58 (N): H 8.024 8.024 8.274 -0.250 RESID 59 (Y): N 118.964 118.964 116.205 2.759 RESID 59 (Y): HA 4.477 4.477 4.834 -0.357 RESID 59 (Y): C 175.251 175.251 174.207 1.044 RESID 59 (Y): CA 59.528 59.528 56.213 3.315 RESID 59 (Y): CB 38.319 38.319 38.661 -0.342 RESID 59 (Y): H 7.782 7.782 7.648 0.134 RESID 60 (V): N 108.904 108.904 113.457 -4.553 RESID 60 (V): HA 5.509 5.509 4.917 0.592 RESID 60 (V): C 173.950 173.950 174.273 -0.323 RESID 60 (V): CA 58.301 58.301 59.332 -1.031 RESID 60 (V): CB 36.827 36.827 36.419 0.408 RESID 60 (V): H 7.512 7.512 7.262 0.250 RESID 61 (K): N 118.497 118.497 119.902 -1.405 RESID 61 (K): HA 5.267 5.267 4.780 0.487 RESID 61 (K): CA 52.637 52.637 52.441 0.196 RESID 61 (K): CB 34.793 34.793 33.447 1.346 RESID 61 (K): H 8.980 8.980 8.949 0.031 RESID 62 (P): HA 3.619 3.619 4.802 -1.183 RESID 62 (P): C 176.069 176.069 176.198 -0.129 RESID 62 (P): CA 63.271 63.271 63.680 -0.409 RESID 62 (P): CB 31.976 31.976 31.502 0.474 RESID 63 (L): N 122.887 122.887 125.040 -2.153 RESID 63 (L): HA 4.240 4.240 4.277 -0.037 RESID 63 (L): C 176.177 176.177 177.566 -1.389 RESID 63 (L): CA 54.882 54.882 53.572 1.310 RESID 63 (L): CB 42.964 42.964 42.890 0.074 RESID 63 (L): H 7.961 7.961 8.270 -0.309 RESID 64 (Y): N 120.687 120.687 118.663 2.024 RESID 64 (Y): HA 4.552 4.552 4.537 0.015 RESID 64 (Y): C 175.025 175.025 175.523 -0.498 RESID 64 (Y): CA 0.000 0.000 57.805 -57.805 RESID 64 (Y): CB 38.767 38.767 38.121 0.646 RESID 64 (Y): H 8.085 8.085 8.418 -0.333 N HA C CA CB H RESID 3 (S): -1.062 -0.175 ----- 0.783 -0.881 0.141 RESID 4 (Q): -2.574 -0.033 ----- -1.215 -0.541 -0.989 RESID 5 (D): 3.452 -0.167 -0.452 1.746 0.488 -0.085 RESID 6 (L): -0.053 0.173 0.467 -56.779 -0.061 0.055 RESID 7 (F): 2.814 0.102 1.988 -0.327 -0.823 -0.593 RESID 8 (S): -3.332 0.194 0.262 2.678 -0.605 -0.609 RESID 9 (Y): -1.091 -0.225 -1.065 1.729 0.538 0.009 RESID 10 (Q): -0.753 0.211 0.655 -0.045 0.261 0.404 RESID 11 (A): -0.621 0.088 1.389 0.479 -0.711 0.352 RESID 12 (L): 2.678 0.040 -1.424 -0.985 1.146 0.548 RESID 13 (Y): -1.703 0.095 -0.057 -2.390 0.865 -0.351 RESID 14 (S): -1.953 -0.196 0.532 0.171 0.063 -0.093 RESID 15 (Y): -3.512 0.182 -0.106 1.317 0.122 -0.197 RESID 16 (I): 0.799 0.076 ----- 0.245 1.025 -0.287 RESID 17 (P): ----- 0.037 0.810 0.239 2.042 ----- RESID 18 (Q): 0.558 0.105 -0.970 -2.195 0.920 0.737 RESID 19 (N): -5.653 -0.104 0.477 0.372 0.923 -1.460 RESID 20 (D): -3.036 0.097 -0.063 1.111 0.145 -0.103 RESID 21 (D): -0.903 0.262 0.080 -0.689 -0.004 0.178 RESID 22 (E): 0.852 0.452 -0.305 -0.268 0.797 -0.175 RESID 23 (L): 2.969 -0.291 -1.978 0.166 1.563 0.239 RESID 24 (E): -1.030 0.284 0.602 -0.206 0.038 -0.402 RESID 25 (L): -1.027 0.011 0.098 -0.659 1.984 0.597 RESID 26 (R): 1.696 0.132 0.267 -54.577 -1.780 0.014 RESID 27 (D): -3.542 -0.833 -0.531 -0.304 -0.448 -0.563 RESID 28 (G): -2.083 ----- 0.489 0.235 ----- 0.437 RESID 29 (D): 0.106 -0.187 0.245 -54.468 -0.874 0.148 RESID 30 (I): -0.835 0.057 0.363 -0.611 -2.011 0.084 RESID 31 (V): -0.362 -0.057 0.301 -0.912 0.155 0.181 RESID 32 (D): -1.742 0.401 0.847 0.758 -0.564 0.169 RESID 33 (V): 0.775 -0.520 -0.343 3.038 0.072 0.717 RESID 34 (M): 0.164 -0.048 -0.582 -0.682 1.227 0.340 RESID 35 (E): -3.106 -0.110 -1.134 0.380 0.221 -0.177 RESID 36 (K): 0.664 -0.248 0.055 0.577 -1.892 0.092 RESID 37 (C): -1.284 0.021 0.312 0.885 0.944 -0.190 RESID 38 (D): -2.003 0.148 0.194 0.231 0.266 -0.069 RESID 39 (D): -1.446 0.158 0.612 -0.090 -1.001 0.231 RESID 40 (G): -0.012 ----- 2.040 1.036 ----- 0.442 RESID 41 (W): 1.920 0.254 -0.451 2.397 -2.254 1.186 RESID 42 (F): 3.553 0.593 1.258 -2.916 -0.550 -0.156 RESID 43 (V): -0.694 -0.392 1.275 -0.527 0.548 -0.533 RESID 44 (G): -2.006 ----- -2.826 1.900 ----- -0.363 RESID 45 (T): -2.060 0.069 1.974 -0.365 -1.241 0.008 RESID 46 (S): 1.621 -0.082 2.083 -0.680 -0.372 -0.047 RESID 47 (R): 0.265 0.210 -0.773 0.750 -0.383 0.087 RESID 48 (R): 1.983 0.023 0.280 0.849 0.065 0.876 RESID 49 (T): -5.858 -0.038 2.188 -0.192 0.889 0.077 RESID 50 (K): -3.452 -0.069 0.221 0.448 -0.453 0.303 RESID 51 (Q): 2.400 -0.040 -0.898 1.707 -1.342 -0.151 RESID 52 (F): -0.248 0.132 1.406 -0.967 0.834 0.091 RESID 53 (G): -1.954 ----- -0.942 0.328 ----- 0.205 RESID 54 (T): -3.897 0.498 0.178 -1.220 1.179 0.641 RESID 55 (F): -1.235 -0.558 ----- 0.738 -3.616 -1.208 RESID 56 (P): ----- -1.676 1.317 -0.954 -0.287 ----- RESID 57 (G): 0.638 ----- -1.288 -0.335 ----- -0.365 RESID 58 (N): -4.587 0.113 0.937 -0.016 -2.231 -0.250 RESID 59 (Y): 2.759 -0.357 1.044 3.315 -0.342 0.134 RESID 60 (V): -4.553 0.592 -0.323 -1.031 0.408 0.250 RESID 61 (K): -1.405 0.487 ----- 0.196 1.346 0.031 RESID 62 (P): ----- -1.183 -0.129 -0.409 0.474 ----- RESID 63 (L): -2.153 -0.037 -1.389 1.310 0.074 -0.309 RESID 64 (Y): 2.024 0.015 -0.498 -57.805 0.646 -0.333 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 60 Average Difference: 0.734 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 58 Average Difference: 0.019 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 58 Average Difference: -0.169 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 16.220 ppm Count: 63 Average Difference: 4.377 +/- 15.744 ppm DATA CS_STAT_INFO CB RMS: 9.117 ppm Count: 58 Average Difference: 1.240 +/- 9.111 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 60 Average Difference: 0.002 +/- 0.462 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 114.760 0.342 RESID 2 (T): HA 4.421 4.421 4.581 -0.160 RESID 2 (T): C 174.670 174.670 173.131 1.539 RESID 2 (T): CA 0.000 0.000 62.452 -62.452 RESID 2 (T): CB 0.000 0.000 69.395 -69.395 RESID 2 (T): H 8.299 8.299 8.343 -0.044 RESID 3 (S): N 117.894 117.894 121.090 -3.196 RESID 3 (S): HA 4.437 4.437 4.703 -0.266 RESID 3 (S): CA 58.631 58.631 58.693 -0.062 RESID 3 (S): CB 63.886 63.886 62.776 1.110 RESID 3 (S): H 8.364 8.364 8.472 -0.108 RESID 4 (Q): N 122.020 122.020 121.477 0.543 RESID 4 (Q): HA 4.338 4.338 4.408 -0.070 RESID 4 (Q): CA 56.038 56.038 56.217 -0.179 RESID 4 (Q): CB 29.636 29.636 30.290 -0.654 RESID 4 (Q): H 8.403 8.403 7.612 0.791 RESID 5 (D): N 121.296 121.296 122.451 -1.155 RESID 5 (D): HA 4.568 4.568 4.698 -0.130 RESID 5 (D): C 175.558 175.558 176.428 -0.870 RESID 5 (D): CA 54.664 54.664 55.365 -0.702 RESID 5 (D): CB 41.320 41.320 39.475 1.845 RESID 5 (D): H 8.268 8.268 8.438 -0.170 RESID 6 (L): N 121.230 121.230 124.643 -3.413 RESID 6 (L): HA 4.316 4.316 4.575 -0.259 RESID 6 (L): C 176.489 176.489 175.558 0.931 RESID 6 (L): CA 0.000 0.000 55.165 -55.165 RESID 6 (L): CB 42.830 42.830 44.374 -1.544 RESID 6 (L): H 7.833 7.833 8.293 -0.460 RESID 7 (F): N 119.516 119.516 119.302 0.214 RESID 7 (F): HA 4.897 4.897 4.498 0.399 RESID 7 (F): C 175.228 175.228 173.189 2.039 RESID 7 (F): CA 57.049 57.049 57.324 -0.275 RESID 7 (F): CB 40.687 40.687 41.481 -0.794 RESID 7 (F): H 8.285 8.285 7.748 0.537 RESID 8 (S): N 117.412 117.412 122.123 -4.711 RESID 8 (S): HA 5.364 5.364 4.945 0.419 RESID 8 (S): C 173.206 173.206 173.302 -0.096 RESID 8 (S): CA 58.572 58.572 57.283 1.289 RESID 8 (S): CB 64.695 64.695 64.896 -0.201 RESID 8 (S): H 8.256 8.256 8.122 0.134 RESID 9 (Y): N 123.596 123.596 121.998 1.598 RESID 9 (Y): HA 5.079 5.079 5.299 -0.220 RESID 9 (Y): C 173.446 173.446 174.961 -1.515 RESID 9 (Y): CA 56.844 56.844 55.601 1.243 RESID 9 (Y): CB 42.746 42.746 41.906 0.841 RESID 9 (Y): H 9.285 9.285 9.254 0.031 RESID 10 (Q): N 120.038 120.038 120.559 -0.521 RESID 10 (Q): HA 5.486 5.486 5.116 0.370 RESID 10 (Q): C 175.648 175.648 174.936 0.712 RESID 10 (Q): CA 53.377 53.377 53.562 -0.185 RESID 10 (Q): CB 33.081 33.081 32.807 0.274 RESID 10 (Q): H 9.509 9.509 8.785 0.724 RESID 11 (A): N 128.248 128.248 128.857 -0.609 RESID 11 (A): HA 4.722 4.722 4.703 0.019 RESID 11 (A): C 178.266 178.266 177.703 0.563 RESID 11 (A): CA 52.723 52.723 52.099 0.624 RESID 11 (A): CB 19.046 19.046 19.411 -0.365 RESID 11 (A): H 9.584 9.584 9.281 0.303 RESID 12 (L): N 126.548 126.548 126.262 0.286 RESID 12 (L): HA 4.064 4.064 4.249 -0.185 RESID 12 (L): C 175.182 175.182 177.022 -1.840 RESID 12 (L): CA 55.373 55.373 58.040 -2.667 RESID 12 (L): CB 43.758 43.758 42.639 1.119 RESID 12 (L): H 9.298 9.298 8.818 0.480 RESID 13 (Y): N 112.997 112.997 111.359 1.638 RESID 13 (Y): HA 4.814 4.814 4.922 -0.108 RESID 13 (Y): C 173.882 173.882 173.852 0.030 RESID 13 (Y): CA 53.835 53.835 55.065 -1.230 RESID 13 (Y): CB 42.324 42.324 39.617 2.707 RESID 13 (Y): H 7.115 7.115 7.344 -0.229 RESID 14 (S): N 113.679 113.679 115.897 -2.218 RESID 14 (S): HA 4.424 4.424 4.477 -0.053 RESID 14 (S): C 173.315 173.315 173.003 0.312 RESID 14 (S): CA 58.675 58.675 59.074 -0.399 RESID 14 (S): CB 63.973 63.973 63.701 0.272 RESID 14 (S): H 8.367 8.367 8.424 -0.057 RESID 15 (Y): N 123.628 123.628 126.520 -2.892 RESID 15 (Y): HA 4.682 4.682 4.409 0.273 RESID 15 (Y): C 173.334 173.334 173.464 -0.130 RESID 15 (Y): CA 58.746 58.746 57.211 1.535 RESID 15 (Y): CB 42.071 42.071 41.047 1.024 RESID 15 (Y): H 9.012 9.012 9.073 -0.061 RESID 16 (I): N 129.105 129.105 125.980 3.125 RESID 16 (I): HA 4.369 4.369 4.223 0.146 RESID 16 (I): CA 56.482 56.482 56.003 0.479 RESID 16 (I): CB 37.995 37.995 37.238 0.757 RESID 16 (I): H 7.493 7.493 7.739 -0.246 RESID 17 (P): HA 4.447 4.447 4.384 0.063 RESID 17 (P): C 177.502 177.502 176.319 1.183 RESID 17 (P): CA 63.106 63.106 62.775 0.331 RESID 17 (P): CB 34.053 34.053 32.062 1.991 RESID 18 (Q): N 120.769 120.769 121.440 -0.671 RESID 18 (Q): HA 4.284 4.284 4.162 0.121 RESID 18 (Q): C 175.436 175.436 176.219 -0.783 RESID 18 (Q): CA 55.065 55.065 56.618 -1.553 RESID 18 (Q): CB 30.401 30.401 29.394 1.007 RESID 18 (Q): H 9.296 9.296 8.694 0.602 RESID 19 (N): N 113.052 113.052 118.447 -5.395 RESID 19 (N): HA 4.787 4.787 4.962 -0.175 RESID 19 (N): C 175.773 175.773 174.302 1.471 RESID 19 (N): CA 52.239 52.239 52.201 0.038 RESID 19 (N): CB 41.637 41.637 41.048 0.589 RESID 19 (N): H 7.493 7.493 8.511 -1.018 RESID 20 (D): N 118.402 118.402 119.438 -1.036 RESID 20 (D): HA 4.554 4.554 4.465 0.089 RESID 20 (D): C 176.051 176.051 176.584 -0.533 RESID 20 (D): CA 56.688 56.688 55.249 1.439 RESID 20 (D): CB 40.775 40.775 40.777 -0.002 RESID 20 (D): H 8.682 8.682 8.888 -0.206 RESID 21 (D): N 116.989 116.989 118.546 -1.557 RESID 21 (D): HA 4.808 4.808 4.555 0.253 RESID 21 (D): C 176.439 176.439 176.241 0.198 RESID 21 (D): CA 54.362 54.362 55.174 -0.812 RESID 21 (D): CB 40.707 40.707 41.137 -0.430 RESID 21 (D): H 8.576 8.576 8.485 0.091 RESID 22 (E): N 119.572 119.572 117.956 1.616 RESID 22 (E): HA 5.290 5.290 4.814 0.476 RESID 22 (E): C 175.427 175.427 175.747 -0.320 RESID 22 (E): CA 55.243 55.243 55.426 -0.183 RESID 22 (E): CB 32.529 32.529 31.730 0.798 RESID 22 (E): H 7.529 7.529 7.716 -0.187 RESID 23 (L): N 124.349 124.349 121.394 2.955 RESID 23 (L): HA 4.355 4.355 4.612 -0.257 RESID 23 (L): C 173.919 173.919 175.958 -2.039 RESID 23 (L): CA 53.322 53.322 53.155 0.167 RESID 23 (L): CB 45.768 45.768 44.117 1.651 RESID 23 (L): H 8.799 8.799 8.611 0.188 RESID 24 (E): N 122.615 122.615 123.665 -1.050 RESID 24 (E): HA 4.551 4.551 4.208 0.343 RESID 24 (E): C 176.413 176.413 175.668 0.745 RESID 24 (E): CA 56.379 56.379 56.577 -0.198 RESID 24 (E): CB 29.971 29.971 29.860 0.111 RESID 24 (E): H 8.078 8.078 8.466 -0.388 RESID 25 (L): N 125.666 125.666 126.619 -0.953 RESID 25 (L): HA 4.637 4.637 4.610 0.027 RESID 25 (L): C 176.236 176.236 176.223 0.013 RESID 25 (L): CA 53.699 53.699 54.103 -0.404 RESID 25 (L): CB 45.305 45.305 43.458 1.847 RESID 25 (L): H 8.697 8.697 8.046 0.651 RESID 26 (R): N 124.689 124.689 121.712 2.977 RESID 26 (R): HA 4.750 4.750 4.601 0.149 RESID 26 (R): C 174.830 174.830 174.764 0.066 RESID 26 (R): CA 0.000 0.000 54.399 -54.399 RESID 26 (R): CB 32.685 32.685 33.632 -0.947 RESID 26 (R): H 8.695 8.695 8.684 0.011 RESID 27 (D): N 121.139 121.139 124.610 -3.471 RESID 27 (D): HA 3.495 3.495 4.204 -0.709 RESID 27 (D): C 176.106 176.106 177.355 -1.249 RESID 27 (D): CA 56.136 56.136 56.715 -0.579 RESID 27 (D): CB 40.327 40.327 40.522 -0.195 RESID 27 (D): H 8.218 8.218 8.575 -0.357 RESID 28 (G): N 113.430 113.430 115.460 -2.030 RESID 28 (G): C 174.968 174.968 174.111 0.857 RESID 28 (G): CA 45.033 45.033 44.694 0.339 RESID 28 (G): H 8.563 8.563 8.545 0.018 RESID 29 (D): N 122.391 122.391 122.098 0.293 RESID 29 (D): HA 4.510 4.510 4.669 -0.159 RESID 29 (D): C 175.229 175.229 175.326 -0.097 RESID 29 (D): CA 0.000 0.000 54.149 -54.149 RESID 29 (D): CB 41.609 41.609 42.343 -0.734 RESID 29 (D): H 8.469 8.469 8.332 0.137 RESID 30 (I): N 121.551 121.551 123.725 -2.174 RESID 30 (I): HA 5.027 5.027 4.875 0.152 RESID 30 (I): C 175.466 175.466 175.196 0.270 RESID 30 (I): CA 60.038 60.038 60.792 -0.754 RESID 30 (I): CB 38.343 38.343 39.707 -1.364 RESID 30 (I): H 8.630 8.630 8.460 0.170 RESID 31 (V): N 126.077 126.077 126.262 -0.185 RESID 31 (V): HA 4.861 4.861 4.820 0.041 RESID 31 (V): C 174.298 174.298 174.095 0.203 RESID 31 (V): CA 59.348 59.348 60.289 -0.941 RESID 31 (V): CB 35.556 35.556 35.149 0.407 RESID 31 (V): H 9.325 9.325 9.163 0.162 RESID 32 (D): N 125.845 125.845 128.541 -2.696 RESID 32 (D): HA 5.399 5.399 4.992 0.407 RESID 32 (D): C 175.878 175.878 174.955 0.923 RESID 32 (D): CA 54.058 54.058 53.725 0.333 RESID 32 (D): CB 42.186 42.186 42.915 -0.729 RESID 32 (D): H 8.648 8.648 8.303 0.345 RESID 33 (V): N 127.691 127.691 127.478 0.213 RESID 33 (V): HA 4.225 4.225 4.647 -0.422 RESID 33 (V): C 174.990 174.990 174.806 0.184 RESID 33 (V): CA 64.187 64.187 61.496 2.691 RESID 33 (V): CB 33.269 33.269 32.777 0.492 RESID 33 (V): H 9.417 9.417 8.727 0.690 RESID 34 (M): N 126.727 126.727 126.821 -0.094 RESID 34 (M): HA 4.676 4.676 4.818 -0.142 RESID 34 (M): C 175.448 175.448 176.238 -0.790 RESID 34 (M): CA 56.116 56.116 56.925 -0.809 RESID 34 (M): CB 35.470 35.470 34.488 0.982 RESID 34 (M): H 9.372 9.372 9.073 0.299 RESID 35 (E): N 118.079 118.079 120.629 -2.550 RESID 35 (E): HA 4.521 4.521 4.656 -0.135 RESID 35 (E): C 173.316 173.316 174.371 -1.055 RESID 35 (E): CA 55.788 55.788 55.247 0.541 RESID 35 (E): CB 33.524 33.524 33.534 -0.010 RESID 35 (E): H 7.739 7.739 7.964 -0.225 RESID 36 (K): N 124.081 124.081 125.442 -1.361 RESID 36 (K): HA 4.430 4.430 4.672 -0.242 RESID 36 (K): C 175.797 175.797 175.714 0.083 RESID 36 (K): CA 55.560 55.560 55.368 0.192 RESID 36 (K): CB 32.974 32.974 34.023 -1.050 RESID 36 (K): H 8.577 8.577 8.477 0.100 RESID 37 (C): N 122.585 122.585 124.154 -1.569 RESID 37 (C): HA 4.599 4.599 4.553 0.047 RESID 37 (C): C 176.540 176.540 176.545 -0.005 RESID 37 (C): CA 58.542 58.542 58.601 -0.059 RESID 37 (C): CB 29.399 29.399 29.734 -0.335 RESID 37 (C): H 8.675 8.675 8.759 -0.084 RESID 38 (D): N 123.650 123.650 124.194 -0.544 RESID 38 (D): HA 4.435 4.435 4.267 0.168 RESID 38 (D): C 176.151 176.151 175.928 0.223 RESID 38 (D): CA 56.722 56.722 56.281 0.441 RESID 38 (D): CB 40.498 40.498 40.260 0.238 RESID 38 (D): H 9.039 9.039 8.962 0.077 RESID 39 (D): N 117.104 117.104 118.740 -1.636 RESID 39 (D): HA 4.558 4.558 4.294 0.264 RESID 39 (D): C 177.152 177.152 176.176 0.976 RESID 39 (D): CA 53.457 53.457 53.693 -0.236 RESID 39 (D): CB 40.102 40.102 40.995 -0.893 RESID 39 (D): H 8.029 8.029 7.739 0.290 RESID 40 (G): N 106.440 106.440 105.974 0.466 RESID 40 (G): C 174.808 174.808 172.264 2.544 RESID 40 (G): CA 45.336 45.336 44.351 0.985 RESID 40 (G): H 8.068 8.068 7.299 0.769 RESID 41 (W): N 122.773 122.773 120.655 2.118 RESID 41 (W): HA 4.315 4.315 4.203 0.112 RESID 41 (W): C 174.465 174.465 175.127 -0.662 RESID 41 (W): CA 58.274 58.274 55.503 2.771 RESID 41 (W): CB 27.994 27.994 29.968 -1.974 RESID 41 (W): H 8.081 8.081 6.697 1.384 RESID 42 (F): N 120.693 120.693 117.931 2.762 RESID 42 (F): HA 5.341 5.341 4.726 0.615 RESID 42 (F): C 175.553 175.553 174.292 1.261 RESID 42 (F): CA 52.264 52.264 55.404 -3.140 RESID 42 (F): CB 41.401 41.401 41.903 -0.502 RESID 42 (F): H 8.665 8.665 8.726 -0.061 RESID 43 (V): N 119.702 119.702 119.887 -0.185 RESID 43 (V): HA 4.656 4.656 5.121 -0.465 RESID 43 (V): C 176.743 176.743 175.655 1.088 RESID 43 (V): CA 60.952 60.952 61.286 -0.334 RESID 43 (V): CB 34.578 34.578 34.098 0.480 RESID 43 (V): H 8.644 8.644 9.168 -0.524 RESID 44 (G): N 113.197 113.197 115.040 -1.843 RESID 44 (G): C 169.281 169.281 172.100 -2.819 RESID 44 (G): CA 46.949 46.949 45.865 1.084 RESID 44 (G): H 8.932 8.932 9.206 -0.274 RESID 45 (T): N 112.783 112.783 115.166 -2.383 RESID 45 (T): HA 5.559 5.559 5.477 0.082 RESID 45 (T): C 175.202 175.202 173.287 1.915 RESID 45 (T): CA 60.470 60.470 60.867 -0.397 RESID 45 (T): CB 71.148 71.148 72.338 -1.190 RESID 45 (T): H 8.501 8.501 8.316 0.185 RESID 46 (S): N 120.544 120.544 119.114 1.430 RESID 46 (S): HA 4.544 4.544 4.502 0.042 RESID 46 (S): C 176.997 176.997 174.810 2.187 RESID 46 (S): CA 56.959 56.959 57.748 -0.789 RESID 46 (S): CB 63.941 63.941 64.249 -0.308 RESID 46 (S): H 8.637 8.637 8.883 -0.246 RESID 47 (R): N 129.066 129.066 129.141 -0.075 RESID 47 (R): HA 4.266 4.266 4.118 0.148 RESID 47 (R): C 177.356 177.356 177.107 0.249 RESID 47 (R): CA 59.508 59.508 58.411 1.097 RESID 47 (R): CB 30.116 30.116 30.464 -0.348 RESID 47 (R): H 9.086 9.086 9.057 0.029 RESID 48 (R): N 118.892 118.892 116.548 2.344 RESID 48 (R): HA 4.273 4.273 4.228 0.045 RESID 48 (R): C 177.895 177.895 177.604 0.291 RESID 48 (R): CA 59.240 59.240 58.301 0.939 RESID 48 (R): CB 30.911 30.911 30.877 0.034 RESID 48 (R): H 8.533 8.533 7.747 0.786 RESID 49 (T): N 105.127 105.127 110.226 -5.099 RESID 49 (T): HA 4.375 4.375 4.395 -0.020 RESID 49 (T): C 176.037 176.037 173.912 2.125 RESID 49 (T): CA 61.513 61.513 61.792 -0.279 RESID 49 (T): CB 70.686 70.686 69.909 0.777 RESID 49 (T): H 7.809 7.809 7.691 0.118 RESID 50 (K): N 115.682 115.682 119.197 -3.515 RESID 50 (K): HA 4.096 4.096 4.182 -0.086 RESID 50 (K): C 175.503 175.503 174.951 0.552 RESID 50 (K): CA 57.925 57.925 57.265 0.660 RESID 50 (K): CB 29.210 29.210 29.815 -0.605 RESID 50 (K): H 8.037 8.037 7.830 0.207 RESID 51 (Q): N 118.240 118.240 115.371 2.869 RESID 51 (Q): HA 4.445 4.445 4.570 -0.125 RESID 51 (Q): C 173.051 173.051 174.259 -1.208 RESID 51 (Q): CA 55.634 55.634 54.415 1.219 RESID 51 (Q): CB 29.853 29.853 30.862 -1.009 RESID 51 (Q): H 7.763 7.763 7.892 -0.129 RESID 52 (F): N 122.141 122.141 121.742 0.399 RESID 52 (F): HA 5.695 5.695 5.646 0.049 RESID 52 (F): C 175.869 175.869 175.352 0.517 RESID 52 (F): CA 55.531 55.531 56.572 -1.041 RESID 52 (F): CB 43.175 43.175 42.406 0.769 RESID 52 (F): H 8.566 8.566 8.685 -0.119 RESID 53 (G): N 112.949 112.949 114.779 -1.830 RESID 53 (G): C 170.867 170.867 171.822 -0.955 RESID 53 (G): CA 45.757 45.757 45.271 0.486 RESID 53 (G): H 8.561 8.561 8.154 0.407 RESID 54 (T): N 112.887 112.887 116.598 -3.711 RESID 54 (T): HA 5.973 5.973 5.479 0.494 RESID 54 (T): C 173.257 173.257 173.221 0.036 RESID 54 (T): CA 58.605 58.605 59.725 -1.120 RESID 54 (T): CB 71.662 71.662 70.421 1.241 RESID 54 (T): H 8.493 8.493 7.890 0.603 RESID 55 (F): N 120.587 120.587 122.500 -1.913 RESID 55 (F): HA 4.642 4.642 5.192 -0.550 RESID 55 (F): CA 55.409 55.409 54.554 0.855 RESID 55 (F): CB 36.711 36.711 40.287 -3.576 RESID 55 (F): H 8.254 8.254 9.386 -1.132 RESID 56 (P): HA 2.804 2.804 4.376 -1.572 RESID 56 (P): C 178.203 178.203 177.267 0.936 RESID 56 (P): CA 62.073 62.073 63.061 -0.988 RESID 56 (P): CB 30.616 30.616 30.610 0.006 RESID 57 (G): N 112.103 112.103 111.622 0.481 RESID 57 (G): C 174.153 174.153 175.250 -1.097 RESID 57 (G): CA 45.295 45.295 46.275 -0.980 RESID 57 (G): H 7.812 7.812 8.164 -0.352 RESID 58 (N): N 113.060 113.060 117.758 -4.698 RESID 58 (N): HA 4.602 4.602 4.407 0.195 RESID 58 (N): C 175.621 175.621 175.253 0.368 RESID 58 (N): CA 53.590 53.590 53.773 -0.183 RESID 58 (N): CB 36.235 36.235 37.649 -1.414 RESID 58 (N): H 8.024 8.024 8.311 -0.287 RESID 59 (Y): N 118.964 118.964 117.820 1.144 RESID 59 (Y): HA 4.477 4.477 4.414 0.063 RESID 59 (Y): C 175.251 175.251 174.445 0.806 RESID 59 (Y): CA 59.528 59.528 57.615 1.913 RESID 59 (Y): CB 38.319 38.319 38.135 0.184 RESID 59 (Y): H 7.782 7.782 7.716 0.066 RESID 60 (V): N 108.904 108.904 113.299 -4.395 RESID 60 (V): HA 5.509 5.509 5.150 0.359 RESID 60 (V): C 173.950 173.950 174.277 -0.327 RESID 60 (V): CA 58.301 58.301 58.948 -0.647 RESID 60 (V): CB 36.827 36.827 36.451 0.376 RESID 60 (V): H 7.512 7.512 7.235 0.277 RESID 61 (K): N 118.497 118.497 119.384 -0.887 RESID 61 (K): HA 5.267 5.267 4.841 0.426 RESID 61 (K): CA 52.637 52.637 52.490 0.147 RESID 61 (K): CB 34.793 34.793 33.062 1.731 RESID 61 (K): H 8.980 8.980 8.958 0.022 RESID 62 (P): HA 3.619 3.619 4.872 -1.253 RESID 62 (P): C 176.069 176.069 176.119 -0.050 RESID 62 (P): CA 63.271 63.271 63.716 -0.445 RESID 62 (P): CB 31.976 31.976 31.813 0.163 RESID 63 (L): N 122.887 122.887 125.360 -2.473 RESID 63 (L): HA 4.240 4.240 4.612 -0.372 RESID 63 (L): C 176.177 176.177 175.910 0.267 RESID 63 (L): CA 54.882 54.882 53.754 1.129 RESID 63 (L): CB 42.964 42.964 44.629 -1.665 RESID 63 (L): H 7.961 7.961 8.075 -0.114 RESID 64 (Y): N 120.687 120.687 117.238 3.449 RESID 64 (Y): HA 4.552 4.552 4.521 0.031 RESID 64 (Y): C 175.025 175.025 175.109 -0.084 RESID 64 (Y): CA 0.000 0.000 57.242 -57.242 RESID 64 (Y): CB 38.767 38.767 39.432 -0.665 RESID 64 (Y): H 8.085 8.085 8.162 -0.078 N HA C CA CB H RESID 3 (S): -3.196 -0.266 ----- -0.062 1.110 -0.108 RESID 4 (Q): 0.543 -0.070 ----- -0.179 -0.654 0.791 RESID 5 (D): -1.155 -0.130 -0.870 -0.702 1.845 -0.170 RESID 6 (L): -3.413 -0.259 0.931 -55.165 -1.544 -0.460 RESID 7 (F): 0.214 0.399 2.039 -0.275 -0.794 0.537 RESID 8 (S): -4.711 0.419 -0.096 1.289 -0.201 0.134 RESID 9 (Y): 1.598 -0.220 -1.515 1.243 0.841 0.031 RESID 10 (Q): -0.521 0.370 0.712 -0.185 0.274 0.724 RESID 11 (A): -0.609 0.019 0.563 0.624 -0.365 0.303 RESID 12 (L): 0.286 -0.185 -1.840 -2.667 1.119 0.480 RESID 13 (Y): 1.638 -0.108 0.030 -1.230 2.707 -0.229 RESID 14 (S): -2.218 -0.053 0.312 -0.399 0.272 -0.057 RESID 15 (Y): -2.892 0.273 -0.130 1.535 1.024 -0.061 RESID 16 (I): 3.125 0.146 ----- 0.479 0.757 -0.246 RESID 17 (P): ----- 0.063 1.183 0.331 1.991 ----- RESID 18 (Q): -0.671 0.121 -0.783 -1.553 1.007 0.602 RESID 19 (N): -5.395 -0.175 1.471 0.038 0.589 -1.018 RESID 20 (D): -1.036 0.089 -0.533 1.439 -0.002 -0.206 RESID 21 (D): -1.557 0.253 0.198 -0.812 -0.430 0.091 RESID 22 (E): 1.616 0.476 -0.320 -0.183 0.798 -0.187 RESID 23 (L): 2.955 -0.257 -2.039 0.167 1.651 0.188 RESID 24 (E): -1.050 0.343 0.745 -0.198 0.111 -0.388 RESID 25 (L): -0.953 0.027 0.013 -0.404 1.847 0.651 RESID 26 (R): 2.977 0.149 0.066 -54.399 -0.947 0.011 RESID 27 (D): -3.471 -0.709 -1.249 -0.579 -0.195 -0.357 RESID 28 (G): -2.030 ----- 0.857 0.339 ----- 0.018 RESID 29 (D): 0.293 -0.159 -0.097 -54.149 -0.734 0.137 RESID 30 (I): -2.174 0.152 0.270 -0.754 -1.364 0.170 RESID 31 (V): -0.185 0.041 0.203 -0.941 0.407 0.162 RESID 32 (D): -2.696 0.407 0.923 0.333 -0.729 0.345 RESID 33 (V): 0.213 -0.422 0.184 2.691 0.492 0.690 RESID 34 (M): -0.094 -0.142 -0.790 -0.809 0.982 0.299 RESID 35 (E): -2.550 -0.135 -1.055 0.541 -0.010 -0.225 RESID 36 (K): -1.361 -0.242 0.083 0.192 -1.050 0.100 RESID 37 (C): -1.569 0.047 -0.005 -0.059 -0.335 -0.084 RESID 38 (D): -0.544 0.168 0.223 0.441 0.238 0.077 RESID 39 (D): -1.636 0.264 0.976 -0.236 -0.893 0.290 RESID 40 (G): 0.466 ----- 2.544 0.985 ----- 0.769 RESID 41 (W): 2.118 0.112 -0.662 2.771 -1.974 1.384 RESID 42 (F): 2.762 0.615 1.261 -3.140 -0.502 -0.061 RESID 43 (V): -0.185 -0.465 1.088 -0.334 0.480 -0.524 RESID 44 (G): -1.843 ----- -2.819 1.084 ----- -0.274 RESID 45 (T): -2.383 0.082 1.915 -0.397 -1.190 0.185 RESID 46 (S): 1.430 0.042 2.187 -0.789 -0.308 -0.246 RESID 47 (R): -0.075 0.148 0.249 1.097 -0.348 0.029 RESID 48 (R): 2.344 0.045 0.291 0.939 0.034 0.786 RESID 49 (T): -5.099 -0.020 2.125 -0.279 0.777 0.118 RESID 50 (K): -3.515 -0.086 0.552 0.660 -0.605 0.207 RESID 51 (Q): 2.869 -0.125 -1.208 1.219 -1.009 -0.129 RESID 52 (F): 0.399 0.049 0.517 -1.041 0.769 -0.119 RESID 53 (G): -1.830 ----- -0.955 0.486 ----- 0.407 RESID 54 (T): -3.711 0.494 0.036 -1.120 1.241 0.603 RESID 55 (F): -1.913 -0.550 ----- 0.855 -3.576 -1.132 RESID 56 (P): ----- -1.572 0.936 -0.988 0.006 ----- RESID 57 (G): 0.481 ----- -1.097 -0.980 ----- -0.352 RESID 58 (N): -4.698 0.195 0.368 -0.183 -1.414 -0.287 RESID 59 (Y): 1.144 0.063 0.806 1.913 0.184 0.066 RESID 60 (V): -4.395 0.359 -0.327 -0.647 0.376 0.277 RESID 61 (K): -0.887 0.426 ----- 0.147 1.731 0.022 RESID 62 (P): ----- -1.253 -0.050 -0.445 0.163 ----- RESID 63 (L): -2.473 -0.372 0.267 1.129 -1.665 -0.114 RESID 64 (Y): 3.449 0.031 -0.084 -57.242 -0.665 -0.078 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 60 Average Difference: 0.791 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 58 Average Difference: 0.022 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 58 Average Difference: -0.175 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 16.025 ppm Count: 63 Average Difference: 4.461 +/- 15.515 ppm DATA CS_STAT_INFO CB RMS: 9.178 ppm Count: 58 Average Difference: 1.156 +/- 9.185 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 60 Average Difference: -0.075 +/- 0.426 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 115.102 115.102 116.682 -1.580 RESID 2 (T): HA 4.421 4.421 4.109 0.312 RESID 2 (T): C 174.670 174.670 174.174 0.496 RESID 2 (T): CA 0.000 0.000 62.879 -62.879 RESID 2 (T): CB 0.000 0.000 68.973 -68.973 RESID 2 (T): H 8.299 8.299 8.497 -0.198 RESID 3 (S): N 117.894 117.894 122.855 -4.961 RESID 3 (S): HA 4.437 4.437 4.559 -0.122 RESID 3 (S): CA 58.631 58.631 58.842 -0.210 RESID 3 (S): CB 63.886 63.886 63.360 0.526 RESID 3 (S): H 8.364 8.364 8.631 -0.267 RESID 4 (Q): N 122.020 122.020 124.783 -2.763 RESID 4 (Q): HA 4.338 4.338 4.437 -0.099 RESID 4 (Q): CA 56.038 56.038 56.396 -0.358 RESID 4 (Q): CB 29.636 29.636 30.923 -1.287 RESID 4 (Q): H 8.403 8.403 7.941 0.462 RESID 5 (D): N 121.296 121.296 120.507 0.789 RESID 5 (D): HA 4.568 4.568 4.583 -0.015 RESID 5 (D): C 175.558 175.558 175.892 -0.334 RESID 5 (D): CA 54.664 54.664 55.068 -0.404 RESID 5 (D): CB 41.320 41.320 39.675 1.645 RESID 5 (D): H 8.268 8.268 8.668 -0.400 RESID 6 (L): N 121.230 121.230 121.416 -0.186 RESID 6 (L): HA 4.316 4.316 4.287 0.029 RESID 6 (L): C 176.489 176.489 175.754 0.735 RESID 6 (L): CA 0.000 0.000 55.235 -55.235 RESID 6 (L): CB 42.830 42.830 43.374 -0.544 RESID 6 (L): H 7.833 7.833 7.658 0.175 RESID 7 (F): N 119.516 119.516 116.184 3.332 RESID 7 (F): HA 4.897 4.897 4.474 0.423 RESID 7 (F): C 175.228 175.228 172.604 2.624 RESID 7 (F): CA 57.049 57.049 57.998 -0.949 RESID 7 (F): CB 40.687 40.687 41.465 -0.778 RESID 7 (F): H 8.285 8.285 7.351 0.934 RESID 8 (S): N 117.412 117.412 119.613 -2.201 RESID 8 (S): HA 5.364 5.364 4.917 0.447 RESID 8 (S): C 173.206 173.206 172.322 0.884 RESID 8 (S): CA 58.572 58.572 56.546 2.026 RESID 8 (S): CB 64.695 64.695 65.078 -0.383 RESID 8 (S): H 8.256 8.256 7.946 0.310 RESID 9 (Y): N 123.596 123.596 122.670 0.926 RESID 9 (Y): HA 5.079 5.079 5.423 -0.344 RESID 9 (Y): C 173.446 173.446 174.421 -0.975 RESID 9 (Y): CA 56.844 56.844 55.177 1.667 RESID 9 (Y): CB 42.746 42.746 42.347 0.399 RESID 9 (Y): H 9.285 9.285 9.140 0.145 RESID 10 (Q): N 120.038 120.038 120.874 -0.836 RESID 10 (Q): HA 5.486 5.486 5.087 0.399 RESID 10 (Q): C 175.648 175.648 174.950 0.698 RESID 10 (Q): CA 53.377 53.377 53.602 -0.225 RESID 10 (Q): CB 33.081 33.081 32.585 0.496 RESID 10 (Q): H 9.509 9.509 9.148 0.361 RESID 11 (A): N 128.248 128.248 129.411 -1.163 RESID 11 (A): HA 4.722 4.722 4.678 0.044 RESID 11 (A): C 178.266 178.266 177.451 0.815 RESID 11 (A): CA 52.723 52.723 52.011 0.712 RESID 11 (A): CB 19.046 19.046 19.379 -0.333 RESID 11 (A): H 9.584 9.584 9.299 0.285 RESID 12 (L): N 126.548 126.548 127.559 -1.011 RESID 12 (L): HA 4.064 4.064 4.286 -0.222 RESID 12 (L): C 175.182 175.182 177.402 -2.220 RESID 12 (L): CA 55.373 55.373 58.222 -2.849 RESID 12 (L): CB 43.758 43.758 42.612 1.146 RESID 12 (L): H 9.298 9.298 8.816 0.482 RESID 13 (Y): N 112.997 112.997 110.778 2.219 RESID 13 (Y): HA 4.814 4.814 4.991 -0.177 RESID 13 (Y): C 173.882 173.882 174.072 -0.190 RESID 13 (Y): CA 53.835 53.835 54.933 -1.098 RESID 13 (Y): CB 42.324 42.324 39.956 2.368 RESID 13 (Y): H 7.115 7.115 7.300 -0.185 RESID 14 (S): N 113.679 113.679 116.204 -2.525 RESID 14 (S): HA 4.424 4.424 4.514 -0.090 RESID 14 (S): C 173.315 173.315 173.163 0.152 RESID 14 (S): CA 58.675 58.675 59.149 -0.474 RESID 14 (S): CB 63.973 63.973 63.842 0.131 RESID 14 (S): H 8.367 8.367 8.421 -0.054 RESID 15 (Y): N 123.628 123.628 126.623 -2.995 RESID 15 (Y): HA 4.682 4.682 4.491 0.191 RESID 15 (Y): C 173.334 173.334 173.320 0.014 RESID 15 (Y): CA 58.746 58.746 57.371 1.375 RESID 15 (Y): CB 42.071 42.071 41.718 0.353 RESID 15 (Y): H 9.012 9.012 9.141 -0.129 RESID 16 (I): N 129.105 129.105 128.408 0.697 RESID 16 (I): HA 4.369 4.369 4.279 0.090 RESID 16 (I): CA 56.482 56.482 56.026 0.456 RESID 16 (I): CB 37.995 37.995 37.212 0.783 RESID 16 (I): H 7.493 7.493 7.733 -0.240 RESID 17 (P): HA 4.447 4.447 4.376 0.071 RESID 17 (P): C 177.502 177.502 176.355 1.147 RESID 17 (P): CA 63.106 63.106 62.781 0.325 RESID 17 (P): CB 34.053 34.053 32.202 1.851 RESID 18 (Q): N 120.769 120.769 120.144 0.625 RESID 18 (Q): HA 4.284 4.284 4.277 0.007 RESID 18 (Q): C 175.436 175.436 175.514 -0.078 RESID 18 (Q): CA 55.065 55.065 55.617 -0.552 RESID 18 (Q): CB 30.401 30.401 29.419 0.982 RESID 18 (Q): H 9.296 9.296 8.642 0.654 RESID 19 (N): N 113.052 113.052 118.651 -5.599 RESID 19 (N): HA 4.787 4.787 4.977 -0.190 RESID 19 (N): C 175.773 175.773 174.588 1.185 RESID 19 (N): CA 52.239 52.239 52.253 -0.014 RESID 19 (N): CB 41.637 41.637 41.535 0.102 RESID 19 (N): H 7.493 7.493 8.122 -0.629 RESID 20 (D): N 118.402 118.402 119.431 -1.029 RESID 20 (D): HA 4.554 4.554 4.557 -0.003 RESID 20 (D): C 176.051 176.051 176.372 -0.321 RESID 20 (D): CA 56.688 56.688 55.279 1.409 RESID 20 (D): CB 40.775 40.775 41.008 -0.233 RESID 20 (D): H 8.682 8.682 8.954 -0.272 RESID 21 (D): N 116.989 116.989 118.042 -1.053 RESID 21 (D): HA 4.808 4.808 4.565 0.243 RESID 21 (D): C 176.439 176.439 176.312 0.127 RESID 21 (D): CA 54.362 54.362 55.086 -0.724 RESID 21 (D): CB 40.707 40.707 40.735 -0.028 RESID 21 (D): H 8.576 8.576 8.426 0.150 RESID 22 (E): N 119.572 119.572 118.500 1.072 RESID 22 (E): HA 5.290 5.290 5.105 0.185 RESID 22 (E): C 175.427 175.427 175.841 -0.414 RESID 22 (E): CA 55.243 55.243 55.301 -0.058 RESID 22 (E): CB 32.529 32.529 31.628 0.901 RESID 22 (E): H 7.529 7.529 7.364 0.165 RESID 23 (L): N 124.349 124.349 121.473 2.876 RESID 23 (L): HA 4.355 4.355 4.575 -0.220 RESID 23 (L): C 173.919 173.919 175.796 -1.877 RESID 23 (L): CA 53.322 53.322 53.363 -0.041 RESID 23 (L): CB 45.768 45.768 44.114 1.654 RESID 23 (L): H 8.799 8.799 8.557 0.241 RESID 24 (E): N 122.615 122.615 124.717 -2.102 RESID 24 (E): HA 4.551 4.551 4.266 0.285 RESID 24 (E): C 176.413 176.413 175.751 0.662 RESID 24 (E): CA 56.379 56.379 56.494 -0.115 RESID 24 (E): CB 29.971 29.971 29.891 0.080 RESID 24 (E): H 8.078 8.078 8.402 -0.324 RESID 25 (L): N 125.666 125.666 126.417 -0.751 RESID 25 (L): HA 4.637 4.637 4.607 0.030 RESID 25 (L): C 176.236 176.236 176.235 0.001 RESID 25 (L): CA 53.699 53.699 54.492 -0.793 RESID 25 (L): CB 45.305 45.305 43.111 2.194 RESID 25 (L): H 8.697 8.697 8.054 0.643 RESID 26 (R): N 124.689 124.689 121.494 3.195 RESID 26 (R): HA 4.750 4.750 4.620 0.130 RESID 26 (R): C 174.830 174.830 174.875 -0.045 RESID 26 (R): CA 0.000 0.000 54.281 -54.281 RESID 26 (R): CB 32.685 32.685 33.578 -0.893 RESID 26 (R): H 8.695 8.695 8.618 0.077 RESID 27 (D): N 121.139 121.139 124.548 -3.409 RESID 27 (D): HA 3.495 3.495 4.216 -0.721 RESID 27 (D): C 176.106 176.106 177.259 -1.153 RESID 27 (D): CA 56.136 56.136 56.799 -0.663 RESID 27 (D): CB 40.327 40.327 40.495 -0.168 RESID 27 (D): H 8.218 8.218 8.592 -0.374 RESID 28 (G): N 113.430 113.430 115.534 -2.104 RESID 28 (G): C 174.968 174.968 173.832 1.136 RESID 28 (G): CA 45.033 45.033 44.724 0.309 RESID 28 (G): H 8.563 8.563 8.630 -0.067 RESID 29 (D): N 122.391 122.391 121.254 1.137 RESID 29 (D): HA 4.510 4.510 4.740 -0.230 RESID 29 (D): C 175.229 175.229 175.339 -0.110 RESID 29 (D): CA 0.000 0.000 54.420 -54.420 RESID 29 (D): CB 41.609 41.609 42.851 -1.242 RESID 29 (D): H 8.469 8.469 8.174 0.295 RESID 30 (I): N 121.551 121.551 122.568 -1.017 RESID 30 (I): HA 5.027 5.027 4.785 0.242 RESID 30 (I): C 175.466 175.466 175.054 0.412 RESID 30 (I): CA 60.038 60.038 60.865 -0.827 RESID 30 (I): CB 38.343 38.343 40.086 -1.743 RESID 30 (I): H 8.630 8.630 8.545 0.085 RESID 31 (V): N 126.077 126.077 126.864 -0.787 RESID 31 (V): HA 4.861 4.861 4.795 0.066 RESID 31 (V): C 174.298 174.298 174.440 -0.142 RESID 31 (V): CA 59.348 59.348 60.447 -1.099 RESID 31 (V): CB 35.556 35.556 34.786 0.770 RESID 31 (V): H 9.325 9.325 9.290 0.035 RESID 32 (D): N 125.845 125.845 129.287 -3.442 RESID 32 (D): HA 5.399 5.399 4.936 0.463 RESID 32 (D): C 175.878 175.878 175.388 0.490 RESID 32 (D): CA 54.058 54.058 54.130 -0.073 RESID 32 (D): CB 42.186 42.186 41.527 0.659 RESID 32 (D): H 8.648 8.648 8.688 -0.040 RESID 33 (V): N 127.691 127.691 125.596 2.095 RESID 33 (V): HA 4.225 4.225 4.495 -0.270 RESID 33 (V): C 174.990 174.990 175.110 -0.120 RESID 33 (V): CA 64.187 64.187 62.193 1.994 RESID 33 (V): CB 33.269 33.269 32.786 0.483 RESID 33 (V): H 9.417 9.417 8.509 0.908 RESID 34 (M): N 126.727 126.727 126.316 0.411 RESID 34 (M): HA 4.676 4.676 4.778 -0.102 RESID 34 (M): C 175.448 175.448 176.088 -0.640 RESID 34 (M): CA 56.116 56.116 56.019 0.097 RESID 34 (M): CB 35.470 35.470 34.803 0.667 RESID 34 (M): H 9.372 9.372 9.205 0.167 RESID 35 (E): N 118.079 118.079 120.949 -2.870 RESID 35 (E): HA 4.521 4.521 4.682 -0.161 RESID 35 (E): C 173.316 173.316 174.073 -0.757 RESID 35 (E): CA 55.788 55.788 55.068 0.720 RESID 35 (E): CB 33.524 33.524 33.517 0.007 RESID 35 (E): H 7.739 7.739 7.980 -0.241 RESID 36 (K): N 124.081 124.081 123.516 0.565 RESID 36 (K): HA 4.430 4.430 4.687 -0.257 RESID 36 (K): C 175.797 175.797 175.622 0.175 RESID 36 (K): CA 55.560 55.560 55.097 0.463 RESID 36 (K): CB 32.974 32.974 34.035 -1.061 RESID 36 (K): H 8.577 8.577 8.467 0.110 RESID 37 (C): N 122.585 122.585 124.267 -1.682 RESID 37 (C): HA 4.599 4.599 4.447 0.152 RESID 37 (C): C 176.540 176.540 176.715 -0.175 RESID 37 (C): CA 58.542 58.542 59.316 -0.774 RESID 37 (C): CB 29.399 29.399 29.194 0.205 RESID 37 (C): H 8.675 8.675 8.755 -0.080 RESID 38 (D): N 123.650 123.650 125.030 -1.380 RESID 38 (D): HA 4.435 4.435 4.290 0.145 RESID 38 (D): C 176.151 176.151 175.951 0.200 RESID 38 (D): CA 56.722 56.722 56.447 0.275 RESID 38 (D): CB 40.498 40.498 40.332 0.166 RESID 38 (D): H 9.039 9.039 8.896 0.143 RESID 39 (D): N 117.104 117.104 118.807 -1.703 RESID 39 (D): HA 4.558 4.558 4.434 0.124 RESID 39 (D): C 177.152 177.152 176.588 0.564 RESID 39 (D): CA 53.457 53.457 53.713 -0.256 RESID 39 (D): CB 40.102 40.102 41.087 -0.985 RESID 39 (D): H 8.029 8.029 7.832 0.197 RESID 40 (G): N 106.440 106.440 106.122 0.318 RESID 40 (G): C 174.808 174.808 172.470 2.338 RESID 40 (G): CA 45.336 45.336 44.253 1.083 RESID 40 (G): H 8.068 8.068 7.490 0.578 RESID 41 (W): N 122.773 122.773 120.513 2.260 RESID 41 (W): HA 4.315 4.315 4.071 0.244 RESID 41 (W): C 174.465 174.465 174.815 -0.350 RESID 41 (W): CA 58.274 58.274 55.565 2.709 RESID 41 (W): CB 27.994 27.994 30.020 -2.026 RESID 41 (W): H 8.081 8.081 6.876 1.205 RESID 42 (F): N 120.693 120.693 118.908 1.785 RESID 42 (F): HA 5.341 5.341 4.661 0.680 RESID 42 (F): C 175.553 175.553 174.427 1.126 RESID 42 (F): CA 52.264 52.264 55.351 -3.087 RESID 42 (F): CB 41.401 41.401 41.365 0.036 RESID 42 (F): H 8.665 8.665 8.664 0.001 RESID 43 (V): N 119.702 119.702 120.272 -0.570 RESID 43 (V): HA 4.656 4.656 4.870 -0.214 RESID 43 (V): C 176.743 176.743 175.422 1.321 RESID 43 (V): CA 60.952 60.952 61.610 -0.658 RESID 43 (V): CB 34.578 34.578 33.955 0.623 RESID 43 (V): H 8.644 8.644 9.226 -0.582 RESID 44 (G): N 113.197 113.197 115.375 -2.178 RESID 44 (G): C 169.281 169.281 172.079 -2.798 RESID 44 (G): CA 46.949 46.949 44.908 2.041 RESID 44 (G): H 8.932 8.932 9.400 -0.468 RESID 45 (T): N 112.783 112.783 114.881 -2.098 RESID 45 (T): HA 5.559 5.559 5.499 0.060 RESID 45 (T): C 175.202 175.202 173.283 1.919 RESID 45 (T): CA 60.470 60.470 60.822 -0.352 RESID 45 (T): CB 71.148 71.148 72.364 -1.216 RESID 45 (T): H 8.501 8.501 8.426 0.075 RESID 46 (S): N 120.544 120.544 119.264 1.280 RESID 46 (S): HA 4.544 4.544 4.508 0.036 RESID 46 (S): C 176.997 176.997 174.956 2.041 RESID 46 (S): CA 56.959 56.959 58.025 -1.066 RESID 46 (S): CB 63.941 63.941 64.180 -0.239 RESID 46 (S): H 8.637 8.637 8.688 -0.051 RESID 47 (R): N 129.066 129.066 129.284 -0.218 RESID 47 (R): HA 4.266 4.266 4.120 0.146 RESID 47 (R): C 177.356 177.356 177.141 0.215 RESID 47 (R): CA 59.508 59.508 58.493 1.015 RESID 47 (R): CB 30.116 30.116 30.438 -0.322 RESID 47 (R): H 9.086 9.086 9.014 0.072 RESID 48 (R): N 118.892 118.892 116.549 2.343 RESID 48 (R): HA 4.273 4.273 4.264 0.009 RESID 48 (R): C 177.895 177.895 177.564 0.331 RESID 48 (R): CA 59.240 59.240 58.239 1.001 RESID 48 (R): CB 30.911 30.911 30.966 -0.056 RESID 48 (R): H 8.533 8.533 7.558 0.975 RESID 49 (T): N 105.127 105.127 110.792 -5.665 RESID 49 (T): HA 4.375 4.375 4.416 -0.041 RESID 49 (T): C 176.037 176.037 173.980 2.057 RESID 49 (T): CA 61.513 61.513 61.734 -0.221 RESID 49 (T): CB 70.686 70.686 69.923 0.763 RESID 49 (T): H 7.809 7.809 7.679 0.130 RESID 50 (K): N 115.682 115.682 119.234 -3.552 RESID 50 (K): HA 4.096 4.096 4.136 -0.040 RESID 50 (K): C 175.503 175.503 174.979 0.524 RESID 50 (K): CA 57.925 57.925 57.209 0.716 RESID 50 (K): CB 29.210 29.210 29.767 -0.557 RESID 50 (K): H 8.037 8.037 7.872 0.165 RESID 51 (Q): N 118.240 118.240 115.383 2.857 RESID 51 (Q): HA 4.445 4.445 4.522 -0.077 RESID 51 (Q): C 173.051 173.051 174.541 -1.490 RESID 51 (Q): CA 55.634 55.634 54.759 0.875 RESID 51 (Q): CB 29.853 29.853 30.294 -0.441 RESID 51 (Q): H 7.763 7.763 7.921 -0.158 RESID 52 (F): N 122.141 122.141 123.452 -1.311 RESID 52 (F): HA 5.695 5.695 5.416 0.279 RESID 52 (F): C 175.869 175.869 174.763 1.106 RESID 52 (F): CA 55.531 55.531 56.597 -1.066 RESID 52 (F): CB 43.175 43.175 41.874 1.300 RESID 52 (F): H 8.566 8.566 8.722 -0.156 RESID 53 (G): N 112.949 112.949 115.575 -2.626 RESID 53 (G): C 170.867 170.867 171.869 -1.002 RESID 53 (G): CA 45.757 45.757 45.409 0.348 RESID 53 (G): H 8.561 8.561 8.564 -0.003 RESID 54 (T): N 112.887 112.887 116.483 -3.596 RESID 54 (T): HA 5.973 5.973 5.309 0.664 RESID 54 (T): C 173.257 173.257 173.011 0.246 RESID 54 (T): CA 58.605 58.605 60.117 -1.512 RESID 54 (T): CB 71.662 71.662 70.443 1.219 RESID 54 (T): H 8.493 8.493 8.324 0.169 RESID 55 (F): N 120.587 120.587 122.344 -1.757 RESID 55 (F): HA 4.642 4.642 5.208 -0.566 RESID 55 (F): CA 55.409 55.409 54.617 0.792 RESID 55 (F): CB 36.711 36.711 40.481 -3.770 RESID 55 (F): H 8.254 8.254 9.485 -1.231 RESID 56 (P): HA 2.804 2.804 4.550 -1.746 RESID 56 (P): C 178.203 178.203 176.791 1.412 RESID 56 (P): CA 62.073 62.073 62.972 -0.899 RESID 56 (P): CB 30.616 30.616 31.304 -0.688 RESID 57 (G): N 112.103 112.103 111.365 0.738 RESID 57 (G): C 174.153 174.153 173.940 0.213 RESID 57 (G): CA 45.295 45.295 44.414 0.881 RESID 57 (G): H 7.812 7.812 8.197 -0.385 RESID 58 (N): N 113.060 113.060 116.936 -3.876 RESID 58 (N): HA 4.602 4.602 4.508 0.094 RESID 58 (N): C 175.621 175.621 175.168 0.453 RESID 58 (N): CA 53.590 53.590 53.322 0.269 RESID 58 (N): CB 36.235 36.235 39.250 -3.015 RESID 58 (N): H 8.024 8.024 7.815 0.209 RESID 59 (Y): N 118.964 118.964 117.182 1.782 RESID 59 (Y): HA 4.477 4.477 4.494 -0.017 RESID 59 (Y): C 175.251 175.251 173.969 1.282 RESID 59 (Y): CA 59.528 59.528 55.926 3.602 RESID 59 (Y): CB 38.319 38.319 38.697 -0.378 RESID 59 (Y): H 7.782 7.782 7.525 0.257 RESID 60 (V): N 108.904 108.904 112.546 -3.642 RESID 60 (V): HA 5.509 5.509 5.108 0.401 RESID 60 (V): C 173.950 173.950 174.328 -0.378 RESID 60 (V): CA 58.301 58.301 58.931 -0.630 RESID 60 (V): CB 36.827 36.827 37.002 -0.175 RESID 60 (V): H 7.512 7.512 7.141 0.371 RESID 61 (K): N 118.497 118.497 119.651 -1.154 RESID 61 (K): HA 5.267 5.267 4.799 0.468 RESID 61 (K): CA 52.637 52.637 52.462 0.175 RESID 61 (K): CB 34.793 34.793 33.672 1.121 RESID 61 (K): H 8.980 8.980 9.102 -0.122 RESID 62 (P): HA 3.619 3.619 4.857 -1.238 RESID 62 (P): C 176.069 176.069 176.348 -0.279 RESID 62 (P): CA 63.271 63.271 63.655 -0.384 RESID 62 (P): CB 31.976 31.976 31.901 0.075 RESID 63 (L): N 122.887 122.887 126.544 -3.657 RESID 63 (L): HA 4.240 4.240 4.497 -0.257 RESID 63 (L): C 176.177 176.177 177.214 -1.037 RESID 63 (L): CA 54.882 54.882 53.851 1.031 RESID 63 (L): CB 42.964 42.964 43.296 -0.332 RESID 63 (L): H 7.961 7.961 8.360 -0.399 RESID 64 (Y): N 120.687 120.687 118.414 2.273 RESID 64 (Y): HA 4.552 4.552 4.523 0.029 RESID 64 (Y): C 175.025 175.025 175.984 -0.959 RESID 64 (Y): CA 0.000 0.000 58.124 -58.124 RESID 64 (Y): CB 38.767 38.767 38.283 0.484 RESID 64 (Y): H 8.085 8.085 8.573 -0.488 N HA C CA CB H RESID 3 (S): -4.961 -0.122 ----- -0.210 0.526 -0.267 RESID 4 (Q): -2.763 -0.099 ----- -0.358 -1.287 0.462 RESID 5 (D): 0.789 -0.015 -0.334 -0.404 1.645 -0.400 RESID 6 (L): -0.186 0.029 0.735 -55.235 -0.544 0.175 RESID 7 (F): 3.332 0.423 2.624 -0.949 -0.778 0.934 RESID 8 (S): -2.201 0.447 0.884 2.026 -0.383 0.310 RESID 9 (Y): 0.926 -0.344 -0.975 1.667 0.399 0.145 RESID 10 (Q): -0.836 0.399 0.698 -0.225 0.496 0.361 RESID 11 (A): -1.163 0.044 0.815 0.712 -0.333 0.285 RESID 12 (L): -1.011 -0.222 -2.220 -2.849 1.146 0.482 RESID 13 (Y): 2.219 -0.177 -0.190 -1.098 2.368 -0.185 RESID 14 (S): -2.525 -0.090 0.152 -0.474 0.131 -0.054 RESID 15 (Y): -2.995 0.191 0.014 1.375 0.353 -0.129 RESID 16 (I): 0.697 0.090 ----- 0.456 0.783 -0.240 RESID 17 (P): ----- 0.071 1.147 0.325 1.851 ----- RESID 18 (Q): 0.625 0.007 -0.078 -0.552 0.982 0.654 RESID 19 (N): -5.599 -0.190 1.185 -0.014 0.102 -0.629 RESID 20 (D): -1.029 -0.003 -0.321 1.409 -0.233 -0.272 RESID 21 (D): -1.053 0.243 0.127 -0.724 -0.028 0.150 RESID 22 (E): 1.072 0.185 -0.414 -0.058 0.901 0.165 RESID 23 (L): 2.876 -0.220 -1.877 -0.041 1.654 0.241 RESID 24 (E): -2.102 0.285 0.662 -0.115 0.080 -0.324 RESID 25 (L): -0.751 0.030 0.001 -0.793 2.194 0.643 RESID 26 (R): 3.195 0.130 -0.045 -54.281 -0.893 0.077 RESID 27 (D): -3.409 -0.721 -1.153 -0.663 -0.168 -0.374 RESID 28 (G): -2.104 ----- 1.136 0.309 ----- -0.067 RESID 29 (D): 1.137 -0.230 -0.110 -54.420 -1.242 0.295 RESID 30 (I): -1.017 0.242 0.412 -0.827 -1.743 0.085 RESID 31 (V): -0.787 0.066 -0.142 -1.099 0.770 0.035 RESID 32 (D): -3.442 0.463 0.490 -0.073 0.659 -0.040 RESID 33 (V): 2.095 -0.270 -0.120 1.994 0.483 0.908 RESID 34 (M): 0.411 -0.102 -0.640 0.097 0.667 0.167 RESID 35 (E): -2.870 -0.161 -0.757 0.720 0.007 -0.241 RESID 36 (K): 0.565 -0.257 0.175 0.463 -1.061 0.110 RESID 37 (C): -1.682 0.152 -0.175 -0.774 0.205 -0.080 RESID 38 (D): -1.380 0.145 0.200 0.275 0.166 0.143 RESID 39 (D): -1.703 0.124 0.564 -0.256 -0.985 0.197 RESID 40 (G): 0.318 ----- 2.338 1.083 ----- 0.578 RESID 41 (W): 2.260 0.244 -0.350 2.709 -2.026 1.205 RESID 42 (F): 1.785 0.680 1.126 -3.087 0.036 0.001 RESID 43 (V): -0.570 -0.214 1.321 -0.658 0.623 -0.582 RESID 44 (G): -2.178 ----- -2.798 2.041 ----- -0.468 RESID 45 (T): -2.098 0.060 1.919 -0.352 -1.216 0.075 RESID 46 (S): 1.280 0.036 2.041 -1.066 -0.239 -0.051 RESID 47 (R): -0.218 0.146 0.215 1.015 -0.322 0.072 RESID 48 (R): 2.343 0.009 0.331 1.001 -0.056 0.975 RESID 49 (T): -5.665 -0.041 2.057 -0.221 0.763 0.130 RESID 50 (K): -3.552 -0.040 0.524 0.716 -0.557 0.165 RESID 51 (Q): 2.857 -0.077 -1.490 0.875 -0.441 -0.158 RESID 52 (F): -1.311 0.279 1.106 -1.066 1.300 -0.156 RESID 53 (G): -2.626 ----- -1.002 0.348 ----- -0.003 RESID 54 (T): -3.596 0.664 0.246 -1.512 1.219 0.169 RESID 55 (F): -1.757 -0.566 ----- 0.792 -3.770 -1.231 RESID 56 (P): ----- -1.746 1.412 -0.899 -0.688 ----- RESID 57 (G): 0.738 ----- 0.213 0.881 ----- -0.385 RESID 58 (N): -3.876 0.094 0.453 0.269 -3.015 0.209 RESID 59 (Y): 1.782 -0.017 1.282 3.602 -0.378 0.257 RESID 60 (V): -3.642 0.401 -0.378 -0.630 -0.175 0.371 RESID 61 (K): -1.154 0.468 ----- 0.175 1.121 -0.122 RESID 62 (P): ----- -1.238 -0.279 -0.384 0.075 ----- RESID 63 (L): -3.657 -0.257 -1.037 1.031 -0.332 -0.399 RESID 64 (Y): 2.273 0.029 -0.959 -58.124 0.484 -0.488 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 60 Average Difference: 0.825 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 58 Average Difference: 0.004 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 58 Average Difference: -0.194 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 16.120 ppm Count: 63 Average Difference: 4.429 +/- 15.624 ppm DATA CS_STAT_INFO CB RMS: 9.125 ppm Count: 58 Average Difference: 1.167 +/- 9.129 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 60 Average Difference: -0.061 +/- 0.419 ppm