For BMRB entry 19792: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 5.092 -0.496 RESID 2 (H): C 171.930 171.930 174.305 -2.375 RESID 2 (H): CA 52.879 52.879 56.476 -3.597 RESID 2 (H): CB 27.693 27.693 31.526 -3.833 RESID 3 (M): N 122.778 122.778 123.721 -0.943 RESID 3 (M): HA 4.365 4.365 4.649 -0.284 RESID 3 (M): C 173.051 173.051 174.609 -1.558 RESID 3 (M): CA 52.457 52.457 55.059 -2.603 RESID 3 (M): CB 30.267 30.267 35.368 -5.101 RESID 3 (M): H 8.407 8.407 8.355 0.052 RESID 4 (V): N 121.985 121.985 124.358 -2.373 RESID 4 (V): HA 3.992 3.992 4.391 -0.399 RESID 4 (V): C 173.161 173.161 175.297 -2.136 RESID 4 (V): CA 59.189 59.189 62.926 -3.737 RESID 4 (V): CB 30.313 30.313 32.874 -2.561 RESID 4 (V): H 8.170 8.170 8.612 -0.442 RESID 5 (E): N 124.990 124.990 122.152 2.838 RESID 5 (E): HA 4.162 4.162 4.477 -0.315 RESID 5 (E): C 173.208 173.208 177.043 -3.835 RESID 5 (E): CA 53.271 53.271 56.143 -2.872 RESID 5 (E): CB 27.861 27.861 30.905 -3.044 RESID 5 (E): H 8.469 8.469 8.565 -0.096 RESID 6 (A): N 124.750 124.750 124.900 -0.150 RESID 6 (A): HA 4.135 4.135 4.417 -0.282 RESID 6 (A): C 174.516 174.516 176.481 -1.965 RESID 6 (A): CA 49.571 49.571 52.428 -2.857 RESID 6 (A): CB 16.604 16.604 17.450 -0.846 RESID 6 (A): H 8.229 8.229 7.922 0.307 RESID 7 (D): N 119.477 119.477 120.583 -1.106 RESID 7 (D): HA 4.430 4.430 4.714 -0.284 RESID 7 (D): C 173.005 173.005 174.383 -1.378 RESID 7 (D): CA 51.032 51.032 54.100 -3.068 RESID 7 (D): CB 38.658 38.658 42.992 -4.335 RESID 7 (D): H 8.172 8.172 7.922 0.250 RESID 8 (R): N 121.454 121.454 124.772 -3.318 RESID 8 (R): HA 4.103 4.103 4.656 -0.553 RESID 8 (R): CA 54.708 54.708 54.718 -0.010 RESID 8 (R): CB 27.813 27.813 31.758 -3.945 RESID 8 (R): H 8.168 8.168 8.534 -0.366 RESID 9 (P): HA 4.413 4.413 4.688 -0.275 RESID 9 (P): C 174.662 174.662 176.639 -1.977 RESID 9 (P): CA 60.806 60.806 62.682 -1.876 RESID 9 (P): CB 29.471 29.471 30.818 -1.347 RESID 10 (G): N 108.287 108.287 110.228 -1.941 RESID 10 (G): C 169.715 169.715 173.585 -3.870 RESID 10 (G): CA 42.529 42.529 45.155 -2.626 RESID 10 (G): H 8.769 8.769 8.316 0.453 RESID 11 (K): N 122.177 122.177 120.913 1.264 RESID 11 (K): HA 4.864 4.864 4.696 0.168 RESID 11 (K): C 172.419 172.419 175.868 -3.449 RESID 11 (K): CA 53.417 53.417 56.782 -3.365 RESID 11 (K): CB 32.058 32.058 33.423 -1.365 RESID 11 (K): H 7.753 7.753 7.715 0.038 RESID 12 (L): N 127.116 127.116 124.666 2.450 RESID 12 (L): HA 4.939 4.939 4.829 0.110 RESID 12 (L): C 173.185 173.185 175.779 -2.594 RESID 12 (L): CA 50.301 50.301 53.456 -3.155 RESID 12 (L): CB 42.075 42.075 46.243 -4.168 RESID 12 (L): H 9.465 9.465 8.252 1.213 RESID 13 (F): N 122.922 122.922 120.971 1.951 RESID 13 (F): HA 4.712 4.712 4.970 -0.258 RESID 13 (F): C 170.330 170.330 173.383 -3.053 RESID 13 (F): CA 54.041 54.041 57.093 -3.052 RESID 13 (F): CB 38.520 38.520 42.847 -4.327 RESID 13 (F): H 9.213 9.213 8.263 0.950 RESID 14 (I): N 128.128 128.128 126.499 1.629 RESID 14 (I): HA 4.815 4.815 5.350 -0.535 RESID 14 (I): C 171.441 171.441 175.452 -4.011 RESID 14 (I): CA 55.411 55.411 59.115 -3.704 RESID 14 (I): CB 36.448 36.448 41.475 -5.027 RESID 14 (I): H 8.304 8.304 7.897 0.407 RESID 15 (G): N 110.945 110.945 110.567 0.378 RESID 15 (G): C 170.863 170.863 174.089 -3.226 RESID 15 (G): CA 40.913 40.913 44.277 -3.364 RESID 15 (G): H 8.965 8.965 8.392 0.573 RESID 16 (G): N 107.025 107.025 107.248 -0.223 RESID 16 (G): C 172.134 172.134 174.409 -2.275 RESID 16 (G): CA 42.862 42.862 45.354 -2.492 RESID 16 (G): H 7.865 7.865 8.326 -0.461 RESID 17 (L): N 115.104 115.104 118.789 -3.685 RESID 17 (L): HA 3.912 3.912 4.158 -0.246 RESID 17 (L): C 176.024 176.024 176.927 -0.903 RESID 17 (L): CA 51.583 51.583 54.918 -3.335 RESID 17 (L): CB 40.169 40.169 42.352 -2.183 RESID 17 (L): H 7.521 7.521 7.307 0.214 RESID 18 (N): N 120.666 120.666 117.277 3.389 RESID 18 (N): HA 4.386 4.386 4.581 -0.195 RESID 18 (N): C 176.199 176.199 176.366 -0.167 RESID 18 (N): CA 50.302 50.302 53.761 -3.459 RESID 18 (N): CB 35.692 35.692 39.700 -4.008 RESID 18 (N): H 9.528 9.528 8.666 0.862 RESID 19 (T): N 123.230 123.230 108.139 15.091 RESID 19 (T): HA 3.699 3.699 4.432 -0.733 RESID 19 (T): C 172.195 172.195 174.549 -2.354 RESID 19 (T): CA 62.512 62.512 63.064 -0.552 RESID 19 (T): CB 65.438 65.438 69.510 -4.072 RESID 19 (T): H 8.809 8.809 8.282 0.527 RESID 20 (E): N 118.055 118.055 121.535 -3.480 RESID 20 (E): HA 4.176 4.176 4.605 -0.429 RESID 20 (E): C 174.826 174.826 175.654 -0.828 RESID 20 (E): CA 53.181 53.181 55.391 -2.210 RESID 20 (E): CB 27.076 27.076 29.357 -2.281 RESID 20 (E): H 8.703 8.703 8.306 0.397 RESID 21 (T): N 119.209 119.209 116.203 3.006 RESID 21 (T): HA 3.930 3.930 4.607 -0.677 RESID 21 (T): C 171.688 171.688 172.395 -0.707 RESID 21 (T): CA 61.882 61.882 61.674 0.208 RESID 21 (T): CB 65.397 65.397 69.951 -4.554 RESID 21 (T): H 7.514 7.514 7.599 -0.086 RESID 22 (N): N 126.624 126.624 118.429 8.195 RESID 22 (N): HA 4.769 4.769 4.848 -0.079 RESID 22 (N): C 172.032 172.032 175.758 -3.726 RESID 22 (N): CA 47.706 47.706 52.051 -4.345 RESID 22 (N): CB 37.373 37.373 39.977 -2.604 RESID 22 (N): H 8.031 8.031 8.162 -0.131 RESID 23 (E): N 118.056 118.056 120.717 -2.661 RESID 23 (E): HA 3.567 3.567 3.781 -0.214 RESID 23 (E): CA 58.784 58.784 60.399 -1.615 RESID 23 (E): CB 25.862 25.862 29.378 -3.516 RESID 23 (E): H 10.151 10.151 8.831 1.320 RESID 24 (K): N 118.897 118.897 117.341 1.556 RESID 24 (K): HA 4.005 4.005 4.223 -0.218 RESID 24 (K): C 176.843 176.843 178.226 -1.383 RESID 24 (K): CA 55.731 55.731 58.731 -3.000 RESID 24 (K): CB 29.371 29.371 31.986 -2.615 RESID 24 (K): H 7.839 7.839 8.199 -0.360 RESID 25 (A): N 123.210 123.210 121.270 1.940 RESID 25 (A): HA 4.169 4.169 4.265 -0.096 RESID 25 (A): C 178.048 178.048 179.354 -1.306 RESID 25 (A): CA 51.868 51.868 54.224 -2.356 RESID 25 (A): CB 16.139 16.139 18.663 -2.524 RESID 25 (A): H 7.827 7.827 8.008 -0.181 RESID 26 (L): N 116.466 116.466 119.254 -2.788 RESID 26 (L): HA 4.024 4.024 3.990 0.034 RESID 26 (L): C 176.375 176.375 178.816 -2.441 RESID 26 (L): CA 54.958 54.958 57.109 -2.151 RESID 26 (L): CB 39.701 39.701 40.817 -1.116 RESID 26 (L): H 7.652 7.652 7.719 -0.067 RESID 27 (E): N 119.789 119.789 118.969 0.820 RESID 27 (E): HA 3.591 3.591 3.857 -0.266 RESID 27 (E): C 176.206 176.206 178.950 -2.744 RESID 27 (E): CA 57.072 57.072 59.748 -2.675 RESID 27 (E): CB 27.067 27.067 29.136 -2.069 RESID 27 (E): H 8.480 8.480 8.094 0.386 RESID 28 (A): N 120.599 120.599 121.513 -0.914 RESID 28 (A): HA 4.039 4.039 4.169 -0.130 RESID 28 (A): C 177.506 177.506 178.704 -1.198 RESID 28 (A): CA 51.907 51.907 54.529 -2.622 RESID 28 (A): CB 15.407 15.407 18.435 -3.028 RESID 28 (A): H 7.837 7.837 7.569 0.268 RESID 29 (V): N 115.536 115.536 117.722 -2.186 RESID 29 (V): HA 3.826 3.826 3.695 0.131 RESID 29 (V): C 174.998 174.998 176.688 -1.690 RESID 29 (V): CA 61.999 61.999 65.857 -3.858 RESID 29 (V): CB 29.878 29.878 31.848 -1.970 RESID 29 (V): H 7.626 7.626 7.228 0.398 RESID 30 (F): N 115.465 115.465 115.558 -0.093 RESID 30 (F): HA 4.482 4.482 5.205 -0.723 RESID 30 (F): C 174.725 174.725 178.011 -3.286 RESID 30 (F): CA 59.628 59.628 58.421 1.207 RESID 30 (F): CB 35.394 35.394 40.183 -4.789 RESID 30 (F): H 8.514 8.514 8.386 0.128 RESID 31 (G): N 108.299 108.299 109.544 -1.245 RESID 31 (G): C 172.455 172.455 175.465 -3.010 RESID 31 (G): CA 43.505 43.505 47.580 -4.075 RESID 31 (G): H 8.294 8.294 8.615 -0.321 RESID 32 (K): N 117.309 117.309 120.450 -3.141 RESID 32 (K): HA 3.926 3.926 4.032 -0.105 RESID 32 (K): C 174.779 174.779 177.190 -2.411 RESID 32 (K): CA 54.700 54.700 58.230 -3.530 RESID 32 (K): CB 28.935 28.935 31.204 -2.269 RESID 32 (K): H 6.846 6.846 8.232 -1.386 RESID 33 (Y): N 115.635 115.635 118.477 -2.842 RESID 33 (Y): HA 4.117 4.117 4.470 -0.353 RESID 33 (Y): C 171.935 171.935 175.621 -3.686 RESID 33 (Y): CA 56.609 56.609 59.740 -3.131 RESID 33 (Y): CB 35.735 35.735 39.393 -3.658 RESID 33 (Y): H 7.593 7.593 7.794 -0.201 RESID 34 (G): N 104.503 104.503 104.472 0.031 RESID 34 (G): C 168.962 168.962 173.466 -4.504 RESID 34 (G): CA 41.563 41.563 45.112 -3.550 RESID 34 (G): H 7.253 7.253 7.681 -0.428 RESID 35 (R): N 116.679 116.679 117.442 -0.763 RESID 35 (R): HA 4.115 4.115 3.943 0.172 RESID 35 (R): C 174.272 174.272 174.061 0.211 RESID 35 (R): CA 54.785 54.785 57.200 -2.415 RESID 35 (R): CB 27.958 27.958 30.710 -2.752 RESID 35 (R): H 8.196 8.196 8.500 -0.304 RESID 36 (I): N 128.885 128.885 120.570 8.315 RESID 36 (I): HA 3.827 3.827 4.292 -0.465 RESID 36 (I): C 173.725 173.725 176.465 -2.740 RESID 36 (I): CA 57.740 57.740 60.461 -2.721 RESID 36 (I): CB 37.006 37.006 39.582 -2.576 RESID 36 (I): H 8.760 8.760 8.370 0.390 RESID 37 (V): N 122.612 122.612 120.276 2.336 RESID 37 (V): HA 4.083 4.083 4.339 -0.256 RESID 37 (V): C 172.917 172.917 175.442 -2.525 RESID 37 (V): CA 59.346 59.346 61.761 -2.416 RESID 37 (V): CB 30.375 30.375 32.850 -2.475 RESID 37 (V): H 8.751 8.751 8.288 0.463 RESID 38 (E): N 118.683 118.683 120.596 -1.913 RESID 38 (E): HA 4.368 4.368 4.418 -0.050 RESID 38 (E): C 170.647 170.647 173.804 -3.157 RESID 38 (E): CA 53.636 53.636 56.395 -2.759 RESID 38 (E): CB 31.112 31.112 32.348 -1.236 RESID 38 (E): H 7.075 7.075 7.760 -0.685 RESID 39 (V): N 125.880 125.880 125.506 0.374 RESID 39 (V): HA 4.319 4.319 3.955 0.364 RESID 39 (V): C 170.693 170.693 174.371 -3.678 RESID 39 (V): CA 59.056 59.056 60.829 -1.773 RESID 39 (V): CB 31.077 31.077 33.886 -2.809 RESID 39 (V): H 8.509 8.509 8.393 0.116 RESID 40 (L): N 129.331 129.331 127.029 2.302 RESID 40 (L): HA 4.675 4.675 4.623 0.052 RESID 40 (L): C 171.627 171.627 174.853 -3.226 RESID 40 (L): CA 50.744 50.744 53.346 -2.602 RESID 40 (L): CB 42.066 42.066 43.171 -1.105 RESID 40 (L): H 8.928 8.928 8.550 0.378 RESID 41 (L): N 128.574 128.574 126.823 1.751 RESID 41 (L): HA 4.340 4.340 4.770 -0.430 RESID 41 (L): C 172.935 172.935 175.375 -2.440 RESID 41 (L): CA 50.876 50.876 54.540 -3.664 RESID 41 (L): CB 41.547 41.547 43.724 -2.177 RESID 41 (L): H 9.023 9.023 8.873 0.150 RESID 42 (M): N 125.617 125.617 118.574 7.043 RESID 42 (M): HA 4.357 4.357 4.819 -0.462 RESID 42 (M): C 172.606 172.606 173.973 -1.367 RESID 42 (M): CA 51.857 51.857 54.565 -2.708 RESID 42 (M): CB 27.700 27.700 35.948 -8.248 RESID 42 (M): H 7.988 7.988 8.476 -0.488 RESID 43 (K): N 121.956 121.956 121.023 0.933 RESID 43 (K): HA 4.759 4.759 4.484 0.275 RESID 43 (K): C 173.591 173.591 175.013 -1.422 RESID 43 (K): CA 51.608 51.608 54.785 -3.178 RESID 43 (K): CB 33.447 33.447 35.692 -2.245 RESID 43 (K): H 8.289 8.289 8.379 -0.090 RESID 44 (D): N 123.608 123.608 121.010 2.598 RESID 44 (D): HA 4.471 4.471 4.706 -0.235 RESID 44 (D): C 174.790 174.790 176.378 -1.588 RESID 44 (D): CA 51.279 51.279 54.058 -2.779 RESID 44 (D): CB 40.177 40.177 42.328 -2.151 RESID 44 (D): H 8.693 8.693 8.836 -0.143 RESID 45 (R): N 126.884 126.884 118.041 8.843 RESID 45 (R): HA 3.976 3.976 4.524 -0.548 RESID 45 (R): C 174.578 174.578 176.993 -2.415 RESID 45 (R): CA 55.637 55.637 56.411 -0.774 RESID 45 (R): CB 27.544 27.544 30.356 -2.812 RESID 45 (R): H 8.875 8.875 8.533 0.342 RESID 46 (E): N 117.313 117.313 122.983 -5.670 RESID 46 (E): HA 4.182 4.182 4.140 0.042 RESID 46 (E): C 175.625 175.625 177.395 -1.770 RESID 46 (E): CA 55.628 55.628 58.791 -3.163 RESID 46 (E): CB 27.597 27.597 30.375 -2.778 RESID 46 (E): H 8.561 8.561 8.583 -0.022 RESID 47 (T): N 107.019 107.019 110.279 -3.260 RESID 47 (T): HA 4.277 4.277 4.419 -0.142 RESID 47 (T): C 173.242 173.242 173.263 -0.021 RESID 47 (T): CA 58.709 58.709 62.338 -3.629 RESID 47 (T): CB 67.971 67.971 68.854 -0.883 RESID 47 (T): H 8.053 8.053 7.806 0.247 RESID 48 (N): N 117.468 117.468 115.747 1.721 RESID 48 (N): HA 4.335 4.335 4.259 0.076 RESID 48 (N): C 171.106 171.106 174.195 -3.089 RESID 48 (N): CA 52.130 52.130 54.479 -2.349 RESID 48 (N): CB 35.645 35.645 37.596 -1.951 RESID 48 (N): H 8.230 8.230 8.459 -0.229 RESID 49 (K): N 117.523 117.523 118.478 -0.955 RESID 49 (K): HA 4.296 4.296 4.027 0.269 RESID 49 (K): C 173.910 173.910 177.377 -3.467 RESID 49 (K): CA 52.763 52.763 57.219 -4.456 RESID 49 (K): CB 31.039 31.039 32.929 -1.890 RESID 49 (K): H 7.517 7.517 7.792 -0.275 RESID 50 (S): N 115.960 115.960 117.200 -1.240 RESID 50 (S): HA 4.197 4.197 4.254 -0.057 RESID 50 (S): C 173.417 173.417 175.073 -1.656 RESID 50 (S): CA 55.614 55.614 59.447 -3.833 RESID 50 (S): CB 61.524 61.524 63.424 -1.900 RESID 50 (S): H 8.705 8.705 8.342 0.363 RESID 51 (R): N 124.058 124.058 122.269 1.789 RESID 51 (R): HA 4.308 4.308 4.466 -0.158 RESID 51 (R): C 174.657 174.657 177.192 -2.535 RESID 51 (R): CA 53.393 53.393 54.670 -1.278 RESID 51 (R): CB 28.779 28.779 30.981 -2.202 RESID 51 (R): H 9.023 9.023 7.508 1.515 RESID 52 (G): N 106.703 106.703 109.615 -2.912 RESID 52 (G): C 168.863 168.863 173.055 -4.192 RESID 52 (G): CA 42.919 42.919 44.698 -1.779 RESID 52 (G): H 9.129 9.129 8.857 0.272 RESID 53 (F): N 112.307 112.307 114.605 -2.298 RESID 53 (F): HA 5.243 5.243 4.980 0.263 RESID 53 (F): C 169.552 169.552 172.514 -2.962 RESID 53 (F): CA 52.095 52.095 55.993 -3.898 RESID 53 (F): CB 38.914 38.914 40.864 -1.950 RESID 53 (F): H 6.845 6.845 7.334 -0.489 RESID 54 (A): N 120.987 120.987 120.495 0.492 RESID 54 (A): HA 4.894 4.894 4.557 0.337 RESID 54 (A): C 171.062 171.062 174.149 -3.087 RESID 54 (A): CA 47.049 47.049 51.760 -4.710 RESID 54 (A): CB 22.826 22.826 22.368 0.458 RESID 54 (A): H 8.970 8.970 8.032 0.938 RESID 55 (F): N 114.157 114.157 118.964 -4.807 RESID 55 (F): HA 5.768 5.768 4.933 0.835 RESID 55 (F): C 173.605 173.605 173.114 0.491 RESID 55 (F): CA 53.080 53.080 55.873 -2.792 RESID 55 (F): CB 40.029 40.029 42.855 -2.825 RESID 55 (F): H 8.837 8.837 8.620 0.217 RESID 56 (V): N 123.812 123.812 125.872 -2.060 RESID 56 (V): HA 4.474 4.474 3.927 0.547 RESID 56 (V): C 171.401 171.401 174.196 -2.795 RESID 56 (V): CA 57.848 57.848 60.704 -2.856 RESID 56 (V): CB 32.527 32.527 36.040 -3.513 RESID 56 (V): H 8.558 8.558 8.371 0.187 RESID 57 (T): N 123.000 123.000 118.659 4.341 RESID 57 (T): HA 4.974 4.974 5.208 -0.234 RESID 57 (T): C 171.340 171.340 173.249 -1.909 RESID 57 (T): CA 58.659 58.659 60.161 -1.502 RESID 57 (T): CB 66.662 66.662 71.280 -4.618 RESID 57 (T): H 8.808 8.808 7.997 0.811 RESID 58 (F): N 128.385 128.385 118.793 9.592 RESID 58 (F): HA 4.683 4.683 4.975 -0.292 RESID 58 (F): C 172.367 172.367 175.846 -3.479 RESID 58 (F): CA 55.449 55.449 56.649 -1.200 RESID 58 (F): CB 37.909 37.909 42.411 -4.502 RESID 58 (F): H 8.835 8.835 8.120 0.715 RESID 59 (E): N 121.627 121.627 121.071 0.556 RESID 59 (E): HA 3.766 3.766 4.023 -0.257 RESID 59 (E): C 173.666 173.666 175.757 -2.091 RESID 59 (E): CA 56.293 56.293 59.208 -2.915 RESID 59 (E): CB 27.787 27.787 30.580 -2.793 RESID 59 (E): H 8.067 8.067 8.437 -0.370 RESID 60 (S): N 112.302 112.302 110.406 1.896 RESID 60 (S): HA 5.163 5.163 4.971 0.192 RESID 60 (S): CA 50.137 50.137 54.272 -4.135 RESID 60 (S): CB 61.350 61.350 64.791 -3.441 RESID 60 (S): H 9.333 9.333 7.908 1.425 RESID 61 (P): HA 3.998 3.998 4.641 -0.643 RESID 61 (P): CA 61.850 61.850 64.719 -2.869 RESID 61 (P): CB 29.391 29.391 32.116 -2.725 RESID 62 (A): N 121.088 121.088 120.129 0.959 RESID 62 (A): HA 3.932 3.932 4.109 -0.177 RESID 62 (A): C 176.826 176.826 178.725 -1.899 RESID 62 (A): CA 52.266 52.266 54.586 -2.320 RESID 62 (A): CB 15.618 15.618 18.698 -3.080 RESID 62 (A): H 7.821 7.821 7.766 0.055 RESID 63 (D): N 120.099 120.099 118.604 1.495 RESID 63 (D): HA 4.092 4.092 4.518 -0.426 RESID 63 (D): C 174.505 174.505 177.303 -2.798 RESID 63 (D): CA 53.809 53.809 56.439 -2.630 RESID 63 (D): CB 37.374 37.374 41.111 -3.737 RESID 63 (D): H 6.960 6.960 7.620 -0.660 RESID 64 (A): N 119.533 119.533 122.895 -3.362 RESID 64 (A): HA 3.141 3.141 3.377 -0.236 RESID 64 (A): C 176.037 176.037 178.508 -2.471 RESID 64 (A): CA 51.399 51.399 54.855 -3.456 RESID 64 (A): CB 15.565 15.565 18.822 -3.257 RESID 64 (A): H 6.771 6.771 7.880 -1.109 RESID 65 (K): N 117.395 117.395 117.011 0.384 RESID 65 (K): HA 3.727 3.727 3.962 -0.235 RESID 65 (K): C 176.716 176.716 178.791 -2.075 RESID 65 (K): CA 56.684 56.684 58.927 -2.243 RESID 65 (K): CB 29.183 29.183 31.924 -2.741 RESID 65 (K): H 7.478 7.478 7.991 -0.513 RESID 66 (D): N 120.839 120.839 120.620 0.219 RESID 66 (D): HA 4.183 4.183 4.421 -0.238 RESID 66 (D): C 175.111 175.111 177.843 -2.732 RESID 66 (D): CA 54.430 54.430 57.205 -2.775 RESID 66 (D): CB 37.720 37.720 40.410 -2.690 RESID 66 (D): H 7.403 7.403 7.782 -0.379 RESID 67 (A): N 122.056 122.056 119.950 2.106 RESID 67 (A): HA 2.160 2.160 3.643 -1.483 RESID 67 (A): C 176.448 176.448 177.420 -0.972 RESID 67 (A): CA 51.299 51.299 53.340 -2.041 RESID 67 (A): CB 17.253 17.253 17.921 -0.668 RESID 67 (A): H 7.737 7.737 7.129 0.608 RESID 68 (A): N 118.624 118.624 118.567 0.057 RESID 68 (A): HA 3.699 3.699 4.560 -0.861 RESID 68 (A): C 176.619 176.619 178.008 -1.389 RESID 68 (A): CA 52.280 52.280 51.711 0.569 RESID 68 (A): CB 14.849 14.849 19.609 -4.760 RESID 68 (A): H 8.108 8.108 7.237 0.871 RESID 69 (R): N 116.265 116.265 117.031 -0.766 RESID 69 (R): HA 3.932 3.932 4.460 -0.528 RESID 69 (R): C 175.857 175.857 175.997 -0.140 RESID 69 (R): CA 55.734 55.734 56.288 -0.554 RESID 69 (R): CB 27.249 27.249 30.919 -3.670 RESID 69 (R): H 7.599 7.599 7.770 -0.171 RESID 70 (D): N 116.202 116.202 118.380 -2.178 RESID 70 (D): HA 4.555 4.555 4.586 -0.031 RESID 70 (D): C 174.867 174.867 177.212 -2.345 RESID 70 (D): CA 53.314 53.314 54.854 -1.540 RESID 70 (D): CB 39.839 39.839 41.631 -1.792 RESID 70 (D): H 7.657 7.657 7.894 -0.237 RESID 71 (M): N 111.561 111.561 119.046 -7.485 RESID 71 (M): HA 4.742 4.742 4.272 0.470 RESID 71 (M): C 175.174 175.174 175.142 0.032 RESID 71 (M): CA 50.378 50.378 56.954 -6.576 RESID 71 (M): CB 29.047 29.047 32.697 -3.650 RESID 71 (M): H 8.069 8.069 7.912 0.157 RESID 72 (N): N 116.196 116.196 117.108 -0.912 RESID 72 (N): HA 4.281 4.281 4.644 -0.363 RESID 72 (N): C 173.812 173.812 175.445 -1.633 RESID 72 (N): CA 53.826 53.826 53.881 -0.055 RESID 72 (N): CB 35.885 35.885 38.430 -2.545 RESID 72 (N): H 7.442 7.442 7.726 -0.284 RESID 73 (G): N 116.956 116.956 109.072 7.884 RESID 73 (G): C 171.629 171.629 173.830 -2.201 RESID 73 (G): CA 43.091 43.091 45.881 -2.790 RESID 73 (G): H 8.884 8.884 8.684 0.200 RESID 74 (K): N 120.829 120.829 119.820 1.009 RESID 74 (K): HA 4.240 4.240 4.764 -0.524 RESID 74 (K): C 172.132 172.132 175.049 -2.917 RESID 74 (K): CA 52.333 52.333 53.938 -1.605 RESID 74 (K): CB 30.131 30.131 34.842 -4.711 RESID 74 (K): H 7.797 7.797 7.793 0.004 RESID 75 (S): N 112.883 112.883 116.107 -3.224 RESID 75 (S): HA 4.940 4.940 5.339 -0.399 RESID 75 (S): C 171.838 171.838 174.091 -2.253 RESID 75 (S): CA 54.722 54.722 58.486 -3.764 RESID 75 (S): CB 61.242 61.242 64.552 -3.310 RESID 75 (S): H 8.037 8.037 8.350 -0.313 RESID 76 (L): N 127.669 127.669 123.367 4.302 RESID 76 (L): HA 4.436 4.436 4.636 -0.200 RESID 76 (L): C 173.849 173.849 175.918 -2.069 RESID 76 (L): CA 51.775 51.775 55.486 -3.711 RESID 76 (L): CB 41.886 41.886 45.115 -3.229 RESID 76 (L): H 8.988 8.988 8.856 0.132 RESID 77 (D): N 129.054 129.054 124.497 4.557 RESID 77 (D): HA 4.174 4.174 4.335 -0.161 RESID 77 (D): C 173.415 173.415 176.021 -2.606 RESID 77 (D): CA 52.876 52.876 55.261 -2.385 RESID 77 (D): CB 36.413 36.413 39.535 -3.123 RESID 77 (D): H 9.523 9.523 9.101 0.422 RESID 78 (G): N 101.915 101.915 101.848 0.067 RESID 78 (G): C 170.989 170.989 174.607 -3.618 RESID 78 (G): CA 42.769 42.769 45.253 -2.484 RESID 78 (G): H 8.396 8.396 8.579 -0.183 RESID 79 (K): N 119.791 119.791 120.525 -0.734 RESID 79 (K): HA 4.546 4.546 4.774 -0.228 RESID 79 (K): C 171.513 171.513 174.782 -3.269 RESID 79 (K): CA 50.277 50.277 53.791 -3.514 RESID 79 (K): CB 31.955 31.955 34.546 -2.591 RESID 79 (K): H 7.269 7.269 7.783 -0.514 RESID 80 (A): N 125.002 125.002 124.073 0.929 RESID 80 (A): HA 4.365 4.365 5.057 -0.692 RESID 80 (A): C 175.007 175.007 176.371 -1.364 RESID 80 (A): CA 48.381 48.381 50.789 -2.408 RESID 80 (A): CB 15.215 15.215 18.991 -3.776 RESID 80 (A): H 8.235 8.235 8.673 -0.438 RESID 81 (I): N 119.947 119.947 119.791 0.156 RESID 81 (I): HA 4.614 4.614 5.221 -0.607 RESID 81 (I): C 172.389 172.389 174.889 -2.500 RESID 81 (I): CA 57.921 57.921 59.620 -1.700 RESID 81 (I): CB 37.547 37.547 40.499 -2.952 RESID 81 (I): H 8.204 8.204 8.754 -0.550 RESID 82 (K): N 123.700 123.700 122.505 1.195 RESID 82 (K): HA 4.846 4.846 4.796 0.050 RESID 82 (K): C 172.571 172.571 174.770 -2.199 RESID 82 (K): CA 51.341 51.341 55.180 -3.839 RESID 82 (K): CB 31.948 31.948 36.674 -4.726 RESID 82 (K): H 8.460 8.460 8.686 -0.226 RESID 83 (V): N 123.707 123.707 121.062 2.645 RESID 83 (V): HA 5.068 5.068 5.173 -0.105 RESID 83 (V): C 171.831 171.831 175.462 -3.631 RESID 83 (V): CA 57.954 57.954 60.551 -2.597 RESID 83 (V): CB 31.979 31.979 35.453 -3.474 RESID 83 (V): H 8.653 8.653 8.501 0.152 RESID 84 (E): N 123.150 123.150 122.984 0.166 RESID 84 (E): HA 4.684 4.684 4.753 -0.069 RESID 84 (E): C 172.141 172.141 174.729 -2.588 RESID 84 (E): CA 51.305 51.305 54.119 -2.814 RESID 84 (E): CB 31.690 31.690 33.043 -1.353 RESID 84 (E): H 8.977 8.977 8.927 0.050 RESID 85 (Q): N 121.740 121.740 119.634 2.106 RESID 85 (Q): HA 4.249 4.249 4.403 -0.154 RESID 85 (Q): C 173.263 173.263 176.251 -2.988 RESID 85 (Q): CA 54.257 54.257 55.117 -0.860 RESID 85 (Q): CB 26.519 26.519 27.821 -1.302 RESID 85 (Q): H 8.835 8.835 8.701 0.134 RESID 86 (A): N 127.885 127.885 131.484 -3.599 RESID 86 (A): HA 4.434 4.434 4.297 0.137 RESID 86 (A): C 174.487 174.487 176.419 -1.932 RESID 86 (A): CA 50.016 50.016 51.984 -1.968 RESID 86 (A): CB 16.340 16.340 17.754 -1.414 RESID 86 (A): H 8.608 8.608 8.741 -0.133 RESID 87 (T): N 113.372 113.372 114.718 -1.346 RESID 87 (T): HA 4.339 4.339 4.505 -0.166 RESID 87 (T): C 171.331 171.331 172.547 -1.216 RESID 87 (T): CA 58.219 58.219 61.412 -3.193 RESID 87 (T): CB 67.397 67.397 70.250 -2.853 RESID 87 (T): H 8.271 8.271 7.526 0.745 RESID 88 (K): N 123.502 123.502 121.377 2.125 RESID 88 (K): HA 4.473 4.473 4.813 -0.340 RESID 88 (K): CA 51.611 51.611 53.402 -1.791 RESID 88 (K): CB 29.867 29.867 32.584 -2.717 RESID 88 (K): H 8.203 8.203 8.086 0.117 RESID 89 (P): HA 4.194 4.194 4.371 -0.177 RESID 89 (P): C 173.726 173.726 177.132 -3.406 RESID 89 (P): CA 60.070 60.070 63.788 -3.718 RESID 89 (P): CB 29.315 29.315 32.131 -2.816 RESID 90 (S): N 115.260 115.260 112.790 2.470 RESID 90 (S): HA 4.229 4.229 4.630 -0.401 RESID 90 (S): C 171.123 171.123 172.779 -1.656 RESID 90 (S): CA 55.017 55.017 57.438 -2.421 RESID 90 (S): CB 60.977 60.977 64.931 -3.954 RESID 90 (S): H 7.991 7.991 7.795 0.196 RESID 91 (F): N 121.128 121.128 122.257 -1.129 RESID 91 (F): HA 4.527 4.527 4.664 -0.137 RESID 91 (F): C 171.798 171.798 174.403 -2.605 RESID 91 (F): CA 54.467 54.467 58.136 -3.669 RESID 91 (F): CB 37.008 37.008 39.841 -2.833 RESID 91 (F): H 8.004 8.004 8.776 -0.772 N HA C CA CB H RESID 3 (M): -0.943 -0.284 -1.558 -2.603 -5.101 0.052 RESID 4 (V): -2.373 -0.399 -2.136 -3.737 -2.561 -0.442 RESID 5 (E): 2.838 -0.315 -3.835 -2.872 -3.044 -0.096 RESID 6 (A): -0.150 -0.282 -1.965 -2.857 -0.846 0.307 RESID 7 (D): -1.106 -0.284 -1.378 -3.068 -4.335 0.250 RESID 8 (R): -3.318 -0.553 ----- -0.010 -3.945 -0.366 RESID 9 (P): ----- -0.275 -1.977 -1.876 -1.347 ----- RESID 10 (G): -1.941 ----- -3.870 -2.626 ----- 0.453 RESID 11 (K): 1.264 0.168 -3.449 -3.365 -1.365 0.038 RESID 12 (L): 2.450 0.110 -2.594 -3.155 -4.168 1.213 RESID 13 (F): 1.951 -0.258 -3.053 -3.052 -4.327 0.950 RESID 14 (I): 1.629 -0.535 -4.011 -3.704 -5.027 0.407 RESID 15 (G): 0.378 ----- -3.226 -3.364 ----- 0.573 RESID 16 (G): -0.223 ----- -2.275 -2.492 ----- -0.461 RESID 17 (L): -3.685 -0.246 -0.903 -3.335 -2.183 0.214 RESID 18 (N): 3.389 -0.195 -0.167 -3.459 -4.008 0.862 RESID 19 (T): 15.091 -0.733 -2.354 -0.552 -4.072 0.527 RESID 20 (E): -3.480 -0.429 -0.828 -2.210 -2.281 0.397 RESID 21 (T): 3.006 -0.677 -0.707 0.208 -4.554 -0.086 RESID 22 (N): 8.195 -0.079 -3.726 -4.345 -2.604 -0.131 RESID 23 (E): -2.661 -0.214 ----- -1.615 -3.516 1.320 RESID 24 (K): 1.556 -0.218 -1.383 -3.000 -2.615 -0.360 RESID 25 (A): 1.940 -0.096 -1.306 -2.356 -2.524 -0.181 RESID 26 (L): -2.788 0.034 -2.441 -2.151 -1.116 -0.067 RESID 27 (E): 0.820 -0.266 -2.744 -2.675 -2.069 0.386 RESID 28 (A): -0.914 -0.130 -1.198 -2.622 -3.028 0.268 RESID 29 (V): -2.186 0.131 -1.690 -3.858 -1.970 0.398 RESID 30 (F): -0.093 -0.723 -3.286 1.207 -4.789 0.128 RESID 31 (G): -1.245 ----- -3.010 -4.075 ----- -0.321 RESID 32 (K): -3.141 -0.105 -2.411 -3.530 -2.269 -1.386 RESID 33 (Y): -2.842 -0.353 -3.686 -3.131 -3.658 -0.201 RESID 34 (G): 0.031 ----- -4.504 -3.550 ----- -0.428 RESID 35 (R): -0.763 0.172 0.211 -2.415 -2.752 -0.304 RESID 36 (I): 8.315 -0.465 -2.740 -2.721 -2.576 0.390 RESID 37 (V): 2.336 -0.256 -2.525 -2.416 -2.475 0.463 RESID 38 (E): -1.913 -0.050 -3.157 -2.759 -1.236 -0.685 RESID 39 (V): 0.374 0.364 -3.678 -1.773 -2.809 0.116 RESID 40 (L): 2.302 0.052 -3.226 -2.602 -1.105 0.378 RESID 41 (L): 1.751 -0.430 -2.440 -3.664 -2.177 0.150 RESID 42 (M): 7.043 -0.462 -1.367 -2.708 -8.248 -0.488 RESID 43 (K): 0.933 0.275 -1.422 -3.178 -2.245 -0.090 RESID 44 (D): 2.598 -0.235 -1.588 -2.779 -2.151 -0.143 RESID 45 (R): 8.843 -0.548 -2.415 -0.774 -2.812 0.342 RESID 46 (E): -5.670 0.042 -1.770 -3.163 -2.778 -0.022 RESID 47 (T): -3.260 -0.142 -0.021 -3.629 -0.883 0.247 RESID 48 (N): 1.721 0.076 -3.089 -2.349 -1.951 -0.229 RESID 49 (K): -0.955 0.269 -3.467 -4.456 -1.890 -0.275 RESID 50 (S): -1.240 -0.057 -1.656 -3.833 -1.900 0.363 RESID 51 (R): 1.789 -0.158 -2.535 -1.278 -2.202 1.515 RESID 52 (G): -2.912 ----- -4.192 -1.779 ----- 0.272 RESID 53 (F): -2.298 0.263 -2.962 -3.898 -1.950 -0.489 RESID 54 (A): 0.492 0.337 -3.087 -4.710 0.458 0.938 RESID 55 (F): -4.807 0.835 0.491 -2.792 -2.825 0.217 RESID 56 (V): -2.060 0.547 -2.795 -2.856 -3.513 0.187 RESID 57 (T): 4.341 -0.234 -1.909 -1.502 -4.618 0.811 RESID 58 (F): 9.592 -0.292 -3.479 -1.200 -4.502 0.715 RESID 59 (E): 0.556 -0.257 -2.091 -2.915 -2.793 -0.370 RESID 60 (S): 1.896 0.192 ----- -4.135 -3.441 1.425 RESID 61 (P): ----- -0.643 ----- -2.869 -2.725 ----- RESID 62 (A): 0.959 -0.177 -1.899 -2.320 -3.080 0.055 RESID 63 (D): 1.495 -0.426 -2.798 -2.630 -3.737 -0.660 RESID 64 (A): -3.362 -0.236 -2.471 -3.456 -3.257 -1.109 RESID 65 (K): 0.384 -0.235 -2.075 -2.243 -2.741 -0.513 RESID 66 (D): 0.219 -0.238 -2.732 -2.775 -2.690 -0.379 RESID 67 (A): 2.106 -1.483 -0.972 -2.041 -0.668 0.608 RESID 68 (A): 0.057 -0.861 -1.389 0.569 -4.760 0.871 RESID 69 (R): -0.766 -0.528 -0.140 -0.554 -3.670 -0.171 RESID 70 (D): -2.178 -0.031 -2.345 -1.540 -1.792 -0.237 RESID 71 (M): -7.485 0.470 0.032 -6.576 -3.650 0.157 RESID 72 (N): -0.912 -0.363 -1.633 -0.055 -2.545 -0.284 RESID 73 (G): 7.884 ----- -2.201 -2.790 ----- 0.200 RESID 74 (K): 1.009 -0.524 -2.917 -1.605 -4.711 0.004 RESID 75 (S): -3.224 -0.399 -2.253 -3.764 -3.310 -0.313 RESID 76 (L): 4.302 -0.200 -2.069 -3.711 -3.229 0.132 RESID 77 (D): 4.557 -0.161 -2.606 -2.385 -3.123 0.422 RESID 78 (G): 0.067 ----- -3.618 -2.484 ----- -0.183 RESID 79 (K): -0.734 -0.228 -3.269 -3.514 -2.591 -0.514 RESID 80 (A): 0.929 -0.692 -1.364 -2.408 -3.776 -0.438 RESID 81 (I): 0.156 -0.607 -2.500 -1.700 -2.952 -0.550 RESID 82 (K): 1.195 0.050 -2.199 -3.839 -4.726 -0.226 RESID 83 (V): 2.645 -0.105 -3.631 -2.597 -3.474 0.152 RESID 84 (E): 0.166 -0.069 -2.588 -2.814 -1.353 0.050 RESID 85 (Q): 2.106 -0.154 -2.988 -0.860 -1.302 0.134 RESID 86 (A): -3.599 0.137 -1.932 -1.968 -1.414 -0.133 RESID 87 (T): -1.346 -0.166 -1.216 -3.193 -2.853 0.745 RESID 88 (K): 2.125 -0.340 ----- -1.791 -2.717 0.117 RESID 89 (P): ----- -0.177 -3.406 -3.718 -2.816 ----- RESID 90 (S): 2.470 -0.401 -1.656 -2.421 -3.954 0.196 RESID 91 (F): -1.129 -0.137 -2.605 -3.669 -2.833 -0.772 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 86 Average Difference: -0.588 +/- 3.545 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 82 Average Difference: 0.205 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 2.520 ppm Count: 85 Average Difference: 2.287 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 2.899 ppm Count: 90 Average Difference: 2.638 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 3.181 ppm Count: 82 Average Difference: 2.914 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 86 Average Difference: -0.081 +/- 0.527 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.385 0.211 RESID 2 (H): C 171.930 171.930 174.454 -2.524 RESID 2 (H): CA 52.879 52.879 57.823 -4.944 RESID 2 (H): CB 27.693 27.693 28.797 -1.104 RESID 3 (M): N 122.778 122.778 118.414 4.364 RESID 3 (M): HA 4.365 4.365 4.613 -0.248 RESID 3 (M): C 173.051 173.051 175.940 -2.889 RESID 3 (M): CA 52.457 52.457 54.700 -2.243 RESID 3 (M): CB 30.267 30.267 34.726 -4.459 RESID 3 (M): H 8.407 8.407 7.688 0.719 RESID 4 (V): N 121.985 121.985 120.603 1.382 RESID 4 (V): HA 3.992 3.992 4.357 -0.365 RESID 4 (V): C 173.161 173.161 175.363 -2.202 RESID 4 (V): CA 59.189 59.189 62.093 -2.904 RESID 4 (V): CB 30.313 30.313 32.550 -2.237 RESID 4 (V): H 8.170 8.170 8.357 -0.187 RESID 5 (E): N 124.990 124.990 122.786 2.204 RESID 5 (E): HA 4.162 4.162 4.356 -0.194 RESID 5 (E): C 173.208 173.208 175.216 -2.008 RESID 5 (E): CA 53.271 53.271 55.913 -2.642 RESID 5 (E): CB 27.861 27.861 27.848 0.013 RESID 5 (E): H 8.469 8.469 8.582 -0.113 RESID 6 (A): N 124.750 124.750 128.470 -3.720 RESID 6 (A): HA 4.135 4.135 4.552 -0.417 RESID 6 (A): C 174.516 174.516 176.070 -1.554 RESID 6 (A): CA 49.571 49.571 52.218 -2.647 RESID 6 (A): CB 16.604 16.604 20.177 -3.573 RESID 6 (A): H 8.229 8.229 7.870 0.359 RESID 7 (D): N 119.477 119.477 121.777 -2.300 RESID 7 (D): HA 4.430 4.430 4.718 -0.288 RESID 7 (D): C 173.005 173.005 174.939 -1.934 RESID 7 (D): CA 51.032 51.032 54.046 -3.014 RESID 7 (D): CB 38.658 38.658 42.401 -3.743 RESID 7 (D): H 8.172 8.172 8.277 -0.105 RESID 8 (R): N 121.454 121.454 123.418 -1.964 RESID 8 (R): HA 4.103 4.103 4.841 -0.738 RESID 8 (R): CA 54.708 54.708 54.178 0.530 RESID 8 (R): CB 27.813 27.813 30.193 -2.380 RESID 8 (R): H 8.168 8.168 8.429 -0.261 RESID 9 (P): HA 4.413 4.413 4.552 -0.139 RESID 9 (P): C 174.662 174.662 176.573 -1.911 RESID 9 (P): CA 60.806 60.806 62.924 -2.118 RESID 9 (P): CB 29.471 29.471 30.928 -1.457 RESID 10 (G): N 108.287 108.287 107.626 0.661 RESID 10 (G): C 169.715 169.715 174.249 -4.534 RESID 10 (G): CA 42.529 42.529 45.717 -3.188 RESID 10 (G): H 8.769 8.769 8.107 0.662 RESID 11 (K): N 122.177 122.177 120.993 1.184 RESID 11 (K): HA 4.864 4.864 4.733 0.131 RESID 11 (K): C 172.419 172.419 175.978 -3.559 RESID 11 (K): CA 53.417 53.417 56.255 -2.838 RESID 11 (K): CB 32.058 32.058 32.106 -0.048 RESID 11 (K): H 7.753 7.753 7.432 0.321 RESID 12 (L): N 127.116 127.116 124.504 2.612 RESID 12 (L): HA 4.939 4.939 4.731 0.208 RESID 12 (L): C 173.185 173.185 176.407 -3.222 RESID 12 (L): CA 50.301 50.301 53.982 -3.681 RESID 12 (L): CB 42.075 42.075 44.904 -2.829 RESID 12 (L): H 9.465 9.465 8.185 1.280 RESID 13 (F): N 122.922 122.922 119.728 3.194 RESID 13 (F): HA 4.712 4.712 5.031 -0.319 RESID 13 (F): C 170.330 170.330 173.532 -3.202 RESID 13 (F): CA 54.041 54.041 56.950 -2.909 RESID 13 (F): CB 38.520 38.520 43.539 -5.019 RESID 13 (F): H 9.213 9.213 8.711 0.502 RESID 14 (I): N 128.128 128.128 122.302 5.826 RESID 14 (I): HA 4.815 4.815 5.267 -0.452 RESID 14 (I): C 171.441 171.441 175.147 -3.706 RESID 14 (I): CA 55.411 55.411 59.270 -3.859 RESID 14 (I): CB 36.448 36.448 42.788 -6.340 RESID 14 (I): H 8.304 8.304 7.444 0.860 RESID 15 (G): N 110.945 110.945 108.348 2.597 RESID 15 (G): C 170.863 170.863 174.072 -3.209 RESID 15 (G): CA 40.913 40.913 45.205 -4.292 RESID 15 (G): H 8.965 8.965 8.604 0.361 RESID 16 (G): N 107.025 107.025 107.867 -0.842 RESID 16 (G): C 172.134 172.134 174.931 -2.797 RESID 16 (G): CA 42.862 42.862 45.764 -2.902 RESID 16 (G): H 7.865 7.865 8.313 -0.448 RESID 17 (L): N 115.104 115.104 119.045 -3.941 RESID 17 (L): HA 3.912 3.912 4.191 -0.279 RESID 17 (L): C 176.024 176.024 177.175 -1.151 RESID 17 (L): CA 51.583 51.583 55.071 -3.488 RESID 17 (L): CB 40.169 40.169 42.273 -2.104 RESID 17 (L): H 7.521 7.521 7.601 -0.080 RESID 18 (N): N 120.666 120.666 117.948 2.718 RESID 18 (N): HA 4.386 4.386 4.766 -0.380 RESID 18 (N): C 176.199 176.199 176.169 0.030 RESID 18 (N): CA 50.302 50.302 53.068 -2.766 RESID 18 (N): CB 35.692 35.692 40.058 -4.366 RESID 18 (N): H 9.528 9.528 8.730 0.798 RESID 19 (T): N 123.230 123.230 112.360 10.870 RESID 19 (T): HA 3.699 3.699 4.300 -0.601 RESID 19 (T): C 172.195 172.195 175.596 -3.401 RESID 19 (T): CA 62.512 62.512 64.855 -2.343 RESID 19 (T): CB 65.438 65.438 69.094 -3.656 RESID 19 (T): H 8.809 8.809 8.398 0.411 RESID 20 (E): N 118.055 118.055 120.377 -2.322 RESID 20 (E): HA 4.176 4.176 4.419 -0.243 RESID 20 (E): C 174.826 174.826 176.070 -1.244 RESID 20 (E): CA 53.181 53.181 55.679 -2.498 RESID 20 (E): CB 27.076 27.076 28.993 -1.917 RESID 20 (E): H 8.703 8.703 8.675 0.028 RESID 21 (T): N 119.209 119.209 116.722 2.487 RESID 21 (T): HA 3.930 3.930 4.320 -0.390 RESID 21 (T): C 171.688 171.688 173.356 -1.668 RESID 21 (T): CA 61.882 61.882 63.315 -1.433 RESID 21 (T): CB 65.397 65.397 69.742 -4.345 RESID 21 (T): H 7.514 7.514 7.642 -0.128 RESID 22 (N): N 126.624 126.624 119.894 6.730 RESID 22 (N): HA 4.769 4.769 4.895 -0.126 RESID 22 (N): C 172.032 172.032 175.989 -3.957 RESID 22 (N): CA 47.706 47.706 52.344 -4.638 RESID 22 (N): CB 37.373 37.373 41.789 -4.416 RESID 22 (N): H 8.031 8.031 8.164 -0.133 RESID 23 (E): N 118.056 118.056 120.985 -2.929 RESID 23 (E): HA 3.567 3.567 3.774 -0.207 RESID 23 (E): CA 58.784 58.784 61.013 -2.229 RESID 23 (E): CB 25.862 25.862 29.459 -3.598 RESID 23 (E): H 10.151 10.151 9.015 1.136 RESID 24 (K): N 118.897 118.897 118.777 0.120 RESID 24 (K): HA 4.005 4.005 4.206 -0.201 RESID 24 (K): C 176.843 176.843 178.401 -1.558 RESID 24 (K): CA 55.731 55.731 58.652 -2.921 RESID 24 (K): CB 29.371 29.371 31.567 -2.196 RESID 24 (K): H 7.839 7.839 8.182 -0.343 RESID 25 (A): N 123.210 123.210 121.333 1.877 RESID 25 (A): HA 4.169 4.169 4.228 -0.059 RESID 25 (A): C 178.048 178.048 179.488 -1.440 RESID 25 (A): CA 51.868 51.868 54.588 -2.720 RESID 25 (A): CB 16.139 16.139 18.441 -2.302 RESID 25 (A): H 7.827 7.827 7.958 -0.131 RESID 26 (L): N 116.466 116.466 119.702 -3.236 RESID 26 (L): HA 4.024 4.024 4.025 -0.001 RESID 26 (L): C 176.375 176.375 179.197 -2.822 RESID 26 (L): CA 54.958 54.958 57.943 -2.985 RESID 26 (L): CB 39.701 39.701 40.982 -1.281 RESID 26 (L): H 7.652 7.652 7.819 -0.167 RESID 27 (E): N 119.789 119.789 118.996 0.793 RESID 27 (E): HA 3.591 3.591 3.915 -0.324 RESID 27 (E): C 176.206 176.206 178.636 -2.430 RESID 27 (E): CA 57.072 57.072 59.677 -2.605 RESID 27 (E): CB 27.067 27.067 29.236 -2.170 RESID 27 (E): H 8.480 8.480 8.535 -0.055 RESID 28 (A): N 120.599 120.599 120.853 -0.254 RESID 28 (A): HA 4.039 4.039 4.122 -0.083 RESID 28 (A): C 177.506 177.506 179.353 -1.847 RESID 28 (A): CA 51.907 51.907 54.483 -2.576 RESID 28 (A): CB 15.407 15.407 18.885 -3.478 RESID 28 (A): H 7.837 7.837 7.236 0.601 RESID 29 (V): N 115.536 115.536 118.194 -2.658 RESID 29 (V): HA 3.826 3.826 3.659 0.167 RESID 29 (V): C 174.998 174.998 177.811 -2.813 RESID 29 (V): CA 61.999 61.999 65.816 -3.817 RESID 29 (V): CB 29.878 29.878 31.618 -1.740 RESID 29 (V): H 7.626 7.626 8.022 -0.396 RESID 30 (F): N 115.465 115.465 115.093 0.372 RESID 30 (F): HA 4.482 4.482 5.063 -0.581 RESID 30 (F): C 174.725 174.725 177.495 -2.770 RESID 30 (F): CA 59.628 59.628 58.842 0.786 RESID 30 (F): CB 35.394 35.394 39.819 -4.425 RESID 30 (F): H 8.514 8.514 8.325 0.189 RESID 31 (G): N 108.299 108.299 108.481 -0.182 RESID 31 (G): C 172.455 172.455 173.846 -1.391 RESID 31 (G): CA 43.505 43.505 45.259 -1.754 RESID 31 (G): H 8.294 8.294 8.145 0.149 RESID 32 (K): N 117.309 117.309 118.161 -0.852 RESID 32 (K): HA 3.926 3.926 4.462 -0.536 RESID 32 (K): C 174.779 174.779 175.642 -0.863 RESID 32 (K): CA 54.700 54.700 56.435 -1.735 RESID 32 (K): CB 28.935 28.935 32.763 -3.828 RESID 32 (K): H 6.846 6.846 8.213 -1.367 RESID 33 (Y): N 115.635 115.635 120.126 -4.491 RESID 33 (Y): HA 4.117 4.117 4.712 -0.595 RESID 33 (Y): C 171.935 171.935 174.719 -2.784 RESID 33 (Y): CA 56.609 56.609 58.601 -1.992 RESID 33 (Y): CB 35.735 35.735 40.551 -4.816 RESID 33 (Y): H 7.593 7.593 7.865 -0.272 RESID 34 (G): N 104.503 104.503 106.879 -2.376 RESID 34 (G): C 168.962 168.962 172.493 -3.531 RESID 34 (G): CA 41.563 41.563 45.148 -3.585 RESID 34 (G): H 7.253 7.253 7.653 -0.400 RESID 35 (R): N 116.679 116.679 121.542 -4.863 RESID 35 (R): HA 4.115 4.115 4.898 -0.783 RESID 35 (R): C 174.272 174.272 174.933 -0.661 RESID 35 (R): CA 54.785 54.785 54.752 0.033 RESID 35 (R): CB 27.958 27.958 32.465 -4.507 RESID 35 (R): H 8.196 8.196 8.949 -0.753 RESID 36 (I): N 128.885 128.885 126.565 2.320 RESID 36 (I): HA 3.827 3.827 3.954 -0.127 RESID 36 (I): C 173.725 173.725 176.461 -2.736 RESID 36 (I): CA 57.740 57.740 62.438 -4.698 RESID 36 (I): CB 37.006 37.006 38.566 -1.560 RESID 36 (I): H 8.760 8.760 8.840 -0.080 RESID 37 (V): N 122.612 122.612 118.941 3.671 RESID 37 (V): HA 4.083 4.083 4.410 -0.327 RESID 37 (V): C 172.917 172.917 175.389 -2.472 RESID 37 (V): CA 59.346 59.346 61.429 -2.083 RESID 37 (V): CB 30.375 30.375 33.141 -2.766 RESID 37 (V): H 8.751 8.751 8.080 0.671 RESID 38 (E): N 118.683 118.683 121.269 -2.586 RESID 38 (E): HA 4.368 4.368 4.434 -0.066 RESID 38 (E): C 170.647 170.647 174.002 -3.355 RESID 38 (E): CA 53.636 53.636 56.181 -2.545 RESID 38 (E): CB 31.112 31.112 33.097 -1.985 RESID 38 (E): H 7.075 7.075 7.478 -0.403 RESID 39 (V): N 125.880 125.880 123.496 2.384 RESID 39 (V): HA 4.319 4.319 4.110 0.209 RESID 39 (V): C 170.693 170.693 174.467 -3.774 RESID 39 (V): CA 59.056 59.056 61.118 -2.062 RESID 39 (V): CB 31.077 31.077 32.432 -1.355 RESID 39 (V): H 8.509 8.509 8.418 0.091 RESID 40 (L): N 129.331 129.331 129.500 -0.169 RESID 40 (L): HA 4.675 4.675 4.576 0.099 RESID 40 (L): C 171.627 171.627 174.892 -3.265 RESID 40 (L): CA 50.744 50.744 52.965 -2.221 RESID 40 (L): CB 42.066 42.066 41.790 0.276 RESID 40 (L): H 8.928 8.928 8.599 0.329 RESID 41 (L): N 128.574 128.574 125.135 3.439 RESID 41 (L): HA 4.340 4.340 4.272 0.068 RESID 41 (L): C 172.935 172.935 175.965 -3.030 RESID 41 (L): CA 50.876 50.876 54.903 -4.027 RESID 41 (L): CB 41.547 41.547 43.086 -1.539 RESID 41 (L): H 9.023 9.023 8.356 0.667 RESID 42 (M): N 125.617 125.617 126.177 -0.560 RESID 42 (M): HA 4.357 4.357 4.413 -0.056 RESID 42 (M): C 172.606 172.606 175.430 -2.824 RESID 42 (M): CA 51.857 51.857 54.057 -2.200 RESID 42 (M): CB 27.700 27.700 31.464 -3.764 RESID 42 (M): H 7.988 7.988 8.338 -0.350 RESID 43 (K): N 121.956 121.956 123.944 -1.988 RESID 43 (K): HA 4.759 4.759 4.944 -0.185 RESID 43 (K): C 173.591 173.591 176.069 -2.478 RESID 43 (K): CA 51.608 51.608 55.064 -3.456 RESID 43 (K): CB 33.447 33.447 34.657 -1.210 RESID 43 (K): H 8.289 8.289 8.564 -0.275 RESID 44 (D): N 123.608 123.608 121.749 1.859 RESID 44 (D): HA 4.471 4.471 4.569 -0.098 RESID 44 (D): C 174.790 174.790 176.597 -1.807 RESID 44 (D): CA 51.279 51.279 54.816 -3.537 RESID 44 (D): CB 40.177 40.177 42.616 -2.439 RESID 44 (D): H 8.693 8.693 8.704 -0.011 RESID 45 (R): N 126.884 126.884 120.793 6.091 RESID 45 (R): HA 3.976 3.976 4.394 -0.418 RESID 45 (R): C 174.578 174.578 176.685 -2.107 RESID 45 (R): CA 55.637 55.637 55.984 -0.347 RESID 45 (R): CB 27.544 27.544 30.645 -3.101 RESID 45 (R): H 8.875 8.875 8.407 0.468 RESID 46 (E): N 117.313 117.313 120.815 -3.502 RESID 46 (E): HA 4.182 4.182 4.325 -0.143 RESID 46 (E): C 175.625 175.625 176.458 -0.833 RESID 46 (E): CA 55.628 55.628 58.385 -2.757 RESID 46 (E): CB 27.597 27.597 30.181 -2.584 RESID 46 (E): H 8.561 8.561 8.405 0.156 RESID 47 (T): N 107.019 107.019 112.325 -5.306 RESID 47 (T): HA 4.277 4.277 4.581 -0.304 RESID 47 (T): C 173.242 173.242 173.831 -0.589 RESID 47 (T): CA 58.709 58.709 61.803 -3.094 RESID 47 (T): CB 67.971 67.971 68.172 -0.201 RESID 47 (T): H 8.053 8.053 7.905 0.148 RESID 48 (N): N 117.468 117.468 117.126 0.342 RESID 48 (N): HA 4.335 4.335 4.299 0.036 RESID 48 (N): C 171.106 171.106 174.860 -3.754 RESID 48 (N): CA 52.130 52.130 54.992 -2.862 RESID 48 (N): CB 35.645 35.645 37.252 -1.607 RESID 48 (N): H 8.230 8.230 8.787 -0.557 RESID 49 (K): N 117.523 117.523 119.166 -1.643 RESID 49 (K): HA 4.296 4.296 4.166 0.130 RESID 49 (K): C 173.910 173.910 176.724 -2.814 RESID 49 (K): CA 52.763 52.763 57.207 -4.444 RESID 49 (K): CB 31.039 31.039 33.235 -2.196 RESID 49 (K): H 7.517 7.517 7.523 -0.006 RESID 50 (S): N 115.960 115.960 113.937 2.023 RESID 50 (S): HA 4.197 4.197 4.977 -0.780 RESID 50 (S): C 173.417 173.417 175.681 -2.264 RESID 50 (S): CA 55.614 55.614 57.203 -1.589 RESID 50 (S): CB 61.524 61.524 64.342 -2.818 RESID 50 (S): H 8.705 8.705 8.596 0.109 RESID 51 (R): N 124.058 124.058 124.219 -0.161 RESID 51 (R): HA 4.308 4.308 4.548 -0.240 RESID 51 (R): C 174.657 174.657 176.778 -2.121 RESID 51 (R): CA 53.393 53.393 55.490 -2.097 RESID 51 (R): CB 28.779 28.779 30.469 -1.690 RESID 51 (R): H 9.023 9.023 7.999 1.024 RESID 52 (G): N 106.703 106.703 106.921 -0.218 RESID 52 (G): C 168.863 168.863 173.748 -4.885 RESID 52 (G): CA 42.919 42.919 45.839 -2.920 RESID 52 (G): H 9.129 9.129 8.771 0.358 RESID 53 (F): N 112.307 112.307 115.893 -3.586 RESID 53 (F): HA 5.243 5.243 4.827 0.416 RESID 53 (F): C 169.552 169.552 172.141 -2.589 RESID 53 (F): CA 52.095 52.095 54.613 -2.518 RESID 53 (F): CB 38.914 38.914 40.119 -1.205 RESID 53 (F): H 6.845 6.845 7.421 -0.576 RESID 54 (A): N 120.987 120.987 120.399 0.588 RESID 54 (A): HA 4.894 4.894 4.077 0.817 RESID 54 (A): C 171.062 171.062 174.231 -3.169 RESID 54 (A): CA 47.049 47.049 50.889 -3.840 RESID 54 (A): CB 22.826 22.826 22.316 0.510 RESID 54 (A): H 8.970 8.970 7.616 1.354 RESID 55 (F): N 114.157 114.157 118.994 -4.837 RESID 55 (F): HA 5.768 5.768 4.818 0.950 RESID 55 (F): C 173.605 173.605 173.267 0.338 RESID 55 (F): CA 53.080 53.080 54.896 -1.816 RESID 55 (F): CB 40.029 40.029 42.773 -2.744 RESID 55 (F): H 8.837 8.837 8.400 0.437 RESID 56 (V): N 123.812 123.812 126.600 -2.788 RESID 56 (V): HA 4.474 4.474 4.273 0.201 RESID 56 (V): C 171.401 171.401 174.376 -2.975 RESID 56 (V): CA 57.848 57.848 60.569 -2.721 RESID 56 (V): CB 32.527 32.527 35.533 -3.006 RESID 56 (V): H 8.558 8.558 8.608 -0.050 RESID 57 (T): N 123.000 123.000 120.048 2.952 RESID 57 (T): HA 4.974 4.974 5.148 -0.174 RESID 57 (T): C 171.340 171.340 173.340 -2.000 RESID 57 (T): CA 58.659 58.659 60.668 -2.009 RESID 57 (T): CB 66.662 66.662 71.431 -4.769 RESID 57 (T): H 8.808 8.808 8.323 0.485 RESID 58 (F): N 128.385 128.385 122.779 5.606 RESID 58 (F): HA 4.683 4.683 4.896 -0.213 RESID 58 (F): C 172.367 172.367 175.892 -3.525 RESID 58 (F): CA 55.449 55.449 56.601 -1.152 RESID 58 (F): CB 37.909 37.909 41.120 -3.211 RESID 58 (F): H 8.835 8.835 8.925 -0.090 RESID 59 (E): N 121.627 121.627 121.463 0.164 RESID 59 (E): HA 3.766 3.766 4.049 -0.283 RESID 59 (E): C 173.666 173.666 176.361 -2.695 RESID 59 (E): CA 56.293 56.293 59.050 -2.756 RESID 59 (E): CB 27.787 27.787 30.630 -2.842 RESID 59 (E): H 8.067 8.067 8.904 -0.837 RESID 60 (S): N 112.302 112.302 112.837 -0.535 RESID 60 (S): HA 5.163 5.163 4.651 0.512 RESID 60 (S): CA 50.137 50.137 56.524 -6.387 RESID 60 (S): CB 61.350 61.350 63.127 -1.777 RESID 60 (S): H 9.333 9.333 7.768 1.565 RESID 61 (P): HA 3.998 3.998 4.652 -0.654 RESID 61 (P): CA 61.850 61.850 64.226 -2.376 RESID 61 (P): CB 29.391 29.391 32.340 -2.949 RESID 62 (A): N 121.088 121.088 122.228 -1.140 RESID 62 (A): HA 3.932 3.932 4.382 -0.450 RESID 62 (A): C 176.826 176.826 178.755 -1.929 RESID 62 (A): CA 52.266 52.266 53.775 -1.509 RESID 62 (A): CB 15.618 15.618 18.709 -3.091 RESID 62 (A): H 7.821 7.821 7.878 -0.057 RESID 63 (D): N 120.099 120.099 119.143 0.956 RESID 63 (D): HA 4.092 4.092 4.291 -0.199 RESID 63 (D): C 174.505 174.505 177.834 -3.329 RESID 63 (D): CA 53.809 53.809 57.297 -3.487 RESID 63 (D): CB 37.374 37.374 39.576 -2.202 RESID 63 (D): H 6.960 6.960 8.627 -1.667 RESID 64 (A): N 119.533 119.533 122.356 -2.823 RESID 64 (A): HA 3.141 3.141 3.057 0.084 RESID 64 (A): C 176.037 176.037 179.383 -3.346 RESID 64 (A): CA 51.399 51.399 54.861 -3.462 RESID 64 (A): CB 15.565 15.565 18.488 -2.923 RESID 64 (A): H 6.771 6.771 8.069 -1.298 RESID 65 (K): N 117.395 117.395 118.127 -0.732 RESID 65 (K): HA 3.727 3.727 3.876 -0.149 RESID 65 (K): C 176.716 176.716 179.033 -2.317 RESID 65 (K): CA 56.684 56.684 59.828 -3.144 RESID 65 (K): CB 29.183 29.183 31.948 -2.765 RESID 65 (K): H 7.478 7.478 7.430 0.048 RESID 66 (D): N 120.839 120.839 119.611 1.228 RESID 66 (D): HA 4.183 4.183 4.409 -0.226 RESID 66 (D): C 175.111 175.111 178.080 -2.969 RESID 66 (D): CA 54.430 54.430 57.170 -2.740 RESID 66 (D): CB 37.720 37.720 40.689 -2.969 RESID 66 (D): H 7.403 7.403 7.708 -0.305 RESID 67 (A): N 122.056 122.056 121.328 0.728 RESID 67 (A): HA 2.160 2.160 3.083 -0.923 RESID 67 (A): C 176.448 176.448 179.209 -2.761 RESID 67 (A): CA 51.299 51.299 54.401 -3.102 RESID 67 (A): CB 17.253 17.253 17.769 -0.516 RESID 67 (A): H 7.737 7.737 7.790 -0.053 RESID 68 (A): N 118.624 118.624 120.759 -2.135 RESID 68 (A): HA 3.699 3.699 4.028 -0.329 RESID 68 (A): C 176.619 176.619 179.019 -2.400 RESID 68 (A): CA 52.280 52.280 54.361 -2.081 RESID 68 (A): CB 14.849 14.849 18.735 -3.886 RESID 68 (A): H 8.108 8.108 7.469 0.639 RESID 69 (R): N 116.265 116.265 117.857 -1.592 RESID 69 (R): HA 3.932 3.932 4.039 -0.107 RESID 69 (R): C 175.857 175.857 177.832 -1.975 RESID 69 (R): CA 55.734 55.734 59.090 -3.356 RESID 69 (R): CB 27.249 27.249 30.163 -2.914 RESID 69 (R): H 7.599 7.599 7.636 -0.037 RESID 70 (D): N 116.202 116.202 119.755 -3.553 RESID 70 (D): HA 4.555 4.555 4.600 -0.045 RESID 70 (D): C 174.867 174.867 176.842 -1.975 RESID 70 (D): CA 53.314 53.314 56.222 -2.908 RESID 70 (D): CB 39.839 39.839 41.252 -1.413 RESID 70 (D): H 7.657 7.657 8.149 -0.492 RESID 71 (M): N 111.561 111.561 117.054 -5.493 RESID 71 (M): HA 4.742 4.742 4.467 0.275 RESID 71 (M): C 175.174 175.174 176.085 -0.911 RESID 71 (M): CA 50.378 50.378 55.780 -5.402 RESID 71 (M): CB 29.047 29.047 33.366 -4.319 RESID 71 (M): H 8.069 8.069 7.450 0.619 RESID 72 (N): N 116.196 116.196 118.567 -2.371 RESID 72 (N): HA 4.281 4.281 4.712 -0.431 RESID 72 (N): C 173.812 173.812 177.026 -3.214 RESID 72 (N): CA 53.826 53.826 54.572 -0.746 RESID 72 (N): CB 35.885 35.885 39.276 -3.391 RESID 72 (N): H 7.442 7.442 7.681 -0.239 RESID 73 (G): N 116.956 116.956 110.532 6.424 RESID 73 (G): C 171.629 171.629 174.307 -2.678 RESID 73 (G): CA 43.091 43.091 46.103 -3.012 RESID 73 (G): H 8.884 8.884 8.737 0.147 RESID 74 (K): N 120.829 120.829 121.221 -0.392 RESID 74 (K): HA 4.240 4.240 4.294 -0.054 RESID 74 (K): C 172.132 172.132 175.776 -3.644 RESID 74 (K): CA 52.333 52.333 56.473 -4.140 RESID 74 (K): CB 30.131 30.131 33.285 -3.154 RESID 74 (K): H 7.797 7.797 7.741 0.056 RESID 75 (S): N 112.883 112.883 114.496 -1.613 RESID 75 (S): HA 4.940 4.940 5.396 -0.456 RESID 75 (S): C 171.838 171.838 173.856 -2.018 RESID 75 (S): CA 54.722 54.722 56.905 -2.183 RESID 75 (S): CB 61.242 61.242 64.849 -3.607 RESID 75 (S): H 8.037 8.037 8.415 -0.378 RESID 76 (L): N 127.669 127.669 122.388 5.281 RESID 76 (L): HA 4.436 4.436 4.636 -0.200 RESID 76 (L): C 173.849 173.849 175.383 -1.534 RESID 76 (L): CA 51.775 51.775 55.758 -3.983 RESID 76 (L): CB 41.886 41.886 44.662 -2.776 RESID 76 (L): H 8.988 8.988 8.486 0.502 RESID 77 (D): N 129.054 129.054 126.255 2.799 RESID 77 (D): HA 4.174 4.174 4.389 -0.215 RESID 77 (D): C 173.415 173.415 175.944 -2.529 RESID 77 (D): CA 52.876 52.876 55.764 -2.888 RESID 77 (D): CB 36.413 36.413 39.919 -3.506 RESID 77 (D): H 9.523 9.523 9.095 0.428 RESID 78 (G): N 101.915 101.915 102.812 -0.897 RESID 78 (G): C 170.989 170.989 173.887 -2.898 RESID 78 (G): CA 42.769 42.769 45.020 -2.251 RESID 78 (G): H 8.396 8.396 8.138 0.258 RESID 79 (K): N 119.791 119.791 121.329 -1.538 RESID 79 (K): HA 4.546 4.546 4.641 -0.095 RESID 79 (K): C 171.513 171.513 175.236 -3.723 RESID 79 (K): CA 50.277 50.277 53.713 -3.436 RESID 79 (K): CB 31.955 31.955 33.900 -1.945 RESID 79 (K): H 7.269 7.269 7.861 -0.592 RESID 80 (A): N 125.002 125.002 128.784 -3.782 RESID 80 (A): HA 4.365 4.365 4.304 0.061 RESID 80 (A): C 175.007 175.007 176.896 -1.889 RESID 80 (A): CA 48.381 48.381 52.415 -4.034 RESID 80 (A): CB 15.215 15.215 18.427 -3.212 RESID 80 (A): H 8.235 8.235 8.863 -0.628 RESID 81 (I): N 119.947 119.947 119.059 0.888 RESID 81 (I): HA 4.614 4.614 5.016 -0.402 RESID 81 (I): C 172.389 172.389 174.774 -2.385 RESID 81 (I): CA 57.921 57.921 59.288 -1.367 RESID 81 (I): CB 37.547 37.547 40.834 -3.287 RESID 81 (I): H 8.204 8.204 8.420 -0.216 RESID 82 (K): N 123.700 123.700 119.904 3.796 RESID 82 (K): HA 4.846 4.846 4.877 -0.031 RESID 82 (K): C 172.571 172.571 175.155 -2.584 RESID 82 (K): CA 51.341 51.341 54.616 -3.275 RESID 82 (K): CB 31.948 31.948 36.697 -4.749 RESID 82 (K): H 8.460 8.460 8.436 0.024 RESID 83 (V): N 123.707 123.707 122.205 1.502 RESID 83 (V): HA 5.068 5.068 4.926 0.142 RESID 83 (V): C 171.831 171.831 174.737 -2.906 RESID 83 (V): CA 57.954 57.954 61.120 -3.167 RESID 83 (V): CB 31.979 31.979 33.149 -1.170 RESID 83 (V): H 8.653 8.653 8.881 -0.228 RESID 84 (E): N 123.150 123.150 125.922 -2.772 RESID 84 (E): HA 4.684 4.684 4.812 -0.128 RESID 84 (E): C 172.141 172.141 174.698 -2.557 RESID 84 (E): CA 51.305 51.305 54.172 -2.867 RESID 84 (E): CB 31.690 31.690 33.711 -2.021 RESID 84 (E): H 8.977 8.977 9.127 -0.150 RESID 85 (Q): N 121.740 121.740 118.438 3.302 RESID 85 (Q): HA 4.249 4.249 4.599 -0.350 RESID 85 (Q): C 173.263 173.263 175.792 -2.529 RESID 85 (Q): CA 54.257 54.257 54.715 -0.458 RESID 85 (Q): CB 26.519 26.519 30.250 -3.731 RESID 85 (Q): H 8.835 8.835 8.743 0.092 RESID 86 (A): N 127.885 127.885 131.029 -3.144 RESID 86 (A): HA 4.434 4.434 4.200 0.234 RESID 86 (A): C 174.487 174.487 176.793 -2.306 RESID 86 (A): CA 50.016 50.016 51.230 -1.214 RESID 86 (A): CB 16.340 16.340 17.291 -0.951 RESID 86 (A): H 8.608 8.608 8.782 -0.174 RESID 87 (T): N 113.372 113.372 116.769 -3.397 RESID 87 (T): HA 4.339 4.339 4.254 0.085 RESID 87 (T): C 171.331 171.331 173.786 -2.455 RESID 87 (T): CA 58.219 58.219 62.830 -4.611 RESID 87 (T): CB 67.397 67.397 69.450 -2.053 RESID 87 (T): H 8.271 8.271 7.487 0.784 RESID 88 (K): N 123.502 123.502 121.086 2.416 RESID 88 (K): HA 4.473 4.473 4.600 -0.127 RESID 88 (K): CA 51.611 51.611 53.761 -2.151 RESID 88 (K): CB 29.867 29.867 31.973 -2.106 RESID 88 (K): H 8.203 8.203 7.892 0.311 RESID 89 (P): HA 4.194 4.194 4.453 -0.259 RESID 89 (P): C 173.726 173.726 176.574 -2.848 RESID 89 (P): CA 60.070 60.070 63.711 -3.641 RESID 89 (P): CB 29.315 29.315 32.350 -3.035 RESID 90 (S): N 115.260 115.260 112.232 3.028 RESID 90 (S): HA 4.229 4.229 4.596 -0.367 RESID 90 (S): C 171.123 171.123 172.498 -1.375 RESID 90 (S): CA 55.017 55.017 57.642 -2.625 RESID 90 (S): CB 60.977 60.977 65.121 -4.144 RESID 90 (S): H 7.991 7.991 7.624 0.367 RESID 91 (F): N 121.128 121.128 121.088 0.040 RESID 91 (F): HA 4.527 4.527 4.725 -0.198 RESID 91 (F): C 171.798 171.798 174.457 -2.659 RESID 91 (F): CA 54.467 54.467 57.987 -3.520 RESID 91 (F): CB 37.008 37.008 40.409 -3.401 RESID 91 (F): H 8.004 8.004 8.480 -0.476 N HA C CA CB H RESID 3 (M): 4.364 -0.248 -2.889 -2.243 -4.459 0.719 RESID 4 (V): 1.382 -0.365 -2.202 -2.904 -2.237 -0.187 RESID 5 (E): 2.204 -0.194 -2.008 -2.642 0.013 -0.113 RESID 6 (A): -3.720 -0.417 -1.554 -2.647 -3.573 0.359 RESID 7 (D): -2.300 -0.288 -1.934 -3.014 -3.743 -0.105 RESID 8 (R): -1.964 -0.738 ----- 0.530 -2.380 -0.261 RESID 9 (P): ----- -0.139 -1.911 -2.118 -1.457 ----- RESID 10 (G): 0.661 ----- -4.534 -3.188 ----- 0.662 RESID 11 (K): 1.184 0.131 -3.559 -2.838 -0.048 0.321 RESID 12 (L): 2.612 0.208 -3.222 -3.681 -2.829 1.280 RESID 13 (F): 3.194 -0.319 -3.202 -2.909 -5.019 0.502 RESID 14 (I): 5.826 -0.452 -3.706 -3.859 -6.340 0.860 RESID 15 (G): 2.597 ----- -3.209 -4.292 ----- 0.361 RESID 16 (G): -0.842 ----- -2.797 -2.902 ----- -0.448 RESID 17 (L): -3.941 -0.279 -1.151 -3.488 -2.104 -0.080 RESID 18 (N): 2.718 -0.380 0.030 -2.766 -4.366 0.798 RESID 19 (T): 10.870 -0.601 -3.401 -2.343 -3.656 0.411 RESID 20 (E): -2.322 -0.243 -1.244 -2.498 -1.917 0.028 RESID 21 (T): 2.487 -0.390 -1.668 -1.433 -4.345 -0.128 RESID 22 (N): 6.730 -0.126 -3.957 -4.638 -4.416 -0.133 RESID 23 (E): -2.929 -0.207 ----- -2.229 -3.598 1.136 RESID 24 (K): 0.120 -0.201 -1.558 -2.921 -2.196 -0.343 RESID 25 (A): 1.877 -0.059 -1.440 -2.720 -2.302 -0.131 RESID 26 (L): -3.236 -0.001 -2.822 -2.985 -1.281 -0.167 RESID 27 (E): 0.793 -0.324 -2.430 -2.605 -2.170 -0.055 RESID 28 (A): -0.254 -0.083 -1.847 -2.576 -3.478 0.601 RESID 29 (V): -2.658 0.167 -2.813 -3.817 -1.740 -0.396 RESID 30 (F): 0.372 -0.581 -2.770 0.786 -4.425 0.189 RESID 31 (G): -0.182 ----- -1.391 -1.754 ----- 0.149 RESID 32 (K): -0.852 -0.536 -0.863 -1.735 -3.828 -1.367 RESID 33 (Y): -4.491 -0.595 -2.784 -1.992 -4.816 -0.272 RESID 34 (G): -2.376 ----- -3.531 -3.585 ----- -0.400 RESID 35 (R): -4.863 -0.783 -0.661 0.033 -4.507 -0.753 RESID 36 (I): 2.320 -0.127 -2.736 -4.698 -1.560 -0.080 RESID 37 (V): 3.671 -0.327 -2.472 -2.083 -2.766 0.671 RESID 38 (E): -2.586 -0.066 -3.355 -2.545 -1.985 -0.403 RESID 39 (V): 2.384 0.209 -3.774 -2.062 -1.355 0.091 RESID 40 (L): -0.169 0.099 -3.265 -2.221 0.276 0.329 RESID 41 (L): 3.439 0.068 -3.030 -4.027 -1.539 0.667 RESID 42 (M): -0.560 -0.056 -2.824 -2.200 -3.764 -0.350 RESID 43 (K): -1.988 -0.185 -2.478 -3.456 -1.210 -0.275 RESID 44 (D): 1.859 -0.098 -1.807 -3.537 -2.439 -0.011 RESID 45 (R): 6.091 -0.418 -2.107 -0.347 -3.101 0.468 RESID 46 (E): -3.502 -0.143 -0.833 -2.757 -2.584 0.156 RESID 47 (T): -5.306 -0.304 -0.589 -3.094 -0.201 0.148 RESID 48 (N): 0.342 0.036 -3.754 -2.862 -1.607 -0.557 RESID 49 (K): -1.643 0.130 -2.814 -4.444 -2.196 -0.006 RESID 50 (S): 2.023 -0.780 -2.264 -1.589 -2.818 0.109 RESID 51 (R): -0.161 -0.240 -2.121 -2.097 -1.690 1.024 RESID 52 (G): -0.218 ----- -4.885 -2.920 ----- 0.358 RESID 53 (F): -3.586 0.416 -2.589 -2.518 -1.205 -0.576 RESID 54 (A): 0.588 0.817 -3.169 -3.840 0.510 1.354 RESID 55 (F): -4.837 0.950 0.338 -1.816 -2.744 0.437 RESID 56 (V): -2.788 0.201 -2.975 -2.721 -3.006 -0.050 RESID 57 (T): 2.952 -0.174 -2.000 -2.009 -4.769 0.485 RESID 58 (F): 5.606 -0.213 -3.525 -1.152 -3.211 -0.090 RESID 59 (E): 0.164 -0.283 -2.695 -2.756 -2.842 -0.837 RESID 60 (S): -0.535 0.512 ----- -6.387 -1.777 1.565 RESID 61 (P): ----- -0.654 ----- -2.376 -2.949 ----- RESID 62 (A): -1.140 -0.450 -1.929 -1.509 -3.091 -0.057 RESID 63 (D): 0.956 -0.199 -3.329 -3.487 -2.202 -1.667 RESID 64 (A): -2.823 0.084 -3.346 -3.462 -2.923 -1.298 RESID 65 (K): -0.732 -0.149 -2.317 -3.144 -2.765 0.048 RESID 66 (D): 1.228 -0.226 -2.969 -2.740 -2.969 -0.305 RESID 67 (A): 0.728 -0.923 -2.761 -3.102 -0.516 -0.053 RESID 68 (A): -2.135 -0.329 -2.400 -2.081 -3.886 0.639 RESID 69 (R): -1.592 -0.107 -1.975 -3.356 -2.914 -0.037 RESID 70 (D): -3.553 -0.045 -1.975 -2.908 -1.413 -0.492 RESID 71 (M): -5.493 0.275 -0.911 -5.402 -4.319 0.619 RESID 72 (N): -2.371 -0.431 -3.214 -0.746 -3.391 -0.239 RESID 73 (G): 6.424 ----- -2.678 -3.012 ----- 0.147 RESID 74 (K): -0.392 -0.054 -3.644 -4.140 -3.154 0.056 RESID 75 (S): -1.613 -0.456 -2.018 -2.183 -3.607 -0.378 RESID 76 (L): 5.281 -0.200 -1.534 -3.983 -2.776 0.502 RESID 77 (D): 2.799 -0.215 -2.529 -2.888 -3.506 0.428 RESID 78 (G): -0.897 ----- -2.898 -2.251 ----- 0.258 RESID 79 (K): -1.538 -0.095 -3.723 -3.436 -1.945 -0.592 RESID 80 (A): -3.782 0.061 -1.889 -4.034 -3.212 -0.628 RESID 81 (I): 0.888 -0.402 -2.385 -1.367 -3.287 -0.216 RESID 82 (K): 3.796 -0.031 -2.584 -3.275 -4.749 0.024 RESID 83 (V): 1.502 0.142 -2.906 -3.167 -1.170 -0.228 RESID 84 (E): -2.772 -0.128 -2.557 -2.867 -2.021 -0.150 RESID 85 (Q): 3.302 -0.350 -2.529 -0.458 -3.731 0.092 RESID 86 (A): -3.144 0.234 -2.306 -1.214 -0.951 -0.174 RESID 87 (T): -3.397 0.085 -2.455 -4.611 -2.053 0.784 RESID 88 (K): 2.416 -0.127 ----- -2.151 -2.106 0.311 RESID 89 (P): ----- -0.259 -2.848 -3.641 -3.035 ----- RESID 90 (S): 3.028 -0.367 -1.375 -2.625 -4.144 0.367 RESID 91 (F): 0.040 -0.198 -2.659 -3.520 -3.401 -0.476 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 86 Average Difference: -0.135 +/- 3.152 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 82 Average Difference: 0.163 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 2.642 ppm Count: 85 Average Difference: 2.470 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 3.000 ppm Count: 90 Average Difference: 2.758 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 2.991 ppm Count: 82 Average Difference: 2.684 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 86 Average Difference: -0.058 +/- 0.561 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.924 -0.328 RESID 2 (H): C 171.930 171.930 174.564 -2.634 RESID 2 (H): CA 52.879 52.879 55.759 -2.880 RESID 2 (H): CB 27.693 27.693 31.741 -4.048 RESID 3 (M): N 122.778 122.778 122.546 0.232 RESID 3 (M): HA 4.365 4.365 4.833 -0.468 RESID 3 (M): C 173.051 173.051 174.370 -1.319 RESID 3 (M): CA 52.457 52.457 55.429 -2.972 RESID 3 (M): CB 30.267 30.267 34.579 -4.312 RESID 3 (M): H 8.407 8.407 8.269 0.138 RESID 4 (V): N 121.985 121.985 122.404 -0.419 RESID 4 (V): HA 3.992 3.992 4.437 -0.445 RESID 4 (V): C 173.161 173.161 175.618 -2.457 RESID 4 (V): CA 59.189 59.189 62.344 -3.155 RESID 4 (V): CB 30.313 30.313 32.239 -1.925 RESID 4 (V): H 8.170 8.170 8.404 -0.234 RESID 5 (E): N 124.990 124.990 122.597 2.393 RESID 5 (E): HA 4.162 4.162 4.380 -0.218 RESID 5 (E): C 173.208 173.208 175.832 -2.624 RESID 5 (E): CA 53.271 53.271 55.958 -2.687 RESID 5 (E): CB 27.861 27.861 29.809 -1.948 RESID 5 (E): H 8.469 8.469 8.334 0.135 RESID 6 (A): N 124.750 124.750 123.870 0.880 RESID 6 (A): HA 4.135 4.135 4.560 -0.425 RESID 6 (A): C 174.516 174.516 176.199 -1.683 RESID 6 (A): CA 49.571 49.571 51.474 -1.903 RESID 6 (A): CB 16.604 16.604 19.639 -3.035 RESID 6 (A): H 8.229 8.229 7.688 0.541 RESID 7 (D): N 119.477 119.477 122.197 -2.720 RESID 7 (D): HA 4.430 4.430 4.975 -0.545 RESID 7 (D): C 173.005 173.005 175.388 -2.383 RESID 7 (D): CA 51.032 51.032 53.844 -2.812 RESID 7 (D): CB 38.658 38.658 42.673 -4.015 RESID 7 (D): H 8.172 8.172 8.567 -0.395 RESID 8 (R): N 121.454 121.454 122.729 -1.275 RESID 8 (R): HA 4.103 4.103 4.719 -0.616 RESID 8 (R): CA 54.708 54.708 53.575 1.133 RESID 8 (R): CB 27.813 27.813 32.364 -4.551 RESID 8 (R): H 8.168 8.168 8.613 -0.445 RESID 9 (P): HA 4.413 4.413 4.494 -0.081 RESID 9 (P): C 174.662 174.662 177.668 -3.006 RESID 9 (P): CA 60.806 60.806 63.208 -2.401 RESID 9 (P): CB 29.471 29.471 31.991 -2.520 RESID 10 (G): N 108.287 108.287 110.070 -1.783 RESID 10 (G): C 169.715 169.715 173.380 -3.665 RESID 10 (G): CA 42.529 42.529 44.367 -1.838 RESID 10 (G): H 8.769 8.769 8.561 0.208 RESID 11 (K): N 122.177 122.177 121.250 0.927 RESID 11 (K): HA 4.864 4.864 4.458 0.406 RESID 11 (K): C 172.419 172.419 176.311 -3.892 RESID 11 (K): CA 53.417 53.417 57.109 -3.692 RESID 11 (K): CB 32.058 32.058 33.341 -1.283 RESID 11 (K): H 7.753 7.753 7.757 -0.004 RESID 12 (L): N 127.116 127.116 123.567 3.549 RESID 12 (L): HA 4.939 4.939 5.028 -0.089 RESID 12 (L): C 173.185 173.185 176.637 -3.452 RESID 12 (L): CA 50.301 50.301 53.051 -2.750 RESID 12 (L): CB 42.075 42.075 44.071 -1.996 RESID 12 (L): H 9.465 9.465 8.928 0.537 RESID 13 (F): N 122.922 122.922 120.625 2.297 RESID 13 (F): HA 4.712 4.712 4.950 -0.238 RESID 13 (F): C 170.330 170.330 173.921 -3.591 RESID 13 (F): CA 54.041 54.041 56.944 -2.904 RESID 13 (F): CB 38.520 38.520 43.450 -4.929 RESID 13 (F): H 9.213 9.213 9.003 0.210 RESID 14 (I): N 128.128 128.128 124.172 3.956 RESID 14 (I): HA 4.815 4.815 5.382 -0.567 RESID 14 (I): C 171.441 171.441 174.898 -3.457 RESID 14 (I): CA 55.411 55.411 59.782 -4.370 RESID 14 (I): CB 36.448 36.448 42.189 -5.741 RESID 14 (I): H 8.304 8.304 8.367 -0.063 RESID 15 (G): N 110.945 110.945 111.280 -0.335 RESID 15 (G): C 170.863 170.863 174.578 -3.715 RESID 15 (G): CA 40.913 40.913 43.960 -3.047 RESID 15 (G): H 8.965 8.965 8.958 0.007 RESID 16 (G): N 107.025 107.025 107.691 -0.666 RESID 16 (G): C 172.134 172.134 175.100 -2.966 RESID 16 (G): CA 42.862 42.862 45.860 -2.998 RESID 16 (G): H 7.865 7.865 8.372 -0.507 RESID 17 (L): N 115.104 115.104 119.999 -4.895 RESID 17 (L): HA 3.912 3.912 4.109 -0.197 RESID 17 (L): C 176.024 176.024 177.238 -1.214 RESID 17 (L): CA 51.583 51.583 55.361 -3.778 RESID 17 (L): CB 40.169 40.169 41.994 -1.825 RESID 17 (L): H 7.521 7.521 7.820 -0.299 RESID 18 (N): N 120.666 120.666 118.708 1.958 RESID 18 (N): HA 4.386 4.386 4.737 -0.351 RESID 18 (N): C 176.199 176.199 176.230 -0.031 RESID 18 (N): CA 50.302 50.302 53.069 -2.768 RESID 18 (N): CB 35.692 35.692 40.159 -4.467 RESID 18 (N): H 9.528 9.528 8.778 0.750 RESID 19 (T): N 123.230 123.230 113.327 9.903 RESID 19 (T): HA 3.699 3.699 4.272 -0.573 RESID 19 (T): C 172.195 172.195 175.349 -3.154 RESID 19 (T): CA 62.512 62.512 63.949 -1.437 RESID 19 (T): CB 65.438 65.438 68.853 -3.415 RESID 19 (T): H 8.809 8.809 8.653 0.156 RESID 20 (E): N 118.055 118.055 119.109 -1.054 RESID 20 (E): HA 4.176 4.176 4.480 -0.304 RESID 20 (E): C 174.826 174.826 175.977 -1.151 RESID 20 (E): CA 53.181 53.181 55.176 -1.995 RESID 20 (E): CB 27.076 27.076 30.477 -3.401 RESID 20 (E): H 8.703 8.703 8.131 0.572 RESID 21 (T): N 119.209 119.209 117.604 1.605 RESID 21 (T): HA 3.930 3.930 4.250 -0.320 RESID 21 (T): C 171.688 171.688 173.263 -1.575 RESID 21 (T): CA 61.882 61.882 64.385 -2.503 RESID 21 (T): CB 65.397 65.397 69.624 -4.227 RESID 21 (T): H 7.514 7.514 7.796 -0.282 RESID 22 (N): N 126.624 126.624 119.611 7.013 RESID 22 (N): HA 4.769 4.769 4.876 -0.107 RESID 22 (N): C 172.032 172.032 175.840 -3.808 RESID 22 (N): CA 47.706 47.706 52.080 -4.374 RESID 22 (N): CB 37.373 37.373 42.119 -4.746 RESID 22 (N): H 8.031 8.031 8.202 -0.171 RESID 23 (E): N 118.056 118.056 121.811 -3.755 RESID 23 (E): HA 3.567 3.567 4.015 -0.448 RESID 23 (E): CA 58.784 58.784 60.415 -1.631 RESID 23 (E): CB 25.862 25.862 29.433 -3.571 RESID 23 (E): H 10.151 10.151 8.818 1.333 RESID 24 (K): N 118.897 118.897 117.993 0.904 RESID 24 (K): HA 4.005 4.005 4.296 -0.291 RESID 24 (K): C 176.843 176.843 178.274 -1.431 RESID 24 (K): CA 55.731 55.731 58.962 -3.231 RESID 24 (K): CB 29.371 29.371 31.612 -2.241 RESID 24 (K): H 7.839 7.839 8.207 -0.368 RESID 25 (A): N 123.210 123.210 122.467 0.743 RESID 25 (A): HA 4.169 4.169 4.196 -0.027 RESID 25 (A): C 178.048 178.048 179.655 -1.607 RESID 25 (A): CA 51.868 51.868 54.445 -2.577 RESID 25 (A): CB 16.139 16.139 18.156 -2.017 RESID 25 (A): H 7.827 7.827 7.860 -0.033 RESID 26 (L): N 116.466 116.466 118.583 -2.117 RESID 26 (L): HA 4.024 4.024 4.002 0.022 RESID 26 (L): C 176.375 176.375 179.132 -2.757 RESID 26 (L): CA 54.958 54.958 57.562 -2.604 RESID 26 (L): CB 39.701 39.701 41.651 -1.950 RESID 26 (L): H 7.652 7.652 7.804 -0.152 RESID 27 (E): N 119.789 119.789 119.996 -0.207 RESID 27 (E): HA 3.591 3.591 3.888 -0.297 RESID 27 (E): C 176.206 176.206 178.818 -2.612 RESID 27 (E): CA 57.072 57.072 60.067 -2.995 RESID 27 (E): CB 27.067 27.067 29.197 -2.130 RESID 27 (E): H 8.480 8.480 8.456 0.024 RESID 28 (A): N 120.599 120.599 121.135 -0.536 RESID 28 (A): HA 4.039 4.039 4.179 -0.140 RESID 28 (A): C 177.506 177.506 179.053 -1.547 RESID 28 (A): CA 51.907 51.907 54.663 -2.756 RESID 28 (A): CB 15.407 15.407 18.452 -3.045 RESID 28 (A): H 7.837 7.837 7.398 0.439 RESID 29 (V): N 115.536 115.536 118.013 -2.477 RESID 29 (V): HA 3.826 3.826 3.639 0.187 RESID 29 (V): C 174.998 174.998 178.263 -3.265 RESID 29 (V): CA 61.999 61.999 66.020 -4.021 RESID 29 (V): CB 29.878 29.878 31.805 -1.927 RESID 29 (V): H 7.626 7.626 7.831 -0.205 RESID 30 (F): N 115.465 115.465 116.386 -0.921 RESID 30 (F): HA 4.482 4.482 4.976 -0.494 RESID 30 (F): C 174.725 174.725 177.974 -3.249 RESID 30 (F): CA 59.628 59.628 59.098 0.530 RESID 30 (F): CB 35.394 35.394 39.869 -4.475 RESID 30 (F): H 8.514 8.514 8.534 -0.020 RESID 31 (G): N 108.299 108.299 107.358 0.941 RESID 31 (G): C 172.455 172.455 175.314 -2.859 RESID 31 (G): CA 43.505 43.505 46.380 -2.875 RESID 31 (G): H 8.294 8.294 8.710 -0.416 RESID 32 (K): N 117.309 117.309 118.933 -1.624 RESID 32 (K): HA 3.926 3.926 4.165 -0.239 RESID 32 (K): C 174.779 174.779 176.197 -1.418 RESID 32 (K): CA 54.700 54.700 57.571 -2.871 RESID 32 (K): CB 28.935 28.935 31.044 -2.108 RESID 32 (K): H 6.846 6.846 8.203 -1.357 RESID 33 (Y): N 115.635 115.635 118.666 -3.031 RESID 33 (Y): HA 4.117 4.117 4.576 -0.459 RESID 33 (Y): C 171.935 171.935 174.893 -2.958 RESID 33 (Y): CA 56.609 56.609 57.813 -1.204 RESID 33 (Y): CB 35.735 35.735 39.839 -4.104 RESID 33 (Y): H 7.593 7.593 7.673 -0.080 RESID 34 (G): N 104.503 104.503 107.043 -2.540 RESID 34 (G): C 168.962 168.962 172.979 -4.017 RESID 34 (G): CA 41.563 41.563 45.320 -3.757 RESID 34 (G): H 7.253 7.253 7.412 -0.159 RESID 35 (R): N 116.679 116.679 120.886 -4.207 RESID 35 (R): HA 4.115 4.115 4.842 -0.727 RESID 35 (R): C 174.272 174.272 174.873 -0.601 RESID 35 (R): CA 54.785 54.785 55.486 -0.701 RESID 35 (R): CB 27.958 27.958 33.305 -5.347 RESID 35 (R): H 8.196 8.196 8.773 -0.577 RESID 36 (I): N 128.885 128.885 124.523 4.362 RESID 36 (I): HA 3.827 3.827 4.358 -0.531 RESID 36 (I): C 173.725 173.725 176.606 -2.881 RESID 36 (I): CA 57.740 57.740 61.590 -3.850 RESID 36 (I): CB 37.006 37.006 39.342 -2.336 RESID 36 (I): H 8.760 8.760 8.849 -0.089 RESID 37 (V): N 122.612 122.612 120.254 2.358 RESID 37 (V): HA 4.083 4.083 4.451 -0.368 RESID 37 (V): C 172.917 172.917 175.404 -2.487 RESID 37 (V): CA 59.346 59.346 61.548 -2.202 RESID 37 (V): CB 30.375 30.375 33.220 -2.845 RESID 37 (V): H 8.751 8.751 8.600 0.151 RESID 38 (E): N 118.683 118.683 121.165 -2.482 RESID 38 (E): HA 4.368 4.368 4.531 -0.163 RESID 38 (E): C 170.647 170.647 174.005 -3.358 RESID 38 (E): CA 53.636 53.636 56.021 -2.385 RESID 38 (E): CB 31.112 31.112 32.489 -1.377 RESID 38 (E): H 7.075 7.075 7.992 -0.917 RESID 39 (V): N 125.880 125.880 123.063 2.817 RESID 39 (V): HA 4.319 4.319 4.102 0.217 RESID 39 (V): C 170.693 170.693 174.413 -3.720 RESID 39 (V): CA 59.056 59.056 61.366 -2.310 RESID 39 (V): CB 31.077 31.077 34.206 -3.130 RESID 39 (V): H 8.509 8.509 8.371 0.138 RESID 40 (L): N 129.331 129.331 128.062 1.269 RESID 40 (L): HA 4.675 4.675 4.661 0.014 RESID 40 (L): C 171.627 171.627 174.517 -2.890 RESID 40 (L): CA 50.744 50.744 53.411 -2.667 RESID 40 (L): CB 42.066 42.066 44.738 -2.672 RESID 40 (L): H 8.928 8.928 8.878 0.050 RESID 41 (L): N 128.574 128.574 125.646 2.928 RESID 41 (L): HA 4.340 4.340 4.435 -0.095 RESID 41 (L): C 172.935 172.935 175.624 -2.689 RESID 41 (L): CA 50.876 50.876 54.483 -3.607 RESID 41 (L): CB 41.547 41.547 44.103 -2.556 RESID 41 (L): H 9.023 9.023 8.399 0.624 RESID 42 (M): N 125.617 125.617 124.401 1.216 RESID 42 (M): HA 4.357 4.357 4.620 -0.263 RESID 42 (M): C 172.606 172.606 175.004 -2.398 RESID 42 (M): CA 51.857 51.857 53.347 -1.490 RESID 42 (M): CB 27.700 27.700 32.106 -4.406 RESID 42 (M): H 7.988 7.988 8.267 -0.279 RESID 43 (K): N 121.956 121.956 123.675 -1.719 RESID 43 (K): HA 4.759 4.759 4.851 -0.092 RESID 43 (K): C 173.591 173.591 175.656 -2.065 RESID 43 (K): CA 51.608 51.608 54.943 -3.335 RESID 43 (K): CB 33.447 33.447 35.424 -1.977 RESID 43 (K): H 8.289 8.289 8.436 -0.147 RESID 44 (D): N 123.608 123.608 122.688 0.920 RESID 44 (D): HA 4.471 4.471 4.526 -0.055 RESID 44 (D): C 174.790 174.790 175.089 -0.299 RESID 44 (D): CA 51.279 51.279 55.391 -4.112 RESID 44 (D): CB 40.177 40.177 42.192 -2.015 RESID 44 (D): H 8.693 8.693 8.853 -0.160 RESID 45 (R): N 126.884 126.884 122.726 4.158 RESID 45 (R): HA 3.976 3.976 4.498 -0.522 RESID 45 (R): C 174.578 174.578 174.998 -0.420 RESID 45 (R): CA 55.637 55.637 55.769 -0.132 RESID 45 (R): CB 27.544 27.544 29.678 -2.134 RESID 45 (R): H 8.875 8.875 8.494 0.381 RESID 46 (E): N 117.313 117.313 123.751 -6.438 RESID 46 (E): HA 4.182 4.182 4.360 -0.178 RESID 46 (E): C 175.625 175.625 175.579 0.046 RESID 46 (E): CA 55.628 55.628 57.083 -1.454 RESID 46 (E): CB 27.597 27.597 30.513 -2.916 RESID 46 (E): H 8.561 8.561 8.776 -0.215 RESID 47 (T): N 107.019 107.019 111.908 -4.889 RESID 47 (T): HA 4.277 4.277 4.565 -0.288 RESID 47 (T): C 173.242 173.242 174.070 -0.828 RESID 47 (T): CA 58.709 58.709 61.803 -3.094 RESID 47 (T): CB 67.971 67.971 69.439 -1.468 RESID 47 (T): H 8.053 8.053 7.962 0.091 RESID 48 (N): N 117.468 117.468 116.575 0.893 RESID 48 (N): HA 4.335 4.335 4.212 0.123 RESID 48 (N): C 171.106 171.106 174.486 -3.380 RESID 48 (N): CA 52.130 52.130 54.525 -2.394 RESID 48 (N): CB 35.645 35.645 37.217 -1.572 RESID 48 (N): H 8.230 8.230 8.673 -0.443 RESID 49 (K): N 117.523 117.523 119.311 -1.788 RESID 49 (K): HA 4.296 4.296 4.199 0.097 RESID 49 (K): C 173.910 173.910 177.344 -3.434 RESID 49 (K): CA 52.763 52.763 57.307 -4.544 RESID 49 (K): CB 31.039 31.039 33.089 -2.050 RESID 49 (K): H 7.517 7.517 7.674 -0.157 RESID 50 (S): N 115.960 115.960 118.217 -2.257 RESID 50 (S): HA 4.197 4.197 4.566 -0.369 RESID 50 (S): C 173.417 173.417 175.986 -2.569 RESID 50 (S): CA 55.614 55.614 58.937 -3.323 RESID 50 (S): CB 61.524 61.524 63.554 -2.030 RESID 50 (S): H 8.705 8.705 8.495 0.210 RESID 51 (R): N 124.058 124.058 123.202 0.856 RESID 51 (R): HA 4.308 4.308 4.292 0.016 RESID 51 (R): C 174.657 174.657 177.326 -2.669 RESID 51 (R): CA 53.393 53.393 56.188 -2.795 RESID 51 (R): CB 28.779 28.779 30.202 -1.423 RESID 51 (R): H 9.023 9.023 8.645 0.378 RESID 52 (G): N 106.703 106.703 106.132 0.571 RESID 52 (G): C 168.863 168.863 173.235 -4.372 RESID 52 (G): CA 42.919 42.919 45.567 -2.648 RESID 52 (G): H 9.129 9.129 8.654 0.475 RESID 53 (F): N 112.307 112.307 115.710 -3.403 RESID 53 (F): HA 5.243 5.243 5.446 -0.203 RESID 53 (F): C 169.552 169.552 172.746 -3.194 RESID 53 (F): CA 52.095 52.095 54.817 -2.722 RESID 53 (F): CB 38.914 38.914 41.653 -2.739 RESID 53 (F): H 6.845 6.845 7.285 -0.440 RESID 54 (A): N 120.987 120.987 120.346 0.641 RESID 54 (A): HA 4.894 4.894 4.295 0.599 RESID 54 (A): C 171.062 171.062 174.242 -3.180 RESID 54 (A): CA 47.049 47.049 51.389 -4.340 RESID 54 (A): CB 22.826 22.826 22.488 0.338 RESID 54 (A): H 8.970 8.970 8.585 0.385 RESID 55 (F): N 114.157 114.157 119.558 -5.401 RESID 55 (F): HA 5.768 5.768 4.889 0.879 RESID 55 (F): C 173.605 173.605 172.813 0.792 RESID 55 (F): CA 53.080 53.080 56.638 -3.558 RESID 55 (F): CB 40.029 40.029 42.998 -2.970 RESID 55 (F): H 8.837 8.837 8.529 0.308 RESID 56 (V): N 123.812 123.812 122.926 0.886 RESID 56 (V): HA 4.474 4.474 4.213 0.261 RESID 56 (V): C 171.401 171.401 173.256 -1.855 RESID 56 (V): CA 57.848 57.848 58.948 -1.100 RESID 56 (V): CB 32.527 32.527 35.064 -2.537 RESID 56 (V): H 8.558 8.558 8.182 0.376 RESID 57 (T): N 123.000 123.000 116.849 6.151 RESID 57 (T): HA 4.974 4.974 4.955 0.019 RESID 57 (T): C 171.340 171.340 173.315 -1.975 RESID 57 (T): CA 58.659 58.659 60.948 -2.289 RESID 57 (T): CB 66.662 66.662 72.223 -5.561 RESID 57 (T): H 8.808 8.808 7.705 1.103 RESID 58 (F): N 128.385 128.385 120.019 8.366 RESID 58 (F): HA 4.683 4.683 4.879 -0.196 RESID 58 (F): C 172.367 172.367 175.997 -3.630 RESID 58 (F): CA 55.449 55.449 56.265 -0.816 RESID 58 (F): CB 37.909 37.909 42.003 -4.094 RESID 58 (F): H 8.835 8.835 7.955 0.880 RESID 59 (E): N 121.627 121.627 120.603 1.024 RESID 59 (E): HA 3.766 3.766 4.144 -0.378 RESID 59 (E): C 173.666 173.666 175.854 -2.188 RESID 59 (E): CA 56.293 56.293 58.535 -2.242 RESID 59 (E): CB 27.787 27.787 30.685 -2.898 RESID 59 (E): H 8.067 8.067 8.907 -0.840 RESID 60 (S): N 112.302 112.302 112.047 0.255 RESID 60 (S): HA 5.163 5.163 4.917 0.246 RESID 60 (S): CA 50.137 50.137 55.060 -4.923 RESID 60 (S): CB 61.350 61.350 65.155 -3.805 RESID 60 (S): H 9.333 9.333 7.544 1.789 RESID 61 (P): HA 3.998 3.998 4.460 -0.462 RESID 61 (P): CA 61.850 61.850 63.839 -1.989 RESID 61 (P): CB 29.391 29.391 32.164 -2.773 RESID 62 (A): N 121.088 121.088 122.942 -1.854 RESID 62 (A): HA 3.932 3.932 4.064 -0.132 RESID 62 (A): C 176.826 176.826 179.223 -2.397 RESID 62 (A): CA 52.266 52.266 54.523 -2.256 RESID 62 (A): CB 15.618 15.618 18.299 -2.680 RESID 62 (A): H 7.821 7.821 8.239 -0.417 RESID 63 (D): N 120.099 120.099 119.652 0.447 RESID 63 (D): HA 4.092 4.092 4.108 -0.016 RESID 63 (D): C 174.505 174.505 177.306 -2.801 RESID 63 (D): CA 53.809 53.809 57.123 -3.314 RESID 63 (D): CB 37.374 37.374 39.064 -1.690 RESID 63 (D): H 6.960 6.960 8.258 -1.298 RESID 64 (A): N 119.533 119.533 118.319 1.214 RESID 64 (A): HA 3.141 3.141 4.362 -1.221 RESID 64 (A): C 176.037 176.037 177.404 -1.367 RESID 64 (A): CA 51.399 51.399 53.252 -1.853 RESID 64 (A): CB 15.565 15.565 18.503 -2.938 RESID 64 (A): H 6.771 6.771 7.440 -0.669 RESID 65 (K): N 117.395 117.395 117.275 0.120 RESID 65 (K): HA 3.727 3.727 4.234 -0.507 RESID 65 (K): C 176.716 176.716 177.729 -1.013 RESID 65 (K): CA 56.684 56.684 58.590 -1.906 RESID 65 (K): CB 29.183 29.183 33.296 -4.113 RESID 65 (K): H 7.478 7.478 7.686 -0.208 RESID 66 (D): N 120.839 120.839 120.164 0.675 RESID 66 (D): HA 4.183 4.183 4.528 -0.345 RESID 66 (D): C 175.111 175.111 177.747 -2.636 RESID 66 (D): CA 54.430 54.430 57.147 -2.717 RESID 66 (D): CB 37.720 37.720 41.763 -4.043 RESID 66 (D): H 7.403 7.403 7.542 -0.139 RESID 67 (A): N 122.056 122.056 121.550 0.506 RESID 67 (A): HA 2.160 2.160 3.160 -1.000 RESID 67 (A): C 176.448 176.448 179.456 -3.008 RESID 67 (A): CA 51.299 51.299 54.555 -3.256 RESID 67 (A): CB 17.253 17.253 17.973 -0.720 RESID 67 (A): H 7.737 7.737 8.233 -0.496 RESID 68 (A): N 118.624 118.624 119.634 -1.010 RESID 68 (A): HA 3.699 3.699 4.127 -0.428 RESID 68 (A): C 176.619 176.619 178.278 -1.659 RESID 68 (A): CA 52.280 52.280 54.389 -2.109 RESID 68 (A): CB 14.849 14.849 18.530 -3.681 RESID 68 (A): H 8.108 8.108 8.143 -0.035 RESID 69 (R): N 116.265 116.265 118.209 -1.944 RESID 69 (R): HA 3.932 3.932 4.140 -0.208 RESID 69 (R): C 175.857 175.857 178.677 -2.820 RESID 69 (R): CA 55.734 55.734 58.870 -3.136 RESID 69 (R): CB 27.249 27.249 30.700 -3.450 RESID 69 (R): H 7.599 7.599 7.642 -0.043 RESID 70 (D): N 116.202 116.202 119.642 -3.440 RESID 70 (D): HA 4.555 4.555 4.563 -0.008 RESID 70 (D): C 174.867 174.867 177.292 -2.425 RESID 70 (D): CA 53.314 53.314 57.006 -3.692 RESID 70 (D): CB 39.839 39.839 41.193 -1.354 RESID 70 (D): H 7.657 7.657 8.500 -0.843 RESID 71 (M): N 111.561 111.561 115.173 -3.612 RESID 71 (M): HA 4.742 4.742 4.495 0.247 RESID 71 (M): C 175.174 175.174 175.799 -0.625 RESID 71 (M): CA 50.378 50.378 55.829 -5.451 RESID 71 (M): CB 29.047 29.047 33.285 -4.238 RESID 71 (M): H 8.069 8.069 7.461 0.608 RESID 72 (N): N 116.196 116.196 118.346 -2.150 RESID 72 (N): HA 4.281 4.281 4.786 -0.505 RESID 72 (N): C 173.812 173.812 177.014 -3.202 RESID 72 (N): CA 53.826 53.826 54.793 -0.967 RESID 72 (N): CB 35.885 35.885 39.456 -3.571 RESID 72 (N): H 7.442 7.442 7.491 -0.049 RESID 73 (G): N 116.956 116.956 112.143 4.813 RESID 73 (G): C 171.629 171.629 174.265 -2.636 RESID 73 (G): CA 43.091 43.091 46.172 -3.081 RESID 73 (G): H 8.884 8.884 8.796 0.088 RESID 74 (K): N 120.829 120.829 120.669 0.160 RESID 74 (K): HA 4.240 4.240 4.248 -0.008 RESID 74 (K): C 172.132 172.132 176.046 -3.914 RESID 74 (K): CA 52.333 52.333 56.137 -3.804 RESID 74 (K): CB 30.131 30.131 33.428 -3.297 RESID 74 (K): H 7.797 7.797 7.692 0.105 RESID 75 (S): N 112.883 112.883 115.734 -2.851 RESID 75 (S): HA 4.940 4.940 5.181 -0.241 RESID 75 (S): C 171.838 171.838 173.507 -1.669 RESID 75 (S): CA 54.722 54.722 56.736 -2.014 RESID 75 (S): CB 61.242 61.242 64.718 -3.476 RESID 75 (S): H 8.037 8.037 8.262 -0.225 RESID 76 (L): N 127.669 127.669 125.451 2.218 RESID 76 (L): HA 4.436 4.436 4.708 -0.272 RESID 76 (L): C 173.849 173.849 175.940 -2.091 RESID 76 (L): CA 51.775 51.775 55.665 -3.890 RESID 76 (L): CB 41.886 41.886 44.393 -2.507 RESID 76 (L): H 8.988 8.988 8.509 0.479 RESID 77 (D): N 129.054 129.054 127.066 1.988 RESID 77 (D): HA 4.174 4.174 4.312 -0.138 RESID 77 (D): C 173.415 173.415 176.324 -2.909 RESID 77 (D): CA 52.876 52.876 55.353 -2.477 RESID 77 (D): CB 36.413 36.413 40.055 -3.642 RESID 77 (D): H 9.523 9.523 9.176 0.347 RESID 78 (G): N 101.915 101.915 104.152 -2.237 RESID 78 (G): C 170.989 170.989 174.055 -3.066 RESID 78 (G): CA 42.769 42.769 45.245 -2.476 RESID 78 (G): H 8.396 8.396 8.159 0.237 RESID 79 (K): N 119.791 119.791 122.474 -2.683 RESID 79 (K): HA 4.546 4.546 4.532 0.014 RESID 79 (K): C 171.513 171.513 175.595 -4.082 RESID 79 (K): CA 50.277 50.277 54.009 -3.732 RESID 79 (K): CB 31.955 31.955 32.666 -0.711 RESID 79 (K): H 7.269 7.269 7.785 -0.516 RESID 80 (A): N 125.002 125.002 129.271 -4.269 RESID 80 (A): HA 4.365 4.365 4.393 -0.028 RESID 80 (A): C 175.007 175.007 177.067 -2.060 RESID 80 (A): CA 48.381 48.381 52.669 -4.288 RESID 80 (A): CB 15.215 15.215 18.658 -3.443 RESID 80 (A): H 8.235 8.235 8.920 -0.685 RESID 81 (I): N 119.947 119.947 118.437 1.510 RESID 81 (I): HA 4.614 4.614 4.931 -0.317 RESID 81 (I): C 172.389 172.389 174.782 -2.393 RESID 81 (I): CA 57.921 57.921 59.365 -1.444 RESID 81 (I): CB 37.547 37.547 40.984 -3.438 RESID 81 (I): H 8.204 8.204 8.632 -0.428 RESID 82 (K): N 123.700 123.700 120.616 3.084 RESID 82 (K): HA 4.846 4.846 4.808 0.038 RESID 82 (K): C 172.571 172.571 174.842 -2.271 RESID 82 (K): CA 51.341 51.341 54.889 -3.548 RESID 82 (K): CB 31.948 31.948 36.116 -4.168 RESID 82 (K): H 8.460 8.460 8.246 0.214 RESID 83 (V): N 123.707 123.707 121.779 1.928 RESID 83 (V): HA 5.068 5.068 5.111 -0.043 RESID 83 (V): C 171.831 171.831 175.137 -3.306 RESID 83 (V): CA 57.954 57.954 60.774 -2.820 RESID 83 (V): CB 31.979 31.979 34.095 -2.116 RESID 83 (V): H 8.653 8.653 8.585 0.068 RESID 84 (E): N 123.150 123.150 124.900 -1.750 RESID 84 (E): HA 4.684 4.684 4.808 -0.124 RESID 84 (E): C 172.141 172.141 174.805 -2.664 RESID 84 (E): CA 51.305 51.305 54.038 -2.733 RESID 84 (E): CB 31.690 31.690 33.279 -1.589 RESID 84 (E): H 8.977 8.977 9.125 -0.148 RESID 85 (Q): N 121.740 121.740 118.926 2.814 RESID 85 (Q): HA 4.249 4.249 4.745 -0.496 RESID 85 (Q): C 173.263 173.263 175.796 -2.533 RESID 85 (Q): CA 54.257 54.257 54.892 -0.635 RESID 85 (Q): CB 26.519 26.519 29.652 -3.133 RESID 85 (Q): H 8.835 8.835 8.732 0.102 RESID 86 (A): N 127.885 127.885 130.837 -2.952 RESID 86 (A): HA 4.434 4.434 4.415 0.019 RESID 86 (A): C 174.487 174.487 176.121 -1.634 RESID 86 (A): CA 50.016 50.016 52.358 -2.342 RESID 86 (A): CB 16.340 16.340 17.436 -1.096 RESID 86 (A): H 8.608 8.608 8.805 -0.197 RESID 87 (T): N 113.372 113.372 113.849 -0.477 RESID 87 (T): HA 4.339 4.339 4.619 -0.280 RESID 87 (T): C 171.331 171.331 172.941 -1.610 RESID 87 (T): CA 58.219 58.219 61.313 -3.094 RESID 87 (T): CB 67.397 67.397 70.085 -2.688 RESID 87 (T): H 8.271 8.271 7.896 0.375 RESID 88 (K): N 123.502 123.502 121.956 1.546 RESID 88 (K): HA 4.473 4.473 4.770 -0.297 RESID 88 (K): CA 51.611 51.611 53.623 -2.011 RESID 88 (K): CB 29.867 29.867 33.017 -3.150 RESID 88 (K): H 8.203 8.203 8.291 -0.088 RESID 89 (P): HA 4.194 4.194 4.482 -0.288 RESID 89 (P): C 173.726 173.726 176.688 -2.962 RESID 89 (P): CA 60.070 60.070 64.330 -4.260 RESID 89 (P): CB 29.315 29.315 32.317 -3.002 RESID 90 (S): N 115.260 115.260 114.120 1.140 RESID 90 (S): HA 4.229 4.229 4.585 -0.356 RESID 90 (S): C 171.123 171.123 172.856 -1.733 RESID 90 (S): CA 55.017 55.017 57.964 -2.947 RESID 90 (S): CB 60.977 60.977 63.782 -2.805 RESID 90 (S): H 7.991 7.991 8.019 -0.028 RESID 91 (F): N 121.128 121.128 122.947 -1.819 RESID 91 (F): HA 4.527 4.527 4.445 0.082 RESID 91 (F): C 171.798 171.798 176.099 -4.301 RESID 91 (F): CA 54.467 54.467 57.305 -2.838 RESID 91 (F): CB 37.008 37.008 39.396 -2.388 RESID 91 (F): H 8.004 8.004 8.457 -0.453 N HA C CA CB H RESID 3 (M): 0.232 -0.468 -1.319 -2.972 -4.312 0.138 RESID 4 (V): -0.419 -0.445 -2.457 -3.155 -1.925 -0.234 RESID 5 (E): 2.393 -0.218 -2.624 -2.687 -1.948 0.135 RESID 6 (A): 0.880 -0.425 -1.683 -1.903 -3.035 0.541 RESID 7 (D): -2.720 -0.545 -2.383 -2.812 -4.015 -0.395 RESID 8 (R): -1.275 -0.616 ----- 1.133 -4.551 -0.445 RESID 9 (P): ----- -0.081 -3.006 -2.401 -2.520 ----- RESID 10 (G): -1.783 ----- -3.665 -1.838 ----- 0.208 RESID 11 (K): 0.927 0.406 -3.892 -3.692 -1.283 -0.004 RESID 12 (L): 3.549 -0.089 -3.452 -2.750 -1.996 0.537 RESID 13 (F): 2.297 -0.238 -3.591 -2.904 -4.929 0.210 RESID 14 (I): 3.956 -0.567 -3.457 -4.370 -5.741 -0.063 RESID 15 (G): -0.335 ----- -3.715 -3.047 ----- 0.007 RESID 16 (G): -0.666 ----- -2.966 -2.998 ----- -0.507 RESID 17 (L): -4.895 -0.197 -1.214 -3.778 -1.825 -0.299 RESID 18 (N): 1.958 -0.351 -0.031 -2.768 -4.467 0.750 RESID 19 (T): 9.903 -0.573 -3.154 -1.437 -3.415 0.156 RESID 20 (E): -1.054 -0.304 -1.151 -1.995 -3.401 0.572 RESID 21 (T): 1.605 -0.320 -1.575 -2.503 -4.227 -0.282 RESID 22 (N): 7.013 -0.107 -3.808 -4.374 -4.746 -0.171 RESID 23 (E): -3.755 -0.448 ----- -1.631 -3.571 1.333 RESID 24 (K): 0.904 -0.291 -1.431 -3.231 -2.241 -0.368 RESID 25 (A): 0.743 -0.027 -1.607 -2.577 -2.017 -0.033 RESID 26 (L): -2.117 0.022 -2.757 -2.604 -1.950 -0.152 RESID 27 (E): -0.207 -0.297 -2.612 -2.995 -2.130 0.024 RESID 28 (A): -0.536 -0.140 -1.547 -2.756 -3.045 0.439 RESID 29 (V): -2.477 0.187 -3.265 -4.021 -1.927 -0.205 RESID 30 (F): -0.921 -0.494 -3.249 0.530 -4.475 -0.020 RESID 31 (G): 0.941 ----- -2.859 -2.875 ----- -0.416 RESID 32 (K): -1.624 -0.239 -1.418 -2.871 -2.108 -1.357 RESID 33 (Y): -3.031 -0.459 -2.958 -1.204 -4.104 -0.080 RESID 34 (G): -2.540 ----- -4.017 -3.757 ----- -0.159 RESID 35 (R): -4.207 -0.727 -0.601 -0.701 -5.347 -0.577 RESID 36 (I): 4.362 -0.531 -2.881 -3.850 -2.336 -0.089 RESID 37 (V): 2.358 -0.368 -2.487 -2.202 -2.845 0.151 RESID 38 (E): -2.482 -0.163 -3.358 -2.385 -1.377 -0.917 RESID 39 (V): 2.817 0.217 -3.720 -2.310 -3.130 0.138 RESID 40 (L): 1.269 0.014 -2.890 -2.667 -2.672 0.050 RESID 41 (L): 2.928 -0.095 -2.689 -3.607 -2.556 0.624 RESID 42 (M): 1.216 -0.263 -2.398 -1.490 -4.406 -0.279 RESID 43 (K): -1.719 -0.092 -2.065 -3.335 -1.977 -0.147 RESID 44 (D): 0.920 -0.055 -0.299 -4.112 -2.015 -0.160 RESID 45 (R): 4.158 -0.522 -0.420 -0.132 -2.134 0.381 RESID 46 (E): -6.438 -0.178 0.046 -1.454 -2.916 -0.215 RESID 47 (T): -4.889 -0.288 -0.828 -3.094 -1.468 0.091 RESID 48 (N): 0.893 0.123 -3.380 -2.394 -1.572 -0.443 RESID 49 (K): -1.788 0.097 -3.434 -4.544 -2.050 -0.157 RESID 50 (S): -2.257 -0.369 -2.569 -3.323 -2.030 0.210 RESID 51 (R): 0.856 0.016 -2.669 -2.795 -1.423 0.378 RESID 52 (G): 0.571 ----- -4.372 -2.648 ----- 0.475 RESID 53 (F): -3.403 -0.203 -3.194 -2.722 -2.739 -0.440 RESID 54 (A): 0.641 0.599 -3.180 -4.340 0.338 0.385 RESID 55 (F): -5.401 0.879 0.792 -3.558 -2.970 0.308 RESID 56 (V): 0.886 0.261 -1.855 -1.100 -2.537 0.376 RESID 57 (T): 6.151 0.019 -1.975 -2.289 -5.561 1.103 RESID 58 (F): 8.366 -0.196 -3.630 -0.816 -4.094 0.880 RESID 59 (E): 1.024 -0.378 -2.188 -2.242 -2.898 -0.840 RESID 60 (S): 0.255 0.246 ----- -4.923 -3.805 1.789 RESID 61 (P): ----- -0.462 ----- -1.989 -2.773 ----- RESID 62 (A): -1.854 -0.132 -2.397 -2.256 -2.680 -0.417 RESID 63 (D): 0.447 -0.016 -2.801 -3.314 -1.690 -1.298 RESID 64 (A): 1.214 -1.221 -1.367 -1.853 -2.938 -0.669 RESID 65 (K): 0.120 -0.507 -1.013 -1.906 -4.113 -0.208 RESID 66 (D): 0.675 -0.345 -2.636 -2.717 -4.043 -0.139 RESID 67 (A): 0.506 -1.000 -3.008 -3.256 -0.720 -0.496 RESID 68 (A): -1.010 -0.428 -1.659 -2.109 -3.681 -0.035 RESID 69 (R): -1.944 -0.208 -2.820 -3.136 -3.450 -0.043 RESID 70 (D): -3.440 -0.008 -2.425 -3.692 -1.354 -0.843 RESID 71 (M): -3.612 0.247 -0.625 -5.451 -4.238 0.608 RESID 72 (N): -2.150 -0.505 -3.202 -0.967 -3.571 -0.049 RESID 73 (G): 4.813 ----- -2.636 -3.081 ----- 0.088 RESID 74 (K): 0.160 -0.008 -3.914 -3.804 -3.297 0.105 RESID 75 (S): -2.851 -0.241 -1.669 -2.014 -3.476 -0.225 RESID 76 (L): 2.218 -0.272 -2.091 -3.890 -2.507 0.479 RESID 77 (D): 1.988 -0.138 -2.909 -2.477 -3.642 0.347 RESID 78 (G): -2.237 ----- -3.066 -2.476 ----- 0.237 RESID 79 (K): -2.683 0.014 -4.082 -3.732 -0.711 -0.516 RESID 80 (A): -4.269 -0.028 -2.060 -4.288 -3.443 -0.685 RESID 81 (I): 1.510 -0.317 -2.393 -1.444 -3.438 -0.428 RESID 82 (K): 3.084 0.038 -2.271 -3.548 -4.168 0.214 RESID 83 (V): 1.928 -0.043 -3.306 -2.820 -2.116 0.068 RESID 84 (E): -1.750 -0.124 -2.664 -2.733 -1.589 -0.148 RESID 85 (Q): 2.814 -0.496 -2.533 -0.635 -3.133 0.102 RESID 86 (A): -2.952 0.019 -1.634 -2.342 -1.096 -0.197 RESID 87 (T): -0.477 -0.280 -1.610 -3.094 -2.688 0.375 RESID 88 (K): 1.546 -0.297 ----- -2.011 -3.150 -0.088 RESID 89 (P): ----- -0.288 -2.962 -4.260 -3.002 ----- RESID 90 (S): 1.140 -0.356 -1.733 -2.947 -2.805 -0.028 RESID 91 (F): -1.819 0.082 -4.301 -2.838 -2.388 -0.453 DATA CS_STAT_INFO N RMS: 2.949 ppm Count: 86 Average Difference: -0.060 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 82 Average Difference: 0.206 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 2.662 ppm Count: 85 Average Difference: 2.442 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 2.915 ppm Count: 90 Average Difference: 2.692 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 3.134 ppm Count: 82 Average Difference: 2.907 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 86 Average Difference: 0.016 +/- 0.501 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 5.407 -0.811 RESID 2 (H): C 171.930 171.930 174.822 -2.892 RESID 2 (H): CA 52.879 52.879 55.680 -2.801 RESID 2 (H): CB 27.693 27.693 31.801 -4.108 RESID 3 (M): N 122.778 122.778 120.476 2.302 RESID 3 (M): HA 4.365 4.365 4.635 -0.270 RESID 3 (M): C 173.051 173.051 173.726 -0.675 RESID 3 (M): CA 52.457 52.457 55.090 -2.634 RESID 3 (M): CB 30.267 30.267 35.068 -4.801 RESID 3 (M): H 8.407 8.407 8.398 0.009 RESID 4 (V): N 121.985 121.985 121.555 0.430 RESID 4 (V): HA 3.992 3.992 4.375 -0.383 RESID 4 (V): C 173.161 173.161 175.277 -2.116 RESID 4 (V): CA 59.189 59.189 62.772 -3.583 RESID 4 (V): CB 30.313 30.313 32.648 -2.334 RESID 4 (V): H 8.170 8.170 8.663 -0.493 RESID 5 (E): N 124.990 124.990 123.283 1.707 RESID 5 (E): HA 4.162 4.162 4.527 -0.365 RESID 5 (E): C 173.208 173.208 175.172 -1.964 RESID 5 (E): CA 53.271 53.271 55.903 -2.632 RESID 5 (E): CB 27.861 27.861 29.166 -1.305 RESID 5 (E): H 8.469 8.469 8.503 -0.034 RESID 6 (A): N 124.750 124.750 126.836 -2.086 RESID 6 (A): HA 4.135 4.135 4.657 -0.522 RESID 6 (A): C 174.516 174.516 175.766 -1.250 RESID 6 (A): CA 49.571 49.571 51.883 -2.312 RESID 6 (A): CB 16.604 16.604 20.638 -4.034 RESID 6 (A): H 8.229 8.229 8.201 0.028 RESID 7 (D): N 119.477 119.477 118.397 1.080 RESID 7 (D): HA 4.430 4.430 4.812 -0.382 RESID 7 (D): C 173.005 173.005 174.882 -1.877 RESID 7 (D): CA 51.032 51.032 53.636 -2.604 RESID 7 (D): CB 38.658 38.658 42.480 -3.822 RESID 7 (D): H 8.172 8.172 8.037 0.135 RESID 8 (R): N 121.454 121.454 121.117 0.337 RESID 8 (R): HA 4.103 4.103 4.686 -0.583 RESID 8 (R): CA 54.708 54.708 55.438 -0.730 RESID 8 (R): CB 27.813 27.813 31.518 -3.705 RESID 8 (R): H 8.168 8.168 8.545 -0.377 RESID 9 (P): HA 4.413 4.413 4.588 -0.175 RESID 9 (P): C 174.662 174.662 175.494 -0.832 RESID 9 (P): CA 60.806 60.806 63.042 -2.236 RESID 9 (P): CB 29.471 29.471 30.328 -0.857 RESID 10 (G): N 108.287 108.287 109.107 -0.820 RESID 10 (G): C 169.715 169.715 172.713 -2.998 RESID 10 (G): CA 42.529 42.529 45.147 -2.618 RESID 10 (G): H 8.769 8.769 8.320 0.449 RESID 11 (K): N 122.177 122.177 122.822 -0.645 RESID 11 (K): HA 4.864 4.864 4.867 -0.003 RESID 11 (K): C 172.419 172.419 175.277 -2.858 RESID 11 (K): CA 53.417 53.417 55.931 -2.514 RESID 11 (K): CB 32.058 32.058 34.378 -2.320 RESID 11 (K): H 7.753 7.753 7.848 -0.095 RESID 12 (L): N 127.116 127.116 123.675 3.441 RESID 12 (L): HA 4.939 4.939 4.681 0.258 RESID 12 (L): C 173.185 173.185 175.503 -2.318 RESID 12 (L): CA 50.301 50.301 53.453 -3.152 RESID 12 (L): CB 42.075 42.075 45.317 -3.242 RESID 12 (L): H 9.465 9.465 7.921 1.544 RESID 13 (F): N 122.922 122.922 122.901 0.021 RESID 13 (F): HA 4.712 4.712 4.994 -0.282 RESID 13 (F): C 170.330 170.330 173.404 -3.074 RESID 13 (F): CA 54.041 54.041 57.004 -2.962 RESID 13 (F): CB 38.520 38.520 42.273 -3.753 RESID 13 (F): H 9.213 9.213 8.968 0.245 RESID 14 (I): N 128.128 128.128 127.590 0.538 RESID 14 (I): HA 4.815 4.815 5.352 -0.537 RESID 14 (I): C 171.441 171.441 174.871 -3.430 RESID 14 (I): CA 55.411 55.411 59.721 -4.310 RESID 14 (I): CB 36.448 36.448 41.122 -4.674 RESID 14 (I): H 8.304 8.304 8.100 0.204 RESID 15 (G): N 110.945 110.945 112.286 -1.341 RESID 15 (G): C 170.863 170.863 174.562 -3.699 RESID 15 (G): CA 40.913 40.913 43.632 -2.719 RESID 15 (G): H 8.965 8.965 8.827 0.138 RESID 16 (G): N 107.025 107.025 107.771 -0.746 RESID 16 (G): C 172.134 172.134 174.862 -2.728 RESID 16 (G): CA 42.862 42.862 45.901 -3.039 RESID 16 (G): H 7.865 7.865 8.228 -0.363 RESID 17 (L): N 115.104 115.104 119.720 -4.616 RESID 17 (L): HA 3.912 3.912 4.274 -0.362 RESID 17 (L): C 176.024 176.024 176.401 -0.377 RESID 17 (L): CA 51.583 51.583 54.292 -2.709 RESID 17 (L): CB 40.169 40.169 42.846 -2.677 RESID 17 (L): H 7.521 7.521 7.763 -0.242 RESID 18 (N): N 120.666 120.666 115.589 5.077 RESID 18 (N): HA 4.386 4.386 4.764 -0.378 RESID 18 (N): C 176.199 176.199 176.087 0.112 RESID 18 (N): CA 50.302 50.302 53.137 -2.835 RESID 18 (N): CB 35.692 35.692 39.048 -3.356 RESID 18 (N): H 9.528 9.528 8.493 1.035 RESID 19 (T): N 123.230 123.230 108.682 14.548 RESID 19 (T): HA 3.699 3.699 4.398 -0.699 RESID 19 (T): C 172.195 172.195 174.806 -2.611 RESID 19 (T): CA 62.512 62.512 63.194 -0.682 RESID 19 (T): CB 65.438 65.438 69.456 -4.018 RESID 19 (T): H 8.809 8.809 8.493 0.316 RESID 20 (E): N 118.055 118.055 120.385 -2.330 RESID 20 (E): HA 4.176 4.176 4.572 -0.396 RESID 20 (E): C 174.826 174.826 175.383 -0.557 RESID 20 (E): CA 53.181 53.181 55.751 -2.570 RESID 20 (E): CB 27.076 27.076 29.796 -2.720 RESID 20 (E): H 8.703 8.703 8.112 0.591 RESID 21 (T): N 119.209 119.209 114.465 4.744 RESID 21 (T): HA 3.930 3.930 4.533 -0.603 RESID 21 (T): C 171.688 171.688 172.671 -0.983 RESID 21 (T): CA 61.882 61.882 61.325 0.557 RESID 21 (T): CB 65.397 65.397 70.863 -5.466 RESID 21 (T): H 7.514 7.514 7.652 -0.138 RESID 22 (N): N 126.624 126.624 120.778 5.846 RESID 22 (N): HA 4.769 4.769 4.932 -0.163 RESID 22 (N): C 172.032 172.032 176.222 -4.190 RESID 22 (N): CA 47.706 47.706 52.088 -4.382 RESID 22 (N): CB 37.373 37.373 40.168 -2.795 RESID 22 (N): H 8.031 8.031 8.408 -0.377 RESID 23 (E): N 118.056 118.056 121.806 -3.750 RESID 23 (E): HA 3.567 3.567 3.849 -0.282 RESID 23 (E): CA 58.784 58.784 60.108 -1.324 RESID 23 (E): CB 25.862 25.862 29.536 -3.674 RESID 23 (E): H 10.151 10.151 8.902 1.249 RESID 24 (K): N 118.897 118.897 116.870 2.027 RESID 24 (K): HA 4.005 4.005 4.410 -0.405 RESID 24 (K): C 176.843 176.843 177.223 -0.380 RESID 24 (K): CA 55.731 55.731 58.094 -2.363 RESID 24 (K): CB 29.371 29.371 31.880 -2.509 RESID 24 (K): H 7.839 7.839 8.176 -0.337 RESID 25 (A): N 123.210 123.210 119.865 3.345 RESID 25 (A): HA 4.169 4.169 4.435 -0.266 RESID 25 (A): C 178.048 178.048 178.440 -0.392 RESID 25 (A): CA 51.868 51.868 53.065 -1.197 RESID 25 (A): CB 16.139 16.139 19.811 -3.672 RESID 25 (A): H 7.827 7.827 7.778 0.049 RESID 26 (L): N 116.466 116.466 120.579 -4.113 RESID 26 (L): HA 4.024 4.024 3.872 0.152 RESID 26 (L): C 176.375 176.375 178.772 -2.397 RESID 26 (L): CA 54.958 54.958 58.117 -3.159 RESID 26 (L): CB 39.701 39.701 41.677 -1.976 RESID 26 (L): H 7.652 7.652 8.015 -0.363 RESID 27 (E): N 119.789 119.789 119.424 0.365 RESID 27 (E): HA 3.591 3.591 3.882 -0.291 RESID 27 (E): C 176.206 176.206 178.722 -2.516 RESID 27 (E): CA 57.072 57.072 59.917 -2.845 RESID 27 (E): CB 27.067 27.067 29.229 -2.162 RESID 27 (E): H 8.480 8.480 8.055 0.425 RESID 28 (A): N 120.599 120.599 119.182 1.417 RESID 28 (A): HA 4.039 4.039 4.274 -0.235 RESID 28 (A): C 177.506 177.506 178.815 -1.309 RESID 28 (A): CA 51.907 51.907 54.022 -2.115 RESID 28 (A): CB 15.407 15.407 18.256 -2.849 RESID 28 (A): H 7.837 7.837 7.343 0.494 RESID 29 (V): N 115.536 115.536 118.126 -2.590 RESID 29 (V): HA 3.826 3.826 3.749 0.077 RESID 29 (V): C 174.998 174.998 177.966 -2.968 RESID 29 (V): CA 61.999 61.999 65.825 -3.826 RESID 29 (V): CB 29.878 29.878 31.950 -2.072 RESID 29 (V): H 7.626 7.626 7.446 0.180 RESID 30 (F): N 115.465 115.465 116.533 -1.068 RESID 30 (F): HA 4.482 4.482 5.104 -0.622 RESID 30 (F): C 174.725 174.725 177.903 -3.178 RESID 30 (F): CA 59.628 59.628 58.849 0.779 RESID 30 (F): CB 35.394 35.394 39.564 -4.170 RESID 30 (F): H 8.514 8.514 8.272 0.242 RESID 31 (G): N 108.299 108.299 108.552 -0.253 RESID 31 (G): C 172.455 172.455 174.855 -2.400 RESID 31 (G): CA 43.505 43.505 46.988 -3.483 RESID 31 (G): H 8.294 8.294 8.500 -0.206 RESID 32 (K): N 117.309 117.309 118.374 -1.065 RESID 32 (K): HA 3.926 3.926 4.018 -0.092 RESID 32 (K): C 174.779 174.779 176.861 -2.082 RESID 32 (K): CA 54.700 54.700 57.354 -2.654 RESID 32 (K): CB 28.935 28.935 31.852 -2.917 RESID 32 (K): H 6.846 6.846 7.942 -1.096 RESID 33 (Y): N 115.635 115.635 121.715 -6.080 RESID 33 (Y): HA 4.117 4.117 4.537 -0.420 RESID 33 (Y): C 171.935 171.935 175.144 -3.209 RESID 33 (Y): CA 56.609 56.609 57.755 -1.146 RESID 33 (Y): CB 35.735 35.735 36.603 -0.868 RESID 33 (Y): H 7.593 7.593 7.960 -0.367 RESID 34 (G): N 104.503 104.503 111.476 -6.973 RESID 34 (G): C 168.962 168.962 173.960 -4.998 RESID 34 (G): CA 41.563 41.563 45.352 -3.789 RESID 34 (G): H 7.253 7.253 7.716 -0.463 RESID 35 (R): N 116.679 116.679 122.991 -6.312 RESID 35 (R): HA 4.115 4.115 4.755 -0.640 RESID 35 (R): C 174.272 174.272 175.278 -1.006 RESID 35 (R): CA 54.785 54.785 54.937 -0.152 RESID 35 (R): CB 27.958 27.958 32.289 -4.331 RESID 35 (R): H 8.196 8.196 9.041 -0.845 RESID 36 (I): N 128.885 128.885 125.509 3.376 RESID 36 (I): HA 3.827 3.827 3.630 0.197 RESID 36 (I): C 173.725 173.725 176.596 -2.871 RESID 36 (I): CA 57.740 57.740 63.020 -5.280 RESID 36 (I): CB 37.006 37.006 38.326 -1.320 RESID 36 (I): H 8.760 8.760 8.800 -0.040 RESID 37 (V): N 122.612 122.612 119.563 3.049 RESID 37 (V): HA 4.083 4.083 4.424 -0.341 RESID 37 (V): C 172.917 172.917 175.025 -2.108 RESID 37 (V): CA 59.346 59.346 61.262 -1.916 RESID 37 (V): CB 30.375 30.375 33.450 -3.075 RESID 37 (V): H 8.751 8.751 8.421 0.330 RESID 38 (E): N 118.683 118.683 118.432 0.251 RESID 38 (E): HA 4.368 4.368 4.566 -0.198 RESID 38 (E): C 170.647 170.647 174.047 -3.400 RESID 38 (E): CA 53.636 53.636 56.213 -2.577 RESID 38 (E): CB 31.112 31.112 34.431 -3.318 RESID 38 (E): H 7.075 7.075 7.512 -0.437 RESID 39 (V): N 125.880 125.880 121.974 3.906 RESID 39 (V): HA 4.319 4.319 4.252 0.067 RESID 39 (V): C 170.693 170.693 174.111 -3.418 RESID 39 (V): CA 59.056 59.056 60.580 -1.524 RESID 39 (V): CB 31.077 31.077 35.150 -4.073 RESID 39 (V): H 8.509 8.509 8.452 0.057 RESID 40 (L): N 129.331 129.331 126.639 2.692 RESID 40 (L): HA 4.675 4.675 4.960 -0.285 RESID 40 (L): C 171.627 171.627 174.677 -3.050 RESID 40 (L): CA 50.744 50.744 54.194 -3.450 RESID 40 (L): CB 42.066 42.066 45.747 -3.681 RESID 40 (L): H 8.928 8.928 8.868 0.060 RESID 41 (L): N 128.574 128.574 128.658 -0.084 RESID 41 (L): HA 4.340 4.340 4.400 -0.060 RESID 41 (L): C 172.935 172.935 175.570 -2.635 RESID 41 (L): CA 50.876 50.876 54.606 -3.730 RESID 41 (L): CB 41.547 41.547 42.710 -1.163 RESID 41 (L): H 9.023 9.023 8.906 0.117 RESID 42 (M): N 125.617 125.617 124.431 1.186 RESID 42 (M): HA 4.357 4.357 4.302 0.055 RESID 42 (M): C 172.606 172.606 175.946 -3.340 RESID 42 (M): CA 51.857 51.857 54.756 -2.899 RESID 42 (M): CB 27.700 27.700 32.218 -4.518 RESID 42 (M): H 7.988 7.988 7.980 0.008 RESID 43 (K): N 121.956 121.956 119.512 2.444 RESID 43 (K): HA 4.759 4.759 4.521 0.238 RESID 43 (K): C 173.591 173.591 175.204 -1.613 RESID 43 (K): CA 51.608 51.608 55.342 -3.734 RESID 43 (K): CB 33.447 33.447 36.382 -2.935 RESID 43 (K): H 8.289 8.289 8.126 0.163 RESID 44 (D): N 123.608 123.608 121.805 1.803 RESID 44 (D): HA 4.471 4.471 4.771 -0.300 RESID 44 (D): C 174.790 174.790 176.937 -2.147 RESID 44 (D): CA 51.279 51.279 53.377 -2.098 RESID 44 (D): CB 40.177 40.177 43.209 -3.032 RESID 44 (D): H 8.693 8.693 8.677 0.016 RESID 45 (R): N 126.884 126.884 122.820 4.064 RESID 45 (R): HA 3.976 3.976 3.991 -0.015 RESID 45 (R): C 174.578 174.578 178.450 -3.872 RESID 45 (R): CA 55.637 55.637 59.497 -3.860 RESID 45 (R): CB 27.544 27.544 30.370 -2.826 RESID 45 (R): H 8.875 8.875 8.705 0.170 RESID 46 (E): N 117.313 117.313 118.810 -1.497 RESID 46 (E): HA 4.182 4.182 4.129 0.053 RESID 46 (E): C 175.625 175.625 177.476 -1.851 RESID 46 (E): CA 55.628 55.628 58.817 -3.189 RESID 46 (E): CB 27.597 27.597 29.760 -2.163 RESID 46 (E): H 8.561 8.561 8.356 0.205 RESID 47 (T): N 107.019 107.019 109.658 -2.639 RESID 47 (T): HA 4.277 4.277 4.366 -0.089 RESID 47 (T): C 173.242 173.242 173.431 -0.189 RESID 47 (T): CA 58.709 58.709 61.359 -2.650 RESID 47 (T): CB 67.971 67.971 68.737 -0.766 RESID 47 (T): H 8.053 8.053 7.760 0.293 RESID 48 (N): N 117.468 117.468 119.176 -1.708 RESID 48 (N): HA 4.335 4.335 4.490 -0.155 RESID 48 (N): C 171.106 171.106 174.931 -3.825 RESID 48 (N): CA 52.130 52.130 54.619 -2.489 RESID 48 (N): CB 35.645 35.645 37.300 -1.655 RESID 48 (N): H 8.230 8.230 7.995 0.235 RESID 49 (K): N 117.523 117.523 119.004 -1.481 RESID 49 (K): HA 4.296 4.296 4.190 0.106 RESID 49 (K): C 173.910 173.910 175.850 -1.940 RESID 49 (K): CA 52.763 52.763 56.788 -4.025 RESID 49 (K): CB 31.039 31.039 33.288 -2.249 RESID 49 (K): H 7.517 7.517 7.929 -0.412 RESID 50 (S): N 115.960 115.960 116.343 -0.383 RESID 50 (S): HA 4.197 4.197 4.458 -0.261 RESID 50 (S): C 173.417 173.417 175.257 -1.840 RESID 50 (S): CA 55.614 55.614 58.684 -3.070 RESID 50 (S): CB 61.524 61.524 63.708 -2.183 RESID 50 (S): H 8.705 8.705 8.692 0.013 RESID 51 (R): N 124.058 124.058 123.765 0.293 RESID 51 (R): HA 4.308 4.308 4.458 -0.150 RESID 51 (R): C 174.657 174.657 176.995 -2.338 RESID 51 (R): CA 53.393 53.393 56.449 -3.056 RESID 51 (R): CB 28.779 28.779 30.835 -2.056 RESID 51 (R): H 9.023 9.023 8.848 0.175 RESID 52 (G): N 106.703 106.703 106.822 -0.119 RESID 52 (G): C 168.863 168.863 173.350 -4.487 RESID 52 (G): CA 42.919 42.919 45.151 -2.232 RESID 52 (G): H 9.129 9.129 8.688 0.441 RESID 53 (F): N 112.307 112.307 116.171 -3.864 RESID 53 (F): HA 5.243 5.243 5.441 -0.198 RESID 53 (F): C 169.552 169.552 172.787 -3.235 RESID 53 (F): CA 52.095 52.095 54.246 -2.151 RESID 53 (F): CB 38.914 38.914 41.601 -2.687 RESID 53 (F): H 6.845 6.845 7.528 -0.683 RESID 54 (A): N 120.987 120.987 121.649 -0.662 RESID 54 (A): HA 4.894 4.894 4.415 0.479 RESID 54 (A): C 171.062 171.062 174.243 -3.181 RESID 54 (A): CA 47.049 47.049 50.658 -3.609 RESID 54 (A): CB 22.826 22.826 22.580 0.246 RESID 54 (A): H 8.970 8.970 8.752 0.218 RESID 55 (F): N 114.157 114.157 118.257 -4.100 RESID 55 (F): HA 5.768 5.768 4.870 0.898 RESID 55 (F): C 173.605 173.605 173.289 0.316 RESID 55 (F): CA 53.080 53.080 56.339 -3.259 RESID 55 (F): CB 40.029 40.029 43.558 -3.529 RESID 55 (F): H 8.837 8.837 8.603 0.234 RESID 56 (V): N 123.812 123.812 123.326 0.486 RESID 56 (V): HA 4.474 4.474 4.058 0.416 RESID 56 (V): C 171.401 171.401 173.765 -2.364 RESID 56 (V): CA 57.848 57.848 60.438 -2.590 RESID 56 (V): CB 32.527 32.527 35.915 -3.388 RESID 56 (V): H 8.558 8.558 7.799 0.759 RESID 57 (T): N 123.000 123.000 120.739 2.261 RESID 57 (T): HA 4.974 4.974 4.857 0.117 RESID 57 (T): C 171.340 171.340 173.667 -2.327 RESID 57 (T): CA 58.659 58.659 60.723 -2.064 RESID 57 (T): CB 66.662 66.662 69.332 -2.670 RESID 57 (T): H 8.808 8.808 8.378 0.430 RESID 58 (F): N 128.385 128.385 125.945 2.440 RESID 58 (F): HA 4.683 4.683 4.780 -0.097 RESID 58 (F): C 172.367 172.367 176.662 -4.295 RESID 58 (F): CA 55.449 55.449 57.114 -1.665 RESID 58 (F): CB 37.909 37.909 40.139 -2.230 RESID 58 (F): H 8.835 8.835 9.187 -0.352 RESID 59 (E): N 121.627 121.627 122.313 -0.686 RESID 59 (E): HA 3.766 3.766 4.048 -0.282 RESID 59 (E): C 173.666 173.666 176.632 -2.966 RESID 59 (E): CA 56.293 56.293 59.645 -3.352 RESID 59 (E): CB 27.787 27.787 30.562 -2.775 RESID 59 (E): H 8.067 8.067 8.967 -0.900 RESID 60 (S): N 112.302 112.302 112.266 0.036 RESID 60 (S): HA 5.163 5.163 4.926 0.237 RESID 60 (S): CA 50.137 50.137 55.240 -5.103 RESID 60 (S): CB 61.350 61.350 64.481 -3.131 RESID 60 (S): H 9.333 9.333 7.679 1.654 RESID 61 (P): HA 3.998 3.998 4.648 -0.650 RESID 61 (P): CA 61.850 61.850 64.871 -3.022 RESID 61 (P): CB 29.391 29.391 32.144 -2.753 RESID 62 (A): N 121.088 121.088 121.754 -0.666 RESID 62 (A): HA 3.932 3.932 4.041 -0.109 RESID 62 (A): C 176.826 176.826 179.043 -2.217 RESID 62 (A): CA 52.266 52.266 55.036 -2.770 RESID 62 (A): CB 15.618 15.618 17.875 -2.257 RESID 62 (A): H 7.821 7.821 8.260 -0.439 RESID 63 (D): N 120.099 120.099 119.796 0.303 RESID 63 (D): HA 4.092 4.092 4.296 -0.204 RESID 63 (D): C 174.505 174.505 178.128 -3.623 RESID 63 (D): CA 53.809 53.809 57.323 -3.514 RESID 63 (D): CB 37.374 37.374 39.951 -2.577 RESID 63 (D): H 6.960 6.960 8.558 -1.598 RESID 64 (A): N 119.533 119.533 119.341 0.192 RESID 64 (A): HA 3.141 3.141 3.404 -0.263 RESID 64 (A): C 176.037 176.037 179.055 -3.018 RESID 64 (A): CA 51.399 51.399 53.931 -2.532 RESID 64 (A): CB 15.565 15.565 18.392 -2.826 RESID 64 (A): H 6.771 6.771 7.529 -0.758 RESID 65 (K): N 117.395 117.395 119.745 -2.350 RESID 65 (K): HA 3.727 3.727 4.218 -0.491 RESID 65 (K): C 176.716 176.716 178.571 -1.855 RESID 65 (K): CA 56.684 56.684 59.075 -2.391 RESID 65 (K): CB 29.183 29.183 32.518 -3.335 RESID 65 (K): H 7.478 7.478 7.471 0.007 RESID 66 (D): N 120.839 120.839 119.820 1.019 RESID 66 (D): HA 4.183 4.183 4.348 -0.165 RESID 66 (D): C 175.111 175.111 178.121 -3.010 RESID 66 (D): CA 54.430 54.430 57.582 -3.152 RESID 66 (D): CB 37.720 37.720 40.824 -3.104 RESID 66 (D): H 7.403 7.403 8.079 -0.676 RESID 67 (A): N 122.056 122.056 120.540 1.516 RESID 67 (A): HA 2.160 2.160 3.129 -0.969 RESID 67 (A): C 176.448 176.448 179.111 -2.663 RESID 67 (A): CA 51.299 51.299 54.727 -3.428 RESID 67 (A): CB 17.253 17.253 17.884 -0.631 RESID 67 (A): H 7.737 7.737 8.161 -0.424 RESID 68 (A): N 118.624 118.624 117.669 0.955 RESID 68 (A): HA 3.699 3.699 4.103 -0.404 RESID 68 (A): C 176.619 176.619 178.127 -1.508 RESID 68 (A): CA 52.280 52.280 53.851 -1.571 RESID 68 (A): CB 14.849 14.849 18.954 -4.105 RESID 68 (A): H 8.108 8.108 7.288 0.820 RESID 69 (R): N 116.265 116.265 115.811 0.454 RESID 69 (R): HA 3.932 3.932 4.394 -0.462 RESID 69 (R): C 175.857 175.857 176.233 -0.376 RESID 69 (R): CA 55.734 55.734 56.631 -0.897 RESID 69 (R): CB 27.249 27.249 31.671 -4.421 RESID 69 (R): H 7.599 7.599 7.472 0.127 RESID 70 (D): N 116.202 116.202 120.517 -4.315 RESID 70 (D): HA 4.555 4.555 4.588 -0.033 RESID 70 (D): C 174.867 174.867 176.470 -1.603 RESID 70 (D): CA 53.314 53.314 55.702 -2.388 RESID 70 (D): CB 39.839 39.839 42.110 -2.271 RESID 70 (D): H 7.657 7.657 8.411 -0.754 RESID 71 (M): N 111.561 111.561 118.179 -6.618 RESID 71 (M): HA 4.742 4.742 4.334 0.408 RESID 71 (M): C 175.174 175.174 175.772 -0.598 RESID 71 (M): CA 50.378 50.378 56.816 -6.438 RESID 71 (M): CB 29.047 29.047 33.328 -4.281 RESID 71 (M): H 8.069 8.069 7.619 0.450 RESID 72 (N): N 116.196 116.196 117.285 -1.089 RESID 72 (N): HA 4.281 4.281 4.509 -0.228 RESID 72 (N): C 173.812 173.812 175.815 -2.003 RESID 72 (N): CA 53.826 53.826 55.124 -1.298 RESID 72 (N): CB 35.885 35.885 38.410 -2.525 RESID 72 (N): H 7.442 7.442 7.996 -0.554 RESID 73 (G): N 116.956 116.956 112.149 4.807 RESID 73 (G): C 171.629 171.629 174.216 -2.587 RESID 73 (G): CA 43.091 43.091 44.833 -1.742 RESID 73 (G): H 8.884 8.884 8.416 0.468 RESID 74 (K): N 120.829 120.829 121.480 -0.651 RESID 74 (K): HA 4.240 4.240 4.525 -0.285 RESID 74 (K): C 172.132 172.132 176.395 -4.263 RESID 74 (K): CA 52.333 52.333 55.695 -3.362 RESID 74 (K): CB 30.131 30.131 33.636 -3.505 RESID 74 (K): H 7.797 7.797 7.590 0.207 RESID 75 (S): N 112.883 112.883 116.054 -3.171 RESID 75 (S): HA 4.940 4.940 4.652 0.288 RESID 75 (S): C 171.838 171.838 174.466 -2.628 RESID 75 (S): CA 54.722 54.722 58.195 -3.473 RESID 75 (S): CB 61.242 61.242 64.287 -3.045 RESID 75 (S): H 8.037 8.037 8.365 -0.328 RESID 76 (L): N 127.669 127.669 124.851 2.818 RESID 76 (L): HA 4.436 4.436 4.625 -0.190 RESID 76 (L): C 173.849 173.849 175.909 -2.060 RESID 76 (L): CA 51.775 51.775 54.638 -2.863 RESID 76 (L): CB 41.886 41.886 43.368 -1.482 RESID 76 (L): H 8.988 8.988 8.796 0.192 RESID 77 (D): N 129.054 129.054 126.337 2.717 RESID 77 (D): HA 4.174 4.174 4.261 -0.087 RESID 77 (D): C 173.415 173.415 176.507 -3.092 RESID 77 (D): CA 52.876 52.876 55.689 -2.813 RESID 77 (D): CB 36.413 36.413 40.682 -4.269 RESID 77 (D): H 9.523 9.523 9.517 0.006 RESID 78 (G): N 101.915 101.915 103.399 -1.484 RESID 78 (G): C 170.989 170.989 174.007 -3.018 RESID 78 (G): CA 42.769 42.769 44.848 -2.079 RESID 78 (G): H 8.396 8.396 7.851 0.545 RESID 79 (K): N 119.791 119.791 122.341 -2.550 RESID 79 (K): HA 4.546 4.546 4.602 -0.056 RESID 79 (K): C 171.513 171.513 175.368 -3.855 RESID 79 (K): CA 50.277 50.277 53.924 -3.647 RESID 79 (K): CB 31.955 31.955 32.852 -0.897 RESID 79 (K): H 7.269 7.269 8.027 -0.758 RESID 80 (A): N 125.002 125.002 128.585 -3.583 RESID 80 (A): HA 4.365 4.365 4.513 -0.148 RESID 80 (A): C 175.007 175.007 176.927 -1.920 RESID 80 (A): CA 48.381 48.381 51.823 -3.442 RESID 80 (A): CB 15.215 15.215 18.293 -3.078 RESID 80 (A): H 8.235 8.235 8.817 -0.582 RESID 81 (I): N 119.947 119.947 119.970 -0.023 RESID 81 (I): HA 4.614 4.614 4.628 -0.014 RESID 81 (I): C 172.389 172.389 175.441 -3.052 RESID 81 (I): CA 57.921 57.921 60.855 -2.934 RESID 81 (I): CB 37.547 37.547 39.745 -2.198 RESID 81 (I): H 8.204 8.204 7.782 0.422 RESID 82 (K): N 123.700 123.700 119.318 4.382 RESID 82 (K): HA 4.846 4.846 4.675 0.171 RESID 82 (K): C 172.571 172.571 175.091 -2.520 RESID 82 (K): CA 51.341 51.341 54.047 -2.706 RESID 82 (K): CB 31.948 31.948 36.787 -4.839 RESID 82 (K): H 8.460 8.460 8.321 0.139 RESID 83 (V): N 123.707 123.707 123.393 0.314 RESID 83 (V): HA 5.068 5.068 5.158 -0.090 RESID 83 (V): C 171.831 171.831 175.229 -3.398 RESID 83 (V): CA 57.954 57.954 60.666 -2.712 RESID 83 (V): CB 31.979 31.979 33.550 -1.571 RESID 83 (V): H 8.653 8.653 8.487 0.166 RESID 84 (E): N 123.150 123.150 125.090 -1.940 RESID 84 (E): HA 4.684 4.684 4.808 -0.124 RESID 84 (E): C 172.141 172.141 174.540 -2.399 RESID 84 (E): CA 51.305 51.305 54.061 -2.756 RESID 84 (E): CB 31.690 31.690 33.678 -1.988 RESID 84 (E): H 8.977 8.977 9.387 -0.410 RESID 85 (Q): N 121.740 121.740 118.091 3.649 RESID 85 (Q): HA 4.249 4.249 4.620 -0.371 RESID 85 (Q): C 173.263 173.263 175.374 -2.111 RESID 85 (Q): CA 54.257 54.257 54.626 -0.369 RESID 85 (Q): CB 26.519 26.519 31.151 -4.632 RESID 85 (Q): H 8.835 8.835 8.571 0.264 RESID 86 (A): N 127.885 127.885 127.863 0.022 RESID 86 (A): HA 4.434 4.434 4.580 -0.146 RESID 86 (A): C 174.487 174.487 176.881 -2.394 RESID 86 (A): CA 50.016 50.016 52.170 -2.154 RESID 86 (A): CB 16.340 16.340 18.272 -1.932 RESID 86 (A): H 8.608 8.608 8.523 0.085 RESID 87 (T): N 113.372 113.372 116.442 -3.070 RESID 87 (T): HA 4.339 4.339 4.787 -0.448 RESID 87 (T): C 171.331 171.331 172.834 -1.503 RESID 87 (T): CA 58.219 58.219 61.293 -3.074 RESID 87 (T): CB 67.397 67.397 70.378 -2.981 RESID 87 (T): H 8.271 8.271 7.885 0.386 RESID 88 (K): N 123.502 123.502 120.226 3.276 RESID 88 (K): HA 4.473 4.473 4.720 -0.247 RESID 88 (K): CA 51.611 51.611 53.995 -2.384 RESID 88 (K): CB 29.867 29.867 33.568 -3.701 RESID 88 (K): H 8.203 8.203 8.243 -0.040 RESID 89 (P): HA 4.194 4.194 4.471 -0.277 RESID 89 (P): C 173.726 173.726 177.534 -3.808 RESID 89 (P): CA 60.070 60.070 63.855 -3.785 RESID 89 (P): CB 29.315 29.315 32.095 -2.780 RESID 90 (S): N 115.260 115.260 116.407 -1.147 RESID 90 (S): HA 4.229 4.229 4.465 -0.236 RESID 90 (S): C 171.123 171.123 172.951 -1.828 RESID 90 (S): CA 55.017 55.017 58.270 -3.253 RESID 90 (S): CB 60.977 60.977 61.658 -0.681 RESID 90 (S): H 7.991 7.991 8.347 -0.356 RESID 91 (F): N 121.128 121.128 122.622 -1.494 RESID 91 (F): HA 4.527 4.527 4.582 -0.055 RESID 91 (F): C 171.798 171.798 175.292 -3.494 RESID 91 (F): CA 54.467 54.467 57.422 -2.954 RESID 91 (F): CB 37.008 37.008 40.416 -3.408 RESID 91 (F): H 8.004 8.004 7.897 0.107 N HA C CA CB H RESID 3 (M): 2.302 -0.270 -0.675 -2.634 -4.801 0.009 RESID 4 (V): 0.430 -0.383 -2.116 -3.583 -2.334 -0.493 RESID 5 (E): 1.707 -0.365 -1.964 -2.632 -1.305 -0.034 RESID 6 (A): -2.086 -0.522 -1.250 -2.312 -4.034 0.028 RESID 7 (D): 1.080 -0.382 -1.877 -2.604 -3.822 0.135 RESID 8 (R): 0.337 -0.583 ----- -0.730 -3.705 -0.377 RESID 9 (P): ----- -0.175 -0.832 -2.236 -0.857 ----- RESID 10 (G): -0.820 ----- -2.998 -2.618 ----- 0.449 RESID 11 (K): -0.645 -0.003 -2.858 -2.514 -2.320 -0.095 RESID 12 (L): 3.441 0.258 -2.318 -3.152 -3.242 1.544 RESID 13 (F): 0.021 -0.282 -3.074 -2.962 -3.753 0.245 RESID 14 (I): 0.538 -0.537 -3.430 -4.310 -4.674 0.204 RESID 15 (G): -1.341 ----- -3.699 -2.719 ----- 0.138 RESID 16 (G): -0.746 ----- -2.728 -3.039 ----- -0.363 RESID 17 (L): -4.616 -0.362 -0.377 -2.709 -2.677 -0.242 RESID 18 (N): 5.077 -0.378 0.112 -2.835 -3.356 1.035 RESID 19 (T): 14.548 -0.699 -2.611 -0.682 -4.018 0.316 RESID 20 (E): -2.330 -0.396 -0.557 -2.570 -2.720 0.591 RESID 21 (T): 4.744 -0.603 -0.983 0.557 -5.466 -0.138 RESID 22 (N): 5.846 -0.163 -4.190 -4.382 -2.795 -0.377 RESID 23 (E): -3.750 -0.282 ----- -1.324 -3.674 1.249 RESID 24 (K): 2.027 -0.405 -0.380 -2.363 -2.509 -0.337 RESID 25 (A): 3.345 -0.266 -0.392 -1.197 -3.672 0.049 RESID 26 (L): -4.113 0.152 -2.397 -3.159 -1.976 -0.363 RESID 27 (E): 0.365 -0.291 -2.516 -2.845 -2.162 0.425 RESID 28 (A): 1.417 -0.235 -1.309 -2.115 -2.849 0.494 RESID 29 (V): -2.590 0.077 -2.968 -3.826 -2.072 0.180 RESID 30 (F): -1.068 -0.622 -3.178 0.779 -4.170 0.242 RESID 31 (G): -0.253 ----- -2.400 -3.483 ----- -0.206 RESID 32 (K): -1.065 -0.092 -2.082 -2.654 -2.917 -1.096 RESID 33 (Y): -6.080 -0.420 -3.209 -1.146 -0.868 -0.367 RESID 34 (G): -6.973 ----- -4.998 -3.789 ----- -0.463 RESID 35 (R): -6.312 -0.640 -1.006 -0.152 -4.331 -0.845 RESID 36 (I): 3.376 0.197 -2.871 -5.280 -1.320 -0.040 RESID 37 (V): 3.049 -0.341 -2.108 -1.916 -3.075 0.330 RESID 38 (E): 0.251 -0.198 -3.400 -2.577 -3.318 -0.437 RESID 39 (V): 3.906 0.067 -3.418 -1.524 -4.073 0.057 RESID 40 (L): 2.692 -0.285 -3.050 -3.450 -3.681 0.060 RESID 41 (L): -0.084 -0.060 -2.635 -3.730 -1.163 0.117 RESID 42 (M): 1.186 0.055 -3.340 -2.899 -4.518 0.008 RESID 43 (K): 2.444 0.238 -1.613 -3.734 -2.935 0.163 RESID 44 (D): 1.803 -0.300 -2.147 -2.098 -3.032 0.016 RESID 45 (R): 4.064 -0.015 -3.872 -3.860 -2.826 0.170 RESID 46 (E): -1.497 0.053 -1.851 -3.189 -2.163 0.205 RESID 47 (T): -2.639 -0.089 -0.189 -2.650 -0.766 0.293 RESID 48 (N): -1.708 -0.155 -3.825 -2.489 -1.655 0.235 RESID 49 (K): -1.481 0.106 -1.940 -4.025 -2.249 -0.412 RESID 50 (S): -0.383 -0.261 -1.840 -3.070 -2.183 0.013 RESID 51 (R): 0.293 -0.150 -2.338 -3.056 -2.056 0.175 RESID 52 (G): -0.119 ----- -4.487 -2.232 ----- 0.441 RESID 53 (F): -3.864 -0.198 -3.235 -2.151 -2.687 -0.683 RESID 54 (A): -0.662 0.479 -3.181 -3.609 0.246 0.218 RESID 55 (F): -4.100 0.898 0.316 -3.259 -3.529 0.234 RESID 56 (V): 0.486 0.416 -2.364 -2.590 -3.388 0.759 RESID 57 (T): 2.261 0.117 -2.327 -2.064 -2.670 0.430 RESID 58 (F): 2.440 -0.097 -4.295 -1.665 -2.230 -0.352 RESID 59 (E): -0.686 -0.282 -2.966 -3.352 -2.775 -0.900 RESID 60 (S): 0.036 0.237 ----- -5.103 -3.131 1.654 RESID 61 (P): ----- -0.650 ----- -3.022 -2.753 ----- RESID 62 (A): -0.666 -0.109 -2.217 -2.770 -2.257 -0.439 RESID 63 (D): 0.303 -0.204 -3.623 -3.514 -2.577 -1.598 RESID 64 (A): 0.192 -0.263 -3.018 -2.532 -2.826 -0.758 RESID 65 (K): -2.350 -0.491 -1.855 -2.391 -3.335 0.007 RESID 66 (D): 1.019 -0.165 -3.010 -3.152 -3.104 -0.676 RESID 67 (A): 1.516 -0.969 -2.663 -3.428 -0.631 -0.424 RESID 68 (A): 0.955 -0.404 -1.508 -1.571 -4.105 0.820 RESID 69 (R): 0.454 -0.462 -0.376 -0.897 -4.421 0.127 RESID 70 (D): -4.315 -0.033 -1.603 -2.388 -2.271 -0.754 RESID 71 (M): -6.618 0.408 -0.598 -6.438 -4.281 0.450 RESID 72 (N): -1.089 -0.228 -2.003 -1.298 -2.525 -0.554 RESID 73 (G): 4.807 ----- -2.587 -1.742 ----- 0.468 RESID 74 (K): -0.651 -0.285 -4.263 -3.362 -3.505 0.207 RESID 75 (S): -3.171 0.288 -2.628 -3.473 -3.045 -0.328 RESID 76 (L): 2.818 -0.190 -2.060 -2.863 -1.482 0.192 RESID 77 (D): 2.717 -0.087 -3.092 -2.813 -4.269 0.006 RESID 78 (G): -1.484 ----- -3.018 -2.079 ----- 0.545 RESID 79 (K): -2.550 -0.056 -3.855 -3.647 -0.897 -0.758 RESID 80 (A): -3.583 -0.148 -1.920 -3.442 -3.078 -0.582 RESID 81 (I): -0.023 -0.014 -3.052 -2.934 -2.198 0.422 RESID 82 (K): 4.382 0.171 -2.520 -2.706 -4.839 0.139 RESID 83 (V): 0.314 -0.090 -3.398 -2.712 -1.571 0.166 RESID 84 (E): -1.940 -0.124 -2.399 -2.756 -1.988 -0.410 RESID 85 (Q): 3.649 -0.371 -2.111 -0.369 -4.632 0.264 RESID 86 (A): 0.022 -0.146 -2.394 -2.154 -1.932 0.085 RESID 87 (T): -3.070 -0.448 -1.503 -3.074 -2.981 0.386 RESID 88 (K): 3.276 -0.247 ----- -2.384 -3.701 -0.040 RESID 89 (P): ----- -0.277 -3.808 -3.785 -2.780 ----- RESID 90 (S): -1.147 -0.236 -1.828 -3.253 -0.681 -0.356 RESID 91 (F): -1.494 -0.055 -3.494 -2.954 -3.408 0.107 DATA CS_STAT_INFO N RMS: 3.175 ppm Count: 86 Average Difference: -0.067 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 82 Average Difference: 0.185 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 2.641 ppm Count: 85 Average Difference: 2.394 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 2.915 ppm Count: 90 Average Difference: 2.691 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 3.075 ppm Count: 82 Average Difference: 2.859 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 86 Average Difference: -0.012 +/- 0.528 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.760 -0.164 RESID 2 (H): C 171.930 171.930 174.367 -2.437 RESID 2 (H): CA 52.879 52.879 56.158 -3.279 RESID 2 (H): CB 27.693 27.693 30.211 -2.518 RESID 3 (M): N 122.778 122.778 121.769 1.009 RESID 3 (M): HA 4.365 4.365 4.719 -0.354 RESID 3 (M): C 173.051 173.051 176.354 -3.303 RESID 3 (M): CA 52.457 52.457 54.958 -2.501 RESID 3 (M): CB 30.267 30.267 34.444 -4.178 RESID 3 (M): H 8.407 8.407 7.940 0.467 RESID 4 (V): N 121.985 121.985 122.478 -0.493 RESID 4 (V): HA 3.992 3.992 4.174 -0.182 RESID 4 (V): C 173.161 173.161 176.372 -3.211 RESID 4 (V): CA 59.189 59.189 62.535 -3.346 RESID 4 (V): CB 30.313 30.313 31.996 -1.683 RESID 4 (V): H 8.170 8.170 8.424 -0.254 RESID 5 (E): N 124.990 124.990 122.429 2.561 RESID 5 (E): HA 4.162 4.162 4.330 -0.168 RESID 5 (E): C 173.208 173.208 175.048 -1.840 RESID 5 (E): CA 53.271 53.271 56.150 -2.878 RESID 5 (E): CB 27.861 27.861 27.779 0.082 RESID 5 (E): H 8.469 8.469 8.127 0.342 RESID 6 (A): N 124.750 124.750 125.054 -0.304 RESID 6 (A): HA 4.135 4.135 4.274 -0.139 RESID 6 (A): C 174.516 174.516 174.918 -0.402 RESID 6 (A): CA 49.571 49.571 51.616 -2.045 RESID 6 (A): CB 16.604 16.604 20.767 -4.162 RESID 6 (A): H 8.229 8.229 7.762 0.467 RESID 7 (D): N 119.477 119.477 119.695 -0.218 RESID 7 (D): HA 4.430 4.430 4.919 -0.489 RESID 7 (D): C 173.005 173.005 174.345 -1.340 RESID 7 (D): CA 51.032 51.032 52.872 -1.840 RESID 7 (D): CB 38.658 38.658 42.826 -4.168 RESID 7 (D): H 8.172 8.172 8.152 0.020 RESID 8 (R): N 121.454 121.454 118.036 3.418 RESID 8 (R): HA 4.103 4.103 4.772 -0.669 RESID 8 (R): CA 54.708 54.708 54.145 0.563 RESID 8 (R): CB 27.813 27.813 31.123 -3.311 RESID 8 (R): H 8.168 8.168 8.272 -0.104 RESID 9 (P): HA 4.413 4.413 4.474 -0.061 RESID 9 (P): C 174.662 174.662 177.116 -2.454 RESID 9 (P): CA 60.806 60.806 63.029 -2.224 RESID 9 (P): CB 29.471 29.471 29.873 -0.402 RESID 10 (G): N 108.287 108.287 110.012 -1.725 RESID 10 (G): C 169.715 169.715 174.530 -4.815 RESID 10 (G): CA 42.529 42.529 45.571 -3.042 RESID 10 (G): H 8.769 8.769 8.300 0.469 RESID 11 (K): N 122.177 122.177 119.256 2.921 RESID 11 (K): HA 4.864 4.864 4.439 0.425 RESID 11 (K): C 172.419 172.419 176.353 -3.934 RESID 11 (K): CA 53.417 53.417 57.094 -3.678 RESID 11 (K): CB 32.058 32.058 33.321 -1.263 RESID 11 (K): H 7.753 7.753 7.866 -0.113 RESID 12 (L): N 127.116 127.116 121.408 5.708 RESID 12 (L): HA 4.939 4.939 4.643 0.296 RESID 12 (L): C 173.185 173.185 175.741 -2.556 RESID 12 (L): CA 50.301 50.301 52.592 -2.291 RESID 12 (L): CB 42.075 42.075 45.930 -3.855 RESID 12 (L): H 9.465 9.465 7.961 1.504 RESID 13 (F): N 122.922 122.922 120.054 2.868 RESID 13 (F): HA 4.712 4.712 4.899 -0.187 RESID 13 (F): C 170.330 170.330 173.393 -3.063 RESID 13 (F): CA 54.041 54.041 57.204 -3.163 RESID 13 (F): CB 38.520 38.520 43.031 -4.511 RESID 13 (F): H 9.213 9.213 8.112 1.101 RESID 14 (I): N 128.128 128.128 124.525 3.603 RESID 14 (I): HA 4.815 4.815 5.400 -0.585 RESID 14 (I): C 171.441 171.441 175.101 -3.660 RESID 14 (I): CA 55.411 55.411 59.374 -3.963 RESID 14 (I): CB 36.448 36.448 42.200 -5.752 RESID 14 (I): H 8.304 8.304 7.714 0.590 RESID 15 (G): N 110.945 110.945 109.262 1.683 RESID 15 (G): C 170.863 170.863 173.944 -3.081 RESID 15 (G): CA 40.913 40.913 44.935 -4.022 RESID 15 (G): H 8.965 8.965 8.699 0.266 RESID 16 (G): N 107.025 107.025 107.096 -0.071 RESID 16 (G): C 172.134 172.134 174.725 -2.591 RESID 16 (G): CA 42.862 42.862 45.520 -2.659 RESID 16 (G): H 7.865 7.865 8.157 -0.292 RESID 17 (L): N 115.104 115.104 119.301 -4.197 RESID 17 (L): HA 3.912 3.912 4.130 -0.218 RESID 17 (L): C 176.024 176.024 177.294 -1.270 RESID 17 (L): CA 51.583 51.583 55.351 -3.768 RESID 17 (L): CB 40.169 40.169 41.952 -1.783 RESID 17 (L): H 7.521 7.521 7.554 -0.033 RESID 18 (N): N 120.666 120.666 118.957 1.709 RESID 18 (N): HA 4.386 4.386 4.717 -0.331 RESID 18 (N): C 176.199 176.199 175.115 1.084 RESID 18 (N): CA 50.302 50.302 53.522 -3.220 RESID 18 (N): CB 35.692 35.692 39.888 -4.196 RESID 18 (N): H 9.528 9.528 8.749 0.779 RESID 19 (T): N 123.230 123.230 109.542 13.688 RESID 19 (T): HA 3.699 3.699 4.518 -0.819 RESID 19 (T): C 172.195 172.195 174.298 -2.103 RESID 19 (T): CA 62.512 62.512 62.131 0.381 RESID 19 (T): CB 65.438 65.438 69.365 -3.927 RESID 19 (T): H 8.809 8.809 8.293 0.516 RESID 20 (E): N 118.055 118.055 120.661 -2.606 RESID 20 (E): HA 4.176 4.176 4.582 -0.406 RESID 20 (E): C 174.826 174.826 175.679 -0.853 RESID 20 (E): CA 53.181 53.181 56.204 -3.023 RESID 20 (E): CB 27.076 27.076 29.970 -2.894 RESID 20 (E): H 8.703 8.703 8.591 0.112 RESID 21 (T): N 119.209 119.209 116.608 2.601 RESID 21 (T): HA 3.930 3.930 4.269 -0.339 RESID 21 (T): C 171.688 171.688 173.943 -2.255 RESID 21 (T): CA 61.882 61.882 63.696 -1.814 RESID 21 (T): CB 65.397 65.397 69.597 -4.200 RESID 21 (T): H 7.514 7.514 8.149 -0.635 RESID 22 (N): N 126.624 126.624 119.458 7.166 RESID 22 (N): HA 4.769 4.769 4.888 -0.119 RESID 22 (N): C 172.032 172.032 175.781 -3.749 RESID 22 (N): CA 47.706 47.706 52.259 -4.553 RESID 22 (N): CB 37.373 37.373 41.280 -3.907 RESID 22 (N): H 8.031 8.031 8.253 -0.222 RESID 23 (E): N 118.056 118.056 121.715 -3.659 RESID 23 (E): HA 3.567 3.567 4.024 -0.457 RESID 23 (E): CA 58.784 58.784 60.174 -1.390 RESID 23 (E): CB 25.862 25.862 29.339 -3.477 RESID 23 (E): H 10.151 10.151 8.850 1.301 RESID 24 (K): N 118.897 118.897 117.593 1.304 RESID 24 (K): HA 4.005 4.005 4.284 -0.279 RESID 24 (K): C 176.843 176.843 178.383 -1.540 RESID 24 (K): CA 55.731 55.731 58.890 -3.159 RESID 24 (K): CB 29.371 29.371 31.882 -2.511 RESID 24 (K): H 7.839 7.839 8.315 -0.476 RESID 25 (A): N 123.210 123.210 123.038 0.172 RESID 25 (A): HA 4.169 4.169 4.144 0.025 RESID 25 (A): C 178.048 178.048 179.938 -1.890 RESID 25 (A): CA 51.868 51.868 54.619 -2.751 RESID 25 (A): CB 16.139 16.139 18.270 -2.131 RESID 25 (A): H 7.827 7.827 7.587 0.240 RESID 26 (L): N 116.466 116.466 118.702 -2.236 RESID 26 (L): HA 4.024 4.024 3.948 0.076 RESID 26 (L): C 176.375 176.375 179.143 -2.768 RESID 26 (L): CA 54.958 54.958 58.141 -3.183 RESID 26 (L): CB 39.701 39.701 40.895 -1.194 RESID 26 (L): H 7.652 7.652 8.104 -0.452 RESID 27 (E): N 119.789 119.789 119.028 0.761 RESID 27 (E): HA 3.591 3.591 3.979 -0.388 RESID 27 (E): C 176.206 176.206 178.834 -2.628 RESID 27 (E): CA 57.072 57.072 59.734 -2.662 RESID 27 (E): CB 27.067 27.067 29.233 -2.166 RESID 27 (E): H 8.480 8.480 7.990 0.490 RESID 28 (A): N 120.599 120.599 120.938 -0.339 RESID 28 (A): HA 4.039 4.039 4.087 -0.048 RESID 28 (A): C 177.506 177.506 179.521 -2.015 RESID 28 (A): CA 51.907 51.907 54.776 -2.869 RESID 28 (A): CB 15.407 15.407 18.256 -2.849 RESID 28 (A): H 7.837 7.837 7.530 0.307 RESID 29 (V): N 115.536 115.536 118.998 -3.462 RESID 29 (V): HA 3.826 3.826 3.597 0.229 RESID 29 (V): C 174.998 174.998 177.757 -2.759 RESID 29 (V): CA 61.999 61.999 66.382 -4.383 RESID 29 (V): CB 29.878 29.878 31.799 -1.921 RESID 29 (V): H 7.626 7.626 7.434 0.192 RESID 30 (F): N 115.465 115.465 116.072 -0.607 RESID 30 (F): HA 4.482 4.482 4.909 -0.427 RESID 30 (F): C 174.725 174.725 177.494 -2.769 RESID 30 (F): CA 59.628 59.628 58.646 0.982 RESID 30 (F): CB 35.394 35.394 39.660 -4.266 RESID 30 (F): H 8.514 8.514 7.908 0.606 RESID 31 (G): N 108.299 108.299 108.500 -0.201 RESID 31 (G): C 172.455 172.455 174.661 -2.206 RESID 31 (G): CA 43.505 43.505 46.285 -2.780 RESID 31 (G): H 8.294 8.294 8.569 -0.275 RESID 32 (K): N 117.309 117.309 117.850 -0.541 RESID 32 (K): HA 3.926 3.926 4.146 -0.220 RESID 32 (K): C 174.779 174.779 176.494 -1.715 RESID 32 (K): CA 54.700 54.700 57.532 -2.832 RESID 32 (K): CB 28.935 28.935 31.602 -2.667 RESID 32 (K): H 6.846 6.846 7.913 -1.067 RESID 33 (Y): N 115.635 115.635 118.726 -3.091 RESID 33 (Y): HA 4.117 4.117 4.531 -0.414 RESID 33 (Y): C 171.935 171.935 175.988 -4.053 RESID 33 (Y): CA 56.609 56.609 58.655 -2.046 RESID 33 (Y): CB 35.735 35.735 39.715 -3.980 RESID 33 (Y): H 7.593 7.593 7.852 -0.259 RESID 34 (G): N 104.503 104.503 107.624 -3.121 RESID 34 (G): C 168.962 168.962 173.531 -4.569 RESID 34 (G): CA 41.563 41.563 45.604 -4.041 RESID 34 (G): H 7.253 7.253 7.924 -0.671 RESID 35 (R): N 116.679 116.679 122.205 -5.526 RESID 35 (R): HA 4.115 4.115 4.769 -0.654 RESID 35 (R): C 174.272 174.272 175.296 -1.024 RESID 35 (R): CA 54.785 54.785 54.672 0.113 RESID 35 (R): CB 27.958 27.958 31.049 -3.091 RESID 35 (R): H 8.196 8.196 9.093 -0.897 RESID 36 (I): N 128.885 128.885 124.770 4.115 RESID 36 (I): HA 3.827 3.827 3.920 -0.093 RESID 36 (I): C 173.725 173.725 176.118 -2.393 RESID 36 (I): CA 57.740 57.740 63.229 -5.489 RESID 36 (I): CB 37.006 37.006 38.561 -1.555 RESID 36 (I): H 8.760 8.760 8.682 0.078 RESID 37 (V): N 122.612 122.612 122.598 0.014 RESID 37 (V): HA 4.083 4.083 4.283 -0.200 RESID 37 (V): C 172.917 172.917 174.714 -1.797 RESID 37 (V): CA 59.346 59.346 61.476 -2.130 RESID 37 (V): CB 30.375 30.375 33.041 -2.666 RESID 37 (V): H 8.751 8.751 8.210 0.541 RESID 38 (E): N 118.683 118.683 119.654 -0.971 RESID 38 (E): HA 4.368 4.368 4.510 -0.142 RESID 38 (E): C 170.647 170.647 174.063 -3.416 RESID 38 (E): CA 53.636 53.636 56.103 -2.467 RESID 38 (E): CB 31.112 31.112 33.845 -2.733 RESID 38 (E): H 7.075 7.075 7.631 -0.556 RESID 39 (V): N 125.880 125.880 124.114 1.766 RESID 39 (V): HA 4.319 4.319 4.094 0.225 RESID 39 (V): C 170.693 170.693 174.152 -3.459 RESID 39 (V): CA 59.056 59.056 61.468 -2.412 RESID 39 (V): CB 31.077 31.077 32.791 -1.714 RESID 39 (V): H 8.509 8.509 8.511 -0.002 RESID 40 (L): N 129.331 129.331 129.408 -0.077 RESID 40 (L): HA 4.675 4.675 4.648 0.027 RESID 40 (L): C 171.627 171.627 174.579 -2.952 RESID 40 (L): CA 50.744 50.744 53.130 -2.386 RESID 40 (L): CB 42.066 42.066 42.431 -0.365 RESID 40 (L): H 8.928 8.928 7.975 0.953 RESID 41 (L): N 128.574 128.574 127.641 0.933 RESID 41 (L): HA 4.340 4.340 4.434 -0.094 RESID 41 (L): C 172.935 172.935 175.559 -2.624 RESID 41 (L): CA 50.876 50.876 54.374 -3.498 RESID 41 (L): CB 41.547 41.547 43.427 -1.880 RESID 41 (L): H 9.023 9.023 8.461 0.562 RESID 42 (M): N 125.617 125.617 126.331 -0.714 RESID 42 (M): HA 4.357 4.357 4.525 -0.168 RESID 42 (M): C 172.606 172.606 175.378 -2.772 RESID 42 (M): CA 51.857 51.857 53.588 -1.731 RESID 42 (M): CB 27.700 27.700 31.887 -4.188 RESID 42 (M): H 7.988 7.988 8.361 -0.373 RESID 43 (K): N 121.956 121.956 123.353 -1.397 RESID 43 (K): HA 4.759 4.759 4.731 0.028 RESID 43 (K): C 173.591 173.591 175.350 -1.759 RESID 43 (K): CA 51.608 51.608 54.962 -3.354 RESID 43 (K): CB 33.447 33.447 35.743 -2.296 RESID 43 (K): H 8.289 8.289 8.290 -0.001 RESID 44 (D): N 123.608 123.608 122.116 1.492 RESID 44 (D): HA 4.471 4.471 4.680 -0.209 RESID 44 (D): C 174.790 174.790 176.031 -1.241 RESID 44 (D): CA 51.279 51.279 54.591 -3.312 RESID 44 (D): CB 40.177 40.177 42.370 -2.193 RESID 44 (D): H 8.693 8.693 8.955 -0.262 RESID 45 (R): N 126.884 126.884 119.377 7.507 RESID 45 (R): HA 3.976 3.976 4.449 -0.473 RESID 45 (R): C 174.578 174.578 177.293 -2.715 RESID 45 (R): CA 55.637 55.637 56.251 -0.613 RESID 45 (R): CB 27.544 27.544 30.882 -3.338 RESID 45 (R): H 8.875 8.875 8.635 0.240 RESID 46 (E): N 117.313 117.313 120.609 -3.296 RESID 46 (E): HA 4.182 4.182 4.169 0.013 RESID 46 (E): C 175.625 175.625 176.955 -1.330 RESID 46 (E): CA 55.628 55.628 58.845 -3.217 RESID 46 (E): CB 27.597 27.597 30.150 -2.553 RESID 46 (E): H 8.561 8.561 8.377 0.184 RESID 47 (T): N 107.019 107.019 110.545 -3.526 RESID 47 (T): HA 4.277 4.277 4.390 -0.113 RESID 47 (T): C 173.242 173.242 173.487 -0.245 RESID 47 (T): CA 58.709 58.709 61.994 -3.285 RESID 47 (T): CB 67.971 67.971 68.500 -0.529 RESID 47 (T): H 8.053 8.053 8.066 -0.013 RESID 48 (N): N 117.468 117.468 117.341 0.127 RESID 48 (N): HA 4.335 4.335 4.291 0.044 RESID 48 (N): C 171.106 171.106 174.404 -3.298 RESID 48 (N): CA 52.130 52.130 54.722 -2.592 RESID 48 (N): CB 35.645 35.645 37.997 -2.352 RESID 48 (N): H 8.230 8.230 8.418 -0.188 RESID 49 (K): N 117.523 117.523 116.750 0.773 RESID 49 (K): HA 4.296 4.296 4.105 0.191 RESID 49 (K): C 173.910 173.910 176.896 -2.986 RESID 49 (K): CA 52.763 52.763 56.803 -4.040 RESID 49 (K): CB 31.039 31.039 33.279 -2.240 RESID 49 (K): H 7.517 7.517 7.762 -0.245 RESID 50 (S): N 115.960 115.960 115.773 0.187 RESID 50 (S): HA 4.197 4.197 4.428 -0.231 RESID 50 (S): C 173.417 173.417 175.483 -2.066 RESID 50 (S): CA 55.614 55.614 58.247 -2.633 RESID 50 (S): CB 61.524 61.524 63.677 -2.153 RESID 50 (S): H 8.705 8.705 8.695 0.010 RESID 51 (R): N 124.058 124.058 122.848 1.210 RESID 51 (R): HA 4.308 4.308 4.453 -0.145 RESID 51 (R): C 174.657 174.657 176.906 -2.249 RESID 51 (R): CA 53.393 53.393 55.515 -2.122 RESID 51 (R): CB 28.779 28.779 30.429 -1.650 RESID 51 (R): H 9.023 9.023 8.158 0.865 RESID 52 (G): N 106.703 106.703 107.591 -0.888 RESID 52 (G): C 168.863 168.863 173.438 -4.575 RESID 52 (G): CA 42.919 42.919 46.014 -3.095 RESID 52 (G): H 9.129 9.129 8.485 0.644 RESID 53 (F): N 112.307 112.307 115.399 -3.092 RESID 53 (F): HA 5.243 5.243 4.917 0.326 RESID 53 (F): C 169.552 169.552 172.292 -2.740 RESID 53 (F): CA 52.095 52.095 55.171 -3.076 RESID 53 (F): CB 38.914 38.914 40.328 -1.414 RESID 53 (F): H 6.845 6.845 7.254 -0.409 RESID 54 (A): N 120.987 120.987 120.720 0.267 RESID 54 (A): HA 4.894 4.894 4.159 0.735 RESID 54 (A): C 171.062 171.062 174.439 -3.377 RESID 54 (A): CA 47.049 47.049 50.844 -3.795 RESID 54 (A): CB 22.826 22.826 22.238 0.588 RESID 54 (A): H 8.970 8.970 7.771 1.199 RESID 55 (F): N 114.157 114.157 117.481 -3.324 RESID 55 (F): HA 5.768 5.768 4.840 0.928 RESID 55 (F): C 173.605 173.605 172.559 1.046 RESID 55 (F): CA 53.080 53.080 56.882 -3.801 RESID 55 (F): CB 40.029 40.029 42.986 -2.958 RESID 55 (F): H 8.837 8.837 8.307 0.530 RESID 56 (V): N 123.812 123.812 125.586 -1.774 RESID 56 (V): HA 4.474 4.474 3.846 0.628 RESID 56 (V): C 171.401 171.401 173.366 -1.965 RESID 56 (V): CA 57.848 57.848 60.182 -2.334 RESID 56 (V): CB 32.527 32.527 35.628 -3.101 RESID 56 (V): H 8.558 8.558 7.723 0.835 RESID 57 (T): N 123.000 123.000 118.135 4.865 RESID 57 (T): HA 4.974 4.974 4.634 0.340 RESID 57 (T): C 171.340 171.340 172.849 -1.509 RESID 57 (T): CA 58.659 58.659 61.073 -2.414 RESID 57 (T): CB 66.662 66.662 71.028 -4.366 RESID 57 (T): H 8.808 8.808 7.385 1.423 RESID 58 (F): N 128.385 128.385 123.857 4.528 RESID 58 (F): HA 4.683 4.683 4.706 -0.023 RESID 58 (F): C 172.367 172.367 175.786 -3.419 RESID 58 (F): CA 55.449 55.449 57.069 -1.620 RESID 58 (F): CB 37.909 37.909 41.365 -3.456 RESID 58 (F): H 8.835 8.835 8.887 -0.052 RESID 59 (E): N 121.627 121.627 123.468 -1.841 RESID 59 (E): HA 3.766 3.766 4.095 -0.329 RESID 59 (E): C 173.666 173.666 176.081 -2.415 RESID 59 (E): CA 56.293 56.293 59.080 -2.787 RESID 59 (E): CB 27.787 27.787 30.256 -2.469 RESID 59 (E): H 8.067 8.067 8.451 -0.384 RESID 60 (S): N 112.302 112.302 111.683 0.619 RESID 60 (S): HA 5.163 5.163 4.919 0.244 RESID 60 (S): CA 50.137 50.137 55.582 -5.445 RESID 60 (S): CB 61.350 61.350 64.644 -3.294 RESID 60 (S): H 9.333 9.333 7.967 1.366 RESID 61 (P): HA 3.998 3.998 4.335 -0.337 RESID 61 (P): CA 61.850 61.850 65.368 -3.518 RESID 61 (P): CB 29.391 29.391 31.933 -2.542 RESID 62 (A): N 121.088 121.088 120.985 0.103 RESID 62 (A): HA 3.932 3.932 3.951 -0.019 RESID 62 (A): C 176.826 176.826 179.292 -2.466 RESID 62 (A): CA 52.266 52.266 55.421 -3.155 RESID 62 (A): CB 15.618 15.618 18.035 -2.417 RESID 62 (A): H 7.821 7.821 8.230 -0.409 RESID 63 (D): N 120.099 120.099 118.088 2.011 RESID 63 (D): HA 4.092 4.092 4.266 -0.174 RESID 63 (D): C 174.505 174.505 177.541 -3.036 RESID 63 (D): CA 53.809 53.809 56.870 -3.062 RESID 63 (D): CB 37.374 37.374 40.363 -2.989 RESID 63 (D): H 6.960 6.960 8.414 -1.454 RESID 64 (A): N 119.533 119.533 121.629 -2.096 RESID 64 (A): HA 3.141 3.141 3.485 -0.344 RESID 64 (A): C 176.037 176.037 179.373 -3.336 RESID 64 (A): CA 51.399 51.399 54.595 -3.196 RESID 64 (A): CB 15.565 15.565 18.807 -3.242 RESID 64 (A): H 6.771 6.771 7.142 -0.371 RESID 65 (K): N 117.395 117.395 119.605 -2.210 RESID 65 (K): HA 3.727 3.727 3.914 -0.187 RESID 65 (K): C 176.716 176.716 178.741 -2.025 RESID 65 (K): CA 56.684 56.684 59.492 -2.808 RESID 65 (K): CB 29.183 29.183 32.298 -3.115 RESID 65 (K): H 7.478 7.478 8.117 -0.639 RESID 66 (D): N 120.839 120.839 118.134 2.705 RESID 66 (D): HA 4.183 4.183 4.400 -0.217 RESID 66 (D): C 175.111 175.111 178.477 -3.366 RESID 66 (D): CA 54.430 54.430 56.947 -2.517 RESID 66 (D): CB 37.720 37.720 40.609 -2.889 RESID 66 (D): H 7.403 7.403 7.925 -0.522 RESID 67 (A): N 122.056 122.056 122.233 -0.177 RESID 67 (A): HA 2.160 2.160 3.351 -1.191 RESID 67 (A): C 176.448 176.448 179.449 -3.001 RESID 67 (A): CA 51.299 51.299 54.536 -3.237 RESID 67 (A): CB 17.253 17.253 17.766 -0.513 RESID 67 (A): H 7.737 7.737 7.192 0.545 RESID 68 (A): N 118.624 118.624 118.255 0.369 RESID 68 (A): HA 3.699 3.699 4.116 -0.417 RESID 68 (A): C 176.619 176.619 177.431 -0.812 RESID 68 (A): CA 52.280 52.280 53.773 -1.493 RESID 68 (A): CB 14.849 14.849 18.944 -4.095 RESID 68 (A): H 8.108 8.108 7.560 0.548 RESID 69 (R): N 116.265 116.265 115.345 0.920 RESID 69 (R): HA 3.932 3.932 4.743 -0.811 RESID 69 (R): C 175.857 175.857 175.100 0.757 RESID 69 (R): CA 55.734 55.734 55.795 -0.061 RESID 69 (R): CB 27.249 27.249 31.060 -3.811 RESID 69 (R): H 7.599 7.599 7.429 0.170 RESID 70 (D): N 116.202 116.202 119.830 -3.628 RESID 70 (D): HA 4.555 4.555 4.695 -0.140 RESID 70 (D): C 174.867 174.867 176.296 -1.429 RESID 70 (D): CA 53.314 53.314 55.266 -1.952 RESID 70 (D): CB 39.839 39.839 42.310 -2.471 RESID 70 (D): H 7.657 7.657 7.769 -0.112 RESID 71 (M): N 111.561 111.561 120.442 -8.881 RESID 71 (M): HA 4.742 4.742 4.431 0.311 RESID 71 (M): C 175.174 175.174 175.397 -0.223 RESID 71 (M): CA 50.378 50.378 56.145 -5.767 RESID 71 (M): CB 29.047 29.047 32.975 -3.929 RESID 71 (M): H 8.069 8.069 8.104 -0.035 RESID 72 (N): N 116.196 116.196 117.412 -1.216 RESID 72 (N): HA 4.281 4.281 4.650 -0.369 RESID 72 (N): C 173.812 173.812 176.098 -2.286 RESID 72 (N): CA 53.826 53.826 54.270 -0.444 RESID 72 (N): CB 35.885 35.885 38.428 -2.543 RESID 72 (N): H 7.442 7.442 7.733 -0.291 RESID 73 (G): N 116.956 116.956 111.136 5.820 RESID 73 (G): C 171.629 171.629 174.720 -3.091 RESID 73 (G): CA 43.091 43.091 45.718 -2.627 RESID 73 (G): H 8.884 8.884 8.678 0.206 RESID 74 (K): N 120.829 120.829 120.635 0.194 RESID 74 (K): HA 4.240 4.240 4.239 0.001 RESID 74 (K): C 172.132 172.132 176.354 -4.222 RESID 74 (K): CA 52.333 52.333 57.043 -4.710 RESID 74 (K): CB 30.131 30.131 33.508 -3.377 RESID 74 (K): H 7.797 7.797 7.651 0.146 RESID 75 (S): N 112.883 112.883 115.399 -2.516 RESID 75 (S): HA 4.940 4.940 4.960 -0.020 RESID 75 (S): C 171.838 171.838 174.086 -2.248 RESID 75 (S): CA 54.722 54.722 57.988 -3.266 RESID 75 (S): CB 61.242 61.242 63.971 -2.729 RESID 75 (S): H 8.037 8.037 8.465 -0.428 RESID 76 (L): N 127.669 127.669 123.754 3.915 RESID 76 (L): HA 4.436 4.436 4.566 -0.130 RESID 76 (L): C 173.849 173.849 175.771 -1.922 RESID 76 (L): CA 51.775 51.775 55.509 -3.734 RESID 76 (L): CB 41.886 41.886 44.033 -2.147 RESID 76 (L): H 8.988 8.988 8.096 0.892 RESID 77 (D): N 129.054 129.054 125.931 3.123 RESID 77 (D): HA 4.174 4.174 4.378 -0.204 RESID 77 (D): C 173.415 173.415 176.096 -2.681 RESID 77 (D): CA 52.876 52.876 55.636 -2.760 RESID 77 (D): CB 36.413 36.413 40.289 -3.876 RESID 77 (D): H 9.523 9.523 9.087 0.436 RESID 78 (G): N 101.915 101.915 103.150 -1.235 RESID 78 (G): C 170.989 170.989 174.110 -3.121 RESID 78 (G): CA 42.769 42.769 45.080 -2.311 RESID 78 (G): H 8.396 8.396 8.108 0.288 RESID 79 (K): N 119.791 119.791 119.796 -0.005 RESID 79 (K): HA 4.546 4.546 4.987 -0.441 RESID 79 (K): C 171.513 171.513 174.511 -2.998 RESID 79 (K): CA 50.277 50.277 53.895 -3.618 RESID 79 (K): CB 31.955 31.955 34.850 -2.895 RESID 79 (K): H 7.269 7.269 7.921 -0.652 RESID 80 (A): N 125.002 125.002 122.548 2.454 RESID 80 (A): HA 4.365 4.365 5.055 -0.690 RESID 80 (A): C 175.007 175.007 176.410 -1.403 RESID 80 (A): CA 48.381 48.381 51.058 -2.677 RESID 80 (A): CB 15.215 15.215 19.717 -4.502 RESID 80 (A): H 8.235 8.235 8.578 -0.343 RESID 81 (I): N 119.947 119.947 120.014 -0.067 RESID 81 (I): HA 4.614 4.614 4.928 -0.314 RESID 81 (I): C 172.389 172.389 175.164 -2.775 RESID 81 (I): CA 57.921 57.921 60.493 -2.572 RESID 81 (I): CB 37.547 37.547 39.488 -1.941 RESID 81 (I): H 8.204 8.204 8.511 -0.307 RESID 82 (K): N 123.700 123.700 120.532 3.168 RESID 82 (K): HA 4.846 4.846 4.795 0.051 RESID 82 (K): C 172.571 172.571 174.780 -2.209 RESID 82 (K): CA 51.341 51.341 55.134 -3.793 RESID 82 (K): CB 31.948 31.948 36.116 -4.168 RESID 82 (K): H 8.460 8.460 8.380 0.080 RESID 83 (V): N 123.707 123.707 122.138 1.569 RESID 83 (V): HA 5.068 5.068 5.230 -0.162 RESID 83 (V): C 171.831 171.831 175.553 -3.722 RESID 83 (V): CA 57.954 57.954 60.543 -2.589 RESID 83 (V): CB 31.979 31.979 33.797 -1.818 RESID 83 (V): H 8.653 8.653 8.550 0.103 RESID 84 (E): N 123.150 123.150 124.438 -1.288 RESID 84 (E): HA 4.684 4.684 4.786 -0.102 RESID 84 (E): C 172.141 172.141 174.331 -2.190 RESID 84 (E): CA 51.305 51.305 54.327 -3.022 RESID 84 (E): CB 31.690 31.690 33.015 -1.325 RESID 84 (E): H 8.977 8.977 9.163 -0.186 RESID 85 (Q): N 121.740 121.740 118.017 3.723 RESID 85 (Q): HA 4.249 4.249 4.673 -0.424 RESID 85 (Q): C 173.263 173.263 175.278 -2.015 RESID 85 (Q): CA 54.257 54.257 54.326 -0.069 RESID 85 (Q): CB 26.519 26.519 30.871 -4.352 RESID 85 (Q): H 8.835 8.835 8.625 0.210 RESID 86 (A): N 127.885 127.885 128.111 -0.226 RESID 86 (A): HA 4.434 4.434 4.632 -0.198 RESID 86 (A): C 174.487 174.487 177.486 -2.999 RESID 86 (A): CA 50.016 50.016 51.489 -1.473 RESID 86 (A): CB 16.340 16.340 18.508 -2.168 RESID 86 (A): H 8.608 8.608 8.715 -0.107 RESID 87 (T): N 113.372 113.372 118.137 -4.765 RESID 87 (T): HA 4.339 4.339 4.415 -0.076 RESID 87 (T): C 171.331 171.331 174.213 -2.882 RESID 87 (T): CA 58.219 58.219 61.464 -3.245 RESID 87 (T): CB 67.397 67.397 69.710 -2.313 RESID 87 (T): H 8.271 8.271 8.057 0.214 RESID 88 (K): N 123.502 123.502 119.833 3.669 RESID 88 (K): HA 4.473 4.473 4.734 -0.261 RESID 88 (K): CA 51.611 51.611 54.236 -2.625 RESID 88 (K): CB 29.867 29.867 32.671 -2.804 RESID 88 (K): H 8.203 8.203 8.150 0.053 RESID 89 (P): HA 4.194 4.194 4.419 -0.225 RESID 89 (P): C 173.726 173.726 176.834 -3.108 RESID 89 (P): CA 60.070 60.070 64.161 -4.091 RESID 89 (P): CB 29.315 29.315 32.276 -2.961 RESID 90 (S): N 115.260 115.260 112.360 2.900 RESID 90 (S): HA 4.229 4.229 4.616 -0.387 RESID 90 (S): C 171.123 171.123 172.318 -1.195 RESID 90 (S): CA 55.017 55.017 57.731 -2.715 RESID 90 (S): CB 60.977 60.977 64.485 -3.508 RESID 90 (S): H 7.991 7.991 7.674 0.317 RESID 91 (F): N 121.128 121.128 120.934 0.194 RESID 91 (F): HA 4.527 4.527 4.531 -0.004 RESID 91 (F): C 171.798 171.798 174.149 -2.351 RESID 91 (F): CA 54.467 54.467 58.223 -3.756 RESID 91 (F): CB 37.008 37.008 40.395 -3.387 RESID 91 (F): H 8.004 8.004 8.214 -0.210 N HA C CA CB H RESID 3 (M): 1.009 -0.354 -3.303 -2.501 -4.178 0.467 RESID 4 (V): -0.493 -0.182 -3.211 -3.346 -1.683 -0.254 RESID 5 (E): 2.561 -0.168 -1.840 -2.878 0.082 0.342 RESID 6 (A): -0.304 -0.139 -0.402 -2.045 -4.162 0.467 RESID 7 (D): -0.218 -0.489 -1.340 -1.840 -4.168 0.020 RESID 8 (R): 3.418 -0.669 ----- 0.563 -3.311 -0.104 RESID 9 (P): ----- -0.061 -2.454 -2.224 -0.402 ----- RESID 10 (G): -1.725 ----- -4.815 -3.042 ----- 0.469 RESID 11 (K): 2.921 0.425 -3.934 -3.678 -1.263 -0.113 RESID 12 (L): 5.708 0.296 -2.556 -2.291 -3.855 1.504 RESID 13 (F): 2.868 -0.187 -3.063 -3.163 -4.511 1.101 RESID 14 (I): 3.603 -0.585 -3.660 -3.963 -5.752 0.590 RESID 15 (G): 1.683 ----- -3.081 -4.022 ----- 0.266 RESID 16 (G): -0.071 ----- -2.591 -2.659 ----- -0.292 RESID 17 (L): -4.197 -0.218 -1.270 -3.768 -1.783 -0.033 RESID 18 (N): 1.709 -0.331 1.084 -3.220 -4.196 0.779 RESID 19 (T): 13.688 -0.819 -2.103 0.381 -3.927 0.516 RESID 20 (E): -2.606 -0.406 -0.853 -3.023 -2.894 0.112 RESID 21 (T): 2.601 -0.339 -2.255 -1.814 -4.200 -0.635 RESID 22 (N): 7.166 -0.119 -3.749 -4.553 -3.907 -0.222 RESID 23 (E): -3.659 -0.457 ----- -1.390 -3.477 1.301 RESID 24 (K): 1.304 -0.279 -1.540 -3.159 -2.511 -0.476 RESID 25 (A): 0.172 0.025 -1.890 -2.751 -2.131 0.240 RESID 26 (L): -2.236 0.076 -2.768 -3.183 -1.194 -0.452 RESID 27 (E): 0.761 -0.388 -2.628 -2.662 -2.166 0.490 RESID 28 (A): -0.339 -0.048 -2.015 -2.869 -2.849 0.307 RESID 29 (V): -3.462 0.229 -2.759 -4.383 -1.921 0.192 RESID 30 (F): -0.607 -0.427 -2.769 0.982 -4.266 0.606 RESID 31 (G): -0.201 ----- -2.206 -2.780 ----- -0.275 RESID 32 (K): -0.541 -0.220 -1.715 -2.832 -2.667 -1.067 RESID 33 (Y): -3.091 -0.414 -4.053 -2.046 -3.980 -0.259 RESID 34 (G): -3.121 ----- -4.569 -4.041 ----- -0.671 RESID 35 (R): -5.526 -0.654 -1.024 0.113 -3.091 -0.897 RESID 36 (I): 4.115 -0.093 -2.393 -5.489 -1.555 0.078 RESID 37 (V): 0.014 -0.200 -1.797 -2.130 -2.666 0.541 RESID 38 (E): -0.971 -0.142 -3.416 -2.467 -2.733 -0.556 RESID 39 (V): 1.766 0.225 -3.459 -2.412 -1.714 -0.002 RESID 40 (L): -0.077 0.027 -2.952 -2.386 -0.365 0.953 RESID 41 (L): 0.933 -0.094 -2.624 -3.498 -1.880 0.562 RESID 42 (M): -0.714 -0.168 -2.772 -1.731 -4.188 -0.373 RESID 43 (K): -1.397 0.028 -1.759 -3.354 -2.296 -0.001 RESID 44 (D): 1.492 -0.209 -1.241 -3.312 -2.193 -0.262 RESID 45 (R): 7.507 -0.473 -2.715 -0.613 -3.338 0.240 RESID 46 (E): -3.296 0.013 -1.330 -3.217 -2.553 0.184 RESID 47 (T): -3.526 -0.113 -0.245 -3.285 -0.529 -0.013 RESID 48 (N): 0.127 0.044 -3.298 -2.592 -2.352 -0.188 RESID 49 (K): 0.773 0.191 -2.986 -4.040 -2.240 -0.245 RESID 50 (S): 0.187 -0.231 -2.066 -2.633 -2.153 0.010 RESID 51 (R): 1.210 -0.145 -2.249 -2.122 -1.650 0.865 RESID 52 (G): -0.888 ----- -4.575 -3.095 ----- 0.644 RESID 53 (F): -3.092 0.326 -2.740 -3.076 -1.414 -0.409 RESID 54 (A): 0.267 0.735 -3.377 -3.795 0.588 1.199 RESID 55 (F): -3.324 0.928 1.046 -3.801 -2.958 0.530 RESID 56 (V): -1.774 0.628 -1.965 -2.334 -3.101 0.835 RESID 57 (T): 4.865 0.340 -1.509 -2.414 -4.366 1.423 RESID 58 (F): 4.528 -0.023 -3.419 -1.620 -3.456 -0.052 RESID 59 (E): -1.841 -0.329 -2.415 -2.787 -2.469 -0.384 RESID 60 (S): 0.619 0.244 ----- -5.445 -3.294 1.366 RESID 61 (P): ----- -0.337 ----- -3.518 -2.542 ----- RESID 62 (A): 0.103 -0.019 -2.466 -3.155 -2.417 -0.409 RESID 63 (D): 2.011 -0.174 -3.036 -3.062 -2.989 -1.454 RESID 64 (A): -2.096 -0.344 -3.336 -3.196 -3.242 -0.371 RESID 65 (K): -2.210 -0.187 -2.025 -2.808 -3.115 -0.639 RESID 66 (D): 2.705 -0.217 -3.366 -2.517 -2.889 -0.522 RESID 67 (A): -0.177 -1.191 -3.001 -3.237 -0.513 0.545 RESID 68 (A): 0.369 -0.417 -0.812 -1.493 -4.095 0.548 RESID 69 (R): 0.920 -0.811 0.757 -0.061 -3.811 0.170 RESID 70 (D): -3.628 -0.140 -1.429 -1.952 -2.471 -0.112 RESID 71 (M): -8.881 0.311 -0.223 -5.767 -3.929 -0.035 RESID 72 (N): -1.216 -0.369 -2.286 -0.444 -2.543 -0.291 RESID 73 (G): 5.820 ----- -3.091 -2.627 ----- 0.206 RESID 74 (K): 0.194 0.001 -4.222 -4.710 -3.377 0.146 RESID 75 (S): -2.516 -0.020 -2.248 -3.266 -2.729 -0.428 RESID 76 (L): 3.915 -0.130 -1.922 -3.734 -2.147 0.892 RESID 77 (D): 3.123 -0.204 -2.681 -2.760 -3.876 0.436 RESID 78 (G): -1.235 ----- -3.121 -2.311 ----- 0.288 RESID 79 (K): -0.005 -0.441 -2.998 -3.618 -2.895 -0.652 RESID 80 (A): 2.454 -0.690 -1.403 -2.677 -4.502 -0.343 RESID 81 (I): -0.067 -0.314 -2.775 -2.572 -1.941 -0.307 RESID 82 (K): 3.168 0.051 -2.209 -3.793 -4.168 0.080 RESID 83 (V): 1.569 -0.162 -3.722 -2.589 -1.818 0.103 RESID 84 (E): -1.288 -0.102 -2.190 -3.022 -1.325 -0.186 RESID 85 (Q): 3.723 -0.424 -2.015 -0.069 -4.352 0.210 RESID 86 (A): -0.226 -0.198 -2.999 -1.473 -2.168 -0.107 RESID 87 (T): -4.765 -0.076 -2.882 -3.245 -2.313 0.214 RESID 88 (K): 3.669 -0.261 ----- -2.625 -2.804 0.053 RESID 89 (P): ----- -0.225 -3.108 -4.091 -2.961 ----- RESID 90 (S): 2.900 -0.387 -1.195 -2.715 -3.508 0.317 RESID 91 (F): 0.194 -0.004 -2.351 -3.756 -3.387 -0.210 DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 86 Average Difference: -0.405 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 82 Average Difference: 0.159 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 2.639 ppm Count: 85 Average Difference: 2.381 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 3.015 ppm Count: 90 Average Difference: 2.754 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 3.003 ppm Count: 82 Average Difference: 2.763 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 86 Average Difference: -0.106 +/- 0.561 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.742 -0.146 RESID 2 (H): C 171.930 171.930 174.059 -2.129 RESID 2 (H): CA 52.879 52.879 57.112 -4.233 RESID 2 (H): CB 27.693 27.693 30.451 -2.758 RESID 3 (M): N 122.778 122.778 123.598 -0.820 RESID 3 (M): HA 4.365 4.365 4.722 -0.357 RESID 3 (M): C 173.051 173.051 174.920 -1.869 RESID 3 (M): CA 52.457 52.457 55.129 -2.672 RESID 3 (M): CB 30.267 30.267 35.819 -5.552 RESID 3 (M): H 8.407 8.407 8.545 -0.138 RESID 4 (V): N 121.985 121.985 122.671 -0.686 RESID 4 (V): HA 3.992 3.992 4.273 -0.281 RESID 4 (V): C 173.161 173.161 175.762 -2.601 RESID 4 (V): CA 59.189 59.189 62.888 -3.699 RESID 4 (V): CB 30.313 30.313 32.494 -2.181 RESID 4 (V): H 8.170 8.170 8.424 -0.254 RESID 5 (E): N 124.990 124.990 123.138 1.852 RESID 5 (E): HA 4.162 4.162 4.333 -0.171 RESID 5 (E): C 173.208 173.208 175.691 -2.483 RESID 5 (E): CA 53.271 53.271 55.684 -2.413 RESID 5 (E): CB 27.861 27.861 27.352 0.508 RESID 5 (E): H 8.469 8.469 8.920 -0.451 RESID 6 (A): N 124.750 124.750 123.674 1.076 RESID 6 (A): HA 4.135 4.135 4.287 -0.152 RESID 6 (A): C 174.516 174.516 177.079 -2.563 RESID 6 (A): CA 49.571 49.571 52.608 -3.037 RESID 6 (A): CB 16.604 16.604 19.342 -2.738 RESID 6 (A): H 8.229 8.229 7.726 0.503 RESID 7 (D): N 119.477 119.477 121.671 -2.194 RESID 7 (D): HA 4.430 4.430 4.608 -0.178 RESID 7 (D): C 173.005 173.005 174.532 -1.527 RESID 7 (D): CA 51.032 51.032 53.934 -2.902 RESID 7 (D): CB 38.658 38.658 43.177 -4.519 RESID 7 (D): H 8.172 8.172 8.541 -0.369 RESID 8 (R): N 121.454 121.454 123.607 -2.153 RESID 8 (R): HA 4.103 4.103 4.652 -0.549 RESID 8 (R): CA 54.708 54.708 54.599 0.109 RESID 8 (R): CB 27.813 27.813 31.127 -3.314 RESID 8 (R): H 8.168 8.168 8.353 -0.185 RESID 9 (P): HA 4.413 4.413 4.510 -0.097 RESID 9 (P): C 174.662 174.662 175.852 -1.190 RESID 9 (P): CA 60.806 60.806 62.886 -2.080 RESID 9 (P): CB 29.471 29.471 30.285 -0.814 RESID 10 (G): N 108.287 108.287 108.978 -0.691 RESID 10 (G): C 169.715 169.715 173.037 -3.322 RESID 10 (G): CA 42.529 42.529 45.197 -2.668 RESID 10 (G): H 8.769 8.769 8.372 0.397 RESID 11 (K): N 122.177 122.177 120.038 2.139 RESID 11 (K): HA 4.864 4.864 5.027 -0.163 RESID 11 (K): C 172.419 172.419 175.409 -2.990 RESID 11 (K): CA 53.417 53.417 55.058 -1.641 RESID 11 (K): CB 32.058 32.058 36.613 -4.555 RESID 11 (K): H 7.753 7.753 7.774 -0.021 RESID 12 (L): N 127.116 127.116 118.900 8.216 RESID 12 (L): HA 4.939 4.939 4.886 0.053 RESID 12 (L): C 173.185 173.185 174.902 -1.717 RESID 12 (L): CA 50.301 50.301 53.844 -3.543 RESID 12 (L): CB 42.075 42.075 46.964 -4.889 RESID 12 (L): H 9.465 9.465 7.848 1.617 RESID 13 (F): N 122.922 122.922 121.934 0.988 RESID 13 (F): HA 4.712 4.712 5.160 -0.448 RESID 13 (F): C 170.330 170.330 173.444 -3.114 RESID 13 (F): CA 54.041 54.041 56.853 -2.812 RESID 13 (F): CB 38.520 38.520 42.933 -4.413 RESID 13 (F): H 9.213 9.213 9.122 0.091 RESID 14 (I): N 128.128 128.128 126.346 1.782 RESID 14 (I): HA 4.815 4.815 5.336 -0.521 RESID 14 (I): C 171.441 171.441 174.993 -3.552 RESID 14 (I): CA 55.411 55.411 59.304 -3.893 RESID 14 (I): CB 36.448 36.448 41.321 -4.873 RESID 14 (I): H 8.304 8.304 8.587 -0.283 RESID 15 (G): N 110.945 110.945 113.563 -2.618 RESID 15 (G): C 170.863 170.863 173.689 -2.826 RESID 15 (G): CA 40.913 40.913 45.712 -4.799 RESID 15 (G): H 8.965 8.965 9.037 -0.072 RESID 16 (G): N 107.025 107.025 110.149 -3.124 RESID 16 (G): C 172.134 172.134 173.414 -1.280 RESID 16 (G): CA 42.862 42.862 45.691 -2.829 RESID 16 (G): H 7.865 7.865 8.119 -0.254 RESID 17 (L): N 115.104 115.104 120.438 -5.334 RESID 17 (L): HA 3.912 3.912 4.380 -0.468 RESID 17 (L): C 176.024 176.024 176.082 -0.058 RESID 17 (L): CA 51.583 51.583 54.584 -3.002 RESID 17 (L): CB 40.169 40.169 42.775 -2.606 RESID 17 (L): H 7.521 7.521 7.960 -0.439 RESID 18 (N): N 120.666 120.666 117.696 2.970 RESID 18 (N): HA 4.386 4.386 4.754 -0.368 RESID 18 (N): C 176.199 176.199 176.531 -0.332 RESID 18 (N): CA 50.302 50.302 52.870 -2.568 RESID 18 (N): CB 35.692 35.692 39.970 -4.278 RESID 18 (N): H 9.528 9.528 8.650 0.878 RESID 19 (T): N 123.230 123.230 113.281 9.949 RESID 19 (T): HA 3.699 3.699 4.238 -0.539 RESID 19 (T): C 172.195 172.195 175.052 -2.857 RESID 19 (T): CA 62.512 62.512 64.541 -2.029 RESID 19 (T): CB 65.438 65.438 68.952 -3.514 RESID 19 (T): H 8.809 8.809 8.593 0.216 RESID 20 (E): N 118.055 118.055 119.908 -1.853 RESID 20 (E): HA 4.176 4.176 4.549 -0.373 RESID 20 (E): C 174.826 174.826 176.206 -1.380 RESID 20 (E): CA 53.181 53.181 55.047 -1.866 RESID 20 (E): CB 27.076 27.076 30.353 -3.277 RESID 20 (E): H 8.703 8.703 8.270 0.433 RESID 21 (T): N 119.209 119.209 117.450 1.759 RESID 21 (T): HA 3.930 3.930 4.284 -0.354 RESID 21 (T): C 171.688 171.688 173.597 -1.909 RESID 21 (T): CA 61.882 61.882 63.762 -1.880 RESID 21 (T): CB 65.397 65.397 69.567 -4.170 RESID 21 (T): H 7.514 7.514 7.942 -0.428 RESID 22 (N): N 126.624 126.624 117.051 9.573 RESID 22 (N): HA 4.769 4.769 4.795 -0.026 RESID 22 (N): C 172.032 172.032 175.115 -3.083 RESID 22 (N): CA 47.706 47.706 52.326 -4.620 RESID 22 (N): CB 37.373 37.373 39.757 -2.384 RESID 22 (N): H 8.031 8.031 8.153 -0.122 RESID 23 (E): N 118.056 118.056 120.037 -1.981 RESID 23 (E): HA 3.567 3.567 4.056 -0.489 RESID 23 (E): CA 58.784 58.784 60.488 -1.704 RESID 23 (E): CB 25.862 25.862 29.412 -3.550 RESID 23 (E): H 10.151 10.151 8.778 1.373 RESID 24 (K): N 118.897 118.897 118.452 0.445 RESID 24 (K): HA 4.005 4.005 4.091 -0.086 RESID 24 (K): C 176.843 176.843 178.377 -1.534 RESID 24 (K): CA 55.731 55.731 58.792 -3.061 RESID 24 (K): CB 29.371 29.371 31.821 -2.450 RESID 24 (K): H 7.839 7.839 8.328 -0.489 RESID 25 (A): N 123.210 123.210 122.309 0.901 RESID 25 (A): HA 4.169 4.169 4.257 -0.088 RESID 25 (A): C 178.048 178.048 179.519 -1.471 RESID 25 (A): CA 51.868 51.868 54.235 -2.367 RESID 25 (A): CB 16.139 16.139 18.483 -2.344 RESID 25 (A): H 7.827 7.827 7.659 0.168 RESID 26 (L): N 116.466 116.466 119.647 -3.181 RESID 26 (L): HA 4.024 4.024 3.844 0.180 RESID 26 (L): C 176.375 176.375 178.738 -2.363 RESID 26 (L): CA 54.958 54.958 57.793 -2.835 RESID 26 (L): CB 39.701 39.701 41.803 -2.102 RESID 26 (L): H 7.652 7.652 8.158 -0.506 RESID 27 (E): N 119.789 119.789 119.017 0.772 RESID 27 (E): HA 3.591 3.591 3.965 -0.374 RESID 27 (E): C 176.206 176.206 178.742 -2.536 RESID 27 (E): CA 57.072 57.072 60.023 -2.951 RESID 27 (E): CB 27.067 27.067 29.342 -2.275 RESID 27 (E): H 8.480 8.480 8.537 -0.057 RESID 28 (A): N 120.599 120.599 119.576 1.023 RESID 28 (A): HA 4.039 4.039 4.156 -0.117 RESID 28 (A): C 177.506 177.506 178.988 -1.482 RESID 28 (A): CA 51.907 51.907 54.456 -2.549 RESID 28 (A): CB 15.407 15.407 18.389 -2.982 RESID 28 (A): H 7.837 7.837 7.551 0.286 RESID 29 (V): N 115.536 115.536 118.015 -2.479 RESID 29 (V): HA 3.826 3.826 3.688 0.138 RESID 29 (V): C 174.998 174.998 177.145 -2.147 RESID 29 (V): CA 61.999 61.999 65.915 -3.916 RESID 29 (V): CB 29.878 29.878 31.730 -1.852 RESID 29 (V): H 7.626 7.626 7.457 0.169 RESID 30 (F): N 115.465 115.465 115.266 0.199 RESID 30 (F): HA 4.482 4.482 5.022 -0.540 RESID 30 (F): C 174.725 174.725 178.252 -3.527 RESID 30 (F): CA 59.628 59.628 58.752 0.876 RESID 30 (F): CB 35.394 35.394 39.897 -4.503 RESID 30 (F): H 8.514 8.514 7.979 0.535 RESID 31 (G): N 108.299 108.299 108.341 -0.042 RESID 31 (G): C 172.455 172.455 175.237 -2.782 RESID 31 (G): CA 43.505 43.505 47.156 -3.651 RESID 31 (G): H 8.294 8.294 8.803 -0.509 RESID 32 (K): N 117.309 117.309 119.944 -2.635 RESID 32 (K): HA 3.926 3.926 4.023 -0.097 RESID 32 (K): C 174.779 174.779 176.429 -1.650 RESID 32 (K): CA 54.700 54.700 57.973 -3.273 RESID 32 (K): CB 28.935 28.935 31.057 -2.122 RESID 32 (K): H 6.846 6.846 8.087 -1.241 RESID 33 (Y): N 115.635 115.635 118.218 -2.583 RESID 33 (Y): HA 4.117 4.117 4.579 -0.462 RESID 33 (Y): C 171.935 171.935 176.515 -4.580 RESID 33 (Y): CA 56.609 56.609 59.031 -2.422 RESID 33 (Y): CB 35.735 35.735 40.014 -4.279 RESID 33 (Y): H 7.593 7.593 7.706 -0.113 RESID 34 (G): N 104.503 104.503 104.521 -0.018 RESID 34 (G): C 168.962 168.962 173.860 -4.898 RESID 34 (G): CA 41.563 41.563 45.018 -3.455 RESID 34 (G): H 7.253 7.253 7.724 -0.471 RESID 35 (R): N 116.679 116.679 119.754 -3.075 RESID 35 (R): HA 4.115 4.115 4.033 0.082 RESID 35 (R): C 174.272 174.272 173.959 0.313 RESID 35 (R): CA 54.785 54.785 57.653 -2.868 RESID 35 (R): CB 27.958 27.958 30.817 -2.859 RESID 35 (R): H 8.196 8.196 8.325 -0.129 RESID 36 (I): N 128.885 128.885 118.574 10.311 RESID 36 (I): HA 3.827 3.827 4.288 -0.461 RESID 36 (I): C 173.725 173.725 175.069 -1.344 RESID 36 (I): CA 57.740 57.740 60.562 -2.822 RESID 36 (I): CB 37.006 37.006 41.450 -4.444 RESID 36 (I): H 8.760 8.760 8.245 0.515 RESID 37 (V): N 122.612 122.612 122.665 -0.053 RESID 37 (V): HA 4.083 4.083 4.391 -0.308 RESID 37 (V): C 172.917 172.917 175.005 -2.088 RESID 37 (V): CA 59.346 59.346 61.517 -2.171 RESID 37 (V): CB 30.375 30.375 34.113 -3.738 RESID 37 (V): H 8.751 8.751 8.436 0.315 RESID 38 (E): N 118.683 118.683 120.076 -1.393 RESID 38 (E): HA 4.368 4.368 4.557 -0.189 RESID 38 (E): C 170.647 170.647 174.065 -3.418 RESID 38 (E): CA 53.636 53.636 55.661 -2.026 RESID 38 (E): CB 31.112 31.112 33.249 -2.137 RESID 38 (E): H 7.075 7.075 7.856 -0.781 RESID 39 (V): N 125.880 125.880 123.816 2.064 RESID 39 (V): HA 4.319 4.319 4.219 0.100 RESID 39 (V): C 170.693 170.693 174.593 -3.900 RESID 39 (V): CA 59.056 59.056 61.732 -2.676 RESID 39 (V): CB 31.077 31.077 32.139 -1.062 RESID 39 (V): H 8.509 8.509 8.557 -0.048 RESID 40 (L): N 129.331 129.331 129.515 -0.184 RESID 40 (L): HA 4.675 4.675 4.735 -0.060 RESID 40 (L): C 171.627 171.627 174.518 -2.891 RESID 40 (L): CA 50.744 50.744 53.956 -3.212 RESID 40 (L): CB 42.066 42.066 44.398 -2.332 RESID 40 (L): H 8.928 8.928 8.676 0.252 RESID 41 (L): N 128.574 128.574 128.320 0.254 RESID 41 (L): HA 4.340 4.340 4.637 -0.297 RESID 41 (L): C 172.935 172.935 175.298 -2.363 RESID 41 (L): CA 50.876 50.876 54.045 -3.169 RESID 41 (L): CB 41.547 41.547 44.093 -2.546 RESID 41 (L): H 9.023 9.023 8.547 0.476 RESID 42 (M): N 125.617 125.617 126.716 -1.099 RESID 42 (M): HA 4.357 4.357 4.393 -0.036 RESID 42 (M): C 172.606 172.606 175.397 -2.791 RESID 42 (M): CA 51.857 51.857 53.233 -1.376 RESID 42 (M): CB 27.700 27.700 29.811 -2.111 RESID 42 (M): H 7.988 7.988 8.012 -0.024 RESID 43 (K): N 121.956 121.956 123.928 -1.972 RESID 43 (K): HA 4.759 4.759 4.505 0.254 RESID 43 (K): C 173.591 173.591 175.953 -2.362 RESID 43 (K): CA 51.608 51.608 55.832 -4.224 RESID 43 (K): CB 33.447 33.447 33.708 -0.261 RESID 43 (K): H 8.289 8.289 8.176 0.113 RESID 44 (D): N 123.608 123.608 121.381 2.227 RESID 44 (D): HA 4.471 4.471 4.795 -0.324 RESID 44 (D): C 174.790 174.790 176.201 -1.411 RESID 44 (D): CA 51.279 51.279 52.652 -1.373 RESID 44 (D): CB 40.177 40.177 42.515 -2.338 RESID 44 (D): H 8.693 8.693 8.743 -0.050 RESID 45 (R): N 126.884 126.884 122.226 4.658 RESID 45 (R): HA 3.976 3.976 4.269 -0.293 RESID 45 (R): C 174.578 174.578 176.558 -1.980 RESID 45 (R): CA 55.637 55.637 57.147 -1.510 RESID 45 (R): CB 27.544 27.544 29.747 -2.203 RESID 45 (R): H 8.875 8.875 8.761 0.114 RESID 46 (E): N 117.313 117.313 120.243 -2.930 RESID 46 (E): HA 4.182 4.182 4.151 0.031 RESID 46 (E): C 175.625 175.625 176.902 -1.277 RESID 46 (E): CA 55.628 55.628 58.715 -3.087 RESID 46 (E): CB 27.597 27.597 29.642 -2.045 RESID 46 (E): H 8.561 8.561 8.428 0.133 RESID 47 (T): N 107.019 107.019 110.559 -3.540 RESID 47 (T): HA 4.277 4.277 4.368 -0.091 RESID 47 (T): C 173.242 173.242 173.598 -0.356 RESID 47 (T): CA 58.709 58.709 62.072 -3.363 RESID 47 (T): CB 67.971 67.971 68.447 -0.476 RESID 47 (T): H 8.053 8.053 7.963 0.090 RESID 48 (N): N 117.468 117.468 117.313 0.155 RESID 48 (N): HA 4.335 4.335 4.226 0.109 RESID 48 (N): C 171.106 171.106 174.288 -3.182 RESID 48 (N): CA 52.130 52.130 54.802 -2.672 RESID 48 (N): CB 35.645 35.645 37.345 -1.700 RESID 48 (N): H 8.230 8.230 8.387 -0.157 RESID 49 (K): N 117.523 117.523 117.842 -0.319 RESID 49 (K): HA 4.296 4.296 4.508 -0.212 RESID 49 (K): C 173.910 173.910 176.609 -2.699 RESID 49 (K): CA 52.763 52.763 56.674 -3.911 RESID 49 (K): CB 31.039 31.039 33.346 -2.307 RESID 49 (K): H 7.517 7.517 7.686 -0.169 RESID 50 (S): N 115.960 115.960 115.843 0.117 RESID 50 (S): HA 4.197 4.197 4.362 -0.165 RESID 50 (S): C 173.417 173.417 175.346 -1.929 RESID 50 (S): CA 55.614 55.614 57.599 -1.985 RESID 50 (S): CB 61.524 61.524 63.658 -2.134 RESID 50 (S): H 8.705 8.705 8.286 0.419 RESID 51 (R): N 124.058 124.058 124.192 -0.134 RESID 51 (R): HA 4.308 4.308 4.469 -0.161 RESID 51 (R): C 174.657 174.657 176.885 -2.228 RESID 51 (R): CA 53.393 53.393 55.992 -2.599 RESID 51 (R): CB 28.779 28.779 30.588 -1.809 RESID 51 (R): H 9.023 9.023 8.391 0.632 RESID 52 (G): N 106.703 106.703 107.082 -0.379 RESID 52 (G): C 168.863 168.863 173.630 -4.767 RESID 52 (G): CA 42.919 42.919 45.546 -2.627 RESID 52 (G): H 9.129 9.129 8.485 0.644 RESID 53 (F): N 112.307 112.307 116.717 -4.410 RESID 53 (F): HA 5.243 5.243 5.407 -0.164 RESID 53 (F): C 169.552 169.552 172.707 -3.155 RESID 53 (F): CA 52.095 52.095 54.540 -2.445 RESID 53 (F): CB 38.914 38.914 41.387 -2.473 RESID 53 (F): H 6.845 6.845 7.303 -0.458 RESID 54 (A): N 120.987 120.987 121.391 -0.404 RESID 54 (A): HA 4.894 4.894 4.303 0.591 RESID 54 (A): C 171.062 171.062 174.270 -3.208 RESID 54 (A): CA 47.049 47.049 51.627 -4.578 RESID 54 (A): CB 22.826 22.826 22.238 0.588 RESID 54 (A): H 8.970 8.970 8.548 0.422 RESID 55 (F): N 114.157 114.157 119.083 -4.926 RESID 55 (F): HA 5.768 5.768 5.140 0.628 RESID 55 (F): C 173.605 173.605 173.094 0.511 RESID 55 (F): CA 53.080 53.080 56.878 -3.798 RESID 55 (F): CB 40.029 40.029 43.227 -3.198 RESID 55 (F): H 8.837 8.837 8.553 0.284 RESID 56 (V): N 123.812 123.812 126.467 -2.655 RESID 56 (V): HA 4.474 4.474 4.393 0.081 RESID 56 (V): C 171.401 171.401 173.965 -2.564 RESID 56 (V): CA 57.848 57.848 59.912 -2.064 RESID 56 (V): CB 32.527 32.527 34.996 -2.469 RESID 56 (V): H 8.558 8.558 7.496 1.062 RESID 57 (T): N 123.000 123.000 120.016 2.984 RESID 57 (T): HA 4.974 4.974 4.658 0.316 RESID 57 (T): C 171.340 171.340 172.986 -1.646 RESID 57 (T): CA 58.659 58.659 60.641 -1.982 RESID 57 (T): CB 66.662 66.662 71.053 -4.391 RESID 57 (T): H 8.808 8.808 8.125 0.683 RESID 58 (F): N 128.385 128.385 123.136 5.249 RESID 58 (F): HA 4.683 4.683 4.820 -0.137 RESID 58 (F): C 172.367 172.367 175.762 -3.395 RESID 58 (F): CA 55.449 55.449 56.422 -0.973 RESID 58 (F): CB 37.909 37.909 40.960 -3.051 RESID 58 (F): H 8.835 8.835 8.910 -0.075 RESID 59 (E): N 121.627 121.627 122.828 -1.201 RESID 59 (E): HA 3.766 3.766 4.158 -0.392 RESID 59 (E): C 173.666 173.666 176.929 -3.263 RESID 59 (E): CA 56.293 56.293 57.980 -1.687 RESID 59 (E): CB 27.787 27.787 30.178 -2.391 RESID 59 (E): H 8.067 8.067 8.917 -0.850 RESID 60 (S): N 112.302 112.302 114.858 -2.556 RESID 60 (S): HA 5.163 5.163 4.738 0.425 RESID 60 (S): CA 50.137 50.137 56.014 -5.877 RESID 60 (S): CB 61.350 61.350 63.472 -2.123 RESID 60 (S): H 9.333 9.333 8.076 1.257 RESID 61 (P): HA 3.998 3.998 4.355 -0.357 RESID 61 (P): CA 61.850 61.850 65.358 -3.507 RESID 61 (P): CB 29.391 29.391 31.788 -2.397 RESID 62 (A): N 121.088 121.088 120.186 0.902 RESID 62 (A): HA 3.932 3.932 3.972 -0.040 RESID 62 (A): C 176.826 176.826 179.169 -2.343 RESID 62 (A): CA 52.266 52.266 55.025 -2.759 RESID 62 (A): CB 15.618 15.618 18.314 -2.696 RESID 62 (A): H 7.821 7.821 8.326 -0.505 RESID 63 (D): N 120.099 120.099 118.036 2.063 RESID 63 (D): HA 4.092 4.092 4.383 -0.291 RESID 63 (D): C 174.505 174.505 177.497 -2.992 RESID 63 (D): CA 53.809 53.809 56.991 -3.182 RESID 63 (D): CB 37.374 37.374 40.427 -3.053 RESID 63 (D): H 6.960 6.960 7.904 -0.944 RESID 64 (A): N 119.533 119.533 120.987 -1.454 RESID 64 (A): HA 3.141 3.141 3.223 -0.082 RESID 64 (A): C 176.037 176.037 178.366 -2.329 RESID 64 (A): CA 51.399 51.399 53.330 -1.931 RESID 64 (A): CB 15.565 15.565 18.532 -2.967 RESID 64 (A): H 6.771 6.771 7.311 -0.539 RESID 65 (K): N 117.395 117.395 119.320 -1.925 RESID 65 (K): HA 3.727 3.727 3.889 -0.162 RESID 65 (K): C 176.716 176.716 178.666 -1.950 RESID 65 (K): CA 56.684 56.684 59.650 -2.966 RESID 65 (K): CB 29.183 29.183 32.391 -3.208 RESID 65 (K): H 7.478 7.478 7.420 0.058 RESID 66 (D): N 120.839 120.839 119.402 1.437 RESID 66 (D): HA 4.183 4.183 4.395 -0.212 RESID 66 (D): C 175.111 175.111 178.514 -3.403 RESID 66 (D): CA 54.430 54.430 57.012 -2.582 RESID 66 (D): CB 37.720 37.720 40.711 -2.990 RESID 66 (D): H 7.403 7.403 7.835 -0.432 RESID 67 (A): N 122.056 122.056 119.550 2.506 RESID 67 (A): HA 2.160 2.160 3.456 -1.296 RESID 67 (A): C 176.448 176.448 177.028 -0.580 RESID 67 (A): CA 51.299 51.299 53.355 -2.056 RESID 67 (A): CB 17.253 17.253 18.426 -1.173 RESID 67 (A): H 7.737 7.737 7.408 0.329 RESID 68 (A): N 118.624 118.624 117.762 0.862 RESID 68 (A): HA 3.699 3.699 4.405 -0.706 RESID 68 (A): C 176.619 176.619 176.844 -0.225 RESID 68 (A): CA 52.280 52.280 51.654 0.626 RESID 68 (A): CB 14.849 14.849 19.812 -4.963 RESID 68 (A): H 8.108 8.108 7.307 0.801 RESID 69 (R): N 116.265 116.265 117.500 -1.235 RESID 69 (R): HA 3.932 3.932 4.450 -0.518 RESID 69 (R): C 175.857 175.857 175.834 0.023 RESID 69 (R): CA 55.734 55.734 56.712 -0.978 RESID 69 (R): CB 27.249 27.249 31.434 -4.185 RESID 69 (R): H 7.599 7.599 7.853 -0.254 RESID 70 (D): N 116.202 116.202 119.454 -3.252 RESID 70 (D): HA 4.555 4.555 4.646 -0.091 RESID 70 (D): C 174.867 174.867 176.527 -1.660 RESID 70 (D): CA 53.314 53.314 55.349 -2.035 RESID 70 (D): CB 39.839 39.839 42.332 -2.493 RESID 70 (D): H 7.657 7.657 7.977 -0.320 RESID 71 (M): N 111.561 111.561 118.731 -7.170 RESID 71 (M): HA 4.742 4.742 4.283 0.459 RESID 71 (M): C 175.174 175.174 175.588 -0.414 RESID 71 (M): CA 50.378 50.378 57.082 -6.704 RESID 71 (M): CB 29.047 29.047 33.158 -4.112 RESID 71 (M): H 8.069 8.069 7.326 0.743 RESID 72 (N): N 116.196 116.196 117.305 -1.109 RESID 72 (N): HA 4.281 4.281 4.632 -0.351 RESID 72 (N): C 173.812 173.812 175.938 -2.126 RESID 72 (N): CA 53.826 53.826 54.128 -0.302 RESID 72 (N): CB 35.885 35.885 38.584 -2.699 RESID 72 (N): H 7.442 7.442 7.746 -0.304 RESID 73 (G): N 116.956 116.956 106.337 10.619 RESID 73 (G): C 171.629 171.629 174.142 -2.513 RESID 73 (G): CA 43.091 43.091 45.767 -2.676 RESID 73 (G): H 8.884 8.884 8.846 0.038 RESID 74 (K): N 120.829 120.829 118.984 1.845 RESID 74 (K): HA 4.240 4.240 4.722 -0.482 RESID 74 (K): C 172.132 172.132 174.983 -2.851 RESID 74 (K): CA 52.333 52.333 54.503 -2.170 RESID 74 (K): CB 30.131 30.131 34.444 -4.313 RESID 74 (K): H 7.797 7.797 7.900 -0.103 RESID 75 (S): N 112.883 112.883 113.637 -0.754 RESID 75 (S): HA 4.940 4.940 5.128 -0.188 RESID 75 (S): C 171.838 171.838 173.677 -1.839 RESID 75 (S): CA 54.722 54.722 57.171 -2.449 RESID 75 (S): CB 61.242 61.242 65.100 -3.858 RESID 75 (S): H 8.037 8.037 8.247 -0.210 RESID 76 (L): N 127.669 127.669 120.797 6.872 RESID 76 (L): HA 4.436 4.436 4.410 0.026 RESID 76 (L): C 173.849 173.849 177.090 -3.241 RESID 76 (L): CA 51.775 51.775 53.694 -1.919 RESID 76 (L): CB 41.886 41.886 42.892 -1.006 RESID 76 (L): H 8.988 8.988 8.675 0.313 RESID 77 (D): N 129.054 129.054 119.965 9.089 RESID 77 (D): HA 4.174 4.174 4.378 -0.204 RESID 77 (D): C 173.415 173.415 176.668 -3.253 RESID 77 (D): CA 52.876 52.876 56.321 -3.445 RESID 77 (D): CB 36.413 36.413 40.696 -4.283 RESID 77 (D): H 9.523 9.523 8.699 0.824 RESID 78 (G): N 101.915 101.915 104.440 -2.525 RESID 78 (G): C 170.989 170.989 173.285 -2.296 RESID 78 (G): CA 42.769 42.769 45.189 -2.420 RESID 78 (G): H 8.396 8.396 8.240 0.156 RESID 79 (K): N 119.791 119.791 119.663 0.128 RESID 79 (K): HA 4.546 4.546 4.634 -0.088 RESID 79 (K): C 171.513 171.513 175.087 -3.574 RESID 79 (K): CA 50.277 50.277 54.552 -4.275 RESID 79 (K): CB 31.955 31.955 34.980 -3.025 RESID 79 (K): H 7.269 7.269 7.757 -0.488 RESID 80 (A): N 125.002 125.002 126.507 -1.505 RESID 80 (A): HA 4.365 4.365 4.473 -0.108 RESID 80 (A): C 175.007 175.007 177.542 -2.535 RESID 80 (A): CA 48.381 48.381 51.558 -3.177 RESID 80 (A): CB 15.215 15.215 18.180 -2.966 RESID 80 (A): H 8.235 8.235 8.666 -0.431 RESID 81 (I): N 119.947 119.947 120.387 -0.440 RESID 81 (I): HA 4.614 4.614 4.282 0.332 RESID 81 (I): C 172.389 172.389 174.784 -2.395 RESID 81 (I): CA 57.921 57.921 61.419 -3.498 RESID 81 (I): CB 37.547 37.547 38.915 -1.368 RESID 81 (I): H 8.204 8.204 7.553 0.651 RESID 82 (K): N 123.700 123.700 120.199 3.501 RESID 82 (K): HA 4.846 4.846 4.613 0.233 RESID 82 (K): C 172.571 172.571 174.432 -1.861 RESID 82 (K): CA 51.341 51.341 55.126 -3.785 RESID 82 (K): CB 31.948 31.948 35.868 -3.920 RESID 82 (K): H 8.460 8.460 8.383 0.077 RESID 83 (V): N 123.707 123.707 123.267 0.440 RESID 83 (V): HA 5.068 5.068 4.982 0.086 RESID 83 (V): C 171.831 171.831 175.265 -3.434 RESID 83 (V): CA 57.954 57.954 60.962 -3.008 RESID 83 (V): CB 31.979 31.979 33.774 -1.795 RESID 83 (V): H 8.653 8.653 8.586 0.067 RESID 84 (E): N 123.150 123.150 126.124 -2.974 RESID 84 (E): HA 4.684 4.684 4.835 -0.151 RESID 84 (E): C 172.141 172.141 174.956 -2.815 RESID 84 (E): CA 51.305 51.305 54.165 -2.860 RESID 84 (E): CB 31.690 31.690 32.570 -0.880 RESID 84 (E): H 8.977 8.977 9.335 -0.358 RESID 85 (Q): N 121.740 121.740 119.813 1.927 RESID 85 (Q): HA 4.249 4.249 4.482 -0.233 RESID 85 (Q): C 173.263 173.263 175.722 -2.459 RESID 85 (Q): CA 54.257 54.257 54.869 -0.612 RESID 85 (Q): CB 26.519 26.519 28.824 -2.305 RESID 85 (Q): H 8.835 8.835 8.861 -0.026 RESID 86 (A): N 127.885 127.885 129.768 -1.883 RESID 86 (A): HA 4.434 4.434 4.295 0.139 RESID 86 (A): C 174.487 174.487 176.831 -2.344 RESID 86 (A): CA 50.016 50.016 52.278 -2.262 RESID 86 (A): CB 16.340 16.340 17.557 -1.217 RESID 86 (A): H 8.608 8.608 8.863 -0.255 RESID 87 (T): N 113.372 113.372 114.596 -1.224 RESID 87 (T): HA 4.339 4.339 4.536 -0.197 RESID 87 (T): C 171.331 171.331 172.843 -1.512 RESID 87 (T): CA 58.219 58.219 61.388 -3.169 RESID 87 (T): CB 67.397 67.397 70.493 -3.096 RESID 87 (T): H 8.271 8.271 7.800 0.471 RESID 88 (K): N 123.502 123.502 123.948 -0.446 RESID 88 (K): HA 4.473 4.473 4.730 -0.257 RESID 88 (K): CA 51.611 51.611 54.106 -2.495 RESID 88 (K): CB 29.867 29.867 31.351 -1.484 RESID 88 (K): H 8.203 8.203 8.523 -0.320 RESID 89 (P): HA 4.194 4.194 4.604 -0.410 RESID 89 (P): C 173.726 173.726 176.262 -2.536 RESID 89 (P): CA 60.070 60.070 63.879 -3.809 RESID 89 (P): CB 29.315 29.315 32.202 -2.887 RESID 90 (S): N 115.260 115.260 114.921 0.339 RESID 90 (S): HA 4.229 4.229 4.742 -0.513 RESID 90 (S): C 171.123 171.123 172.848 -1.725 RESID 90 (S): CA 55.017 55.017 57.596 -2.579 RESID 90 (S): CB 60.977 60.977 65.154 -4.177 RESID 90 (S): H 7.991 7.991 7.710 0.281 RESID 91 (F): N 121.128 121.128 118.616 2.512 RESID 91 (F): HA 4.527 4.527 4.744 -0.217 RESID 91 (F): C 171.798 171.798 175.171 -3.373 RESID 91 (F): CA 54.467 54.467 56.831 -2.364 RESID 91 (F): CB 37.008 37.008 41.431 -4.423 RESID 91 (F): H 8.004 8.004 8.128 -0.124 N HA C CA CB H RESID 3 (M): -0.820 -0.357 -1.869 -2.672 -5.552 -0.138 RESID 4 (V): -0.686 -0.281 -2.601 -3.699 -2.181 -0.254 RESID 5 (E): 1.852 -0.171 -2.483 -2.413 0.508 -0.451 RESID 6 (A): 1.076 -0.152 -2.563 -3.037 -2.738 0.503 RESID 7 (D): -2.194 -0.178 -1.527 -2.902 -4.519 -0.369 RESID 8 (R): -2.153 -0.549 ----- 0.109 -3.314 -0.185 RESID 9 (P): ----- -0.097 -1.190 -2.080 -0.814 ----- RESID 10 (G): -0.691 ----- -3.322 -2.668 ----- 0.397 RESID 11 (K): 2.139 -0.163 -2.990 -1.641 -4.555 -0.021 RESID 12 (L): 8.216 0.053 -1.717 -3.543 -4.889 1.617 RESID 13 (F): 0.988 -0.448 -3.114 -2.812 -4.413 0.091 RESID 14 (I): 1.782 -0.521 -3.552 -3.893 -4.873 -0.283 RESID 15 (G): -2.618 ----- -2.826 -4.799 ----- -0.072 RESID 16 (G): -3.124 ----- -1.280 -2.829 ----- -0.254 RESID 17 (L): -5.334 -0.468 -0.058 -3.002 -2.606 -0.439 RESID 18 (N): 2.970 -0.368 -0.332 -2.568 -4.278 0.878 RESID 19 (T): 9.949 -0.539 -2.857 -2.029 -3.514 0.216 RESID 20 (E): -1.853 -0.373 -1.380 -1.866 -3.277 0.433 RESID 21 (T): 1.759 -0.354 -1.909 -1.880 -4.170 -0.428 RESID 22 (N): 9.573 -0.026 -3.083 -4.620 -2.384 -0.122 RESID 23 (E): -1.981 -0.489 ----- -1.704 -3.550 1.373 RESID 24 (K): 0.445 -0.086 -1.534 -3.061 -2.450 -0.489 RESID 25 (A): 0.901 -0.088 -1.471 -2.367 -2.344 0.168 RESID 26 (L): -3.181 0.180 -2.363 -2.835 -2.102 -0.506 RESID 27 (E): 0.772 -0.374 -2.536 -2.951 -2.275 -0.057 RESID 28 (A): 1.023 -0.117 -1.482 -2.549 -2.982 0.286 RESID 29 (V): -2.479 0.138 -2.147 -3.916 -1.852 0.169 RESID 30 (F): 0.199 -0.540 -3.527 0.876 -4.503 0.535 RESID 31 (G): -0.042 ----- -2.782 -3.651 ----- -0.509 RESID 32 (K): -2.635 -0.097 -1.650 -3.273 -2.122 -1.241 RESID 33 (Y): -2.583 -0.462 -4.580 -2.422 -4.279 -0.113 RESID 34 (G): -0.018 ----- -4.898 -3.455 ----- -0.471 RESID 35 (R): -3.075 0.082 0.313 -2.868 -2.859 -0.129 RESID 36 (I): 10.311 -0.461 -1.344 -2.822 -4.444 0.515 RESID 37 (V): -0.053 -0.308 -2.088 -2.171 -3.738 0.315 RESID 38 (E): -1.393 -0.189 -3.418 -2.026 -2.137 -0.781 RESID 39 (V): 2.064 0.100 -3.900 -2.676 -1.062 -0.048 RESID 40 (L): -0.184 -0.060 -2.891 -3.212 -2.332 0.252 RESID 41 (L): 0.254 -0.297 -2.363 -3.169 -2.546 0.476 RESID 42 (M): -1.099 -0.036 -2.791 -1.376 -2.111 -0.024 RESID 43 (K): -1.972 0.254 -2.362 -4.224 -0.261 0.113 RESID 44 (D): 2.227 -0.324 -1.411 -1.373 -2.338 -0.050 RESID 45 (R): 4.658 -0.293 -1.980 -1.510 -2.203 0.114 RESID 46 (E): -2.930 0.031 -1.277 -3.087 -2.045 0.133 RESID 47 (T): -3.540 -0.091 -0.356 -3.363 -0.476 0.090 RESID 48 (N): 0.155 0.109 -3.182 -2.672 -1.700 -0.157 RESID 49 (K): -0.319 -0.212 -2.699 -3.911 -2.307 -0.169 RESID 50 (S): 0.117 -0.165 -1.929 -1.985 -2.134 0.419 RESID 51 (R): -0.134 -0.161 -2.228 -2.599 -1.809 0.632 RESID 52 (G): -0.379 ----- -4.767 -2.627 ----- 0.644 RESID 53 (F): -4.410 -0.164 -3.155 -2.445 -2.473 -0.458 RESID 54 (A): -0.404 0.591 -3.208 -4.578 0.588 0.422 RESID 55 (F): -4.926 0.628 0.511 -3.798 -3.198 0.284 RESID 56 (V): -2.655 0.081 -2.564 -2.064 -2.469 1.062 RESID 57 (T): 2.984 0.316 -1.646 -1.982 -4.391 0.683 RESID 58 (F): 5.249 -0.137 -3.395 -0.973 -3.051 -0.075 RESID 59 (E): -1.201 -0.392 -3.263 -1.687 -2.391 -0.850 RESID 60 (S): -2.556 0.425 ----- -5.877 -2.123 1.257 RESID 61 (P): ----- -0.357 ----- -3.507 -2.397 ----- RESID 62 (A): 0.902 -0.040 -2.343 -2.759 -2.696 -0.505 RESID 63 (D): 2.063 -0.291 -2.992 -3.182 -3.053 -0.944 RESID 64 (A): -1.454 -0.082 -2.329 -1.931 -2.967 -0.539 RESID 65 (K): -1.925 -0.162 -1.950 -2.966 -3.208 0.058 RESID 66 (D): 1.437 -0.212 -3.403 -2.582 -2.990 -0.432 RESID 67 (A): 2.506 -1.296 -0.580 -2.056 -1.173 0.329 RESID 68 (A): 0.862 -0.706 -0.225 0.626 -4.963 0.801 RESID 69 (R): -1.235 -0.518 0.023 -0.978 -4.185 -0.254 RESID 70 (D): -3.252 -0.091 -1.660 -2.035 -2.493 -0.320 RESID 71 (M): -7.170 0.459 -0.414 -6.704 -4.112 0.743 RESID 72 (N): -1.109 -0.351 -2.126 -0.302 -2.699 -0.304 RESID 73 (G): 10.619 ----- -2.513 -2.676 ----- 0.038 RESID 74 (K): 1.845 -0.482 -2.851 -2.170 -4.313 -0.103 RESID 75 (S): -0.754 -0.188 -1.839 -2.449 -3.858 -0.210 RESID 76 (L): 6.872 0.026 -3.241 -1.919 -1.006 0.313 RESID 77 (D): 9.089 -0.204 -3.253 -3.445 -4.283 0.824 RESID 78 (G): -2.525 ----- -2.296 -2.420 ----- 0.156 RESID 79 (K): 0.128 -0.088 -3.574 -4.275 -3.025 -0.488 RESID 80 (A): -1.505 -0.108 -2.535 -3.177 -2.966 -0.431 RESID 81 (I): -0.440 0.332 -2.395 -3.498 -1.368 0.651 RESID 82 (K): 3.501 0.233 -1.861 -3.785 -3.920 0.077 RESID 83 (V): 0.440 0.086 -3.434 -3.008 -1.795 0.067 RESID 84 (E): -2.974 -0.151 -2.815 -2.860 -0.880 -0.358 RESID 85 (Q): 1.927 -0.233 -2.459 -0.612 -2.305 -0.026 RESID 86 (A): -1.883 0.139 -2.344 -2.262 -1.217 -0.255 RESID 87 (T): -1.224 -0.197 -1.512 -3.169 -3.096 0.471 RESID 88 (K): -0.446 -0.257 ----- -2.495 -1.484 -0.320 RESID 89 (P): ----- -0.410 -2.536 -3.809 -2.887 ----- RESID 90 (S): 0.339 -0.513 -1.725 -2.579 -4.177 0.281 RESID 91 (F): 2.512 -0.217 -3.373 -2.364 -4.423 -0.124 DATA CS_STAT_INFO N RMS: 3.455 ppm Count: 86 Average Difference: -0.293 +/- 3.463 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 82 Average Difference: 0.166 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 2.520 ppm Count: 85 Average Difference: 2.279 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 2.943 ppm Count: 90 Average Difference: 2.698 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 3.060 ppm Count: 82 Average Difference: 2.789 +/- 1.266 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 86 Average Difference: -0.048 +/- 0.508 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.866 -0.270 RESID 2 (H): C 171.930 171.930 174.178 -2.248 RESID 2 (H): CA 52.879 52.879 55.684 -2.805 RESID 2 (H): CB 27.693 27.693 31.149 -3.456 RESID 3 (M): N 122.778 122.778 124.406 -1.628 RESID 3 (M): HA 4.365 4.365 4.942 -0.577 RESID 3 (M): C 173.051 173.051 174.996 -1.945 RESID 3 (M): CA 52.457 52.457 55.515 -3.058 RESID 3 (M): CB 30.267 30.267 34.670 -4.403 RESID 3 (M): H 8.407 8.407 8.742 -0.335 RESID 4 (V): N 121.985 121.985 121.694 0.291 RESID 4 (V): HA 3.992 3.992 4.230 -0.238 RESID 4 (V): C 173.161 173.161 176.124 -2.963 RESID 4 (V): CA 59.189 59.189 62.389 -3.200 RESID 4 (V): CB 30.313 30.313 32.783 -2.470 RESID 4 (V): H 8.170 8.170 8.536 -0.366 RESID 5 (E): N 124.990 124.990 124.064 0.926 RESID 5 (E): HA 4.162 4.162 4.355 -0.193 RESID 5 (E): C 173.208 173.208 175.854 -2.646 RESID 5 (E): CA 53.271 53.271 56.242 -2.971 RESID 5 (E): CB 27.861 27.861 27.550 0.311 RESID 5 (E): H 8.469 8.469 8.685 -0.216 RESID 6 (A): N 124.750 124.750 121.895 2.855 RESID 6 (A): HA 4.135 4.135 4.572 -0.437 RESID 6 (A): C 174.516 174.516 176.724 -2.208 RESID 6 (A): CA 49.571 49.571 52.246 -2.675 RESID 6 (A): CB 16.604 16.604 20.141 -3.537 RESID 6 (A): H 8.229 8.229 8.010 0.219 RESID 7 (D): N 119.477 119.477 120.429 -0.952 RESID 7 (D): HA 4.430 4.430 4.570 -0.140 RESID 7 (D): C 173.005 173.005 175.269 -2.264 RESID 7 (D): CA 51.032 51.032 54.129 -3.097 RESID 7 (D): CB 38.658 38.658 39.902 -1.244 RESID 7 (D): H 8.172 8.172 8.479 -0.307 RESID 8 (R): N 121.454 121.454 121.746 -0.292 RESID 8 (R): HA 4.103 4.103 4.809 -0.706 RESID 8 (R): CA 54.708 54.708 53.298 1.410 RESID 8 (R): CB 27.813 27.813 29.366 -1.553 RESID 8 (R): H 8.168 8.168 8.046 0.122 RESID 9 (P): HA 4.413 4.413 4.488 -0.075 RESID 9 (P): C 174.662 174.662 176.804 -2.142 RESID 9 (P): CA 60.806 60.806 62.133 -1.327 RESID 9 (P): CB 29.471 29.471 29.911 -0.440 RESID 10 (G): N 108.287 108.287 109.509 -1.222 RESID 10 (G): C 169.715 169.715 173.480 -3.765 RESID 10 (G): CA 42.529 42.529 45.777 -3.248 RESID 10 (G): H 8.769 8.769 8.235 0.534 RESID 11 (K): N 122.177 122.177 118.897 3.280 RESID 11 (K): HA 4.864 4.864 4.917 -0.053 RESID 11 (K): C 172.419 172.419 176.057 -3.638 RESID 11 (K): CA 53.417 53.417 55.617 -2.200 RESID 11 (K): CB 32.058 32.058 34.708 -2.650 RESID 11 (K): H 7.753 7.753 7.820 -0.067 RESID 12 (L): N 127.116 127.116 124.281 2.835 RESID 12 (L): HA 4.939 4.939 4.730 0.209 RESID 12 (L): C 173.185 173.185 175.411 -2.226 RESID 12 (L): CA 50.301 50.301 53.545 -3.244 RESID 12 (L): CB 42.075 42.075 45.560 -3.485 RESID 12 (L): H 9.465 9.465 8.057 1.408 RESID 13 (F): N 122.922 122.922 119.022 3.900 RESID 13 (F): HA 4.712 4.712 5.016 -0.304 RESID 13 (F): C 170.330 170.330 173.394 -3.064 RESID 13 (F): CA 54.041 54.041 57.440 -3.399 RESID 13 (F): CB 38.520 38.520 43.877 -5.357 RESID 13 (F): H 9.213 9.213 8.818 0.395 RESID 14 (I): N 128.128 128.128 124.284 3.844 RESID 14 (I): HA 4.815 4.815 5.322 -0.507 RESID 14 (I): C 171.441 171.441 174.487 -3.046 RESID 14 (I): CA 55.411 55.411 59.862 -4.451 RESID 14 (I): CB 36.448 36.448 42.016 -5.568 RESID 14 (I): H 8.304 8.304 7.900 0.404 RESID 15 (G): N 110.945 110.945 113.691 -2.746 RESID 15 (G): C 170.863 170.863 173.925 -3.062 RESID 15 (G): CA 40.913 40.913 44.858 -3.945 RESID 15 (G): H 8.965 8.965 8.653 0.312 RESID 16 (G): N 107.025 107.025 112.993 -5.968 RESID 16 (G): C 172.134 172.134 174.013 -1.879 RESID 16 (G): CA 42.862 42.862 45.141 -2.279 RESID 16 (G): H 7.865 7.865 8.869 -1.004 RESID 17 (L): N 115.104 115.104 120.103 -4.999 RESID 17 (L): HA 3.912 3.912 4.350 -0.438 RESID 17 (L): C 176.024 176.024 177.073 -1.049 RESID 17 (L): CA 51.583 51.583 53.999 -2.416 RESID 17 (L): CB 40.169 40.169 41.386 -1.218 RESID 17 (L): H 7.521 7.521 8.013 -0.492 RESID 18 (N): N 120.666 120.666 119.115 1.551 RESID 18 (N): HA 4.386 4.386 4.736 -0.350 RESID 18 (N): C 176.199 176.199 176.551 -0.352 RESID 18 (N): CA 50.302 50.302 52.909 -2.607 RESID 18 (N): CB 35.692 35.692 40.411 -4.719 RESID 18 (N): H 9.528 9.528 8.518 1.010 RESID 19 (T): N 123.230 123.230 112.263 10.967 RESID 19 (T): HA 3.699 3.699 4.116 -0.417 RESID 19 (T): C 172.195 172.195 175.294 -3.099 RESID 19 (T): CA 62.512 62.512 64.812 -2.300 RESID 19 (T): CB 65.438 65.438 69.004 -3.566 RESID 19 (T): H 8.809 8.809 8.450 0.359 RESID 20 (E): N 118.055 118.055 119.865 -1.810 RESID 20 (E): HA 4.176 4.176 4.540 -0.364 RESID 20 (E): C 174.826 174.826 176.135 -1.309 RESID 20 (E): CA 53.181 53.181 54.950 -1.769 RESID 20 (E): CB 27.076 27.076 30.238 -3.162 RESID 20 (E): H 8.703 8.703 8.259 0.444 RESID 21 (T): N 119.209 119.209 117.089 2.120 RESID 21 (T): HA 3.930 3.930 4.426 -0.496 RESID 21 (T): C 171.688 171.688 173.368 -1.680 RESID 21 (T): CA 61.882 61.882 63.289 -1.407 RESID 21 (T): CB 65.397 65.397 69.719 -4.322 RESID 21 (T): H 7.514 7.514 7.749 -0.235 RESID 22 (N): N 126.624 126.624 120.133 6.491 RESID 22 (N): HA 4.769 4.769 4.881 -0.112 RESID 22 (N): C 172.032 172.032 175.856 -3.824 RESID 22 (N): CA 47.706 47.706 52.167 -4.461 RESID 22 (N): CB 37.373 37.373 41.394 -4.021 RESID 22 (N): H 8.031 8.031 8.177 -0.146 RESID 23 (E): N 118.056 118.056 121.886 -3.830 RESID 23 (E): HA 3.567 3.567 3.936 -0.369 RESID 23 (E): CA 58.784 58.784 60.594 -1.810 RESID 23 (E): CB 25.862 25.862 29.503 -3.641 RESID 23 (E): H 10.151 10.151 8.771 1.380 RESID 24 (K): N 118.897 118.897 117.521 1.376 RESID 24 (K): HA 4.005 4.005 4.397 -0.392 RESID 24 (K): C 176.843 176.843 178.301 -1.458 RESID 24 (K): CA 55.731 55.731 58.843 -3.112 RESID 24 (K): CB 29.371 29.371 31.888 -2.517 RESID 24 (K): H 7.839 7.839 8.356 -0.517 RESID 25 (A): N 123.210 123.210 122.142 1.068 RESID 25 (A): HA 4.169 4.169 4.208 -0.039 RESID 25 (A): C 178.048 178.048 179.216 -1.168 RESID 25 (A): CA 51.868 51.868 54.120 -2.252 RESID 25 (A): CB 16.139 16.139 18.877 -2.738 RESID 25 (A): H 7.827 7.827 7.706 0.121 RESID 26 (L): N 116.466 116.466 119.263 -2.797 RESID 26 (L): HA 4.024 4.024 3.951 0.073 RESID 26 (L): C 176.375 176.375 179.014 -2.639 RESID 26 (L): CA 54.958 54.958 57.504 -2.546 RESID 26 (L): CB 39.701 39.701 41.026 -1.325 RESID 26 (L): H 7.652 7.652 7.916 -0.264 RESID 27 (E): N 119.789 119.789 119.180 0.609 RESID 27 (E): HA 3.591 3.591 3.914 -0.323 RESID 27 (E): C 176.206 176.206 178.578 -2.372 RESID 27 (E): CA 57.072 57.072 59.919 -2.848 RESID 27 (E): CB 27.067 27.067 29.184 -2.117 RESID 27 (E): H 8.480 8.480 8.448 0.032 RESID 28 (A): N 120.599 120.599 118.699 1.900 RESID 28 (A): HA 4.039 4.039 4.214 -0.175 RESID 28 (A): C 177.506 177.506 178.504 -0.998 RESID 28 (A): CA 51.907 51.907 54.022 -2.115 RESID 28 (A): CB 15.407 15.407 18.528 -3.121 RESID 28 (A): H 7.837 7.837 7.777 0.060 RESID 29 (V): N 115.536 115.536 116.760 -1.224 RESID 29 (V): HA 3.826 3.826 3.684 0.142 RESID 29 (V): C 174.998 174.998 176.423 -1.425 RESID 29 (V): CA 61.999 61.999 65.139 -3.140 RESID 29 (V): CB 29.878 29.878 31.874 -1.996 RESID 29 (V): H 7.626 7.626 7.415 0.211 RESID 30 (F): N 115.465 115.465 114.711 0.754 RESID 30 (F): HA 4.482 4.482 4.972 -0.490 RESID 30 (F): C 174.725 174.725 177.613 -2.888 RESID 30 (F): CA 59.628 59.628 58.314 1.314 RESID 30 (F): CB 35.394 35.394 40.434 -5.040 RESID 30 (F): H 8.514 8.514 7.864 0.650 RESID 31 (G): N 108.299 108.299 109.321 -1.022 RESID 31 (G): C 172.455 172.455 174.561 -2.106 RESID 31 (G): CA 43.505 43.505 46.441 -2.936 RESID 31 (G): H 8.294 8.294 8.576 -0.282 RESID 32 (K): N 117.309 117.309 117.153 0.156 RESID 32 (K): HA 3.926 3.926 4.122 -0.196 RESID 32 (K): C 174.779 174.779 176.211 -1.432 RESID 32 (K): CA 54.700 54.700 57.075 -2.375 RESID 32 (K): CB 28.935 28.935 31.044 -2.109 RESID 32 (K): H 6.846 6.846 7.959 -1.113 RESID 33 (Y): N 115.635 115.635 118.037 -2.402 RESID 33 (Y): HA 4.117 4.117 4.675 -0.558 RESID 33 (Y): C 171.935 171.935 175.992 -4.057 RESID 33 (Y): CA 56.609 56.609 57.926 -1.317 RESID 33 (Y): CB 35.735 35.735 40.583 -4.848 RESID 33 (Y): H 7.593 7.593 7.852 -0.259 RESID 34 (G): N 104.503 104.503 107.245 -2.742 RESID 34 (G): C 168.962 168.962 172.443 -3.481 RESID 34 (G): CA 41.563 41.563 45.236 -3.673 RESID 34 (G): H 7.253 7.253 7.474 -0.221 RESID 35 (R): N 116.679 116.679 121.996 -5.317 RESID 35 (R): HA 4.115 4.115 4.559 -0.444 RESID 35 (R): C 174.272 174.272 175.810 -1.538 RESID 35 (R): CA 54.785 54.785 55.282 -0.497 RESID 35 (R): CB 27.958 27.958 30.015 -2.057 RESID 35 (R): H 8.196 8.196 8.529 -0.333 RESID 36 (I): N 128.885 128.885 125.866 3.019 RESID 36 (I): HA 3.827 3.827 3.736 0.091 RESID 36 (I): C 173.725 173.725 175.774 -2.049 RESID 36 (I): CA 57.740 57.740 63.433 -5.693 RESID 36 (I): CB 37.006 37.006 38.226 -1.220 RESID 36 (I): H 8.760 8.760 8.501 0.259 RESID 37 (V): N 122.612 122.612 122.052 0.560 RESID 37 (V): HA 4.083 4.083 4.301 -0.218 RESID 37 (V): C 172.917 172.917 174.853 -1.936 RESID 37 (V): CA 59.346 59.346 61.504 -2.158 RESID 37 (V): CB 30.375 30.375 34.265 -3.890 RESID 37 (V): H 8.751 8.751 8.121 0.630 RESID 38 (E): N 118.683 118.683 120.155 -1.472 RESID 38 (E): HA 4.368 4.368 4.475 -0.107 RESID 38 (E): C 170.647 170.647 173.937 -3.290 RESID 38 (E): CA 53.636 53.636 55.743 -2.107 RESID 38 (E): CB 31.112 31.112 33.130 -2.018 RESID 38 (E): H 7.075 7.075 7.734 -0.659 RESID 39 (V): N 125.880 125.880 124.109 1.771 RESID 39 (V): HA 4.319 4.319 4.095 0.224 RESID 39 (V): C 170.693 170.693 174.537 -3.844 RESID 39 (V): CA 59.056 59.056 61.017 -1.961 RESID 39 (V): CB 31.077 31.077 31.293 -0.216 RESID 39 (V): H 8.509 8.509 8.599 -0.090 RESID 40 (L): N 129.331 129.331 126.899 2.432 RESID 40 (L): HA 4.675 4.675 4.348 0.327 RESID 40 (L): C 171.627 171.627 174.603 -2.976 RESID 40 (L): CA 50.744 50.744 54.237 -3.493 RESID 40 (L): CB 42.066 42.066 42.072 -0.006 RESID 40 (L): H 8.928 8.928 7.887 1.041 RESID 41 (L): N 128.574 128.574 126.553 2.021 RESID 41 (L): HA 4.340 4.340 4.525 -0.185 RESID 41 (L): C 172.935 172.935 175.410 -2.475 RESID 41 (L): CA 50.876 50.876 54.069 -3.193 RESID 41 (L): CB 41.547 41.547 44.420 -2.873 RESID 41 (L): H 9.023 9.023 7.952 1.071 RESID 42 (M): N 125.617 125.617 125.938 -0.321 RESID 42 (M): HA 4.357 4.357 4.643 -0.286 RESID 42 (M): C 172.606 172.606 175.124 -2.518 RESID 42 (M): CA 51.857 51.857 53.214 -1.357 RESID 42 (M): CB 27.700 27.700 31.281 -3.581 RESID 42 (M): H 7.988 7.988 8.410 -0.422 RESID 43 (K): N 121.956 121.956 124.075 -2.119 RESID 43 (K): HA 4.759 4.759 4.764 -0.005 RESID 43 (K): C 173.591 173.591 175.888 -2.297 RESID 43 (K): CA 51.608 51.608 55.295 -3.687 RESID 43 (K): CB 33.447 33.447 34.527 -1.080 RESID 43 (K): H 8.289 8.289 8.504 -0.215 RESID 44 (D): N 123.608 123.608 122.771 0.837 RESID 44 (D): HA 4.471 4.471 4.632 -0.161 RESID 44 (D): C 174.790 174.790 176.352 -1.562 RESID 44 (D): CA 51.279 51.279 54.579 -3.300 RESID 44 (D): CB 40.177 40.177 42.331 -2.154 RESID 44 (D): H 8.693 8.693 8.873 -0.180 RESID 45 (R): N 126.884 126.884 118.973 7.911 RESID 45 (R): HA 3.976 3.976 4.368 -0.392 RESID 45 (R): C 174.578 174.578 177.259 -2.681 RESID 45 (R): CA 55.637 55.637 57.005 -1.368 RESID 45 (R): CB 27.544 27.544 30.622 -3.078 RESID 45 (R): H 8.875 8.875 8.677 0.198 RESID 46 (E): N 117.313 117.313 120.131 -2.818 RESID 46 (E): HA 4.182 4.182 4.199 -0.017 RESID 46 (E): C 175.625 175.625 177.360 -1.735 RESID 46 (E): CA 55.628 55.628 58.322 -2.694 RESID 46 (E): CB 27.597 27.597 29.734 -2.137 RESID 46 (E): H 8.561 8.561 8.210 0.351 RESID 47 (T): N 107.019 107.019 111.682 -4.663 RESID 47 (T): HA 4.277 4.277 4.472 -0.195 RESID 47 (T): C 173.242 173.242 173.223 0.019 RESID 47 (T): CA 58.709 58.709 61.539 -2.830 RESID 47 (T): CB 67.971 67.971 68.183 -0.212 RESID 47 (T): H 8.053 8.053 7.815 0.238 RESID 48 (N): N 117.468 117.468 116.331 1.137 RESID 48 (N): HA 4.335 4.335 4.265 0.070 RESID 48 (N): C 171.106 171.106 174.117 -3.011 RESID 48 (N): CA 52.130 52.130 54.551 -2.421 RESID 48 (N): CB 35.645 35.645 38.006 -2.361 RESID 48 (N): H 8.230 8.230 8.551 -0.321 RESID 49 (K): N 117.523 117.523 116.217 1.306 RESID 49 (K): HA 4.296 4.296 4.450 -0.154 RESID 49 (K): C 173.910 173.910 177.304 -3.394 RESID 49 (K): CA 52.763 52.763 55.908 -3.145 RESID 49 (K): CB 31.039 31.039 33.342 -2.303 RESID 49 (K): H 7.517 7.517 7.665 -0.148 RESID 50 (S): N 115.960 115.960 114.778 1.182 RESID 50 (S): HA 4.197 4.197 4.575 -0.378 RESID 50 (S): C 173.417 173.417 175.607 -2.190 RESID 50 (S): CA 55.614 55.614 58.384 -2.770 RESID 50 (S): CB 61.524 61.524 64.100 -2.576 RESID 50 (S): H 8.705 8.705 8.246 0.459 RESID 51 (R): N 124.058 124.058 124.687 -0.629 RESID 51 (R): HA 4.308 4.308 4.405 -0.097 RESID 51 (R): C 174.657 174.657 177.256 -2.599 RESID 51 (R): CA 53.393 53.393 55.807 -2.414 RESID 51 (R): CB 28.779 28.779 30.311 -1.532 RESID 51 (R): H 9.023 9.023 8.461 0.562 RESID 52 (G): N 106.703 106.703 107.650 -0.947 RESID 52 (G): C 168.863 168.863 173.120 -4.257 RESID 52 (G): CA 42.919 42.919 46.035 -3.116 RESID 52 (G): H 9.129 9.129 8.706 0.423 RESID 53 (F): N 112.307 112.307 117.170 -4.863 RESID 53 (F): HA 5.243 5.243 5.580 -0.337 RESID 53 (F): C 169.552 169.552 172.767 -3.215 RESID 53 (F): CA 52.095 52.095 54.050 -1.955 RESID 53 (F): CB 38.914 38.914 41.708 -2.794 RESID 53 (F): H 6.845 6.845 7.484 -0.639 RESID 54 (A): N 120.987 120.987 120.453 0.534 RESID 54 (A): HA 4.894 4.894 4.081 0.813 RESID 54 (A): C 171.062 171.062 174.262 -3.200 RESID 54 (A): CA 47.049 47.049 51.389 -4.340 RESID 54 (A): CB 22.826 22.826 22.059 0.767 RESID 54 (A): H 8.970 8.970 8.538 0.432 RESID 55 (F): N 114.157 114.157 118.790 -4.633 RESID 55 (F): HA 5.768 5.768 4.777 0.991 RESID 55 (F): C 173.605 173.605 172.888 0.717 RESID 55 (F): CA 53.080 53.080 56.808 -3.728 RESID 55 (F): CB 40.029 40.029 42.682 -2.653 RESID 55 (F): H 8.837 8.837 8.196 0.641 RESID 56 (V): N 123.812 123.812 123.199 0.613 RESID 56 (V): HA 4.474 4.474 4.096 0.378 RESID 56 (V): C 171.401 171.401 174.037 -2.636 RESID 56 (V): CA 57.848 57.848 60.289 -2.441 RESID 56 (V): CB 32.527 32.527 35.477 -2.950 RESID 56 (V): H 8.558 8.558 7.953 0.605 RESID 57 (T): N 123.000 123.000 118.158 4.842 RESID 57 (T): HA 4.974 4.974 5.029 -0.055 RESID 57 (T): C 171.340 171.340 173.117 -1.777 RESID 57 (T): CA 58.659 58.659 60.568 -1.909 RESID 57 (T): CB 66.662 66.662 71.452 -4.790 RESID 57 (T): H 8.808 8.808 8.235 0.573 RESID 58 (F): N 128.385 128.385 122.738 5.647 RESID 58 (F): HA 4.683 4.683 4.700 -0.017 RESID 58 (F): C 172.367 172.367 175.241 -2.874 RESID 58 (F): CA 55.449 55.449 56.880 -1.431 RESID 58 (F): CB 37.909 37.909 41.255 -3.346 RESID 58 (F): H 8.835 8.835 8.527 0.308 RESID 59 (E): N 121.627 121.627 122.362 -0.735 RESID 59 (E): HA 3.766 3.766 4.161 -0.395 RESID 59 (E): C 173.666 173.666 175.986 -2.320 RESID 59 (E): CA 56.293 56.293 58.609 -2.316 RESID 59 (E): CB 27.787 27.787 30.281 -2.494 RESID 59 (E): H 8.067 8.067 8.490 -0.423 RESID 60 (S): N 112.302 112.302 112.587 -0.285 RESID 60 (S): HA 5.163 5.163 4.889 0.274 RESID 60 (S): CA 50.137 50.137 55.531 -5.394 RESID 60 (S): CB 61.350 61.350 64.637 -3.287 RESID 60 (S): H 9.333 9.333 7.617 1.716 RESID 61 (P): HA 3.998 3.998 4.404 -0.406 RESID 61 (P): CA 61.850 61.850 64.892 -3.042 RESID 61 (P): CB 29.391 29.391 31.892 -2.501 RESID 62 (A): N 121.088 121.088 120.640 0.448 RESID 62 (A): HA 3.932 3.932 4.070 -0.138 RESID 62 (A): C 176.826 176.826 178.616 -1.790 RESID 62 (A): CA 52.266 52.266 54.431 -2.165 RESID 62 (A): CB 15.618 15.618 18.222 -2.604 RESID 62 (A): H 7.821 7.821 8.170 -0.349 RESID 63 (D): N 120.099 120.099 115.738 4.361 RESID 63 (D): HA 4.092 4.092 4.529 -0.437 RESID 63 (D): C 174.505 174.505 175.251 -0.746 RESID 63 (D): CA 53.809 53.809 54.038 -0.229 RESID 63 (D): CB 37.374 37.374 41.264 -3.890 RESID 63 (D): H 6.960 6.960 7.960 -1.000 RESID 64 (A): N 119.533 119.533 120.206 -0.673 RESID 64 (A): HA 3.141 3.141 4.081 -0.940 RESID 64 (A): C 176.037 176.037 177.281 -1.244 RESID 64 (A): CA 51.399 51.399 51.990 -0.591 RESID 64 (A): CB 15.565 15.565 19.496 -3.931 RESID 64 (A): H 6.771 6.771 7.347 -0.576 RESID 65 (K): N 117.395 117.395 116.867 0.528 RESID 65 (K): HA 3.727 3.727 4.207 -0.480 RESID 65 (K): C 176.716 176.716 177.638 -0.922 RESID 65 (K): CA 56.684 56.684 57.823 -1.139 RESID 65 (K): CB 29.183 29.183 32.785 -3.602 RESID 65 (K): H 7.478 7.478 7.469 0.009 RESID 66 (D): N 120.839 120.839 120.648 0.191 RESID 66 (D): HA 4.183 4.183 4.469 -0.286 RESID 66 (D): C 175.111 175.111 177.684 -2.573 RESID 66 (D): CA 54.430 54.430 57.100 -2.670 RESID 66 (D): CB 37.720 37.720 41.097 -3.377 RESID 66 (D): H 7.403 7.403 7.807 -0.404 RESID 67 (A): N 122.056 122.056 121.182 0.874 RESID 67 (A): HA 2.160 2.160 3.191 -1.031 RESID 67 (A): C 176.448 176.448 178.187 -1.739 RESID 67 (A): CA 51.299 51.299 54.298 -2.999 RESID 67 (A): CB 17.253 17.253 18.018 -0.765 RESID 67 (A): H 7.737 7.737 7.929 -0.192 RESID 68 (A): N 118.624 118.624 116.927 1.697 RESID 68 (A): HA 3.699 3.699 4.232 -0.533 RESID 68 (A): C 176.619 176.619 177.441 -0.822 RESID 68 (A): CA 52.280 52.280 52.901 -0.621 RESID 68 (A): CB 14.849 14.849 19.053 -4.204 RESID 68 (A): H 8.108 8.108 7.127 0.981 RESID 69 (R): N 116.265 116.265 115.985 0.280 RESID 69 (R): HA 3.932 3.932 4.455 -0.523 RESID 69 (R): C 175.857 175.857 175.370 0.487 RESID 69 (R): CA 55.734 55.734 56.401 -0.667 RESID 69 (R): CB 27.249 27.249 31.207 -3.958 RESID 69 (R): H 7.599 7.599 7.805 -0.206 RESID 70 (D): N 116.202 116.202 119.453 -3.251 RESID 70 (D): HA 4.555 4.555 4.780 -0.225 RESID 70 (D): C 174.867 174.867 176.113 -1.246 RESID 70 (D): CA 53.314 53.314 55.213 -1.899 RESID 70 (D): CB 39.839 39.839 42.249 -2.410 RESID 70 (D): H 7.657 7.657 8.041 -0.384 RESID 71 (M): N 111.561 111.561 118.554 -6.993 RESID 71 (M): HA 4.742 4.742 4.614 0.128 RESID 71 (M): C 175.174 175.174 175.397 -0.223 RESID 71 (M): CA 50.378 50.378 55.671 -5.293 RESID 71 (M): CB 29.047 29.047 34.310 -5.263 RESID 71 (M): H 8.069 8.069 7.488 0.581 RESID 72 (N): N 116.196 116.196 118.659 -2.463 RESID 72 (N): HA 4.281 4.281 4.600 -0.319 RESID 72 (N): C 173.812 173.812 175.860 -2.048 RESID 72 (N): CA 53.826 53.826 55.270 -1.444 RESID 72 (N): CB 35.885 35.885 38.981 -3.096 RESID 72 (N): H 7.442 7.442 8.170 -0.728 RESID 73 (G): N 116.956 116.956 113.029 3.927 RESID 73 (G): C 171.629 171.629 174.597 -2.968 RESID 73 (G): CA 43.091 43.091 45.451 -2.360 RESID 73 (G): H 8.884 8.884 8.746 0.138 RESID 74 (K): N 120.829 120.829 120.803 0.026 RESID 74 (K): HA 4.240 4.240 4.407 -0.167 RESID 74 (K): C 172.132 172.132 176.607 -4.475 RESID 74 (K): CA 52.333 52.333 56.320 -3.987 RESID 74 (K): CB 30.131 30.131 33.671 -3.540 RESID 74 (K): H 7.797 7.797 7.342 0.455 RESID 75 (S): N 112.883 112.883 115.944 -3.061 RESID 75 (S): HA 4.940 4.940 4.904 0.036 RESID 75 (S): C 171.838 171.838 174.207 -2.369 RESID 75 (S): CA 54.722 54.722 57.928 -3.206 RESID 75 (S): CB 61.242 61.242 64.088 -2.846 RESID 75 (S): H 8.037 8.037 8.466 -0.429 RESID 76 (L): N 127.669 127.669 124.505 3.164 RESID 76 (L): HA 4.436 4.436 4.606 -0.170 RESID 76 (L): C 173.849 173.849 175.488 -1.639 RESID 76 (L): CA 51.775 51.775 55.519 -3.744 RESID 76 (L): CB 41.886 41.886 43.977 -2.091 RESID 76 (L): H 8.988 8.988 8.205 0.783 RESID 77 (D): N 129.054 129.054 127.532 1.522 RESID 77 (D): HA 4.174 4.174 4.303 -0.129 RESID 77 (D): C 173.415 173.415 176.221 -2.806 RESID 77 (D): CA 52.876 52.876 55.235 -2.359 RESID 77 (D): CB 36.413 36.413 39.983 -3.570 RESID 77 (D): H 9.523 9.523 9.130 0.393 RESID 78 (G): N 101.915 101.915 103.835 -1.920 RESID 78 (G): C 170.989 170.989 174.136 -3.147 RESID 78 (G): CA 42.769 42.769 45.070 -2.301 RESID 78 (G): H 8.396 8.396 8.095 0.301 RESID 79 (K): N 119.791 119.791 122.616 -2.825 RESID 79 (K): HA 4.546 4.546 4.526 0.020 RESID 79 (K): C 171.513 171.513 175.357 -3.844 RESID 79 (K): CA 50.277 50.277 54.478 -4.201 RESID 79 (K): CB 31.955 31.955 32.979 -1.024 RESID 79 (K): H 7.269 7.269 7.893 -0.624 RESID 80 (A): N 125.002 125.002 129.130 -4.128 RESID 80 (A): HA 4.365 4.365 4.652 -0.287 RESID 80 (A): C 175.007 175.007 177.714 -2.707 RESID 80 (A): CA 48.381 48.381 51.336 -2.955 RESID 80 (A): CB 15.215 15.215 18.342 -3.127 RESID 80 (A): H 8.235 8.235 8.680 -0.445 RESID 81 (I): N 119.947 119.947 120.960 -1.013 RESID 81 (I): HA 4.614 4.614 4.368 0.246 RESID 81 (I): C 172.389 172.389 174.317 -1.928 RESID 81 (I): CA 57.921 57.921 61.290 -3.369 RESID 81 (I): CB 37.547 37.547 39.336 -1.789 RESID 81 (I): H 8.204 8.204 8.146 0.058 RESID 82 (K): N 123.700 123.700 121.716 1.984 RESID 82 (K): HA 4.846 4.846 4.643 0.203 RESID 82 (K): C 172.571 172.571 174.553 -1.982 RESID 82 (K): CA 51.341 51.341 55.856 -4.515 RESID 82 (K): CB 31.948 31.948 35.138 -3.190 RESID 82 (K): H 8.460 8.460 8.492 -0.032 RESID 83 (V): N 123.707 123.707 126.072 -2.365 RESID 83 (V): HA 5.068 5.068 5.122 -0.054 RESID 83 (V): C 171.831 171.831 174.952 -3.121 RESID 83 (V): CA 57.954 57.954 60.673 -2.719 RESID 83 (V): CB 31.979 31.979 32.417 -0.438 RESID 83 (V): H 8.653 8.653 8.589 0.064 RESID 84 (E): N 123.150 123.150 125.492 -2.342 RESID 84 (E): HA 4.684 4.684 4.821 -0.137 RESID 84 (E): C 172.141 172.141 175.218 -3.077 RESID 84 (E): CA 51.305 51.305 53.456 -2.151 RESID 84 (E): CB 31.690 31.690 33.258 -1.567 RESID 84 (E): H 8.977 8.977 9.068 -0.091 RESID 85 (Q): N 121.740 121.740 118.167 3.573 RESID 85 (Q): HA 4.249 4.249 4.684 -0.435 RESID 85 (Q): C 173.263 173.263 175.741 -2.478 RESID 85 (Q): CA 54.257 54.257 54.425 -0.168 RESID 85 (Q): CB 26.519 26.519 29.502 -2.983 RESID 85 (Q): H 8.835 8.835 8.558 0.277 RESID 86 (A): N 127.885 127.885 129.792 -1.907 RESID 86 (A): HA 4.434 4.434 4.408 0.026 RESID 86 (A): C 174.487 174.487 176.668 -2.181 RESID 86 (A): CA 50.016 50.016 52.239 -2.223 RESID 86 (A): CB 16.340 16.340 17.315 -0.975 RESID 86 (A): H 8.608 8.608 8.707 -0.099 RESID 87 (T): N 113.372 113.372 115.142 -1.770 RESID 87 (T): HA 4.339 4.339 4.592 -0.253 RESID 87 (T): C 171.331 171.331 173.184 -1.853 RESID 87 (T): CA 58.219 58.219 60.887 -2.668 RESID 87 (T): CB 67.397 67.397 71.379 -3.982 RESID 87 (T): H 8.271 8.271 8.001 0.270 RESID 88 (K): N 123.502 123.502 120.289 3.213 RESID 88 (K): HA 4.473 4.473 4.757 -0.284 RESID 88 (K): CA 51.611 51.611 53.648 -2.037 RESID 88 (K): CB 29.867 29.867 31.799 -1.932 RESID 88 (K): H 8.203 8.203 8.158 0.045 RESID 89 (P): HA 4.194 4.194 4.469 -0.275 RESID 89 (P): C 173.726 173.726 176.617 -2.891 RESID 89 (P): CA 60.070 60.070 63.919 -3.849 RESID 89 (P): CB 29.315 29.315 32.206 -2.891 RESID 90 (S): N 115.260 115.260 112.942 2.318 RESID 90 (S): HA 4.229 4.229 4.877 -0.648 RESID 90 (S): C 171.123 171.123 172.859 -1.736 RESID 90 (S): CA 55.017 55.017 57.849 -2.833 RESID 90 (S): CB 60.977 60.977 66.667 -5.690 RESID 90 (S): H 7.991 7.991 8.041 -0.050 RESID 91 (F): N 121.128 121.128 120.382 0.746 RESID 91 (F): HA 4.527 4.527 4.739 -0.212 RESID 91 (F): C 171.798 171.798 174.703 -2.905 RESID 91 (F): CA 54.467 54.467 57.882 -3.415 RESID 91 (F): CB 37.008 37.008 41.339 -4.331 RESID 91 (F): H 8.004 8.004 8.794 -0.790 N HA C CA CB H RESID 3 (M): -1.628 -0.577 -1.945 -3.058 -4.403 -0.335 RESID 4 (V): 0.291 -0.238 -2.963 -3.200 -2.470 -0.366 RESID 5 (E): 0.926 -0.193 -2.646 -2.971 0.311 -0.216 RESID 6 (A): 2.855 -0.437 -2.208 -2.675 -3.537 0.219 RESID 7 (D): -0.952 -0.140 -2.264 -3.097 -1.244 -0.307 RESID 8 (R): -0.292 -0.706 ----- 1.410 -1.553 0.122 RESID 9 (P): ----- -0.075 -2.142 -1.327 -0.440 ----- RESID 10 (G): -1.222 ----- -3.765 -3.248 ----- 0.534 RESID 11 (K): 3.280 -0.053 -3.638 -2.200 -2.650 -0.067 RESID 12 (L): 2.835 0.209 -2.226 -3.244 -3.485 1.408 RESID 13 (F): 3.900 -0.304 -3.064 -3.399 -5.357 0.395 RESID 14 (I): 3.844 -0.507 -3.046 -4.451 -5.568 0.404 RESID 15 (G): -2.746 ----- -3.062 -3.945 ----- 0.312 RESID 16 (G): -5.968 ----- -1.879 -2.279 ----- -1.004 RESID 17 (L): -4.999 -0.438 -1.049 -2.416 -1.218 -0.492 RESID 18 (N): 1.551 -0.350 -0.352 -2.607 -4.719 1.010 RESID 19 (T): 10.967 -0.417 -3.099 -2.300 -3.566 0.359 RESID 20 (E): -1.810 -0.364 -1.309 -1.769 -3.162 0.444 RESID 21 (T): 2.120 -0.496 -1.680 -1.407 -4.322 -0.235 RESID 22 (N): 6.491 -0.112 -3.824 -4.461 -4.021 -0.146 RESID 23 (E): -3.830 -0.369 ----- -1.810 -3.641 1.380 RESID 24 (K): 1.376 -0.392 -1.458 -3.112 -2.517 -0.517 RESID 25 (A): 1.068 -0.039 -1.168 -2.252 -2.738 0.121 RESID 26 (L): -2.797 0.073 -2.639 -2.546 -1.325 -0.264 RESID 27 (E): 0.609 -0.323 -2.372 -2.848 -2.117 0.032 RESID 28 (A): 1.900 -0.175 -0.998 -2.115 -3.121 0.060 RESID 29 (V): -1.224 0.142 -1.425 -3.140 -1.996 0.211 RESID 30 (F): 0.754 -0.490 -2.888 1.314 -5.040 0.650 RESID 31 (G): -1.022 ----- -2.106 -2.936 ----- -0.282 RESID 32 (K): 0.156 -0.196 -1.432 -2.375 -2.109 -1.113 RESID 33 (Y): -2.402 -0.558 -4.057 -1.317 -4.848 -0.259 RESID 34 (G): -2.742 ----- -3.481 -3.673 ----- -0.221 RESID 35 (R): -5.317 -0.444 -1.538 -0.497 -2.057 -0.333 RESID 36 (I): 3.019 0.091 -2.049 -5.693 -1.220 0.259 RESID 37 (V): 0.560 -0.218 -1.936 -2.158 -3.890 0.630 RESID 38 (E): -1.472 -0.107 -3.290 -2.107 -2.018 -0.659 RESID 39 (V): 1.771 0.224 -3.844 -1.961 -0.216 -0.090 RESID 40 (L): 2.432 0.327 -2.976 -3.493 -0.006 1.041 RESID 41 (L): 2.021 -0.185 -2.475 -3.193 -2.873 1.071 RESID 42 (M): -0.321 -0.286 -2.518 -1.357 -3.581 -0.422 RESID 43 (K): -2.119 -0.005 -2.297 -3.687 -1.080 -0.215 RESID 44 (D): 0.837 -0.161 -1.562 -3.300 -2.154 -0.180 RESID 45 (R): 7.911 -0.392 -2.681 -1.368 -3.078 0.198 RESID 46 (E): -2.818 -0.017 -1.735 -2.694 -2.137 0.351 RESID 47 (T): -4.663 -0.195 0.019 -2.830 -0.212 0.238 RESID 48 (N): 1.137 0.070 -3.011 -2.421 -2.361 -0.321 RESID 49 (K): 1.306 -0.154 -3.394 -3.145 -2.303 -0.148 RESID 50 (S): 1.182 -0.378 -2.190 -2.770 -2.576 0.459 RESID 51 (R): -0.629 -0.097 -2.599 -2.414 -1.532 0.562 RESID 52 (G): -0.947 ----- -4.257 -3.116 ----- 0.423 RESID 53 (F): -4.863 -0.337 -3.215 -1.955 -2.794 -0.639 RESID 54 (A): 0.534 0.813 -3.200 -4.340 0.767 0.432 RESID 55 (F): -4.633 0.991 0.717 -3.728 -2.653 0.641 RESID 56 (V): 0.613 0.378 -2.636 -2.441 -2.950 0.605 RESID 57 (T): 4.842 -0.055 -1.777 -1.909 -4.790 0.573 RESID 58 (F): 5.647 -0.017 -2.874 -1.431 -3.346 0.308 RESID 59 (E): -0.735 -0.395 -2.320 -2.316 -2.494 -0.423 RESID 60 (S): -0.285 0.274 ----- -5.394 -3.287 1.716 RESID 61 (P): ----- -0.406 ----- -3.042 -2.501 ----- RESID 62 (A): 0.448 -0.138 -1.790 -2.165 -2.604 -0.349 RESID 63 (D): 4.361 -0.437 -0.746 -0.229 -3.890 -1.000 RESID 64 (A): -0.673 -0.940 -1.244 -0.591 -3.931 -0.576 RESID 65 (K): 0.528 -0.480 -0.922 -1.139 -3.602 0.009 RESID 66 (D): 0.191 -0.286 -2.573 -2.670 -3.377 -0.404 RESID 67 (A): 0.874 -1.031 -1.739 -2.999 -0.765 -0.192 RESID 68 (A): 1.697 -0.533 -0.822 -0.621 -4.204 0.981 RESID 69 (R): 0.280 -0.523 0.487 -0.667 -3.958 -0.206 RESID 70 (D): -3.251 -0.225 -1.246 -1.899 -2.410 -0.384 RESID 71 (M): -6.993 0.128 -0.223 -5.293 -5.263 0.581 RESID 72 (N): -2.463 -0.319 -2.048 -1.444 -3.096 -0.728 RESID 73 (G): 3.927 ----- -2.968 -2.360 ----- 0.138 RESID 74 (K): 0.026 -0.167 -4.475 -3.987 -3.540 0.455 RESID 75 (S): -3.061 0.036 -2.369 -3.206 -2.846 -0.429 RESID 76 (L): 3.164 -0.170 -1.639 -3.744 -2.091 0.783 RESID 77 (D): 1.522 -0.129 -2.806 -2.359 -3.570 0.393 RESID 78 (G): -1.920 ----- -3.147 -2.301 ----- 0.301 RESID 79 (K): -2.825 0.020 -3.844 -4.201 -1.024 -0.624 RESID 80 (A): -4.128 -0.287 -2.707 -2.955 -3.127 -0.445 RESID 81 (I): -1.013 0.246 -1.928 -3.369 -1.789 0.058 RESID 82 (K): 1.984 0.203 -1.982 -4.515 -3.190 -0.032 RESID 83 (V): -2.365 -0.054 -3.121 -2.719 -0.438 0.064 RESID 84 (E): -2.342 -0.137 -3.077 -2.151 -1.567 -0.091 RESID 85 (Q): 3.573 -0.435 -2.478 -0.168 -2.983 0.277 RESID 86 (A): -1.907 0.026 -2.181 -2.223 -0.975 -0.099 RESID 87 (T): -1.770 -0.253 -1.853 -2.668 -3.982 0.270 RESID 88 (K): 3.213 -0.284 ----- -2.037 -1.932 0.045 RESID 89 (P): ----- -0.275 -2.891 -3.849 -2.891 ----- RESID 90 (S): 2.318 -0.648 -1.736 -2.833 -5.690 -0.050 RESID 91 (F): 0.746 -0.212 -2.905 -3.415 -4.331 -0.790 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 86 Average Difference: -0.121 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 82 Average Difference: 0.192 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 2.489 ppm Count: 85 Average Difference: 2.271 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 2.853 ppm Count: 90 Average Difference: 2.576 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 3.073 ppm Count: 82 Average Difference: 2.740 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 86 Average Difference: -0.068 +/- 0.546 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.885 -0.289 RESID 2 (H): C 171.930 171.930 174.228 -2.298 RESID 2 (H): CA 52.879 52.879 56.205 -3.326 RESID 2 (H): CB 27.693 27.693 31.348 -3.655 RESID 3 (M): N 122.778 122.778 120.820 1.958 RESID 3 (M): HA 4.365 4.365 4.765 -0.400 RESID 3 (M): C 173.051 173.051 175.368 -2.317 RESID 3 (M): CA 52.457 52.457 55.459 -3.002 RESID 3 (M): CB 30.267 30.267 34.877 -4.610 RESID 3 (M): H 8.407 8.407 7.902 0.505 RESID 4 (V): N 121.985 121.985 123.528 -1.543 RESID 4 (V): HA 3.992 3.992 4.225 -0.233 RESID 4 (V): C 173.161 173.161 175.856 -2.695 RESID 4 (V): CA 59.189 59.189 62.438 -3.249 RESID 4 (V): CB 30.313 30.313 32.449 -2.135 RESID 4 (V): H 8.170 8.170 8.383 -0.213 RESID 5 (E): N 124.990 124.990 125.216 -0.226 RESID 5 (E): HA 4.162 4.162 4.631 -0.469 RESID 5 (E): C 173.208 173.208 175.299 -2.091 RESID 5 (E): CA 53.271 53.271 55.890 -2.619 RESID 5 (E): CB 27.861 27.861 29.043 -1.181 RESID 5 (E): H 8.469 8.469 8.545 -0.076 RESID 6 (A): N 124.750 124.750 125.466 -0.716 RESID 6 (A): HA 4.135 4.135 4.656 -0.521 RESID 6 (A): C 174.516 174.516 175.985 -1.469 RESID 6 (A): CA 49.571 49.571 52.237 -2.666 RESID 6 (A): CB 16.604 16.604 20.366 -3.763 RESID 6 (A): H 8.229 8.229 8.095 0.134 RESID 7 (D): N 119.477 119.477 121.519 -2.042 RESID 7 (D): HA 4.430 4.430 4.759 -0.329 RESID 7 (D): C 173.005 173.005 175.197 -2.192 RESID 7 (D): CA 51.032 51.032 54.441 -3.409 RESID 7 (D): CB 38.658 38.658 41.752 -3.094 RESID 7 (D): H 8.172 8.172 8.294 -0.122 RESID 8 (R): N 121.454 121.454 122.677 -1.223 RESID 8 (R): HA 4.103 4.103 4.680 -0.577 RESID 8 (R): CA 54.708 54.708 54.959 -0.251 RESID 8 (R): CB 27.813 27.813 32.300 -4.487 RESID 8 (R): H 8.168 8.168 8.246 -0.078 RESID 9 (P): HA 4.413 4.413 4.564 -0.151 RESID 9 (P): C 174.662 174.662 177.152 -2.490 RESID 9 (P): CA 60.806 60.806 63.031 -2.225 RESID 9 (P): CB 29.471 29.471 31.666 -2.196 RESID 10 (G): N 108.287 108.287 110.235 -1.948 RESID 10 (G): C 169.715 169.715 173.285 -3.570 RESID 10 (G): CA 42.529 42.529 44.669 -2.139 RESID 10 (G): H 8.769 8.769 8.685 0.084 RESID 11 (K): N 122.177 122.177 120.377 1.800 RESID 11 (K): HA 4.864 4.864 4.808 0.056 RESID 11 (K): C 172.419 172.419 175.796 -3.377 RESID 11 (K): CA 53.417 53.417 56.334 -2.917 RESID 11 (K): CB 32.058 32.058 34.487 -2.429 RESID 11 (K): H 7.753 7.753 7.605 0.148 RESID 12 (L): N 127.116 127.116 122.563 4.553 RESID 12 (L): HA 4.939 4.939 4.844 0.095 RESID 12 (L): C 173.185 173.185 175.990 -2.805 RESID 12 (L): CA 50.301 50.301 53.232 -2.931 RESID 12 (L): CB 42.075 42.075 45.876 -3.801 RESID 12 (L): H 9.465 9.465 8.270 1.195 RESID 13 (F): N 122.922 122.922 119.750 3.172 RESID 13 (F): HA 4.712 4.712 4.941 -0.229 RESID 13 (F): C 170.330 170.330 173.304 -2.974 RESID 13 (F): CA 54.041 54.041 57.957 -3.916 RESID 13 (F): CB 38.520 38.520 42.859 -4.339 RESID 13 (F): H 9.213 9.213 8.341 0.872 RESID 14 (I): N 128.128 128.128 125.425 2.703 RESID 14 (I): HA 4.815 4.815 5.382 -0.567 RESID 14 (I): C 171.441 171.441 175.034 -3.593 RESID 14 (I): CA 55.411 55.411 59.566 -4.155 RESID 14 (I): CB 36.448 36.448 41.153 -4.705 RESID 14 (I): H 8.304 8.304 8.857 -0.553 RESID 15 (G): N 110.945 110.945 112.329 -1.384 RESID 15 (G): C 170.863 170.863 174.015 -3.152 RESID 15 (G): CA 40.913 40.913 45.491 -4.578 RESID 15 (G): H 8.965 8.965 9.051 -0.086 RESID 16 (G): N 107.025 107.025 108.530 -1.505 RESID 16 (G): C 172.134 172.134 174.562 -2.428 RESID 16 (G): CA 42.862 42.862 44.632 -1.770 RESID 16 (G): H 7.865 7.865 8.068 -0.203 RESID 17 (L): N 115.104 115.104 120.893 -5.789 RESID 17 (L): HA 3.912 3.912 4.297 -0.385 RESID 17 (L): C 176.024 176.024 176.466 -0.442 RESID 17 (L): CA 51.583 51.583 54.382 -2.799 RESID 17 (L): CB 40.169 40.169 41.922 -1.754 RESID 17 (L): H 7.521 7.521 7.965 -0.444 RESID 18 (N): N 120.666 120.666 117.030 3.636 RESID 18 (N): HA 4.386 4.386 4.667 -0.281 RESID 18 (N): C 176.199 176.199 175.794 0.405 RESID 18 (N): CA 50.302 50.302 53.289 -2.987 RESID 18 (N): CB 35.692 35.692 39.954 -4.262 RESID 18 (N): H 9.528 9.528 8.011 1.517 RESID 19 (T): N 123.230 123.230 108.728 14.502 RESID 19 (T): HA 3.699 3.699 4.697 -0.998 RESID 19 (T): C 172.195 172.195 174.576 -2.381 RESID 19 (T): CA 62.512 62.512 62.529 -0.017 RESID 19 (T): CB 65.438 65.438 69.208 -3.770 RESID 19 (T): H 8.809 8.809 8.475 0.334 RESID 20 (E): N 118.055 118.055 119.543 -1.488 RESID 20 (E): HA 4.176 4.176 4.469 -0.293 RESID 20 (E): C 174.826 174.826 175.165 -0.339 RESID 20 (E): CA 53.181 53.181 55.586 -2.405 RESID 20 (E): CB 27.076 27.076 29.888 -2.812 RESID 20 (E): H 8.703 8.703 8.142 0.561 RESID 21 (T): N 119.209 119.209 119.178 0.031 RESID 21 (T): HA 3.930 3.930 4.308 -0.378 RESID 21 (T): C 171.688 171.688 173.518 -1.830 RESID 21 (T): CA 61.882 61.882 63.175 -1.293 RESID 21 (T): CB 65.397 65.397 69.023 -3.626 RESID 21 (T): H 7.514 7.514 7.619 -0.105 RESID 22 (N): N 126.624 126.624 124.037 2.587 RESID 22 (N): HA 4.769 4.769 4.748 0.021 RESID 22 (N): C 172.032 172.032 176.428 -4.396 RESID 22 (N): CA 47.706 47.706 51.532 -3.826 RESID 22 (N): CB 37.373 37.373 39.486 -2.113 RESID 22 (N): H 8.031 8.031 8.369 -0.338 RESID 23 (E): N 118.056 118.056 119.846 -1.790 RESID 23 (E): HA 3.567 3.567 3.919 -0.352 RESID 23 (E): CA 58.784 58.784 60.189 -1.405 RESID 23 (E): CB 25.862 25.862 29.198 -3.336 RESID 23 (E): H 10.151 10.151 8.728 1.423 RESID 24 (K): N 118.897 118.897 117.973 0.924 RESID 24 (K): HA 4.005 4.005 4.259 -0.254 RESID 24 (K): C 176.843 176.843 177.107 -0.264 RESID 24 (K): CA 55.731 55.731 58.717 -2.986 RESID 24 (K): CB 29.371 29.371 31.957 -2.586 RESID 24 (K): H 7.839 7.839 8.353 -0.514 RESID 25 (A): N 123.210 123.210 119.097 4.113 RESID 25 (A): HA 4.169 4.169 4.336 -0.167 RESID 25 (A): C 178.048 178.048 178.303 -0.255 RESID 25 (A): CA 51.868 51.868 53.072 -1.204 RESID 25 (A): CB 16.139 16.139 18.788 -2.649 RESID 25 (A): H 7.827 7.827 7.558 0.269 RESID 26 (L): N 116.466 116.466 118.315 -1.849 RESID 26 (L): HA 4.024 4.024 4.389 -0.365 RESID 26 (L): C 176.375 176.375 178.963 -2.588 RESID 26 (L): CA 54.958 54.958 56.457 -1.499 RESID 26 (L): CB 39.701 39.701 42.966 -3.265 RESID 26 (L): H 7.652 7.652 7.922 -0.270 RESID 27 (E): N 119.789 119.789 119.242 0.547 RESID 27 (E): HA 3.591 3.591 4.035 -0.444 RESID 27 (E): C 176.206 176.206 177.274 -1.068 RESID 27 (E): CA 57.072 57.072 58.594 -1.522 RESID 27 (E): CB 27.067 27.067 29.291 -2.224 RESID 27 (E): H 8.480 8.480 8.501 -0.021 RESID 28 (A): N 120.599 120.599 120.207 0.392 RESID 28 (A): HA 4.039 4.039 4.432 -0.393 RESID 28 (A): C 177.506 177.506 178.376 -0.870 RESID 28 (A): CA 51.907 51.907 53.515 -1.608 RESID 28 (A): CB 15.407 15.407 19.054 -3.647 RESID 28 (A): H 7.837 7.837 7.574 0.263 RESID 29 (V): N 115.536 115.536 117.018 -1.482 RESID 29 (V): HA 3.826 3.826 3.757 0.069 RESID 29 (V): C 174.998 174.998 176.084 -1.086 RESID 29 (V): CA 61.999 61.999 64.885 -2.886 RESID 29 (V): CB 29.878 29.878 32.048 -2.170 RESID 29 (V): H 7.626 7.626 7.881 -0.255 RESID 30 (F): N 115.465 115.465 115.330 0.135 RESID 30 (F): HA 4.482 4.482 5.110 -0.628 RESID 30 (F): C 174.725 174.725 177.665 -2.940 RESID 30 (F): CA 59.628 59.628 58.757 0.871 RESID 30 (F): CB 35.394 35.394 40.735 -5.341 RESID 30 (F): H 8.514 8.514 7.524 0.990 RESID 31 (G): N 108.299 108.299 108.570 -0.271 RESID 31 (G): C 172.455 172.455 175.999 -3.544 RESID 31 (G): CA 43.505 43.505 46.596 -3.091 RESID 31 (G): H 8.294 8.294 8.844 -0.550 RESID 32 (K): N 117.309 117.309 117.917 -0.608 RESID 32 (K): HA 3.926 3.926 4.041 -0.115 RESID 32 (K): C 174.779 174.779 176.062 -1.283 RESID 32 (K): CA 54.700 54.700 57.796 -3.096 RESID 32 (K): CB 28.935 28.935 30.807 -1.872 RESID 32 (K): H 6.846 6.846 7.907 -1.061 RESID 33 (Y): N 115.635 115.635 117.496 -1.861 RESID 33 (Y): HA 4.117 4.117 4.728 -0.611 RESID 33 (Y): C 171.935 171.935 174.669 -2.734 RESID 33 (Y): CA 56.609 56.609 57.779 -1.169 RESID 33 (Y): CB 35.735 35.735 40.477 -4.742 RESID 33 (Y): H 7.593 7.593 7.944 -0.351 RESID 34 (G): N 104.503 104.503 106.100 -1.597 RESID 34 (G): C 168.962 168.962 172.056 -3.094 RESID 34 (G): CA 41.563 41.563 45.463 -3.900 RESID 34 (G): H 7.253 7.253 7.498 -0.245 RESID 35 (R): N 116.679 116.679 121.856 -5.177 RESID 35 (R): HA 4.115 4.115 4.849 -0.734 RESID 35 (R): C 174.272 174.272 175.508 -1.236 RESID 35 (R): CA 54.785 54.785 54.596 0.189 RESID 35 (R): CB 27.958 27.958 31.373 -3.415 RESID 35 (R): H 8.196 8.196 8.922 -0.726 RESID 36 (I): N 128.885 128.885 126.033 2.852 RESID 36 (I): HA 3.827 3.827 3.849 -0.022 RESID 36 (I): C 173.725 173.725 176.166 -2.441 RESID 36 (I): CA 57.740 57.740 63.000 -5.260 RESID 36 (I): CB 37.006 37.006 38.682 -1.676 RESID 36 (I): H 8.760 8.760 8.767 -0.007 RESID 37 (V): N 122.612 122.612 123.906 -1.294 RESID 37 (V): HA 4.083 4.083 4.218 -0.135 RESID 37 (V): C 172.917 172.917 174.622 -1.705 RESID 37 (V): CA 59.346 59.346 62.074 -2.728 RESID 37 (V): CB 30.375 30.375 32.617 -2.242 RESID 37 (V): H 8.751 8.751 8.344 0.407 RESID 38 (E): N 118.683 118.683 119.492 -0.809 RESID 38 (E): HA 4.368 4.368 4.445 -0.077 RESID 38 (E): C 170.647 170.647 173.873 -3.226 RESID 38 (E): CA 53.636 53.636 55.902 -2.266 RESID 38 (E): CB 31.112 31.112 32.683 -1.571 RESID 38 (E): H 7.075 7.075 7.799 -0.724 RESID 39 (V): N 125.880 125.880 121.415 4.465 RESID 39 (V): HA 4.319 4.319 4.163 0.156 RESID 39 (V): C 170.693 170.693 174.317 -3.624 RESID 39 (V): CA 59.056 59.056 60.658 -1.602 RESID 39 (V): CB 31.077 31.077 34.950 -3.873 RESID 39 (V): H 8.509 8.509 8.276 0.233 RESID 40 (L): N 129.331 129.331 122.891 6.440 RESID 40 (L): HA 4.675 4.675 4.838 -0.163 RESID 40 (L): C 171.627 171.627 174.290 -2.663 RESID 40 (L): CA 50.744 50.744 54.174 -3.430 RESID 40 (L): CB 42.066 42.066 46.810 -4.744 RESID 40 (L): H 8.928 8.928 8.266 0.662 RESID 41 (L): N 128.574 128.574 125.604 2.970 RESID 41 (L): HA 4.340 4.340 4.769 -0.429 RESID 41 (L): C 172.935 172.935 175.639 -2.704 RESID 41 (L): CA 50.876 50.876 54.034 -3.158 RESID 41 (L): CB 41.547 41.547 44.929 -3.382 RESID 41 (L): H 9.023 9.023 8.381 0.642 RESID 42 (M): N 125.617 125.617 125.172 0.445 RESID 42 (M): HA 4.357 4.357 4.580 -0.223 RESID 42 (M): C 172.606 172.606 175.249 -2.643 RESID 42 (M): CA 51.857 51.857 54.434 -2.577 RESID 42 (M): CB 27.700 27.700 33.087 -5.387 RESID 42 (M): H 7.988 7.988 8.430 -0.442 RESID 43 (K): N 121.956 121.956 118.354 3.602 RESID 43 (K): HA 4.759 4.759 4.809 -0.050 RESID 43 (K): C 173.591 173.591 175.120 -1.529 RESID 43 (K): CA 51.608 51.608 54.948 -3.340 RESID 43 (K): CB 33.447 33.447 36.535 -3.088 RESID 43 (K): H 8.289 8.289 8.088 0.201 RESID 44 (D): N 123.608 123.608 122.446 1.162 RESID 44 (D): HA 4.471 4.471 4.671 -0.200 RESID 44 (D): C 174.790 174.790 177.043 -2.253 RESID 44 (D): CA 51.279 51.279 53.484 -2.205 RESID 44 (D): CB 40.177 40.177 42.929 -2.752 RESID 44 (D): H 8.693 8.693 8.746 -0.053 RESID 45 (R): N 126.884 126.884 124.387 2.497 RESID 45 (R): HA 3.976 3.976 4.112 -0.136 RESID 45 (R): C 174.578 174.578 177.307 -2.729 RESID 45 (R): CA 55.637 55.637 58.483 -2.846 RESID 45 (R): CB 27.544 27.544 29.728 -2.184 RESID 45 (R): H 8.875 8.875 8.630 0.245 RESID 46 (E): N 117.313 117.313 120.404 -3.091 RESID 46 (E): HA 4.182 4.182 4.218 -0.036 RESID 46 (E): C 175.625 175.625 177.164 -1.539 RESID 46 (E): CA 55.628 55.628 58.638 -3.010 RESID 46 (E): CB 27.597 27.597 30.136 -2.539 RESID 46 (E): H 8.561 8.561 8.259 0.302 RESID 47 (T): N 107.019 107.019 111.362 -4.343 RESID 47 (T): HA 4.277 4.277 4.386 -0.109 RESID 47 (T): C 173.242 173.242 173.142 0.100 RESID 47 (T): CA 58.709 58.709 62.472 -3.764 RESID 47 (T): CB 67.971 67.971 68.182 -0.211 RESID 47 (T): H 8.053 8.053 7.713 0.340 RESID 48 (N): N 117.468 117.468 117.043 0.425 RESID 48 (N): HA 4.335 4.335 4.298 0.037 RESID 48 (N): C 171.106 171.106 174.675 -3.569 RESID 48 (N): CA 52.130 52.130 54.804 -2.674 RESID 48 (N): CB 35.645 35.645 37.237 -1.592 RESID 48 (N): H 8.230 8.230 8.200 0.030 RESID 49 (K): N 117.523 117.523 117.115 0.408 RESID 49 (K): HA 4.296 4.296 4.230 0.066 RESID 49 (K): C 173.910 173.910 176.172 -2.262 RESID 49 (K): CA 52.763 52.763 56.464 -3.701 RESID 49 (K): CB 31.039 31.039 33.143 -2.104 RESID 49 (K): H 7.517 7.517 7.547 -0.030 RESID 50 (S): N 115.960 115.960 116.135 -0.175 RESID 50 (S): HA 4.197 4.197 4.737 -0.540 RESID 50 (S): C 173.417 173.417 174.241 -0.824 RESID 50 (S): CA 55.614 55.614 56.085 -0.471 RESID 50 (S): CB 61.524 61.524 63.070 -1.546 RESID 50 (S): H 8.705 8.705 8.651 0.054 RESID 51 (R): N 124.058 124.058 128.333 -4.275 RESID 51 (R): HA 4.308 4.308 4.375 -0.067 RESID 51 (R): C 174.657 174.657 177.646 -2.989 RESID 51 (R): CA 53.393 53.393 55.691 -2.298 RESID 51 (R): CB 28.779 28.779 30.659 -1.879 RESID 51 (R): H 9.023 9.023 7.856 1.167 RESID 52 (G): N 106.703 106.703 108.892 -2.189 RESID 52 (G): C 168.863 168.863 173.521 -4.658 RESID 52 (G): CA 42.919 42.919 44.753 -1.834 RESID 52 (G): H 9.129 9.129 8.840 0.289 RESID 53 (F): N 112.307 112.307 117.032 -4.725 RESID 53 (F): HA 5.243 5.243 5.402 -0.159 RESID 53 (F): C 169.552 169.552 172.911 -3.359 RESID 53 (F): CA 52.095 52.095 54.834 -2.739 RESID 53 (F): CB 38.914 38.914 41.422 -2.508 RESID 53 (F): H 6.845 6.845 7.291 -0.446 RESID 54 (A): N 120.987 120.987 122.164 -1.177 RESID 54 (A): HA 4.894 4.894 4.570 0.324 RESID 54 (A): C 171.062 171.062 174.432 -3.370 RESID 54 (A): CA 47.049 47.049 51.453 -4.404 RESID 54 (A): CB 22.826 22.826 22.706 0.120 RESID 54 (A): H 8.970 8.970 8.975 -0.005 RESID 55 (F): N 114.157 114.157 120.678 -6.521 RESID 55 (F): HA 5.768 5.768 5.007 0.761 RESID 55 (F): C 173.605 173.605 173.081 0.524 RESID 55 (F): CA 53.080 53.080 56.763 -3.683 RESID 55 (F): CB 40.029 40.029 42.753 -2.724 RESID 55 (F): H 8.837 8.837 8.022 0.815 RESID 56 (V): N 123.812 123.812 124.985 -1.173 RESID 56 (V): HA 4.474 4.474 3.705 0.769 RESID 56 (V): C 171.401 171.401 174.232 -2.831 RESID 56 (V): CA 57.848 57.848 60.324 -2.476 RESID 56 (V): CB 32.527 32.527 35.413 -2.886 RESID 56 (V): H 8.558 8.558 8.089 0.469 RESID 57 (T): N 123.000 123.000 119.999 3.001 RESID 57 (T): HA 4.974 4.974 4.974 0.000 RESID 57 (T): C 171.340 171.340 173.802 -2.462 RESID 57 (T): CA 58.659 58.659 60.788 -2.130 RESID 57 (T): CB 66.662 66.662 70.106 -3.444 RESID 57 (T): H 8.808 8.808 7.464 1.344 RESID 58 (F): N 128.385 128.385 117.443 10.942 RESID 58 (F): HA 4.683 4.683 4.610 0.073 RESID 58 (F): C 172.367 172.367 175.708 -3.341 RESID 58 (F): CA 55.449 55.449 57.384 -1.935 RESID 58 (F): CB 37.909 37.909 42.749 -4.840 RESID 58 (F): H 8.835 8.835 8.098 0.737 RESID 59 (E): N 121.627 121.627 122.086 -0.459 RESID 59 (E): HA 3.766 3.766 4.085 -0.319 RESID 59 (E): C 173.666 173.666 176.581 -2.915 RESID 59 (E): CA 56.293 56.293 59.381 -3.088 RESID 59 (E): CB 27.787 27.787 30.493 -2.706 RESID 59 (E): H 8.067 8.067 8.940 -0.873 RESID 60 (S): N 112.302 112.302 112.496 -0.194 RESID 60 (S): HA 5.163 5.163 4.904 0.259 RESID 60 (S): CA 50.137 50.137 54.669 -4.532 RESID 60 (S): CB 61.350 61.350 64.258 -2.908 RESID 60 (S): H 9.333 9.333 7.944 1.389 RESID 61 (P): HA 3.998 3.998 4.471 -0.473 RESID 61 (P): CA 61.850 61.850 65.206 -3.356 RESID 61 (P): CB 29.391 29.391 31.951 -2.559 RESID 62 (A): N 121.088 121.088 121.244 -0.156 RESID 62 (A): HA 3.932 3.932 4.141 -0.209 RESID 62 (A): C 176.826 176.826 179.083 -2.257 RESID 62 (A): CA 52.266 52.266 54.589 -2.323 RESID 62 (A): CB 15.618 15.618 17.889 -2.271 RESID 62 (A): H 7.821 7.821 8.282 -0.461 RESID 63 (D): N 120.099 120.099 120.291 -0.192 RESID 63 (D): HA 4.092 4.092 4.374 -0.282 RESID 63 (D): C 174.505 174.505 178.135 -3.630 RESID 63 (D): CA 53.809 53.809 57.205 -3.396 RESID 63 (D): CB 37.374 37.374 39.700 -2.326 RESID 63 (D): H 6.960 6.960 8.500 -1.540 RESID 64 (A): N 119.533 119.533 121.267 -1.734 RESID 64 (A): HA 3.141 3.141 3.237 -0.096 RESID 64 (A): C 176.037 176.037 179.275 -3.238 RESID 64 (A): CA 51.399 51.399 54.704 -3.305 RESID 64 (A): CB 15.565 15.565 18.432 -2.867 RESID 64 (A): H 6.771 6.771 7.393 -0.622 RESID 65 (K): N 117.395 117.395 118.704 -1.309 RESID 65 (K): HA 3.727 3.727 3.899 -0.172 RESID 65 (K): C 176.716 176.716 178.248 -1.532 RESID 65 (K): CA 56.684 56.684 59.372 -2.688 RESID 65 (K): CB 29.183 29.183 32.351 -3.168 RESID 65 (K): H 7.478 7.478 7.326 0.152 RESID 66 (D): N 120.839 120.839 118.340 2.499 RESID 66 (D): HA 4.183 4.183 4.406 -0.223 RESID 66 (D): C 175.111 175.111 177.805 -2.694 RESID 66 (D): CA 54.430 54.430 57.244 -2.814 RESID 66 (D): CB 37.720 37.720 41.208 -3.488 RESID 66 (D): H 7.403 7.403 7.940 -0.537 RESID 67 (A): N 122.056 122.056 122.002 0.054 RESID 67 (A): HA 2.160 2.160 3.309 -1.149 RESID 67 (A): C 176.448 176.448 178.749 -2.301 RESID 67 (A): CA 51.299 51.299 54.934 -3.635 RESID 67 (A): CB 17.253 17.253 18.419 -1.166 RESID 67 (A): H 7.737 7.737 7.945 -0.208 RESID 68 (A): N 118.624 118.624 116.674 1.950 RESID 68 (A): HA 3.699 3.699 4.097 -0.398 RESID 68 (A): C 176.619 176.619 177.758 -1.139 RESID 68 (A): CA 52.280 52.280 53.568 -1.288 RESID 68 (A): CB 14.849 14.849 18.600 -3.751 RESID 68 (A): H 8.108 8.108 7.706 0.402 RESID 69 (R): N 116.265 116.265 115.654 0.611 RESID 69 (R): HA 3.932 3.932 4.487 -0.555 RESID 69 (R): C 175.857 175.857 176.240 -0.383 RESID 69 (R): CA 55.734 55.734 56.158 -0.424 RESID 69 (R): CB 27.249 27.249 31.582 -4.333 RESID 69 (R): H 7.599 7.599 7.664 -0.065 RESID 70 (D): N 116.202 116.202 120.216 -4.014 RESID 70 (D): HA 4.555 4.555 4.556 -0.001 RESID 70 (D): C 174.867 174.867 177.220 -2.353 RESID 70 (D): CA 53.314 53.314 55.391 -2.077 RESID 70 (D): CB 39.839 39.839 41.719 -1.880 RESID 70 (D): H 7.657 7.657 8.270 -0.613 RESID 71 (M): N 111.561 111.561 119.088 -7.527 RESID 71 (M): HA 4.742 4.742 4.359 0.383 RESID 71 (M): C 175.174 175.174 175.794 -0.620 RESID 71 (M): CA 50.378 50.378 56.174 -5.796 RESID 71 (M): CB 29.047 29.047 32.733 -3.686 RESID 71 (M): H 8.069 8.069 8.103 -0.034 RESID 72 (N): N 116.196 116.196 118.057 -1.861 RESID 72 (N): HA 4.281 4.281 4.529 -0.248 RESID 72 (N): C 173.812 173.812 175.718 -1.906 RESID 72 (N): CA 53.826 53.826 54.701 -0.875 RESID 72 (N): CB 35.885 35.885 38.337 -2.452 RESID 72 (N): H 7.442 7.442 7.597 -0.155 RESID 73 (G): N 116.956 116.956 110.826 6.130 RESID 73 (G): C 171.629 171.629 175.027 -3.398 RESID 73 (G): CA 43.091 43.091 45.259 -2.168 RESID 73 (G): H 8.884 8.884 8.736 0.148 RESID 74 (K): N 120.829 120.829 120.585 0.244 RESID 74 (K): HA 4.240 4.240 4.516 -0.276 RESID 74 (K): C 172.132 172.132 176.251 -4.119 RESID 74 (K): CA 52.333 52.333 55.498 -3.164 RESID 74 (K): CB 30.131 30.131 32.865 -2.734 RESID 74 (K): H 7.797 7.797 7.845 -0.048 RESID 75 (S): N 112.883 112.883 115.651 -2.768 RESID 75 (S): HA 4.940 4.940 4.791 0.149 RESID 75 (S): C 171.838 171.838 173.951 -2.113 RESID 75 (S): CA 54.722 54.722 58.789 -4.067 RESID 75 (S): CB 61.242 61.242 64.067 -2.825 RESID 75 (S): H 8.037 8.037 8.340 -0.303 RESID 76 (L): N 127.669 127.669 123.632 4.037 RESID 76 (L): HA 4.436 4.436 4.678 -0.242 RESID 76 (L): C 173.849 173.849 175.843 -1.994 RESID 76 (L): CA 51.775 51.775 55.398 -3.623 RESID 76 (L): CB 41.886 41.886 44.370 -2.484 RESID 76 (L): H 8.988 8.988 8.138 0.850 RESID 77 (D): N 129.054 129.054 126.230 2.824 RESID 77 (D): HA 4.174 4.174 4.320 -0.146 RESID 77 (D): C 173.415 173.415 176.607 -3.192 RESID 77 (D): CA 52.876 52.876 54.754 -1.878 RESID 77 (D): CB 36.413 36.413 40.483 -4.070 RESID 77 (D): H 9.523 9.523 9.063 0.460 RESID 78 (G): N 101.915 101.915 103.146 -1.231 RESID 78 (G): C 170.989 170.989 174.443 -3.454 RESID 78 (G): CA 42.769 42.769 45.206 -2.437 RESID 78 (G): H 8.396 8.396 8.352 0.044 RESID 79 (K): N 119.791 119.791 122.866 -3.075 RESID 79 (K): HA 4.546 4.546 4.448 0.098 RESID 79 (K): C 171.513 171.513 175.769 -4.256 RESID 79 (K): CA 50.277 50.277 54.166 -3.889 RESID 79 (K): CB 31.955 31.955 32.297 -0.342 RESID 79 (K): H 7.269 7.269 7.886 -0.617 RESID 80 (A): N 125.002 125.002 129.398 -4.396 RESID 80 (A): HA 4.365 4.365 4.363 0.002 RESID 80 (A): C 175.007 175.007 177.171 -2.164 RESID 80 (A): CA 48.381 48.381 52.612 -4.231 RESID 80 (A): CB 15.215 15.215 18.524 -3.309 RESID 80 (A): H 8.235 8.235 8.864 -0.629 RESID 81 (I): N 119.947 119.947 120.871 -0.924 RESID 81 (I): HA 4.614 4.614 4.662 -0.048 RESID 81 (I): C 172.389 172.389 174.461 -2.072 RESID 81 (I): CA 57.921 57.921 59.999 -2.078 RESID 81 (I): CB 37.547 37.547 40.430 -2.883 RESID 81 (I): H 8.204 8.204 8.607 -0.403 RESID 82 (K): N 123.700 123.700 121.082 2.618 RESID 82 (K): HA 4.846 4.846 4.666 0.180 RESID 82 (K): C 172.571 172.571 174.317 -1.746 RESID 82 (K): CA 51.341 51.341 55.758 -4.417 RESID 82 (K): CB 31.948 31.948 34.660 -2.712 RESID 82 (K): H 8.460 8.460 8.586 -0.126 RESID 83 (V): N 123.707 123.707 126.781 -3.074 RESID 83 (V): HA 5.068 5.068 4.944 0.124 RESID 83 (V): C 171.831 171.831 175.593 -3.762 RESID 83 (V): CA 57.954 57.954 61.627 -3.673 RESID 83 (V): CB 31.979 31.979 33.702 -1.723 RESID 83 (V): H 8.653 8.653 8.681 -0.028 RESID 84 (E): N 123.150 123.150 126.315 -3.165 RESID 84 (E): HA 4.684 4.684 4.878 -0.194 RESID 84 (E): C 172.141 172.141 174.712 -2.571 RESID 84 (E): CA 51.305 51.305 54.138 -2.833 RESID 84 (E): CB 31.690 31.690 34.351 -2.661 RESID 84 (E): H 8.977 8.977 9.216 -0.239 RESID 85 (Q): N 121.740 121.740 118.754 2.986 RESID 85 (Q): HA 4.249 4.249 4.606 -0.357 RESID 85 (Q): C 173.263 173.263 175.308 -2.045 RESID 85 (Q): CA 54.257 54.257 54.443 -0.186 RESID 85 (Q): CB 26.519 26.519 29.811 -3.292 RESID 85 (Q): H 8.835 8.835 8.686 0.149 RESID 86 (A): N 127.885 127.885 130.742 -2.857 RESID 86 (A): HA 4.434 4.434 4.177 0.257 RESID 86 (A): C 174.487 174.487 176.525 -2.038 RESID 86 (A): CA 50.016 50.016 52.343 -2.328 RESID 86 (A): CB 16.340 16.340 18.131 -1.791 RESID 86 (A): H 8.608 8.608 8.694 -0.086 RESID 87 (T): N 113.372 113.372 117.295 -3.923 RESID 87 (T): HA 4.339 4.339 4.530 -0.191 RESID 87 (T): C 171.331 171.331 174.125 -2.794 RESID 87 (T): CA 58.219 58.219 61.149 -2.930 RESID 87 (T): CB 67.397 67.397 71.140 -3.743 RESID 87 (T): H 8.271 8.271 7.724 0.547 RESID 88 (K): N 123.502 123.502 124.192 -0.690 RESID 88 (K): HA 4.473 4.473 4.338 0.135 RESID 88 (K): CA 51.611 51.611 55.590 -3.979 RESID 88 (K): CB 29.867 29.867 31.637 -1.770 RESID 88 (K): H 8.203 8.203 8.423 -0.220 RESID 89 (P): HA 4.194 4.194 4.358 -0.164 RESID 89 (P): C 173.726 173.726 176.360 -2.634 RESID 89 (P): CA 60.070 60.070 63.826 -3.756 RESID 89 (P): CB 29.315 29.315 31.898 -2.583 RESID 90 (S): N 115.260 115.260 112.687 2.573 RESID 90 (S): HA 4.229 4.229 4.591 -0.362 RESID 90 (S): C 171.123 171.123 172.606 -1.483 RESID 90 (S): CA 55.017 55.017 57.416 -2.399 RESID 90 (S): CB 60.977 60.977 65.022 -4.045 RESID 90 (S): H 7.991 7.991 7.728 0.263 RESID 91 (F): N 121.128 121.128 120.837 0.291 RESID 91 (F): HA 4.527 4.527 4.902 -0.375 RESID 91 (F): C 171.798 171.798 174.519 -2.721 RESID 91 (F): CA 54.467 54.467 58.486 -4.019 RESID 91 (F): CB 37.008 37.008 40.661 -3.653 RESID 91 (F): H 8.004 8.004 8.758 -0.754 N HA C CA CB H RESID 3 (M): 1.958 -0.400 -2.317 -3.002 -4.610 0.505 RESID 4 (V): -1.543 -0.233 -2.695 -3.249 -2.135 -0.213 RESID 5 (E): -0.226 -0.469 -2.091 -2.619 -1.181 -0.076 RESID 6 (A): -0.716 -0.521 -1.469 -2.666 -3.763 0.134 RESID 7 (D): -2.042 -0.329 -2.192 -3.409 -3.094 -0.122 RESID 8 (R): -1.223 -0.577 ----- -0.251 -4.487 -0.078 RESID 9 (P): ----- -0.151 -2.490 -2.225 -2.196 ----- RESID 10 (G): -1.948 ----- -3.570 -2.139 ----- 0.084 RESID 11 (K): 1.800 0.056 -3.377 -2.917 -2.429 0.148 RESID 12 (L): 4.553 0.095 -2.805 -2.931 -3.801 1.195 RESID 13 (F): 3.172 -0.229 -2.974 -3.916 -4.339 0.872 RESID 14 (I): 2.703 -0.567 -3.593 -4.155 -4.705 -0.553 RESID 15 (G): -1.384 ----- -3.152 -4.578 ----- -0.086 RESID 16 (G): -1.505 ----- -2.428 -1.770 ----- -0.203 RESID 17 (L): -5.789 -0.385 -0.442 -2.799 -1.754 -0.444 RESID 18 (N): 3.636 -0.281 0.405 -2.987 -4.262 1.517 RESID 19 (T): 14.502 -0.998 -2.381 -0.017 -3.770 0.334 RESID 20 (E): -1.488 -0.293 -0.339 -2.405 -2.812 0.561 RESID 21 (T): 0.031 -0.378 -1.830 -1.293 -3.626 -0.105 RESID 22 (N): 2.587 0.021 -4.396 -3.826 -2.113 -0.338 RESID 23 (E): -1.790 -0.352 ----- -1.405 -3.336 1.423 RESID 24 (K): 0.924 -0.254 -0.264 -2.986 -2.586 -0.514 RESID 25 (A): 4.113 -0.167 -0.255 -1.204 -2.649 0.269 RESID 26 (L): -1.849 -0.365 -2.588 -1.499 -3.265 -0.270 RESID 27 (E): 0.547 -0.444 -1.068 -1.522 -2.224 -0.021 RESID 28 (A): 0.392 -0.393 -0.870 -1.608 -3.647 0.263 RESID 29 (V): -1.482 0.069 -1.086 -2.886 -2.170 -0.255 RESID 30 (F): 0.135 -0.628 -2.940 0.871 -5.341 0.990 RESID 31 (G): -0.271 ----- -3.544 -3.091 ----- -0.550 RESID 32 (K): -0.608 -0.115 -1.283 -3.096 -1.872 -1.061 RESID 33 (Y): -1.861 -0.611 -2.734 -1.169 -4.742 -0.351 RESID 34 (G): -1.597 ----- -3.094 -3.900 ----- -0.245 RESID 35 (R): -5.177 -0.734 -1.236 0.189 -3.415 -0.726 RESID 36 (I): 2.852 -0.022 -2.441 -5.260 -1.676 -0.007 RESID 37 (V): -1.294 -0.135 -1.705 -2.728 -2.242 0.407 RESID 38 (E): -0.809 -0.077 -3.226 -2.266 -1.571 -0.724 RESID 39 (V): 4.465 0.156 -3.624 -1.602 -3.873 0.233 RESID 40 (L): 6.440 -0.163 -2.663 -3.430 -4.744 0.662 RESID 41 (L): 2.970 -0.429 -2.704 -3.158 -3.382 0.642 RESID 42 (M): 0.445 -0.223 -2.643 -2.577 -5.387 -0.442 RESID 43 (K): 3.602 -0.050 -1.529 -3.340 -3.088 0.201 RESID 44 (D): 1.162 -0.200 -2.253 -2.205 -2.752 -0.053 RESID 45 (R): 2.497 -0.136 -2.729 -2.846 -2.184 0.245 RESID 46 (E): -3.091 -0.036 -1.539 -3.010 -2.539 0.302 RESID 47 (T): -4.343 -0.109 0.100 -3.764 -0.211 0.340 RESID 48 (N): 0.425 0.037 -3.569 -2.674 -1.592 0.030 RESID 49 (K): 0.408 0.066 -2.262 -3.701 -2.104 -0.030 RESID 50 (S): -0.175 -0.540 -0.824 -0.471 -1.546 0.054 RESID 51 (R): -4.275 -0.067 -2.989 -2.298 -1.879 1.167 RESID 52 (G): -2.189 ----- -4.658 -1.834 ----- 0.289 RESID 53 (F): -4.725 -0.159 -3.359 -2.739 -2.508 -0.446 RESID 54 (A): -1.177 0.324 -3.370 -4.404 0.120 -0.005 RESID 55 (F): -6.521 0.761 0.524 -3.683 -2.724 0.815 RESID 56 (V): -1.173 0.769 -2.831 -2.476 -2.886 0.469 RESID 57 (T): 3.001 0.000 -2.462 -2.130 -3.444 1.344 RESID 58 (F): 10.942 0.073 -3.341 -1.935 -4.840 0.737 RESID 59 (E): -0.459 -0.319 -2.915 -3.088 -2.706 -0.873 RESID 60 (S): -0.194 0.259 ----- -4.532 -2.908 1.389 RESID 61 (P): ----- -0.473 ----- -3.356 -2.559 ----- RESID 62 (A): -0.156 -0.209 -2.257 -2.323 -2.271 -0.461 RESID 63 (D): -0.192 -0.282 -3.630 -3.396 -2.326 -1.540 RESID 64 (A): -1.734 -0.096 -3.238 -3.305 -2.867 -0.622 RESID 65 (K): -1.309 -0.172 -1.532 -2.688 -3.168 0.152 RESID 66 (D): 2.499 -0.223 -2.694 -2.814 -3.488 -0.537 RESID 67 (A): 0.054 -1.149 -2.301 -3.635 -1.166 -0.208 RESID 68 (A): 1.950 -0.398 -1.139 -1.288 -3.751 0.402 RESID 69 (R): 0.611 -0.555 -0.383 -0.424 -4.333 -0.065 RESID 70 (D): -4.014 -0.001 -2.353 -2.077 -1.880 -0.613 RESID 71 (M): -7.527 0.383 -0.620 -5.796 -3.686 -0.034 RESID 72 (N): -1.861 -0.248 -1.906 -0.875 -2.452 -0.155 RESID 73 (G): 6.130 ----- -3.398 -2.168 ----- 0.148 RESID 74 (K): 0.244 -0.276 -4.119 -3.164 -2.734 -0.048 RESID 75 (S): -2.768 0.149 -2.113 -4.067 -2.825 -0.303 RESID 76 (L): 4.037 -0.242 -1.994 -3.623 -2.484 0.850 RESID 77 (D): 2.824 -0.146 -3.192 -1.878 -4.070 0.460 RESID 78 (G): -1.231 ----- -3.454 -2.437 ----- 0.044 RESID 79 (K): -3.075 0.098 -4.256 -3.889 -0.342 -0.617 RESID 80 (A): -4.396 0.002 -2.164 -4.231 -3.309 -0.629 RESID 81 (I): -0.924 -0.048 -2.072 -2.078 -2.883 -0.403 RESID 82 (K): 2.618 0.180 -1.746 -4.417 -2.712 -0.126 RESID 83 (V): -3.074 0.124 -3.762 -3.673 -1.723 -0.028 RESID 84 (E): -3.165 -0.194 -2.571 -2.833 -2.661 -0.239 RESID 85 (Q): 2.986 -0.357 -2.045 -0.186 -3.292 0.149 RESID 86 (A): -2.857 0.257 -2.038 -2.328 -1.791 -0.086 RESID 87 (T): -3.923 -0.191 -2.794 -2.930 -3.743 0.547 RESID 88 (K): -0.690 0.135 ----- -3.979 -1.770 -0.220 RESID 89 (P): ----- -0.164 -2.634 -3.756 -2.583 ----- RESID 90 (S): 2.573 -0.362 -1.483 -2.399 -4.045 0.263 RESID 91 (F): 0.291 -0.375 -2.721 -4.019 -3.653 -0.754 DATA CS_STAT_INFO N RMS: 3.403 ppm Count: 86 Average Difference: -0.015 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 82 Average Difference: 0.183 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 2.565 ppm Count: 85 Average Difference: 2.318 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 2.948 ppm Count: 90 Average Difference: 2.689 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 3.096 ppm Count: 82 Average Difference: 2.893 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 86 Average Difference: -0.048 +/- 0.575 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.552 0.044 RESID 2 (H): C 171.930 171.930 174.975 -3.045 RESID 2 (H): CA 52.879 52.879 56.254 -3.374 RESID 2 (H): CB 27.693 27.693 30.688 -2.995 RESID 3 (M): N 122.778 122.778 120.948 1.830 RESID 3 (M): HA 4.365 4.365 4.723 -0.358 RESID 3 (M): C 173.051 173.051 177.004 -3.953 RESID 3 (M): CA 52.457 52.457 54.945 -2.488 RESID 3 (M): CB 30.267 30.267 34.214 -3.947 RESID 3 (M): H 8.407 8.407 8.586 -0.179 RESID 4 (V): N 121.985 121.985 123.642 -1.657 RESID 4 (V): HA 3.992 3.992 4.074 -0.082 RESID 4 (V): C 173.161 173.161 175.443 -2.282 RESID 4 (V): CA 59.189 59.189 62.350 -3.161 RESID 4 (V): CB 30.313 30.313 30.344 -0.031 RESID 4 (V): H 8.170 8.170 8.968 -0.798 RESID 5 (E): N 124.990 124.990 120.717 4.273 RESID 5 (E): HA 4.162 4.162 4.228 -0.066 RESID 5 (E): C 173.208 173.208 176.407 -3.199 RESID 5 (E): CA 53.271 53.271 56.528 -3.257 RESID 5 (E): CB 27.861 27.861 29.276 -1.415 RESID 5 (E): H 8.469 8.469 7.972 0.497 RESID 6 (A): N 124.750 124.750 123.412 1.338 RESID 6 (A): HA 4.135 4.135 4.250 -0.115 RESID 6 (A): C 174.516 174.516 176.990 -2.474 RESID 6 (A): CA 49.571 49.571 51.705 -2.134 RESID 6 (A): CB 16.604 16.604 19.412 -2.808 RESID 6 (A): H 8.229 8.229 7.795 0.434 RESID 7 (D): N 119.477 119.477 120.070 -0.593 RESID 7 (D): HA 4.430 4.430 4.532 -0.102 RESID 7 (D): C 173.005 173.005 175.372 -2.367 RESID 7 (D): CA 51.032 51.032 54.220 -3.188 RESID 7 (D): CB 38.658 38.658 41.944 -3.286 RESID 7 (D): H 8.172 8.172 8.393 -0.221 RESID 8 (R): N 121.454 121.454 115.285 6.169 RESID 8 (R): HA 4.103 4.103 4.582 -0.479 RESID 8 (R): CA 54.708 54.708 54.160 0.548 RESID 8 (R): CB 27.813 27.813 30.800 -2.987 RESID 8 (R): H 8.168 8.168 8.124 0.044 RESID 9 (P): HA 4.413 4.413 4.508 -0.095 RESID 9 (P): C 174.662 174.662 177.178 -2.516 RESID 9 (P): CA 60.806 60.806 62.767 -1.962 RESID 9 (P): CB 29.471 29.471 30.193 -0.722 RESID 10 (G): N 108.287 108.287 109.442 -1.155 RESID 10 (G): C 169.715 169.715 173.218 -3.503 RESID 10 (G): CA 42.529 42.529 45.862 -3.333 RESID 10 (G): H 8.769 8.769 8.113 0.656 RESID 11 (K): N 122.177 122.177 118.125 4.052 RESID 11 (K): HA 4.864 4.864 4.225 0.639 RESID 11 (K): C 172.419 172.419 174.638 -2.219 RESID 11 (K): CA 53.417 53.417 55.252 -1.835 RESID 11 (K): CB 32.058 32.058 33.395 -1.337 RESID 11 (K): H 7.753 7.753 7.694 0.059 RESID 12 (L): N 127.116 127.116 123.806 3.310 RESID 12 (L): HA 4.939 4.939 4.570 0.369 RESID 12 (L): C 173.185 173.185 175.795 -2.610 RESID 12 (L): CA 50.301 50.301 53.489 -3.188 RESID 12 (L): CB 42.075 42.075 45.274 -3.199 RESID 12 (L): H 9.465 9.465 7.506 1.959 RESID 13 (F): N 122.922 122.922 120.348 2.574 RESID 13 (F): HA 4.712 4.712 5.025 -0.313 RESID 13 (F): C 170.330 170.330 173.593 -3.263 RESID 13 (F): CA 54.041 54.041 57.061 -3.020 RESID 13 (F): CB 38.520 38.520 43.308 -4.788 RESID 13 (F): H 9.213 9.213 8.648 0.565 RESID 14 (I): N 128.128 128.128 125.490 2.638 RESID 14 (I): HA 4.815 4.815 5.406 -0.591 RESID 14 (I): C 171.441 171.441 174.837 -3.396 RESID 14 (I): CA 55.411 55.411 59.709 -4.298 RESID 14 (I): CB 36.448 36.448 41.744 -5.296 RESID 14 (I): H 8.304 8.304 7.629 0.675 RESID 15 (G): N 110.945 110.945 111.113 -0.168 RESID 15 (G): C 170.863 170.863 173.794 -2.931 RESID 15 (G): CA 40.913 40.913 44.455 -3.542 RESID 15 (G): H 8.965 8.965 8.840 0.125 RESID 16 (G): N 107.025 107.025 107.882 -0.857 RESID 16 (G): C 172.134 172.134 174.846 -2.712 RESID 16 (G): CA 42.862 42.862 45.678 -2.816 RESID 16 (G): H 7.865 7.865 8.239 -0.374 RESID 17 (L): N 115.104 115.104 118.158 -3.054 RESID 17 (L): HA 3.912 3.912 4.379 -0.467 RESID 17 (L): C 176.024 176.024 176.423 -0.399 RESID 17 (L): CA 51.583 51.583 54.269 -2.686 RESID 17 (L): CB 40.169 40.169 42.658 -2.489 RESID 17 (L): H 7.521 7.521 7.997 -0.476 RESID 18 (N): N 120.666 120.666 117.612 3.054 RESID 18 (N): HA 4.386 4.386 4.678 -0.292 RESID 18 (N): C 176.199 176.199 176.235 -0.036 RESID 18 (N): CA 50.302 50.302 53.517 -3.215 RESID 18 (N): CB 35.692 35.692 40.039 -4.348 RESID 18 (N): H 9.528 9.528 8.747 0.781 RESID 19 (T): N 123.230 123.230 109.655 13.575 RESID 19 (T): HA 3.699 3.699 4.477 -0.778 RESID 19 (T): C 172.195 172.195 174.850 -2.655 RESID 19 (T): CA 62.512 62.512 63.350 -0.838 RESID 19 (T): CB 65.438 65.438 69.094 -3.656 RESID 19 (T): H 8.809 8.809 8.387 0.422 RESID 20 (E): N 118.055 118.055 121.294 -3.239 RESID 20 (E): HA 4.176 4.176 4.611 -0.435 RESID 20 (E): C 174.826 174.826 175.587 -0.761 RESID 20 (E): CA 53.181 53.181 55.985 -2.804 RESID 20 (E): CB 27.076 27.076 30.264 -3.188 RESID 20 (E): H 8.703 8.703 7.867 0.836 RESID 21 (T): N 119.209 119.209 116.262 2.947 RESID 21 (T): HA 3.930 3.930 4.335 -0.405 RESID 21 (T): C 171.688 171.688 173.750 -2.062 RESID 21 (T): CA 61.882 61.882 63.648 -1.766 RESID 21 (T): CB 65.397 65.397 69.502 -4.105 RESID 21 (T): H 7.514 7.514 7.995 -0.481 RESID 22 (N): N 126.624 126.624 121.633 4.991 RESID 22 (N): HA 4.769 4.769 4.880 -0.111 RESID 22 (N): C 172.032 172.032 175.904 -3.872 RESID 22 (N): CA 47.706 47.706 52.117 -4.411 RESID 22 (N): CB 37.373 37.373 41.312 -3.939 RESID 22 (N): H 8.031 8.031 8.241 -0.210 RESID 23 (E): N 118.056 118.056 121.850 -3.794 RESID 23 (E): HA 3.567 3.567 3.792 -0.225 RESID 23 (E): CA 58.784 58.784 60.508 -1.724 RESID 23 (E): CB 25.862 25.862 29.404 -3.542 RESID 23 (E): H 10.151 10.151 8.875 1.276 RESID 24 (K): N 118.897 118.897 117.878 1.019 RESID 24 (K): HA 4.005 4.005 4.353 -0.348 RESID 24 (K): C 176.843 176.843 178.366 -1.523 RESID 24 (K): CA 55.731 55.731 58.854 -3.123 RESID 24 (K): CB 29.371 29.371 31.840 -2.469 RESID 24 (K): H 7.839 7.839 8.273 -0.434 RESID 25 (A): N 123.210 123.210 121.910 1.300 RESID 25 (A): HA 4.169 4.169 4.170 -0.001 RESID 25 (A): C 178.048 178.048 179.839 -1.791 RESID 25 (A): CA 51.868 51.868 54.730 -2.862 RESID 25 (A): CB 16.139 16.139 18.404 -2.265 RESID 25 (A): H 7.827 7.827 8.032 -0.205 RESID 26 (L): N 116.466 116.466 118.848 -2.382 RESID 26 (L): HA 4.024 4.024 4.112 -0.088 RESID 26 (L): C 176.375 176.375 179.118 -2.743 RESID 26 (L): CA 54.958 54.958 57.349 -2.391 RESID 26 (L): CB 39.701 39.701 40.898 -1.197 RESID 26 (L): H 7.652 7.652 7.949 -0.297 RESID 27 (E): N 119.789 119.789 118.949 0.840 RESID 27 (E): HA 3.591 3.591 3.861 -0.270 RESID 27 (E): C 176.206 176.206 178.801 -2.595 RESID 27 (E): CA 57.072 57.072 59.784 -2.712 RESID 27 (E): CB 27.067 27.067 29.216 -2.149 RESID 27 (E): H 8.480 8.480 8.258 0.222 RESID 28 (A): N 120.599 120.599 120.410 0.189 RESID 28 (A): HA 4.039 4.039 4.219 -0.180 RESID 28 (A): C 177.506 177.506 179.056 -1.550 RESID 28 (A): CA 51.907 51.907 54.595 -2.688 RESID 28 (A): CB 15.407 15.407 18.507 -3.100 RESID 28 (A): H 7.837 7.837 7.368 0.469 RESID 29 (V): N 115.536 115.536 118.517 -2.981 RESID 29 (V): HA 3.826 3.826 3.720 0.106 RESID 29 (V): C 174.998 174.998 178.456 -3.458 RESID 29 (V): CA 61.999 61.999 65.928 -3.929 RESID 29 (V): CB 29.878 29.878 31.973 -2.095 RESID 29 (V): H 7.626 7.626 7.345 0.281 RESID 30 (F): N 115.465 115.465 116.791 -1.326 RESID 30 (F): HA 4.482 4.482 4.898 -0.416 RESID 30 (F): C 174.725 174.725 177.909 -3.184 RESID 30 (F): CA 59.628 59.628 59.460 0.168 RESID 30 (F): CB 35.394 35.394 38.740 -3.346 RESID 30 (F): H 8.514 8.514 8.788 -0.274 RESID 31 (G): N 108.299 108.299 108.559 -0.260 RESID 31 (G): C 172.455 172.455 175.360 -2.905 RESID 31 (G): CA 43.505 43.505 47.308 -3.803 RESID 31 (G): H 8.294 8.294 8.327 -0.033 RESID 32 (K): N 117.309 117.309 120.809 -3.500 RESID 32 (K): HA 3.926 3.926 4.016 -0.090 RESID 32 (K): C 174.779 174.779 178.380 -3.601 RESID 32 (K): CA 54.700 54.700 58.234 -3.534 RESID 32 (K): CB 28.935 28.935 31.723 -2.788 RESID 32 (K): H 6.846 6.846 8.087 -1.241 RESID 33 (Y): N 115.635 115.635 120.172 -4.537 RESID 33 (Y): HA 4.117 4.117 4.245 -0.128 RESID 33 (Y): C 171.935 171.935 177.160 -5.225 RESID 33 (Y): CA 56.609 56.609 60.315 -3.705 RESID 33 (Y): CB 35.735 35.735 38.781 -3.046 RESID 33 (Y): H 7.593 7.593 8.150 -0.557 RESID 34 (G): N 104.503 104.503 104.332 0.171 RESID 34 (G): C 168.962 168.962 173.073 -4.111 RESID 34 (G): CA 41.563 41.563 45.055 -3.492 RESID 34 (G): H 7.253 7.253 8.384 -1.131 RESID 35 (R): N 116.679 116.679 118.986 -2.307 RESID 35 (R): HA 4.115 4.115 4.012 0.103 RESID 35 (R): C 174.272 174.272 174.335 -0.063 RESID 35 (R): CA 54.785 54.785 56.596 -1.811 RESID 35 (R): CB 27.958 27.958 29.849 -1.891 RESID 35 (R): H 8.196 8.196 8.044 0.152 RESID 36 (I): N 128.885 128.885 125.639 3.246 RESID 36 (I): HA 3.827 3.827 4.127 -0.300 RESID 36 (I): C 173.725 173.725 176.503 -2.778 RESID 36 (I): CA 57.740 57.740 61.949 -4.209 RESID 36 (I): CB 37.006 37.006 38.997 -1.991 RESID 36 (I): H 8.760 8.760 8.740 0.020 RESID 37 (V): N 122.612 122.612 120.826 1.786 RESID 37 (V): HA 4.083 4.083 4.353 -0.270 RESID 37 (V): C 172.917 172.917 175.162 -2.245 RESID 37 (V): CA 59.346 59.346 61.435 -2.090 RESID 37 (V): CB 30.375 30.375 33.619 -3.244 RESID 37 (V): H 8.751 8.751 8.463 0.288 RESID 38 (E): N 118.683 118.683 121.218 -2.535 RESID 38 (E): HA 4.368 4.368 4.511 -0.143 RESID 38 (E): C 170.647 170.647 174.255 -3.608 RESID 38 (E): CA 53.636 53.636 56.251 -2.615 RESID 38 (E): CB 31.112 31.112 31.473 -0.360 RESID 38 (E): H 7.075 7.075 8.169 -1.094 RESID 39 (V): N 125.880 125.880 122.815 3.065 RESID 39 (V): HA 4.319 4.319 4.192 0.127 RESID 39 (V): C 170.693 170.693 174.459 -3.766 RESID 39 (V): CA 59.056 59.056 60.701 -1.645 RESID 39 (V): CB 31.077 31.077 34.264 -3.187 RESID 39 (V): H 8.509 8.509 8.342 0.167 RESID 40 (L): N 129.331 129.331 124.604 4.727 RESID 40 (L): HA 4.675 4.675 4.986 -0.311 RESID 40 (L): C 171.627 171.627 174.519 -2.892 RESID 40 (L): CA 50.744 50.744 54.145 -3.401 RESID 40 (L): CB 42.066 42.066 46.901 -4.835 RESID 40 (L): H 8.928 8.928 8.309 0.619 RESID 41 (L): N 128.574 128.574 122.736 5.838 RESID 41 (L): HA 4.340 4.340 4.602 -0.262 RESID 41 (L): C 172.935 172.935 175.091 -2.156 RESID 41 (L): CA 50.876 50.876 53.841 -2.965 RESID 41 (L): CB 41.547 41.547 46.303 -4.756 RESID 41 (L): H 9.023 9.023 8.140 0.883 RESID 42 (M): N 125.617 125.617 122.141 3.476 RESID 42 (M): HA 4.357 4.357 4.771 -0.414 RESID 42 (M): C 172.606 172.606 174.661 -2.055 RESID 42 (M): CA 51.857 51.857 54.397 -2.539 RESID 42 (M): CB 27.700 27.700 33.054 -5.354 RESID 42 (M): H 7.988 7.988 8.528 -0.540 RESID 43 (K): N 121.956 121.956 123.684 -1.728 RESID 43 (K): HA 4.759 4.759 4.715 0.044 RESID 43 (K): C 173.591 173.591 175.549 -1.958 RESID 43 (K): CA 51.608 51.608 55.221 -3.613 RESID 43 (K): CB 33.447 33.447 34.700 -1.252 RESID 43 (K): H 8.289 8.289 8.403 -0.114 RESID 44 (D): N 123.608 123.608 125.032 -1.424 RESID 44 (D): HA 4.471 4.471 4.635 -0.164 RESID 44 (D): C 174.790 174.790 177.073 -2.283 RESID 44 (D): CA 51.279 51.279 54.953 -3.674 RESID 44 (D): CB 40.177 40.177 42.537 -2.360 RESID 44 (D): H 8.693 8.693 8.684 0.009 RESID 45 (R): N 126.884 126.884 126.280 0.604 RESID 45 (R): HA 3.976 3.976 4.059 -0.083 RESID 45 (R): C 174.578 174.578 177.709 -3.131 RESID 45 (R): CA 55.637 55.637 58.346 -2.709 RESID 45 (R): CB 27.544 27.544 30.073 -2.529 RESID 45 (R): H 8.875 8.875 8.717 0.158 RESID 46 (E): N 117.313 117.313 117.722 -0.409 RESID 46 (E): HA 4.182 4.182 4.164 0.018 RESID 46 (E): C 175.625 175.625 177.449 -1.824 RESID 46 (E): CA 55.628 55.628 58.625 -2.997 RESID 46 (E): CB 27.597 27.597 29.926 -2.329 RESID 46 (E): H 8.561 8.561 8.363 0.198 RESID 47 (T): N 107.019 107.019 109.682 -2.663 RESID 47 (T): HA 4.277 4.277 4.404 -0.127 RESID 47 (T): C 173.242 173.242 173.364 -0.122 RESID 47 (T): CA 58.709 58.709 61.895 -3.186 RESID 47 (T): CB 67.971 67.971 69.168 -1.196 RESID 47 (T): H 8.053 8.053 7.694 0.359 RESID 48 (N): N 117.468 117.468 117.552 -0.084 RESID 48 (N): HA 4.335 4.335 4.361 -0.026 RESID 48 (N): C 171.106 171.106 174.631 -3.525 RESID 48 (N): CA 52.130 52.130 54.657 -2.526 RESID 48 (N): CB 35.645 35.645 36.702 -1.057 RESID 48 (N): H 8.230 8.230 8.111 0.119 RESID 49 (K): N 117.523 117.523 117.925 -0.402 RESID 49 (K): HA 4.296 4.296 4.170 0.126 RESID 49 (K): C 173.910 173.910 176.778 -2.868 RESID 49 (K): CA 52.763 52.763 57.325 -4.562 RESID 49 (K): CB 31.039 31.039 33.474 -2.435 RESID 49 (K): H 7.517 7.517 7.510 0.007 RESID 50 (S): N 115.960 115.960 116.475 -0.515 RESID 50 (S): HA 4.197 4.197 4.377 -0.180 RESID 50 (S): C 173.417 173.417 174.519 -1.102 RESID 50 (S): CA 55.614 55.614 59.431 -3.817 RESID 50 (S): CB 61.524 61.524 63.804 -2.280 RESID 50 (S): H 8.705 8.705 8.469 0.236 RESID 51 (R): N 124.058 124.058 122.775 1.283 RESID 51 (R): HA 4.308 4.308 4.607 -0.299 RESID 51 (R): C 174.657 174.657 177.089 -2.432 RESID 51 (R): CA 53.393 53.393 54.442 -1.049 RESID 51 (R): CB 28.779 28.779 31.601 -2.822 RESID 51 (R): H 9.023 9.023 7.885 1.138 RESID 52 (G): N 106.703 106.703 109.303 -2.600 RESID 52 (G): C 168.863 168.863 173.195 -4.332 RESID 52 (G): CA 42.919 42.919 44.733 -1.814 RESID 52 (G): H 9.129 9.129 8.897 0.232 RESID 53 (F): N 112.307 112.307 116.402 -4.095 RESID 53 (F): HA 5.243 5.243 5.146 0.097 RESID 53 (F): C 169.552 169.552 172.372 -2.820 RESID 53 (F): CA 52.095 52.095 54.799 -2.704 RESID 53 (F): CB 38.914 38.914 41.734 -2.821 RESID 53 (F): H 6.845 6.845 7.439 -0.594 RESID 54 (A): N 120.987 120.987 120.803 0.184 RESID 54 (A): HA 4.894 4.894 4.153 0.741 RESID 54 (A): C 171.062 171.062 174.035 -2.973 RESID 54 (A): CA 47.049 47.049 51.014 -3.966 RESID 54 (A): CB 22.826 22.826 22.291 0.534 RESID 54 (A): H 8.970 8.970 7.997 0.973 RESID 55 (F): N 114.157 114.157 118.066 -3.909 RESID 55 (F): HA 5.768 5.768 4.798 0.970 RESID 55 (F): C 173.605 173.605 173.251 0.354 RESID 55 (F): CA 53.080 53.080 57.200 -4.120 RESID 55 (F): CB 40.029 40.029 43.419 -3.390 RESID 55 (F): H 8.837 8.837 7.906 0.931 RESID 56 (V): N 123.812 123.812 126.371 -2.559 RESID 56 (V): HA 4.474 4.474 3.914 0.560 RESID 56 (V): C 171.401 171.401 173.929 -2.528 RESID 56 (V): CA 57.848 57.848 60.785 -2.937 RESID 56 (V): CB 32.527 32.527 34.218 -1.691 RESID 56 (V): H 8.558 8.558 7.819 0.739 RESID 57 (T): N 123.000 123.000 121.821 1.179 RESID 57 (T): HA 4.974 4.974 4.563 0.411 RESID 57 (T): C 171.340 171.340 173.509 -2.169 RESID 57 (T): CA 58.659 58.659 60.941 -2.282 RESID 57 (T): CB 66.662 66.662 70.030 -3.368 RESID 57 (T): H 8.808 8.808 7.582 1.226 RESID 58 (F): N 128.385 128.385 117.241 11.144 RESID 58 (F): HA 4.683 4.683 4.726 -0.043 RESID 58 (F): C 172.367 172.367 176.229 -3.862 RESID 58 (F): CA 55.449 55.449 57.028 -1.579 RESID 58 (F): CB 37.909 37.909 42.789 -4.880 RESID 58 (F): H 8.835 8.835 7.613 1.222 RESID 59 (E): N 121.627 121.627 121.921 -0.294 RESID 59 (E): HA 3.766 3.766 4.143 -0.377 RESID 59 (E): C 173.666 173.666 176.049 -2.383 RESID 59 (E): CA 56.293 56.293 58.992 -2.699 RESID 59 (E): CB 27.787 27.787 30.283 -2.496 RESID 59 (E): H 8.067 8.067 8.835 -0.768 RESID 60 (S): N 112.302 112.302 110.736 1.566 RESID 60 (S): HA 5.163 5.163 4.859 0.304 RESID 60 (S): CA 50.137 50.137 56.321 -6.184 RESID 60 (S): CB 61.350 61.350 65.050 -3.700 RESID 60 (S): H 9.333 9.333 7.884 1.449 RESID 61 (P): HA 3.998 3.998 4.412 -0.414 RESID 61 (P): CA 61.850 61.850 65.239 -3.389 RESID 61 (P): CB 29.391 29.391 32.062 -2.671 RESID 62 (A): N 121.088 121.088 121.974 -0.886 RESID 62 (A): HA 3.932 3.932 4.029 -0.097 RESID 62 (A): C 176.826 176.826 179.492 -2.666 RESID 62 (A): CA 52.266 52.266 54.886 -2.620 RESID 62 (A): CB 15.618 15.618 18.079 -2.461 RESID 62 (A): H 7.821 7.821 8.324 -0.503 RESID 63 (D): N 120.099 120.099 119.339 0.760 RESID 63 (D): HA 4.092 4.092 4.226 -0.134 RESID 63 (D): C 174.505 174.505 177.655 -3.150 RESID 63 (D): CA 53.809 53.809 57.460 -3.651 RESID 63 (D): CB 37.374 37.374 40.162 -2.788 RESID 63 (D): H 6.960 6.960 8.347 -1.387 RESID 64 (A): N 119.533 119.533 122.693 -3.160 RESID 64 (A): HA 3.141 3.141 3.631 -0.490 RESID 64 (A): C 176.037 176.037 179.096 -3.059 RESID 64 (A): CA 51.399 51.399 54.787 -3.388 RESID 64 (A): CB 15.565 15.565 18.575 -3.010 RESID 64 (A): H 6.771 6.771 7.432 -0.661 RESID 65 (K): N 117.395 117.395 118.565 -1.170 RESID 65 (K): HA 3.727 3.727 3.947 -0.220 RESID 65 (K): C 176.716 176.716 178.987 -2.271 RESID 65 (K): CA 56.684 56.684 59.673 -2.989 RESID 65 (K): CB 29.183 29.183 32.133 -2.950 RESID 65 (K): H 7.478 7.478 7.842 -0.364 RESID 66 (D): N 120.839 120.839 118.689 2.150 RESID 66 (D): HA 4.183 4.183 4.548 -0.365 RESID 66 (D): C 175.111 175.111 178.354 -3.243 RESID 66 (D): CA 54.430 54.430 56.866 -2.436 RESID 66 (D): CB 37.720 37.720 41.202 -3.482 RESID 66 (D): H 7.403 7.403 7.933 -0.530 RESID 67 (A): N 122.056 122.056 121.822 0.234 RESID 67 (A): HA 2.160 2.160 3.532 -1.372 RESID 67 (A): C 176.448 176.448 179.290 -2.842 RESID 67 (A): CA 51.299 51.299 54.313 -3.014 RESID 67 (A): CB 17.253 17.253 17.826 -0.573 RESID 67 (A): H 7.737 7.737 7.492 0.245 RESID 68 (A): N 118.624 118.624 118.625 -0.001 RESID 68 (A): HA 3.699 3.699 4.166 -0.467 RESID 68 (A): C 176.619 176.619 177.470 -0.851 RESID 68 (A): CA 52.280 52.280 53.437 -1.157 RESID 68 (A): CB 14.849 14.849 18.716 -3.867 RESID 68 (A): H 8.108 8.108 7.494 0.614 RESID 69 (R): N 116.265 116.265 115.207 1.058 RESID 69 (R): HA 3.932 3.932 4.726 -0.794 RESID 69 (R): C 175.857 175.857 175.898 -0.041 RESID 69 (R): CA 55.734 55.734 56.495 -0.761 RESID 69 (R): CB 27.249 27.249 32.115 -4.866 RESID 69 (R): H 7.599 7.599 7.949 -0.350 RESID 70 (D): N 116.202 116.202 119.789 -3.587 RESID 70 (D): HA 4.555 4.555 4.760 -0.205 RESID 70 (D): C 174.867 174.867 176.771 -1.904 RESID 70 (D): CA 53.314 53.314 55.319 -2.005 RESID 70 (D): CB 39.839 39.839 41.616 -1.777 RESID 70 (D): H 7.657 7.657 7.989 -0.332 RESID 71 (M): N 111.561 111.561 120.776 -9.215 RESID 71 (M): HA 4.742 4.742 4.453 0.289 RESID 71 (M): C 175.174 175.174 175.953 -0.779 RESID 71 (M): CA 50.378 50.378 56.352 -5.974 RESID 71 (M): CB 29.047 29.047 32.616 -3.569 RESID 71 (M): H 8.069 8.069 8.135 -0.066 RESID 72 (N): N 116.196 116.196 115.731 0.465 RESID 72 (N): HA 4.281 4.281 4.642 -0.361 RESID 72 (N): C 173.812 173.812 175.064 -1.252 RESID 72 (N): CA 53.826 53.826 53.849 -0.023 RESID 72 (N): CB 35.885 35.885 36.714 -0.829 RESID 72 (N): H 7.442 7.442 8.324 -0.882 RESID 73 (G): N 116.956 116.956 108.726 8.230 RESID 73 (G): C 171.629 171.629 174.243 -2.614 RESID 73 (G): CA 43.091 43.091 44.892 -1.802 RESID 73 (G): H 8.884 8.884 8.462 0.422 RESID 74 (K): N 120.829 120.829 121.082 -0.253 RESID 74 (K): HA 4.240 4.240 4.294 -0.054 RESID 74 (K): C 172.132 172.132 176.018 -3.886 RESID 74 (K): CA 52.333 52.333 56.682 -4.349 RESID 74 (K): CB 30.131 30.131 33.280 -3.149 RESID 74 (K): H 7.797 7.797 7.655 0.142 RESID 75 (S): N 112.883 112.883 115.093 -2.210 RESID 75 (S): HA 4.940 4.940 5.042 -0.102 RESID 75 (S): C 171.838 171.838 174.225 -2.387 RESID 75 (S): CA 54.722 54.722 57.840 -3.118 RESID 75 (S): CB 61.242 61.242 64.183 -2.941 RESID 75 (S): H 8.037 8.037 8.346 -0.309 RESID 76 (L): N 127.669 127.669 124.091 3.578 RESID 76 (L): HA 4.436 4.436 4.652 -0.216 RESID 76 (L): C 173.849 173.849 175.603 -1.754 RESID 76 (L): CA 51.775 51.775 55.575 -3.800 RESID 76 (L): CB 41.886 41.886 44.027 -2.141 RESID 76 (L): H 8.988 8.988 8.489 0.499 RESID 77 (D): N 129.054 129.054 125.745 3.309 RESID 77 (D): HA 4.174 4.174 4.376 -0.202 RESID 77 (D): C 173.415 173.415 176.319 -2.904 RESID 77 (D): CA 52.876 52.876 55.689 -2.813 RESID 77 (D): CB 36.413 36.413 39.630 -3.217 RESID 77 (D): H 9.523 9.523 9.158 0.365 RESID 78 (G): N 101.915 101.915 102.860 -0.945 RESID 78 (G): C 170.989 170.989 173.934 -2.945 RESID 78 (G): CA 42.769 42.769 44.857 -2.088 RESID 78 (G): H 8.396 8.396 8.077 0.319 RESID 79 (K): N 119.791 119.791 121.902 -2.111 RESID 79 (K): HA 4.546 4.546 4.684 -0.138 RESID 79 (K): C 171.513 171.513 175.363 -3.850 RESID 79 (K): CA 50.277 50.277 54.200 -3.923 RESID 79 (K): CB 31.955 31.955 33.848 -1.893 RESID 79 (K): H 7.269 7.269 8.069 -0.800 RESID 80 (A): N 125.002 125.002 128.443 -3.441 RESID 80 (A): HA 4.365 4.365 4.629 -0.264 RESID 80 (A): C 175.007 175.007 177.405 -2.398 RESID 80 (A): CA 48.381 48.381 51.316 -2.935 RESID 80 (A): CB 15.215 15.215 18.047 -2.832 RESID 80 (A): H 8.235 8.235 8.614 -0.379 RESID 81 (I): N 119.947 119.947 120.151 -0.204 RESID 81 (I): HA 4.614 4.614 4.731 -0.117 RESID 81 (I): C 172.389 172.389 175.094 -2.705 RESID 81 (I): CA 57.921 57.921 60.906 -2.985 RESID 81 (I): CB 37.547 37.547 39.357 -1.810 RESID 81 (I): H 8.204 8.204 7.660 0.544 RESID 82 (K): N 123.700 123.700 120.300 3.400 RESID 82 (K): HA 4.846 4.846 4.735 0.111 RESID 82 (K): C 172.571 172.571 174.211 -1.640 RESID 82 (K): CA 51.341 51.341 55.625 -4.284 RESID 82 (K): CB 31.948 31.948 36.626 -4.678 RESID 82 (K): H 8.460 8.460 8.654 -0.194 RESID 83 (V): N 123.707 123.707 125.014 -1.307 RESID 83 (V): HA 5.068 5.068 4.982 0.086 RESID 83 (V): C 171.831 171.831 174.961 -3.130 RESID 83 (V): CA 57.954 57.954 60.486 -2.532 RESID 83 (V): CB 31.979 31.979 32.245 -0.265 RESID 83 (V): H 8.653 8.653 8.573 0.080 RESID 84 (E): N 123.150 123.150 125.275 -2.125 RESID 84 (E): HA 4.684 4.684 4.875 -0.191 RESID 84 (E): C 172.141 172.141 174.869 -2.728 RESID 84 (E): CA 51.305 51.305 53.748 -2.443 RESID 84 (E): CB 31.690 31.690 33.378 -1.688 RESID 84 (E): H 8.977 8.977 9.201 -0.224 RESID 85 (Q): N 121.740 121.740 118.721 3.019 RESID 85 (Q): HA 4.249 4.249 4.631 -0.382 RESID 85 (Q): C 173.263 173.263 174.957 -1.694 RESID 85 (Q): CA 54.257 54.257 54.298 -0.041 RESID 85 (Q): CB 26.519 26.519 30.451 -3.932 RESID 85 (Q): H 8.835 8.835 8.710 0.125 RESID 86 (A): N 127.885 127.885 130.231 -2.346 RESID 86 (A): HA 4.434 4.434 4.315 0.119 RESID 86 (A): C 174.487 174.487 176.826 -2.339 RESID 86 (A): CA 50.016 50.016 53.026 -3.010 RESID 86 (A): CB 16.340 16.340 19.022 -2.682 RESID 86 (A): H 8.608 8.608 8.902 -0.294 RESID 87 (T): N 113.372 113.372 119.766 -6.394 RESID 87 (T): HA 4.339 4.339 4.497 -0.158 RESID 87 (T): C 171.331 171.331 174.084 -2.753 RESID 87 (T): CA 58.219 58.219 60.516 -2.297 RESID 87 (T): CB 67.397 67.397 70.628 -3.231 RESID 87 (T): H 8.271 8.271 8.140 0.131 RESID 88 (K): N 123.502 123.502 120.298 3.204 RESID 88 (K): HA 4.473 4.473 4.807 -0.334 RESID 88 (K): CA 51.611 51.611 54.315 -2.704 RESID 88 (K): CB 29.867 29.867 32.188 -2.321 RESID 88 (K): H 8.203 8.203 8.032 0.171 RESID 89 (P): HA 4.194 4.194 4.545 -0.351 RESID 89 (P): C 173.726 173.726 176.279 -2.553 RESID 89 (P): CA 60.070 60.070 63.851 -3.781 RESID 89 (P): CB 29.315 29.315 32.456 -3.141 RESID 90 (S): N 115.260 115.260 112.552 2.708 RESID 90 (S): HA 4.229 4.229 4.686 -0.457 RESID 90 (S): C 171.123 171.123 172.926 -1.803 RESID 90 (S): CA 55.017 55.017 57.594 -2.577 RESID 90 (S): CB 60.977 60.977 65.559 -4.582 RESID 90 (S): H 7.991 7.991 7.890 0.101 RESID 91 (F): N 121.128 121.128 121.791 -0.663 RESID 91 (F): HA 4.527 4.527 4.726 -0.199 RESID 91 (F): C 171.798 171.798 174.399 -2.601 RESID 91 (F): CA 54.467 54.467 58.474 -4.007 RESID 91 (F): CB 37.008 37.008 40.509 -3.501 RESID 91 (F): H 8.004 8.004 8.892 -0.888 N HA C CA CB H RESID 3 (M): 1.830 -0.358 -3.953 -2.488 -3.947 -0.179 RESID 4 (V): -1.657 -0.082 -2.282 -3.161 -0.031 -0.798 RESID 5 (E): 4.273 -0.066 -3.199 -3.257 -1.415 0.497 RESID 6 (A): 1.338 -0.115 -2.474 -2.134 -2.808 0.434 RESID 7 (D): -0.593 -0.102 -2.367 -3.188 -3.286 -0.221 RESID 8 (R): 6.169 -0.479 ----- 0.548 -2.987 0.044 RESID 9 (P): ----- -0.095 -2.516 -1.962 -0.722 ----- RESID 10 (G): -1.155 ----- -3.503 -3.333 ----- 0.656 RESID 11 (K): 4.052 0.639 -2.219 -1.835 -1.337 0.059 RESID 12 (L): 3.310 0.369 -2.610 -3.188 -3.199 1.959 RESID 13 (F): 2.574 -0.313 -3.263 -3.020 -4.788 0.565 RESID 14 (I): 2.638 -0.591 -3.396 -4.298 -5.296 0.675 RESID 15 (G): -0.168 ----- -2.931 -3.542 ----- 0.125 RESID 16 (G): -0.857 ----- -2.712 -2.816 ----- -0.374 RESID 17 (L): -3.054 -0.467 -0.399 -2.686 -2.489 -0.476 RESID 18 (N): 3.054 -0.292 -0.036 -3.215 -4.348 0.781 RESID 19 (T): 13.575 -0.778 -2.655 -0.838 -3.656 0.422 RESID 20 (E): -3.239 -0.435 -0.761 -2.804 -3.188 0.836 RESID 21 (T): 2.947 -0.405 -2.062 -1.766 -4.105 -0.481 RESID 22 (N): 4.991 -0.111 -3.872 -4.411 -3.939 -0.210 RESID 23 (E): -3.794 -0.225 ----- -1.724 -3.542 1.276 RESID 24 (K): 1.019 -0.348 -1.523 -3.123 -2.469 -0.434 RESID 25 (A): 1.300 -0.001 -1.791 -2.862 -2.265 -0.205 RESID 26 (L): -2.382 -0.088 -2.743 -2.391 -1.197 -0.297 RESID 27 (E): 0.840 -0.270 -2.595 -2.712 -2.149 0.222 RESID 28 (A): 0.189 -0.180 -1.550 -2.688 -3.100 0.469 RESID 29 (V): -2.981 0.106 -3.458 -3.929 -2.095 0.281 RESID 30 (F): -1.326 -0.416 -3.184 0.168 -3.346 -0.274 RESID 31 (G): -0.260 ----- -2.905 -3.803 ----- -0.033 RESID 32 (K): -3.500 -0.090 -3.601 -3.534 -2.788 -1.241 RESID 33 (Y): -4.537 -0.128 -5.225 -3.705 -3.046 -0.557 RESID 34 (G): 0.171 ----- -4.111 -3.492 ----- -1.131 RESID 35 (R): -2.307 0.103 -0.063 -1.811 -1.891 0.152 RESID 36 (I): 3.246 -0.300 -2.778 -4.209 -1.991 0.020 RESID 37 (V): 1.786 -0.270 -2.245 -2.090 -3.244 0.288 RESID 38 (E): -2.535 -0.143 -3.608 -2.615 -0.360 -1.094 RESID 39 (V): 3.065 0.127 -3.766 -1.645 -3.187 0.167 RESID 40 (L): 4.727 -0.311 -2.892 -3.401 -4.835 0.619 RESID 41 (L): 5.838 -0.262 -2.156 -2.965 -4.756 0.883 RESID 42 (M): 3.476 -0.414 -2.055 -2.539 -5.354 -0.540 RESID 43 (K): -1.728 0.044 -1.958 -3.613 -1.252 -0.114 RESID 44 (D): -1.424 -0.164 -2.283 -3.674 -2.360 0.009 RESID 45 (R): 0.604 -0.083 -3.131 -2.709 -2.529 0.158 RESID 46 (E): -0.409 0.018 -1.824 -2.997 -2.329 0.198 RESID 47 (T): -2.663 -0.127 -0.122 -3.186 -1.196 0.359 RESID 48 (N): -0.084 -0.026 -3.525 -2.526 -1.057 0.119 RESID 49 (K): -0.402 0.126 -2.868 -4.562 -2.435 0.007 RESID 50 (S): -0.515 -0.180 -1.102 -3.817 -2.280 0.236 RESID 51 (R): 1.283 -0.299 -2.432 -1.049 -2.822 1.138 RESID 52 (G): -2.600 ----- -4.332 -1.814 ----- 0.232 RESID 53 (F): -4.095 0.097 -2.820 -2.704 -2.821 -0.594 RESID 54 (A): 0.184 0.741 -2.973 -3.966 0.534 0.973 RESID 55 (F): -3.909 0.970 0.354 -4.120 -3.390 0.931 RESID 56 (V): -2.559 0.560 -2.528 -2.937 -1.691 0.739 RESID 57 (T): 1.179 0.411 -2.169 -2.282 -3.368 1.226 RESID 58 (F): 11.144 -0.043 -3.862 -1.579 -4.880 1.222 RESID 59 (E): -0.294 -0.377 -2.383 -2.699 -2.496 -0.768 RESID 60 (S): 1.566 0.304 ----- -6.184 -3.700 1.449 RESID 61 (P): ----- -0.414 ----- -3.389 -2.671 ----- RESID 62 (A): -0.886 -0.097 -2.666 -2.620 -2.461 -0.503 RESID 63 (D): 0.760 -0.134 -3.150 -3.651 -2.788 -1.387 RESID 64 (A): -3.160 -0.490 -3.059 -3.388 -3.010 -0.661 RESID 65 (K): -1.170 -0.220 -2.271 -2.989 -2.950 -0.364 RESID 66 (D): 2.150 -0.365 -3.243 -2.436 -3.482 -0.530 RESID 67 (A): 0.234 -1.372 -2.842 -3.014 -0.573 0.245 RESID 68 (A): -0.001 -0.467 -0.851 -1.157 -3.867 0.614 RESID 69 (R): 1.058 -0.794 -0.041 -0.761 -4.866 -0.350 RESID 70 (D): -3.587 -0.205 -1.904 -2.005 -1.777 -0.332 RESID 71 (M): -9.215 0.289 -0.779 -5.974 -3.569 -0.066 RESID 72 (N): 0.465 -0.361 -1.252 -0.023 -0.829 -0.882 RESID 73 (G): 8.230 ----- -2.614 -1.802 ----- 0.422 RESID 74 (K): -0.253 -0.054 -3.886 -4.349 -3.149 0.142 RESID 75 (S): -2.210 -0.102 -2.387 -3.118 -2.941 -0.309 RESID 76 (L): 3.578 -0.216 -1.754 -3.800 -2.141 0.499 RESID 77 (D): 3.309 -0.202 -2.904 -2.813 -3.217 0.365 RESID 78 (G): -0.945 ----- -2.945 -2.088 ----- 0.319 RESID 79 (K): -2.111 -0.138 -3.850 -3.923 -1.893 -0.800 RESID 80 (A): -3.441 -0.264 -2.398 -2.935 -2.832 -0.379 RESID 81 (I): -0.204 -0.117 -2.705 -2.985 -1.810 0.544 RESID 82 (K): 3.400 0.111 -1.640 -4.284 -4.678 -0.194 RESID 83 (V): -1.307 0.086 -3.130 -2.532 -0.265 0.080 RESID 84 (E): -2.125 -0.191 -2.728 -2.443 -1.688 -0.224 RESID 85 (Q): 3.019 -0.382 -1.694 -0.041 -3.932 0.125 RESID 86 (A): -2.346 0.119 -2.339 -3.010 -2.682 -0.294 RESID 87 (T): -6.394 -0.158 -2.753 -2.297 -3.231 0.131 RESID 88 (K): 3.204 -0.334 ----- -2.704 -2.321 0.171 RESID 89 (P): ----- -0.351 -2.553 -3.781 -3.141 ----- RESID 90 (S): 2.708 -0.457 -1.803 -2.577 -4.582 0.101 RESID 91 (F): -0.663 -0.199 -2.601 -4.007 -3.501 -0.888 DATA CS_STAT_INFO N RMS: 3.469 ppm Count: 86 Average Difference: -0.342 +/- 3.472 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 82 Average Difference: 0.149 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 2.694 ppm Count: 85 Average Difference: 2.485 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 3.056 ppm Count: 90 Average Difference: 2.835 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 3.031 ppm Count: 82 Average Difference: 2.769 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 86 Average Difference: -0.070 +/- 0.629 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.751 -0.155 RESID 2 (H): C 171.930 171.930 174.693 -2.763 RESID 2 (H): CA 52.879 52.879 55.503 -2.624 RESID 2 (H): CB 27.693 27.693 30.491 -2.798 RESID 3 (M): N 122.778 122.778 121.356 1.422 RESID 3 (M): HA 4.365 4.365 4.678 -0.313 RESID 3 (M): C 173.051 173.051 175.263 -2.212 RESID 3 (M): CA 52.457 52.457 54.904 -2.447 RESID 3 (M): CB 30.267 30.267 34.872 -4.605 RESID 3 (M): H 8.407 8.407 8.368 0.039 RESID 4 (V): N 121.985 121.985 119.245 2.740 RESID 4 (V): HA 3.992 3.992 4.378 -0.386 RESID 4 (V): C 173.161 173.161 175.437 -2.276 RESID 4 (V): CA 59.189 59.189 61.782 -2.594 RESID 4 (V): CB 30.313 30.313 31.554 -1.241 RESID 4 (V): H 8.170 8.170 8.437 -0.267 RESID 5 (E): N 124.990 124.990 123.678 1.312 RESID 5 (E): HA 4.162 4.162 4.312 -0.150 RESID 5 (E): C 173.208 173.208 175.502 -2.294 RESID 5 (E): CA 53.271 53.271 55.943 -2.672 RESID 5 (E): CB 27.861 27.861 27.618 0.243 RESID 5 (E): H 8.469 8.469 8.671 -0.202 RESID 6 (A): N 124.750 124.750 125.543 -0.793 RESID 6 (A): HA 4.135 4.135 4.512 -0.377 RESID 6 (A): C 174.516 174.516 177.207 -2.691 RESID 6 (A): CA 49.571 49.571 50.847 -1.276 RESID 6 (A): CB 16.604 16.604 18.197 -1.593 RESID 6 (A): H 8.229 8.229 8.055 0.174 RESID 7 (D): N 119.477 119.477 121.882 -2.405 RESID 7 (D): HA 4.430 4.430 4.577 -0.147 RESID 7 (D): C 173.005 173.005 175.793 -2.788 RESID 7 (D): CA 51.032 51.032 54.355 -3.323 RESID 7 (D): CB 38.658 38.658 40.248 -1.590 RESID 7 (D): H 8.172 8.172 8.269 -0.097 RESID 8 (R): N 121.454 121.454 118.935 2.519 RESID 8 (R): HA 4.103 4.103 4.728 -0.625 RESID 8 (R): CA 54.708 54.708 52.669 2.039 RESID 8 (R): CB 27.813 27.813 30.180 -2.367 RESID 8 (R): H 8.168 8.168 7.268 0.900 RESID 9 (P): HA 4.413 4.413 4.653 -0.240 RESID 9 (P): C 174.662 174.662 176.625 -1.963 RESID 9 (P): CA 60.806 60.806 62.788 -1.982 RESID 9 (P): CB 29.471 29.471 30.171 -0.700 RESID 10 (G): N 108.287 108.287 110.222 -1.935 RESID 10 (G): C 169.715 169.715 174.117 -4.402 RESID 10 (G): CA 42.529 42.529 46.084 -3.555 RESID 10 (G): H 8.769 8.769 8.348 0.421 RESID 11 (K): N 122.177 122.177 119.645 2.532 RESID 11 (K): HA 4.864 4.864 4.566 0.298 RESID 11 (K): C 172.419 172.419 176.365 -3.946 RESID 11 (K): CA 53.417 53.417 57.370 -3.953 RESID 11 (K): CB 32.058 32.058 33.380 -1.322 RESID 11 (K): H 7.753 7.753 7.852 -0.099 RESID 12 (L): N 127.116 127.116 119.399 7.717 RESID 12 (L): HA 4.939 4.939 4.787 0.152 RESID 12 (L): C 173.185 173.185 175.565 -2.380 RESID 12 (L): CA 50.301 50.301 53.384 -3.083 RESID 12 (L): CB 42.075 42.075 46.830 -4.755 RESID 12 (L): H 9.465 9.465 8.179 1.286 RESID 13 (F): N 122.922 122.922 121.145 1.777 RESID 13 (F): HA 4.712 4.712 4.943 -0.231 RESID 13 (F): C 170.330 170.330 173.221 -2.891 RESID 13 (F): CA 54.041 54.041 57.605 -3.564 RESID 13 (F): CB 38.520 38.520 43.291 -4.771 RESID 13 (F): H 9.213 9.213 8.488 0.725 RESID 14 (I): N 128.128 128.128 125.481 2.647 RESID 14 (I): HA 4.815 4.815 5.380 -0.565 RESID 14 (I): C 171.441 171.441 174.649 -3.208 RESID 14 (I): CA 55.411 55.411 60.019 -4.608 RESID 14 (I): CB 36.448 36.448 42.353 -5.905 RESID 14 (I): H 8.304 8.304 8.074 0.230 RESID 15 (G): N 110.945 110.945 111.173 -0.228 RESID 15 (G): C 170.863 170.863 174.202 -3.339 RESID 15 (G): CA 40.913 40.913 44.152 -3.239 RESID 15 (G): H 8.965 8.965 8.848 0.117 RESID 16 (G): N 107.025 107.025 107.671 -0.646 RESID 16 (G): C 172.134 172.134 174.676 -2.542 RESID 16 (G): CA 42.862 42.862 45.868 -3.006 RESID 16 (G): H 7.865 7.865 8.159 -0.294 RESID 17 (L): N 115.104 115.104 118.320 -3.216 RESID 17 (L): HA 3.912 3.912 4.254 -0.342 RESID 17 (L): C 176.024 176.024 176.678 -0.654 RESID 17 (L): CA 51.583 51.583 54.759 -3.176 RESID 17 (L): CB 40.169 40.169 42.426 -2.257 RESID 17 (L): H 7.521 7.521 7.794 -0.273 RESID 18 (N): N 120.666 120.666 119.238 1.428 RESID 18 (N): HA 4.386 4.386 4.823 -0.437 RESID 18 (N): C 176.199 176.199 176.042 0.157 RESID 18 (N): CA 50.302 50.302 52.750 -2.448 RESID 18 (N): CB 35.692 35.692 40.475 -4.783 RESID 18 (N): H 9.528 9.528 8.196 1.332 RESID 19 (T): N 123.230 123.230 114.378 8.852 RESID 19 (T): HA 3.699 3.699 4.254 -0.555 RESID 19 (T): C 172.195 172.195 174.946 -2.751 RESID 19 (T): CA 62.512 62.512 64.352 -1.840 RESID 19 (T): CB 65.438 65.438 68.887 -3.449 RESID 19 (T): H 8.809 8.809 8.549 0.260 RESID 20 (E): N 118.055 118.055 119.330 -1.275 RESID 20 (E): HA 4.176 4.176 4.554 -0.378 RESID 20 (E): C 174.826 174.826 176.002 -1.176 RESID 20 (E): CA 53.181 53.181 54.907 -1.726 RESID 20 (E): CB 27.076 27.076 29.946 -2.870 RESID 20 (E): H 8.703 8.703 8.157 0.546 RESID 21 (T): N 119.209 119.209 117.644 1.565 RESID 21 (T): HA 3.930 3.930 4.247 -0.317 RESID 21 (T): C 171.688 171.688 173.517 -1.829 RESID 21 (T): CA 61.882 61.882 64.067 -2.184 RESID 21 (T): CB 65.397 65.397 69.725 -4.328 RESID 21 (T): H 7.514 7.514 7.700 -0.186 RESID 22 (N): N 126.624 126.624 119.502 7.122 RESID 22 (N): HA 4.769 4.769 4.825 -0.056 RESID 22 (N): C 172.032 172.032 175.716 -3.684 RESID 22 (N): CA 47.706 47.706 51.944 -4.238 RESID 22 (N): CB 37.373 37.373 40.550 -3.177 RESID 22 (N): H 8.031 8.031 8.006 0.025 RESID 23 (E): N 118.056 118.056 119.380 -1.324 RESID 23 (E): HA 3.567 3.567 3.892 -0.325 RESID 23 (E): CA 58.784 58.784 60.205 -1.421 RESID 23 (E): CB 25.862 25.862 29.469 -3.607 RESID 23 (E): H 10.151 10.151 8.860 1.291 RESID 24 (K): N 118.897 118.897 118.505 0.392 RESID 24 (K): HA 4.005 4.005 4.206 -0.201 RESID 24 (K): C 176.843 176.843 178.261 -1.418 RESID 24 (K): CA 55.731 55.731 58.627 -2.896 RESID 24 (K): CB 29.371 29.371 32.026 -2.655 RESID 24 (K): H 7.839 7.839 8.071 -0.232 RESID 25 (A): N 123.210 123.210 123.696 -0.486 RESID 25 (A): HA 4.169 4.169 4.157 0.012 RESID 25 (A): C 178.048 178.048 179.788 -1.740 RESID 25 (A): CA 51.868 51.868 54.796 -2.928 RESID 25 (A): CB 16.139 16.139 18.295 -2.156 RESID 25 (A): H 7.827 7.827 7.861 -0.034 RESID 26 (L): N 116.466 116.466 119.616 -3.150 RESID 26 (L): HA 4.024 4.024 4.054 -0.030 RESID 26 (L): C 176.375 176.375 179.273 -2.898 RESID 26 (L): CA 54.958 54.958 58.246 -3.288 RESID 26 (L): CB 39.701 39.701 40.746 -1.045 RESID 26 (L): H 7.652 7.652 8.594 -0.942 RESID 27 (E): N 119.789 119.789 118.441 1.348 RESID 27 (E): HA 3.591 3.591 4.009 -0.418 RESID 27 (E): C 176.206 176.206 178.948 -2.742 RESID 27 (E): CA 57.072 57.072 59.763 -2.691 RESID 27 (E): CB 27.067 27.067 29.397 -2.330 RESID 27 (E): H 8.480 8.480 7.915 0.565 RESID 28 (A): N 120.599 120.599 121.012 -0.413 RESID 28 (A): HA 4.039 4.039 4.097 -0.058 RESID 28 (A): C 177.506 177.506 179.396 -1.890 RESID 28 (A): CA 51.907 51.907 54.781 -2.874 RESID 28 (A): CB 15.407 15.407 18.393 -2.986 RESID 28 (A): H 7.837 7.837 7.577 0.260 RESID 29 (V): N 115.536 115.536 118.609 -3.073 RESID 29 (V): HA 3.826 3.826 3.615 0.211 RESID 29 (V): C 174.998 174.998 177.011 -2.013 RESID 29 (V): CA 61.999 61.999 66.140 -4.141 RESID 29 (V): CB 29.878 29.878 31.633 -1.755 RESID 29 (V): H 7.626 7.626 7.788 -0.162 RESID 30 (F): N 115.465 115.465 115.293 0.172 RESID 30 (F): HA 4.482 4.482 5.057 -0.575 RESID 30 (F): C 174.725 174.725 176.733 -2.008 RESID 30 (F): CA 59.628 59.628 58.801 0.827 RESID 30 (F): CB 35.394 35.394 40.919 -5.525 RESID 30 (F): H 8.514 8.514 7.991 0.523 RESID 31 (G): N 108.299 108.299 107.152 1.147 RESID 31 (G): C 172.455 172.455 174.311 -1.856 RESID 31 (G): CA 43.505 43.505 45.345 -1.840 RESID 31 (G): H 8.294 8.294 8.528 -0.234 RESID 32 (K): N 117.309 117.309 117.850 -0.541 RESID 32 (K): HA 3.926 3.926 4.377 -0.451 RESID 32 (K): C 174.779 174.779 176.358 -1.579 RESID 32 (K): CA 54.700 54.700 56.141 -1.441 RESID 32 (K): CB 28.935 28.935 32.736 -3.801 RESID 32 (K): H 6.846 6.846 8.014 -1.168 RESID 33 (Y): N 115.635 115.635 120.919 -5.284 RESID 33 (Y): HA 4.117 4.117 4.523 -0.406 RESID 33 (Y): C 171.935 171.935 176.788 -4.853 RESID 33 (Y): CA 56.609 56.609 59.524 -2.915 RESID 33 (Y): CB 35.735 35.735 39.702 -3.967 RESID 33 (Y): H 7.593 7.593 7.760 -0.167 RESID 34 (G): N 104.503 104.503 104.614 -0.111 RESID 34 (G): C 168.962 168.962 172.792 -3.830 RESID 34 (G): CA 41.563 41.563 45.221 -3.658 RESID 34 (G): H 7.253 7.253 7.612 -0.359 RESID 35 (R): N 116.679 116.679 121.197 -4.518 RESID 35 (R): HA 4.115 4.115 4.638 -0.523 RESID 35 (R): C 174.272 174.272 175.703 -1.431 RESID 35 (R): CA 54.785 54.785 55.352 -0.567 RESID 35 (R): CB 27.958 27.958 30.507 -2.549 RESID 35 (R): H 8.196 8.196 8.773 -0.577 RESID 36 (I): N 128.885 128.885 125.161 3.724 RESID 36 (I): HA 3.827 3.827 3.904 -0.077 RESID 36 (I): C 173.725 173.725 176.153 -2.428 RESID 36 (I): CA 57.740 57.740 62.204 -4.464 RESID 36 (I): CB 37.006 37.006 38.864 -1.858 RESID 36 (I): H 8.760 8.760 8.678 0.082 RESID 37 (V): N 122.612 122.612 124.082 -1.470 RESID 37 (V): HA 4.083 4.083 4.258 -0.175 RESID 37 (V): C 172.917 172.917 174.467 -1.550 RESID 37 (V): CA 59.346 59.346 61.862 -2.516 RESID 37 (V): CB 30.375 30.375 33.556 -3.181 RESID 37 (V): H 8.751 8.751 8.551 0.200 RESID 38 (E): N 118.683 118.683 119.913 -1.230 RESID 38 (E): HA 4.368 4.368 4.485 -0.117 RESID 38 (E): C 170.647 170.647 174.009 -3.362 RESID 38 (E): CA 53.636 53.636 55.178 -1.542 RESID 38 (E): CB 31.112 31.112 33.536 -2.424 RESID 38 (E): H 7.075 7.075 7.506 -0.431 RESID 39 (V): N 125.880 125.880 123.884 1.996 RESID 39 (V): HA 4.319 4.319 4.168 0.151 RESID 39 (V): C 170.693 170.693 174.900 -4.207 RESID 39 (V): CA 59.056 59.056 62.090 -3.034 RESID 39 (V): CB 31.077 31.077 31.989 -0.912 RESID 39 (V): H 8.509 8.509 8.501 0.008 RESID 40 (L): N 129.331 129.331 125.587 3.744 RESID 40 (L): HA 4.675 4.675 4.341 0.334 RESID 40 (L): C 171.627 171.627 175.213 -3.586 RESID 40 (L): CA 50.744 50.744 54.283 -3.539 RESID 40 (L): CB 42.066 42.066 41.332 0.734 RESID 40 (L): H 8.928 8.928 8.229 0.699 RESID 41 (L): N 128.574 128.574 126.187 2.387 RESID 41 (L): HA 4.340 4.340 4.345 -0.005 RESID 41 (L): C 172.935 172.935 175.558 -2.623 RESID 41 (L): CA 50.876 50.876 54.218 -3.341 RESID 41 (L): CB 41.547 41.547 43.094 -1.547 RESID 41 (L): H 9.023 9.023 7.754 1.269 RESID 42 (M): N 125.617 125.617 126.096 -0.479 RESID 42 (M): HA 4.357 4.357 4.296 0.061 RESID 42 (M): C 172.606 172.606 175.131 -2.525 RESID 42 (M): CA 51.857 51.857 54.258 -2.401 RESID 42 (M): CB 27.700 27.700 30.527 -2.827 RESID 42 (M): H 7.988 7.988 8.097 -0.109 RESID 43 (K): N 121.956 121.956 123.418 -1.462 RESID 43 (K): HA 4.759 4.759 4.791 -0.032 RESID 43 (K): C 173.591 173.591 175.288 -1.697 RESID 43 (K): CA 51.608 51.608 54.779 -3.171 RESID 43 (K): CB 33.447 33.447 35.660 -2.213 RESID 43 (K): H 8.289 8.289 8.289 -0.000 RESID 44 (D): N 123.608 123.608 121.291 2.317 RESID 44 (D): HA 4.471 4.471 4.812 -0.341 RESID 44 (D): C 174.790 174.790 176.701 -1.911 RESID 44 (D): CA 51.279 51.279 53.088 -1.809 RESID 44 (D): CB 40.177 40.177 43.337 -3.160 RESID 44 (D): H 8.693 8.693 8.738 -0.045 RESID 45 (R): N 126.884 126.884 122.003 4.881 RESID 45 (R): HA 3.976 3.976 4.192 -0.216 RESID 45 (R): C 174.578 174.578 177.406 -2.828 RESID 45 (R): CA 55.637 55.637 58.074 -2.437 RESID 45 (R): CB 27.544 27.544 30.260 -2.716 RESID 45 (R): H 8.875 8.875 8.705 0.170 RESID 46 (E): N 117.313 117.313 119.250 -1.937 RESID 46 (E): HA 4.182 4.182 4.184 -0.002 RESID 46 (E): C 175.625 175.625 177.316 -1.691 RESID 46 (E): CA 55.628 55.628 58.534 -2.906 RESID 46 (E): CB 27.597 27.597 29.999 -2.402 RESID 46 (E): H 8.561 8.561 8.153 0.408 RESID 47 (T): N 107.019 107.019 111.488 -4.469 RESID 47 (T): HA 4.277 4.277 4.446 -0.169 RESID 47 (T): C 173.242 173.242 173.365 -0.123 RESID 47 (T): CA 58.709 58.709 61.837 -3.127 RESID 47 (T): CB 67.971 67.971 68.487 -0.516 RESID 47 (T): H 8.053 8.053 7.753 0.300 RESID 48 (N): N 117.468 117.468 117.772 -0.304 RESID 48 (N): HA 4.335 4.335 4.197 0.138 RESID 48 (N): C 171.106 171.106 174.212 -3.106 RESID 48 (N): CA 52.130 52.130 54.471 -2.341 RESID 48 (N): CB 35.645 35.645 38.004 -2.359 RESID 48 (N): H 8.230 8.230 8.459 -0.229 RESID 49 (K): N 117.523 117.523 117.061 0.462 RESID 49 (K): HA 4.296 4.296 4.408 -0.112 RESID 49 (K): C 173.910 173.910 177.339 -3.429 RESID 49 (K): CA 52.763 52.763 56.432 -3.669 RESID 49 (K): CB 31.039 31.039 33.048 -2.009 RESID 49 (K): H 7.517 7.517 7.840 -0.323 RESID 50 (S): N 115.960 115.960 116.345 -0.385 RESID 50 (S): HA 4.197 4.197 4.731 -0.534 RESID 50 (S): C 173.417 173.417 175.576 -2.159 RESID 50 (S): CA 55.614 55.614 58.324 -2.710 RESID 50 (S): CB 61.524 61.524 63.907 -2.383 RESID 50 (S): H 8.705 8.705 8.435 0.270 RESID 51 (R): N 124.058 124.058 120.552 3.506 RESID 51 (R): HA 4.308 4.308 4.531 -0.223 RESID 51 (R): C 174.657 174.657 177.057 -2.400 RESID 51 (R): CA 53.393 53.393 55.456 -2.063 RESID 51 (R): CB 28.779 28.779 30.762 -1.983 RESID 51 (R): H 9.023 9.023 8.444 0.579 RESID 52 (G): N 106.703 106.703 106.866 -0.163 RESID 52 (G): C 168.863 168.863 173.664 -4.801 RESID 52 (G): CA 42.919 42.919 45.614 -2.695 RESID 52 (G): H 9.129 9.129 8.715 0.414 RESID 53 (F): N 112.307 112.307 116.107 -3.800 RESID 53 (F): HA 5.243 5.243 5.263 -0.020 RESID 53 (F): C 169.552 169.552 172.616 -3.064 RESID 53 (F): CA 52.095 52.095 54.878 -2.783 RESID 53 (F): CB 38.914 38.914 41.305 -2.391 RESID 53 (F): H 6.845 6.845 7.454 -0.609 RESID 54 (A): N 120.987 120.987 120.899 0.088 RESID 54 (A): HA 4.894 4.894 4.335 0.559 RESID 54 (A): C 171.062 171.062 174.310 -3.248 RESID 54 (A): CA 47.049 47.049 50.805 -3.756 RESID 54 (A): CB 22.826 22.826 22.595 0.231 RESID 54 (A): H 8.970 8.970 8.689 0.281 RESID 55 (F): N 114.157 114.157 118.667 -4.510 RESID 55 (F): HA 5.768 5.768 4.825 0.943 RESID 55 (F): C 173.605 173.605 173.200 0.405 RESID 55 (F): CA 53.080 53.080 55.230 -2.150 RESID 55 (F): CB 40.029 40.029 43.204 -3.175 RESID 55 (F): H 8.837 8.837 8.186 0.651 RESID 56 (V): N 123.812 123.812 124.752 -0.940 RESID 56 (V): HA 4.474 4.474 4.007 0.467 RESID 56 (V): C 171.401 171.401 173.886 -2.485 RESID 56 (V): CA 57.848 57.848 60.857 -3.009 RESID 56 (V): CB 32.527 32.527 36.215 -3.688 RESID 56 (V): H 8.558 8.558 8.419 0.139 RESID 57 (T): N 123.000 123.000 120.337 2.663 RESID 57 (T): HA 4.974 4.974 4.781 0.193 RESID 57 (T): C 171.340 171.340 173.331 -1.991 RESID 57 (T): CA 58.659 58.659 60.759 -2.100 RESID 57 (T): CB 66.662 66.662 70.236 -3.573 RESID 57 (T): H 8.808 8.808 8.010 0.798 RESID 58 (F): N 128.385 128.385 125.401 2.984 RESID 58 (F): HA 4.683 4.683 4.817 -0.134 RESID 58 (F): C 172.367 172.367 176.581 -4.214 RESID 58 (F): CA 55.449 55.449 57.710 -2.261 RESID 58 (F): CB 37.909 37.909 40.102 -2.192 RESID 58 (F): H 8.835 8.835 9.232 -0.397 RESID 59 (E): N 121.627 121.627 123.465 -1.838 RESID 59 (E): HA 3.766 3.766 4.104 -0.338 RESID 59 (E): C 173.666 173.666 177.176 -3.510 RESID 59 (E): CA 56.293 56.293 58.752 -2.459 RESID 59 (E): CB 27.787 27.787 30.228 -2.441 RESID 59 (E): H 8.067 8.067 8.599 -0.532 RESID 60 (S): N 112.302 112.302 114.184 -1.882 RESID 60 (S): HA 5.163 5.163 4.755 0.408 RESID 60 (S): CA 50.137 50.137 55.434 -5.297 RESID 60 (S): CB 61.350 61.350 64.231 -2.881 RESID 60 (S): H 9.333 9.333 8.053 1.280 RESID 61 (P): HA 3.998 3.998 4.538 -0.540 RESID 61 (P): CA 61.850 61.850 64.319 -2.469 RESID 61 (P): CB 29.391 29.391 32.080 -2.688 RESID 62 (A): N 121.088 121.088 120.068 1.020 RESID 62 (A): HA 3.932 3.932 3.985 -0.053 RESID 62 (A): C 176.826 176.826 178.442 -1.616 RESID 62 (A): CA 52.266 52.266 54.459 -2.193 RESID 62 (A): CB 15.618 15.618 18.941 -3.323 RESID 62 (A): H 7.821 7.821 7.751 0.070 RESID 63 (D): N 120.099 120.099 119.586 0.513 RESID 63 (D): HA 4.092 4.092 4.276 -0.184 RESID 63 (D): C 174.505 174.505 177.471 -2.966 RESID 63 (D): CA 53.809 53.809 57.033 -3.224 RESID 63 (D): CB 37.374 37.374 40.157 -2.783 RESID 63 (D): H 6.960 6.960 7.821 -0.861 RESID 64 (A): N 119.533 119.533 119.361 0.172 RESID 64 (A): HA 3.141 3.141 3.682 -0.541 RESID 64 (A): C 176.037 176.037 179.216 -3.179 RESID 64 (A): CA 51.399 51.399 53.405 -2.006 RESID 64 (A): CB 15.565 15.565 18.249 -2.684 RESID 64 (A): H 6.771 6.771 7.596 -0.825 RESID 65 (K): N 117.395 117.395 121.373 -3.978 RESID 65 (K): HA 3.727 3.727 3.934 -0.207 RESID 65 (K): C 176.716 176.716 178.553 -1.837 RESID 65 (K): CA 56.684 56.684 59.943 -3.259 RESID 65 (K): CB 29.183 29.183 32.355 -3.172 RESID 65 (K): H 7.478 7.478 7.772 -0.294 RESID 66 (D): N 120.839 120.839 119.611 1.228 RESID 66 (D): HA 4.183 4.183 4.228 -0.045 RESID 66 (D): C 175.111 175.111 177.844 -2.733 RESID 66 (D): CA 54.430 54.430 57.806 -3.376 RESID 66 (D): CB 37.720 37.720 40.713 -2.993 RESID 66 (D): H 7.403 7.403 7.759 -0.356 RESID 67 (A): N 122.056 122.056 118.023 4.033 RESID 67 (A): HA 2.160 2.160 3.377 -1.217 RESID 67 (A): C 176.448 176.448 177.389 -0.941 RESID 67 (A): CA 51.299 51.299 53.105 -1.806 RESID 67 (A): CB 17.253 17.253 18.135 -0.882 RESID 67 (A): H 7.737 7.737 7.807 -0.070 RESID 68 (A): N 118.624 118.624 118.515 0.109 RESID 68 (A): HA 3.699 3.699 4.803 -1.104 RESID 68 (A): C 176.619 176.619 177.520 -0.901 RESID 68 (A): CA 52.280 52.280 51.891 0.389 RESID 68 (A): CB 14.849 14.849 20.130 -5.281 RESID 68 (A): H 8.108 8.108 7.547 0.561 RESID 69 (R): N 116.265 116.265 118.981 -2.716 RESID 69 (R): HA 3.932 3.932 4.142 -0.210 RESID 69 (R): C 175.857 175.857 176.964 -1.107 RESID 69 (R): CA 55.734 55.734 58.501 -2.767 RESID 69 (R): CB 27.249 27.249 30.933 -3.684 RESID 69 (R): H 7.599 7.599 7.745 -0.146 RESID 70 (D): N 116.202 116.202 118.058 -1.856 RESID 70 (D): HA 4.555 4.555 4.695 -0.140 RESID 70 (D): C 174.867 174.867 175.796 -0.929 RESID 70 (D): CA 53.314 53.314 55.629 -2.315 RESID 70 (D): CB 39.839 39.839 41.975 -2.136 RESID 70 (D): H 7.657 7.657 7.930 -0.273 RESID 71 (M): N 111.561 111.561 121.271 -9.710 RESID 71 (M): HA 4.742 4.742 4.354 0.388 RESID 71 (M): C 175.174 175.174 173.838 1.336 RESID 71 (M): CA 50.378 50.378 54.969 -4.591 RESID 71 (M): CB 29.047 29.047 30.788 -1.741 RESID 71 (M): H 8.069 8.069 7.151 0.918 RESID 72 (N): N 116.196 116.196 123.139 -6.943 RESID 72 (N): HA 4.281 4.281 4.888 -0.607 RESID 72 (N): C 173.812 173.812 174.741 -0.929 RESID 72 (N): CA 53.826 53.826 52.795 1.031 RESID 72 (N): CB 35.885 35.885 41.318 -5.433 RESID 72 (N): H 7.442 7.442 7.886 -0.444 RESID 73 (G): N 116.956 116.956 106.589 10.367 RESID 73 (G): C 171.629 171.629 175.197 -3.568 RESID 73 (G): CA 43.091 43.091 46.329 -3.238 RESID 73 (G): H 8.884 8.884 8.683 0.201 RESID 74 (K): N 120.829 120.829 119.681 1.148 RESID 74 (K): HA 4.240 4.240 4.426 -0.186 RESID 74 (K): C 172.132 172.132 176.275 -4.143 RESID 74 (K): CA 52.333 52.333 56.212 -3.879 RESID 74 (K): CB 30.131 30.131 34.210 -4.079 RESID 74 (K): H 7.797 7.797 7.966 -0.169 RESID 75 (S): N 112.883 112.883 114.844 -1.961 RESID 75 (S): HA 4.940 4.940 5.050 -0.110 RESID 75 (S): C 171.838 171.838 174.309 -2.471 RESID 75 (S): CA 54.722 54.722 57.919 -3.197 RESID 75 (S): CB 61.242 61.242 64.227 -2.985 RESID 75 (S): H 8.037 8.037 8.427 -0.390 RESID 76 (L): N 127.669 127.669 123.933 3.736 RESID 76 (L): HA 4.436 4.436 4.578 -0.142 RESID 76 (L): C 173.849 173.849 175.555 -1.706 RESID 76 (L): CA 51.775 51.775 55.701 -3.926 RESID 76 (L): CB 41.886 41.886 43.328 -1.442 RESID 76 (L): H 8.988 8.988 8.157 0.831 RESID 77 (D): N 129.054 129.054 126.846 2.208 RESID 77 (D): HA 4.174 4.174 4.345 -0.171 RESID 77 (D): C 173.415 173.415 176.597 -3.182 RESID 77 (D): CA 52.876 52.876 55.203 -2.327 RESID 77 (D): CB 36.413 36.413 40.198 -3.785 RESID 77 (D): H 9.523 9.523 8.874 0.649 RESID 78 (G): N 101.915 101.915 104.082 -2.167 RESID 78 (G): C 170.989 170.989 173.865 -2.876 RESID 78 (G): CA 42.769 42.769 45.032 -2.263 RESID 78 (G): H 8.396 8.396 8.271 0.125 RESID 79 (K): N 119.791 119.791 119.631 0.160 RESID 79 (K): HA 4.546 4.546 4.794 -0.248 RESID 79 (K): C 171.513 171.513 174.472 -2.959 RESID 79 (K): CA 50.277 50.277 54.076 -3.799 RESID 79 (K): CB 31.955 31.955 34.920 -2.965 RESID 79 (K): H 7.269 7.269 7.377 -0.108 RESID 80 (A): N 125.002 125.002 122.545 2.457 RESID 80 (A): HA 4.365 4.365 5.200 -0.835 RESID 80 (A): C 175.007 175.007 176.691 -1.684 RESID 80 (A): CA 48.381 48.381 51.204 -2.823 RESID 80 (A): CB 15.215 15.215 20.186 -4.971 RESID 80 (A): H 8.235 8.235 8.457 -0.222 RESID 81 (I): N 119.947 119.947 120.556 -0.609 RESID 81 (I): HA 4.614 4.614 4.756 -0.142 RESID 81 (I): C 172.389 172.389 174.383 -1.994 RESID 81 (I): CA 57.921 57.921 61.341 -3.420 RESID 81 (I): CB 37.547 37.547 39.373 -1.826 RESID 81 (I): H 8.204 8.204 8.933 -0.729 RESID 82 (K): N 123.700 123.700 122.828 0.872 RESID 82 (K): HA 4.846 4.846 4.800 0.046 RESID 82 (K): C 172.571 172.571 174.734 -2.163 RESID 82 (K): CA 51.341 51.341 55.188 -3.847 RESID 82 (K): CB 31.948 31.948 36.337 -4.388 RESID 82 (K): H 8.460 8.460 8.603 -0.143 RESID 83 (V): N 123.707 123.707 123.174 0.533 RESID 83 (V): HA 5.068 5.068 4.983 0.085 RESID 83 (V): C 171.831 171.831 175.291 -3.460 RESID 83 (V): CA 57.954 57.954 61.128 -3.174 RESID 83 (V): CB 31.979 31.979 34.032 -2.053 RESID 83 (V): H 8.653 8.653 8.678 -0.025 RESID 84 (E): N 123.150 123.150 126.130 -2.980 RESID 84 (E): HA 4.684 4.684 4.801 -0.117 RESID 84 (E): C 172.141 172.141 174.421 -2.280 RESID 84 (E): CA 51.305 51.305 53.983 -2.678 RESID 84 (E): CB 31.690 31.690 32.584 -0.894 RESID 84 (E): H 8.977 8.977 9.290 -0.313 RESID 85 (Q): N 121.740 121.740 118.661 3.079 RESID 85 (Q): HA 4.249 4.249 4.515 -0.266 RESID 85 (Q): C 173.263 173.263 175.603 -2.340 RESID 85 (Q): CA 54.257 54.257 54.664 -0.407 RESID 85 (Q): CB 26.519 26.519 28.809 -2.290 RESID 85 (Q): H 8.835 8.835 8.669 0.166 RESID 86 (A): N 127.885 127.885 130.230 -2.345 RESID 86 (A): HA 4.434 4.434 4.010 0.424 RESID 86 (A): C 174.487 174.487 176.710 -2.223 RESID 86 (A): CA 50.016 50.016 52.963 -2.947 RESID 86 (A): CB 16.340 16.340 17.704 -1.364 RESID 86 (A): H 8.608 8.608 8.843 -0.235 RESID 87 (T): N 113.372 113.372 116.511 -3.139 RESID 87 (T): HA 4.339 4.339 4.540 -0.201 RESID 87 (T): C 171.331 171.331 172.704 -1.373 RESID 87 (T): CA 58.219 58.219 61.124 -2.905 RESID 87 (T): CB 67.397 67.397 69.849 -2.452 RESID 87 (T): H 8.271 8.271 7.834 0.437 RESID 88 (K): N 123.502 123.502 121.519 1.983 RESID 88 (K): HA 4.473 4.473 4.757 -0.284 RESID 88 (K): CA 51.611 51.611 53.710 -2.099 RESID 88 (K): CB 29.867 29.867 33.319 -3.452 RESID 88 (K): H 8.203 8.203 8.057 0.146 RESID 89 (P): HA 4.194 4.194 4.354 -0.160 RESID 89 (P): C 173.726 173.726 177.084 -3.358 RESID 89 (P): CA 60.070 60.070 63.669 -3.599 RESID 89 (P): CB 29.315 29.315 32.304 -2.989 RESID 90 (S): N 115.260 115.260 113.006 2.254 RESID 90 (S): HA 4.229 4.229 4.578 -0.349 RESID 90 (S): C 171.123 171.123 172.549 -1.426 RESID 90 (S): CA 55.017 55.017 57.500 -2.483 RESID 90 (S): CB 60.977 60.977 64.343 -3.366 RESID 90 (S): H 7.991 7.991 7.655 0.336 RESID 91 (F): N 121.128 121.128 123.326 -2.198 RESID 91 (F): HA 4.527 4.527 4.908 -0.381 RESID 91 (F): C 171.798 171.798 174.475 -2.677 RESID 91 (F): CA 54.467 54.467 58.077 -3.610 RESID 91 (F): CB 37.008 37.008 40.897 -3.889 RESID 91 (F): H 8.004 8.004 8.867 -0.863 N HA C CA CB H RESID 3 (M): 1.422 -0.313 -2.212 -2.447 -4.605 0.039 RESID 4 (V): 2.740 -0.386 -2.276 -2.594 -1.241 -0.267 RESID 5 (E): 1.312 -0.150 -2.294 -2.672 0.243 -0.202 RESID 6 (A): -0.793 -0.377 -2.691 -1.276 -1.593 0.174 RESID 7 (D): -2.405 -0.147 -2.788 -3.323 -1.590 -0.097 RESID 8 (R): 2.519 -0.625 ----- 2.039 -2.367 0.900 RESID 9 (P): ----- -0.240 -1.963 -1.982 -0.700 ----- RESID 10 (G): -1.935 ----- -4.402 -3.555 ----- 0.421 RESID 11 (K): 2.532 0.298 -3.946 -3.953 -1.322 -0.099 RESID 12 (L): 7.717 0.152 -2.380 -3.083 -4.755 1.286 RESID 13 (F): 1.777 -0.231 -2.891 -3.564 -4.771 0.725 RESID 14 (I): 2.647 -0.565 -3.208 -4.608 -5.905 0.230 RESID 15 (G): -0.228 ----- -3.339 -3.239 ----- 0.117 RESID 16 (G): -0.646 ----- -2.542 -3.006 ----- -0.294 RESID 17 (L): -3.216 -0.342 -0.654 -3.176 -2.257 -0.273 RESID 18 (N): 1.428 -0.437 0.157 -2.448 -4.783 1.332 RESID 19 (T): 8.852 -0.555 -2.751 -1.840 -3.449 0.260 RESID 20 (E): -1.275 -0.378 -1.176 -1.726 -2.870 0.546 RESID 21 (T): 1.565 -0.317 -1.829 -2.184 -4.328 -0.186 RESID 22 (N): 7.122 -0.056 -3.684 -4.238 -3.177 0.025 RESID 23 (E): -1.324 -0.325 ----- -1.421 -3.607 1.291 RESID 24 (K): 0.392 -0.201 -1.418 -2.896 -2.655 -0.232 RESID 25 (A): -0.486 0.012 -1.740 -2.928 -2.156 -0.034 RESID 26 (L): -3.150 -0.030 -2.898 -3.288 -1.045 -0.942 RESID 27 (E): 1.348 -0.418 -2.742 -2.691 -2.330 0.565 RESID 28 (A): -0.413 -0.058 -1.890 -2.874 -2.986 0.260 RESID 29 (V): -3.073 0.211 -2.013 -4.141 -1.755 -0.162 RESID 30 (F): 0.172 -0.575 -2.008 0.827 -5.525 0.523 RESID 31 (G): 1.147 ----- -1.856 -1.840 ----- -0.234 RESID 32 (K): -0.541 -0.451 -1.579 -1.441 -3.801 -1.168 RESID 33 (Y): -5.284 -0.406 -4.853 -2.915 -3.967 -0.167 RESID 34 (G): -0.111 ----- -3.830 -3.658 ----- -0.359 RESID 35 (R): -4.518 -0.523 -1.431 -0.567 -2.549 -0.577 RESID 36 (I): 3.724 -0.077 -2.428 -4.464 -1.858 0.082 RESID 37 (V): -1.470 -0.175 -1.550 -2.516 -3.181 0.200 RESID 38 (E): -1.230 -0.117 -3.362 -1.542 -2.424 -0.431 RESID 39 (V): 1.996 0.151 -4.207 -3.034 -0.912 0.008 RESID 40 (L): 3.744 0.334 -3.586 -3.539 0.734 0.699 RESID 41 (L): 2.387 -0.005 -2.623 -3.341 -1.547 1.269 RESID 42 (M): -0.479 0.061 -2.525 -2.401 -2.827 -0.109 RESID 43 (K): -1.462 -0.032 -1.697 -3.171 -2.213 -0.000 RESID 44 (D): 2.317 -0.341 -1.911 -1.809 -3.160 -0.045 RESID 45 (R): 4.881 -0.216 -2.828 -2.437 -2.716 0.170 RESID 46 (E): -1.937 -0.002 -1.691 -2.906 -2.402 0.408 RESID 47 (T): -4.469 -0.169 -0.123 -3.127 -0.516 0.300 RESID 48 (N): -0.304 0.138 -3.106 -2.341 -2.359 -0.229 RESID 49 (K): 0.462 -0.112 -3.429 -3.669 -2.009 -0.323 RESID 50 (S): -0.385 -0.534 -2.159 -2.710 -2.383 0.270 RESID 51 (R): 3.506 -0.223 -2.400 -2.063 -1.983 0.579 RESID 52 (G): -0.163 ----- -4.801 -2.695 ----- 0.414 RESID 53 (F): -3.800 -0.020 -3.064 -2.783 -2.391 -0.609 RESID 54 (A): 0.088 0.559 -3.248 -3.756 0.231 0.281 RESID 55 (F): -4.510 0.943 0.405 -2.150 -3.175 0.651 RESID 56 (V): -0.940 0.467 -2.485 -3.009 -3.688 0.139 RESID 57 (T): 2.663 0.193 -1.991 -2.100 -3.573 0.798 RESID 58 (F): 2.984 -0.134 -4.214 -2.261 -2.192 -0.397 RESID 59 (E): -1.838 -0.338 -3.510 -2.459 -2.441 -0.532 RESID 60 (S): -1.882 0.408 ----- -5.297 -2.881 1.280 RESID 61 (P): ----- -0.540 ----- -2.469 -2.688 ----- RESID 62 (A): 1.020 -0.053 -1.616 -2.193 -3.323 0.070 RESID 63 (D): 0.513 -0.184 -2.966 -3.224 -2.783 -0.861 RESID 64 (A): 0.172 -0.541 -3.179 -2.006 -2.684 -0.825 RESID 65 (K): -3.978 -0.207 -1.837 -3.259 -3.172 -0.294 RESID 66 (D): 1.228 -0.045 -2.733 -3.376 -2.993 -0.356 RESID 67 (A): 4.033 -1.217 -0.941 -1.806 -0.882 -0.070 RESID 68 (A): 0.109 -1.104 -0.901 0.389 -5.281 0.561 RESID 69 (R): -2.716 -0.210 -1.107 -2.767 -3.684 -0.146 RESID 70 (D): -1.856 -0.140 -0.929 -2.315 -2.136 -0.273 RESID 71 (M): -9.710 0.388 1.336 -4.591 -1.741 0.918 RESID 72 (N): -6.943 -0.607 -0.929 1.031 -5.433 -0.444 RESID 73 (G): 10.367 ----- -3.568 -3.238 ----- 0.201 RESID 74 (K): 1.148 -0.186 -4.143 -3.879 -4.079 -0.169 RESID 75 (S): -1.961 -0.110 -2.471 -3.197 -2.985 -0.390 RESID 76 (L): 3.736 -0.142 -1.706 -3.926 -1.442 0.831 RESID 77 (D): 2.208 -0.171 -3.182 -2.327 -3.785 0.649 RESID 78 (G): -2.167 ----- -2.876 -2.263 ----- 0.125 RESID 79 (K): 0.160 -0.248 -2.959 -3.799 -2.965 -0.108 RESID 80 (A): 2.457 -0.835 -1.684 -2.823 -4.971 -0.222 RESID 81 (I): -0.609 -0.142 -1.994 -3.420 -1.826 -0.729 RESID 82 (K): 0.872 0.046 -2.163 -3.847 -4.388 -0.143 RESID 83 (V): 0.533 0.085 -3.460 -3.174 -2.053 -0.025 RESID 84 (E): -2.980 -0.117 -2.280 -2.678 -0.894 -0.313 RESID 85 (Q): 3.079 -0.266 -2.340 -0.407 -2.290 0.166 RESID 86 (A): -2.345 0.424 -2.223 -2.947 -1.364 -0.235 RESID 87 (T): -3.139 -0.201 -1.373 -2.905 -2.452 0.437 RESID 88 (K): 1.983 -0.284 ----- -2.099 -3.452 0.146 RESID 89 (P): ----- -0.160 -3.358 -3.599 -2.989 ----- RESID 90 (S): 2.254 -0.349 -1.426 -2.483 -3.366 0.336 RESID 91 (F): -2.198 -0.381 -2.677 -3.610 -3.889 -0.863 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 86 Average Difference: -0.168 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 82 Average Difference: 0.175 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 2.626 ppm Count: 85 Average Difference: 2.378 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 2.914 ppm Count: 90 Average Difference: 2.668 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 3.017 ppm Count: 82 Average Difference: 2.713 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 86 Average Difference: -0.073 +/- 0.529 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.665 -0.069 RESID 2 (H): C 171.930 171.930 174.361 -2.431 RESID 2 (H): CA 52.879 52.879 56.691 -3.812 RESID 2 (H): CB 27.693 27.693 30.221 -2.528 RESID 3 (M): N 122.778 122.778 124.919 -2.141 RESID 3 (M): HA 4.365 4.365 4.523 -0.158 RESID 3 (M): C 173.051 173.051 174.573 -1.522 RESID 3 (M): CA 52.457 52.457 54.710 -2.253 RESID 3 (M): CB 30.267 30.267 35.339 -5.072 RESID 3 (M): H 8.407 8.407 8.035 0.372 RESID 4 (V): N 121.985 121.985 120.222 1.763 RESID 4 (V): HA 3.992 3.992 4.143 -0.151 RESID 4 (V): C 173.161 173.161 174.991 -1.830 RESID 4 (V): CA 59.189 59.189 62.280 -3.091 RESID 4 (V): CB 30.313 30.313 32.397 -2.084 RESID 4 (V): H 8.170 8.170 8.414 -0.244 RESID 5 (E): N 124.990 124.990 121.727 3.263 RESID 5 (E): HA 4.162 4.162 4.561 -0.399 RESID 5 (E): C 173.208 173.208 175.304 -2.096 RESID 5 (E): CA 53.271 53.271 55.745 -2.474 RESID 5 (E): CB 27.861 27.861 28.696 -0.835 RESID 5 (E): H 8.469 8.469 8.449 0.020 RESID 6 (A): N 124.750 124.750 126.259 -1.509 RESID 6 (A): HA 4.135 4.135 4.329 -0.194 RESID 6 (A): C 174.516 174.516 176.470 -1.954 RESID 6 (A): CA 49.571 49.571 52.260 -2.689 RESID 6 (A): CB 16.604 16.604 19.322 -2.718 RESID 6 (A): H 8.229 8.229 8.657 -0.428 RESID 7 (D): N 119.477 119.477 118.179 1.298 RESID 7 (D): HA 4.430 4.430 4.746 -0.316 RESID 7 (D): C 173.005 173.005 174.313 -1.308 RESID 7 (D): CA 51.032 51.032 53.708 -2.676 RESID 7 (D): CB 38.658 38.658 43.078 -4.420 RESID 7 (D): H 8.172 8.172 7.828 0.344 RESID 8 (R): N 121.454 121.454 119.401 2.053 RESID 8 (R): HA 4.103 4.103 4.744 -0.641 RESID 8 (R): CA 54.708 54.708 54.014 0.694 RESID 8 (R): CB 27.813 27.813 29.906 -2.093 RESID 8 (R): H 8.168 8.168 8.587 -0.419 RESID 9 (P): HA 4.413 4.413 4.619 -0.206 RESID 9 (P): C 174.662 174.662 176.674 -2.012 RESID 9 (P): CA 60.806 60.806 62.278 -1.472 RESID 9 (P): CB 29.471 29.471 30.557 -1.086 RESID 10 (G): N 108.287 108.287 109.300 -1.013 RESID 10 (G): C 169.715 169.715 174.211 -4.496 RESID 10 (G): CA 42.529 42.529 46.067 -3.538 RESID 10 (G): H 8.769 8.769 8.376 0.393 RESID 11 (K): N 122.177 122.177 121.013 1.164 RESID 11 (K): HA 4.864 4.864 4.852 0.012 RESID 11 (K): C 172.419 172.419 176.111 -3.692 RESID 11 (K): CA 53.417 53.417 56.915 -3.498 RESID 11 (K): CB 32.058 32.058 33.298 -1.240 RESID 11 (K): H 7.753 7.753 7.940 -0.187 RESID 12 (L): N 127.116 127.116 122.981 4.135 RESID 12 (L): HA 4.939 4.939 4.848 0.091 RESID 12 (L): C 173.185 173.185 176.101 -2.916 RESID 12 (L): CA 50.301 50.301 53.429 -3.128 RESID 12 (L): CB 42.075 42.075 45.566 -3.491 RESID 12 (L): H 9.465 9.465 8.250 1.215 RESID 13 (F): N 122.922 122.922 119.596 3.326 RESID 13 (F): HA 4.712 4.712 4.963 -0.251 RESID 13 (F): C 170.330 170.330 173.421 -3.091 RESID 13 (F): CA 54.041 54.041 57.306 -3.265 RESID 13 (F): CB 38.520 38.520 43.528 -5.008 RESID 13 (F): H 9.213 9.213 8.209 1.004 RESID 14 (I): N 128.128 128.128 125.600 2.528 RESID 14 (I): HA 4.815 4.815 5.269 -0.454 RESID 14 (I): C 171.441 171.441 174.602 -3.161 RESID 14 (I): CA 55.411 55.411 59.763 -4.352 RESID 14 (I): CB 36.448 36.448 42.204 -5.756 RESID 14 (I): H 8.304 8.304 7.869 0.435 RESID 15 (G): N 110.945 110.945 111.792 -0.847 RESID 15 (G): C 170.863 170.863 174.271 -3.408 RESID 15 (G): CA 40.913 40.913 43.942 -3.029 RESID 15 (G): H 8.965 8.965 8.583 0.382 RESID 16 (G): N 107.025 107.025 107.700 -0.675 RESID 16 (G): C 172.134 172.134 174.996 -2.862 RESID 16 (G): CA 42.862 42.862 45.846 -2.984 RESID 16 (G): H 7.865 7.865 8.346 -0.481 RESID 17 (L): N 115.104 115.104 119.094 -3.990 RESID 17 (L): HA 3.912 3.912 4.136 -0.224 RESID 17 (L): C 176.024 176.024 177.087 -1.063 RESID 17 (L): CA 51.583 51.583 54.992 -3.409 RESID 17 (L): CB 40.169 40.169 42.228 -2.059 RESID 17 (L): H 7.521 7.521 7.703 -0.182 RESID 18 (N): N 120.666 120.666 117.700 2.966 RESID 18 (N): HA 4.386 4.386 4.630 -0.244 RESID 18 (N): C 176.199 176.199 176.252 -0.053 RESID 18 (N): CA 50.302 50.302 53.773 -3.470 RESID 18 (N): CB 35.692 35.692 39.623 -3.931 RESID 18 (N): H 9.528 9.528 8.547 0.981 RESID 19 (T): N 123.230 123.230 111.818 11.412 RESID 19 (T): HA 3.699 3.699 4.547 -0.848 RESID 19 (T): C 172.195 172.195 175.634 -3.439 RESID 19 (T): CA 62.512 62.512 64.019 -1.507 RESID 19 (T): CB 65.438 65.438 69.092 -3.654 RESID 19 (T): H 8.809 8.809 8.438 0.371 RESID 20 (E): N 118.055 118.055 121.039 -2.984 RESID 20 (E): HA 4.176 4.176 4.516 -0.340 RESID 20 (E): C 174.826 174.826 176.162 -1.336 RESID 20 (E): CA 53.181 53.181 55.186 -2.005 RESID 20 (E): CB 27.076 27.076 29.883 -2.807 RESID 20 (E): H 8.703 8.703 8.414 0.289 RESID 21 (T): N 119.209 119.209 117.113 2.096 RESID 21 (T): HA 3.930 3.930 4.256 -0.326 RESID 21 (T): C 171.688 171.688 173.680 -1.992 RESID 21 (T): CA 61.882 61.882 63.702 -1.820 RESID 21 (T): CB 65.397 65.397 69.516 -4.119 RESID 21 (T): H 7.514 7.514 8.295 -0.781 RESID 22 (N): N 126.624 126.624 120.423 6.201 RESID 22 (N): HA 4.769 4.769 4.873 -0.104 RESID 22 (N): C 172.032 172.032 175.181 -3.149 RESID 22 (N): CA 47.706 47.706 52.032 -4.326 RESID 22 (N): CB 37.373 37.373 40.977 -3.604 RESID 22 (N): H 8.031 8.031 8.373 -0.342 RESID 23 (E): N 118.056 118.056 121.420 -3.364 RESID 23 (E): HA 3.567 3.567 3.948 -0.381 RESID 23 (E): CA 58.784 58.784 60.382 -1.598 RESID 23 (E): CB 25.862 25.862 29.653 -3.791 RESID 23 (E): H 10.151 10.151 8.768 1.383 RESID 24 (K): N 118.897 118.897 119.686 -0.789 RESID 24 (K): HA 4.005 4.005 4.214 -0.209 RESID 24 (K): C 176.843 176.843 178.551 -1.708 RESID 24 (K): CA 55.731 55.731 59.049 -3.318 RESID 24 (K): CB 29.371 29.371 31.856 -2.485 RESID 24 (K): H 7.839 7.839 8.395 -0.556 RESID 25 (A): N 123.210 123.210 119.623 3.587 RESID 25 (A): HA 4.169 4.169 4.195 -0.026 RESID 25 (A): C 178.048 178.048 179.353 -1.305 RESID 25 (A): CA 51.868 51.868 54.407 -2.538 RESID 25 (A): CB 16.139 16.139 18.210 -2.071 RESID 25 (A): H 7.827 7.827 8.158 -0.331 RESID 26 (L): N 116.466 116.466 118.904 -2.438 RESID 26 (L): HA 4.024 4.024 4.073 -0.049 RESID 26 (L): C 176.375 176.375 178.693 -2.318 RESID 26 (L): CA 54.958 54.958 57.192 -2.234 RESID 26 (L): CB 39.701 39.701 42.044 -2.343 RESID 26 (L): H 7.652 7.652 7.884 -0.232 RESID 27 (E): N 119.789 119.789 120.100 -0.311 RESID 27 (E): HA 3.591 3.591 3.832 -0.241 RESID 27 (E): C 176.206 176.206 178.828 -2.622 RESID 27 (E): CA 57.072 57.072 59.974 -2.902 RESID 27 (E): CB 27.067 27.067 29.186 -2.119 RESID 27 (E): H 8.480 8.480 8.418 0.062 RESID 28 (A): N 120.599 120.599 120.867 -0.268 RESID 28 (A): HA 4.039 4.039 4.146 -0.107 RESID 28 (A): C 177.506 177.506 179.302 -1.796 RESID 28 (A): CA 51.907 51.907 54.720 -2.813 RESID 28 (A): CB 15.407 15.407 18.515 -3.108 RESID 28 (A): H 7.837 7.837 7.756 0.081 RESID 29 (V): N 115.536 115.536 118.006 -2.470 RESID 29 (V): HA 3.826 3.826 3.696 0.130 RESID 29 (V): C 174.998 174.998 177.200 -2.202 RESID 29 (V): CA 61.999 61.999 65.957 -3.958 RESID 29 (V): CB 29.878 29.878 31.797 -1.919 RESID 29 (V): H 7.626 7.626 7.541 0.085 RESID 30 (F): N 115.465 115.465 114.364 1.101 RESID 30 (F): HA 4.482 4.482 5.113 -0.631 RESID 30 (F): C 174.725 174.725 178.062 -3.337 RESID 30 (F): CA 59.628 59.628 58.022 1.606 RESID 30 (F): CB 35.394 35.394 40.186 -4.792 RESID 30 (F): H 8.514 8.514 8.190 0.324 RESID 31 (G): N 108.299 108.299 108.925 -0.626 RESID 31 (G): C 172.455 172.455 174.924 -2.469 RESID 31 (G): CA 43.505 43.505 47.299 -3.794 RESID 31 (G): H 8.294 8.294 8.760 -0.466 RESID 32 (K): N 117.309 117.309 119.623 -2.314 RESID 32 (K): HA 3.926 3.926 4.078 -0.152 RESID 32 (K): C 174.779 174.779 176.611 -1.832 RESID 32 (K): CA 54.700 54.700 57.790 -3.090 RESID 32 (K): CB 28.935 28.935 31.071 -2.136 RESID 32 (K): H 6.846 6.846 8.067 -1.221 RESID 33 (Y): N 115.635 115.635 118.911 -3.276 RESID 33 (Y): HA 4.117 4.117 4.640 -0.523 RESID 33 (Y): C 171.935 171.935 175.153 -3.218 RESID 33 (Y): CA 56.609 56.609 57.869 -1.260 RESID 33 (Y): CB 35.735 35.735 38.769 -3.034 RESID 33 (Y): H 7.593 7.593 7.851 -0.258 RESID 34 (G): N 104.503 104.503 105.637 -1.134 RESID 34 (G): C 168.962 168.962 173.699 -4.737 RESID 34 (G): CA 41.563 41.563 45.151 -3.588 RESID 34 (G): H 7.253 7.253 7.732 -0.479 RESID 35 (R): N 116.679 116.679 118.453 -1.774 RESID 35 (R): HA 4.115 4.115 3.977 0.138 RESID 35 (R): C 174.272 174.272 173.540 0.732 RESID 35 (R): CA 54.785 54.785 57.155 -2.370 RESID 35 (R): CB 27.958 27.958 31.143 -3.185 RESID 35 (R): H 8.196 8.196 8.530 -0.334 RESID 36 (I): N 128.885 128.885 122.380 6.505 RESID 36 (I): HA 3.827 3.827 4.135 -0.308 RESID 36 (I): C 173.725 173.725 175.931 -2.206 RESID 36 (I): CA 57.740 57.740 60.446 -2.706 RESID 36 (I): CB 37.006 37.006 39.559 -2.553 RESID 36 (I): H 8.760 8.760 8.323 0.437 RESID 37 (V): N 122.612 122.612 121.156 1.456 RESID 37 (V): HA 4.083 4.083 4.362 -0.280 RESID 37 (V): C 172.917 172.917 175.794 -2.877 RESID 37 (V): CA 59.346 59.346 61.966 -2.620 RESID 37 (V): CB 30.375 30.375 33.292 -2.917 RESID 37 (V): H 8.751 8.751 8.158 0.593 RESID 38 (E): N 118.683 118.683 120.156 -1.473 RESID 38 (E): HA 4.368 4.368 4.499 -0.131 RESID 38 (E): C 170.647 170.647 173.515 -2.868 RESID 38 (E): CA 53.636 53.636 55.874 -2.238 RESID 38 (E): CB 31.112 31.112 33.748 -2.636 RESID 38 (E): H 7.075 7.075 7.322 -0.247 RESID 39 (V): N 125.880 125.880 122.221 3.659 RESID 39 (V): HA 4.319 4.319 4.331 -0.012 RESID 39 (V): C 170.693 170.693 174.556 -3.863 RESID 39 (V): CA 59.056 59.056 61.395 -2.339 RESID 39 (V): CB 31.077 31.077 34.828 -3.751 RESID 39 (V): H 8.509 8.509 8.322 0.187 RESID 40 (L): N 129.331 129.331 126.234 3.097 RESID 40 (L): HA 4.675 4.675 4.657 0.018 RESID 40 (L): C 171.627 171.627 174.744 -3.117 RESID 40 (L): CA 50.744 50.744 53.742 -2.998 RESID 40 (L): CB 42.066 42.066 45.608 -3.542 RESID 40 (L): H 8.928 8.928 8.685 0.243 RESID 41 (L): N 128.574 128.574 126.566 2.008 RESID 41 (L): HA 4.340 4.340 4.551 -0.211 RESID 41 (L): C 172.935 172.935 175.788 -2.853 RESID 41 (L): CA 50.876 50.876 54.213 -3.337 RESID 41 (L): CB 41.547 41.547 44.129 -2.582 RESID 41 (L): H 9.023 9.023 8.170 0.853 RESID 42 (M): N 125.617 125.617 122.156 3.461 RESID 42 (M): HA 4.357 4.357 4.795 -0.438 RESID 42 (M): C 172.606 172.606 174.364 -1.758 RESID 42 (M): CA 51.857 51.857 53.484 -1.627 RESID 42 (M): CB 27.700 27.700 35.246 -7.546 RESID 42 (M): H 7.988 7.988 8.581 -0.593 RESID 43 (K): N 121.956 121.956 118.397 3.559 RESID 43 (K): HA 4.759 4.759 4.835 -0.076 RESID 43 (K): C 173.591 173.591 175.116 -1.525 RESID 43 (K): CA 51.608 51.608 54.869 -3.261 RESID 43 (K): CB 33.447 33.447 36.088 -2.641 RESID 43 (K): H 8.289 8.289 8.054 0.235 RESID 44 (D): N 123.608 123.608 121.436 2.172 RESID 44 (D): HA 4.471 4.471 4.768 -0.297 RESID 44 (D): C 174.790 174.790 177.176 -2.386 RESID 44 (D): CA 51.279 51.279 53.587 -2.308 RESID 44 (D): CB 40.177 40.177 43.246 -3.069 RESID 44 (D): H 8.693 8.693 8.928 -0.235 RESID 45 (R): N 126.884 126.884 125.215 1.669 RESID 45 (R): HA 3.976 3.976 4.136 -0.160 RESID 45 (R): C 174.578 174.578 177.450 -2.872 RESID 45 (R): CA 55.637 55.637 57.831 -2.193 RESID 45 (R): CB 27.544 27.544 29.756 -2.212 RESID 45 (R): H 8.875 8.875 8.608 0.267 RESID 46 (E): N 117.313 117.313 120.641 -3.328 RESID 46 (E): HA 4.182 4.182 4.149 0.033 RESID 46 (E): C 175.625 175.625 177.150 -1.525 RESID 46 (E): CA 55.628 55.628 58.736 -3.108 RESID 46 (E): CB 27.597 27.597 30.296 -2.699 RESID 46 (E): H 8.561 8.561 8.853 -0.292 RESID 47 (T): N 107.019 107.019 111.092 -4.073 RESID 47 (T): HA 4.277 4.277 4.390 -0.113 RESID 47 (T): C 173.242 173.242 173.368 -0.126 RESID 47 (T): CA 58.709 58.709 62.481 -3.772 RESID 47 (T): CB 67.971 67.971 68.776 -0.805 RESID 47 (T): H 8.053 8.053 7.738 0.315 RESID 48 (N): N 117.468 117.468 116.934 0.534 RESID 48 (N): HA 4.335 4.335 4.220 0.115 RESID 48 (N): C 171.106 171.106 174.422 -3.316 RESID 48 (N): CA 52.130 52.130 54.816 -2.686 RESID 48 (N): CB 35.645 35.645 36.291 -0.646 RESID 48 (N): H 8.230 8.230 8.498 -0.268 RESID 49 (K): N 117.523 117.523 118.833 -1.310 RESID 49 (K): HA 4.296 4.296 4.155 0.141 RESID 49 (K): C 173.910 173.910 176.351 -2.441 RESID 49 (K): CA 52.763 52.763 57.003 -4.240 RESID 49 (K): CB 31.039 31.039 32.953 -1.914 RESID 49 (K): H 7.517 7.517 7.487 0.030 RESID 50 (S): N 115.960 115.960 116.714 -0.754 RESID 50 (S): HA 4.197 4.197 4.759 -0.562 RESID 50 (S): C 173.417 173.417 174.606 -1.189 RESID 50 (S): CA 55.614 55.614 56.842 -1.228 RESID 50 (S): CB 61.524 61.524 63.499 -1.976 RESID 50 (S): H 8.705 8.705 8.618 0.087 RESID 51 (R): N 124.058 124.058 127.312 -3.254 RESID 51 (R): HA 4.308 4.308 4.416 -0.108 RESID 51 (R): C 174.657 174.657 176.624 -1.967 RESID 51 (R): CA 53.393 53.393 55.425 -2.032 RESID 51 (R): CB 28.779 28.779 30.657 -1.879 RESID 51 (R): H 9.023 9.023 7.971 1.052 RESID 52 (G): N 106.703 106.703 108.938 -2.235 RESID 52 (G): C 168.863 168.863 173.146 -4.283 RESID 52 (G): CA 42.919 42.919 44.351 -1.432 RESID 52 (G): H 9.129 9.129 8.800 0.329 RESID 53 (F): N 112.307 112.307 116.460 -4.153 RESID 53 (F): HA 5.243 5.243 5.309 -0.066 RESID 53 (F): C 169.552 169.552 172.526 -2.974 RESID 53 (F): CA 52.095 52.095 55.339 -3.244 RESID 53 (F): CB 38.914 38.914 41.160 -2.247 RESID 53 (F): H 6.845 6.845 7.161 -0.316 RESID 54 (A): N 120.987 120.987 120.570 0.417 RESID 54 (A): HA 4.894 4.894 4.651 0.243 RESID 54 (A): C 171.062 171.062 174.491 -3.429 RESID 54 (A): CA 47.049 47.049 51.494 -4.445 RESID 54 (A): CB 22.826 22.826 22.522 0.304 RESID 54 (A): H 8.970 8.970 8.872 0.098 RESID 55 (F): N 114.157 114.157 118.794 -4.637 RESID 55 (F): HA 5.768 5.768 5.006 0.762 RESID 55 (F): C 173.605 173.605 173.125 0.480 RESID 55 (F): CA 53.080 53.080 55.952 -2.872 RESID 55 (F): CB 40.029 40.029 43.102 -3.073 RESID 55 (F): H 8.837 8.837 8.339 0.498 RESID 56 (V): N 123.812 123.812 125.744 -1.932 RESID 56 (V): HA 4.474 4.474 4.135 0.339 RESID 56 (V): C 171.401 171.401 174.161 -2.760 RESID 56 (V): CA 57.848 57.848 60.590 -2.742 RESID 56 (V): CB 32.527 32.527 36.229 -3.702 RESID 56 (V): H 8.558 8.558 8.439 0.119 RESID 57 (T): N 123.000 123.000 119.695 3.305 RESID 57 (T): HA 4.974 4.974 5.113 -0.139 RESID 57 (T): C 171.340 171.340 173.729 -2.389 RESID 57 (T): CA 58.659 58.659 60.738 -2.079 RESID 57 (T): CB 66.662 66.662 70.009 -3.347 RESID 57 (T): H 8.808 8.808 8.262 0.546 RESID 58 (F): N 128.385 128.385 125.089 3.296 RESID 58 (F): HA 4.683 4.683 4.609 0.074 RESID 58 (F): C 172.367 172.367 175.986 -3.619 RESID 58 (F): CA 55.449 55.449 57.429 -1.980 RESID 58 (F): CB 37.909 37.909 39.821 -1.912 RESID 58 (F): H 8.835 8.835 8.629 0.206 RESID 59 (E): N 121.627 121.627 121.509 0.118 RESID 59 (E): HA 3.766 3.766 4.109 -0.343 RESID 59 (E): C 173.666 173.666 176.788 -3.122 RESID 59 (E): CA 56.293 56.293 58.727 -2.434 RESID 59 (E): CB 27.787 27.787 30.340 -2.553 RESID 59 (E): H 8.067 8.067 8.573 -0.506 RESID 60 (S): N 112.302 112.302 113.858 -1.556 RESID 60 (S): HA 5.163 5.163 4.948 0.215 RESID 60 (S): CA 50.137 50.137 55.667 -5.530 RESID 60 (S): CB 61.350 61.350 64.480 -3.130 RESID 60 (S): H 9.333 9.333 7.828 1.505 RESID 61 (P): HA 3.998 3.998 4.416 -0.418 RESID 61 (P): CA 61.850 61.850 65.066 -3.216 RESID 61 (P): CB 29.391 29.391 31.800 -2.409 RESID 62 (A): N 121.088 121.088 121.129 -0.041 RESID 62 (A): HA 3.932 3.932 4.092 -0.160 RESID 62 (A): C 176.826 176.826 179.423 -2.597 RESID 62 (A): CA 52.266 52.266 54.812 -2.546 RESID 62 (A): CB 15.618 15.618 18.405 -2.787 RESID 62 (A): H 7.821 7.821 7.823 -0.002 RESID 63 (D): N 120.099 120.099 120.258 -0.159 RESID 63 (D): HA 4.092 4.092 4.516 -0.424 RESID 63 (D): C 174.505 174.505 178.248 -3.743 RESID 63 (D): CA 53.809 53.809 57.378 -3.569 RESID 63 (D): CB 37.374 37.374 40.336 -2.962 RESID 63 (D): H 6.960 6.960 8.353 -1.393 RESID 64 (A): N 119.533 119.533 121.974 -2.441 RESID 64 (A): HA 3.141 3.141 3.067 0.074 RESID 64 (A): C 176.037 176.037 179.132 -3.095 RESID 64 (A): CA 51.399 51.399 54.642 -3.243 RESID 64 (A): CB 15.565 15.565 18.558 -2.993 RESID 64 (A): H 6.771 6.771 7.520 -0.749 RESID 65 (K): N 117.395 117.395 118.804 -1.409 RESID 65 (K): HA 3.727 3.727 3.899 -0.172 RESID 65 (K): C 176.716 176.716 178.480 -1.764 RESID 65 (K): CA 56.684 56.684 59.355 -2.671 RESID 65 (K): CB 29.183 29.183 32.155 -2.972 RESID 65 (K): H 7.478 7.478 7.780 -0.302 RESID 66 (D): N 120.839 120.839 118.268 2.571 RESID 66 (D): HA 4.183 4.183 4.477 -0.294 RESID 66 (D): C 175.111 175.111 177.386 -2.275 RESID 66 (D): CA 54.430 54.430 56.623 -2.193 RESID 66 (D): CB 37.720 37.720 40.911 -3.191 RESID 66 (D): H 7.403 7.403 7.778 -0.375 RESID 67 (A): N 122.056 122.056 121.585 0.471 RESID 67 (A): HA 2.160 2.160 3.331 -1.171 RESID 67 (A): C 176.448 176.448 178.991 -2.543 RESID 67 (A): CA 51.299 51.299 54.463 -3.164 RESID 67 (A): CB 17.253 17.253 17.879 -0.626 RESID 67 (A): H 7.737 7.737 7.288 0.449 RESID 68 (A): N 118.624 118.624 116.554 2.070 RESID 68 (A): HA 3.699 3.699 4.142 -0.443 RESID 68 (A): C 176.619 176.619 177.189 -0.570 RESID 68 (A): CA 52.280 52.280 52.886 -0.606 RESID 68 (A): CB 14.849 14.849 18.420 -3.571 RESID 68 (A): H 8.108 8.108 7.542 0.566 RESID 69 (R): N 116.265 116.265 116.745 -0.480 RESID 69 (R): HA 3.932 3.932 4.521 -0.589 RESID 69 (R): C 175.857 175.857 176.688 -0.831 RESID 69 (R): CA 55.734 55.734 56.600 -0.866 RESID 69 (R): CB 27.249 27.249 31.827 -4.578 RESID 69 (R): H 7.599 7.599 7.677 -0.078 RESID 70 (D): N 116.202 116.202 119.768 -3.566 RESID 70 (D): HA 4.555 4.555 4.495 0.060 RESID 70 (D): C 174.867 174.867 177.217 -2.350 RESID 70 (D): CA 53.314 53.314 56.124 -2.810 RESID 70 (D): CB 39.839 39.839 41.696 -1.857 RESID 70 (D): H 7.657 7.657 8.247 -0.590 RESID 71 (M): N 111.561 111.561 116.640 -5.079 RESID 71 (M): HA 4.742 4.742 4.358 0.384 RESID 71 (M): C 175.174 175.174 175.637 -0.463 RESID 71 (M): CA 50.378 50.378 56.230 -5.852 RESID 71 (M): CB 29.047 29.047 32.714 -3.667 RESID 71 (M): H 8.069 8.069 7.411 0.658 RESID 72 (N): N 116.196 116.196 117.075 -0.879 RESID 72 (N): HA 4.281 4.281 4.656 -0.375 RESID 72 (N): C 173.812 173.812 177.265 -3.453 RESID 72 (N): CA 53.826 53.826 53.957 -0.131 RESID 72 (N): CB 35.885 35.885 38.472 -2.587 RESID 72 (N): H 7.442 7.442 7.681 -0.239 RESID 73 (G): N 116.956 116.956 109.543 7.413 RESID 73 (G): C 171.629 171.629 174.250 -2.621 RESID 73 (G): CA 43.091 43.091 46.303 -3.212 RESID 73 (G): H 8.884 8.884 9.007 -0.123 RESID 74 (K): N 120.829 120.829 119.488 1.341 RESID 74 (K): HA 4.240 4.240 4.465 -0.225 RESID 74 (K): C 172.132 172.132 175.303 -3.171 RESID 74 (K): CA 52.333 52.333 55.431 -3.098 RESID 74 (K): CB 30.131 30.131 33.836 -3.705 RESID 74 (K): H 7.797 7.797 7.699 0.098 RESID 75 (S): N 112.883 112.883 114.726 -1.843 RESID 75 (S): HA 4.940 4.940 5.157 -0.217 RESID 75 (S): C 171.838 171.838 173.759 -1.921 RESID 75 (S): CA 54.722 54.722 56.779 -2.057 RESID 75 (S): CB 61.242 61.242 65.003 -3.761 RESID 75 (S): H 8.037 8.037 8.113 -0.076 RESID 76 (L): N 127.669 127.669 125.599 2.070 RESID 76 (L): HA 4.436 4.436 4.657 -0.221 RESID 76 (L): C 173.849 173.849 175.729 -1.880 RESID 76 (L): CA 51.775 51.775 55.060 -3.285 RESID 76 (L): CB 41.886 41.886 44.129 -2.243 RESID 76 (L): H 8.988 8.988 8.900 0.088 RESID 77 (D): N 129.054 129.054 126.137 2.917 RESID 77 (D): HA 4.174 4.174 4.344 -0.170 RESID 77 (D): C 173.415 173.415 176.337 -2.922 RESID 77 (D): CA 52.876 52.876 55.046 -2.170 RESID 77 (D): CB 36.413 36.413 39.705 -3.292 RESID 77 (D): H 9.523 9.523 9.272 0.251 RESID 78 (G): N 101.915 101.915 101.352 0.563 RESID 78 (G): C 170.989 170.989 174.297 -3.308 RESID 78 (G): CA 42.769 42.769 45.300 -2.531 RESID 78 (G): H 8.396 8.396 8.631 -0.235 RESID 79 (K): N 119.791 119.791 121.495 -1.704 RESID 79 (K): HA 4.546 4.546 4.596 -0.050 RESID 79 (K): C 171.513 171.513 175.201 -3.688 RESID 79 (K): CA 50.277 50.277 53.869 -3.592 RESID 79 (K): CB 31.955 31.955 33.472 -1.517 RESID 79 (K): H 7.269 7.269 7.714 -0.445 RESID 80 (A): N 125.002 125.002 129.658 -4.656 RESID 80 (A): HA 4.365 4.365 4.430 -0.065 RESID 80 (A): C 175.007 175.007 177.243 -2.236 RESID 80 (A): CA 48.381 48.381 51.386 -3.005 RESID 80 (A): CB 15.215 15.215 17.652 -2.437 RESID 80 (A): H 8.235 8.235 8.861 -0.626 RESID 81 (I): N 119.947 119.947 118.820 1.127 RESID 81 (I): HA 4.614 4.614 4.398 0.216 RESID 81 (I): C 172.389 172.389 175.351 -2.962 RESID 81 (I): CA 57.921 57.921 61.686 -3.765 RESID 81 (I): CB 37.547 37.547 38.894 -1.347 RESID 81 (I): H 8.204 8.204 7.646 0.558 RESID 82 (K): N 123.700 123.700 120.770 2.930 RESID 82 (K): HA 4.846 4.846 4.664 0.182 RESID 82 (K): C 172.571 172.571 175.311 -2.740 RESID 82 (K): CA 51.341 51.341 55.071 -3.730 RESID 82 (K): CB 31.948 31.948 36.395 -4.447 RESID 82 (K): H 8.460 8.460 8.486 -0.026 RESID 83 (V): N 123.707 123.707 121.055 2.652 RESID 83 (V): HA 5.068 5.068 5.143 -0.075 RESID 83 (V): C 171.831 171.831 175.482 -3.651 RESID 83 (V): CA 57.954 57.954 60.433 -2.479 RESID 83 (V): CB 31.979 31.979 34.682 -2.703 RESID 83 (V): H 8.653 8.653 8.519 0.134 RESID 84 (E): N 123.150 123.150 123.808 -0.658 RESID 84 (E): HA 4.684 4.684 4.768 -0.084 RESID 84 (E): C 172.141 172.141 174.917 -2.776 RESID 84 (E): CA 51.305 51.305 54.103 -2.798 RESID 84 (E): CB 31.690 31.690 32.221 -0.531 RESID 84 (E): H 8.977 8.977 9.165 -0.188 RESID 85 (Q): N 121.740 121.740 120.404 1.336 RESID 85 (Q): HA 4.249 4.249 4.475 -0.226 RESID 85 (Q): C 173.263 173.263 175.853 -2.590 RESID 85 (Q): CA 54.257 54.257 55.234 -0.977 RESID 85 (Q): CB 26.519 26.519 29.555 -3.035 RESID 85 (Q): H 8.835 8.835 8.629 0.206 RESID 86 (A): N 127.885 127.885 131.491 -3.606 RESID 86 (A): HA 4.434 4.434 4.216 0.218 RESID 86 (A): C 174.487 174.487 176.644 -2.157 RESID 86 (A): CA 50.016 50.016 51.965 -1.949 RESID 86 (A): CB 16.340 16.340 17.617 -1.278 RESID 86 (A): H 8.608 8.608 8.878 -0.270 RESID 87 (T): N 113.372 113.372 114.992 -1.620 RESID 87 (T): HA 4.339 4.339 4.515 -0.176 RESID 87 (T): C 171.331 171.331 172.157 -0.826 RESID 87 (T): CA 58.219 58.219 61.812 -3.593 RESID 87 (T): CB 67.397 67.397 70.220 -2.823 RESID 87 (T): H 8.271 8.271 8.040 0.231 RESID 88 (K): N 123.502 123.502 121.057 2.445 RESID 88 (K): HA 4.473 4.473 4.758 -0.285 RESID 88 (K): CA 51.611 51.611 54.435 -2.824 RESID 88 (K): CB 29.867 29.867 33.111 -3.244 RESID 88 (K): H 8.203 8.203 8.293 -0.090 RESID 89 (P): HA 4.194 4.194 4.559 -0.365 RESID 89 (P): C 173.726 173.726 177.302 -3.576 RESID 89 (P): CA 60.070 60.070 62.490 -2.420 RESID 89 (P): CB 29.315 29.315 32.519 -3.204 RESID 90 (S): N 115.260 115.260 115.190 0.070 RESID 90 (S): HA 4.229 4.229 4.237 -0.008 RESID 90 (S): C 171.123 171.123 174.436 -3.313 RESID 90 (S): CA 55.017 55.017 59.381 -4.364 RESID 90 (S): CB 60.977 60.977 63.181 -2.204 RESID 90 (S): H 7.991 7.991 8.300 -0.309 RESID 91 (F): N 121.128 121.128 123.981 -2.853 RESID 91 (F): HA 4.527 4.527 4.579 -0.052 RESID 91 (F): C 171.798 171.798 175.683 -3.885 RESID 91 (F): CA 54.467 54.467 57.926 -3.459 RESID 91 (F): CB 37.008 37.008 40.322 -3.314 RESID 91 (F): H 8.004 8.004 8.572 -0.568 N HA C CA CB H RESID 3 (M): -2.141 -0.158 -1.522 -2.253 -5.072 0.372 RESID 4 (V): 1.763 -0.151 -1.830 -3.091 -2.084 -0.244 RESID 5 (E): 3.263 -0.399 -2.096 -2.474 -0.835 0.020 RESID 6 (A): -1.509 -0.194 -1.954 -2.689 -2.718 -0.428 RESID 7 (D): 1.298 -0.316 -1.308 -2.676 -4.420 0.344 RESID 8 (R): 2.053 -0.641 ----- 0.694 -2.093 -0.419 RESID 9 (P): ----- -0.206 -2.012 -1.472 -1.086 ----- RESID 10 (G): -1.013 ----- -4.496 -3.538 ----- 0.393 RESID 11 (K): 1.164 0.012 -3.692 -3.498 -1.240 -0.187 RESID 12 (L): 4.135 0.091 -2.916 -3.128 -3.491 1.215 RESID 13 (F): 3.326 -0.251 -3.091 -3.265 -5.008 1.004 RESID 14 (I): 2.528 -0.454 -3.161 -4.352 -5.756 0.435 RESID 15 (G): -0.847 ----- -3.408 -3.029 ----- 0.382 RESID 16 (G): -0.675 ----- -2.862 -2.984 ----- -0.481 RESID 17 (L): -3.990 -0.224 -1.063 -3.409 -2.059 -0.182 RESID 18 (N): 2.966 -0.244 -0.053 -3.470 -3.931 0.981 RESID 19 (T): 11.412 -0.848 -3.439 -1.507 -3.654 0.371 RESID 20 (E): -2.984 -0.340 -1.336 -2.005 -2.807 0.289 RESID 21 (T): 2.096 -0.326 -1.992 -1.820 -4.119 -0.781 RESID 22 (N): 6.201 -0.104 -3.149 -4.326 -3.604 -0.342 RESID 23 (E): -3.364 -0.381 ----- -1.598 -3.791 1.383 RESID 24 (K): -0.789 -0.209 -1.708 -3.318 -2.485 -0.556 RESID 25 (A): 3.587 -0.026 -1.305 -2.538 -2.071 -0.331 RESID 26 (L): -2.438 -0.049 -2.318 -2.234 -2.343 -0.232 RESID 27 (E): -0.311 -0.241 -2.622 -2.902 -2.119 0.062 RESID 28 (A): -0.268 -0.107 -1.796 -2.813 -3.108 0.081 RESID 29 (V): -2.470 0.130 -2.202 -3.958 -1.919 0.085 RESID 30 (F): 1.101 -0.631 -3.337 1.606 -4.792 0.324 RESID 31 (G): -0.626 ----- -2.469 -3.794 ----- -0.466 RESID 32 (K): -2.314 -0.152 -1.832 -3.090 -2.136 -1.221 RESID 33 (Y): -3.276 -0.523 -3.218 -1.260 -3.034 -0.258 RESID 34 (G): -1.134 ----- -4.737 -3.588 ----- -0.479 RESID 35 (R): -1.774 0.138 0.732 -2.370 -3.185 -0.334 RESID 36 (I): 6.505 -0.308 -2.206 -2.706 -2.553 0.437 RESID 37 (V): 1.456 -0.280 -2.877 -2.620 -2.917 0.593 RESID 38 (E): -1.473 -0.131 -2.868 -2.238 -2.636 -0.247 RESID 39 (V): 3.659 -0.012 -3.863 -2.339 -3.751 0.187 RESID 40 (L): 3.097 0.018 -3.117 -2.998 -3.542 0.243 RESID 41 (L): 2.008 -0.211 -2.853 -3.337 -2.582 0.853 RESID 42 (M): 3.461 -0.438 -1.758 -1.627 -7.546 -0.593 RESID 43 (K): 3.559 -0.076 -1.525 -3.261 -2.641 0.235 RESID 44 (D): 2.172 -0.297 -2.386 -2.308 -3.069 -0.235 RESID 45 (R): 1.669 -0.160 -2.872 -2.193 -2.212 0.267 RESID 46 (E): -3.328 0.033 -1.525 -3.108 -2.699 -0.292 RESID 47 (T): -4.073 -0.113 -0.126 -3.772 -0.805 0.315 RESID 48 (N): 0.534 0.115 -3.316 -2.686 -0.646 -0.268 RESID 49 (K): -1.310 0.141 -2.441 -4.240 -1.914 0.030 RESID 50 (S): -0.754 -0.562 -1.189 -1.228 -1.976 0.087 RESID 51 (R): -3.254 -0.108 -1.967 -2.032 -1.879 1.052 RESID 52 (G): -2.235 ----- -4.283 -1.432 ----- 0.329 RESID 53 (F): -4.153 -0.066 -2.974 -3.244 -2.247 -0.316 RESID 54 (A): 0.417 0.243 -3.429 -4.445 0.304 0.098 RESID 55 (F): -4.637 0.762 0.480 -2.872 -3.073 0.498 RESID 56 (V): -1.932 0.339 -2.760 -2.742 -3.702 0.119 RESID 57 (T): 3.305 -0.139 -2.389 -2.079 -3.347 0.546 RESID 58 (F): 3.296 0.074 -3.619 -1.980 -1.912 0.206 RESID 59 (E): 0.118 -0.343 -3.122 -2.434 -2.553 -0.506 RESID 60 (S): -1.556 0.215 ----- -5.530 -3.130 1.505 RESID 61 (P): ----- -0.418 ----- -3.216 -2.409 ----- RESID 62 (A): -0.041 -0.160 -2.597 -2.546 -2.787 -0.002 RESID 63 (D): -0.159 -0.424 -3.743 -3.569 -2.962 -1.393 RESID 64 (A): -2.441 0.074 -3.095 -3.243 -2.993 -0.749 RESID 65 (K): -1.409 -0.172 -1.764 -2.671 -2.972 -0.302 RESID 66 (D): 2.571 -0.294 -2.275 -2.193 -3.191 -0.375 RESID 67 (A): 0.471 -1.171 -2.543 -3.164 -0.626 0.449 RESID 68 (A): 2.070 -0.443 -0.570 -0.606 -3.571 0.566 RESID 69 (R): -0.480 -0.589 -0.831 -0.866 -4.578 -0.078 RESID 70 (D): -3.566 0.060 -2.350 -2.810 -1.857 -0.590 RESID 71 (M): -5.079 0.384 -0.463 -5.852 -3.667 0.658 RESID 72 (N): -0.879 -0.375 -3.453 -0.131 -2.587 -0.239 RESID 73 (G): 7.413 ----- -2.621 -3.212 ----- -0.123 RESID 74 (K): 1.341 -0.225 -3.171 -3.098 -3.705 0.098 RESID 75 (S): -1.843 -0.217 -1.921 -2.057 -3.761 -0.076 RESID 76 (L): 2.070 -0.221 -1.880 -3.285 -2.243 0.088 RESID 77 (D): 2.917 -0.170 -2.922 -2.170 -3.292 0.251 RESID 78 (G): 0.563 ----- -3.308 -2.531 ----- -0.235 RESID 79 (K): -1.704 -0.050 -3.688 -3.592 -1.517 -0.445 RESID 80 (A): -4.656 -0.065 -2.236 -3.005 -2.437 -0.626 RESID 81 (I): 1.127 0.216 -2.962 -3.765 -1.347 0.558 RESID 82 (K): 2.930 0.182 -2.740 -3.730 -4.447 -0.026 RESID 83 (V): 2.652 -0.075 -3.651 -2.479 -2.703 0.134 RESID 84 (E): -0.658 -0.084 -2.776 -2.798 -0.531 -0.188 RESID 85 (Q): 1.336 -0.226 -2.590 -0.977 -3.035 0.206 RESID 86 (A): -3.606 0.218 -2.157 -1.949 -1.278 -0.270 RESID 87 (T): -1.620 -0.176 -0.826 -3.593 -2.823 0.231 RESID 88 (K): 2.445 -0.285 ----- -2.824 -3.244 -0.090 RESID 89 (P): ----- -0.365 -3.576 -2.420 -3.204 ----- RESID 90 (S): 0.070 -0.008 -3.313 -4.364 -2.204 -0.309 RESID 91 (F): -2.853 -0.052 -3.885 -3.459 -3.314 -0.568 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 86 Average Difference: -0.238 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 82 Average Difference: 0.162 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 2.662 ppm Count: 85 Average Difference: 2.441 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 2.951 ppm Count: 90 Average Difference: 2.729 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 3.053 ppm Count: 82 Average Difference: 2.802 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 86 Average Difference: -0.029 +/- 0.519 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 5.234 -0.638 RESID 2 (H): C 171.930 171.930 174.230 -2.300 RESID 2 (H): CA 52.879 52.879 55.260 -2.381 RESID 2 (H): CB 27.693 27.693 32.446 -4.753 RESID 3 (M): N 122.778 122.778 122.816 -0.038 RESID 3 (M): HA 4.365 4.365 4.816 -0.451 RESID 3 (M): C 173.051 173.051 174.676 -1.625 RESID 3 (M): CA 52.457 52.457 55.311 -2.854 RESID 3 (M): CB 30.267 30.267 35.814 -5.547 RESID 3 (M): H 8.407 8.407 8.754 -0.347 RESID 4 (V): N 121.985 121.985 121.035 0.950 RESID 4 (V): HA 3.992 3.992 4.268 -0.276 RESID 4 (V): C 173.161 173.161 175.890 -2.729 RESID 4 (V): CA 59.189 59.189 62.815 -3.626 RESID 4 (V): CB 30.313 30.313 32.440 -2.127 RESID 4 (V): H 8.170 8.170 8.539 -0.369 RESID 5 (E): N 124.990 124.990 123.542 1.448 RESID 5 (E): HA 4.162 4.162 4.529 -0.367 RESID 5 (E): C 173.208 173.208 175.286 -2.078 RESID 5 (E): CA 53.271 53.271 56.054 -2.783 RESID 5 (E): CB 27.861 27.861 28.040 -0.179 RESID 5 (E): H 8.469 8.469 8.614 -0.145 RESID 6 (A): N 124.750 124.750 123.925 0.825 RESID 6 (A): HA 4.135 4.135 4.564 -0.429 RESID 6 (A): C 174.516 174.516 176.447 -1.931 RESID 6 (A): CA 49.571 49.571 51.850 -2.279 RESID 6 (A): CB 16.604 16.604 20.971 -4.367 RESID 6 (A): H 8.229 8.229 7.646 0.584 RESID 7 (D): N 119.477 119.477 118.912 0.565 RESID 7 (D): HA 4.430 4.430 4.660 -0.230 RESID 7 (D): C 173.005 173.005 174.535 -1.530 RESID 7 (D): CA 51.032 51.032 54.524 -3.492 RESID 7 (D): CB 38.658 38.658 41.064 -2.406 RESID 7 (D): H 8.172 8.172 8.476 -0.304 RESID 8 (R): N 121.454 121.454 121.021 0.433 RESID 8 (R): HA 4.103 4.103 4.629 -0.526 RESID 8 (R): CA 54.708 54.708 54.460 0.248 RESID 8 (R): CB 27.813 27.813 31.786 -3.973 RESID 8 (R): H 8.168 8.168 8.003 0.165 RESID 9 (P): HA 4.413 4.413 4.525 -0.112 RESID 9 (P): C 174.662 174.662 177.512 -2.850 RESID 9 (P): CA 60.806 60.806 62.745 -1.939 RESID 9 (P): CB 29.471 29.471 30.948 -1.478 RESID 10 (G): N 108.287 108.287 114.005 -5.718 RESID 10 (G): C 169.715 169.715 174.374 -4.659 RESID 10 (G): CA 42.529 42.529 45.972 -3.443 RESID 10 (G): H 8.769 8.769 8.334 0.435 RESID 11 (K): N 122.177 122.177 121.065 1.112 RESID 11 (K): HA 4.864 4.864 4.096 0.768 RESID 11 (K): C 172.419 172.419 176.011 -3.592 RESID 11 (K): CA 53.417 53.417 57.550 -4.133 RESID 11 (K): CB 32.058 32.058 32.816 -0.758 RESID 11 (K): H 7.753 7.753 7.778 -0.025 RESID 12 (L): N 127.116 127.116 124.535 2.581 RESID 12 (L): HA 4.939 4.939 4.647 0.292 RESID 12 (L): C 173.185 173.185 174.523 -1.338 RESID 12 (L): CA 50.301 50.301 53.458 -3.157 RESID 12 (L): CB 42.075 42.075 46.704 -4.629 RESID 12 (L): H 9.465 9.465 8.306 1.159 RESID 13 (F): N 122.922 122.922 122.467 0.455 RESID 13 (F): HA 4.712 4.712 5.102 -0.390 RESID 13 (F): C 170.330 170.330 173.084 -2.754 RESID 13 (F): CA 54.041 54.041 56.496 -2.455 RESID 13 (F): CB 38.520 38.520 43.698 -5.178 RESID 13 (F): H 9.213 9.213 9.138 0.075 RESID 14 (I): N 128.128 128.128 125.352 2.776 RESID 14 (I): HA 4.815 4.815 5.278 -0.463 RESID 14 (I): C 171.441 171.441 174.803 -3.362 RESID 14 (I): CA 55.411 55.411 59.692 -4.281 RESID 14 (I): CB 36.448 36.448 42.019 -5.571 RESID 14 (I): H 8.304 8.304 8.465 -0.161 RESID 15 (G): N 110.945 110.945 111.830 -0.885 RESID 15 (G): C 170.863 170.863 173.621 -2.758 RESID 15 (G): CA 40.913 40.913 43.917 -3.005 RESID 15 (G): H 8.965 8.965 9.120 -0.155 RESID 16 (G): N 107.025 107.025 109.648 -2.623 RESID 16 (G): C 172.134 172.134 174.167 -2.033 RESID 16 (G): CA 42.862 42.862 44.976 -2.114 RESID 16 (G): H 7.865 7.865 8.890 -1.025 RESID 17 (L): N 115.104 115.104 119.404 -4.300 RESID 17 (L): HA 3.912 3.912 4.433 -0.521 RESID 17 (L): C 176.024 176.024 176.726 -0.702 RESID 17 (L): CA 51.583 51.583 53.609 -2.026 RESID 17 (L): CB 40.169 40.169 41.878 -1.709 RESID 17 (L): H 7.521 7.521 7.769 -0.248 RESID 18 (N): N 120.666 120.666 117.362 3.304 RESID 18 (N): HA 4.386 4.386 4.696 -0.310 RESID 18 (N): C 176.199 176.199 176.258 -0.059 RESID 18 (N): CA 50.302 50.302 53.263 -2.961 RESID 18 (N): CB 35.692 35.692 40.062 -4.370 RESID 18 (N): H 9.528 9.528 8.410 1.118 RESID 19 (T): N 123.230 123.230 111.648 11.582 RESID 19 (T): HA 3.699 3.699 4.288 -0.589 RESID 19 (T): C 172.195 172.195 174.385 -2.190 RESID 19 (T): CA 62.512 62.512 63.730 -1.218 RESID 19 (T): CB 65.438 65.438 68.889 -3.451 RESID 19 (T): H 8.809 8.809 8.689 0.120 RESID 20 (E): N 118.055 118.055 118.812 -0.757 RESID 20 (E): HA 4.176 4.176 4.517 -0.341 RESID 20 (E): C 174.826 174.826 175.166 -0.340 RESID 20 (E): CA 53.181 53.181 55.735 -2.554 RESID 20 (E): CB 27.076 27.076 29.740 -2.664 RESID 20 (E): H 8.703 8.703 8.174 0.529 RESID 21 (T): N 119.209 119.209 118.101 1.108 RESID 21 (T): HA 3.930 3.930 4.257 -0.327 RESID 21 (T): C 171.688 171.688 173.460 -1.772 RESID 21 (T): CA 61.882 61.882 63.954 -2.072 RESID 21 (T): CB 65.397 65.397 69.402 -4.005 RESID 21 (T): H 7.514 7.514 7.578 -0.064 RESID 22 (N): N 126.624 126.624 121.661 4.963 RESID 22 (N): HA 4.769 4.769 4.913 -0.144 RESID 22 (N): C 172.032 172.032 175.687 -3.655 RESID 22 (N): CA 47.706 47.706 52.176 -4.470 RESID 22 (N): CB 37.373 37.373 41.663 -4.290 RESID 22 (N): H 8.031 8.031 8.252 -0.221 RESID 23 (E): N 118.056 118.056 121.333 -3.277 RESID 23 (E): HA 3.567 3.567 3.867 -0.300 RESID 23 (E): CA 58.784 58.784 60.928 -2.144 RESID 23 (E): CB 25.862 25.862 29.588 -3.726 RESID 23 (E): H 10.151 10.151 9.012 1.139 RESID 24 (K): N 118.897 118.897 118.135 0.762 RESID 24 (K): HA 4.005 4.005 4.239 -0.234 RESID 24 (K): C 176.843 176.843 177.782 -0.939 RESID 24 (K): CA 55.731 55.731 58.587 -2.857 RESID 24 (K): CB 29.371 29.371 31.603 -2.232 RESID 24 (K): H 7.839 7.839 8.451 -0.612 RESID 25 (A): N 123.210 123.210 121.903 1.307 RESID 25 (A): HA 4.169 4.169 4.197 -0.028 RESID 25 (A): C 178.048 178.048 179.824 -1.776 RESID 25 (A): CA 51.868 51.868 54.376 -2.508 RESID 25 (A): CB 16.139 16.139 18.797 -2.658 RESID 25 (A): H 7.827 7.827 7.495 0.332 RESID 26 (L): N 116.466 116.466 119.045 -2.579 RESID 26 (L): HA 4.024 4.024 3.949 0.075 RESID 26 (L): C 176.375 176.375 179.284 -2.909 RESID 26 (L): CA 54.958 54.958 58.069 -3.111 RESID 26 (L): CB 39.701 39.701 41.518 -1.817 RESID 26 (L): H 7.652 7.652 7.912 -0.260 RESID 27 (E): N 119.789 119.789 118.091 1.698 RESID 27 (E): HA 3.591 3.591 3.913 -0.322 RESID 27 (E): C 176.206 176.206 178.273 -2.067 RESID 27 (E): CA 57.072 57.072 59.602 -2.530 RESID 27 (E): CB 27.067 27.067 29.474 -2.407 RESID 27 (E): H 8.480 8.480 8.453 0.027 RESID 28 (A): N 120.599 120.599 119.960 0.639 RESID 28 (A): HA 4.039 4.039 4.336 -0.297 RESID 28 (A): C 177.506 177.506 179.786 -2.280 RESID 28 (A): CA 51.907 51.907 54.118 -2.211 RESID 28 (A): CB 15.407 15.407 18.787 -3.380 RESID 28 (A): H 7.837 7.837 7.696 0.141 RESID 29 (V): N 115.536 115.536 120.049 -4.513 RESID 29 (V): HA 3.826 3.826 3.614 0.212 RESID 29 (V): C 174.998 174.998 177.759 -2.761 RESID 29 (V): CA 61.999 61.999 66.395 -4.396 RESID 29 (V): CB 29.878 29.878 31.629 -1.751 RESID 29 (V): H 7.626 7.626 7.764 -0.138 RESID 30 (F): N 115.465 115.465 114.987 0.478 RESID 30 (F): HA 4.482 4.482 4.985 -0.503 RESID 30 (F): C 174.725 174.725 177.754 -3.029 RESID 30 (F): CA 59.628 59.628 59.122 0.506 RESID 30 (F): CB 35.394 35.394 39.714 -4.320 RESID 30 (F): H 8.514 8.514 8.165 0.349 RESID 31 (G): N 108.299 108.299 108.069 0.230 RESID 31 (G): C 172.455 172.455 175.185 -2.730 RESID 31 (G): CA 43.505 43.505 46.696 -3.191 RESID 31 (G): H 8.294 8.294 8.066 0.228 RESID 32 (K): N 117.309 117.309 120.437 -3.128 RESID 32 (K): HA 3.926 3.926 4.026 -0.100 RESID 32 (K): C 174.779 174.779 176.025 -1.246 RESID 32 (K): CA 54.700 54.700 57.894 -3.194 RESID 32 (K): CB 28.935 28.935 31.114 -2.179 RESID 32 (K): H 6.846 6.846 7.965 -1.119 RESID 33 (Y): N 115.635 115.635 117.454 -1.819 RESID 33 (Y): HA 4.117 4.117 4.726 -0.609 RESID 33 (Y): C 171.935 171.935 174.504 -2.569 RESID 33 (Y): CA 56.609 56.609 58.287 -1.678 RESID 33 (Y): CB 35.735 35.735 40.289 -4.554 RESID 33 (Y): H 7.593 7.593 7.548 0.045 RESID 34 (G): N 104.503 104.503 105.278 -0.775 RESID 34 (G): C 168.962 168.962 173.607 -4.645 RESID 34 (G): CA 41.563 41.563 45.021 -3.458 RESID 34 (G): H 7.253 7.253 7.833 -0.580 RESID 35 (R): N 116.679 116.679 117.562 -0.883 RESID 35 (R): HA 4.115 4.115 3.770 0.345 RESID 35 (R): C 174.272 174.272 173.760 0.512 RESID 35 (R): CA 54.785 54.785 57.101 -2.316 RESID 35 (R): CB 27.958 27.958 29.456 -1.498 RESID 35 (R): H 8.196 8.196 8.150 0.046 RESID 36 (I): N 128.885 128.885 117.818 11.067 RESID 36 (I): HA 3.827 3.827 4.165 -0.338 RESID 36 (I): C 173.725 173.725 175.367 -1.642 RESID 36 (I): CA 57.740 57.740 60.181 -2.441 RESID 36 (I): CB 37.006 37.006 40.934 -3.928 RESID 36 (I): H 8.760 8.760 7.987 0.773 RESID 37 (V): N 122.612 122.612 117.791 4.821 RESID 37 (V): HA 4.083 4.083 4.377 -0.294 RESID 37 (V): C 172.917 172.917 175.621 -2.704 RESID 37 (V): CA 59.346 59.346 61.163 -1.817 RESID 37 (V): CB 30.375 30.375 33.487 -3.112 RESID 37 (V): H 8.751 8.751 8.162 0.589 RESID 38 (E): N 118.683 118.683 120.262 -1.579 RESID 38 (E): HA 4.368 4.368 4.581 -0.213 RESID 38 (E): C 170.647 170.647 174.152 -3.505 RESID 38 (E): CA 53.636 53.636 56.864 -3.228 RESID 38 (E): CB 31.112 31.112 33.433 -2.321 RESID 38 (E): H 7.075 7.075 7.763 -0.688 RESID 39 (V): N 125.880 125.880 123.331 2.549 RESID 39 (V): HA 4.319 4.319 4.289 0.030 RESID 39 (V): C 170.693 170.693 174.062 -3.369 RESID 39 (V): CA 59.056 59.056 61.802 -2.746 RESID 39 (V): CB 31.077 31.077 33.918 -2.841 RESID 39 (V): H 8.509 8.509 8.596 -0.087 RESID 40 (L): N 129.331 129.331 130.230 -0.899 RESID 40 (L): HA 4.675 4.675 4.805 -0.130 RESID 40 (L): C 171.627 171.627 174.517 -2.890 RESID 40 (L): CA 50.744 50.744 53.300 -2.556 RESID 40 (L): CB 42.066 42.066 43.337 -1.271 RESID 40 (L): H 8.928 8.928 8.909 0.019 RESID 41 (L): N 128.574 128.574 126.169 2.405 RESID 41 (L): HA 4.340 4.340 4.442 -0.102 RESID 41 (L): C 172.935 172.935 175.679 -2.744 RESID 41 (L): CA 50.876 50.876 54.441 -3.565 RESID 41 (L): CB 41.547 41.547 44.119 -2.572 RESID 41 (L): H 9.023 9.023 8.472 0.551 RESID 42 (M): N 125.617 125.617 124.608 1.009 RESID 42 (M): HA 4.357 4.357 4.603 -0.246 RESID 42 (M): C 172.606 172.606 174.788 -2.182 RESID 42 (M): CA 51.857 51.857 53.234 -1.377 RESID 42 (M): CB 27.700 27.700 31.980 -4.280 RESID 42 (M): H 7.988 7.988 8.191 -0.203 RESID 43 (K): N 121.956 121.956 124.063 -2.107 RESID 43 (K): HA 4.759 4.759 4.890 -0.131 RESID 43 (K): C 173.591 173.591 175.763 -2.172 RESID 43 (K): CA 51.608 51.608 55.062 -3.454 RESID 43 (K): CB 33.447 33.447 34.928 -1.480 RESID 43 (K): H 8.289 8.289 8.450 -0.161 RESID 44 (D): N 123.608 123.608 123.545 0.063 RESID 44 (D): HA 4.471 4.471 4.566 -0.095 RESID 44 (D): C 174.790 174.790 177.090 -2.300 RESID 44 (D): CA 51.279 51.279 55.028 -3.749 RESID 44 (D): CB 40.177 40.177 43.001 -2.824 RESID 44 (D): H 8.693 8.693 8.834 -0.141 RESID 45 (R): N 126.884 126.884 121.688 5.196 RESID 45 (R): HA 3.976 3.976 4.148 -0.172 RESID 45 (R): C 174.578 174.578 177.911 -3.333 RESID 45 (R): CA 55.637 55.637 58.054 -2.417 RESID 45 (R): CB 27.544 27.544 30.126 -2.582 RESID 45 (R): H 8.875 8.875 8.704 0.171 RESID 46 (E): N 117.313 117.313 119.257 -1.944 RESID 46 (E): HA 4.182 4.182 4.192 -0.010 RESID 46 (E): C 175.625 175.625 177.383 -1.758 RESID 46 (E): CA 55.628 55.628 58.832 -3.204 RESID 46 (E): CB 27.597 27.597 29.902 -2.305 RESID 46 (E): H 8.561 8.561 7.935 0.626 RESID 47 (T): N 107.019 107.019 110.602 -3.583 RESID 47 (T): HA 4.277 4.277 4.378 -0.101 RESID 47 (T): C 173.242 173.242 173.417 -0.175 RESID 47 (T): CA 58.709 58.709 62.298 -3.589 RESID 47 (T): CB 67.971 67.971 68.550 -0.579 RESID 47 (T): H 8.053 8.053 7.771 0.282 RESID 48 (N): N 117.468 117.468 117.302 0.166 RESID 48 (N): HA 4.335 4.335 4.397 -0.062 RESID 48 (N): C 171.106 171.106 174.358 -3.252 RESID 48 (N): CA 52.130 52.130 54.583 -2.453 RESID 48 (N): CB 35.645 35.645 37.634 -1.989 RESID 48 (N): H 8.230 8.230 8.299 -0.069 RESID 49 (K): N 117.523 117.523 117.105 0.418 RESID 49 (K): HA 4.296 4.296 4.102 0.194 RESID 49 (K): C 173.910 173.910 176.376 -2.466 RESID 49 (K): CA 52.763 52.763 56.733 -3.970 RESID 49 (K): CB 31.039 31.039 33.539 -2.500 RESID 49 (K): H 7.517 7.517 7.685 -0.168 RESID 50 (S): N 115.960 115.960 115.345 0.615 RESID 50 (S): HA 4.197 4.197 4.422 -0.225 RESID 50 (S): C 173.417 173.417 175.439 -2.022 RESID 50 (S): CA 55.614 55.614 58.414 -2.800 RESID 50 (S): CB 61.524 61.524 63.684 -2.160 RESID 50 (S): H 8.705 8.705 8.250 0.455 RESID 51 (R): N 124.058 124.058 124.147 -0.089 RESID 51 (R): HA 4.308 4.308 4.408 -0.100 RESID 51 (R): C 174.657 174.657 177.132 -2.475 RESID 51 (R): CA 53.393 53.393 55.396 -2.003 RESID 51 (R): CB 28.779 28.779 30.365 -1.586 RESID 51 (R): H 9.023 9.023 8.452 0.571 RESID 52 (G): N 106.703 106.703 108.070 -1.367 RESID 52 (G): C 168.863 168.863 173.161 -4.298 RESID 52 (G): CA 42.919 42.919 45.820 -2.901 RESID 52 (G): H 9.129 9.129 8.559 0.570 RESID 53 (F): N 112.307 112.307 115.667 -3.360 RESID 53 (F): HA 5.243 5.243 5.360 -0.117 RESID 53 (F): C 169.552 169.552 172.543 -2.991 RESID 53 (F): CA 52.095 52.095 54.682 -2.587 RESID 53 (F): CB 38.914 38.914 41.350 -2.436 RESID 53 (F): H 6.845 6.845 7.294 -0.449 RESID 54 (A): N 120.987 120.987 120.902 0.085 RESID 54 (A): HA 4.894 4.894 4.423 0.471 RESID 54 (A): C 171.062 171.062 174.420 -3.358 RESID 54 (A): CA 47.049 47.049 50.724 -3.675 RESID 54 (A): CB 22.826 22.826 22.467 0.359 RESID 54 (A): H 8.970 8.970 8.656 0.314 RESID 55 (F): N 114.157 114.157 117.839 -3.682 RESID 55 (F): HA 5.768 5.768 5.229 0.539 RESID 55 (F): C 173.605 173.605 173.123 0.482 RESID 55 (F): CA 53.080 53.080 56.901 -3.821 RESID 55 (F): CB 40.029 40.029 43.730 -3.701 RESID 55 (F): H 8.837 8.837 8.459 0.378 RESID 56 (V): N 123.812 123.812 116.524 7.288 RESID 56 (V): HA 4.474 4.474 4.394 0.080 RESID 56 (V): C 171.401 171.401 173.162 -1.761 RESID 56 (V): CA 57.848 57.848 59.766 -1.917 RESID 56 (V): CB 32.527 32.527 35.505 -2.978 RESID 56 (V): H 8.558 8.558 7.867 0.691 RESID 57 (T): N 123.000 123.000 118.541 4.459 RESID 57 (T): HA 4.974 4.974 4.678 0.296 RESID 57 (T): C 171.340 171.340 173.766 -2.426 RESID 57 (T): CA 58.659 58.659 61.114 -2.455 RESID 57 (T): CB 66.662 66.662 69.964 -3.302 RESID 57 (T): H 8.808 8.808 8.394 0.414 RESID 58 (F): N 128.385 128.385 125.260 3.125 RESID 58 (F): HA 4.683 4.683 4.494 0.189 RESID 58 (F): C 172.367 172.367 177.560 -5.193 RESID 58 (F): CA 55.449 55.449 55.826 -0.377 RESID 58 (F): CB 37.909 37.909 39.228 -1.319 RESID 58 (F): H 8.835 8.835 8.898 -0.063 RESID 59 (E): N 121.627 121.627 121.511 0.116 RESID 59 (E): HA 3.766 3.766 4.092 -0.326 RESID 59 (E): C 173.666 173.666 176.168 -2.502 RESID 59 (E): CA 56.293 56.293 58.569 -2.276 RESID 59 (E): CB 27.787 27.787 30.483 -2.696 RESID 59 (E): H 8.067 8.067 8.838 -0.771 RESID 60 (S): N 112.302 112.302 111.690 0.612 RESID 60 (S): HA 5.163 5.163 4.791 0.372 RESID 60 (S): CA 50.137 50.137 54.301 -4.164 RESID 60 (S): CB 61.350 61.350 64.578 -3.228 RESID 60 (S): H 9.333 9.333 7.892 1.441 RESID 61 (P): HA 3.998 3.998 4.450 -0.452 RESID 61 (P): CA 61.850 61.850 64.799 -2.949 RESID 61 (P): CB 29.391 29.391 32.081 -2.690 RESID 62 (A): N 121.088 121.088 121.178 -0.090 RESID 62 (A): HA 3.932 3.932 4.096 -0.164 RESID 62 (A): C 176.826 176.826 179.514 -2.688 RESID 62 (A): CA 52.266 52.266 54.811 -2.545 RESID 62 (A): CB 15.618 15.618 18.845 -3.227 RESID 62 (A): H 7.821 7.821 8.133 -0.312 RESID 63 (D): N 120.099 120.099 120.541 -0.442 RESID 63 (D): HA 4.092 4.092 4.487 -0.395 RESID 63 (D): C 174.505 174.505 177.561 -3.056 RESID 63 (D): CA 53.809 53.809 57.307 -3.498 RESID 63 (D): CB 37.374 37.374 40.466 -3.092 RESID 63 (D): H 6.960 6.960 7.870 -0.910 RESID 64 (A): N 119.533 119.533 118.778 0.755 RESID 64 (A): HA 3.141 3.141 3.675 -0.534 RESID 64 (A): C 176.037 176.037 177.115 -1.078 RESID 64 (A): CA 51.399 51.399 53.056 -1.657 RESID 64 (A): CB 15.565 15.565 18.087 -2.522 RESID 64 (A): H 6.771 6.771 7.617 -0.846 RESID 65 (K): N 117.395 117.395 117.876 -0.481 RESID 65 (K): HA 3.727 3.727 4.148 -0.421 RESID 65 (K): C 176.716 176.716 178.070 -1.354 RESID 65 (K): CA 56.684 56.684 58.026 -1.342 RESID 65 (K): CB 29.183 29.183 32.880 -3.697 RESID 65 (K): H 7.478 7.478 7.694 -0.216 RESID 66 (D): N 120.839 120.839 119.820 1.019 RESID 66 (D): HA 4.183 4.183 4.561 -0.378 RESID 66 (D): C 175.111 175.111 178.233 -3.122 RESID 66 (D): CA 54.430 54.430 56.777 -2.347 RESID 66 (D): CB 37.720 37.720 40.616 -2.896 RESID 66 (D): H 7.403 7.403 7.875 -0.472 RESID 67 (A): N 122.056 122.056 122.172 -0.116 RESID 67 (A): HA 2.160 2.160 3.451 -1.291 RESID 67 (A): C 176.448 176.448 178.783 -2.335 RESID 67 (A): CA 51.299 51.299 54.989 -3.690 RESID 67 (A): CB 17.253 17.253 18.269 -1.016 RESID 67 (A): H 7.737 7.737 7.743 -0.006 RESID 68 (A): N 118.624 118.624 117.028 1.596 RESID 68 (A): HA 3.699 3.699 4.119 -0.420 RESID 68 (A): C 176.619 176.619 178.136 -1.517 RESID 68 (A): CA 52.280 52.280 53.452 -1.172 RESID 68 (A): CB 14.849 14.849 18.293 -3.443 RESID 68 (A): H 8.108 8.108 7.665 0.443 RESID 69 (R): N 116.265 116.265 115.703 0.562 RESID 69 (R): HA 3.932 3.932 4.465 -0.533 RESID 69 (R): C 175.857 175.857 176.192 -0.335 RESID 69 (R): CA 55.734 55.734 56.444 -0.710 RESID 69 (R): CB 27.249 27.249 31.381 -4.133 RESID 69 (R): H 7.599 7.599 7.693 -0.094 RESID 70 (D): N 116.202 116.202 117.823 -1.621 RESID 70 (D): HA 4.555 4.555 4.799 -0.244 RESID 70 (D): C 174.867 174.867 176.492 -1.625 RESID 70 (D): CA 53.314 53.314 55.219 -1.905 RESID 70 (D): CB 39.839 39.839 42.948 -3.109 RESID 70 (D): H 7.657 7.657 7.778 -0.121 RESID 71 (M): N 111.561 111.561 118.088 -6.527 RESID 71 (M): HA 4.742 4.742 4.510 0.232 RESID 71 (M): C 175.174 175.174 174.625 0.549 RESID 71 (M): CA 50.378 50.378 55.516 -5.138 RESID 71 (M): CB 29.047 29.047 33.778 -4.731 RESID 71 (M): H 8.069 8.069 7.722 0.347 RESID 72 (N): N 116.196 116.196 118.953 -2.757 RESID 72 (N): HA 4.281 4.281 4.671 -0.390 RESID 72 (N): C 173.812 173.812 176.088 -2.276 RESID 72 (N): CA 53.826 53.826 53.973 -0.147 RESID 72 (N): CB 35.885 35.885 38.427 -2.542 RESID 72 (N): H 7.442 7.442 7.615 -0.173 RESID 73 (G): N 116.956 116.956 107.809 9.147 RESID 73 (G): C 171.629 171.629 174.139 -2.510 RESID 73 (G): CA 43.091 43.091 46.162 -3.071 RESID 73 (G): H 8.884 8.884 8.601 0.283 RESID 74 (K): N 120.829 120.829 118.182 2.647 RESID 74 (K): HA 4.240 4.240 4.732 -0.492 RESID 74 (K): C 172.132 172.132 175.187 -3.055 RESID 74 (K): CA 52.333 52.333 54.158 -1.825 RESID 74 (K): CB 30.131 30.131 35.534 -5.403 RESID 74 (K): H 7.797 7.797 7.386 0.411 RESID 75 (S): N 112.883 112.883 116.370 -3.487 RESID 75 (S): HA 4.940 4.940 5.224 -0.284 RESID 75 (S): C 171.838 171.838 173.928 -2.090 RESID 75 (S): CA 54.722 54.722 57.670 -2.949 RESID 75 (S): CB 61.242 61.242 64.281 -3.038 RESID 75 (S): H 8.037 8.037 8.376 -0.339 RESID 76 (L): N 127.669 127.669 125.244 2.425 RESID 76 (L): HA 4.436 4.436 4.630 -0.194 RESID 76 (L): C 173.849 173.849 176.028 -2.179 RESID 76 (L): CA 51.775 51.775 54.938 -3.163 RESID 76 (L): CB 41.886 41.886 43.518 -1.632 RESID 76 (L): H 8.988 8.988 8.894 0.094 RESID 77 (D): N 129.054 129.054 126.202 2.852 RESID 77 (D): HA 4.174 4.174 4.309 -0.135 RESID 77 (D): C 173.415 173.415 176.257 -2.842 RESID 77 (D): CA 52.876 52.876 55.407 -2.531 RESID 77 (D): CB 36.413 36.413 40.520 -4.107 RESID 77 (D): H 9.523 9.523 9.095 0.428 RESID 78 (G): N 101.915 101.915 104.166 -2.251 RESID 78 (G): C 170.989 170.989 173.978 -2.989 RESID 78 (G): CA 42.769 42.769 44.941 -2.172 RESID 78 (G): H 8.396 8.396 8.189 0.207 RESID 79 (K): N 119.791 119.791 121.819 -2.028 RESID 79 (K): HA 4.546 4.546 4.532 0.014 RESID 79 (K): C 171.513 171.513 175.605 -4.092 RESID 79 (K): CA 50.277 50.277 54.475 -4.198 RESID 79 (K): CB 31.955 31.955 33.172 -1.217 RESID 79 (K): H 7.269 7.269 7.943 -0.674 RESID 80 (A): N 125.002 125.002 127.798 -2.796 RESID 80 (A): HA 4.365 4.365 4.510 -0.145 RESID 80 (A): C 175.007 175.007 176.813 -1.806 RESID 80 (A): CA 48.381 48.381 51.775 -3.394 RESID 80 (A): CB 15.215 15.215 18.486 -3.271 RESID 80 (A): H 8.235 8.235 8.774 -0.539 RESID 81 (I): N 119.947 119.947 119.498 0.449 RESID 81 (I): HA 4.614 4.614 5.179 -0.565 RESID 81 (I): C 172.389 172.389 174.371 -1.982 RESID 81 (I): CA 57.921 57.921 59.554 -1.633 RESID 81 (I): CB 37.547 37.547 40.764 -3.217 RESID 81 (I): H 8.204 8.204 8.562 -0.358 RESID 82 (K): N 123.700 123.700 125.708 -2.008 RESID 82 (K): HA 4.846 4.846 4.760 0.086 RESID 82 (K): C 172.571 172.571 174.670 -2.099 RESID 82 (K): CA 51.341 51.341 55.032 -3.691 RESID 82 (K): CB 31.948 31.948 34.373 -2.425 RESID 82 (K): H 8.460 8.460 8.958 -0.498 RESID 83 (V): N 123.707 123.707 128.038 -4.331 RESID 83 (V): HA 5.068 5.068 4.784 0.284 RESID 83 (V): C 171.831 171.831 175.873 -4.042 RESID 83 (V): CA 57.954 57.954 62.108 -4.154 RESID 83 (V): CB 31.979 31.979 33.268 -1.289 RESID 83 (V): H 8.653 8.653 8.702 -0.049 RESID 84 (E): N 123.150 123.150 125.454 -2.304 RESID 84 (E): HA 4.684 4.684 4.752 -0.068 RESID 84 (E): C 172.141 172.141 175.214 -3.073 RESID 84 (E): CA 51.305 51.305 53.551 -2.246 RESID 84 (E): CB 31.690 31.690 33.506 -1.816 RESID 84 (E): H 8.977 8.977 9.104 -0.127 RESID 85 (Q): N 121.740 121.740 118.594 3.146 RESID 85 (Q): HA 4.249 4.249 4.487 -0.238 RESID 85 (Q): C 173.263 173.263 175.589 -2.326 RESID 85 (Q): CA 54.257 54.257 54.619 -0.362 RESID 85 (Q): CB 26.519 26.519 30.310 -3.791 RESID 85 (Q): H 8.835 8.835 8.469 0.366 RESID 86 (A): N 127.885 127.885 123.874 4.011 RESID 86 (A): HA 4.434 4.434 4.625 -0.191 RESID 86 (A): C 174.487 174.487 176.220 -1.733 RESID 86 (A): CA 50.016 50.016 51.743 -1.727 RESID 86 (A): CB 16.340 16.340 18.860 -2.520 RESID 86 (A): H 8.608 8.608 8.175 0.433 RESID 87 (T): N 113.372 113.372 115.919 -2.547 RESID 87 (T): HA 4.339 4.339 4.401 -0.062 RESID 87 (T): C 171.331 171.331 172.707 -1.376 RESID 87 (T): CA 58.219 58.219 61.443 -3.224 RESID 87 (T): CB 67.397 67.397 70.363 -2.966 RESID 87 (T): H 8.271 8.271 8.004 0.267 RESID 88 (K): N 123.502 123.502 120.767 2.735 RESID 88 (K): HA 4.473 4.473 4.769 -0.296 RESID 88 (K): CA 51.611 51.611 53.561 -1.950 RESID 88 (K): CB 29.867 29.867 31.889 -2.022 RESID 88 (K): H 8.203 8.203 8.362 -0.159 RESID 89 (P): HA 4.194 4.194 4.248 -0.054 RESID 89 (P): C 173.726 173.726 177.174 -3.448 RESID 89 (P): CA 60.070 60.070 64.021 -3.951 RESID 89 (P): CB 29.315 29.315 32.053 -2.738 RESID 90 (S): N 115.260 115.260 111.689 3.571 RESID 90 (S): HA 4.229 4.229 4.683 -0.454 RESID 90 (S): C 171.123 171.123 173.291 -2.168 RESID 90 (S): CA 55.017 55.017 57.749 -2.732 RESID 90 (S): CB 60.977 60.977 65.354 -4.377 RESID 90 (S): H 7.991 7.991 7.721 0.270 RESID 91 (F): N 121.128 121.128 122.011 -0.883 RESID 91 (F): HA 4.527 4.527 4.707 -0.180 RESID 91 (F): C 171.798 171.798 176.214 -4.416 RESID 91 (F): CA 54.467 54.467 57.737 -3.270 RESID 91 (F): CB 37.008 37.008 40.260 -3.252 RESID 91 (F): H 8.004 8.004 8.676 -0.672 N HA C CA CB H RESID 3 (M): -0.038 -0.451 -1.625 -2.854 -5.547 -0.347 RESID 4 (V): 0.950 -0.276 -2.729 -3.626 -2.127 -0.369 RESID 5 (E): 1.448 -0.367 -2.078 -2.783 -0.179 -0.145 RESID 6 (A): 0.825 -0.429 -1.931 -2.279 -4.367 0.584 RESID 7 (D): 0.565 -0.230 -1.530 -3.492 -2.406 -0.304 RESID 8 (R): 0.433 -0.526 ----- 0.248 -3.973 0.165 RESID 9 (P): ----- -0.112 -2.850 -1.939 -1.478 ----- RESID 10 (G): -5.718 ----- -4.659 -3.443 ----- 0.435 RESID 11 (K): 1.112 0.768 -3.592 -4.133 -0.758 -0.025 RESID 12 (L): 2.581 0.292 -1.338 -3.157 -4.629 1.159 RESID 13 (F): 0.455 -0.390 -2.754 -2.455 -5.178 0.075 RESID 14 (I): 2.776 -0.463 -3.362 -4.281 -5.571 -0.161 RESID 15 (G): -0.885 ----- -2.758 -3.005 ----- -0.155 RESID 16 (G): -2.623 ----- -2.033 -2.114 ----- -1.025 RESID 17 (L): -4.300 -0.521 -0.702 -2.026 -1.709 -0.248 RESID 18 (N): 3.304 -0.310 -0.059 -2.961 -4.370 1.118 RESID 19 (T): 11.582 -0.589 -2.190 -1.218 -3.451 0.120 RESID 20 (E): -0.757 -0.341 -0.340 -2.554 -2.664 0.529 RESID 21 (T): 1.108 -0.327 -1.772 -2.072 -4.005 -0.064 RESID 22 (N): 4.963 -0.144 -3.655 -4.470 -4.290 -0.221 RESID 23 (E): -3.277 -0.300 ----- -2.144 -3.726 1.139 RESID 24 (K): 0.762 -0.234 -0.939 -2.857 -2.232 -0.612 RESID 25 (A): 1.307 -0.028 -1.776 -2.508 -2.658 0.332 RESID 26 (L): -2.579 0.075 -2.909 -3.111 -1.817 -0.260 RESID 27 (E): 1.698 -0.322 -2.067 -2.530 -2.407 0.027 RESID 28 (A): 0.639 -0.297 -2.280 -2.211 -3.380 0.141 RESID 29 (V): -4.513 0.212 -2.761 -4.396 -1.751 -0.138 RESID 30 (F): 0.478 -0.503 -3.029 0.506 -4.320 0.349 RESID 31 (G): 0.230 ----- -2.730 -3.191 ----- 0.228 RESID 32 (K): -3.128 -0.100 -1.246 -3.194 -2.179 -1.119 RESID 33 (Y): -1.819 -0.609 -2.569 -1.678 -4.554 0.045 RESID 34 (G): -0.775 ----- -4.645 -3.458 ----- -0.580 RESID 35 (R): -0.883 0.345 0.512 -2.316 -1.498 0.046 RESID 36 (I): 11.067 -0.338 -1.642 -2.441 -3.928 0.773 RESID 37 (V): 4.821 -0.294 -2.704 -1.817 -3.112 0.589 RESID 38 (E): -1.579 -0.213 -3.505 -3.228 -2.321 -0.688 RESID 39 (V): 2.549 0.030 -3.369 -2.746 -2.841 -0.087 RESID 40 (L): -0.899 -0.130 -2.890 -2.556 -1.271 0.019 RESID 41 (L): 2.405 -0.102 -2.744 -3.565 -2.572 0.551 RESID 42 (M): 1.009 -0.246 -2.182 -1.377 -4.280 -0.203 RESID 43 (K): -2.107 -0.131 -2.172 -3.454 -1.480 -0.161 RESID 44 (D): 0.063 -0.095 -2.300 -3.749 -2.824 -0.141 RESID 45 (R): 5.196 -0.172 -3.333 -2.417 -2.582 0.171 RESID 46 (E): -1.944 -0.010 -1.758 -3.204 -2.305 0.626 RESID 47 (T): -3.583 -0.101 -0.175 -3.589 -0.579 0.282 RESID 48 (N): 0.166 -0.062 -3.252 -2.453 -1.989 -0.069 RESID 49 (K): 0.418 0.194 -2.466 -3.970 -2.500 -0.168 RESID 50 (S): 0.615 -0.225 -2.022 -2.800 -2.160 0.455 RESID 51 (R): -0.089 -0.100 -2.475 -2.003 -1.586 0.571 RESID 52 (G): -1.367 ----- -4.298 -2.901 ----- 0.570 RESID 53 (F): -3.360 -0.117 -2.991 -2.587 -2.436 -0.449 RESID 54 (A): 0.085 0.471 -3.358 -3.675 0.359 0.314 RESID 55 (F): -3.682 0.539 0.482 -3.821 -3.701 0.378 RESID 56 (V): 7.288 0.080 -1.761 -1.917 -2.978 0.691 RESID 57 (T): 4.459 0.296 -2.426 -2.455 -3.302 0.414 RESID 58 (F): 3.125 0.189 -5.193 -0.377 -1.319 -0.063 RESID 59 (E): 0.116 -0.326 -2.502 -2.276 -2.696 -0.771 RESID 60 (S): 0.612 0.372 ----- -4.164 -3.228 1.441 RESID 61 (P): ----- -0.452 ----- -2.949 -2.690 ----- RESID 62 (A): -0.090 -0.164 -2.688 -2.545 -3.227 -0.312 RESID 63 (D): -0.442 -0.395 -3.056 -3.498 -3.092 -0.910 RESID 64 (A): 0.755 -0.534 -1.078 -1.657 -2.522 -0.846 RESID 65 (K): -0.481 -0.421 -1.354 -1.342 -3.697 -0.216 RESID 66 (D): 1.019 -0.378 -3.122 -2.347 -2.896 -0.472 RESID 67 (A): -0.116 -1.291 -2.335 -3.690 -1.016 -0.006 RESID 68 (A): 1.596 -0.420 -1.517 -1.172 -3.443 0.443 RESID 69 (R): 0.562 -0.533 -0.335 -0.710 -4.133 -0.094 RESID 70 (D): -1.621 -0.244 -1.625 -1.905 -3.109 -0.121 RESID 71 (M): -6.527 0.232 0.549 -5.138 -4.731 0.347 RESID 72 (N): -2.757 -0.390 -2.276 -0.147 -2.542 -0.173 RESID 73 (G): 9.147 ----- -2.510 -3.071 ----- 0.283 RESID 74 (K): 2.647 -0.492 -3.055 -1.825 -5.403 0.411 RESID 75 (S): -3.487 -0.284 -2.090 -2.949 -3.038 -0.339 RESID 76 (L): 2.425 -0.194 -2.179 -3.163 -1.632 0.094 RESID 77 (D): 2.852 -0.135 -2.842 -2.531 -4.107 0.428 RESID 78 (G): -2.251 ----- -2.989 -2.172 ----- 0.207 RESID 79 (K): -2.028 0.014 -4.092 -4.198 -1.217 -0.674 RESID 80 (A): -2.796 -0.145 -1.806 -3.394 -3.271 -0.539 RESID 81 (I): 0.449 -0.565 -1.982 -1.633 -3.217 -0.358 RESID 82 (K): -2.008 0.086 -2.099 -3.691 -2.425 -0.498 RESID 83 (V): -4.331 0.284 -4.042 -4.154 -1.289 -0.049 RESID 84 (E): -2.304 -0.068 -3.073 -2.246 -1.816 -0.127 RESID 85 (Q): 3.146 -0.238 -2.326 -0.362 -3.791 0.366 RESID 86 (A): 4.011 -0.191 -1.733 -1.727 -2.520 0.433 RESID 87 (T): -2.547 -0.062 -1.376 -3.224 -2.966 0.267 RESID 88 (K): 2.735 -0.296 ----- -1.950 -2.022 -0.159 RESID 89 (P): ----- -0.054 -3.448 -3.951 -2.738 ----- RESID 90 (S): 3.571 -0.454 -2.168 -2.732 -4.377 0.270 RESID 91 (F): -0.883 -0.180 -4.416 -3.270 -3.252 -0.672 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 86 Average Difference: -0.367 +/- 3.238 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 82 Average Difference: 0.186 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 2.597 ppm Count: 85 Average Difference: 2.339 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 2.858 ppm Count: 90 Average Difference: 2.655 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 3.128 ppm Count: 82 Average Difference: 2.875 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 86 Average Difference: -0.032 +/- 0.492 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.309 0.287 RESID 2 (H): C 171.930 171.930 174.363 -2.433 RESID 2 (H): CA 52.879 52.879 56.231 -3.353 RESID 2 (H): CB 27.693 27.693 29.027 -1.334 RESID 3 (M): N 122.778 122.778 120.980 1.798 RESID 3 (M): HA 4.365 4.365 4.576 -0.211 RESID 3 (M): C 173.051 173.051 176.206 -3.155 RESID 3 (M): CA 52.457 52.457 55.233 -2.776 RESID 3 (M): CB 30.267 30.267 32.509 -2.242 RESID 3 (M): H 8.407 8.407 7.958 0.449 RESID 4 (V): N 121.985 121.985 122.919 -0.934 RESID 4 (V): HA 3.992 3.992 4.196 -0.204 RESID 4 (V): C 173.161 173.161 175.358 -2.197 RESID 4 (V): CA 59.189 59.189 62.870 -3.681 RESID 4 (V): CB 30.313 30.313 33.060 -2.747 RESID 4 (V): H 8.170 8.170 8.466 -0.296 RESID 5 (E): N 124.990 124.990 124.033 0.957 RESID 5 (E): HA 4.162 4.162 4.431 -0.269 RESID 5 (E): C 173.208 173.208 175.559 -2.351 RESID 5 (E): CA 53.271 53.271 56.256 -2.985 RESID 5 (E): CB 27.861 27.861 28.220 -0.358 RESID 5 (E): H 8.469 8.469 8.472 -0.003 RESID 6 (A): N 124.750 124.750 127.567 -2.817 RESID 6 (A): HA 4.135 4.135 4.406 -0.271 RESID 6 (A): C 174.516 174.516 176.877 -2.361 RESID 6 (A): CA 49.571 49.571 51.404 -1.833 RESID 6 (A): CB 16.604 16.604 21.040 -4.436 RESID 6 (A): H 8.229 8.229 7.779 0.450 RESID 7 (D): N 119.477 119.477 121.508 -2.031 RESID 7 (D): HA 4.430 4.430 4.619 -0.189 RESID 7 (D): C 173.005 173.005 175.200 -2.195 RESID 7 (D): CA 51.032 51.032 53.574 -2.542 RESID 7 (D): CB 38.658 38.658 40.205 -1.547 RESID 7 (D): H 8.172 8.172 8.352 -0.180 RESID 8 (R): N 121.454 121.454 121.084 0.370 RESID 8 (R): HA 4.103 4.103 4.640 -0.537 RESID 8 (R): CA 54.708 54.708 54.762 -0.054 RESID 8 (R): CB 27.813 27.813 31.523 -3.710 RESID 8 (R): H 8.168 8.168 7.440 0.728 RESID 9 (P): HA 4.413 4.413 4.551 -0.138 RESID 9 (P): C 174.662 174.662 176.828 -2.166 RESID 9 (P): CA 60.806 60.806 62.995 -2.189 RESID 9 (P): CB 29.471 29.471 30.154 -0.682 RESID 10 (G): N 108.287 108.287 110.510 -2.223 RESID 10 (G): C 169.715 169.715 174.569 -4.854 RESID 10 (G): CA 42.529 42.529 45.877 -3.348 RESID 10 (G): H 8.769 8.769 8.258 0.511 RESID 11 (K): N 122.177 122.177 119.580 2.597 RESID 11 (K): HA 4.864 4.864 4.662 0.202 RESID 11 (K): C 172.419 172.419 176.298 -3.879 RESID 11 (K): CA 53.417 53.417 57.132 -3.715 RESID 11 (K): CB 32.058 32.058 33.219 -1.161 RESID 11 (K): H 7.753 7.753 7.904 -0.151 RESID 12 (L): N 127.116 127.116 123.443 3.673 RESID 12 (L): HA 4.939 4.939 4.753 0.186 RESID 12 (L): C 173.185 173.185 175.992 -2.807 RESID 12 (L): CA 50.301 50.301 52.676 -2.375 RESID 12 (L): CB 42.075 42.075 45.484 -3.409 RESID 12 (L): H 9.465 9.465 8.989 0.476 RESID 13 (F): N 122.922 122.922 120.691 2.231 RESID 13 (F): HA 4.712 4.712 4.812 -0.100 RESID 13 (F): C 170.330 170.330 173.361 -3.031 RESID 13 (F): CA 54.041 54.041 57.603 -3.562 RESID 13 (F): CB 38.520 38.520 42.270 -3.750 RESID 13 (F): H 9.213 9.213 8.430 0.783 RESID 14 (I): N 128.128 128.128 126.167 1.961 RESID 14 (I): HA 4.815 4.815 5.443 -0.628 RESID 14 (I): C 171.441 171.441 175.304 -3.863 RESID 14 (I): CA 55.411 55.411 59.161 -3.750 RESID 14 (I): CB 36.448 36.448 41.794 -5.346 RESID 14 (I): H 8.304 8.304 9.002 -0.698 RESID 15 (G): N 110.945 110.945 110.173 0.772 RESID 15 (G): C 170.863 170.863 174.091 -3.228 RESID 15 (G): CA 40.913 40.913 44.062 -3.149 RESID 15 (G): H 8.965 8.965 8.706 0.259 RESID 16 (G): N 107.025 107.025 107.583 -0.558 RESID 16 (G): C 172.134 172.134 174.621 -2.487 RESID 16 (G): CA 42.862 42.862 45.570 -2.708 RESID 16 (G): H 7.865 7.865 8.171 -0.306 RESID 17 (L): N 115.104 115.104 118.317 -3.213 RESID 17 (L): HA 3.912 3.912 4.271 -0.359 RESID 17 (L): C 176.024 176.024 176.761 -0.737 RESID 17 (L): CA 51.583 51.583 54.772 -3.189 RESID 17 (L): CB 40.169 40.169 42.532 -2.363 RESID 17 (L): H 7.521 7.521 7.881 -0.360 RESID 18 (N): N 120.666 120.666 117.414 3.252 RESID 18 (N): HA 4.386 4.386 4.636 -0.250 RESID 18 (N): C 176.199 176.199 176.335 -0.136 RESID 18 (N): CA 50.302 50.302 53.558 -3.256 RESID 18 (N): CB 35.692 35.692 39.897 -4.205 RESID 18 (N): H 9.528 9.528 8.643 0.885 RESID 19 (T): N 123.230 123.230 109.494 13.736 RESID 19 (T): HA 3.699 3.699 4.739 -1.040 RESID 19 (T): C 172.195 172.195 175.072 -2.877 RESID 19 (T): CA 62.512 62.512 62.978 -0.466 RESID 19 (T): CB 65.438 65.438 69.444 -4.006 RESID 19 (T): H 8.809 8.809 8.334 0.475 RESID 20 (E): N 118.055 118.055 121.605 -3.550 RESID 20 (E): HA 4.176 4.176 4.596 -0.420 RESID 20 (E): C 174.826 174.826 175.794 -0.968 RESID 20 (E): CA 53.181 53.181 55.125 -1.944 RESID 20 (E): CB 27.076 27.076 29.803 -2.727 RESID 20 (E): H 8.703 8.703 8.266 0.437 RESID 21 (T): N 119.209 119.209 117.677 1.532 RESID 21 (T): HA 3.930 3.930 4.462 -0.532 RESID 21 (T): C 171.688 171.688 173.307 -1.619 RESID 21 (T): CA 61.882 61.882 62.438 -0.555 RESID 21 (T): CB 65.397 65.397 69.835 -4.438 RESID 21 (T): H 7.514 7.514 7.976 -0.462 RESID 22 (N): N 126.624 126.624 124.023 2.601 RESID 22 (N): HA 4.769 4.769 4.954 -0.185 RESID 22 (N): C 172.032 172.032 176.121 -4.089 RESID 22 (N): CA 47.706 47.706 52.131 -4.425 RESID 22 (N): CB 37.373 37.373 42.209 -4.836 RESID 22 (N): H 8.031 8.031 8.467 -0.436 RESID 23 (E): N 118.056 118.056 122.911 -4.855 RESID 23 (E): HA 3.567 3.567 3.902 -0.335 RESID 23 (E): CA 58.784 58.784 61.193 -2.409 RESID 23 (E): CB 25.862 25.862 29.228 -3.366 RESID 23 (E): H 10.151 10.151 8.939 1.212 RESID 24 (K): N 118.897 118.897 116.992 1.905 RESID 24 (K): HA 4.005 4.005 4.241 -0.236 RESID 24 (K): C 176.843 176.843 178.276 -1.433 RESID 24 (K): CA 55.731 55.731 58.791 -3.061 RESID 24 (K): CB 29.371 29.371 31.848 -2.477 RESID 24 (K): H 7.839 7.839 8.264 -0.425 RESID 25 (A): N 123.210 123.210 122.274 0.936 RESID 25 (A): HA 4.169 4.169 4.150 0.019 RESID 25 (A): C 178.048 178.048 179.714 -1.666 RESID 25 (A): CA 51.868 51.868 54.361 -2.493 RESID 25 (A): CB 16.139 16.139 18.823 -2.684 RESID 25 (A): H 7.827 7.827 7.531 0.296 RESID 26 (L): N 116.466 116.466 119.471 -3.005 RESID 26 (L): HA 4.024 4.024 4.002 0.022 RESID 26 (L): C 176.375 176.375 179.074 -2.699 RESID 26 (L): CA 54.958 54.958 57.768 -2.810 RESID 26 (L): CB 39.701 39.701 40.634 -0.933 RESID 26 (L): H 7.652 7.652 8.047 -0.395 RESID 27 (E): N 119.789 119.789 119.078 0.711 RESID 27 (E): HA 3.591 3.591 3.944 -0.353 RESID 27 (E): C 176.206 176.206 179.066 -2.860 RESID 27 (E): CA 57.072 57.072 59.663 -2.591 RESID 27 (E): CB 27.067 27.067 29.273 -2.206 RESID 27 (E): H 8.480 8.480 8.343 0.137 RESID 28 (A): N 120.599 120.599 121.289 -0.690 RESID 28 (A): HA 4.039 4.039 4.198 -0.159 RESID 28 (A): C 177.506 177.506 179.542 -2.036 RESID 28 (A): CA 51.907 51.907 54.859 -2.952 RESID 28 (A): CB 15.407 15.407 18.399 -2.992 RESID 28 (A): H 7.837 7.837 7.634 0.203 RESID 29 (V): N 115.536 115.536 118.658 -3.122 RESID 29 (V): HA 3.826 3.826 3.554 0.272 RESID 29 (V): C 174.998 174.998 177.517 -2.519 RESID 29 (V): CA 61.999 61.999 66.171 -4.172 RESID 29 (V): CB 29.878 29.878 31.831 -1.953 RESID 29 (V): H 7.626 7.626 7.331 0.295 RESID 30 (F): N 115.465 115.465 114.270 1.195 RESID 30 (F): HA 4.482 4.482 4.884 -0.402 RESID 30 (F): C 174.725 174.725 178.190 -3.465 RESID 30 (F): CA 59.628 59.628 59.026 0.602 RESID 30 (F): CB 35.394 35.394 39.669 -4.275 RESID 30 (F): H 8.514 8.514 8.056 0.458 RESID 31 (G): N 108.299 108.299 108.567 -0.268 RESID 31 (G): C 172.455 172.455 175.329 -2.874 RESID 31 (G): CA 43.505 43.505 46.729 -3.224 RESID 31 (G): H 8.294 8.294 8.207 0.087 RESID 32 (K): N 117.309 117.309 118.875 -1.566 RESID 32 (K): HA 3.926 3.926 4.136 -0.210 RESID 32 (K): C 174.779 174.779 175.761 -0.982 RESID 32 (K): CA 54.700 54.700 57.514 -2.814 RESID 32 (K): CB 28.935 28.935 30.544 -1.609 RESID 32 (K): H 6.846 6.846 7.804 -0.958 RESID 33 (Y): N 115.635 115.635 117.455 -1.820 RESID 33 (Y): HA 4.117 4.117 4.575 -0.458 RESID 33 (Y): C 171.935 171.935 175.273 -3.338 RESID 33 (Y): CA 56.609 56.609 57.671 -1.062 RESID 33 (Y): CB 35.735 35.735 40.610 -4.875 RESID 33 (Y): H 7.593 7.593 7.840 -0.247 RESID 34 (G): N 104.503 104.503 108.606 -4.103 RESID 34 (G): C 168.962 168.962 173.380 -4.418 RESID 34 (G): CA 41.563 41.563 45.560 -3.997 RESID 34 (G): H 7.253 7.253 7.831 -0.578 RESID 35 (R): N 116.679 116.679 121.509 -4.830 RESID 35 (R): HA 4.115 4.115 4.741 -0.626 RESID 35 (R): C 174.272 174.272 174.263 0.009 RESID 35 (R): CA 54.785 54.785 56.148 -1.363 RESID 35 (R): CB 27.958 27.958 33.092 -5.134 RESID 35 (R): H 8.196 8.196 9.018 -0.822 RESID 36 (I): N 128.885 128.885 125.707 3.178 RESID 36 (I): HA 3.827 3.827 4.619 -0.792 RESID 36 (I): C 173.725 173.725 176.352 -2.627 RESID 36 (I): CA 57.740 57.740 61.737 -3.997 RESID 36 (I): CB 37.006 37.006 39.449 -2.443 RESID 36 (I): H 8.760 8.760 8.779 -0.019 RESID 37 (V): N 122.612 122.612 118.741 3.871 RESID 37 (V): HA 4.083 4.083 4.449 -0.366 RESID 37 (V): C 172.917 172.917 175.689 -2.772 RESID 37 (V): CA 59.346 59.346 62.071 -2.725 RESID 37 (V): CB 30.375 30.375 33.693 -3.318 RESID 37 (V): H 8.751 8.751 8.795 -0.044 RESID 38 (E): N 118.683 118.683 120.583 -1.900 RESID 38 (E): HA 4.368 4.368 4.611 -0.243 RESID 38 (E): C 170.647 170.647 174.000 -3.353 RESID 38 (E): CA 53.636 53.636 55.590 -1.954 RESID 38 (E): CB 31.112 31.112 34.425 -3.313 RESID 38 (E): H 7.075 7.075 7.575 -0.500 RESID 39 (V): N 125.880 125.880 122.207 3.673 RESID 39 (V): HA 4.319 4.319 4.377 -0.058 RESID 39 (V): C 170.693 170.693 174.394 -3.701 RESID 39 (V): CA 59.056 59.056 60.829 -1.773 RESID 39 (V): CB 31.077 31.077 34.454 -3.377 RESID 39 (V): H 8.509 8.509 8.290 0.219 RESID 40 (L): N 129.331 129.331 128.679 0.652 RESID 40 (L): HA 4.675 4.675 4.634 0.041 RESID 40 (L): C 171.627 171.627 174.373 -2.746 RESID 40 (L): CA 50.744 50.744 54.156 -3.412 RESID 40 (L): CB 42.066 42.066 45.432 -3.366 RESID 40 (L): H 8.928 8.928 8.818 0.110 RESID 41 (L): N 128.574 128.574 126.565 2.009 RESID 41 (L): HA 4.340 4.340 4.509 -0.169 RESID 41 (L): C 172.935 172.935 175.316 -2.381 RESID 41 (L): CA 50.876 50.876 53.452 -2.576 RESID 41 (L): CB 41.547 41.547 43.961 -2.414 RESID 41 (L): H 9.023 9.023 8.383 0.640 RESID 42 (M): N 125.617 125.617 124.020 1.597 RESID 42 (M): HA 4.357 4.357 4.254 0.103 RESID 42 (M): C 172.606 172.606 175.390 -2.784 RESID 42 (M): CA 51.857 51.857 53.719 -1.862 RESID 42 (M): CB 27.700 27.700 30.305 -2.605 RESID 42 (M): H 7.988 7.988 7.987 0.001 RESID 43 (K): N 121.956 121.956 124.934 -2.978 RESID 43 (K): HA 4.759 4.759 4.800 -0.041 RESID 43 (K): C 173.591 173.591 176.491 -2.900 RESID 43 (K): CA 51.608 51.608 55.595 -3.987 RESID 43 (K): CB 33.447 33.447 34.581 -1.134 RESID 43 (K): H 8.289 8.289 8.294 -0.005 RESID 44 (D): N 123.608 123.608 123.077 0.531 RESID 44 (D): HA 4.471 4.471 4.559 -0.088 RESID 44 (D): C 174.790 174.790 176.513 -1.723 RESID 44 (D): CA 51.279 51.279 54.425 -3.146 RESID 44 (D): CB 40.177 40.177 42.578 -2.401 RESID 44 (D): H 8.693 8.693 8.774 -0.081 RESID 45 (R): N 126.884 126.884 118.725 8.159 RESID 45 (R): HA 3.976 3.976 4.465 -0.489 RESID 45 (R): C 174.578 174.578 176.830 -2.252 RESID 45 (R): CA 55.637 55.637 56.795 -1.158 RESID 45 (R): CB 27.544 27.544 30.106 -2.562 RESID 45 (R): H 8.875 8.875 8.672 0.203 RESID 46 (E): N 117.313 117.313 121.082 -3.769 RESID 46 (E): HA 4.182 4.182 4.234 -0.052 RESID 46 (E): C 175.625 175.625 176.808 -1.183 RESID 46 (E): CA 55.628 55.628 57.924 -2.296 RESID 46 (E): CB 27.597 27.597 30.035 -2.438 RESID 46 (E): H 8.561 8.561 8.231 0.330 RESID 47 (T): N 107.019 107.019 111.767 -4.748 RESID 47 (T): HA 4.277 4.277 4.449 -0.172 RESID 47 (T): C 173.242 173.242 173.592 -0.350 RESID 47 (T): CA 58.709 58.709 61.650 -2.941 RESID 47 (T): CB 67.971 67.971 68.575 -0.604 RESID 47 (T): H 8.053 8.053 7.744 0.309 RESID 48 (N): N 117.468 117.468 118.735 -1.267 RESID 48 (N): HA 4.335 4.335 4.311 0.024 RESID 48 (N): C 171.106 171.106 174.187 -3.081 RESID 48 (N): CA 52.130 52.130 54.770 -2.640 RESID 48 (N): CB 35.645 35.645 38.303 -2.659 RESID 48 (N): H 8.230 8.230 8.660 -0.430 RESID 49 (K): N 117.523 117.523 117.701 -0.178 RESID 49 (K): HA 4.296 4.296 4.264 0.032 RESID 49 (K): C 173.910 173.910 177.229 -3.319 RESID 49 (K): CA 52.763 52.763 57.007 -4.244 RESID 49 (K): CB 31.039 31.039 33.039 -2.001 RESID 49 (K): H 7.517 7.517 7.880 -0.363 RESID 50 (S): N 115.960 115.960 117.810 -1.850 RESID 50 (S): HA 4.197 4.197 4.596 -0.399 RESID 50 (S): C 173.417 173.417 175.899 -2.482 RESID 50 (S): CA 55.614 55.614 59.336 -3.722 RESID 50 (S): CB 61.524 61.524 63.701 -2.177 RESID 50 (S): H 8.705 8.705 8.443 0.262 RESID 51 (R): N 124.058 124.058 124.035 0.023 RESID 51 (R): HA 4.308 4.308 4.343 -0.035 RESID 51 (R): C 174.657 174.657 177.450 -2.793 RESID 51 (R): CA 53.393 53.393 57.216 -3.823 RESID 51 (R): CB 28.779 28.779 30.715 -1.936 RESID 51 (R): H 9.023 9.023 8.818 0.205 RESID 52 (G): N 106.703 106.703 106.000 0.703 RESID 52 (G): C 168.863 168.863 173.670 -4.807 RESID 52 (G): CA 42.919 42.919 44.995 -2.076 RESID 52 (G): H 9.129 9.129 8.673 0.456 RESID 53 (F): N 112.307 112.307 115.991 -3.684 RESID 53 (F): HA 5.243 5.243 4.951 0.292 RESID 53 (F): C 169.552 169.552 172.112 -2.560 RESID 53 (F): CA 52.095 52.095 55.318 -3.223 RESID 53 (F): CB 38.914 38.914 40.592 -1.678 RESID 53 (F): H 6.845 6.845 7.500 -0.655 RESID 54 (A): N 120.987 120.987 121.801 -0.814 RESID 54 (A): HA 4.894 4.894 4.283 0.611 RESID 54 (A): C 171.062 171.062 174.115 -3.053 RESID 54 (A): CA 47.049 47.049 51.399 -4.350 RESID 54 (A): CB 22.826 22.826 22.323 0.503 RESID 54 (A): H 8.970 8.970 8.468 0.502 RESID 55 (F): N 114.157 114.157 119.524 -5.367 RESID 55 (F): HA 5.768 5.768 4.842 0.926 RESID 55 (F): C 173.605 173.605 172.949 0.656 RESID 55 (F): CA 53.080 53.080 56.672 -3.592 RESID 55 (F): CB 40.029 40.029 43.065 -3.036 RESID 55 (F): H 8.837 8.837 8.504 0.333 RESID 56 (V): N 123.812 123.812 120.801 3.011 RESID 56 (V): HA 4.474 4.474 4.343 0.131 RESID 56 (V): C 171.401 171.401 173.348 -1.947 RESID 56 (V): CA 57.848 57.848 58.891 -1.043 RESID 56 (V): CB 32.527 32.527 35.136 -2.610 RESID 56 (V): H 8.558 8.558 8.160 0.398 RESID 57 (T): N 123.000 123.000 118.632 4.368 RESID 57 (T): HA 4.974 4.974 4.695 0.279 RESID 57 (T): C 171.340 171.340 173.141 -1.801 RESID 57 (T): CA 58.659 58.659 61.394 -2.735 RESID 57 (T): CB 66.662 66.662 70.200 -3.538 RESID 57 (T): H 8.808 8.808 8.146 0.662 RESID 58 (F): N 128.385 128.385 126.146 2.239 RESID 58 (F): HA 4.683 4.683 4.732 -0.049 RESID 58 (F): C 172.367 172.367 176.939 -4.572 RESID 58 (F): CA 55.449 55.449 57.814 -2.365 RESID 58 (F): CB 37.909 37.909 39.631 -1.722 RESID 58 (F): H 8.835 8.835 8.696 0.139 RESID 59 (E): N 121.627 121.627 122.727 -1.100 RESID 59 (E): HA 3.766 3.766 4.032 -0.266 RESID 59 (E): C 173.666 173.666 176.141 -2.475 RESID 59 (E): CA 56.293 56.293 59.348 -3.055 RESID 59 (E): CB 27.787 27.787 30.165 -2.378 RESID 59 (E): H 8.067 8.067 8.935 -0.868 RESID 60 (S): N 112.302 112.302 111.342 0.960 RESID 60 (S): HA 5.163 5.163 4.904 0.259 RESID 60 (S): CA 50.137 50.137 55.841 -5.704 RESID 60 (S): CB 61.350 61.350 65.408 -4.058 RESID 60 (S): H 9.333 9.333 7.943 1.390 RESID 61 (P): HA 3.998 3.998 4.370 -0.372 RESID 61 (P): CA 61.850 61.850 64.234 -2.384 RESID 61 (P): CB 29.391 29.391 32.066 -2.675 RESID 62 (A): N 121.088 121.088 118.329 2.759 RESID 62 (A): HA 3.932 3.932 4.137 -0.205 RESID 62 (A): C 176.826 176.826 178.046 -1.220 RESID 62 (A): CA 52.266 52.266 53.451 -1.185 RESID 62 (A): CB 15.618 15.618 18.369 -2.752 RESID 62 (A): H 7.821 7.821 8.044 -0.223 RESID 63 (D): N 120.099 120.099 119.685 0.414 RESID 63 (D): HA 4.092 4.092 4.402 -0.310 RESID 63 (D): C 174.505 174.505 176.810 -2.305 RESID 63 (D): CA 53.809 53.809 56.074 -2.264 RESID 63 (D): CB 37.374 37.374 41.088 -3.714 RESID 63 (D): H 6.960 6.960 7.684 -0.724 RESID 64 (A): N 119.533 119.533 121.574 -2.041 RESID 64 (A): HA 3.141 3.141 4.172 -1.031 RESID 64 (A): C 176.037 176.037 177.344 -1.307 RESID 64 (A): CA 51.399 51.399 53.649 -2.250 RESID 64 (A): CB 15.565 15.565 18.724 -3.159 RESID 64 (A): H 6.771 6.771 7.365 -0.594 RESID 65 (K): N 117.395 117.395 115.103 2.292 RESID 65 (K): HA 3.727 3.727 4.256 -0.529 RESID 65 (K): C 176.716 176.716 176.841 -0.125 RESID 65 (K): CA 56.684 56.684 57.760 -1.076 RESID 65 (K): CB 29.183 29.183 32.501 -3.318 RESID 65 (K): H 7.478 7.478 7.678 -0.200 RESID 66 (D): N 120.839 120.839 119.974 0.865 RESID 66 (D): HA 4.183 4.183 4.708 -0.525 RESID 66 (D): C 175.111 175.111 178.124 -3.013 RESID 66 (D): CA 54.430 54.430 56.109 -1.679 RESID 66 (D): CB 37.720 37.720 41.832 -4.112 RESID 66 (D): H 7.403 7.403 7.788 -0.385 RESID 67 (A): N 122.056 122.056 122.572 -0.516 RESID 67 (A): HA 2.160 2.160 3.675 -1.515 RESID 67 (A): C 176.448 176.448 177.892 -1.444 RESID 67 (A): CA 51.299 51.299 54.543 -3.244 RESID 67 (A): CB 17.253 17.253 18.135 -0.882 RESID 67 (A): H 7.737 7.737 8.031 -0.294 RESID 68 (A): N 118.624 118.624 116.428 2.196 RESID 68 (A): HA 3.699 3.699 4.347 -0.648 RESID 68 (A): C 176.619 176.619 178.062 -1.443 RESID 68 (A): CA 52.280 52.280 52.907 -0.627 RESID 68 (A): CB 14.849 14.849 18.619 -3.770 RESID 68 (A): H 8.108 8.108 8.202 -0.094 RESID 69 (R): N 116.265 116.265 119.361 -3.096 RESID 69 (R): HA 3.932 3.932 4.158 -0.226 RESID 69 (R): C 175.857 175.857 177.777 -1.920 RESID 69 (R): CA 55.734 55.734 58.178 -2.445 RESID 69 (R): CB 27.249 27.249 30.456 -3.207 RESID 69 (R): H 7.599 7.599 7.640 -0.041 RESID 70 (D): N 116.202 116.202 118.864 -2.662 RESID 70 (D): HA 4.555 4.555 4.558 -0.003 RESID 70 (D): C 174.867 174.867 177.584 -2.717 RESID 70 (D): CA 53.314 53.314 56.282 -2.968 RESID 70 (D): CB 39.839 39.839 41.341 -1.502 RESID 70 (D): H 7.657 7.657 7.793 -0.136 RESID 71 (M): N 111.561 111.561 120.520 -8.959 RESID 71 (M): HA 4.742 4.742 4.400 0.342 RESID 71 (M): C 175.174 175.174 174.260 0.914 RESID 71 (M): CA 50.378 50.378 55.520 -5.142 RESID 71 (M): CB 29.047 29.047 31.728 -2.681 RESID 71 (M): H 8.069 8.069 8.250 -0.181 RESID 72 (N): N 116.196 116.196 122.528 -6.332 RESID 72 (N): HA 4.281 4.281 4.870 -0.589 RESID 72 (N): C 173.812 173.812 175.156 -1.344 RESID 72 (N): CA 53.826 53.826 53.296 0.530 RESID 72 (N): CB 35.885 35.885 41.464 -5.579 RESID 72 (N): H 7.442 7.442 8.143 -0.701 RESID 73 (G): N 116.956 116.956 107.560 9.396 RESID 73 (G): C 171.629 171.629 173.607 -1.978 RESID 73 (G): CA 43.091 43.091 46.191 -3.100 RESID 73 (G): H 8.884 8.884 8.718 0.166 RESID 74 (K): N 120.829 120.829 116.046 4.783 RESID 74 (K): HA 4.240 4.240 4.632 -0.392 RESID 74 (K): C 172.132 172.132 175.269 -3.137 RESID 74 (K): CA 52.333 52.333 54.168 -1.835 RESID 74 (K): CB 30.131 30.131 35.189 -5.058 RESID 74 (K): H 7.797 7.797 7.704 0.093 RESID 75 (S): N 112.883 112.883 115.632 -2.749 RESID 75 (S): HA 4.940 4.940 5.295 -0.355 RESID 75 (S): C 171.838 171.838 174.586 -2.748 RESID 75 (S): CA 54.722 54.722 58.027 -3.305 RESID 75 (S): CB 61.242 61.242 64.077 -2.835 RESID 75 (S): H 8.037 8.037 8.340 -0.303 RESID 76 (L): N 127.669 127.669 126.381 1.288 RESID 76 (L): HA 4.436 4.436 4.615 -0.179 RESID 76 (L): C 173.849 173.849 175.998 -2.149 RESID 76 (L): CA 51.775 51.775 55.078 -3.303 RESID 76 (L): CB 41.886 41.886 43.873 -1.987 RESID 76 (L): H 8.988 8.988 8.897 0.091 RESID 77 (D): N 129.054 129.054 124.019 5.035 RESID 77 (D): HA 4.174 4.174 4.295 -0.121 RESID 77 (D): C 173.415 173.415 176.465 -3.050 RESID 77 (D): CA 52.876 52.876 55.541 -2.665 RESID 77 (D): CB 36.413 36.413 39.943 -3.530 RESID 77 (D): H 9.523 9.523 9.097 0.426 RESID 78 (G): N 101.915 101.915 102.462 -0.547 RESID 78 (G): C 170.989 170.989 174.029 -3.040 RESID 78 (G): CA 42.769 42.769 44.771 -2.002 RESID 78 (G): H 8.396 8.396 8.237 0.159 RESID 79 (K): N 119.791 119.791 120.600 -0.809 RESID 79 (K): HA 4.546 4.546 4.753 -0.207 RESID 79 (K): C 171.513 171.513 174.880 -3.367 RESID 79 (K): CA 50.277 50.277 54.073 -3.796 RESID 79 (K): CB 31.955 31.955 34.459 -2.504 RESID 79 (K): H 7.269 7.269 8.000 -0.731 RESID 80 (A): N 125.002 125.002 124.897 0.105 RESID 80 (A): HA 4.365 4.365 5.197 -0.832 RESID 80 (A): C 175.007 175.007 177.587 -2.580 RESID 80 (A): CA 48.381 48.381 50.492 -2.111 RESID 80 (A): CB 15.215 15.215 19.011 -3.796 RESID 80 (A): H 8.235 8.235 8.527 -0.292 RESID 81 (I): N 119.947 119.947 120.189 -0.242 RESID 81 (I): HA 4.614 4.614 4.778 -0.164 RESID 81 (I): C 172.389 172.389 175.066 -2.677 RESID 81 (I): CA 57.921 57.921 61.253 -3.332 RESID 81 (I): CB 37.547 37.547 39.452 -1.905 RESID 81 (I): H 8.204 8.204 8.774 -0.570 RESID 82 (K): N 123.700 123.700 120.423 3.277 RESID 82 (K): HA 4.846 4.846 5.039 -0.193 RESID 82 (K): C 172.571 172.571 175.399 -2.828 RESID 82 (K): CA 51.341 51.341 54.191 -2.850 RESID 82 (K): CB 31.948 31.948 36.470 -4.522 RESID 82 (K): H 8.460 8.460 8.590 -0.130 RESID 83 (V): N 123.707 123.707 124.357 -0.650 RESID 83 (V): HA 5.068 5.068 5.113 -0.045 RESID 83 (V): C 171.831 171.831 174.799 -2.968 RESID 83 (V): CA 57.954 57.954 60.885 -2.931 RESID 83 (V): CB 31.979 31.979 33.831 -1.852 RESID 83 (V): H 8.653 8.653 9.472 -0.819 RESID 84 (E): N 123.150 123.150 125.112 -1.962 RESID 84 (E): HA 4.684 4.684 4.785 -0.101 RESID 84 (E): C 172.141 172.141 174.928 -2.787 RESID 84 (E): CA 51.305 51.305 53.605 -2.300 RESID 84 (E): CB 31.690 31.690 33.461 -1.771 RESID 84 (E): H 8.977 8.977 9.154 -0.177 RESID 85 (Q): N 121.740 121.740 119.230 2.510 RESID 85 (Q): HA 4.249 4.249 4.657 -0.408 RESID 85 (Q): C 173.263 173.263 176.415 -3.152 RESID 85 (Q): CA 54.257 54.257 54.910 -0.653 RESID 85 (Q): CB 26.519 26.519 30.709 -4.190 RESID 85 (Q): H 8.835 8.835 8.629 0.206 RESID 86 (A): N 127.885 127.885 130.270 -2.385 RESID 86 (A): HA 4.434 4.434 4.379 0.055 RESID 86 (A): C 174.487 174.487 176.975 -2.488 RESID 86 (A): CA 50.016 50.016 52.905 -2.889 RESID 86 (A): CB 16.340 16.340 17.856 -1.516 RESID 86 (A): H 8.608 8.608 9.018 -0.410 RESID 87 (T): N 113.372 113.372 113.736 -0.364 RESID 87 (T): HA 4.339 4.339 4.650 -0.311 RESID 87 (T): C 171.331 171.331 172.567 -1.236 RESID 87 (T): CA 58.219 58.219 61.304 -3.085 RESID 87 (T): CB 67.397 67.397 70.696 -3.299 RESID 87 (T): H 8.271 8.271 7.773 0.498 RESID 88 (K): N 123.502 123.502 121.285 2.217 RESID 88 (K): HA 4.473 4.473 4.837 -0.364 RESID 88 (K): CA 51.611 51.611 53.346 -1.735 RESID 88 (K): CB 29.867 29.867 32.349 -2.482 RESID 88 (K): H 8.203 8.203 8.435 -0.232 RESID 89 (P): HA 4.194 4.194 4.493 -0.299 RESID 89 (P): C 173.726 173.726 175.988 -2.262 RESID 89 (P): CA 60.070 60.070 63.729 -3.659 RESID 89 (P): CB 29.315 29.315 32.108 -2.793 RESID 90 (S): N 115.260 115.260 113.628 1.632 RESID 90 (S): HA 4.229 4.229 4.675 -0.446 RESID 90 (S): C 171.123 171.123 172.114 -0.991 RESID 90 (S): CA 55.017 55.017 57.451 -2.434 RESID 90 (S): CB 60.977 60.977 64.922 -3.945 RESID 90 (S): H 7.991 7.991 7.639 0.352 RESID 91 (F): N 121.128 121.128 119.659 1.469 RESID 91 (F): HA 4.527 4.527 4.598 -0.071 RESID 91 (F): C 171.798 171.798 174.417 -2.619 RESID 91 (F): CA 54.467 54.467 58.130 -3.663 RESID 91 (F): CB 37.008 37.008 40.871 -3.863 RESID 91 (F): H 8.004 8.004 8.428 -0.424 N HA C CA CB H RESID 3 (M): 1.798 -0.211 -3.155 -2.776 -2.242 0.449 RESID 4 (V): -0.934 -0.204 -2.197 -3.681 -2.747 -0.296 RESID 5 (E): 0.957 -0.269 -2.351 -2.985 -0.358 -0.003 RESID 6 (A): -2.817 -0.271 -2.361 -1.833 -4.436 0.450 RESID 7 (D): -2.031 -0.189 -2.195 -2.542 -1.547 -0.180 RESID 8 (R): 0.370 -0.537 ----- -0.054 -3.710 0.728 RESID 9 (P): ----- -0.138 -2.166 -2.189 -0.682 ----- RESID 10 (G): -2.223 ----- -4.854 -3.348 ----- 0.511 RESID 11 (K): 2.597 0.202 -3.879 -3.715 -1.161 -0.151 RESID 12 (L): 3.673 0.186 -2.807 -2.375 -3.409 0.476 RESID 13 (F): 2.231 -0.100 -3.031 -3.562 -3.750 0.783 RESID 14 (I): 1.961 -0.628 -3.863 -3.750 -5.346 -0.698 RESID 15 (G): 0.772 ----- -3.228 -3.149 ----- 0.259 RESID 16 (G): -0.558 ----- -2.487 -2.708 ----- -0.306 RESID 17 (L): -3.213 -0.359 -0.737 -3.189 -2.363 -0.360 RESID 18 (N): 3.252 -0.250 -0.136 -3.256 -4.205 0.885 RESID 19 (T): 13.736 -1.040 -2.877 -0.466 -4.006 0.475 RESID 20 (E): -3.550 -0.420 -0.968 -1.944 -2.727 0.437 RESID 21 (T): 1.532 -0.532 -1.619 -0.555 -4.438 -0.462 RESID 22 (N): 2.601 -0.185 -4.089 -4.425 -4.836 -0.436 RESID 23 (E): -4.855 -0.335 ----- -2.409 -3.366 1.212 RESID 24 (K): 1.905 -0.236 -1.433 -3.061 -2.477 -0.425 RESID 25 (A): 0.936 0.019 -1.666 -2.493 -2.684 0.296 RESID 26 (L): -3.005 0.022 -2.699 -2.810 -0.933 -0.395 RESID 27 (E): 0.711 -0.353 -2.860 -2.591 -2.206 0.137 RESID 28 (A): -0.690 -0.159 -2.036 -2.952 -2.992 0.203 RESID 29 (V): -3.122 0.272 -2.519 -4.172 -1.953 0.295 RESID 30 (F): 1.195 -0.402 -3.465 0.602 -4.275 0.458 RESID 31 (G): -0.268 ----- -2.874 -3.224 ----- 0.087 RESID 32 (K): -1.566 -0.210 -0.982 -2.814 -1.609 -0.958 RESID 33 (Y): -1.820 -0.458 -3.338 -1.062 -4.875 -0.247 RESID 34 (G): -4.103 ----- -4.418 -3.997 ----- -0.578 RESID 35 (R): -4.830 -0.626 0.009 -1.363 -5.134 -0.822 RESID 36 (I): 3.178 -0.792 -2.627 -3.997 -2.443 -0.019 RESID 37 (V): 3.871 -0.366 -2.772 -2.725 -3.318 -0.044 RESID 38 (E): -1.900 -0.243 -3.353 -1.954 -3.313 -0.500 RESID 39 (V): 3.673 -0.058 -3.701 -1.773 -3.377 0.219 RESID 40 (L): 0.652 0.041 -2.746 -3.412 -3.366 0.110 RESID 41 (L): 2.009 -0.169 -2.381 -2.576 -2.414 0.640 RESID 42 (M): 1.597 0.103 -2.784 -1.862 -2.605 0.001 RESID 43 (K): -2.978 -0.041 -2.900 -3.987 -1.134 -0.005 RESID 44 (D): 0.531 -0.088 -1.723 -3.146 -2.401 -0.081 RESID 45 (R): 8.159 -0.489 -2.252 -1.158 -2.562 0.203 RESID 46 (E): -3.769 -0.052 -1.183 -2.296 -2.438 0.330 RESID 47 (T): -4.748 -0.172 -0.350 -2.941 -0.604 0.309 RESID 48 (N): -1.267 0.024 -3.081 -2.640 -2.659 -0.430 RESID 49 (K): -0.178 0.032 -3.319 -4.244 -2.001 -0.363 RESID 50 (S): -1.850 -0.399 -2.482 -3.722 -2.177 0.262 RESID 51 (R): 0.023 -0.035 -2.793 -3.823 -1.936 0.205 RESID 52 (G): 0.703 ----- -4.807 -2.076 ----- 0.456 RESID 53 (F): -3.684 0.292 -2.560 -3.223 -1.678 -0.655 RESID 54 (A): -0.814 0.611 -3.053 -4.350 0.503 0.502 RESID 55 (F): -5.367 0.926 0.656 -3.592 -3.036 0.333 RESID 56 (V): 3.011 0.131 -1.947 -1.043 -2.610 0.398 RESID 57 (T): 4.368 0.279 -1.801 -2.735 -3.538 0.662 RESID 58 (F): 2.239 -0.049 -4.572 -2.365 -1.722 0.139 RESID 59 (E): -1.100 -0.266 -2.475 -3.055 -2.378 -0.868 RESID 60 (S): 0.960 0.259 ----- -5.704 -4.058 1.390 RESID 61 (P): ----- -0.372 ----- -2.384 -2.675 ----- RESID 62 (A): 2.759 -0.205 -1.220 -1.185 -2.752 -0.223 RESID 63 (D): 0.414 -0.310 -2.305 -2.264 -3.714 -0.724 RESID 64 (A): -2.041 -1.031 -1.307 -2.250 -3.159 -0.594 RESID 65 (K): 2.292 -0.529 -0.125 -1.076 -3.318 -0.200 RESID 66 (D): 0.865 -0.525 -3.013 -1.679 -4.112 -0.385 RESID 67 (A): -0.516 -1.515 -1.444 -3.244 -0.882 -0.294 RESID 68 (A): 2.196 -0.648 -1.443 -0.627 -3.770 -0.094 RESID 69 (R): -3.096 -0.226 -1.920 -2.445 -3.207 -0.041 RESID 70 (D): -2.662 -0.003 -2.717 -2.968 -1.502 -0.136 RESID 71 (M): -8.959 0.342 0.914 -5.142 -2.681 -0.181 RESID 72 (N): -6.332 -0.589 -1.344 0.530 -5.579 -0.701 RESID 73 (G): 9.396 ----- -1.978 -3.100 ----- 0.166 RESID 74 (K): 4.783 -0.392 -3.137 -1.835 -5.058 0.093 RESID 75 (S): -2.749 -0.355 -2.748 -3.305 -2.835 -0.303 RESID 76 (L): 1.288 -0.179 -2.149 -3.303 -1.987 0.091 RESID 77 (D): 5.035 -0.121 -3.050 -2.665 -3.530 0.426 RESID 78 (G): -0.547 ----- -3.040 -2.002 ----- 0.159 RESID 79 (K): -0.809 -0.207 -3.367 -3.796 -2.504 -0.731 RESID 80 (A): 0.105 -0.832 -2.580 -2.111 -3.796 -0.292 RESID 81 (I): -0.242 -0.164 -2.677 -3.332 -1.905 -0.570 RESID 82 (K): 3.277 -0.193 -2.828 -2.850 -4.522 -0.130 RESID 83 (V): -0.650 -0.045 -2.968 -2.931 -1.852 -0.819 RESID 84 (E): -1.962 -0.101 -2.787 -2.300 -1.771 -0.177 RESID 85 (Q): 2.510 -0.408 -3.152 -0.653 -4.190 0.206 RESID 86 (A): -2.385 0.055 -2.488 -2.889 -1.516 -0.410 RESID 87 (T): -0.364 -0.311 -1.236 -3.085 -3.299 0.498 RESID 88 (K): 2.217 -0.364 ----- -1.735 -2.482 -0.232 RESID 89 (P): ----- -0.299 -2.262 -3.659 -2.793 ----- RESID 90 (S): 1.632 -0.446 -0.991 -2.434 -3.945 0.352 RESID 91 (F): 1.469 -0.071 -2.619 -3.663 -3.863 -0.424 DATA CS_STAT_INFO N RMS: 3.355 ppm Count: 86 Average Difference: -0.173 +/- 3.370 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 82 Average Difference: 0.216 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 2.628 ppm Count: 85 Average Difference: 2.385 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 2.886 ppm Count: 90 Average Difference: 2.655 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 3.082 ppm Count: 82 Average Difference: 2.832 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 86 Average Difference: 0.008 +/- 0.474 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.337 0.259 RESID 2 (H): C 171.930 171.930 173.933 -2.003 RESID 2 (H): CA 52.879 52.879 56.374 -3.495 RESID 2 (H): CB 27.693 27.693 28.463 -0.770 RESID 3 (M): N 122.778 122.778 120.240 2.538 RESID 3 (M): HA 4.365 4.365 4.819 -0.454 RESID 3 (M): C 173.051 173.051 174.639 -1.588 RESID 3 (M): CA 52.457 52.457 54.511 -2.054 RESID 3 (M): CB 30.267 30.267 35.544 -5.277 RESID 3 (M): H 8.407 8.407 8.153 0.254 RESID 4 (V): N 121.985 121.985 121.466 0.519 RESID 4 (V): HA 3.992 3.992 4.455 -0.463 RESID 4 (V): C 173.161 173.161 174.949 -1.788 RESID 4 (V): CA 59.189 59.189 62.529 -3.340 RESID 4 (V): CB 30.313 30.313 32.284 -1.971 RESID 4 (V): H 8.170 8.170 8.422 -0.252 RESID 5 (E): N 124.990 124.990 120.352 4.638 RESID 5 (E): HA 4.162 4.162 5.003 -0.841 RESID 5 (E): C 173.208 173.208 175.312 -2.104 RESID 5 (E): CA 53.271 53.271 55.757 -2.486 RESID 5 (E): CB 27.861 27.861 31.120 -3.259 RESID 5 (E): H 8.469 8.469 8.322 0.147 RESID 6 (A): N 124.750 124.750 124.052 0.698 RESID 6 (A): HA 4.135 4.135 4.470 -0.335 RESID 6 (A): C 174.516 174.516 175.822 -1.306 RESID 6 (A): CA 49.571 49.571 51.836 -2.265 RESID 6 (A): CB 16.604 16.604 20.928 -4.324 RESID 6 (A): H 8.229 8.229 7.624 0.605 RESID 7 (D): N 119.477 119.477 122.746 -3.269 RESID 7 (D): HA 4.430 4.430 4.754 -0.324 RESID 7 (D): C 173.005 173.005 175.043 -2.038 RESID 7 (D): CA 51.032 51.032 53.962 -2.930 RESID 7 (D): CB 38.658 38.658 41.427 -2.769 RESID 7 (D): H 8.172 8.172 8.646 -0.474 RESID 8 (R): N 121.454 121.454 121.416 0.038 RESID 8 (R): HA 4.103 4.103 4.397 -0.294 RESID 8 (R): CA 54.708 54.708 56.474 -1.766 RESID 8 (R): CB 27.813 27.813 28.426 -0.613 RESID 8 (R): H 8.168 8.168 8.426 -0.258 RESID 9 (P): HA 4.413 4.413 4.534 -0.121 RESID 9 (P): C 174.662 174.662 177.003 -2.341 RESID 9 (P): CA 60.806 60.806 62.851 -2.045 RESID 9 (P): CB 29.471 29.471 31.770 -2.299 RESID 10 (G): N 108.287 108.287 108.910 -0.623 RESID 10 (G): C 169.715 169.715 174.376 -4.661 RESID 10 (G): CA 42.529 42.529 45.888 -3.359 RESID 10 (G): H 8.769 8.769 8.289 0.480 RESID 11 (K): N 122.177 122.177 119.985 2.192 RESID 11 (K): HA 4.864 4.864 4.705 0.159 RESID 11 (K): C 172.419 172.419 176.208 -3.789 RESID 11 (K): CA 53.417 53.417 56.501 -3.084 RESID 11 (K): CB 32.058 32.058 33.074 -1.016 RESID 11 (K): H 7.753 7.753 7.798 -0.045 RESID 12 (L): N 127.116 127.116 124.678 2.438 RESID 12 (L): HA 4.939 4.939 4.701 0.238 RESID 12 (L): C 173.185 173.185 177.002 -3.817 RESID 12 (L): CA 50.301 50.301 54.397 -4.096 RESID 12 (L): CB 42.075 42.075 43.339 -1.264 RESID 12 (L): H 9.465 9.465 8.086 1.379 RESID 13 (F): N 122.922 122.922 121.380 1.542 RESID 13 (F): HA 4.712 4.712 4.911 -0.199 RESID 13 (F): C 170.330 170.330 173.324 -2.994 RESID 13 (F): CA 54.041 54.041 57.340 -3.299 RESID 13 (F): CB 38.520 38.520 42.629 -4.109 RESID 13 (F): H 9.213 9.213 8.959 0.254 RESID 14 (I): N 128.128 128.128 127.376 0.752 RESID 14 (I): HA 4.815 4.815 5.211 -0.396 RESID 14 (I): C 171.441 171.441 174.691 -3.250 RESID 14 (I): CA 55.411 55.411 59.173 -3.762 RESID 14 (I): CB 36.448 36.448 40.861 -4.413 RESID 14 (I): H 8.304 8.304 8.365 -0.061 RESID 15 (G): N 110.945 110.945 112.247 -1.302 RESID 15 (G): C 170.863 170.863 173.865 -3.002 RESID 15 (G): CA 40.913 40.913 43.590 -2.677 RESID 15 (G): H 8.965 8.965 8.636 0.329 RESID 16 (G): N 107.025 107.025 107.722 -0.697 RESID 16 (G): C 172.134 172.134 174.288 -2.154 RESID 16 (G): CA 42.862 42.862 45.066 -2.204 RESID 16 (G): H 7.865 7.865 8.642 -0.777 RESID 17 (L): N 115.104 115.104 119.799 -4.695 RESID 17 (L): HA 3.912 3.912 4.164 -0.252 RESID 17 (L): C 176.024 176.024 176.732 -0.708 RESID 17 (L): CA 51.583 51.583 55.134 -3.551 RESID 17 (L): CB 40.169 40.169 41.666 -1.497 RESID 17 (L): H 7.521 7.521 7.445 0.076 RESID 18 (N): N 120.666 120.666 116.364 4.302 RESID 18 (N): HA 4.386 4.386 4.802 -0.416 RESID 18 (N): C 176.199 176.199 175.987 0.212 RESID 18 (N): CA 50.302 50.302 52.815 -2.513 RESID 18 (N): CB 35.692 35.692 40.327 -4.635 RESID 18 (N): H 9.528 9.528 8.369 1.159 RESID 19 (T): N 123.230 123.230 112.120 11.110 RESID 19 (T): HA 3.699 3.699 4.314 -0.615 RESID 19 (T): C 172.195 172.195 174.453 -2.258 RESID 19 (T): CA 62.512 62.512 63.451 -0.939 RESID 19 (T): CB 65.438 65.438 69.093 -3.655 RESID 19 (T): H 8.809 8.809 8.545 0.264 RESID 20 (E): N 118.055 118.055 120.113 -2.058 RESID 20 (E): HA 4.176 4.176 4.558 -0.382 RESID 20 (E): C 174.826 174.826 175.732 -0.906 RESID 20 (E): CA 53.181 53.181 55.529 -2.348 RESID 20 (E): CB 27.076 27.076 30.353 -3.277 RESID 20 (E): H 8.703 8.703 8.289 0.414 RESID 21 (T): N 119.209 119.209 116.001 3.208 RESID 21 (T): HA 3.930 3.930 4.460 -0.530 RESID 21 (T): C 171.688 171.688 172.728 -1.040 RESID 21 (T): CA 61.882 61.882 62.349 -0.467 RESID 21 (T): CB 65.397 65.397 70.008 -4.611 RESID 21 (T): H 7.514 7.514 7.764 -0.250 RESID 22 (N): N 126.624 126.624 118.285 8.339 RESID 22 (N): HA 4.769 4.769 4.899 -0.130 RESID 22 (N): C 172.032 172.032 175.633 -3.601 RESID 22 (N): CA 47.706 47.706 52.331 -4.625 RESID 22 (N): CB 37.373 37.373 41.805 -4.432 RESID 22 (N): H 8.031 8.031 8.289 -0.258 RESID 23 (E): N 118.056 118.056 121.537 -3.481 RESID 23 (E): HA 3.567 3.567 3.869 -0.302 RESID 23 (E): CA 58.784 58.784 60.537 -1.753 RESID 23 (E): CB 25.862 25.862 29.623 -3.761 RESID 23 (E): H 10.151 10.151 8.856 1.295 RESID 24 (K): N 118.897 118.897 117.563 1.334 RESID 24 (K): HA 4.005 4.005 4.288 -0.283 RESID 24 (K): C 176.843 176.843 177.876 -1.033 RESID 24 (K): CA 55.731 55.731 58.728 -2.997 RESID 24 (K): CB 29.371 29.371 31.693 -2.322 RESID 24 (K): H 7.839 7.839 8.313 -0.474 RESID 25 (A): N 123.210 123.210 121.212 1.998 RESID 25 (A): HA 4.169 4.169 4.237 -0.068 RESID 25 (A): C 178.048 178.048 180.035 -1.987 RESID 25 (A): CA 51.868 51.868 54.149 -2.281 RESID 25 (A): CB 16.139 16.139 18.366 -2.227 RESID 25 (A): H 7.827 7.827 7.183 0.644 RESID 26 (L): N 116.466 116.466 119.930 -3.464 RESID 26 (L): HA 4.024 4.024 3.928 0.096 RESID 26 (L): C 176.375 176.375 178.708 -2.333 RESID 26 (L): CA 54.958 54.958 57.599 -2.641 RESID 26 (L): CB 39.701 39.701 41.706 -2.005 RESID 26 (L): H 7.652 7.652 7.971 -0.319 RESID 27 (E): N 119.789 119.789 119.036 0.753 RESID 27 (E): HA 3.591 3.591 3.901 -0.310 RESID 27 (E): C 176.206 176.206 178.550 -2.344 RESID 27 (E): CA 57.072 57.072 59.703 -2.631 RESID 27 (E): CB 27.067 27.067 29.239 -2.172 RESID 27 (E): H 8.480 8.480 7.959 0.521 RESID 28 (A): N 120.599 120.599 119.442 1.157 RESID 28 (A): HA 4.039 4.039 4.266 -0.227 RESID 28 (A): C 177.506 177.506 178.687 -1.181 RESID 28 (A): CA 51.907 51.907 53.809 -1.902 RESID 28 (A): CB 15.407 15.407 18.398 -2.991 RESID 28 (A): H 7.837 7.837 7.683 0.154 RESID 29 (V): N 115.536 115.536 118.925 -3.389 RESID 29 (V): HA 3.826 3.826 3.675 0.151 RESID 29 (V): C 174.998 174.998 177.226 -2.228 RESID 29 (V): CA 61.999 61.999 65.715 -3.716 RESID 29 (V): CB 29.878 29.878 31.998 -2.120 RESID 29 (V): H 7.626 7.626 7.418 0.208 RESID 30 (F): N 115.465 115.465 116.135 -0.670 RESID 30 (F): HA 4.482 4.482 4.395 0.087 RESID 30 (F): C 174.725 174.725 177.895 -3.170 RESID 30 (F): CA 59.628 59.628 58.928 0.700 RESID 30 (F): CB 35.394 35.394 39.687 -4.293 RESID 30 (F): H 8.514 8.514 7.954 0.560 RESID 31 (G): N 108.299 108.299 109.454 -1.155 RESID 31 (G): C 172.455 172.455 175.114 -2.659 RESID 31 (G): CA 43.505 43.505 47.743 -4.238 RESID 31 (G): H 8.294 8.294 8.812 -0.518 RESID 32 (K): N 117.309 117.309 120.464 -3.155 RESID 32 (K): HA 3.926 3.926 4.176 -0.250 RESID 32 (K): C 174.779 174.779 177.756 -2.977 RESID 32 (K): CA 54.700 54.700 58.389 -3.689 RESID 32 (K): CB 28.935 28.935 31.377 -2.442 RESID 32 (K): H 6.846 6.846 8.614 -1.768 RESID 33 (Y): N 115.635 115.635 118.636 -3.001 RESID 33 (Y): HA 4.117 4.117 4.573 -0.456 RESID 33 (Y): C 171.935 171.935 175.656 -3.721 RESID 33 (Y): CA 56.609 56.609 59.333 -2.724 RESID 33 (Y): CB 35.735 35.735 39.845 -4.110 RESID 33 (Y): H 7.593 7.593 8.085 -0.492 RESID 34 (G): N 104.503 104.503 104.728 -0.225 RESID 34 (G): C 168.962 168.962 173.605 -4.643 RESID 34 (G): CA 41.563 41.563 45.215 -3.652 RESID 34 (G): H 7.253 7.253 7.894 -0.641 RESID 35 (R): N 116.679 116.679 118.053 -1.374 RESID 35 (R): HA 4.115 4.115 3.960 0.155 RESID 35 (R): C 174.272 174.272 174.078 0.194 RESID 35 (R): CA 54.785 54.785 57.406 -2.621 RESID 35 (R): CB 27.958 27.958 30.430 -2.472 RESID 35 (R): H 8.196 8.196 8.157 0.039 RESID 36 (I): N 128.885 128.885 119.550 9.335 RESID 36 (I): HA 3.827 3.827 4.419 -0.592 RESID 36 (I): C 173.725 173.725 175.549 -1.824 RESID 36 (I): CA 57.740 57.740 60.110 -2.370 RESID 36 (I): CB 37.006 37.006 40.380 -3.374 RESID 36 (I): H 8.760 8.760 8.191 0.569 RESID 37 (V): N 122.612 122.612 120.796 1.816 RESID 37 (V): HA 4.083 4.083 4.384 -0.301 RESID 37 (V): C 172.917 172.917 175.670 -2.753 RESID 37 (V): CA 59.346 59.346 61.580 -2.234 RESID 37 (V): CB 30.375 30.375 33.341 -2.966 RESID 37 (V): H 8.751 8.751 8.372 0.379 RESID 38 (E): N 118.683 118.683 120.069 -1.386 RESID 38 (E): HA 4.368 4.368 4.486 -0.118 RESID 38 (E): C 170.647 170.647 173.961 -3.314 RESID 38 (E): CA 53.636 53.636 56.585 -2.949 RESID 38 (E): CB 31.112 31.112 34.060 -2.948 RESID 38 (E): H 7.075 7.075 7.630 -0.555 RESID 39 (V): N 125.880 125.880 122.444 3.436 RESID 39 (V): HA 4.319 4.319 4.134 0.185 RESID 39 (V): C 170.693 170.693 174.464 -3.771 RESID 39 (V): CA 59.056 59.056 61.059 -2.003 RESID 39 (V): CB 31.077 31.077 33.700 -2.623 RESID 39 (V): H 8.509 8.509 8.370 0.139 RESID 40 (L): N 129.331 129.331 129.171 0.160 RESID 40 (L): HA 4.675 4.675 4.650 0.025 RESID 40 (L): C 171.627 171.627 174.525 -2.898 RESID 40 (L): CA 50.744 50.744 53.991 -3.247 RESID 40 (L): CB 42.066 42.066 44.336 -2.270 RESID 40 (L): H 8.928 8.928 8.429 0.499 RESID 41 (L): N 128.574 128.574 126.503 2.071 RESID 41 (L): HA 4.340 4.340 4.435 -0.095 RESID 41 (L): C 172.935 172.935 175.827 -2.892 RESID 41 (L): CA 50.876 50.876 54.752 -3.877 RESID 41 (L): CB 41.547 41.547 44.197 -2.650 RESID 41 (L): H 9.023 9.023 8.086 0.937 RESID 42 (M): N 125.617 125.617 121.286 4.331 RESID 42 (M): HA 4.357 4.357 4.590 -0.233 RESID 42 (M): C 172.606 172.606 174.692 -2.086 RESID 42 (M): CA 51.857 51.857 53.474 -1.617 RESID 42 (M): CB 27.700 27.700 33.290 -5.590 RESID 42 (M): H 7.988 7.988 8.448 -0.460 RESID 43 (K): N 121.956 121.956 122.040 -0.084 RESID 43 (K): HA 4.759 4.759 4.812 -0.053 RESID 43 (K): C 173.591 173.591 175.731 -2.140 RESID 43 (K): CA 51.608 51.608 54.838 -3.230 RESID 43 (K): CB 33.447 33.447 35.751 -2.304 RESID 43 (K): H 8.289 8.289 8.284 0.005 RESID 44 (D): N 123.608 123.608 122.659 0.949 RESID 44 (D): HA 4.471 4.471 4.581 -0.110 RESID 44 (D): C 174.790 174.790 177.345 -2.555 RESID 44 (D): CA 51.279 51.279 55.031 -3.752 RESID 44 (D): CB 40.177 40.177 42.541 -2.364 RESID 44 (D): H 8.693 8.693 8.905 -0.212 RESID 45 (R): N 126.884 126.884 122.261 4.623 RESID 45 (R): HA 3.976 3.976 4.178 -0.202 RESID 45 (R): C 174.578 174.578 177.471 -2.893 RESID 45 (R): CA 55.637 55.637 57.410 -1.773 RESID 45 (R): CB 27.544 27.544 30.363 -2.819 RESID 45 (R): H 8.875 8.875 8.631 0.244 RESID 46 (E): N 117.313 117.313 120.494 -3.181 RESID 46 (E): HA 4.182 4.182 4.207 -0.025 RESID 46 (E): C 175.625 175.625 177.258 -1.633 RESID 46 (E): CA 55.628 55.628 58.587 -2.959 RESID 46 (E): CB 27.597 27.597 30.176 -2.579 RESID 46 (E): H 8.561 8.561 8.438 0.123 RESID 47 (T): N 107.019 107.019 110.920 -3.901 RESID 47 (T): HA 4.277 4.277 4.381 -0.104 RESID 47 (T): C 173.242 173.242 173.502 -0.260 RESID 47 (T): CA 58.709 58.709 62.060 -3.352 RESID 47 (T): CB 67.971 67.971 68.642 -0.671 RESID 47 (T): H 8.053 8.053 7.736 0.317 RESID 48 (N): N 117.468 117.468 117.797 -0.329 RESID 48 (N): HA 4.335 4.335 4.229 0.106 RESID 48 (N): C 171.106 171.106 174.217 -3.111 RESID 48 (N): CA 52.130 52.130 54.640 -2.510 RESID 48 (N): CB 35.645 35.645 38.295 -2.650 RESID 48 (N): H 8.230 8.230 8.599 -0.369 RESID 49 (K): N 117.523 117.523 119.183 -1.660 RESID 49 (K): HA 4.296 4.296 4.046 0.250 RESID 49 (K): C 173.910 173.910 176.919 -3.009 RESID 49 (K): CA 52.763 52.763 57.130 -4.367 RESID 49 (K): CB 31.039 31.039 33.263 -2.224 RESID 49 (K): H 7.517 7.517 7.876 -0.359 RESID 50 (S): N 115.960 115.960 116.922 -0.962 RESID 50 (S): HA 4.197 4.197 4.799 -0.602 RESID 50 (S): C 173.417 173.417 174.725 -1.308 RESID 50 (S): CA 55.614 55.614 58.243 -2.629 RESID 50 (S): CB 61.524 61.524 63.960 -2.436 RESID 50 (S): H 8.705 8.705 8.144 0.561 RESID 51 (R): N 124.058 124.058 120.741 3.317 RESID 51 (R): HA 4.308 4.308 4.739 -0.431 RESID 51 (R): C 174.657 174.657 176.852 -2.195 RESID 51 (R): CA 53.393 53.393 54.191 -0.798 RESID 51 (R): CB 28.779 28.779 32.002 -3.223 RESID 51 (R): H 9.023 9.023 8.502 0.521 RESID 52 (G): N 106.703 106.703 110.054 -3.351 RESID 52 (G): C 168.863 168.863 173.293 -4.430 RESID 52 (G): CA 42.919 42.919 44.915 -1.996 RESID 52 (G): H 9.129 9.129 9.018 0.111 RESID 53 (F): N 112.307 112.307 116.312 -4.005 RESID 53 (F): HA 5.243 5.243 5.436 -0.193 RESID 53 (F): C 169.552 169.552 172.460 -2.908 RESID 53 (F): CA 52.095 52.095 55.021 -2.926 RESID 53 (F): CB 38.914 38.914 41.060 -2.146 RESID 53 (F): H 6.845 6.845 7.723 -0.878 RESID 54 (A): N 120.987 120.987 121.784 -0.797 RESID 54 (A): HA 4.894 4.894 4.511 0.383 RESID 54 (A): C 171.062 171.062 174.125 -3.063 RESID 54 (A): CA 47.049 47.049 51.205 -4.156 RESID 54 (A): CB 22.826 22.826 22.539 0.287 RESID 54 (A): H 8.970 8.970 8.597 0.373 RESID 55 (F): N 114.157 114.157 119.019 -4.862 RESID 55 (F): HA 5.768 5.768 4.894 0.874 RESID 55 (F): C 173.605 173.605 172.938 0.667 RESID 55 (F): CA 53.080 53.080 56.277 -3.197 RESID 55 (F): CB 40.029 40.029 43.432 -3.403 RESID 55 (F): H 8.837 8.837 8.778 0.059 RESID 56 (V): N 123.812 123.812 123.954 -0.142 RESID 56 (V): HA 4.474 4.474 3.777 0.697 RESID 56 (V): C 171.401 171.401 173.738 -2.337 RESID 56 (V): CA 57.848 57.848 60.788 -2.940 RESID 56 (V): CB 32.527 32.527 35.745 -3.218 RESID 56 (V): H 8.558 8.558 8.135 0.423 RESID 57 (T): N 123.000 123.000 120.729 2.271 RESID 57 (T): HA 4.974 4.974 4.528 0.446 RESID 57 (T): C 171.340 171.340 173.422 -2.082 RESID 57 (T): CA 58.659 58.659 60.768 -2.109 RESID 57 (T): CB 66.662 66.662 70.345 -3.683 RESID 57 (T): H 8.808 8.808 7.666 1.142 RESID 58 (F): N 128.385 128.385 125.404 2.981 RESID 58 (F): HA 4.683 4.683 4.685 -0.002 RESID 58 (F): C 172.367 172.367 176.504 -4.137 RESID 58 (F): CA 55.449 55.449 57.762 -2.313 RESID 58 (F): CB 37.909 37.909 39.708 -1.799 RESID 58 (F): H 8.835 8.835 8.583 0.252 RESID 59 (E): N 121.627 121.627 121.500 0.127 RESID 59 (E): HA 3.766 3.766 4.113 -0.347 RESID 59 (E): C 173.666 173.666 176.532 -2.866 RESID 59 (E): CA 56.293 56.293 58.059 -1.766 RESID 59 (E): CB 27.787 27.787 30.320 -2.533 RESID 59 (E): H 8.067 8.067 9.042 -0.975 RESID 60 (S): N 112.302 112.302 112.824 -0.522 RESID 60 (S): HA 5.163 5.163 4.949 0.214 RESID 60 (S): CA 50.137 50.137 55.673 -5.536 RESID 60 (S): CB 61.350 61.350 64.601 -3.251 RESID 60 (S): H 9.333 9.333 8.067 1.266 RESID 61 (P): HA 3.998 3.998 4.522 -0.524 RESID 61 (P): CA 61.850 61.850 64.980 -3.130 RESID 61 (P): CB 29.391 29.391 32.173 -2.782 RESID 62 (A): N 121.088 121.088 118.740 2.348 RESID 62 (A): HA 3.932 3.932 4.170 -0.238 RESID 62 (A): C 176.826 176.826 179.097 -2.271 RESID 62 (A): CA 52.266 52.266 54.087 -1.821 RESID 62 (A): CB 15.618 15.618 18.372 -2.754 RESID 62 (A): H 7.821 7.821 8.379 -0.558 RESID 63 (D): N 120.099 120.099 119.539 0.560 RESID 63 (D): HA 4.092 4.092 4.387 -0.295 RESID 63 (D): C 174.505 174.505 177.356 -2.851 RESID 63 (D): CA 53.809 53.809 57.258 -3.449 RESID 63 (D): CB 37.374 37.374 41.045 -3.671 RESID 63 (D): H 6.960 6.960 7.685 -0.725 RESID 64 (A): N 119.533 119.533 122.247 -2.714 RESID 64 (A): HA 3.141 3.141 3.228 -0.087 RESID 64 (A): C 176.037 176.037 178.982 -2.945 RESID 64 (A): CA 51.399 51.399 54.648 -3.249 RESID 64 (A): CB 15.565 15.565 18.645 -3.080 RESID 64 (A): H 6.771 6.771 7.443 -0.672 RESID 65 (K): N 117.395 117.395 117.120 0.275 RESID 65 (K): HA 3.727 3.727 4.156 -0.429 RESID 65 (K): C 176.716 176.716 178.000 -1.284 RESID 65 (K): CA 56.684 56.684 58.782 -2.098 RESID 65 (K): CB 29.183 29.183 31.881 -2.698 RESID 65 (K): H 7.478 7.478 7.591 -0.113 RESID 66 (D): N 120.839 120.839 119.463 1.376 RESID 66 (D): HA 4.183 4.183 4.479 -0.296 RESID 66 (D): C 175.111 175.111 177.771 -2.660 RESID 66 (D): CA 54.430 54.430 57.237 -2.807 RESID 66 (D): CB 37.720 37.720 40.693 -2.973 RESID 66 (D): H 7.403 7.403 7.510 -0.107 RESID 67 (A): N 122.056 122.056 121.557 0.499 RESID 67 (A): HA 2.160 2.160 4.434 -2.274 RESID 67 (A): C 176.448 176.448 179.580 -3.132 RESID 67 (A): CA 51.299 51.299 54.966 -3.667 RESID 67 (A): CB 17.253 17.253 18.048 -0.795 RESID 67 (A): H 7.737 7.737 7.330 0.407 RESID 68 (A): N 118.624 118.624 117.699 0.925 RESID 68 (A): HA 3.699 3.699 4.290 -0.591 RESID 68 (A): C 176.619 176.619 178.340 -1.721 RESID 68 (A): CA 52.280 52.280 53.732 -1.452 RESID 68 (A): CB 14.849 14.849 18.708 -3.859 RESID 68 (A): H 8.108 8.108 7.583 0.525 RESID 69 (R): N 116.265 116.265 117.754 -1.489 RESID 69 (R): HA 3.932 3.932 4.368 -0.436 RESID 69 (R): C 175.857 175.857 177.695 -1.838 RESID 69 (R): CA 55.734 55.734 57.158 -1.424 RESID 69 (R): CB 27.249 27.249 30.786 -3.537 RESID 69 (R): H 7.599 7.599 7.633 -0.034 RESID 70 (D): N 116.202 116.202 118.750 -2.548 RESID 70 (D): HA 4.555 4.555 4.486 0.069 RESID 70 (D): C 174.867 174.867 176.539 -1.672 RESID 70 (D): CA 53.314 53.314 56.362 -3.048 RESID 70 (D): CB 39.839 39.839 41.531 -1.692 RESID 70 (D): H 7.657 7.657 7.964 -0.307 RESID 71 (M): N 111.561 111.561 117.871 -6.310 RESID 71 (M): HA 4.742 4.742 4.559 0.183 RESID 71 (M): C 175.174 175.174 174.534 0.640 RESID 71 (M): CA 50.378 50.378 55.016 -4.638 RESID 71 (M): CB 29.047 29.047 34.678 -5.630 RESID 71 (M): H 8.069 8.069 7.623 0.446 RESID 72 (N): N 116.196 116.196 117.863 -1.667 RESID 72 (N): HA 4.281 4.281 4.553 -0.272 RESID 72 (N): C 173.812 173.812 174.993 -1.181 RESID 72 (N): CA 53.826 53.826 54.109 -0.283 RESID 72 (N): CB 35.885 35.885 37.692 -1.807 RESID 72 (N): H 7.442 7.442 8.800 -1.358 RESID 73 (G): N 116.956 116.956 108.315 8.641 RESID 73 (G): C 171.629 171.629 173.957 -2.328 RESID 73 (G): CA 43.091 43.091 44.794 -1.703 RESID 73 (G): H 8.884 8.884 8.628 0.256 RESID 74 (K): N 120.829 120.829 119.844 0.985 RESID 74 (K): HA 4.240 4.240 4.706 -0.466 RESID 74 (K): C 172.132 172.132 175.758 -3.626 RESID 74 (K): CA 52.333 52.333 54.910 -2.577 RESID 74 (K): CB 30.131 30.131 34.299 -4.168 RESID 74 (K): H 7.797 7.797 7.945 -0.148 RESID 75 (S): N 112.883 112.883 114.003 -1.120 RESID 75 (S): HA 4.940 4.940 5.232 -0.292 RESID 75 (S): C 171.838 171.838 173.554 -1.716 RESID 75 (S): CA 54.722 54.722 57.312 -2.590 RESID 75 (S): CB 61.242 61.242 64.261 -3.019 RESID 75 (S): H 8.037 8.037 8.249 -0.212 RESID 76 (L): N 127.669 127.669 122.339 5.330 RESID 76 (L): HA 4.436 4.436 4.592 -0.156 RESID 76 (L): C 173.849 173.849 177.752 -3.903 RESID 76 (L): CA 51.775 51.775 53.368 -1.593 RESID 76 (L): CB 41.886 41.886 43.159 -1.273 RESID 76 (L): H 8.988 8.988 8.611 0.377 RESID 77 (D): N 129.054 129.054 120.759 8.295 RESID 77 (D): HA 4.174 4.174 4.368 -0.194 RESID 77 (D): C 173.415 173.415 176.870 -3.455 RESID 77 (D): CA 52.876 52.876 56.826 -3.950 RESID 77 (D): CB 36.413 36.413 41.042 -4.629 RESID 77 (D): H 9.523 9.523 8.655 0.868 RESID 78 (G): N 101.915 101.915 102.816 -0.901 RESID 78 (G): C 170.989 170.989 173.188 -2.199 RESID 78 (G): CA 42.769 42.769 45.070 -2.301 RESID 78 (G): H 8.396 8.396 8.023 0.373 RESID 79 (K): N 119.791 119.791 120.653 -0.862 RESID 79 (K): HA 4.546 4.546 4.725 -0.179 RESID 79 (K): C 171.513 171.513 174.377 -2.864 RESID 79 (K): CA 50.277 50.277 53.704 -3.427 RESID 79 (K): CB 31.955 31.955 36.033 -4.078 RESID 79 (K): H 7.269 7.269 7.470 -0.201 RESID 80 (A): N 125.002 125.002 124.421 0.581 RESID 80 (A): HA 4.365 4.365 4.720 -0.355 RESID 80 (A): C 175.007 175.007 176.367 -1.360 RESID 80 (A): CA 48.381 48.381 50.923 -2.542 RESID 80 (A): CB 15.215 15.215 18.759 -3.544 RESID 80 (A): H 8.235 8.235 8.649 -0.414 RESID 81 (I): N 119.947 119.947 120.001 -0.054 RESID 81 (I): HA 4.614 4.614 5.112 -0.498 RESID 81 (I): C 172.389 172.389 175.484 -3.095 RESID 81 (I): CA 57.921 57.921 60.065 -2.144 RESID 81 (I): CB 37.547 37.547 39.740 -2.193 RESID 81 (I): H 8.204 8.204 7.644 0.560 RESID 82 (K): N 123.700 123.700 120.735 2.965 RESID 82 (K): HA 4.846 4.846 4.782 0.064 RESID 82 (K): C 172.571 172.571 174.617 -2.046 RESID 82 (K): CA 51.341 51.341 55.330 -3.989 RESID 82 (K): CB 31.948 31.948 37.028 -5.080 RESID 82 (K): H 8.460 8.460 8.831 -0.371 RESID 83 (V): N 123.707 123.707 123.720 -0.013 RESID 83 (V): HA 5.068 5.068 4.875 0.193 RESID 83 (V): C 171.831 171.831 175.179 -3.348 RESID 83 (V): CA 57.954 57.954 61.318 -3.364 RESID 83 (V): CB 31.979 31.979 33.133 -1.154 RESID 83 (V): H 8.653 8.653 8.655 -0.002 RESID 84 (E): N 123.150 123.150 125.280 -2.130 RESID 84 (E): HA 4.684 4.684 4.829 -0.145 RESID 84 (E): C 172.141 172.141 175.093 -2.952 RESID 84 (E): CA 51.305 51.305 53.882 -2.577 RESID 84 (E): CB 31.690 31.690 32.658 -0.968 RESID 84 (E): H 8.977 8.977 9.224 -0.247 RESID 85 (Q): N 121.740 121.740 118.362 3.378 RESID 85 (Q): HA 4.249 4.249 4.839 -0.590 RESID 85 (Q): C 173.263 173.263 175.229 -1.966 RESID 85 (Q): CA 54.257 54.257 54.550 -0.293 RESID 85 (Q): CB 26.519 26.519 30.567 -4.048 RESID 85 (Q): H 8.835 8.835 8.617 0.218 RESID 86 (A): N 127.885 127.885 130.709 -2.824 RESID 86 (A): HA 4.434 4.434 4.131 0.303 RESID 86 (A): C 174.487 174.487 176.580 -2.093 RESID 86 (A): CA 50.016 50.016 53.190 -3.174 RESID 86 (A): CB 16.340 16.340 18.433 -2.093 RESID 86 (A): H 8.608 8.608 8.460 0.148 RESID 87 (T): N 113.372 113.372 117.101 -3.729 RESID 87 (T): HA 4.339 4.339 4.605 -0.266 RESID 87 (T): C 171.331 171.331 173.548 -2.217 RESID 87 (T): CA 58.219 58.219 60.659 -2.440 RESID 87 (T): CB 67.397 67.397 70.065 -2.668 RESID 87 (T): H 8.271 8.271 7.940 0.331 RESID 88 (K): N 123.502 123.502 120.384 3.118 RESID 88 (K): HA 4.473 4.473 4.701 -0.228 RESID 88 (K): CA 51.611 51.611 54.622 -3.011 RESID 88 (K): CB 29.867 29.867 33.429 -3.562 RESID 88 (K): H 8.203 8.203 8.467 -0.264 RESID 89 (P): HA 4.194 4.194 4.466 -0.272 RESID 89 (P): C 173.726 173.726 176.862 -3.136 RESID 89 (P): CA 60.070 60.070 63.985 -3.915 RESID 89 (P): CB 29.315 29.315 31.984 -2.669 RESID 90 (S): N 115.260 115.260 116.415 -1.155 RESID 90 (S): HA 4.229 4.229 4.425 -0.196 RESID 90 (S): C 171.123 171.123 173.133 -2.010 RESID 90 (S): CA 55.017 55.017 58.786 -3.769 RESID 90 (S): CB 60.977 60.977 62.072 -1.095 RESID 90 (S): H 7.991 7.991 8.136 -0.145 RESID 91 (F): N 121.128 121.128 124.606 -3.478 RESID 91 (F): HA 4.527 4.527 4.620 -0.093 RESID 91 (F): C 171.798 171.798 174.719 -2.921 RESID 91 (F): CA 54.467 54.467 57.485 -3.018 RESID 91 (F): CB 37.008 37.008 41.010 -4.002 RESID 91 (F): H 8.004 8.004 7.928 0.076 N HA C CA CB H RESID 3 (M): 2.538 -0.454 -1.588 -2.054 -5.277 0.254 RESID 4 (V): 0.519 -0.463 -1.788 -3.340 -1.971 -0.252 RESID 5 (E): 4.638 -0.841 -2.104 -2.486 -3.259 0.147 RESID 6 (A): 0.698 -0.335 -1.306 -2.265 -4.324 0.605 RESID 7 (D): -3.269 -0.324 -2.038 -2.930 -2.769 -0.474 RESID 8 (R): 0.038 -0.294 ----- -1.766 -0.613 -0.258 RESID 9 (P): ----- -0.121 -2.341 -2.045 -2.299 ----- RESID 10 (G): -0.623 ----- -4.661 -3.359 ----- 0.480 RESID 11 (K): 2.192 0.159 -3.789 -3.084 -1.016 -0.045 RESID 12 (L): 2.438 0.238 -3.817 -4.096 -1.264 1.379 RESID 13 (F): 1.542 -0.199 -2.994 -3.299 -4.109 0.254 RESID 14 (I): 0.752 -0.396 -3.250 -3.762 -4.413 -0.061 RESID 15 (G): -1.302 ----- -3.002 -2.677 ----- 0.329 RESID 16 (G): -0.697 ----- -2.154 -2.204 ----- -0.777 RESID 17 (L): -4.695 -0.252 -0.708 -3.551 -1.497 0.076 RESID 18 (N): 4.302 -0.416 0.212 -2.513 -4.635 1.159 RESID 19 (T): 11.110 -0.615 -2.258 -0.939 -3.655 0.264 RESID 20 (E): -2.058 -0.382 -0.906 -2.348 -3.277 0.414 RESID 21 (T): 3.208 -0.530 -1.040 -0.467 -4.611 -0.250 RESID 22 (N): 8.339 -0.130 -3.601 -4.625 -4.432 -0.258 RESID 23 (E): -3.481 -0.302 ----- -1.753 -3.761 1.295 RESID 24 (K): 1.334 -0.283 -1.033 -2.997 -2.322 -0.474 RESID 25 (A): 1.998 -0.068 -1.987 -2.281 -2.227 0.644 RESID 26 (L): -3.464 0.096 -2.333 -2.641 -2.005 -0.319 RESID 27 (E): 0.753 -0.310 -2.344 -2.631 -2.172 0.521 RESID 28 (A): 1.157 -0.227 -1.181 -1.902 -2.991 0.154 RESID 29 (V): -3.389 0.151 -2.228 -3.716 -2.120 0.208 RESID 30 (F): -0.670 0.087 -3.170 0.700 -4.293 0.560 RESID 31 (G): -1.155 ----- -2.659 -4.238 ----- -0.518 RESID 32 (K): -3.155 -0.250 -2.977 -3.689 -2.442 -1.768 RESID 33 (Y): -3.001 -0.456 -3.721 -2.724 -4.110 -0.492 RESID 34 (G): -0.225 ----- -4.643 -3.652 ----- -0.641 RESID 35 (R): -1.374 0.155 0.194 -2.621 -2.472 0.039 RESID 36 (I): 9.335 -0.592 -1.824 -2.370 -3.374 0.569 RESID 37 (V): 1.816 -0.301 -2.753 -2.234 -2.966 0.379 RESID 38 (E): -1.386 -0.118 -3.314 -2.949 -2.948 -0.555 RESID 39 (V): 3.436 0.185 -3.771 -2.003 -2.623 0.139 RESID 40 (L): 0.160 0.025 -2.898 -3.247 -2.270 0.499 RESID 41 (L): 2.071 -0.095 -2.892 -3.877 -2.650 0.937 RESID 42 (M): 4.331 -0.233 -2.086 -1.617 -5.590 -0.460 RESID 43 (K): -0.084 -0.053 -2.140 -3.230 -2.304 0.005 RESID 44 (D): 0.949 -0.110 -2.555 -3.752 -2.364 -0.212 RESID 45 (R): 4.623 -0.202 -2.893 -1.773 -2.819 0.244 RESID 46 (E): -3.181 -0.025 -1.633 -2.959 -2.579 0.123 RESID 47 (T): -3.901 -0.104 -0.260 -3.352 -0.671 0.317 RESID 48 (N): -0.329 0.106 -3.111 -2.510 -2.650 -0.369 RESID 49 (K): -1.660 0.250 -3.009 -4.367 -2.224 -0.359 RESID 50 (S): -0.962 -0.602 -1.308 -2.629 -2.436 0.561 RESID 51 (R): 3.317 -0.431 -2.195 -0.798 -3.223 0.521 RESID 52 (G): -3.351 ----- -4.430 -1.996 ----- 0.111 RESID 53 (F): -4.005 -0.193 -2.908 -2.926 -2.146 -0.878 RESID 54 (A): -0.797 0.383 -3.063 -4.156 0.287 0.373 RESID 55 (F): -4.862 0.874 0.667 -3.197 -3.403 0.059 RESID 56 (V): -0.142 0.697 -2.337 -2.940 -3.218 0.423 RESID 57 (T): 2.271 0.446 -2.082 -2.109 -3.683 1.142 RESID 58 (F): 2.981 -0.002 -4.137 -2.313 -1.799 0.252 RESID 59 (E): 0.127 -0.347 -2.866 -1.766 -2.533 -0.975 RESID 60 (S): -0.522 0.214 ----- -5.536 -3.251 1.266 RESID 61 (P): ----- -0.524 ----- -3.130 -2.782 ----- RESID 62 (A): 2.348 -0.238 -2.271 -1.821 -2.754 -0.558 RESID 63 (D): 0.560 -0.295 -2.851 -3.449 -3.671 -0.725 RESID 64 (A): -2.714 -0.087 -2.945 -3.249 -3.080 -0.672 RESID 65 (K): 0.275 -0.429 -1.284 -2.098 -2.698 -0.113 RESID 66 (D): 1.376 -0.296 -2.660 -2.807 -2.973 -0.107 RESID 67 (A): 0.499 -2.274 -3.132 -3.667 -0.795 0.407 RESID 68 (A): 0.925 -0.591 -1.721 -1.452 -3.859 0.525 RESID 69 (R): -1.489 -0.436 -1.838 -1.424 -3.537 -0.034 RESID 70 (D): -2.548 0.069 -1.672 -3.048 -1.692 -0.307 RESID 71 (M): -6.310 0.183 0.640 -4.638 -5.630 0.446 RESID 72 (N): -1.667 -0.272 -1.181 -0.283 -1.807 -1.358 RESID 73 (G): 8.641 ----- -2.328 -1.703 ----- 0.256 RESID 74 (K): 0.985 -0.466 -3.626 -2.577 -4.168 -0.148 RESID 75 (S): -1.120 -0.292 -1.716 -2.590 -3.019 -0.212 RESID 76 (L): 5.330 -0.156 -3.903 -1.593 -1.273 0.377 RESID 77 (D): 8.295 -0.194 -3.455 -3.950 -4.629 0.868 RESID 78 (G): -0.901 ----- -2.199 -2.301 ----- 0.373 RESID 79 (K): -0.862 -0.179 -2.864 -3.427 -4.078 -0.201 RESID 80 (A): 0.581 -0.355 -1.360 -2.542 -3.544 -0.414 RESID 81 (I): -0.054 -0.498 -3.095 -2.144 -2.193 0.560 RESID 82 (K): 2.965 0.064 -2.046 -3.989 -5.080 -0.371 RESID 83 (V): -0.013 0.193 -3.348 -3.364 -1.154 -0.002 RESID 84 (E): -2.130 -0.145 -2.952 -2.577 -0.968 -0.247 RESID 85 (Q): 3.378 -0.590 -1.966 -0.293 -4.048 0.218 RESID 86 (A): -2.824 0.303 -2.093 -3.174 -2.093 0.148 RESID 87 (T): -3.729 -0.266 -2.217 -2.440 -2.668 0.331 RESID 88 (K): 3.118 -0.228 ----- -3.011 -3.562 -0.264 RESID 89 (P): ----- -0.272 -3.136 -3.915 -2.669 ----- RESID 90 (S): -1.155 -0.196 -2.010 -3.769 -1.095 -0.145 RESID 91 (F): -3.478 -0.093 -2.921 -3.018 -4.002 0.076 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 86 Average Difference: -0.390 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 82 Average Difference: 0.186 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 2.602 ppm Count: 85 Average Difference: 2.367 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 2.916 ppm Count: 90 Average Difference: 2.728 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 3.099 ppm Count: 82 Average Difference: 2.854 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 86 Average Difference: -0.058 +/- 0.559 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 5.206 -0.610 RESID 2 (H): C 171.930 171.930 175.221 -3.291 RESID 2 (H): CA 52.879 52.879 56.260 -3.381 RESID 2 (H): CB 27.693 27.693 30.800 -3.107 RESID 3 (M): N 122.778 122.778 120.375 2.403 RESID 3 (M): HA 4.365 4.365 4.640 -0.275 RESID 3 (M): C 173.051 173.051 174.095 -1.044 RESID 3 (M): CA 52.457 52.457 54.628 -2.171 RESID 3 (M): CB 30.267 30.267 35.075 -4.808 RESID 3 (M): H 8.407 8.407 8.507 -0.100 RESID 4 (V): N 121.985 121.985 116.904 5.081 RESID 4 (V): HA 3.992 3.992 4.617 -0.625 RESID 4 (V): C 173.161 173.161 175.413 -2.252 RESID 4 (V): CA 59.189 59.189 62.007 -2.818 RESID 4 (V): CB 30.313 30.313 32.680 -2.367 RESID 4 (V): H 8.170 8.170 8.378 -0.208 RESID 5 (E): N 124.990 124.990 121.208 3.782 RESID 5 (E): HA 4.162 4.162 4.275 -0.113 RESID 5 (E): C 173.208 173.208 176.721 -3.513 RESID 5 (E): CA 53.271 53.271 56.274 -3.003 RESID 5 (E): CB 27.861 27.861 29.925 -2.064 RESID 5 (E): H 8.469 8.469 8.808 -0.339 RESID 6 (A): N 124.750 124.750 123.166 1.584 RESID 6 (A): HA 4.135 4.135 4.524 -0.389 RESID 6 (A): C 174.516 174.516 176.377 -1.861 RESID 6 (A): CA 49.571 49.571 51.502 -1.931 RESID 6 (A): CB 16.604 16.604 18.675 -2.071 RESID 6 (A): H 8.229 8.229 7.518 0.711 RESID 7 (D): N 119.477 119.477 123.226 -3.749 RESID 7 (D): HA 4.430 4.430 4.701 -0.271 RESID 7 (D): C 173.005 173.005 175.492 -2.487 RESID 7 (D): CA 51.032 51.032 54.045 -3.013 RESID 7 (D): CB 38.658 38.658 41.685 -3.027 RESID 7 (D): H 8.172 8.172 8.385 -0.213 RESID 8 (R): N 121.454 121.454 120.713 0.741 RESID 8 (R): HA 4.103 4.103 4.668 -0.565 RESID 8 (R): CA 54.708 54.708 54.097 0.611 RESID 8 (R): CB 27.813 27.813 29.179 -1.366 RESID 8 (R): H 8.168 8.168 8.029 0.139 RESID 9 (P): HA 4.413 4.413 4.503 -0.090 RESID 9 (P): C 174.662 174.662 176.330 -1.668 RESID 9 (P): CA 60.806 60.806 62.438 -1.632 RESID 9 (P): CB 29.471 29.471 30.029 -0.558 RESID 10 (G): N 108.287 108.287 110.171 -1.884 RESID 10 (G): C 169.715 169.715 172.649 -2.934 RESID 10 (G): CA 42.529 42.529 44.623 -2.094 RESID 10 (G): H 8.769 8.769 8.529 0.240 RESID 11 (K): N 122.177 122.177 121.112 1.065 RESID 11 (K): HA 4.864 4.864 5.040 -0.176 RESID 11 (K): C 172.419 172.419 175.074 -2.655 RESID 11 (K): CA 53.417 53.417 55.249 -1.832 RESID 11 (K): CB 32.058 32.058 36.586 -4.528 RESID 11 (K): H 7.753 7.753 7.763 -0.010 RESID 12 (L): N 127.116 127.116 120.351 6.765 RESID 12 (L): HA 4.939 4.939 5.122 -0.183 RESID 12 (L): C 173.185 173.185 175.907 -2.722 RESID 12 (L): CA 50.301 50.301 52.684 -2.383 RESID 12 (L): CB 42.075 42.075 46.158 -4.083 RESID 12 (L): H 9.465 9.465 8.315 1.150 RESID 13 (F): N 122.922 122.922 120.680 2.242 RESID 13 (F): HA 4.712 4.712 4.908 -0.196 RESID 13 (F): C 170.330 170.330 173.044 -2.714 RESID 13 (F): CA 54.041 54.041 57.945 -3.904 RESID 13 (F): CB 38.520 38.520 43.100 -4.580 RESID 13 (F): H 9.213 9.213 8.907 0.306 RESID 14 (I): N 128.128 128.128 126.185 1.943 RESID 14 (I): HA 4.815 4.815 5.164 -0.349 RESID 14 (I): C 171.441 171.441 174.203 -2.762 RESID 14 (I): CA 55.411 55.411 60.137 -4.726 RESID 14 (I): CB 36.448 36.448 41.695 -5.247 RESID 14 (I): H 8.304 8.304 7.694 0.610 RESID 15 (G): N 110.945 110.945 114.727 -3.782 RESID 15 (G): C 170.863 170.863 173.833 -2.970 RESID 15 (G): CA 40.913 40.913 45.008 -4.095 RESID 15 (G): H 8.965 8.965 8.263 0.702 RESID 16 (G): N 107.025 107.025 112.175 -5.150 RESID 16 (G): C 172.134 172.134 173.868 -1.734 RESID 16 (G): CA 42.862 42.862 45.814 -2.952 RESID 16 (G): H 7.865 7.865 8.856 -0.991 RESID 17 (L): N 115.104 115.104 121.018 -5.914 RESID 17 (L): HA 3.912 3.912 4.283 -0.371 RESID 17 (L): C 176.024 176.024 176.727 -0.703 RESID 17 (L): CA 51.583 51.583 54.285 -2.702 RESID 17 (L): CB 40.169 40.169 41.615 -1.446 RESID 17 (L): H 7.521 7.521 8.001 -0.480 RESID 18 (N): N 120.666 120.666 117.467 3.199 RESID 18 (N): HA 4.386 4.386 4.693 -0.307 RESID 18 (N): C 176.199 176.199 176.353 -0.154 RESID 18 (N): CA 50.302 50.302 53.169 -2.866 RESID 18 (N): CB 35.692 35.692 40.227 -4.535 RESID 18 (N): H 9.528 9.528 8.325 1.203 RESID 19 (T): N 123.230 123.230 111.794 11.436 RESID 19 (T): HA 3.699 3.699 4.454 -0.755 RESID 19 (T): C 172.195 172.195 174.622 -2.427 RESID 19 (T): CA 62.512 62.512 63.594 -1.082 RESID 19 (T): CB 65.438 65.438 68.966 -3.528 RESID 19 (T): H 8.809 8.809 8.566 0.243 RESID 20 (E): N 118.055 118.055 118.992 -0.937 RESID 20 (E): HA 4.176 4.176 4.565 -0.389 RESID 20 (E): C 174.826 174.826 175.697 -0.871 RESID 20 (E): CA 53.181 53.181 54.971 -1.790 RESID 20 (E): CB 27.076 27.076 30.176 -3.100 RESID 20 (E): H 8.703 8.703 7.903 0.800 RESID 21 (T): N 119.209 119.209 117.460 1.749 RESID 21 (T): HA 3.930 3.930 4.340 -0.410 RESID 21 (T): C 171.688 171.688 173.649 -1.961 RESID 21 (T): CA 61.882 61.882 63.061 -1.179 RESID 21 (T): CB 65.397 65.397 69.511 -4.114 RESID 21 (T): H 7.514 7.514 7.677 -0.163 RESID 22 (N): N 126.624 126.624 120.564 6.060 RESID 22 (N): HA 4.769 4.769 4.837 -0.068 RESID 22 (N): C 172.032 172.032 175.530 -3.498 RESID 22 (N): CA 47.706 47.706 52.169 -4.463 RESID 22 (N): CB 37.373 37.373 41.327 -3.954 RESID 22 (N): H 8.031 8.031 8.291 -0.260 RESID 23 (E): N 118.056 118.056 121.921 -3.865 RESID 23 (E): HA 3.567 3.567 4.075 -0.508 RESID 23 (E): CA 58.784 58.784 60.084 -1.300 RESID 23 (E): CB 25.862 25.862 29.415 -3.553 RESID 23 (E): H 10.151 10.151 8.830 1.321 RESID 24 (K): N 118.897 118.897 119.557 -0.660 RESID 24 (K): HA 4.005 4.005 4.336 -0.331 RESID 24 (K): C 176.843 176.843 178.597 -1.754 RESID 24 (K): CA 55.731 55.731 58.731 -3.000 RESID 24 (K): CB 29.371 29.371 31.625 -2.254 RESID 24 (K): H 7.839 7.839 8.329 -0.490 RESID 25 (A): N 123.210 123.210 120.850 2.360 RESID 25 (A): HA 4.169 4.169 4.253 -0.084 RESID 25 (A): C 178.048 178.048 179.442 -1.394 RESID 25 (A): CA 51.868 51.868 54.258 -2.390 RESID 25 (A): CB 16.139 16.139 18.034 -1.895 RESID 25 (A): H 7.827 7.827 8.052 -0.225 RESID 26 (L): N 116.466 116.466 119.538 -3.072 RESID 26 (L): HA 4.024 4.024 3.882 0.142 RESID 26 (L): C 176.375 176.375 178.970 -2.595 RESID 26 (L): CA 54.958 54.958 57.746 -2.788 RESID 26 (L): CB 39.701 39.701 41.671 -1.970 RESID 26 (L): H 7.652 7.652 7.462 0.190 RESID 27 (E): N 119.789 119.789 118.995 0.794 RESID 27 (E): HA 3.591 3.591 3.865 -0.274 RESID 27 (E): C 176.206 176.206 178.635 -2.429 RESID 27 (E): CA 57.072 57.072 59.817 -2.745 RESID 27 (E): CB 27.067 27.067 29.213 -2.146 RESID 27 (E): H 8.480 8.480 8.165 0.315 RESID 28 (A): N 120.599 120.599 118.693 1.906 RESID 28 (A): HA 4.039 4.039 4.238 -0.199 RESID 28 (A): C 177.506 177.506 178.643 -1.137 RESID 28 (A): CA 51.907 51.907 53.815 -1.908 RESID 28 (A): CB 15.407 15.407 18.455 -3.048 RESID 28 (A): H 7.837 7.837 7.557 0.280 RESID 29 (V): N 115.536 115.536 119.085 -3.549 RESID 29 (V): HA 3.826 3.826 3.762 0.064 RESID 29 (V): C 174.998 174.998 177.777 -2.779 RESID 29 (V): CA 61.999 61.999 66.159 -4.160 RESID 29 (V): CB 29.878 29.878 32.066 -2.188 RESID 29 (V): H 7.626 7.626 7.381 0.245 RESID 30 (F): N 115.465 115.465 117.328 -1.863 RESID 30 (F): HA 4.482 4.482 5.022 -0.540 RESID 30 (F): C 174.725 174.725 178.014 -3.289 RESID 30 (F): CA 59.628 59.628 59.434 0.194 RESID 30 (F): CB 35.394 35.394 39.678 -4.284 RESID 30 (F): H 8.514 8.514 8.277 0.237 RESID 31 (G): N 108.299 108.299 107.825 0.474 RESID 31 (G): C 172.455 172.455 175.390 -2.935 RESID 31 (G): CA 43.505 43.505 46.661 -3.156 RESID 31 (G): H 8.294 8.294 8.779 -0.485 RESID 32 (K): N 117.309 117.309 119.398 -2.089 RESID 32 (K): HA 3.926 3.926 4.053 -0.127 RESID 32 (K): C 174.779 174.779 176.250 -1.471 RESID 32 (K): CA 54.700 54.700 57.713 -3.013 RESID 32 (K): CB 28.935 28.935 31.214 -2.279 RESID 32 (K): H 6.846 6.846 7.765 -0.919 RESID 33 (Y): N 115.635 115.635 117.433 -1.798 RESID 33 (Y): HA 4.117 4.117 4.717 -0.600 RESID 33 (Y): C 171.935 171.935 174.646 -2.711 RESID 33 (Y): CA 56.609 56.609 57.810 -1.201 RESID 33 (Y): CB 35.735 35.735 40.229 -4.494 RESID 33 (Y): H 7.593 7.593 7.873 -0.280 RESID 34 (G): N 104.503 104.503 106.617 -2.114 RESID 34 (G): C 168.962 168.962 172.517 -3.555 RESID 34 (G): CA 41.563 41.563 45.728 -4.165 RESID 34 (G): H 7.253 7.253 7.597 -0.344 RESID 35 (R): N 116.679 116.679 122.109 -5.430 RESID 35 (R): HA 4.115 4.115 4.812 -0.697 RESID 35 (R): C 174.272 174.272 175.120 -0.848 RESID 35 (R): CA 54.785 54.785 54.909 -0.124 RESID 35 (R): CB 27.958 27.958 32.008 -4.050 RESID 35 (R): H 8.196 8.196 8.889 -0.693 RESID 36 (I): N 128.885 128.885 126.386 2.499 RESID 36 (I): HA 3.827 3.827 4.041 -0.214 RESID 36 (I): C 173.725 173.725 175.662 -1.937 RESID 36 (I): CA 57.740 57.740 62.243 -4.503 RESID 36 (I): CB 37.006 37.006 39.020 -2.014 RESID 36 (I): H 8.760 8.760 8.744 0.016 RESID 37 (V): N 122.612 122.612 124.887 -2.275 RESID 37 (V): HA 4.083 4.083 4.274 -0.191 RESID 37 (V): C 172.917 172.917 174.798 -1.881 RESID 37 (V): CA 59.346 59.346 62.078 -2.732 RESID 37 (V): CB 30.375 30.375 32.809 -2.434 RESID 37 (V): H 8.751 8.751 8.344 0.407 RESID 38 (E): N 118.683 118.683 119.466 -0.783 RESID 38 (E): HA 4.368 4.368 4.609 -0.241 RESID 38 (E): C 170.647 170.647 174.286 -3.639 RESID 38 (E): CA 53.636 53.636 55.981 -2.345 RESID 38 (E): CB 31.112 31.112 33.488 -2.376 RESID 38 (E): H 7.075 7.075 7.787 -0.712 RESID 39 (V): N 125.880 125.880 120.947 4.933 RESID 39 (V): HA 4.319 4.319 4.243 0.076 RESID 39 (V): C 170.693 170.693 174.131 -3.438 RESID 39 (V): CA 59.056 59.056 61.047 -1.992 RESID 39 (V): CB 31.077 31.077 34.529 -3.452 RESID 39 (V): H 8.509 8.509 8.282 0.227 RESID 40 (L): N 129.331 129.331 128.377 0.954 RESID 40 (L): HA 4.675 4.675 4.808 -0.133 RESID 40 (L): C 171.627 171.627 174.410 -2.783 RESID 40 (L): CA 50.744 50.744 54.547 -3.803 RESID 40 (L): CB 42.066 42.066 45.212 -3.146 RESID 40 (L): H 8.928 8.928 8.439 0.489 RESID 41 (L): N 128.574 128.574 126.455 2.119 RESID 41 (L): HA 4.340 4.340 4.622 -0.282 RESID 41 (L): C 172.935 172.935 176.121 -3.186 RESID 41 (L): CA 50.876 50.876 54.177 -3.301 RESID 41 (L): CB 41.547 41.547 44.268 -2.721 RESID 41 (L): H 9.023 9.023 8.456 0.567 RESID 42 (M): N 125.617 125.617 126.143 -0.526 RESID 42 (M): HA 4.357 4.357 4.717 -0.360 RESID 42 (M): C 172.606 172.606 175.089 -2.483 RESID 42 (M): CA 51.857 51.857 53.992 -2.135 RESID 42 (M): CB 27.700 27.700 33.646 -5.946 RESID 42 (M): H 7.988 7.988 8.758 -0.770 RESID 43 (K): N 121.956 121.956 118.869 3.087 RESID 43 (K): HA 4.759 4.759 4.682 0.077 RESID 43 (K): C 173.591 173.591 175.081 -1.490 RESID 43 (K): CA 51.608 51.608 55.123 -3.514 RESID 43 (K): CB 33.447 33.447 36.128 -2.681 RESID 43 (K): H 8.289 8.289 8.140 0.149 RESID 44 (D): N 123.608 123.608 122.854 0.754 RESID 44 (D): HA 4.471 4.471 4.617 -0.146 RESID 44 (D): C 174.790 174.790 176.960 -2.170 RESID 44 (D): CA 51.279 51.279 54.900 -3.621 RESID 44 (D): CB 40.177 40.177 42.826 -2.649 RESID 44 (D): H 8.693 8.693 8.801 -0.108 RESID 45 (R): N 126.884 126.884 125.414 1.470 RESID 45 (R): HA 3.976 3.976 4.136 -0.160 RESID 45 (R): C 174.578 174.578 177.112 -2.534 RESID 45 (R): CA 55.637 55.637 57.389 -1.752 RESID 45 (R): CB 27.544 27.544 29.522 -1.978 RESID 45 (R): H 8.875 8.875 8.623 0.252 RESID 46 (E): N 117.313 117.313 119.229 -1.916 RESID 46 (E): HA 4.182 4.182 4.148 0.034 RESID 46 (E): C 175.625 175.625 177.648 -2.023 RESID 46 (E): CA 55.628 55.628 58.640 -3.012 RESID 46 (E): CB 27.597 27.597 29.479 -1.882 RESID 46 (E): H 8.561 8.561 8.342 0.219 RESID 47 (T): N 107.019 107.019 110.642 -3.623 RESID 47 (T): HA 4.277 4.277 4.408 -0.131 RESID 47 (T): C 173.242 173.242 173.281 -0.039 RESID 47 (T): CA 58.709 58.709 61.751 -3.042 RESID 47 (T): CB 67.971 67.971 69.074 -1.103 RESID 47 (T): H 8.053 8.053 7.810 0.243 RESID 48 (N): N 117.468 117.468 116.434 1.034 RESID 48 (N): HA 4.335 4.335 4.332 0.003 RESID 48 (N): C 171.106 171.106 174.761 -3.655 RESID 48 (N): CA 52.130 52.130 54.676 -2.546 RESID 48 (N): CB 35.645 35.645 36.766 -1.121 RESID 48 (N): H 8.230 8.230 8.136 0.094 RESID 49 (K): N 117.523 117.523 118.797 -1.274 RESID 49 (K): HA 4.296 4.296 4.082 0.214 RESID 49 (K): C 173.910 173.910 176.674 -2.764 RESID 49 (K): CA 52.763 52.763 57.130 -4.367 RESID 49 (K): CB 31.039 31.039 32.774 -1.735 RESID 49 (K): H 7.517 7.517 7.650 -0.133 RESID 50 (S): N 115.960 115.960 116.433 -0.473 RESID 50 (S): HA 4.197 4.197 4.651 -0.454 RESID 50 (S): C 173.417 173.417 175.306 -1.889 RESID 50 (S): CA 55.614 55.614 58.165 -2.551 RESID 50 (S): CB 61.524 61.524 63.668 -2.144 RESID 50 (S): H 8.705 8.705 8.092 0.613 RESID 51 (R): N 124.058 124.058 125.607 -1.549 RESID 51 (R): HA 4.308 4.308 4.304 0.004 RESID 51 (R): C 174.657 174.657 177.445 -2.788 RESID 51 (R): CA 53.393 53.393 55.713 -2.320 RESID 51 (R): CB 28.779 28.779 30.513 -1.734 RESID 51 (R): H 9.023 9.023 8.338 0.685 RESID 52 (G): N 106.703 106.703 107.464 -0.761 RESID 52 (G): C 168.863 168.863 172.531 -3.668 RESID 52 (G): CA 42.919 42.919 44.404 -1.484 RESID 52 (G): H 9.129 9.129 8.743 0.386 RESID 53 (F): N 112.307 112.307 116.296 -3.989 RESID 53 (F): HA 5.243 5.243 5.538 -0.295 RESID 53 (F): C 169.552 169.552 173.198 -3.646 RESID 53 (F): CA 52.095 52.095 54.338 -2.243 RESID 53 (F): CB 38.914 38.914 41.738 -2.824 RESID 53 (F): H 6.845 6.845 7.105 -0.260 RESID 54 (A): N 120.987 120.987 123.768 -2.781 RESID 54 (A): HA 4.894 4.894 4.690 0.204 RESID 54 (A): C 171.062 171.062 174.385 -3.323 RESID 54 (A): CA 47.049 47.049 51.318 -4.269 RESID 54 (A): CB 22.826 22.826 22.696 0.130 RESID 54 (A): H 8.970 8.970 8.868 0.102 RESID 55 (F): N 114.157 114.157 118.996 -4.839 RESID 55 (F): HA 5.768 5.768 4.976 0.792 RESID 55 (F): C 173.605 173.605 173.181 0.424 RESID 55 (F): CA 53.080 53.080 56.272 -3.192 RESID 55 (F): CB 40.029 40.029 42.857 -2.828 RESID 55 (F): H 8.837 8.837 8.295 0.542 RESID 56 (V): N 123.812 123.812 126.069 -2.257 RESID 56 (V): HA 4.474 4.474 3.712 0.762 RESID 56 (V): C 171.401 171.401 173.724 -2.323 RESID 56 (V): CA 57.848 57.848 60.181 -2.333 RESID 56 (V): CB 32.527 32.527 34.434 -1.907 RESID 56 (V): H 8.558 8.558 7.921 0.637 RESID 57 (T): N 123.000 123.000 121.430 1.570 RESID 57 (T): HA 4.974 4.974 4.620 0.354 RESID 57 (T): C 171.340 171.340 173.497 -2.157 RESID 57 (T): CA 58.659 58.659 61.389 -2.730 RESID 57 (T): CB 66.662 66.662 70.070 -3.408 RESID 57 (T): H 8.808 8.808 7.365 1.443 RESID 58 (F): N 128.385 128.385 117.549 10.836 RESID 58 (F): HA 4.683 4.683 4.799 -0.116 RESID 58 (F): C 172.367 172.367 175.671 -3.304 RESID 58 (F): CA 55.449 55.449 57.044 -1.595 RESID 58 (F): CB 37.909 37.909 42.575 -4.667 RESID 58 (F): H 8.835 8.835 8.480 0.355 RESID 59 (E): N 121.627 121.627 121.614 0.013 RESID 59 (E): HA 3.766 3.766 4.198 -0.432 RESID 59 (E): C 173.666 173.666 176.485 -2.819 RESID 59 (E): CA 56.293 56.293 58.532 -2.240 RESID 59 (E): CB 27.787 27.787 30.397 -2.610 RESID 59 (E): H 8.067 8.067 8.822 -0.755 RESID 60 (S): N 112.302 112.302 112.523 -0.221 RESID 60 (S): HA 5.163 5.163 4.763 0.400 RESID 60 (S): CA 50.137 50.137 55.837 -5.700 RESID 60 (S): CB 61.350 61.350 64.517 -3.167 RESID 60 (S): H 9.333 9.333 7.736 1.597 RESID 61 (P): HA 3.998 3.998 4.466 -0.468 RESID 61 (P): CA 61.850 61.850 65.286 -3.436 RESID 61 (P): CB 29.391 29.391 31.915 -2.524 RESID 62 (A): N 121.088 121.088 121.372 -0.284 RESID 62 (A): HA 3.932 3.932 3.996 -0.064 RESID 62 (A): C 176.826 176.826 179.117 -2.291 RESID 62 (A): CA 52.266 52.266 55.412 -3.146 RESID 62 (A): CB 15.618 15.618 17.660 -2.042 RESID 62 (A): H 7.821 7.821 8.284 -0.463 RESID 63 (D): N 120.099 120.099 118.831 1.268 RESID 63 (D): HA 4.092 4.092 4.379 -0.287 RESID 63 (D): C 174.505 174.505 178.123 -3.618 RESID 63 (D): CA 53.809 53.809 57.576 -3.767 RESID 63 (D): CB 37.374 37.374 39.941 -2.567 RESID 63 (D): H 6.960 6.960 8.803 -1.843 RESID 64 (A): N 119.533 119.533 121.185 -1.652 RESID 64 (A): HA 3.141 3.141 3.624 -0.483 RESID 64 (A): C 176.037 176.037 179.369 -3.332 RESID 64 (A): CA 51.399 51.399 54.280 -2.881 RESID 64 (A): CB 15.565 15.565 18.560 -2.995 RESID 64 (A): H 6.771 6.771 7.343 -0.572 RESID 65 (K): N 117.395 117.395 119.779 -2.384 RESID 65 (K): HA 3.727 3.727 3.965 -0.238 RESID 65 (K): C 176.716 176.716 178.609 -1.893 RESID 65 (K): CA 56.684 56.684 59.365 -2.682 RESID 65 (K): CB 29.183 29.183 32.286 -3.103 RESID 65 (K): H 7.478 7.478 7.695 -0.217 RESID 66 (D): N 120.839 120.839 118.813 2.026 RESID 66 (D): HA 4.183 4.183 4.457 -0.274 RESID 66 (D): C 175.111 175.111 178.667 -3.556 RESID 66 (D): CA 54.430 54.430 57.092 -2.662 RESID 66 (D): CB 37.720 37.720 40.907 -3.187 RESID 66 (D): H 7.403 7.403 7.998 -0.595 RESID 67 (A): N 122.056 122.056 121.229 0.827 RESID 67 (A): HA 2.160 2.160 3.619 -1.459 RESID 67 (A): C 176.448 176.448 178.552 -2.104 RESID 67 (A): CA 51.299 51.299 54.265 -2.966 RESID 67 (A): CB 17.253 17.253 18.170 -0.917 RESID 67 (A): H 7.737 7.737 7.955 -0.218 RESID 68 (A): N 118.624 118.624 119.449 -0.825 RESID 68 (A): HA 3.699 3.699 4.091 -0.392 RESID 68 (A): C 176.619 176.619 178.886 -2.267 RESID 68 (A): CA 52.280 52.280 54.102 -1.822 RESID 68 (A): CB 14.849 14.849 18.917 -4.068 RESID 68 (A): H 8.108 8.108 7.376 0.732 RESID 69 (R): N 116.265 116.265 116.378 -0.113 RESID 69 (R): HA 3.932 3.932 4.263 -0.331 RESID 69 (R): C 175.857 175.857 178.174 -2.317 RESID 69 (R): CA 55.734 55.734 57.648 -1.914 RESID 69 (R): CB 27.249 27.249 30.501 -3.252 RESID 69 (R): H 7.599 7.599 7.819 -0.220 RESID 70 (D): N 116.202 116.202 119.657 -3.455 RESID 70 (D): HA 4.555 4.555 4.476 0.079 RESID 70 (D): C 174.867 174.867 177.609 -2.742 RESID 70 (D): CA 53.314 53.314 56.247 -2.933 RESID 70 (D): CB 39.839 39.839 41.030 -1.191 RESID 70 (D): H 7.657 7.657 7.553 0.104 RESID 71 (M): N 111.561 111.561 116.642 -5.081 RESID 71 (M): HA 4.742 4.742 4.242 0.500 RESID 71 (M): C 175.174 175.174 175.929 -0.755 RESID 71 (M): CA 50.378 50.378 56.431 -6.053 RESID 71 (M): CB 29.047 29.047 32.205 -3.158 RESID 71 (M): H 8.069 8.069 8.005 0.064 RESID 72 (N): N 116.196 116.196 117.439 -1.243 RESID 72 (N): HA 4.281 4.281 4.550 -0.269 RESID 72 (N): C 173.812 173.812 176.232 -2.420 RESID 72 (N): CA 53.826 53.826 54.753 -0.927 RESID 72 (N): CB 35.885 35.885 38.994 -3.109 RESID 72 (N): H 7.442 7.442 7.565 -0.123 RESID 73 (G): N 116.956 116.956 111.263 5.693 RESID 73 (G): C 171.629 171.629 174.165 -2.536 RESID 73 (G): CA 43.091 43.091 45.932 -2.841 RESID 73 (G): H 8.884 8.884 8.276 0.608 RESID 74 (K): N 120.829 120.829 117.978 2.851 RESID 74 (K): HA 4.240 4.240 4.681 -0.441 RESID 74 (K): C 172.132 172.132 174.623 -2.491 RESID 74 (K): CA 52.333 52.333 54.342 -2.009 RESID 74 (K): CB 30.131 30.131 34.862 -4.731 RESID 74 (K): H 7.797 7.797 7.762 0.035 RESID 75 (S): N 112.883 112.883 115.216 -2.333 RESID 75 (S): HA 4.940 4.940 5.102 -0.162 RESID 75 (S): C 171.838 171.838 173.091 -1.253 RESID 75 (S): CA 54.722 54.722 56.658 -1.936 RESID 75 (S): CB 61.242 61.242 65.000 -3.758 RESID 75 (S): H 8.037 8.037 8.407 -0.370 RESID 76 (L): N 127.669 127.669 127.685 -0.016 RESID 76 (L): HA 4.436 4.436 4.710 -0.274 RESID 76 (L): C 173.849 173.849 175.843 -1.994 RESID 76 (L): CA 51.775 51.775 54.431 -2.656 RESID 76 (L): CB 41.886 41.886 43.132 -1.246 RESID 76 (L): H 8.988 8.988 9.133 -0.145 RESID 77 (D): N 129.054 129.054 127.559 1.495 RESID 77 (D): HA 4.174 4.174 4.336 -0.162 RESID 77 (D): C 173.415 173.415 176.243 -2.828 RESID 77 (D): CA 52.876 52.876 55.228 -2.352 RESID 77 (D): CB 36.413 36.413 39.483 -3.071 RESID 77 (D): H 9.523 9.523 9.264 0.259 RESID 78 (G): N 101.915 101.915 101.346 0.569 RESID 78 (G): C 170.989 170.989 174.095 -3.106 RESID 78 (G): CA 42.769 42.769 44.962 -2.193 RESID 78 (G): H 8.396 8.396 8.303 0.093 RESID 79 (K): N 119.791 119.791 121.698 -1.907 RESID 79 (K): HA 4.546 4.546 4.661 -0.115 RESID 79 (K): C 171.513 171.513 175.348 -3.835 RESID 79 (K): CA 50.277 50.277 53.945 -3.668 RESID 79 (K): CB 31.955 31.955 33.830 -1.875 RESID 79 (K): H 7.269 7.269 7.644 -0.375 RESID 80 (A): N 125.002 125.002 128.606 -3.604 RESID 80 (A): HA 4.365 4.365 4.514 -0.149 RESID 80 (A): C 175.007 175.007 177.112 -2.105 RESID 80 (A): CA 48.381 48.381 52.776 -4.395 RESID 80 (A): CB 15.215 15.215 19.285 -4.070 RESID 80 (A): H 8.235 8.235 8.829 -0.594 RESID 81 (I): N 119.947 119.947 118.346 1.601 RESID 81 (I): HA 4.614 4.614 4.625 -0.011 RESID 81 (I): C 172.389 172.389 173.881 -1.492 RESID 81 (I): CA 57.921 57.921 59.537 -1.616 RESID 81 (I): CB 37.547 37.547 40.999 -3.452 RESID 81 (I): H 8.204 8.204 8.757 -0.553 RESID 82 (K): N 123.700 123.700 122.273 1.427 RESID 82 (K): HA 4.846 4.846 4.876 -0.030 RESID 82 (K): C 172.571 172.571 174.967 -2.396 RESID 82 (K): CA 51.341 51.341 55.696 -4.355 RESID 82 (K): CB 31.948 31.948 34.469 -2.521 RESID 82 (K): H 8.460 8.460 8.410 0.050 RESID 83 (V): N 123.707 123.707 127.819 -4.112 RESID 83 (V): HA 5.068 5.068 4.931 0.137 RESID 83 (V): C 171.831 171.831 174.110 -2.279 RESID 83 (V): CA 57.954 57.954 61.292 -3.338 RESID 83 (V): CB 31.979 31.979 33.647 -1.668 RESID 83 (V): H 8.653 8.653 9.298 -0.645 RESID 84 (E): N 123.150 123.150 126.545 -3.395 RESID 84 (E): HA 4.684 4.684 4.802 -0.118 RESID 84 (E): C 172.141 172.141 174.515 -2.374 RESID 84 (E): CA 51.305 51.305 53.866 -2.561 RESID 84 (E): CB 31.690 31.690 32.992 -1.302 RESID 84 (E): H 8.977 8.977 9.051 -0.074 RESID 85 (Q): N 121.740 121.740 118.585 3.155 RESID 85 (Q): HA 4.249 4.249 4.581 -0.332 RESID 85 (Q): C 173.263 173.263 175.641 -2.378 RESID 85 (Q): CA 54.257 54.257 54.272 -0.015 RESID 85 (Q): CB 26.519 26.519 29.763 -3.244 RESID 85 (Q): H 8.835 8.835 8.764 0.071 RESID 86 (A): N 127.885 127.885 132.281 -4.396 RESID 86 (A): HA 4.434 4.434 4.026 0.408 RESID 86 (A): C 174.487 174.487 176.853 -2.366 RESID 86 (A): CA 50.016 50.016 52.965 -2.949 RESID 86 (A): CB 16.340 16.340 18.052 -1.712 RESID 86 (A): H 8.608 8.608 9.041 -0.433 RESID 87 (T): N 113.372 113.372 117.279 -3.907 RESID 87 (T): HA 4.339 4.339 4.621 -0.282 RESID 87 (T): C 171.331 171.331 173.129 -1.798 RESID 87 (T): CA 58.219 58.219 61.034 -2.815 RESID 87 (T): CB 67.397 67.397 70.731 -3.334 RESID 87 (T): H 8.271 8.271 7.773 0.498 RESID 88 (K): N 123.502 123.502 121.370 2.132 RESID 88 (K): HA 4.473 4.473 4.725 -0.252 RESID 88 (K): CA 51.611 51.611 53.926 -2.315 RESID 88 (K): CB 29.867 29.867 33.627 -3.760 RESID 88 (K): H 8.203 8.203 8.210 -0.007 RESID 89 (P): HA 4.194 4.194 4.514 -0.320 RESID 89 (P): C 173.726 173.726 176.388 -2.662 RESID 89 (P): CA 60.070 60.070 63.380 -3.310 RESID 89 (P): CB 29.315 29.315 32.361 -3.046 RESID 90 (S): N 115.260 115.260 113.211 2.049 RESID 90 (S): HA 4.229 4.229 4.656 -0.427 RESID 90 (S): C 171.123 171.123 172.354 -1.231 RESID 90 (S): CA 55.017 55.017 57.865 -2.848 RESID 90 (S): CB 60.977 60.977 65.158 -4.181 RESID 90 (S): H 7.991 7.991 7.581 0.410 RESID 91 (F): N 121.128 121.128 121.696 -0.568 RESID 91 (F): HA 4.527 4.527 4.916 -0.389 RESID 91 (F): C 171.798 171.798 174.457 -2.659 RESID 91 (F): CA 54.467 54.467 57.271 -2.804 RESID 91 (F): CB 37.008 37.008 41.180 -4.172 RESID 91 (F): H 8.004 8.004 8.516 -0.512 N HA C CA CB H RESID 3 (M): 2.403 -0.275 -1.044 -2.171 -4.808 -0.100 RESID 4 (V): 5.081 -0.625 -2.252 -2.818 -2.367 -0.208 RESID 5 (E): 3.782 -0.113 -3.513 -3.003 -2.064 -0.339 RESID 6 (A): 1.584 -0.389 -1.861 -1.931 -2.071 0.711 RESID 7 (D): -3.749 -0.271 -2.487 -3.013 -3.027 -0.213 RESID 8 (R): 0.741 -0.565 ----- 0.611 -1.366 0.139 RESID 9 (P): ----- -0.090 -1.668 -1.632 -0.558 ----- RESID 10 (G): -1.884 ----- -2.934 -2.094 ----- 0.240 RESID 11 (K): 1.065 -0.176 -2.655 -1.832 -4.528 -0.010 RESID 12 (L): 6.765 -0.183 -2.722 -2.383 -4.083 1.150 RESID 13 (F): 2.242 -0.196 -2.714 -3.904 -4.580 0.306 RESID 14 (I): 1.943 -0.349 -2.762 -4.726 -5.247 0.610 RESID 15 (G): -3.782 ----- -2.970 -4.095 ----- 0.702 RESID 16 (G): -5.150 ----- -1.734 -2.952 ----- -0.991 RESID 17 (L): -5.914 -0.371 -0.703 -2.702 -1.446 -0.480 RESID 18 (N): 3.199 -0.307 -0.154 -2.866 -4.535 1.203 RESID 19 (T): 11.436 -0.755 -2.427 -1.082 -3.528 0.243 RESID 20 (E): -0.937 -0.389 -0.871 -1.790 -3.100 0.800 RESID 21 (T): 1.749 -0.410 -1.961 -1.179 -4.114 -0.163 RESID 22 (N): 6.060 -0.068 -3.498 -4.463 -3.954 -0.260 RESID 23 (E): -3.865 -0.508 ----- -1.300 -3.553 1.321 RESID 24 (K): -0.660 -0.331 -1.754 -3.000 -2.254 -0.490 RESID 25 (A): 2.360 -0.084 -1.394 -2.390 -1.895 -0.225 RESID 26 (L): -3.072 0.142 -2.595 -2.788 -1.970 0.190 RESID 27 (E): 0.794 -0.274 -2.429 -2.745 -2.146 0.315 RESID 28 (A): 1.906 -0.199 -1.137 -1.908 -3.048 0.280 RESID 29 (V): -3.549 0.064 -2.779 -4.160 -2.188 0.245 RESID 30 (F): -1.863 -0.540 -3.289 0.194 -4.284 0.237 RESID 31 (G): 0.474 ----- -2.935 -3.156 ----- -0.485 RESID 32 (K): -2.089 -0.127 -1.471 -3.013 -2.279 -0.919 RESID 33 (Y): -1.798 -0.600 -2.711 -1.201 -4.494 -0.280 RESID 34 (G): -2.114 ----- -3.555 -4.165 ----- -0.344 RESID 35 (R): -5.430 -0.697 -0.848 -0.124 -4.050 -0.693 RESID 36 (I): 2.499 -0.214 -1.937 -4.503 -2.014 0.016 RESID 37 (V): -2.275 -0.191 -1.881 -2.732 -2.434 0.407 RESID 38 (E): -0.783 -0.241 -3.639 -2.345 -2.376 -0.712 RESID 39 (V): 4.933 0.076 -3.438 -1.992 -3.452 0.227 RESID 40 (L): 0.954 -0.133 -2.783 -3.803 -3.146 0.489 RESID 41 (L): 2.119 -0.282 -3.186 -3.301 -2.721 0.567 RESID 42 (M): -0.526 -0.360 -2.483 -2.135 -5.946 -0.770 RESID 43 (K): 3.087 0.077 -1.490 -3.514 -2.681 0.149 RESID 44 (D): 0.754 -0.146 -2.170 -3.621 -2.649 -0.108 RESID 45 (R): 1.470 -0.160 -2.534 -1.752 -1.978 0.252 RESID 46 (E): -1.916 0.034 -2.023 -3.012 -1.882 0.219 RESID 47 (T): -3.623 -0.131 -0.039 -3.042 -1.103 0.243 RESID 48 (N): 1.034 0.003 -3.655 -2.546 -1.121 0.094 RESID 49 (K): -1.274 0.214 -2.764 -4.367 -1.735 -0.133 RESID 50 (S): -0.473 -0.454 -1.889 -2.551 -2.144 0.613 RESID 51 (R): -1.549 0.004 -2.788 -2.320 -1.734 0.685 RESID 52 (G): -0.761 ----- -3.668 -1.484 ----- 0.386 RESID 53 (F): -3.989 -0.295 -3.646 -2.243 -2.824 -0.260 RESID 54 (A): -2.781 0.204 -3.323 -4.269 0.130 0.102 RESID 55 (F): -4.839 0.792 0.424 -3.192 -2.828 0.542 RESID 56 (V): -2.257 0.762 -2.323 -2.333 -1.907 0.637 RESID 57 (T): 1.570 0.354 -2.157 -2.730 -3.408 1.443 RESID 58 (F): 10.836 -0.116 -3.304 -1.595 -4.667 0.355 RESID 59 (E): 0.013 -0.432 -2.819 -2.240 -2.610 -0.755 RESID 60 (S): -0.221 0.400 ----- -5.700 -3.167 1.597 RESID 61 (P): ----- -0.468 ----- -3.436 -2.524 ----- RESID 62 (A): -0.284 -0.064 -2.291 -3.146 -2.042 -0.463 RESID 63 (D): 1.268 -0.287 -3.618 -3.767 -2.567 -1.843 RESID 64 (A): -1.652 -0.483 -3.332 -2.881 -2.995 -0.572 RESID 65 (K): -2.384 -0.238 -1.893 -2.682 -3.103 -0.217 RESID 66 (D): 2.026 -0.274 -3.556 -2.662 -3.187 -0.595 RESID 67 (A): 0.827 -1.459 -2.104 -2.966 -0.917 -0.218 RESID 68 (A): -0.825 -0.392 -2.267 -1.822 -4.068 0.732 RESID 69 (R): -0.113 -0.331 -2.317 -1.914 -3.252 -0.220 RESID 70 (D): -3.455 0.079 -2.742 -2.933 -1.191 0.104 RESID 71 (M): -5.081 0.500 -0.755 -6.053 -3.158 0.064 RESID 72 (N): -1.243 -0.269 -2.420 -0.927 -3.109 -0.123 RESID 73 (G): 5.693 ----- -2.536 -2.841 ----- 0.608 RESID 74 (K): 2.851 -0.441 -2.491 -2.009 -4.731 0.035 RESID 75 (S): -2.333 -0.162 -1.253 -1.936 -3.758 -0.370 RESID 76 (L): -0.016 -0.274 -1.994 -2.656 -1.246 -0.145 RESID 77 (D): 1.495 -0.162 -2.828 -2.352 -3.071 0.259 RESID 78 (G): 0.569 ----- -3.106 -2.193 ----- 0.093 RESID 79 (K): -1.907 -0.115 -3.835 -3.668 -1.875 -0.375 RESID 80 (A): -3.604 -0.149 -2.105 -4.395 -4.070 -0.594 RESID 81 (I): 1.601 -0.011 -1.492 -1.616 -3.452 -0.553 RESID 82 (K): 1.427 -0.030 -2.396 -4.355 -2.521 0.050 RESID 83 (V): -4.112 0.137 -2.279 -3.338 -1.668 -0.645 RESID 84 (E): -3.395 -0.118 -2.374 -2.561 -1.302 -0.074 RESID 85 (Q): 3.155 -0.332 -2.378 -0.015 -3.244 0.071 RESID 86 (A): -4.396 0.408 -2.366 -2.949 -1.712 -0.433 RESID 87 (T): -3.907 -0.282 -1.798 -2.815 -3.334 0.498 RESID 88 (K): 2.132 -0.252 ----- -2.315 -3.760 -0.007 RESID 89 (P): ----- -0.320 -2.662 -3.310 -3.046 ----- RESID 90 (S): 2.049 -0.427 -1.231 -2.848 -4.181 0.410 RESID 91 (F): -0.568 -0.389 -2.659 -2.804 -4.172 -0.512 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 86 Average Difference: 0.052 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 82 Average Difference: 0.197 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 2.510 ppm Count: 85 Average Difference: 2.350 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 2.928 ppm Count: 90 Average Difference: 2.696 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 3.081 ppm Count: 82 Average Difference: 2.857 +/- 1.158 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 86 Average Difference: -0.044 +/- 0.568 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.246 0.350 RESID 2 (H): C 171.930 171.930 173.948 -2.018 RESID 2 (H): CA 52.879 52.879 56.240 -3.361 RESID 2 (H): CB 27.693 27.693 29.974 -2.281 RESID 3 (M): N 122.778 122.778 120.603 2.175 RESID 3 (M): HA 4.365 4.365 4.854 -0.489 RESID 3 (M): C 173.051 173.051 175.675 -2.624 RESID 3 (M): CA 52.457 52.457 55.383 -2.926 RESID 3 (M): CB 30.267 30.267 35.012 -4.745 RESID 3 (M): H 8.407 8.407 8.401 0.006 RESID 4 (V): N 121.985 121.985 123.142 -1.157 RESID 4 (V): HA 3.992 3.992 4.397 -0.405 RESID 4 (V): C 173.161 173.161 175.344 -2.183 RESID 4 (V): CA 59.189 59.189 62.377 -3.188 RESID 4 (V): CB 30.313 30.313 32.026 -1.712 RESID 4 (V): H 8.170 8.170 8.731 -0.561 RESID 5 (E): N 124.990 124.990 119.867 5.123 RESID 5 (E): HA 4.162 4.162 4.342 -0.180 RESID 5 (E): C 173.208 173.208 175.648 -2.440 RESID 5 (E): CA 53.271 53.271 56.226 -2.955 RESID 5 (E): CB 27.861 27.861 29.829 -1.968 RESID 5 (E): H 8.469 8.469 8.548 -0.079 RESID 6 (A): N 124.750 124.750 123.862 0.888 RESID 6 (A): HA 4.135 4.135 4.521 -0.386 RESID 6 (A): C 174.516 174.516 176.573 -2.057 RESID 6 (A): CA 49.571 49.571 51.406 -1.835 RESID 6 (A): CB 16.604 16.604 20.300 -3.696 RESID 6 (A): H 8.229 8.229 7.498 0.731 RESID 7 (D): N 119.477 119.477 119.962 -0.485 RESID 7 (D): HA 4.430 4.430 4.795 -0.365 RESID 7 (D): C 173.005 173.005 175.010 -2.005 RESID 7 (D): CA 51.032 51.032 53.518 -2.486 RESID 7 (D): CB 38.658 38.658 42.417 -3.760 RESID 7 (D): H 8.172 8.172 8.393 -0.221 RESID 8 (R): N 121.454 121.454 120.978 0.476 RESID 8 (R): HA 4.103 4.103 4.518 -0.415 RESID 8 (R): CA 54.708 54.708 54.779 -0.071 RESID 8 (R): CB 27.813 27.813 33.327 -5.513 RESID 8 (R): H 8.168 8.168 8.370 -0.202 RESID 9 (P): HA 4.413 4.413 4.667 -0.254 RESID 9 (P): C 174.662 174.662 176.636 -1.974 RESID 9 (P): CA 60.806 60.806 62.766 -1.960 RESID 9 (P): CB 29.471 29.471 32.697 -3.226 RESID 10 (G): N 108.287 108.287 108.132 0.155 RESID 10 (G): C 169.715 169.715 174.499 -4.784 RESID 10 (G): CA 42.529 42.529 45.370 -2.841 RESID 10 (G): H 8.769 8.769 8.109 0.660 RESID 11 (K): N 122.177 122.177 120.175 2.002 RESID 11 (K): HA 4.864 4.864 4.465 0.399 RESID 11 (K): C 172.419 172.419 176.369 -3.950 RESID 11 (K): CA 53.417 53.417 57.614 -4.197 RESID 11 (K): CB 32.058 32.058 33.302 -1.244 RESID 11 (K): H 7.753 7.753 7.863 -0.110 RESID 12 (L): N 127.116 127.116 121.072 6.044 RESID 12 (L): HA 4.939 4.939 4.746 0.193 RESID 12 (L): C 173.185 173.185 175.525 -2.340 RESID 12 (L): CA 50.301 50.301 53.152 -2.851 RESID 12 (L): CB 42.075 42.075 46.491 -4.416 RESID 12 (L): H 9.465 9.465 8.332 1.133 RESID 13 (F): N 122.922 122.922 120.164 2.758 RESID 13 (F): HA 4.712 4.712 4.960 -0.248 RESID 13 (F): C 170.330 170.330 173.166 -2.836 RESID 13 (F): CA 54.041 54.041 57.144 -3.103 RESID 13 (F): CB 38.520 38.520 44.030 -5.510 RESID 13 (F): H 9.213 9.213 8.757 0.456 RESID 14 (I): N 128.128 128.128 123.087 5.041 RESID 14 (I): HA 4.815 4.815 5.294 -0.479 RESID 14 (I): C 171.441 171.441 174.460 -3.019 RESID 14 (I): CA 55.411 55.411 59.796 -4.385 RESID 14 (I): CB 36.448 36.448 41.706 -5.258 RESID 14 (I): H 8.304 8.304 8.462 -0.158 RESID 15 (G): N 110.945 110.945 113.978 -3.033 RESID 15 (G): C 170.863 170.863 173.853 -2.990 RESID 15 (G): CA 40.913 40.913 45.276 -4.363 RESID 15 (G): H 8.965 8.965 9.080 -0.115 RESID 16 (G): N 107.025 107.025 110.268 -3.243 RESID 16 (G): C 172.134 172.134 173.494 -1.360 RESID 16 (G): CA 42.862 42.862 45.449 -2.587 RESID 16 (G): H 7.865 7.865 7.994 -0.129 RESID 17 (L): N 115.104 115.104 120.142 -5.038 RESID 17 (L): HA 3.912 3.912 4.337 -0.425 RESID 17 (L): C 176.024 176.024 176.402 -0.378 RESID 17 (L): CA 51.583 51.583 54.325 -2.743 RESID 17 (L): CB 40.169 40.169 42.075 -1.906 RESID 17 (L): H 7.521 7.521 7.849 -0.328 RESID 18 (N): N 120.666 120.666 117.270 3.396 RESID 18 (N): HA 4.386 4.386 4.673 -0.287 RESID 18 (N): C 176.199 176.199 176.304 -0.105 RESID 18 (N): CA 50.302 50.302 53.466 -3.164 RESID 18 (N): CB 35.692 35.692 40.085 -4.393 RESID 18 (N): H 9.528 9.528 8.294 1.234 RESID 19 (T): N 123.230 123.230 110.659 12.571 RESID 19 (T): HA 3.699 3.699 4.479 -0.780 RESID 19 (T): C 172.195 172.195 174.674 -2.479 RESID 19 (T): CA 62.512 62.512 63.528 -1.016 RESID 19 (T): CB 65.438 65.438 69.195 -3.757 RESID 19 (T): H 8.809 8.809 8.399 0.410 RESID 20 (E): N 118.055 118.055 121.227 -3.172 RESID 20 (E): HA 4.176 4.176 4.578 -0.402 RESID 20 (E): C 174.826 174.826 175.831 -1.005 RESID 20 (E): CA 53.181 53.181 54.495 -1.314 RESID 20 (E): CB 27.076 27.076 28.944 -1.867 RESID 20 (E): H 8.703 8.703 8.216 0.487 RESID 21 (T): N 119.209 119.209 116.418 2.791 RESID 21 (T): HA 3.930 3.930 4.372 -0.442 RESID 21 (T): C 171.688 171.688 173.179 -1.491 RESID 21 (T): CA 61.882 61.882 62.933 -1.051 RESID 21 (T): CB 65.397 65.397 69.858 -4.461 RESID 21 (T): H 7.514 7.514 8.059 -0.545 RESID 22 (N): N 126.624 126.624 119.178 7.446 RESID 22 (N): HA 4.769 4.769 4.937 -0.168 RESID 22 (N): C 172.032 172.032 175.886 -3.854 RESID 22 (N): CA 47.706 47.706 52.224 -4.518 RESID 22 (N): CB 37.373 37.373 41.983 -4.609 RESID 22 (N): H 8.031 8.031 8.355 -0.324 RESID 23 (E): N 118.056 118.056 122.539 -4.483 RESID 23 (E): HA 3.567 3.567 3.853 -0.286 RESID 23 (E): CA 58.784 58.784 61.082 -2.298 RESID 23 (E): CB 25.862 25.862 29.459 -3.596 RESID 23 (E): H 10.151 10.151 8.852 1.299 RESID 24 (K): N 118.897 118.897 117.090 1.807 RESID 24 (K): HA 4.005 4.005 4.329 -0.324 RESID 24 (K): C 176.843 176.843 177.474 -0.631 RESID 24 (K): CA 55.731 55.731 58.680 -2.949 RESID 24 (K): CB 29.371 29.371 32.033 -2.662 RESID 24 (K): H 7.839 7.839 8.399 -0.560 RESID 25 (A): N 123.210 123.210 122.056 1.154 RESID 25 (A): HA 4.169 4.169 4.210 -0.041 RESID 25 (A): C 178.048 178.048 179.951 -1.903 RESID 25 (A): CA 51.868 51.868 54.206 -2.337 RESID 25 (A): CB 16.139 16.139 18.773 -2.634 RESID 25 (A): H 7.827 7.827 7.377 0.450 RESID 26 (L): N 116.466 116.466 119.371 -2.905 RESID 26 (L): HA 4.024 4.024 3.810 0.214 RESID 26 (L): C 176.375 176.375 178.841 -2.466 RESID 26 (L): CA 54.958 54.958 57.728 -2.770 RESID 26 (L): CB 39.701 39.701 41.554 -1.853 RESID 26 (L): H 7.652 7.652 8.042 -0.390 RESID 27 (E): N 119.789 119.789 118.966 0.823 RESID 27 (E): HA 3.591 3.591 3.903 -0.312 RESID 27 (E): C 176.206 176.206 178.831 -2.625 RESID 27 (E): CA 57.072 57.072 59.607 -2.535 RESID 27 (E): CB 27.067 27.067 29.278 -2.211 RESID 27 (E): H 8.480 8.480 8.203 0.277 RESID 28 (A): N 120.599 120.599 121.696 -1.097 RESID 28 (A): HA 4.039 4.039 4.143 -0.104 RESID 28 (A): C 177.506 177.506 179.731 -2.225 RESID 28 (A): CA 51.907 51.907 54.919 -3.012 RESID 28 (A): CB 15.407 15.407 18.327 -2.920 RESID 28 (A): H 7.837 7.837 7.603 0.234 RESID 29 (V): N 115.536 115.536 118.051 -2.515 RESID 29 (V): HA 3.826 3.826 3.585 0.241 RESID 29 (V): C 174.998 174.998 177.768 -2.770 RESID 29 (V): CA 61.999 61.999 65.776 -3.777 RESID 29 (V): CB 29.878 29.878 31.141 -1.263 RESID 29 (V): H 7.626 7.626 7.468 0.158 RESID 30 (F): N 115.465 115.465 115.258 0.207 RESID 30 (F): HA 4.482 4.482 5.116 -0.634 RESID 30 (F): C 174.725 174.725 177.730 -3.005 RESID 30 (F): CA 59.628 59.628 58.275 1.353 RESID 30 (F): CB 35.394 35.394 39.809 -4.415 RESID 30 (F): H 8.514 8.514 7.772 0.742 RESID 31 (G): N 108.299 108.299 108.607 -0.308 RESID 31 (G): C 172.455 172.455 175.544 -3.089 RESID 31 (G): CA 43.505 43.505 46.756 -3.251 RESID 31 (G): H 8.294 8.294 8.278 0.016 RESID 32 (K): N 117.309 117.309 119.117 -1.808 RESID 32 (K): HA 3.926 3.926 4.043 -0.117 RESID 32 (K): C 174.779 174.779 175.789 -1.010 RESID 32 (K): CA 54.700 54.700 57.637 -2.937 RESID 32 (K): CB 28.935 28.935 30.883 -1.948 RESID 32 (K): H 6.846 6.846 7.980 -1.134 RESID 33 (Y): N 115.635 115.635 117.148 -1.513 RESID 33 (Y): HA 4.117 4.117 4.683 -0.566 RESID 33 (Y): C 171.935 171.935 174.246 -2.311 RESID 33 (Y): CA 56.609 56.609 58.169 -1.560 RESID 33 (Y): CB 35.735 35.735 40.758 -5.022 RESID 33 (Y): H 7.593 7.593 7.798 -0.205 RESID 34 (G): N 104.503 104.503 106.637 -2.134 RESID 34 (G): C 168.962 168.962 172.789 -3.827 RESID 34 (G): CA 41.563 41.563 45.546 -3.983 RESID 34 (G): H 7.253 7.253 7.499 -0.246 RESID 35 (R): N 116.679 116.679 121.962 -5.283 RESID 35 (R): HA 4.115 4.115 4.858 -0.743 RESID 35 (R): C 174.272 174.272 175.089 -0.817 RESID 35 (R): CA 54.785 54.785 54.836 -0.051 RESID 35 (R): CB 27.958 27.958 31.857 -3.899 RESID 35 (R): H 8.196 8.196 9.376 -1.180 RESID 36 (I): N 128.885 128.885 126.340 2.545 RESID 36 (I): HA 3.827 3.827 3.739 0.088 RESID 36 (I): C 173.725 173.725 175.709 -1.984 RESID 36 (I): CA 57.740 57.740 63.114 -5.374 RESID 36 (I): CB 37.006 37.006 38.562 -1.556 RESID 36 (I): H 8.760 8.760 8.759 0.001 RESID 37 (V): N 122.612 122.612 123.898 -1.286 RESID 37 (V): HA 4.083 4.083 4.332 -0.249 RESID 37 (V): C 172.917 172.917 174.472 -1.555 RESID 37 (V): CA 59.346 59.346 61.721 -2.375 RESID 37 (V): CB 30.375 30.375 33.694 -3.319 RESID 37 (V): H 8.751 8.751 8.842 -0.091 RESID 38 (E): N 118.683 118.683 119.219 -0.536 RESID 38 (E): HA 4.368 4.368 4.637 -0.269 RESID 38 (E): C 170.647 170.647 173.807 -3.160 RESID 38 (E): CA 53.636 53.636 54.992 -1.357 RESID 38 (E): CB 31.112 31.112 34.099 -2.987 RESID 38 (E): H 7.075 7.075 7.635 -0.560 RESID 39 (V): N 125.880 125.880 121.322 4.558 RESID 39 (V): HA 4.319 4.319 4.548 -0.229 RESID 39 (V): C 170.693 170.693 174.810 -4.117 RESID 39 (V): CA 59.056 59.056 61.917 -2.861 RESID 39 (V): CB 31.077 31.077 34.680 -3.603 RESID 39 (V): H 8.509 8.509 8.511 -0.002 RESID 40 (L): N 129.331 129.331 128.737 0.594 RESID 40 (L): HA 4.675 4.675 4.738 -0.063 RESID 40 (L): C 171.627 171.627 174.493 -2.866 RESID 40 (L): CA 50.744 50.744 53.594 -2.850 RESID 40 (L): CB 42.066 42.066 44.327 -2.261 RESID 40 (L): H 8.928 8.928 9.048 -0.120 RESID 41 (L): N 128.574 128.574 126.938 1.636 RESID 41 (L): HA 4.340 4.340 4.348 -0.008 RESID 41 (L): C 172.935 172.935 176.098 -3.163 RESID 41 (L): CA 50.876 50.876 54.412 -3.536 RESID 41 (L): CB 41.547 41.547 42.816 -1.269 RESID 41 (L): H 9.023 9.023 8.374 0.649 RESID 42 (M): N 125.617 125.617 126.561 -0.944 RESID 42 (M): HA 4.357 4.357 4.376 -0.019 RESID 42 (M): C 172.606 172.606 175.540 -2.934 RESID 42 (M): CA 51.857 51.857 54.460 -2.603 RESID 42 (M): CB 27.700 27.700 32.088 -4.388 RESID 42 (M): H 7.988 7.988 7.834 0.154 RESID 43 (K): N 121.956 121.956 121.641 0.315 RESID 43 (K): HA 4.759 4.759 4.779 -0.020 RESID 43 (K): C 173.591 173.591 175.073 -1.482 RESID 43 (K): CA 51.608 51.608 54.872 -3.264 RESID 43 (K): CB 33.447 33.447 36.491 -3.044 RESID 43 (K): H 8.289 8.289 8.051 0.238 RESID 44 (D): N 123.608 123.608 121.088 2.520 RESID 44 (D): HA 4.471 4.471 4.845 -0.374 RESID 44 (D): C 174.790 174.790 176.105 -1.315 RESID 44 (D): CA 51.279 51.279 53.602 -2.322 RESID 44 (D): CB 40.177 40.177 42.536 -2.359 RESID 44 (D): H 8.693 8.693 8.840 -0.147 RESID 45 (R): N 126.884 126.884 118.547 8.337 RESID 45 (R): HA 3.976 3.976 4.498 -0.522 RESID 45 (R): C 174.578 174.578 177.123 -2.545 RESID 45 (R): CA 55.637 55.637 56.333 -0.696 RESID 45 (R): CB 27.544 27.544 30.205 -2.661 RESID 45 (R): H 8.875 8.875 8.609 0.266 RESID 46 (E): N 117.313 117.313 121.734 -4.421 RESID 46 (E): HA 4.182 4.182 4.149 0.033 RESID 46 (E): C 175.625 175.625 177.314 -1.689 RESID 46 (E): CA 55.628 55.628 58.667 -3.039 RESID 46 (E): CB 27.597 27.597 30.016 -2.419 RESID 46 (E): H 8.561 8.561 8.335 0.226 RESID 47 (T): N 107.019 107.019 110.377 -3.358 RESID 47 (T): HA 4.277 4.277 4.387 -0.110 RESID 47 (T): C 173.242 173.242 173.202 0.040 RESID 47 (T): CA 58.709 58.709 61.922 -3.213 RESID 47 (T): CB 67.971 67.971 68.321 -0.350 RESID 47 (T): H 8.053 8.053 8.040 0.013 RESID 48 (N): N 117.468 117.468 116.118 1.350 RESID 48 (N): HA 4.335 4.335 4.296 0.039 RESID 48 (N): C 171.106 171.106 174.520 -3.414 RESID 48 (N): CA 52.130 52.130 54.483 -2.353 RESID 48 (N): CB 35.645 35.645 37.287 -1.642 RESID 48 (N): H 8.230 8.230 8.568 -0.338 RESID 49 (K): N 117.523 117.523 118.600 -1.077 RESID 49 (K): HA 4.296 4.296 4.083 0.213 RESID 49 (K): C 173.910 173.910 177.491 -3.581 RESID 49 (K): CA 52.763 52.763 57.323 -4.560 RESID 49 (K): CB 31.039 31.039 32.972 -1.933 RESID 49 (K): H 7.517 7.517 7.865 -0.348 RESID 50 (S): N 115.960 115.960 117.231 -1.271 RESID 50 (S): HA 4.197 4.197 4.389 -0.192 RESID 50 (S): C 173.417 173.417 175.029 -1.612 RESID 50 (S): CA 55.614 55.614 58.891 -3.277 RESID 50 (S): CB 61.524 61.524 63.692 -2.168 RESID 50 (S): H 8.705 8.705 8.314 0.391 RESID 51 (R): N 124.058 124.058 121.390 2.668 RESID 51 (R): HA 4.308 4.308 4.671 -0.363 RESID 51 (R): C 174.657 174.657 177.745 -3.088 RESID 51 (R): CA 53.393 53.393 54.273 -0.880 RESID 51 (R): CB 28.779 28.779 31.418 -2.639 RESID 51 (R): H 9.023 9.023 8.491 0.532 RESID 52 (G): N 106.703 106.703 109.761 -3.058 RESID 52 (G): C 168.863 168.863 173.641 -4.778 RESID 52 (G): CA 42.919 42.919 45.370 -2.450 RESID 52 (G): H 9.129 9.129 8.982 0.147 RESID 53 (F): N 112.307 112.307 117.549 -5.242 RESID 53 (F): HA 5.243 5.243 5.478 -0.235 RESID 53 (F): C 169.552 169.552 172.680 -3.128 RESID 53 (F): CA 52.095 52.095 54.258 -2.163 RESID 53 (F): CB 38.914 38.914 41.188 -2.274 RESID 53 (F): H 6.845 6.845 7.537 -0.692 RESID 54 (A): N 120.987 120.987 123.208 -2.221 RESID 54 (A): HA 4.894 4.894 4.878 0.016 RESID 54 (A): C 171.062 171.062 174.334 -3.272 RESID 54 (A): CA 47.049 47.049 50.782 -3.733 RESID 54 (A): CB 22.826 22.826 22.765 0.062 RESID 54 (A): H 8.970 8.970 8.819 0.151 RESID 55 (F): N 114.157 114.157 118.867 -4.710 RESID 55 (F): HA 5.768 5.768 4.729 1.039 RESID 55 (F): C 173.605 173.605 172.702 0.903 RESID 55 (F): CA 53.080 53.080 57.394 -4.314 RESID 55 (F): CB 40.029 40.029 43.028 -2.998 RESID 55 (F): H 8.837 8.837 8.137 0.700 RESID 56 (V): N 123.812 123.812 117.089 6.723 RESID 56 (V): HA 4.474 4.474 4.509 -0.035 RESID 56 (V): C 171.401 171.401 173.160 -1.759 RESID 56 (V): CA 57.848 57.848 59.462 -1.614 RESID 56 (V): CB 32.527 32.527 35.161 -2.634 RESID 56 (V): H 8.558 8.558 7.116 1.442 RESID 57 (T): N 123.000 123.000 118.935 4.065 RESID 57 (T): HA 4.974 4.974 4.488 0.486 RESID 57 (T): C 171.340 171.340 173.591 -2.251 RESID 57 (T): CA 58.659 58.659 61.471 -2.812 RESID 57 (T): CB 66.662 66.662 69.284 -2.622 RESID 57 (T): H 8.808 8.808 8.244 0.564 RESID 58 (F): N 128.385 128.385 125.251 3.134 RESID 58 (F): HA 4.683 4.683 4.450 0.233 RESID 58 (F): C 172.367 172.367 176.852 -4.485 RESID 58 (F): CA 55.449 55.449 58.546 -3.097 RESID 58 (F): CB 37.909 37.909 39.567 -1.658 RESID 58 (F): H 8.835 8.835 9.079 -0.244 RESID 59 (E): N 121.627 121.627 121.044 0.583 RESID 59 (E): HA 3.766 3.766 4.152 -0.386 RESID 59 (E): C 173.666 173.666 176.728 -3.062 RESID 59 (E): CA 56.293 56.293 58.577 -2.284 RESID 59 (E): CB 27.787 27.787 30.536 -2.749 RESID 59 (E): H 8.067 8.067 8.816 -0.749 RESID 60 (S): N 112.302 112.302 112.480 -0.178 RESID 60 (S): HA 5.163 5.163 4.754 0.409 RESID 60 (S): CA 50.137 50.137 56.177 -6.040 RESID 60 (S): CB 61.350 61.350 64.354 -3.004 RESID 60 (S): H 9.333 9.333 7.901 1.432 RESID 61 (P): HA 3.998 3.998 4.409 -0.411 RESID 61 (P): CA 61.850 61.850 64.922 -3.072 RESID 61 (P): CB 29.391 29.391 32.117 -2.726 RESID 62 (A): N 121.088 121.088 118.460 2.628 RESID 62 (A): HA 3.932 3.932 4.110 -0.178 RESID 62 (A): C 176.826 176.826 178.165 -1.339 RESID 62 (A): CA 52.266 52.266 53.751 -1.485 RESID 62 (A): CB 15.618 15.618 18.281 -2.663 RESID 62 (A): H 7.821 7.821 8.284 -0.463 RESID 63 (D): N 120.099 120.099 117.119 2.980 RESID 63 (D): HA 4.092 4.092 4.381 -0.289 RESID 63 (D): C 174.505 174.505 177.326 -2.821 RESID 63 (D): CA 53.809 53.809 56.739 -2.930 RESID 63 (D): CB 37.374 37.374 39.875 -2.501 RESID 63 (D): H 6.960 6.960 8.393 -1.433 RESID 64 (A): N 119.533 119.533 123.313 -3.780 RESID 64 (A): HA 3.141 3.141 2.993 0.148 RESID 64 (A): C 176.037 176.037 179.141 -3.104 RESID 64 (A): CA 51.399 51.399 54.730 -3.330 RESID 64 (A): CB 15.565 15.565 18.570 -3.005 RESID 64 (A): H 6.771 6.771 7.399 -0.628 RESID 65 (K): N 117.395 117.395 116.234 1.161 RESID 65 (K): HA 3.727 3.727 3.933 -0.206 RESID 65 (K): C 176.716 176.716 177.342 -0.626 RESID 65 (K): CA 56.684 56.684 58.935 -2.251 RESID 65 (K): CB 29.183 29.183 31.956 -2.773 RESID 65 (K): H 7.478 7.478 8.082 -0.604 RESID 66 (D): N 120.839 120.839 119.479 1.360 RESID 66 (D): HA 4.183 4.183 4.476 -0.293 RESID 66 (D): C 175.111 175.111 178.288 -3.177 RESID 66 (D): CA 54.430 54.430 56.556 -2.126 RESID 66 (D): CB 37.720 37.720 40.954 -3.234 RESID 66 (D): H 7.403 7.403 7.451 -0.048 RESID 67 (A): N 122.056 122.056 122.755 -0.699 RESID 67 (A): HA 2.160 2.160 3.516 -1.356 RESID 67 (A): C 176.448 176.448 178.698 -2.250 RESID 67 (A): CA 51.299 51.299 54.831 -3.532 RESID 67 (A): CB 17.253 17.253 18.036 -0.783 RESID 67 (A): H 7.737 7.737 7.647 0.090 RESID 68 (A): N 118.624 118.624 116.943 1.681 RESID 68 (A): HA 3.699 3.699 4.064 -0.365 RESID 68 (A): C 176.619 176.619 177.569 -0.950 RESID 68 (A): CA 52.280 52.280 53.093 -0.812 RESID 68 (A): CB 14.849 14.849 18.316 -3.467 RESID 68 (A): H 8.108 8.108 7.647 0.461 RESID 69 (R): N 116.265 116.265 116.509 -0.244 RESID 69 (R): HA 3.932 3.932 4.435 -0.503 RESID 69 (R): C 175.857 175.857 175.745 0.112 RESID 69 (R): CA 55.734 55.734 56.520 -0.786 RESID 69 (R): CB 27.249 27.249 31.231 -3.982 RESID 69 (R): H 7.599 7.599 7.458 0.141 RESID 70 (D): N 116.202 116.202 120.099 -3.897 RESID 70 (D): HA 4.555 4.555 4.668 -0.113 RESID 70 (D): C 174.867 174.867 176.552 -1.685 RESID 70 (D): CA 53.314 53.314 55.487 -2.173 RESID 70 (D): CB 39.839 39.839 43.123 -3.284 RESID 70 (D): H 7.657 7.657 7.671 -0.014 RESID 71 (M): N 111.561 111.561 118.261 -6.700 RESID 71 (M): HA 4.742 4.742 4.481 0.261 RESID 71 (M): C 175.174 175.174 175.483 -0.309 RESID 71 (M): CA 50.378 50.378 56.308 -5.930 RESID 71 (M): CB 29.047 29.047 33.632 -4.585 RESID 71 (M): H 8.069 8.069 7.597 0.472 RESID 72 (N): N 116.196 116.196 117.316 -1.120 RESID 72 (N): HA 4.281 4.281 4.658 -0.377 RESID 72 (N): C 173.812 173.812 177.450 -3.638 RESID 72 (N): CA 53.826 53.826 54.100 -0.274 RESID 72 (N): CB 35.885 35.885 38.438 -2.553 RESID 72 (N): H 7.442 7.442 7.567 -0.125 RESID 73 (G): N 116.956 116.956 109.359 7.597 RESID 73 (G): C 171.629 171.629 174.454 -2.825 RESID 73 (G): CA 43.091 43.091 46.478 -3.387 RESID 73 (G): H 8.884 8.884 9.035 -0.151 RESID 74 (K): N 120.829 120.829 119.679 1.150 RESID 74 (K): HA 4.240 4.240 4.357 -0.117 RESID 74 (K): C 172.132 172.132 175.229 -3.097 RESID 74 (K): CA 52.333 52.333 56.036 -3.703 RESID 74 (K): CB 30.131 30.131 33.444 -3.313 RESID 74 (K): H 7.797 7.797 7.698 0.099 RESID 75 (S): N 112.883 112.883 114.139 -1.256 RESID 75 (S): HA 4.940 4.940 5.179 -0.239 RESID 75 (S): C 171.838 171.838 173.619 -1.781 RESID 75 (S): CA 54.722 54.722 57.460 -2.738 RESID 75 (S): CB 61.242 61.242 64.668 -3.425 RESID 75 (S): H 8.037 8.037 8.228 -0.191 RESID 76 (L): N 127.669 127.669 124.430 3.239 RESID 76 (L): HA 4.436 4.436 4.701 -0.265 RESID 76 (L): C 173.849 173.849 175.952 -2.103 RESID 76 (L): CA 51.775 51.775 55.087 -3.312 RESID 76 (L): CB 41.886 41.886 44.742 -2.856 RESID 76 (L): H 8.988 8.988 8.693 0.295 RESID 77 (D): N 129.054 129.054 127.771 1.283 RESID 77 (D): HA 4.174 4.174 4.293 -0.119 RESID 77 (D): C 173.415 173.415 176.223 -2.808 RESID 77 (D): CA 52.876 52.876 55.136 -2.260 RESID 77 (D): CB 36.413 36.413 40.314 -3.901 RESID 77 (D): H 9.523 9.523 9.171 0.352 RESID 78 (G): N 101.915 101.915 104.022 -2.107 RESID 78 (G): C 170.989 170.989 173.867 -2.878 RESID 78 (G): CA 42.769 42.769 45.047 -2.278 RESID 78 (G): H 8.396 8.396 8.091 0.305 RESID 79 (K): N 119.791 119.791 121.463 -1.672 RESID 79 (K): HA 4.546 4.546 4.666 -0.120 RESID 79 (K): C 171.513 171.513 175.296 -3.783 RESID 79 (K): CA 50.277 50.277 53.855 -3.578 RESID 79 (K): CB 31.955 31.955 33.920 -1.965 RESID 79 (K): H 7.269 7.269 7.816 -0.547 RESID 80 (A): N 125.002 125.002 128.574 -3.572 RESID 80 (A): HA 4.365 4.365 4.504 -0.139 RESID 80 (A): C 175.007 175.007 177.165 -2.158 RESID 80 (A): CA 48.381 48.381 52.512 -4.131 RESID 80 (A): CB 15.215 15.215 18.975 -3.760 RESID 80 (A): H 8.235 8.235 8.824 -0.589 RESID 81 (I): N 119.947 119.947 119.666 0.281 RESID 81 (I): HA 4.614 4.614 4.607 0.007 RESID 81 (I): C 172.389 172.389 174.142 -1.753 RESID 81 (I): CA 57.921 57.921 59.898 -1.977 RESID 81 (I): CB 37.547 37.547 40.775 -3.228 RESID 81 (I): H 8.204 8.204 8.742 -0.538 RESID 82 (K): N 123.700 123.700 123.189 0.511 RESID 82 (K): HA 4.846 4.846 4.648 0.198 RESID 82 (K): C 172.571 172.571 175.108 -2.537 RESID 82 (K): CA 51.341 51.341 54.856 -3.515 RESID 82 (K): CB 31.948 31.948 32.930 -0.982 RESID 82 (K): H 8.460 8.460 8.718 -0.258 RESID 83 (V): N 123.707 123.707 125.631 -1.924 RESID 83 (V): HA 5.068 5.068 4.563 0.505 RESID 83 (V): C 171.831 171.831 176.309 -4.478 RESID 83 (V): CA 57.954 57.954 62.835 -4.881 RESID 83 (V): CB 31.979 31.979 31.835 0.144 RESID 83 (V): H 8.653 8.653 8.716 -0.063 RESID 84 (E): N 123.150 123.150 126.499 -3.349 RESID 84 (E): HA 4.684 4.684 4.816 -0.132 RESID 84 (E): C 172.141 172.141 174.811 -2.670 RESID 84 (E): CA 51.305 51.305 54.306 -3.001 RESID 84 (E): CB 31.690 31.690 33.944 -2.254 RESID 84 (E): H 8.977 8.977 9.206 -0.229 RESID 85 (Q): N 121.740 121.740 118.921 2.819 RESID 85 (Q): HA 4.249 4.249 4.656 -0.407 RESID 85 (Q): C 173.263 173.263 175.082 -1.819 RESID 85 (Q): CA 54.257 54.257 54.386 -0.129 RESID 85 (Q): CB 26.519 26.519 29.015 -2.496 RESID 85 (Q): H 8.835 8.835 8.793 0.042 RESID 86 (A): N 127.885 127.885 128.487 -0.602 RESID 86 (A): HA 4.434 4.434 4.299 0.135 RESID 86 (A): C 174.487 174.487 176.795 -2.308 RESID 86 (A): CA 50.016 50.016 52.872 -2.856 RESID 86 (A): CB 16.340 16.340 17.624 -1.284 RESID 86 (A): H 8.608 8.608 8.924 -0.316 RESID 87 (T): N 113.372 113.372 115.454 -2.082 RESID 87 (T): HA 4.339 4.339 4.516 -0.177 RESID 87 (T): C 171.331 171.331 173.093 -1.762 RESID 87 (T): CA 58.219 58.219 61.375 -3.156 RESID 87 (T): CB 67.397 67.397 69.728 -2.331 RESID 87 (T): H 8.271 8.271 8.291 -0.020 RESID 88 (K): N 123.502 123.502 120.687 2.815 RESID 88 (K): HA 4.473 4.473 4.835 -0.362 RESID 88 (K): CA 51.611 51.611 54.533 -2.922 RESID 88 (K): CB 29.867 29.867 33.062 -3.195 RESID 88 (K): H 8.203 8.203 8.129 0.074 RESID 89 (P): HA 4.194 4.194 4.459 -0.265 RESID 89 (P): C 173.726 173.726 176.520 -2.794 RESID 89 (P): CA 60.070 60.070 63.993 -3.923 RESID 89 (P): CB 29.315 29.315 32.138 -2.823 RESID 90 (S): N 115.260 115.260 113.170 2.090 RESID 90 (S): HA 4.229 4.229 4.618 -0.389 RESID 90 (S): C 171.123 171.123 173.016 -1.893 RESID 90 (S): CA 55.017 55.017 57.339 -2.322 RESID 90 (S): CB 60.977 60.977 65.223 -4.246 RESID 90 (S): H 7.991 7.991 7.720 0.271 RESID 91 (F): N 121.128 121.128 120.615 0.513 RESID 91 (F): HA 4.527 4.527 4.813 -0.286 RESID 91 (F): C 171.798 171.798 175.170 -3.372 RESID 91 (F): CA 54.467 54.467 56.926 -2.459 RESID 91 (F): CB 37.008 37.008 40.975 -3.967 RESID 91 (F): H 8.004 8.004 8.467 -0.463 N HA C CA CB H RESID 3 (M): 2.175 -0.489 -2.624 -2.926 -4.745 0.006 RESID 4 (V): -1.157 -0.405 -2.183 -3.188 -1.712 -0.561 RESID 5 (E): 5.123 -0.180 -2.440 -2.955 -1.968 -0.079 RESID 6 (A): 0.888 -0.386 -2.057 -1.835 -3.696 0.731 RESID 7 (D): -0.485 -0.365 -2.005 -2.486 -3.760 -0.221 RESID 8 (R): 0.476 -0.415 ----- -0.071 -5.513 -0.202 RESID 9 (P): ----- -0.254 -1.974 -1.960 -3.226 ----- RESID 10 (G): 0.155 ----- -4.784 -2.841 ----- 0.660 RESID 11 (K): 2.002 0.399 -3.950 -4.197 -1.244 -0.110 RESID 12 (L): 6.044 0.193 -2.340 -2.851 -4.416 1.133 RESID 13 (F): 2.758 -0.248 -2.836 -3.103 -5.510 0.456 RESID 14 (I): 5.041 -0.479 -3.019 -4.385 -5.258 -0.158 RESID 15 (G): -3.033 ----- -2.990 -4.363 ----- -0.115 RESID 16 (G): -3.243 ----- -1.360 -2.587 ----- -0.129 RESID 17 (L): -5.038 -0.425 -0.378 -2.743 -1.906 -0.328 RESID 18 (N): 3.396 -0.287 -0.105 -3.164 -4.393 1.234 RESID 19 (T): 12.571 -0.780 -2.479 -1.016 -3.757 0.410 RESID 20 (E): -3.172 -0.402 -1.005 -1.314 -1.867 0.487 RESID 21 (T): 2.791 -0.442 -1.491 -1.051 -4.461 -0.545 RESID 22 (N): 7.446 -0.168 -3.854 -4.518 -4.609 -0.324 RESID 23 (E): -4.483 -0.286 ----- -2.298 -3.596 1.299 RESID 24 (K): 1.807 -0.324 -0.631 -2.949 -2.662 -0.560 RESID 25 (A): 1.154 -0.041 -1.903 -2.337 -2.634 0.450 RESID 26 (L): -2.905 0.214 -2.466 -2.770 -1.853 -0.390 RESID 27 (E): 0.823 -0.312 -2.625 -2.535 -2.211 0.277 RESID 28 (A): -1.097 -0.104 -2.225 -3.012 -2.920 0.234 RESID 29 (V): -2.515 0.241 -2.770 -3.777 -1.263 0.158 RESID 30 (F): 0.207 -0.634 -3.005 1.353 -4.415 0.742 RESID 31 (G): -0.308 ----- -3.089 -3.251 ----- 0.016 RESID 32 (K): -1.808 -0.117 -1.010 -2.937 -1.948 -1.134 RESID 33 (Y): -1.513 -0.566 -2.311 -1.560 -5.022 -0.205 RESID 34 (G): -2.134 ----- -3.827 -3.983 ----- -0.246 RESID 35 (R): -5.283 -0.743 -0.817 -0.051 -3.899 -1.180 RESID 36 (I): 2.545 0.088 -1.984 -5.374 -1.556 0.001 RESID 37 (V): -1.286 -0.249 -1.555 -2.375 -3.319 -0.091 RESID 38 (E): -0.536 -0.269 -3.160 -1.357 -2.987 -0.560 RESID 39 (V): 4.558 -0.229 -4.117 -2.861 -3.603 -0.002 RESID 40 (L): 0.594 -0.063 -2.866 -2.850 -2.261 -0.120 RESID 41 (L): 1.636 -0.008 -3.163 -3.536 -1.269 0.649 RESID 42 (M): -0.944 -0.019 -2.934 -2.603 -4.388 0.154 RESID 43 (K): 0.315 -0.020 -1.482 -3.264 -3.044 0.238 RESID 44 (D): 2.520 -0.374 -1.315 -2.322 -2.359 -0.147 RESID 45 (R): 8.337 -0.522 -2.545 -0.696 -2.661 0.266 RESID 46 (E): -4.421 0.033 -1.689 -3.039 -2.419 0.226 RESID 47 (T): -3.358 -0.110 0.040 -3.213 -0.350 0.013 RESID 48 (N): 1.350 0.039 -3.414 -2.353 -1.642 -0.338 RESID 49 (K): -1.077 0.213 -3.581 -4.560 -1.933 -0.348 RESID 50 (S): -1.271 -0.192 -1.612 -3.277 -2.168 0.391 RESID 51 (R): 2.668 -0.363 -3.088 -0.880 -2.639 0.532 RESID 52 (G): -3.058 ----- -4.778 -2.450 ----- 0.147 RESID 53 (F): -5.242 -0.235 -3.128 -2.163 -2.274 -0.692 RESID 54 (A): -2.221 0.016 -3.272 -3.733 0.062 0.151 RESID 55 (F): -4.710 1.039 0.903 -4.314 -2.998 0.700 RESID 56 (V): 6.723 -0.035 -1.759 -1.614 -2.634 1.442 RESID 57 (T): 4.065 0.486 -2.251 -2.812 -2.622 0.564 RESID 58 (F): 3.134 0.233 -4.485 -3.097 -1.658 -0.244 RESID 59 (E): 0.583 -0.386 -3.062 -2.284 -2.749 -0.749 RESID 60 (S): -0.178 0.409 ----- -6.040 -3.004 1.432 RESID 61 (P): ----- -0.411 ----- -3.072 -2.726 ----- RESID 62 (A): 2.628 -0.178 -1.339 -1.485 -2.663 -0.463 RESID 63 (D): 2.980 -0.289 -2.821 -2.930 -2.501 -1.433 RESID 64 (A): -3.780 0.148 -3.104 -3.330 -3.005 -0.628 RESID 65 (K): 1.161 -0.206 -0.626 -2.251 -2.773 -0.604 RESID 66 (D): 1.360 -0.293 -3.177 -2.126 -3.234 -0.048 RESID 67 (A): -0.699 -1.356 -2.250 -3.532 -0.783 0.090 RESID 68 (A): 1.681 -0.365 -0.950 -0.812 -3.467 0.461 RESID 69 (R): -0.244 -0.503 0.112 -0.786 -3.982 0.141 RESID 70 (D): -3.897 -0.113 -1.685 -2.173 -3.284 -0.014 RESID 71 (M): -6.700 0.261 -0.309 -5.930 -4.585 0.472 RESID 72 (N): -1.120 -0.377 -3.638 -0.274 -2.553 -0.125 RESID 73 (G): 7.597 ----- -2.825 -3.387 ----- -0.151 RESID 74 (K): 1.150 -0.117 -3.097 -3.703 -3.313 0.099 RESID 75 (S): -1.256 -0.239 -1.781 -2.738 -3.425 -0.191 RESID 76 (L): 3.239 -0.265 -2.103 -3.312 -2.856 0.295 RESID 77 (D): 1.283 -0.119 -2.808 -2.260 -3.901 0.352 RESID 78 (G): -2.107 ----- -2.878 -2.278 ----- 0.305 RESID 79 (K): -1.672 -0.120 -3.783 -3.578 -1.965 -0.547 RESID 80 (A): -3.572 -0.139 -2.158 -4.131 -3.760 -0.589 RESID 81 (I): 0.281 0.007 -1.753 -1.977 -3.228 -0.538 RESID 82 (K): 0.511 0.198 -2.537 -3.515 -0.982 -0.258 RESID 83 (V): -1.924 0.505 -4.478 -4.881 0.144 -0.063 RESID 84 (E): -3.349 -0.132 -2.670 -3.001 -2.254 -0.229 RESID 85 (Q): 2.819 -0.407 -1.819 -0.129 -2.496 0.042 RESID 86 (A): -0.602 0.135 -2.308 -2.856 -1.284 -0.316 RESID 87 (T): -2.082 -0.177 -1.762 -3.156 -2.331 -0.020 RESID 88 (K): 2.815 -0.362 ----- -2.922 -3.195 0.074 RESID 89 (P): ----- -0.265 -2.794 -3.923 -2.823 ----- RESID 90 (S): 2.090 -0.389 -1.893 -2.322 -4.246 0.271 RESID 91 (F): 0.513 -0.286 -3.372 -2.459 -3.967 -0.463 DATA CS_STAT_INFO N RMS: 3.398 ppm Count: 86 Average Difference: -0.308 +/- 3.404 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 82 Average Difference: 0.169 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 2.602 ppm Count: 85 Average Difference: 2.347 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 3.001 ppm Count: 90 Average Difference: 2.726 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 3.100 ppm Count: 82 Average Difference: 2.862 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 86 Average Difference: -0.016 +/- 0.534 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.963 -0.367 RESID 2 (H): C 171.930 171.930 173.815 -1.885 RESID 2 (H): CA 52.879 52.879 55.098 -2.219 RESID 2 (H): CB 27.693 27.693 31.797 -4.104 RESID 3 (M): N 122.778 122.778 120.926 1.852 RESID 3 (M): HA 4.365 4.365 4.777 -0.412 RESID 3 (M): C 173.051 173.051 175.029 -1.978 RESID 3 (M): CA 52.457 52.457 55.226 -2.769 RESID 3 (M): CB 30.267 30.267 34.547 -4.280 RESID 3 (M): H 8.407 8.407 8.585 -0.178 RESID 4 (V): N 121.985 121.985 123.827 -1.842 RESID 4 (V): HA 3.992 3.992 4.314 -0.322 RESID 4 (V): C 173.161 173.161 174.937 -1.776 RESID 4 (V): CA 59.189 59.189 62.405 -3.216 RESID 4 (V): CB 30.313 30.313 32.027 -1.714 RESID 4 (V): H 8.170 8.170 8.649 -0.479 RESID 5 (E): N 124.990 124.990 124.787 0.203 RESID 5 (E): HA 4.162 4.162 4.671 -0.509 RESID 5 (E): C 173.208 173.208 175.455 -2.247 RESID 5 (E): CA 53.271 53.271 56.382 -3.111 RESID 5 (E): CB 27.861 27.861 30.119 -2.257 RESID 5 (E): H 8.469 8.469 8.571 -0.102 RESID 6 (A): N 124.750 124.750 126.313 -1.563 RESID 6 (A): HA 4.135 4.135 4.515 -0.380 RESID 6 (A): C 174.516 174.516 177.126 -2.610 RESID 6 (A): CA 49.571 49.571 51.417 -1.846 RESID 6 (A): CB 16.604 16.604 20.545 -3.941 RESID 6 (A): H 8.229 8.229 8.092 0.137 RESID 7 (D): N 119.477 119.477 118.781 0.696 RESID 7 (D): HA 4.430 4.430 4.525 -0.095 RESID 7 (D): C 173.005 173.005 175.253 -2.248 RESID 7 (D): CA 51.032 51.032 53.995 -2.963 RESID 7 (D): CB 38.658 38.658 40.142 -1.484 RESID 7 (D): H 8.172 8.172 8.328 -0.156 RESID 8 (R): N 121.454 121.454 120.902 0.552 RESID 8 (R): HA 4.103 4.103 4.796 -0.693 RESID 8 (R): CA 54.708 54.708 53.641 1.067 RESID 8 (R): CB 27.813 27.813 31.033 -3.220 RESID 8 (R): H 8.168 8.168 7.514 0.654 RESID 9 (P): HA 4.413 4.413 4.536 -0.123 RESID 9 (P): C 174.662 174.662 177.126 -2.464 RESID 9 (P): CA 60.806 60.806 62.763 -1.957 RESID 9 (P): CB 29.471 29.471 30.057 -0.586 RESID 10 (G): N 108.287 108.287 110.442 -2.155 RESID 10 (G): C 169.715 169.715 174.311 -4.596 RESID 10 (G): CA 42.529 42.529 45.557 -3.028 RESID 10 (G): H 8.769 8.769 8.211 0.558 RESID 11 (K): N 122.177 122.177 119.074 3.103 RESID 11 (K): HA 4.864 4.864 4.211 0.653 RESID 11 (K): C 172.419 172.419 175.975 -3.556 RESID 11 (K): CA 53.417 53.417 56.969 -3.552 RESID 11 (K): CB 32.058 32.058 33.265 -1.207 RESID 11 (K): H 7.753 7.753 7.860 -0.107 RESID 12 (L): N 127.116 127.116 122.154 4.962 RESID 12 (L): HA 4.939 4.939 4.740 0.199 RESID 12 (L): C 173.185 173.185 175.700 -2.515 RESID 12 (L): CA 50.301 50.301 52.226 -1.925 RESID 12 (L): CB 42.075 42.075 45.737 -3.662 RESID 12 (L): H 9.465 9.465 7.472 1.993 RESID 13 (F): N 122.922 122.922 119.194 3.728 RESID 13 (F): HA 4.712 4.712 4.903 -0.191 RESID 13 (F): C 170.330 170.330 173.475 -3.145 RESID 13 (F): CA 54.041 54.041 57.169 -3.128 RESID 13 (F): CB 38.520 38.520 43.267 -4.747 RESID 13 (F): H 9.213 9.213 8.438 0.775 RESID 14 (I): N 128.128 128.128 124.693 3.435 RESID 14 (I): HA 4.815 4.815 5.495 -0.680 RESID 14 (I): C 171.441 171.441 174.888 -3.447 RESID 14 (I): CA 55.411 55.411 59.681 -4.270 RESID 14 (I): CB 36.448 36.448 41.914 -5.466 RESID 14 (I): H 8.304 8.304 8.044 0.260 RESID 15 (G): N 110.945 110.945 111.747 -0.802 RESID 15 (G): C 170.863 170.863 173.806 -2.943 RESID 15 (G): CA 40.913 40.913 43.982 -3.069 RESID 15 (G): H 8.965 8.965 9.225 -0.260 RESID 16 (G): N 107.025 107.025 108.677 -1.652 RESID 16 (G): C 172.134 172.134 174.185 -2.051 RESID 16 (G): CA 42.862 42.862 45.039 -2.177 RESID 16 (G): H 7.865 7.865 8.710 -0.845 RESID 17 (L): N 115.104 115.104 119.640 -4.536 RESID 17 (L): HA 3.912 3.912 4.456 -0.544 RESID 17 (L): C 176.024 176.024 177.569 -1.545 RESID 17 (L): CA 51.583 51.583 54.140 -2.557 RESID 17 (L): CB 40.169 40.169 42.026 -1.857 RESID 17 (L): H 7.521 7.521 7.427 0.094 RESID 18 (N): N 120.666 120.666 117.673 2.993 RESID 18 (N): HA 4.386 4.386 4.716 -0.330 RESID 18 (N): C 176.199 176.199 176.302 -0.103 RESID 18 (N): CA 50.302 50.302 53.373 -3.071 RESID 18 (N): CB 35.692 35.692 39.571 -3.879 RESID 18 (N): H 9.528 9.528 8.589 0.939 RESID 19 (T): N 123.230 123.230 112.637 10.593 RESID 19 (T): HA 3.699 3.699 4.378 -0.679 RESID 19 (T): C 172.195 172.195 174.678 -2.483 RESID 19 (T): CA 62.512 62.512 63.977 -1.466 RESID 19 (T): CB 65.438 65.438 69.119 -3.681 RESID 19 (T): H 8.809 8.809 8.502 0.307 RESID 20 (E): N 118.055 118.055 120.381 -2.326 RESID 20 (E): HA 4.176 4.176 4.531 -0.355 RESID 20 (E): C 174.826 174.826 176.125 -1.299 RESID 20 (E): CA 53.181 53.181 55.517 -2.336 RESID 20 (E): CB 27.076 27.076 30.513 -3.437 RESID 20 (E): H 8.703 8.703 8.145 0.558 RESID 21 (T): N 119.209 119.209 116.346 2.863 RESID 21 (T): HA 3.930 3.930 4.478 -0.548 RESID 21 (T): C 171.688 171.688 173.189 -1.501 RESID 21 (T): CA 61.882 61.882 61.746 0.136 RESID 21 (T): CB 65.397 65.397 70.103 -4.706 RESID 21 (T): H 7.514 7.514 7.821 -0.307 RESID 22 (N): N 126.624 126.624 120.195 6.429 RESID 22 (N): HA 4.769 4.769 4.913 -0.144 RESID 22 (N): C 172.032 172.032 176.292 -4.260 RESID 22 (N): CA 47.706 47.706 52.332 -4.626 RESID 22 (N): CB 37.373 37.373 41.940 -4.567 RESID 22 (N): H 8.031 8.031 8.374 -0.343 RESID 23 (E): N 118.056 118.056 122.908 -4.852 RESID 23 (E): HA 3.567 3.567 3.986 -0.419 RESID 23 (E): CA 58.784 58.784 60.873 -2.089 RESID 23 (E): CB 25.862 25.862 29.583 -3.721 RESID 23 (E): H 10.151 10.151 8.879 1.272 RESID 24 (K): N 118.897 118.897 118.223 0.674 RESID 24 (K): HA 4.005 4.005 4.380 -0.375 RESID 24 (K): C 176.843 176.843 178.078 -1.235 RESID 24 (K): CA 55.731 55.731 58.869 -3.138 RESID 24 (K): CB 29.371 29.371 31.371 -2.000 RESID 24 (K): H 7.839 7.839 8.439 -0.600 RESID 25 (A): N 123.210 123.210 121.701 1.509 RESID 25 (A): HA 4.169 4.169 4.122 0.047 RESID 25 (A): C 178.048 178.048 179.342 -1.294 RESID 25 (A): CA 51.868 51.868 54.448 -2.580 RESID 25 (A): CB 16.139 16.139 18.860 -2.721 RESID 25 (A): H 7.827 7.827 7.478 0.349 RESID 26 (L): N 116.466 116.466 119.209 -2.743 RESID 26 (L): HA 4.024 4.024 3.887 0.137 RESID 26 (L): C 176.375 176.375 179.133 -2.758 RESID 26 (L): CA 54.958 54.958 57.956 -2.998 RESID 26 (L): CB 39.701 39.701 41.769 -2.067 RESID 26 (L): H 7.652 7.652 8.017 -0.365 RESID 27 (E): N 119.789 119.789 118.865 0.924 RESID 27 (E): HA 3.591 3.591 3.953 -0.362 RESID 27 (E): C 176.206 176.206 178.765 -2.559 RESID 27 (E): CA 57.072 57.072 59.664 -2.592 RESID 27 (E): CB 27.067 27.067 29.326 -2.259 RESID 27 (E): H 8.480 8.480 8.680 -0.200 RESID 28 (A): N 120.599 120.599 120.653 -0.054 RESID 28 (A): HA 4.039 4.039 4.288 -0.249 RESID 28 (A): C 177.506 177.506 179.007 -1.501 RESID 28 (A): CA 51.907 51.907 54.457 -2.550 RESID 28 (A): CB 15.407 15.407 18.472 -3.065 RESID 28 (A): H 7.837 7.837 7.551 0.286 RESID 29 (V): N 115.536 115.536 118.167 -2.631 RESID 29 (V): HA 3.826 3.826 3.775 0.051 RESID 29 (V): C 174.998 174.998 177.041 -2.043 RESID 29 (V): CA 61.999 61.999 65.266 -3.267 RESID 29 (V): CB 29.878 29.878 31.582 -1.704 RESID 29 (V): H 7.626 7.626 7.311 0.315 RESID 30 (F): N 115.465 115.465 113.715 1.750 RESID 30 (F): HA 4.482 4.482 5.142 -0.660 RESID 30 (F): C 174.725 174.725 177.940 -3.215 RESID 30 (F): CA 59.628 59.628 58.227 1.401 RESID 30 (F): CB 35.394 35.394 40.478 -5.084 RESID 30 (F): H 8.514 8.514 8.010 0.504 RESID 31 (G): N 108.299 108.299 109.142 -0.843 RESID 31 (G): C 172.455 172.455 175.494 -3.039 RESID 31 (G): CA 43.505 43.505 47.007 -3.502 RESID 31 (G): H 8.294 8.294 8.588 -0.294 RESID 32 (K): N 117.309 117.309 118.957 -1.648 RESID 32 (K): HA 3.926 3.926 4.068 -0.142 RESID 32 (K): C 174.779 174.779 176.566 -1.787 RESID 32 (K): CA 54.700 54.700 57.931 -3.231 RESID 32 (K): CB 28.935 28.935 30.836 -1.901 RESID 32 (K): H 6.846 6.846 8.455 -1.609 RESID 33 (Y): N 115.635 115.635 118.192 -2.557 RESID 33 (Y): HA 4.117 4.117 4.608 -0.491 RESID 33 (Y): C 171.935 171.935 175.443 -3.508 RESID 33 (Y): CA 56.609 56.609 58.285 -1.677 RESID 33 (Y): CB 35.735 35.735 40.019 -4.284 RESID 33 (Y): H 7.593 7.593 7.949 -0.356 RESID 34 (G): N 104.503 104.503 107.859 -3.356 RESID 34 (G): C 168.962 168.962 173.459 -4.497 RESID 34 (G): CA 41.563 41.563 45.417 -3.854 RESID 34 (G): H 7.253 7.253 7.803 -0.550 RESID 35 (R): N 116.679 116.679 122.290 -5.611 RESID 35 (R): HA 4.115 4.115 4.826 -0.711 RESID 35 (R): C 174.272 174.272 174.817 -0.545 RESID 35 (R): CA 54.785 54.785 54.484 0.301 RESID 35 (R): CB 27.958 27.958 32.341 -4.383 RESID 35 (R): H 8.196 8.196 9.127 -0.931 RESID 36 (I): N 128.885 128.885 124.823 4.062 RESID 36 (I): HA 3.827 3.827 4.160 -0.333 RESID 36 (I): C 173.725 173.725 175.635 -1.910 RESID 36 (I): CA 57.740 57.740 61.569 -3.829 RESID 36 (I): CB 37.006 37.006 38.945 -1.939 RESID 36 (I): H 8.760 8.760 8.620 0.140 RESID 37 (V): N 122.612 122.612 126.365 -3.753 RESID 37 (V): HA 4.083 4.083 4.299 -0.216 RESID 37 (V): C 172.917 172.917 174.711 -1.794 RESID 37 (V): CA 59.346 59.346 61.009 -1.663 RESID 37 (V): CB 30.375 30.375 33.591 -3.216 RESID 37 (V): H 8.751 8.751 8.380 0.371 RESID 38 (E): N 118.683 118.683 119.378 -0.695 RESID 38 (E): HA 4.368 4.368 4.536 -0.168 RESID 38 (E): C 170.647 170.647 173.957 -3.310 RESID 38 (E): CA 53.636 53.636 56.355 -2.719 RESID 38 (E): CB 31.112 31.112 32.822 -1.710 RESID 38 (E): H 7.075 7.075 7.427 -0.352 RESID 39 (V): N 125.880 125.880 123.612 2.268 RESID 39 (V): HA 4.319 4.319 4.153 0.166 RESID 39 (V): C 170.693 170.693 174.601 -3.908 RESID 39 (V): CA 59.056 59.056 62.182 -3.126 RESID 39 (V): CB 31.077 31.077 32.231 -1.154 RESID 39 (V): H 8.509 8.509 8.581 -0.072 RESID 40 (L): N 129.331 129.331 126.925 2.406 RESID 40 (L): HA 4.675 4.675 4.571 0.104 RESID 40 (L): C 171.627 171.627 174.564 -2.937 RESID 40 (L): CA 50.744 50.744 53.620 -2.877 RESID 40 (L): CB 42.066 42.066 41.173 0.893 RESID 40 (L): H 8.928 8.928 8.744 0.184 RESID 41 (L): N 128.574 128.574 126.016 2.558 RESID 41 (L): HA 4.340 4.340 4.416 -0.076 RESID 41 (L): C 172.935 172.935 175.812 -2.877 RESID 41 (L): CA 50.876 50.876 54.020 -3.144 RESID 41 (L): CB 41.547 41.547 43.339 -1.792 RESID 41 (L): H 9.023 9.023 7.839 1.184 RESID 42 (M): N 125.617 125.617 125.112 0.505 RESID 42 (M): HA 4.357 4.357 4.271 0.086 RESID 42 (M): C 172.606 172.606 175.199 -2.593 RESID 42 (M): CA 51.857 51.857 54.297 -2.440 RESID 42 (M): CB 27.700 27.700 30.896 -3.196 RESID 42 (M): H 7.988 7.988 8.124 -0.136 RESID 43 (K): N 121.956 121.956 122.957 -1.001 RESID 43 (K): HA 4.759 4.759 4.805 -0.046 RESID 43 (K): C 173.591 173.591 175.675 -2.084 RESID 43 (K): CA 51.608 51.608 54.746 -3.138 RESID 43 (K): CB 33.447 33.447 36.017 -2.570 RESID 43 (K): H 8.289 8.289 8.045 0.244 RESID 44 (D): N 123.608 123.608 120.625 2.983 RESID 44 (D): HA 4.471 4.471 4.536 -0.065 RESID 44 (D): C 174.790 174.790 176.934 -2.144 RESID 44 (D): CA 51.279 51.279 54.821 -3.542 RESID 44 (D): CB 40.177 40.177 42.206 -2.029 RESID 44 (D): H 8.693 8.693 8.698 -0.005 RESID 45 (R): N 126.884 126.884 118.452 8.432 RESID 45 (R): HA 3.976 3.976 4.462 -0.486 RESID 45 (R): C 174.578 174.578 176.897 -2.319 RESID 45 (R): CA 55.637 55.637 56.637 -1.000 RESID 45 (R): CB 27.544 27.544 30.395 -2.851 RESID 45 (R): H 8.875 8.875 8.545 0.330 RESID 46 (E): N 117.313 117.313 122.045 -4.732 RESID 46 (E): HA 4.182 4.182 4.256 -0.074 RESID 46 (E): C 175.625 175.625 176.686 -1.061 RESID 46 (E): CA 55.628 55.628 58.191 -2.563 RESID 46 (E): CB 27.597 27.597 30.228 -2.631 RESID 46 (E): H 8.561 8.561 8.815 -0.254 RESID 47 (T): N 107.019 107.019 112.288 -5.269 RESID 47 (T): HA 4.277 4.277 4.609 -0.332 RESID 47 (T): C 173.242 173.242 172.886 0.356 RESID 47 (T): CA 58.709 58.709 61.858 -3.149 RESID 47 (T): CB 67.971 67.971 68.668 -0.697 RESID 47 (T): H 8.053 8.053 7.952 0.101 RESID 48 (N): N 117.468 117.468 116.269 1.199 RESID 48 (N): HA 4.335 4.335 4.305 0.030 RESID 48 (N): C 171.106 171.106 174.740 -3.634 RESID 48 (N): CA 52.130 52.130 54.189 -2.059 RESID 48 (N): CB 35.645 35.645 37.377 -1.732 RESID 48 (N): H 8.230 8.230 8.426 -0.196 RESID 49 (K): N 117.523 117.523 117.636 -0.113 RESID 49 (K): HA 4.296 4.296 4.265 0.031 RESID 49 (K): C 173.910 173.910 177.433 -3.523 RESID 49 (K): CA 52.763 52.763 57.203 -4.440 RESID 49 (K): CB 31.039 31.039 33.296 -2.257 RESID 49 (K): H 7.517 7.517 7.846 -0.329 RESID 50 (S): N 115.960 115.960 116.946 -0.986 RESID 50 (S): HA 4.197 4.197 4.720 -0.523 RESID 50 (S): C 173.417 173.417 175.143 -1.726 RESID 50 (S): CA 55.614 55.614 57.966 -2.352 RESID 50 (S): CB 61.524 61.524 64.091 -2.567 RESID 50 (S): H 8.705 8.705 8.462 0.243 RESID 51 (R): N 124.058 124.058 120.046 4.012 RESID 51 (R): HA 4.308 4.308 4.521 -0.213 RESID 51 (R): C 174.657 174.657 177.461 -2.804 RESID 51 (R): CA 53.393 53.393 55.225 -1.832 RESID 51 (R): CB 28.779 28.779 30.729 -1.950 RESID 51 (R): H 9.023 9.023 8.452 0.571 RESID 52 (G): N 106.703 106.703 108.349 -1.646 RESID 52 (G): C 168.863 168.863 173.431 -4.568 RESID 52 (G): CA 42.919 42.919 45.548 -2.629 RESID 52 (G): H 9.129 9.129 8.808 0.321 RESID 53 (F): N 112.307 112.307 115.329 -3.022 RESID 53 (F): HA 5.243 5.243 5.380 -0.137 RESID 53 (F): C 169.552 169.552 172.672 -3.120 RESID 53 (F): CA 52.095 52.095 54.478 -2.383 RESID 53 (F): CB 38.914 38.914 41.202 -2.288 RESID 53 (F): H 6.845 6.845 7.507 -0.662 RESID 54 (A): N 120.987 120.987 121.001 -0.014 RESID 54 (A): HA 4.894 4.894 4.525 0.369 RESID 54 (A): C 171.062 171.062 174.464 -3.402 RESID 54 (A): CA 47.049 47.049 50.642 -3.593 RESID 54 (A): CB 22.826 22.826 22.801 0.025 RESID 54 (A): H 8.970 8.970 8.729 0.241 RESID 55 (F): N 114.157 114.157 119.956 -5.799 RESID 55 (F): HA 5.768 5.768 4.737 1.031 RESID 55 (F): C 173.605 173.605 172.796 0.809 RESID 55 (F): CA 53.080 53.080 57.304 -4.224 RESID 55 (F): CB 40.029 40.029 41.945 -1.916 RESID 55 (F): H 8.837 8.837 8.245 0.592 RESID 56 (V): N 123.812 123.812 126.501 -2.689 RESID 56 (V): HA 4.474 4.474 4.456 0.018 RESID 56 (V): C 171.401 171.401 174.479 -3.078 RESID 56 (V): CA 57.848 57.848 60.529 -2.681 RESID 56 (V): CB 32.527 32.527 34.999 -2.473 RESID 56 (V): H 8.558 8.558 7.849 0.709 RESID 57 (T): N 123.000 123.000 118.453 4.547 RESID 57 (T): HA 4.974 4.974 4.849 0.125 RESID 57 (T): C 171.340 171.340 172.944 -1.604 RESID 57 (T): CA 58.659 58.659 60.889 -2.229 RESID 57 (T): CB 66.662 66.662 71.617 -4.955 RESID 57 (T): H 8.808 8.808 8.194 0.614 RESID 58 (F): N 128.385 128.385 123.480 4.905 RESID 58 (F): HA 4.683 4.683 4.978 -0.295 RESID 58 (F): C 172.367 172.367 176.127 -3.760 RESID 58 (F): CA 55.449 55.449 56.328 -0.879 RESID 58 (F): CB 37.909 37.909 41.425 -3.516 RESID 58 (F): H 8.835 8.835 9.085 -0.250 RESID 59 (E): N 121.627 121.627 124.466 -2.839 RESID 59 (E): HA 3.766 3.766 4.092 -0.326 RESID 59 (E): C 173.666 173.666 176.692 -3.026 RESID 59 (E): CA 56.293 56.293 59.443 -3.150 RESID 59 (E): CB 27.787 27.787 30.303 -2.517 RESID 59 (E): H 8.067 8.067 8.679 -0.612 RESID 60 (S): N 112.302 112.302 113.358 -1.056 RESID 60 (S): HA 5.163 5.163 4.785 0.378 RESID 60 (S): CA 50.137 50.137 56.466 -6.329 RESID 60 (S): CB 61.350 61.350 63.684 -2.334 RESID 60 (S): H 9.333 9.333 8.055 1.278 RESID 61 (P): HA 3.998 3.998 4.411 -0.413 RESID 61 (P): CA 61.850 61.850 65.037 -3.187 RESID 61 (P): CB 29.391 29.391 32.074 -2.683 RESID 62 (A): N 121.088 121.088 118.678 2.410 RESID 62 (A): HA 3.932 3.932 4.269 -0.337 RESID 62 (A): C 176.826 176.826 179.280 -2.454 RESID 62 (A): CA 52.266 52.266 53.550 -1.284 RESID 62 (A): CB 15.618 15.618 18.196 -2.578 RESID 62 (A): H 7.821 7.821 8.226 -0.405 RESID 63 (D): N 120.099 120.099 121.202 -1.103 RESID 63 (D): HA 4.092 4.092 4.387 -0.295 RESID 63 (D): C 174.505 174.505 177.178 -2.673 RESID 63 (D): CA 53.809 53.809 56.761 -2.952 RESID 63 (D): CB 37.374 37.374 40.807 -3.433 RESID 63 (D): H 6.960 6.960 7.510 -0.550 RESID 64 (A): N 119.533 119.533 122.216 -2.683 RESID 64 (A): HA 3.141 3.141 3.174 -0.033 RESID 64 (A): C 176.037 176.037 179.218 -3.181 RESID 64 (A): CA 51.399 51.399 54.970 -3.571 RESID 64 (A): CB 15.565 15.565 18.389 -2.824 RESID 64 (A): H 6.771 6.771 7.348 -0.577 RESID 65 (K): N 117.395 117.395 116.809 0.586 RESID 65 (K): HA 3.727 3.727 3.921 -0.194 RESID 65 (K): C 176.716 176.716 177.766 -1.050 RESID 65 (K): CA 56.684 56.684 59.091 -2.407 RESID 65 (K): CB 29.183 29.183 31.945 -2.762 RESID 65 (K): H 7.478 7.478 7.865 -0.387 RESID 66 (D): N 120.839 120.839 119.362 1.477 RESID 66 (D): HA 4.183 4.183 4.563 -0.380 RESID 66 (D): C 175.111 175.111 178.555 -3.444 RESID 66 (D): CA 54.430 54.430 56.851 -2.421 RESID 66 (D): CB 37.720 37.720 41.415 -3.695 RESID 66 (D): H 7.403 7.403 7.533 -0.130 RESID 67 (A): N 122.056 122.056 123.365 -1.309 RESID 67 (A): HA 2.160 2.160 3.222 -1.062 RESID 67 (A): C 176.448 176.448 178.411 -1.963 RESID 67 (A): CA 51.299 51.299 54.704 -3.405 RESID 67 (A): CB 17.253 17.253 17.728 -0.475 RESID 67 (A): H 7.737 7.737 8.112 -0.375 RESID 68 (A): N 118.624 118.624 117.794 0.830 RESID 68 (A): HA 3.699 3.699 4.034 -0.335 RESID 68 (A): C 176.619 176.619 177.861 -1.242 RESID 68 (A): CA 52.280 52.280 53.877 -1.597 RESID 68 (A): CB 14.849 14.849 18.557 -3.708 RESID 68 (A): H 8.108 8.108 7.694 0.414 RESID 69 (R): N 116.265 116.265 115.651 0.614 RESID 69 (R): HA 3.932 3.932 4.429 -0.497 RESID 69 (R): C 175.857 175.857 175.459 0.398 RESID 69 (R): CA 55.734 55.734 55.817 -0.083 RESID 69 (R): CB 27.249 27.249 30.292 -3.043 RESID 69 (R): H 7.599 7.599 7.419 0.180 RESID 70 (D): N 116.202 116.202 119.639 -3.437 RESID 70 (D): HA 4.555 4.555 4.804 -0.249 RESID 70 (D): C 174.867 174.867 176.364 -1.497 RESID 70 (D): CA 53.314 53.314 55.434 -2.120 RESID 70 (D): CB 39.839 39.839 42.490 -2.651 RESID 70 (D): H 7.657 7.657 7.792 -0.135 RESID 71 (M): N 111.561 111.561 118.693 -7.132 RESID 71 (M): HA 4.742 4.742 4.459 0.283 RESID 71 (M): C 175.174 175.174 175.924 -0.750 RESID 71 (M): CA 50.378 50.378 56.555 -6.177 RESID 71 (M): CB 29.047 29.047 33.206 -4.159 RESID 71 (M): H 8.069 8.069 8.056 0.013 RESID 72 (N): N 116.196 116.196 118.209 -2.013 RESID 72 (N): HA 4.281 4.281 4.602 -0.321 RESID 72 (N): C 173.812 173.812 176.093 -2.281 RESID 72 (N): CA 53.826 53.826 54.308 -0.482 RESID 72 (N): CB 35.885 35.885 38.450 -2.565 RESID 72 (N): H 7.442 7.442 7.728 -0.286 RESID 73 (G): N 116.956 116.956 105.266 11.690 RESID 73 (G): C 171.629 171.629 174.942 -3.313 RESID 73 (G): CA 43.091 43.091 46.112 -3.021 RESID 73 (G): H 8.884 8.884 8.686 0.198 RESID 74 (K): N 120.829 120.829 119.866 0.963 RESID 74 (K): HA 4.240 4.240 4.443 -0.203 RESID 74 (K): C 172.132 172.132 175.850 -3.718 RESID 74 (K): CA 52.333 52.333 56.000 -3.667 RESID 74 (K): CB 30.131 30.131 34.078 -3.947 RESID 74 (K): H 7.797 7.797 7.378 0.419 RESID 75 (S): N 112.883 112.883 115.365 -2.482 RESID 75 (S): HA 4.940 4.940 5.238 -0.298 RESID 75 (S): C 171.838 171.838 173.520 -1.682 RESID 75 (S): CA 54.722 54.722 56.405 -1.683 RESID 75 (S): CB 61.242 61.242 64.650 -3.408 RESID 75 (S): H 8.037 8.037 8.396 -0.359 RESID 76 (L): N 127.669 127.669 125.361 2.308 RESID 76 (L): HA 4.436 4.436 4.694 -0.259 RESID 76 (L): C 173.849 173.849 175.999 -2.150 RESID 76 (L): CA 51.775 51.775 55.508 -3.733 RESID 76 (L): CB 41.886 41.886 44.281 -2.395 RESID 76 (L): H 8.988 8.988 8.418 0.570 RESID 77 (D): N 129.054 129.054 126.669 2.385 RESID 77 (D): HA 4.174 4.174 4.326 -0.152 RESID 77 (D): C 173.415 173.415 176.413 -2.998 RESID 77 (D): CA 52.876 52.876 55.438 -2.562 RESID 77 (D): CB 36.413 36.413 40.045 -3.632 RESID 77 (D): H 9.523 9.523 9.278 0.245 RESID 78 (G): N 101.915 101.915 103.502 -1.587 RESID 78 (G): C 170.989 170.989 174.114 -3.125 RESID 78 (G): CA 42.769 42.769 45.257 -2.488 RESID 78 (G): H 8.396 8.396 8.350 0.046 RESID 79 (K): N 119.791 119.791 121.972 -2.181 RESID 79 (K): HA 4.546 4.546 4.593 -0.047 RESID 79 (K): C 171.513 171.513 175.493 -3.980 RESID 79 (K): CA 50.277 50.277 53.756 -3.479 RESID 79 (K): CB 31.955 31.955 32.975 -1.020 RESID 79 (K): H 7.269 7.269 7.727 -0.458 RESID 80 (A): N 125.002 125.002 129.999 -4.997 RESID 80 (A): HA 4.365 4.365 4.514 -0.149 RESID 80 (A): C 175.007 175.007 177.487 -2.480 RESID 80 (A): CA 48.381 48.381 52.263 -3.882 RESID 80 (A): CB 15.215 15.215 18.226 -3.011 RESID 80 (A): H 8.235 8.235 8.914 -0.679 RESID 81 (I): N 119.947 119.947 120.462 -0.515 RESID 81 (I): HA 4.614 4.614 4.826 -0.212 RESID 81 (I): C 172.389 172.389 175.072 -2.683 RESID 81 (I): CA 57.921 57.921 60.698 -2.777 RESID 81 (I): CB 37.547 37.547 39.635 -2.088 RESID 81 (I): H 8.204 8.204 8.245 -0.041 RESID 82 (K): N 123.700 123.700 121.740 1.960 RESID 82 (K): HA 4.846 4.846 4.676 0.170 RESID 82 (K): C 172.571 172.571 174.561 -1.990 RESID 82 (K): CA 51.341 51.341 55.292 -3.951 RESID 82 (K): CB 31.948 31.948 35.297 -3.349 RESID 82 (K): H 8.460 8.460 8.765 -0.305 RESID 83 (V): N 123.707 123.707 125.726 -2.019 RESID 83 (V): HA 5.068 5.068 5.163 -0.095 RESID 83 (V): C 171.831 171.831 175.531 -3.700 RESID 83 (V): CA 57.954 57.954 60.568 -2.614 RESID 83 (V): CB 31.979 31.979 32.444 -0.465 RESID 83 (V): H 8.653 8.653 8.543 0.110 RESID 84 (E): N 123.150 123.150 125.798 -2.648 RESID 84 (E): HA 4.684 4.684 4.791 -0.107 RESID 84 (E): C 172.141 172.141 174.518 -2.377 RESID 84 (E): CA 51.305 51.305 53.782 -2.477 RESID 84 (E): CB 31.690 31.690 33.340 -1.651 RESID 84 (E): H 8.977 8.977 9.107 -0.130 RESID 85 (Q): N 121.740 121.740 118.519 3.221 RESID 85 (Q): HA 4.249 4.249 4.602 -0.353 RESID 85 (Q): C 173.263 173.263 176.121 -2.858 RESID 85 (Q): CA 54.257 54.257 54.605 -0.347 RESID 85 (Q): CB 26.519 26.519 29.871 -3.352 RESID 85 (Q): H 8.835 8.835 8.663 0.172 RESID 86 (A): N 127.885 127.885 131.235 -3.350 RESID 86 (A): HA 4.434 4.434 4.524 -0.090 RESID 86 (A): C 174.487 174.487 176.695 -2.208 RESID 86 (A): CA 50.016 50.016 52.066 -2.050 RESID 86 (A): CB 16.340 16.340 17.598 -1.258 RESID 86 (A): H 8.608 8.608 8.936 -0.328 RESID 87 (T): N 113.372 113.372 114.312 -0.940 RESID 87 (T): HA 4.339 4.339 4.480 -0.141 RESID 87 (T): C 171.331 171.331 173.921 -2.590 RESID 87 (T): CA 58.219 58.219 61.265 -3.046 RESID 87 (T): CB 67.397 67.397 70.300 -2.903 RESID 87 (T): H 8.271 8.271 7.824 0.447 RESID 88 (K): N 123.502 123.502 120.684 2.818 RESID 88 (K): HA 4.473 4.473 4.763 -0.290 RESID 88 (K): CA 51.611 51.611 53.575 -1.964 RESID 88 (K): CB 29.867 29.867 32.653 -2.786 RESID 88 (K): H 8.203 8.203 8.226 -0.023 RESID 89 (P): HA 4.194 4.194 4.569 -0.375 RESID 89 (P): C 173.726 173.726 176.490 -2.764 RESID 89 (P): CA 60.070 60.070 63.838 -3.768 RESID 89 (P): CB 29.315 29.315 32.269 -2.954 RESID 90 (S): N 115.260 115.260 113.332 1.928 RESID 90 (S): HA 4.229 4.229 4.677 -0.448 RESID 90 (S): C 171.123 171.123 172.716 -1.593 RESID 90 (S): CA 55.017 55.017 57.621 -2.604 RESID 90 (S): CB 60.977 60.977 64.615 -3.638 RESID 90 (S): H 7.991 7.991 7.812 0.179 RESID 91 (F): N 121.128 121.128 118.455 2.673 RESID 91 (F): HA 4.527 4.527 4.909 -0.382 RESID 91 (F): C 171.798 171.798 174.921 -3.123 RESID 91 (F): CA 54.467 54.467 57.456 -2.989 RESID 91 (F): CB 37.008 37.008 41.081 -4.073 RESID 91 (F): H 8.004 8.004 8.003 0.001 N HA C CA CB H RESID 3 (M): 1.852 -0.412 -1.978 -2.769 -4.280 -0.178 RESID 4 (V): -1.842 -0.322 -1.776 -3.216 -1.714 -0.479 RESID 5 (E): 0.203 -0.509 -2.247 -3.111 -2.257 -0.102 RESID 6 (A): -1.563 -0.380 -2.610 -1.846 -3.941 0.137 RESID 7 (D): 0.696 -0.095 -2.248 -2.963 -1.484 -0.156 RESID 8 (R): 0.552 -0.693 ----- 1.067 -3.220 0.654 RESID 9 (P): ----- -0.123 -2.464 -1.957 -0.586 ----- RESID 10 (G): -2.155 ----- -4.596 -3.028 ----- 0.558 RESID 11 (K): 3.103 0.653 -3.556 -3.552 -1.207 -0.107 RESID 12 (L): 4.962 0.199 -2.515 -1.925 -3.662 1.993 RESID 13 (F): 3.728 -0.191 -3.145 -3.128 -4.747 0.775 RESID 14 (I): 3.435 -0.680 -3.447 -4.270 -5.466 0.260 RESID 15 (G): -0.802 ----- -2.943 -3.069 ----- -0.260 RESID 16 (G): -1.652 ----- -2.051 -2.177 ----- -0.845 RESID 17 (L): -4.536 -0.544 -1.545 -2.557 -1.857 0.094 RESID 18 (N): 2.993 -0.330 -0.103 -3.071 -3.879 0.939 RESID 19 (T): 10.593 -0.679 -2.483 -1.466 -3.681 0.307 RESID 20 (E): -2.326 -0.355 -1.299 -2.336 -3.437 0.558 RESID 21 (T): 2.863 -0.548 -1.501 0.136 -4.706 -0.307 RESID 22 (N): 6.429 -0.144 -4.260 -4.626 -4.567 -0.343 RESID 23 (E): -4.852 -0.419 ----- -2.089 -3.721 1.272 RESID 24 (K): 0.674 -0.375 -1.235 -3.138 -2.000 -0.600 RESID 25 (A): 1.509 0.047 -1.294 -2.580 -2.721 0.349 RESID 26 (L): -2.743 0.137 -2.758 -2.998 -2.067 -0.365 RESID 27 (E): 0.924 -0.362 -2.559 -2.592 -2.259 -0.200 RESID 28 (A): -0.054 -0.249 -1.501 -2.550 -3.065 0.286 RESID 29 (V): -2.631 0.051 -2.043 -3.267 -1.704 0.315 RESID 30 (F): 1.750 -0.660 -3.215 1.401 -5.084 0.504 RESID 31 (G): -0.843 ----- -3.039 -3.502 ----- -0.294 RESID 32 (K): -1.648 -0.142 -1.787 -3.231 -1.901 -1.609 RESID 33 (Y): -2.557 -0.491 -3.508 -1.677 -4.284 -0.356 RESID 34 (G): -3.356 ----- -4.497 -3.854 ----- -0.550 RESID 35 (R): -5.611 -0.711 -0.545 0.301 -4.383 -0.931 RESID 36 (I): 4.062 -0.333 -1.910 -3.829 -1.939 0.140 RESID 37 (V): -3.753 -0.216 -1.794 -1.663 -3.216 0.371 RESID 38 (E): -0.695 -0.168 -3.310 -2.719 -1.710 -0.352 RESID 39 (V): 2.268 0.166 -3.908 -3.126 -1.154 -0.072 RESID 40 (L): 2.406 0.104 -2.937 -2.877 0.893 0.184 RESID 41 (L): 2.558 -0.076 -2.877 -3.144 -1.792 1.184 RESID 42 (M): 0.505 0.086 -2.593 -2.440 -3.196 -0.136 RESID 43 (K): -1.001 -0.046 -2.084 -3.138 -2.570 0.244 RESID 44 (D): 2.983 -0.065 -2.144 -3.542 -2.029 -0.005 RESID 45 (R): 8.432 -0.486 -2.319 -1.000 -2.851 0.330 RESID 46 (E): -4.732 -0.074 -1.061 -2.563 -2.631 -0.254 RESID 47 (T): -5.269 -0.332 0.356 -3.149 -0.697 0.101 RESID 48 (N): 1.199 0.030 -3.634 -2.059 -1.732 -0.196 RESID 49 (K): -0.113 0.031 -3.523 -4.440 -2.257 -0.329 RESID 50 (S): -0.986 -0.523 -1.726 -2.352 -2.567 0.243 RESID 51 (R): 4.012 -0.213 -2.804 -1.832 -1.950 0.571 RESID 52 (G): -1.646 ----- -4.568 -2.629 ----- 0.321 RESID 53 (F): -3.022 -0.137 -3.120 -2.383 -2.288 -0.662 RESID 54 (A): -0.014 0.369 -3.402 -3.593 0.025 0.241 RESID 55 (F): -5.799 1.031 0.809 -4.224 -1.916 0.592 RESID 56 (V): -2.689 0.018 -3.078 -2.681 -2.473 0.709 RESID 57 (T): 4.547 0.125 -1.604 -2.229 -4.955 0.614 RESID 58 (F): 4.905 -0.295 -3.760 -0.879 -3.516 -0.250 RESID 59 (E): -2.839 -0.326 -3.026 -3.150 -2.517 -0.612 RESID 60 (S): -1.056 0.378 ----- -6.329 -2.334 1.278 RESID 61 (P): ----- -0.413 ----- -3.187 -2.683 ----- RESID 62 (A): 2.410 -0.337 -2.454 -1.284 -2.578 -0.405 RESID 63 (D): -1.103 -0.295 -2.673 -2.952 -3.433 -0.550 RESID 64 (A): -2.683 -0.033 -3.181 -3.571 -2.824 -0.577 RESID 65 (K): 0.586 -0.194 -1.050 -2.407 -2.762 -0.387 RESID 66 (D): 1.477 -0.380 -3.444 -2.421 -3.695 -0.130 RESID 67 (A): -1.309 -1.062 -1.963 -3.405 -0.475 -0.375 RESID 68 (A): 0.830 -0.335 -1.242 -1.597 -3.708 0.414 RESID 69 (R): 0.614 -0.497 0.398 -0.083 -3.043 0.180 RESID 70 (D): -3.437 -0.249 -1.497 -2.120 -2.651 -0.135 RESID 71 (M): -7.132 0.283 -0.750 -6.177 -4.159 0.013 RESID 72 (N): -2.013 -0.321 -2.281 -0.482 -2.565 -0.286 RESID 73 (G): 11.690 ----- -3.313 -3.021 ----- 0.198 RESID 74 (K): 0.963 -0.203 -3.718 -3.667 -3.947 0.419 RESID 75 (S): -2.482 -0.298 -1.682 -1.683 -3.408 -0.359 RESID 76 (L): 2.308 -0.259 -2.150 -3.733 -2.395 0.570 RESID 77 (D): 2.385 -0.152 -2.998 -2.562 -3.632 0.245 RESID 78 (G): -1.587 ----- -3.125 -2.488 ----- 0.046 RESID 79 (K): -2.181 -0.047 -3.980 -3.479 -1.020 -0.458 RESID 80 (A): -4.997 -0.149 -2.480 -3.882 -3.011 -0.679 RESID 81 (I): -0.515 -0.212 -2.683 -2.777 -2.088 -0.041 RESID 82 (K): 1.960 0.170 -1.990 -3.951 -3.349 -0.305 RESID 83 (V): -2.019 -0.095 -3.700 -2.614 -0.465 0.110 RESID 84 (E): -2.648 -0.107 -2.377 -2.477 -1.651 -0.130 RESID 85 (Q): 3.221 -0.353 -2.858 -0.347 -3.352 0.172 RESID 86 (A): -3.350 -0.090 -2.208 -2.050 -1.258 -0.328 RESID 87 (T): -0.940 -0.141 -2.590 -3.046 -2.903 0.447 RESID 88 (K): 2.818 -0.290 ----- -1.964 -2.786 -0.023 RESID 89 (P): ----- -0.375 -2.764 -3.768 -2.954 ----- RESID 90 (S): 1.928 -0.448 -1.593 -2.604 -3.638 0.179 RESID 91 (F): 2.673 -0.382 -3.123 -2.989 -4.073 0.001 DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 86 Average Difference: -0.103 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 82 Average Difference: 0.206 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 2.653 ppm Count: 85 Average Difference: 2.425 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 2.908 ppm Count: 90 Average Difference: 2.629 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 2.988 ppm Count: 82 Average Difference: 2.730 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 86 Average Difference: -0.040 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 5.372 -0.776 RESID 2 (H): C 171.930 171.930 174.144 -2.214 RESID 2 (H): CA 52.879 52.879 54.751 -1.872 RESID 2 (H): CB 27.693 27.693 31.914 -4.221 RESID 3 (M): N 122.778 122.778 124.440 -1.662 RESID 3 (M): HA 4.365 4.365 4.372 -0.007 RESID 3 (M): C 173.051 173.051 174.524 -1.473 RESID 3 (M): CA 52.457 52.457 54.934 -2.477 RESID 3 (M): CB 30.267 30.267 34.565 -4.298 RESID 3 (M): H 8.407 8.407 8.663 -0.256 RESID 4 (V): N 121.985 121.985 126.848 -4.863 RESID 4 (V): HA 3.992 3.992 4.405 -0.413 RESID 4 (V): C 173.161 173.161 175.004 -1.843 RESID 4 (V): CA 59.189 59.189 62.669 -3.480 RESID 4 (V): CB 30.313 30.313 31.770 -1.457 RESID 4 (V): H 8.170 8.170 8.376 -0.206 RESID 5 (E): N 124.990 124.990 126.332 -1.342 RESID 5 (E): HA 4.162 4.162 4.555 -0.393 RESID 5 (E): C 173.208 173.208 175.375 -2.167 RESID 5 (E): CA 53.271 53.271 56.085 -2.814 RESID 5 (E): CB 27.861 27.861 29.441 -1.580 RESID 5 (E): H 8.469 8.469 8.146 0.323 RESID 6 (A): N 124.750 124.750 125.442 -0.692 RESID 6 (A): HA 4.135 4.135 4.507 -0.372 RESID 6 (A): C 174.516 174.516 176.306 -1.790 RESID 6 (A): CA 49.571 49.571 51.623 -2.052 RESID 6 (A): CB 16.604 16.604 19.469 -2.865 RESID 6 (A): H 8.229 8.229 8.093 0.136 RESID 7 (D): N 119.477 119.477 120.544 -1.067 RESID 7 (D): HA 4.430 4.430 4.529 -0.099 RESID 7 (D): C 173.005 173.005 175.309 -2.304 RESID 7 (D): CA 51.032 51.032 54.924 -3.892 RESID 7 (D): CB 38.658 38.658 41.367 -2.709 RESID 7 (D): H 8.172 8.172 8.259 -0.087 RESID 8 (R): N 121.454 121.454 121.833 -0.379 RESID 8 (R): HA 4.103 4.103 4.493 -0.390 RESID 8 (R): CA 54.708 54.708 54.946 -0.238 RESID 8 (R): CB 27.813 27.813 32.528 -4.715 RESID 8 (R): H 8.168 8.168 8.360 -0.192 RESID 9 (P): HA 4.413 4.413 4.548 -0.135 RESID 9 (P): C 174.662 174.662 176.460 -1.798 RESID 9 (P): CA 60.806 60.806 62.960 -2.154 RESID 9 (P): CB 29.471 29.471 30.834 -1.363 RESID 10 (G): N 108.287 108.287 108.751 -0.464 RESID 10 (G): C 169.715 169.715 174.491 -4.776 RESID 10 (G): CA 42.529 42.529 45.992 -3.463 RESID 10 (G): H 8.769 8.769 8.101 0.668 RESID 11 (K): N 122.177 122.177 120.191 1.986 RESID 11 (K): HA 4.864 4.864 4.030 0.834 RESID 11 (K): C 172.419 172.419 175.195 -2.776 RESID 11 (K): CA 53.417 53.417 57.200 -3.783 RESID 11 (K): CB 32.058 32.058 32.161 -0.103 RESID 11 (K): H 7.753 7.753 7.697 0.056 RESID 12 (L): N 127.116 127.116 124.114 3.002 RESID 12 (L): HA 4.939 4.939 4.564 0.375 RESID 12 (L): C 173.185 173.185 175.598 -2.413 RESID 12 (L): CA 50.301 50.301 53.004 -2.703 RESID 12 (L): CB 42.075 42.075 46.196 -4.121 RESID 12 (L): H 9.465 9.465 8.084 1.381 RESID 13 (F): N 122.922 122.922 118.509 4.413 RESID 13 (F): HA 4.712 4.712 4.786 -0.074 RESID 13 (F): C 170.330 170.330 173.330 -3.000 RESID 13 (F): CA 54.041 54.041 57.758 -3.716 RESID 13 (F): CB 38.520 38.520 43.267 -4.747 RESID 13 (F): H 9.213 9.213 7.982 1.231 RESID 14 (I): N 128.128 128.128 123.495 4.633 RESID 14 (I): HA 4.815 4.815 5.172 -0.357 RESID 14 (I): C 171.441 171.441 174.797 -3.356 RESID 14 (I): CA 55.411 55.411 59.899 -4.488 RESID 14 (I): CB 36.448 36.448 42.135 -5.687 RESID 14 (I): H 8.304 8.304 8.373 -0.069 RESID 15 (G): N 110.945 110.945 112.181 -1.236 RESID 15 (G): C 170.863 170.863 173.718 -2.855 RESID 15 (G): CA 40.913 40.913 45.908 -4.995 RESID 15 (G): H 8.965 8.965 9.095 -0.130 RESID 16 (G): N 107.025 107.025 109.357 -2.332 RESID 16 (G): C 172.134 172.134 173.991 -1.857 RESID 16 (G): CA 42.862 42.862 45.599 -2.737 RESID 16 (G): H 7.865 7.865 8.030 -0.165 RESID 17 (L): N 115.104 115.104 121.222 -6.118 RESID 17 (L): HA 3.912 3.912 4.428 -0.516 RESID 17 (L): C 176.024 176.024 176.794 -0.770 RESID 17 (L): CA 51.583 51.583 55.131 -3.548 RESID 17 (L): CB 40.169 40.169 42.766 -2.596 RESID 17 (L): H 7.521 7.521 8.193 -0.672 RESID 18 (N): N 120.666 120.666 117.466 3.200 RESID 18 (N): HA 4.386 4.386 4.534 -0.148 RESID 18 (N): C 176.199 176.199 176.305 -0.106 RESID 18 (N): CA 50.302 50.302 54.157 -3.855 RESID 18 (N): CB 35.692 35.692 39.837 -4.145 RESID 18 (N): H 9.528 9.528 8.441 1.087 RESID 19 (T): N 123.230 123.230 110.014 13.216 RESID 19 (T): HA 3.699 3.699 4.454 -0.755 RESID 19 (T): C 172.195 172.195 174.449 -2.254 RESID 19 (T): CA 62.512 62.512 62.917 -0.405 RESID 19 (T): CB 65.438 65.438 69.552 -4.114 RESID 19 (T): H 8.809 8.809 8.435 0.374 RESID 20 (E): N 118.055 118.055 120.539 -2.484 RESID 20 (E): HA 4.176 4.176 4.555 -0.379 RESID 20 (E): C 174.826 174.826 175.060 -0.234 RESID 20 (E): CA 53.181 53.181 55.896 -2.715 RESID 20 (E): CB 27.076 27.076 29.801 -2.725 RESID 20 (E): H 8.703 8.703 7.946 0.757 RESID 21 (T): N 119.209 119.209 115.947 3.262 RESID 21 (T): HA 3.930 3.930 4.623 -0.693 RESID 21 (T): C 171.688 171.688 173.201 -1.513 RESID 21 (T): CA 61.882 61.882 61.431 0.451 RESID 21 (T): CB 65.397 65.397 70.895 -5.498 RESID 21 (T): H 7.514 7.514 8.072 -0.558 RESID 22 (N): N 126.624 126.624 120.218 6.406 RESID 22 (N): HA 4.769 4.769 4.997 -0.228 RESID 22 (N): C 172.032 172.032 174.600 -2.568 RESID 22 (N): CA 47.706 47.706 51.495 -3.788 RESID 22 (N): CB 37.373 37.373 40.920 -3.547 RESID 22 (N): H 8.031 8.031 8.238 -0.207 RESID 23 (E): N 118.056 118.056 120.078 -2.022 RESID 23 (E): HA 3.567 3.567 4.041 -0.474 RESID 23 (E): CA 58.784 58.784 59.630 -0.847 RESID 23 (E): CB 25.862 25.862 29.426 -3.564 RESID 23 (E): H 10.151 10.151 8.909 1.242 RESID 24 (K): N 118.897 118.897 118.358 0.539 RESID 24 (K): HA 4.005 4.005 4.161 -0.156 RESID 24 (K): C 176.843 176.843 178.055 -1.212 RESID 24 (K): CA 55.731 55.731 58.674 -2.943 RESID 24 (K): CB 29.371 29.371 31.716 -2.345 RESID 24 (K): H 7.839 7.839 8.263 -0.424 RESID 25 (A): N 123.210 123.210 122.945 0.265 RESID 25 (A): HA 4.169 4.169 4.162 0.007 RESID 25 (A): C 178.048 178.048 179.459 -1.411 RESID 25 (A): CA 51.868 51.868 54.545 -2.677 RESID 25 (A): CB 16.139 16.139 18.544 -2.405 RESID 25 (A): H 7.827 7.827 7.834 -0.007 RESID 26 (L): N 116.466 116.466 119.434 -2.968 RESID 26 (L): HA 4.024 4.024 4.015 0.009 RESID 26 (L): C 176.375 176.375 179.110 -2.735 RESID 26 (L): CA 54.958 54.958 58.277 -3.319 RESID 26 (L): CB 39.701 39.701 41.167 -1.466 RESID 26 (L): H 7.652 7.652 7.686 -0.034 RESID 27 (E): N 119.789 119.789 118.295 1.494 RESID 27 (E): HA 3.591 3.591 4.036 -0.445 RESID 27 (E): C 176.206 176.206 178.903 -2.697 RESID 27 (E): CA 57.072 57.072 59.507 -2.435 RESID 27 (E): CB 27.067 27.067 29.163 -2.096 RESID 27 (E): H 8.480 8.480 7.858 0.622 RESID 28 (A): N 120.599 120.599 122.194 -1.595 RESID 28 (A): HA 4.039 4.039 4.111 -0.072 RESID 28 (A): C 177.506 177.506 179.393 -1.887 RESID 28 (A): CA 51.907 51.907 54.890 -2.983 RESID 28 (A): CB 15.407 15.407 18.046 -2.639 RESID 28 (A): H 7.837 7.837 7.402 0.435 RESID 29 (V): N 115.536 115.536 118.518 -2.982 RESID 29 (V): HA 3.826 3.826 3.605 0.221 RESID 29 (V): C 174.998 174.998 178.476 -3.478 RESID 29 (V): CA 61.999 61.999 66.456 -4.457 RESID 29 (V): CB 29.878 29.878 31.274 -1.397 RESID 29 (V): H 7.626 7.626 7.414 0.212 RESID 30 (F): N 115.465 115.465 116.411 -0.946 RESID 30 (F): HA 4.482 4.482 4.897 -0.415 RESID 30 (F): C 174.725 174.725 178.345 -3.620 RESID 30 (F): CA 59.628 59.628 59.707 -0.079 RESID 30 (F): CB 35.394 35.394 38.815 -3.421 RESID 30 (F): H 8.514 8.514 7.972 0.542 RESID 31 (G): N 108.299 108.299 107.868 0.431 RESID 31 (G): C 172.455 172.455 175.161 -2.706 RESID 31 (G): CA 43.505 43.505 46.875 -3.370 RESID 31 (G): H 8.294 8.294 8.489 -0.195 RESID 32 (K): N 117.309 117.309 120.863 -3.554 RESID 32 (K): HA 3.926 3.926 3.997 -0.071 RESID 32 (K): C 174.779 174.779 176.338 -1.559 RESID 32 (K): CA 54.700 54.700 57.879 -3.179 RESID 32 (K): CB 28.935 28.935 31.160 -2.225 RESID 32 (K): H 6.846 6.846 7.953 -1.107 RESID 33 (Y): N 115.635 115.635 117.622 -1.987 RESID 33 (Y): HA 4.117 4.117 4.745 -0.628 RESID 33 (Y): C 171.935 171.935 174.814 -2.879 RESID 33 (Y): CA 56.609 56.609 58.409 -1.800 RESID 33 (Y): CB 35.735 35.735 39.843 -4.107 RESID 33 (Y): H 7.593 7.593 7.687 -0.094 RESID 34 (G): N 104.503 104.503 106.134 -1.631 RESID 34 (G): C 168.962 168.962 173.292 -4.330 RESID 34 (G): CA 41.563 41.563 45.164 -3.601 RESID 34 (G): H 7.253 7.253 7.902 -0.649 RESID 35 (R): N 116.679 116.679 117.757 -1.078 RESID 35 (R): HA 4.115 4.115 3.781 0.334 RESID 35 (R): C 174.272 174.272 173.580 0.692 RESID 35 (R): CA 54.785 54.785 57.129 -2.344 RESID 35 (R): CB 27.958 27.958 29.865 -1.907 RESID 35 (R): H 8.196 8.196 8.213 -0.017 RESID 36 (I): N 128.885 128.885 117.933 10.952 RESID 36 (I): HA 3.827 3.827 4.111 -0.284 RESID 36 (I): C 173.725 173.725 175.522 -1.797 RESID 36 (I): CA 57.740 57.740 60.108 -2.368 RESID 36 (I): CB 37.006 37.006 40.928 -3.922 RESID 36 (I): H 8.760 8.760 7.962 0.798 RESID 37 (V): N 122.612 122.612 117.611 5.001 RESID 37 (V): HA 4.083 4.083 4.464 -0.381 RESID 37 (V): C 172.917 172.917 175.334 -2.417 RESID 37 (V): CA 59.346 59.346 61.347 -2.001 RESID 37 (V): CB 30.375 30.375 33.614 -3.239 RESID 37 (V): H 8.751 8.751 8.356 0.395 RESID 38 (E): N 118.683 118.683 120.060 -1.377 RESID 38 (E): HA 4.368 4.368 4.628 -0.260 RESID 38 (E): C 170.647 170.647 173.646 -2.999 RESID 38 (E): CA 53.636 53.636 56.089 -2.453 RESID 38 (E): CB 31.112 31.112 33.352 -2.240 RESID 38 (E): H 7.075 7.075 7.591 -0.516 RESID 39 (V): N 125.880 125.880 123.090 2.790 RESID 39 (V): HA 4.319 4.319 4.557 -0.238 RESID 39 (V): C 170.693 170.693 174.723 -4.030 RESID 39 (V): CA 59.056 59.056 61.379 -2.323 RESID 39 (V): CB 31.077 31.077 34.990 -3.913 RESID 39 (V): H 8.509 8.509 8.559 -0.050 RESID 40 (L): N 129.331 129.331 127.031 2.300 RESID 40 (L): HA 4.675 4.675 4.782 -0.107 RESID 40 (L): C 171.627 171.627 174.719 -3.092 RESID 40 (L): CA 50.744 50.744 54.292 -3.548 RESID 40 (L): CB 42.066 42.066 45.661 -3.595 RESID 40 (L): H 8.928 8.928 9.039 -0.111 RESID 41 (L): N 128.574 128.574 127.461 1.113 RESID 41 (L): HA 4.340 4.340 4.370 -0.030 RESID 41 (L): C 172.935 172.935 175.554 -2.619 RESID 41 (L): CA 50.876 50.876 54.808 -3.932 RESID 41 (L): CB 41.547 41.547 43.274 -1.727 RESID 41 (L): H 9.023 9.023 9.140 -0.117 RESID 42 (M): N 125.617 125.617 126.138 -0.521 RESID 42 (M): HA 4.357 4.357 4.505 -0.148 RESID 42 (M): C 172.606 172.606 175.767 -3.161 RESID 42 (M): CA 51.857 51.857 53.708 -1.851 RESID 42 (M): CB 27.700 27.700 32.334 -4.634 RESID 42 (M): H 7.988 7.988 7.963 0.025 RESID 43 (K): N 121.956 121.956 119.439 2.517 RESID 43 (K): HA 4.759 4.759 4.816 -0.057 RESID 43 (K): C 173.591 173.591 175.275 -1.684 RESID 43 (K): CA 51.608 51.608 55.036 -3.429 RESID 43 (K): CB 33.447 33.447 36.693 -3.246 RESID 43 (K): H 8.289 8.289 8.136 0.153 RESID 44 (D): N 123.608 123.608 121.438 2.170 RESID 44 (D): HA 4.471 4.471 4.637 -0.166 RESID 44 (D): C 174.790 174.790 176.545 -1.755 RESID 44 (D): CA 51.279 51.279 54.613 -3.334 RESID 44 (D): CB 40.177 40.177 42.992 -2.815 RESID 44 (D): H 8.693 8.693 8.773 -0.080 RESID 45 (R): N 126.884 126.884 121.951 4.933 RESID 45 (R): HA 3.976 3.976 4.261 -0.285 RESID 45 (R): C 174.578 174.578 178.357 -3.779 RESID 45 (R): CA 55.637 55.637 57.712 -2.075 RESID 45 (R): CB 27.544 27.544 30.337 -2.793 RESID 45 (R): H 8.875 8.875 8.679 0.196 RESID 46 (E): N 117.313 117.313 120.426 -3.113 RESID 46 (E): HA 4.182 4.182 4.226 -0.044 RESID 46 (E): C 175.625 175.625 177.458 -1.833 RESID 46 (E): CA 55.628 55.628 58.650 -3.022 RESID 46 (E): CB 27.597 27.597 30.395 -2.798 RESID 46 (E): H 8.561 8.561 8.545 0.016 RESID 47 (T): N 107.019 107.019 110.767 -3.748 RESID 47 (T): HA 4.277 4.277 4.492 -0.215 RESID 47 (T): C 173.242 173.242 173.401 -0.159 RESID 47 (T): CA 58.709 58.709 61.097 -2.388 RESID 47 (T): CB 67.971 67.971 68.430 -0.459 RESID 47 (T): H 8.053 8.053 7.748 0.305 RESID 48 (N): N 117.468 117.468 117.040 0.428 RESID 48 (N): HA 4.335 4.335 4.332 0.003 RESID 48 (N): C 171.106 171.106 174.681 -3.575 RESID 48 (N): CA 52.130 52.130 54.759 -2.629 RESID 48 (N): CB 35.645 35.645 37.406 -1.761 RESID 48 (N): H 8.230 8.230 8.566 -0.336 RESID 49 (K): N 117.523 117.523 118.740 -1.217 RESID 49 (K): HA 4.296 4.296 4.172 0.124 RESID 49 (K): C 173.910 173.910 176.292 -2.382 RESID 49 (K): CA 52.763 52.763 56.811 -4.048 RESID 49 (K): CB 31.039 31.039 33.133 -2.094 RESID 49 (K): H 7.517 7.517 7.707 -0.190 RESID 50 (S): N 115.960 115.960 114.741 1.219 RESID 50 (S): HA 4.197 4.197 4.483 -0.286 RESID 50 (S): C 173.417 173.417 175.136 -1.719 RESID 50 (S): CA 55.614 55.614 57.678 -2.064 RESID 50 (S): CB 61.524 61.524 63.729 -2.205 RESID 50 (S): H 8.705 8.705 8.740 -0.035 RESID 51 (R): N 124.058 124.058 123.522 0.536 RESID 51 (R): HA 4.308 4.308 4.619 -0.311 RESID 51 (R): C 174.657 174.657 176.672 -2.015 RESID 51 (R): CA 53.393 53.393 55.052 -1.659 RESID 51 (R): CB 28.779 28.779 30.856 -2.077 RESID 51 (R): H 9.023 9.023 8.875 0.148 RESID 52 (G): N 106.703 106.703 108.207 -1.504 RESID 52 (G): C 168.863 168.863 173.449 -4.586 RESID 52 (G): CA 42.919 42.919 45.709 -2.789 RESID 52 (G): H 9.129 9.129 8.556 0.573 RESID 53 (F): N 112.307 112.307 116.647 -4.340 RESID 53 (F): HA 5.243 5.243 4.978 0.265 RESID 53 (F): C 169.552 169.552 172.230 -2.678 RESID 53 (F): CA 52.095 52.095 54.220 -2.125 RESID 53 (F): CB 38.914 38.914 40.626 -1.712 RESID 53 (F): H 6.845 6.845 7.620 -0.775 RESID 54 (A): N 120.987 120.987 122.479 -1.492 RESID 54 (A): HA 4.894 4.894 4.400 0.494 RESID 54 (A): C 171.062 171.062 174.176 -3.114 RESID 54 (A): CA 47.049 47.049 51.030 -3.981 RESID 54 (A): CB 22.826 22.826 22.454 0.372 RESID 54 (A): H 8.970 8.970 8.273 0.697 RESID 55 (F): N 114.157 114.157 120.637 -6.480 RESID 55 (F): HA 5.768 5.768 4.867 0.901 RESID 55 (F): C 173.605 173.605 173.211 0.394 RESID 55 (F): CA 53.080 53.080 56.912 -3.832 RESID 55 (F): CB 40.029 40.029 42.977 -2.948 RESID 55 (F): H 8.837 8.837 8.397 0.440 RESID 56 (V): N 123.812 123.812 117.127 6.685 RESID 56 (V): HA 4.474 4.474 4.534 -0.060 RESID 56 (V): C 171.401 171.401 173.043 -1.642 RESID 56 (V): CA 57.848 57.848 59.879 -2.031 RESID 56 (V): CB 32.527 32.527 35.762 -3.235 RESID 56 (V): H 8.558 8.558 7.412 1.146 RESID 57 (T): N 123.000 123.000 119.133 3.867 RESID 57 (T): HA 4.974 4.974 4.436 0.538 RESID 57 (T): C 171.340 171.340 173.346 -2.006 RESID 57 (T): CA 58.659 58.659 60.999 -2.340 RESID 57 (T): CB 66.662 66.662 70.082 -3.420 RESID 57 (T): H 8.808 8.808 8.475 0.333 RESID 58 (F): N 128.385 128.385 125.723 2.662 RESID 58 (F): HA 4.683 4.683 4.421 0.262 RESID 58 (F): C 172.367 172.367 177.166 -4.799 RESID 58 (F): CA 55.449 55.449 58.365 -2.917 RESID 58 (F): CB 37.909 37.909 40.102 -2.193 RESID 58 (F): H 8.835 8.835 8.500 0.335 RESID 59 (E): N 121.627 121.627 122.007 -0.380 RESID 59 (E): HA 3.766 3.766 4.135 -0.369 RESID 59 (E): C 173.666 173.666 175.668 -2.002 RESID 59 (E): CA 56.293 56.293 58.298 -2.005 RESID 59 (E): CB 27.787 27.787 30.529 -2.742 RESID 59 (E): H 8.067 8.067 8.710 -0.643 RESID 60 (S): N 112.302 112.302 109.216 3.086 RESID 60 (S): HA 5.163 5.163 4.894 0.269 RESID 60 (S): CA 50.137 50.137 54.426 -4.290 RESID 60 (S): CB 61.350 61.350 64.770 -3.420 RESID 60 (S): H 9.333 9.333 7.929 1.404 RESID 61 (P): HA 3.998 3.998 4.548 -0.550 RESID 61 (P): CA 61.850 61.850 64.248 -2.398 RESID 61 (P): CB 29.391 29.391 32.069 -2.678 RESID 62 (A): N 121.088 121.088 122.452 -1.364 RESID 62 (A): HA 3.932 3.932 4.067 -0.135 RESID 62 (A): C 176.826 176.826 179.592 -2.766 RESID 62 (A): CA 52.266 52.266 54.767 -2.501 RESID 62 (A): CB 15.618 15.618 18.873 -3.255 RESID 62 (A): H 7.821 7.821 8.275 -0.454 RESID 63 (D): N 120.099 120.099 120.360 -0.261 RESID 63 (D): HA 4.092 4.092 4.473 -0.381 RESID 63 (D): C 174.505 174.505 177.064 -2.559 RESID 63 (D): CA 53.809 53.809 56.853 -3.045 RESID 63 (D): CB 37.374 37.374 40.139 -2.765 RESID 63 (D): H 6.960 6.960 8.340 -1.380 RESID 64 (A): N 119.533 119.533 118.580 0.953 RESID 64 (A): HA 3.141 3.141 3.426 -0.285 RESID 64 (A): C 176.037 176.037 177.089 -1.052 RESID 64 (A): CA 51.399 51.399 52.474 -1.075 RESID 64 (A): CB 15.565 15.565 17.802 -2.237 RESID 64 (A): H 6.771 6.771 7.641 -0.870 RESID 65 (K): N 117.395 117.395 117.180 0.215 RESID 65 (K): HA 3.727 3.727 4.254 -0.527 RESID 65 (K): C 176.716 176.716 178.067 -1.351 RESID 65 (K): CA 56.684 56.684 58.347 -1.663 RESID 65 (K): CB 29.183 29.183 32.917 -3.735 RESID 65 (K): H 7.478 7.478 7.690 -0.212 RESID 66 (D): N 120.839 120.839 120.872 -0.033 RESID 66 (D): HA 4.183 4.183 4.416 -0.233 RESID 66 (D): C 175.111 175.111 177.661 -2.550 RESID 66 (D): CA 54.430 54.430 57.418 -2.988 RESID 66 (D): CB 37.720 37.720 40.746 -3.026 RESID 66 (D): H 7.403 7.403 7.749 -0.346 RESID 67 (A): N 122.056 122.056 121.699 0.357 RESID 67 (A): HA 2.160 2.160 3.449 -1.289 RESID 67 (A): C 176.448 176.448 178.847 -2.399 RESID 67 (A): CA 51.299 51.299 55.540 -4.241 RESID 67 (A): CB 17.253 17.253 18.147 -0.894 RESID 67 (A): H 7.737 7.737 7.337 0.400 RESID 68 (A): N 118.624 118.624 119.584 -0.960 RESID 68 (A): HA 3.699 3.699 3.917 -0.218 RESID 68 (A): C 176.619 176.619 179.262 -2.643 RESID 68 (A): CA 52.280 52.280 54.508 -2.228 RESID 68 (A): CB 14.849 14.849 18.038 -3.189 RESID 68 (A): H 8.108 8.108 8.305 -0.197 RESID 69 (R): N 116.265 116.265 117.136 -0.871 RESID 69 (R): HA 3.932 3.932 4.110 -0.178 RESID 69 (R): C 175.857 175.857 177.267 -1.410 RESID 69 (R): CA 55.734 55.734 57.772 -2.038 RESID 69 (R): CB 27.249 27.249 29.861 -2.612 RESID 69 (R): H 7.599 7.599 7.407 0.192 RESID 70 (D): N 116.202 116.202 119.150 -2.948 RESID 70 (D): HA 4.555 4.555 4.673 -0.118 RESID 70 (D): C 174.867 174.867 176.922 -2.055 RESID 70 (D): CA 53.314 53.314 55.792 -2.478 RESID 70 (D): CB 39.839 39.839 41.866 -2.027 RESID 70 (D): H 7.657 7.657 7.674 -0.017 RESID 71 (M): N 111.561 111.561 116.483 -4.922 RESID 71 (M): HA 4.742 4.742 4.444 0.298 RESID 71 (M): C 175.174 175.174 175.806 -0.632 RESID 71 (M): CA 50.378 50.378 55.267 -4.889 RESID 71 (M): CB 29.047 29.047 33.108 -4.061 RESID 71 (M): H 8.069 8.069 7.546 0.523 RESID 72 (N): N 116.196 116.196 117.507 -1.311 RESID 72 (N): HA 4.281 4.281 4.618 -0.337 RESID 72 (N): C 173.812 173.812 177.211 -3.399 RESID 72 (N): CA 53.826 53.826 53.995 -0.169 RESID 72 (N): CB 35.885 35.885 38.869 -2.984 RESID 72 (N): H 7.442 7.442 7.665 -0.223 RESID 73 (G): N 116.956 116.956 108.185 8.771 RESID 73 (G): C 171.629 171.629 174.206 -2.577 RESID 73 (G): CA 43.091 43.091 46.048 -2.957 RESID 73 (G): H 8.884 8.884 8.467 0.417 RESID 74 (K): N 120.829 120.829 122.149 -1.320 RESID 74 (K): HA 4.240 4.240 4.396 -0.156 RESID 74 (K): C 172.132 172.132 175.711 -3.579 RESID 74 (K): CA 52.333 52.333 56.212 -3.879 RESID 74 (K): CB 30.131 30.131 33.761 -3.630 RESID 74 (K): H 7.797 7.797 7.869 -0.072 RESID 75 (S): N 112.883 112.883 113.773 -0.890 RESID 75 (S): HA 4.940 4.940 4.834 0.106 RESID 75 (S): C 171.838 171.838 174.015 -2.177 RESID 75 (S): CA 54.722 54.722 58.350 -3.628 RESID 75 (S): CB 61.242 61.242 64.621 -3.379 RESID 75 (S): H 8.037 8.037 8.295 -0.258 RESID 76 (L): N 127.669 127.669 123.035 4.634 RESID 76 (L): HA 4.436 4.436 4.633 -0.197 RESID 76 (L): C 173.849 173.849 175.713 -1.864 RESID 76 (L): CA 51.775 51.775 55.652 -3.877 RESID 76 (L): CB 41.886 41.886 43.763 -1.877 RESID 76 (L): H 8.988 8.988 8.737 0.251 RESID 77 (D): N 129.054 129.054 117.735 11.319 RESID 77 (D): HA 4.174 4.174 4.571 -0.397 RESID 77 (D): C 173.415 173.415 177.114 -3.699 RESID 77 (D): CA 52.876 52.876 54.458 -1.582 RESID 77 (D): CB 36.413 36.413 41.197 -4.784 RESID 77 (D): H 9.523 9.523 8.454 1.069 RESID 78 (G): N 101.915 101.915 106.624 -4.709 RESID 78 (G): C 170.989 170.989 174.653 -3.664 RESID 78 (G): CA 42.769 42.769 45.087 -2.318 RESID 78 (G): H 8.396 8.396 8.286 0.110 RESID 79 (K): N 119.791 119.791 120.726 -0.935 RESID 79 (K): HA 4.546 4.546 4.632 -0.086 RESID 79 (K): C 171.513 171.513 174.560 -3.047 RESID 79 (K): CA 50.277 50.277 53.836 -3.559 RESID 79 (K): CB 31.955 31.955 34.119 -2.164 RESID 79 (K): H 7.269 7.269 8.435 -1.166 RESID 80 (A): N 125.002 125.002 121.768 3.234 RESID 80 (A): HA 4.365 4.365 4.890 -0.525 RESID 80 (A): C 175.007 175.007 176.517 -1.510 RESID 80 (A): CA 48.381 48.381 50.709 -2.328 RESID 80 (A): CB 15.215 15.215 19.686 -4.471 RESID 80 (A): H 8.235 8.235 8.419 -0.184 RESID 81 (I): N 119.947 119.947 119.868 0.079 RESID 81 (I): HA 4.614 4.614 4.293 0.321 RESID 81 (I): C 172.389 172.389 174.614 -2.225 RESID 81 (I): CA 57.921 57.921 61.461 -3.540 RESID 81 (I): CB 37.547 37.547 38.931 -1.384 RESID 81 (I): H 8.204 8.204 8.219 -0.015 RESID 82 (K): N 123.700 123.700 127.211 -3.511 RESID 82 (K): HA 4.846 4.846 4.499 0.347 RESID 82 (K): C 172.571 172.571 174.905 -2.334 RESID 82 (K): CA 51.341 51.341 55.363 -4.022 RESID 82 (K): CB 31.948 31.948 33.241 -1.293 RESID 82 (K): H 8.460 8.460 8.816 -0.356 RESID 83 (V): N 123.707 123.707 124.459 -0.752 RESID 83 (V): HA 5.068 5.068 4.940 0.128 RESID 83 (V): C 171.831 171.831 175.583 -3.752 RESID 83 (V): CA 57.954 57.954 60.494 -2.540 RESID 83 (V): CB 31.979 31.979 34.297 -2.318 RESID 83 (V): H 8.653 8.653 8.568 0.085 RESID 84 (E): N 123.150 123.150 126.863 -3.713 RESID 84 (E): HA 4.684 4.684 4.693 -0.009 RESID 84 (E): C 172.141 172.141 174.792 -2.651 RESID 84 (E): CA 51.305 51.305 53.851 -2.546 RESID 84 (E): CB 31.690 31.690 34.167 -2.477 RESID 84 (E): H 8.977 8.977 9.213 -0.236 RESID 85 (Q): N 121.740 121.740 119.823 1.917 RESID 85 (Q): HA 4.249 4.249 4.324 -0.075 RESID 85 (Q): C 173.263 173.263 176.219 -2.956 RESID 85 (Q): CA 54.257 54.257 55.008 -0.751 RESID 85 (Q): CB 26.519 26.519 28.923 -2.404 RESID 85 (Q): H 8.835 8.835 8.616 0.219 RESID 86 (A): N 127.885 127.885 128.617 -0.732 RESID 86 (A): HA 4.434 4.434 4.288 0.146 RESID 86 (A): C 174.487 174.487 176.939 -2.452 RESID 86 (A): CA 50.016 50.016 52.722 -2.706 RESID 86 (A): CB 16.340 16.340 19.411 -3.071 RESID 86 (A): H 8.608 8.608 8.860 -0.252 RESID 87 (T): N 113.372 113.372 113.872 -0.500 RESID 87 (T): HA 4.339 4.339 4.461 -0.122 RESID 87 (T): C 171.331 171.331 172.768 -1.437 RESID 87 (T): CA 58.219 58.219 60.991 -2.772 RESID 87 (T): CB 67.397 67.397 69.531 -2.134 RESID 87 (T): H 8.271 8.271 7.434 0.837 RESID 88 (K): N 123.502 123.502 121.452 2.050 RESID 88 (K): HA 4.473 4.473 4.737 -0.264 RESID 88 (K): CA 51.611 51.611 53.730 -2.119 RESID 88 (K): CB 29.867 29.867 31.876 -2.009 RESID 88 (K): H 8.203 8.203 8.066 0.137 RESID 89 (P): HA 4.194 4.194 4.465 -0.271 RESID 89 (P): C 173.726 173.726 176.624 -2.898 RESID 89 (P): CA 60.070 60.070 63.572 -3.502 RESID 89 (P): CB 29.315 29.315 32.122 -2.807 RESID 90 (S): N 115.260 115.260 112.040 3.220 RESID 90 (S): HA 4.229 4.229 4.637 -0.408 RESID 90 (S): C 171.123 171.123 172.349 -1.226 RESID 90 (S): CA 55.017 55.017 57.821 -2.804 RESID 90 (S): CB 60.977 60.977 64.702 -3.725 RESID 90 (S): H 7.991 7.991 7.465 0.526 RESID 91 (F): N 121.128 121.128 121.314 -0.186 RESID 91 (F): HA 4.527 4.527 4.837 -0.310 RESID 91 (F): C 171.798 171.798 174.758 -2.960 RESID 91 (F): CA 54.467 54.467 57.435 -2.969 RESID 91 (F): CB 37.008 37.008 41.193 -4.184 RESID 91 (F): H 8.004 8.004 8.471 -0.467 N HA C CA CB H RESID 3 (M): -1.662 -0.007 -1.473 -2.477 -4.298 -0.256 RESID 4 (V): -4.863 -0.413 -1.843 -3.480 -1.457 -0.206 RESID 5 (E): -1.342 -0.393 -2.167 -2.814 -1.580 0.323 RESID 6 (A): -0.692 -0.372 -1.790 -2.052 -2.865 0.136 RESID 7 (D): -1.067 -0.099 -2.304 -3.892 -2.709 -0.087 RESID 8 (R): -0.379 -0.390 ----- -0.238 -4.715 -0.192 RESID 9 (P): ----- -0.135 -1.798 -2.154 -1.363 ----- RESID 10 (G): -0.464 ----- -4.776 -3.463 ----- 0.668 RESID 11 (K): 1.986 0.834 -2.776 -3.783 -0.103 0.056 RESID 12 (L): 3.002 0.375 -2.413 -2.703 -4.121 1.381 RESID 13 (F): 4.413 -0.074 -3.000 -3.716 -4.747 1.231 RESID 14 (I): 4.633 -0.357 -3.356 -4.488 -5.687 -0.069 RESID 15 (G): -1.236 ----- -2.855 -4.995 ----- -0.130 RESID 16 (G): -2.332 ----- -1.857 -2.737 ----- -0.165 RESID 17 (L): -6.118 -0.516 -0.770 -3.548 -2.596 -0.672 RESID 18 (N): 3.200 -0.148 -0.106 -3.855 -4.145 1.087 RESID 19 (T): 13.216 -0.755 -2.254 -0.405 -4.114 0.374 RESID 20 (E): -2.484 -0.379 -0.234 -2.715 -2.725 0.757 RESID 21 (T): 3.262 -0.693 -1.513 0.451 -5.498 -0.558 RESID 22 (N): 6.406 -0.228 -2.568 -3.788 -3.547 -0.207 RESID 23 (E): -2.022 -0.474 ----- -0.847 -3.564 1.242 RESID 24 (K): 0.539 -0.156 -1.212 -2.943 -2.345 -0.424 RESID 25 (A): 0.265 0.007 -1.411 -2.677 -2.405 -0.007 RESID 26 (L): -2.968 0.009 -2.735 -3.319 -1.466 -0.034 RESID 27 (E): 1.494 -0.445 -2.697 -2.435 -2.096 0.622 RESID 28 (A): -1.595 -0.072 -1.887 -2.983 -2.639 0.435 RESID 29 (V): -2.982 0.221 -3.478 -4.457 -1.397 0.212 RESID 30 (F): -0.946 -0.415 -3.620 -0.079 -3.421 0.542 RESID 31 (G): 0.431 ----- -2.706 -3.370 ----- -0.195 RESID 32 (K): -3.554 -0.071 -1.559 -3.179 -2.225 -1.107 RESID 33 (Y): -1.987 -0.628 -2.879 -1.800 -4.107 -0.094 RESID 34 (G): -1.631 ----- -4.330 -3.601 ----- -0.649 RESID 35 (R): -1.078 0.334 0.692 -2.344 -1.907 -0.017 RESID 36 (I): 10.952 -0.284 -1.797 -2.368 -3.922 0.798 RESID 37 (V): 5.001 -0.381 -2.417 -2.001 -3.239 0.395 RESID 38 (E): -1.377 -0.260 -2.999 -2.453 -2.240 -0.516 RESID 39 (V): 2.790 -0.238 -4.030 -2.323 -3.913 -0.050 RESID 40 (L): 2.300 -0.107 -3.092 -3.548 -3.595 -0.111 RESID 41 (L): 1.113 -0.030 -2.619 -3.932 -1.727 -0.117 RESID 42 (M): -0.521 -0.148 -3.161 -1.851 -4.634 0.025 RESID 43 (K): 2.517 -0.057 -1.684 -3.429 -3.246 0.153 RESID 44 (D): 2.170 -0.166 -1.755 -3.334 -2.815 -0.080 RESID 45 (R): 4.933 -0.285 -3.779 -2.075 -2.793 0.196 RESID 46 (E): -3.113 -0.044 -1.833 -3.022 -2.798 0.016 RESID 47 (T): -3.748 -0.215 -0.159 -2.388 -0.459 0.305 RESID 48 (N): 0.428 0.003 -3.575 -2.629 -1.761 -0.336 RESID 49 (K): -1.217 0.124 -2.382 -4.048 -2.094 -0.190 RESID 50 (S): 1.219 -0.286 -1.719 -2.064 -2.205 -0.035 RESID 51 (R): 0.536 -0.311 -2.015 -1.659 -2.077 0.148 RESID 52 (G): -1.504 ----- -4.586 -2.789 ----- 0.573 RESID 53 (F): -4.340 0.265 -2.678 -2.125 -1.712 -0.775 RESID 54 (A): -1.492 0.494 -3.114 -3.981 0.372 0.697 RESID 55 (F): -6.480 0.901 0.394 -3.832 -2.948 0.440 RESID 56 (V): 6.685 -0.060 -1.642 -2.031 -3.235 1.146 RESID 57 (T): 3.867 0.538 -2.006 -2.340 -3.420 0.333 RESID 58 (F): 2.662 0.262 -4.799 -2.917 -2.193 0.335 RESID 59 (E): -0.380 -0.369 -2.002 -2.005 -2.742 -0.643 RESID 60 (S): 3.086 0.269 ----- -4.290 -3.420 1.404 RESID 61 (P): ----- -0.550 ----- -2.398 -2.678 ----- RESID 62 (A): -1.364 -0.135 -2.766 -2.501 -3.255 -0.454 RESID 63 (D): -0.261 -0.381 -2.559 -3.045 -2.765 -1.380 RESID 64 (A): 0.953 -0.285 -1.052 -1.075 -2.237 -0.870 RESID 65 (K): 0.215 -0.527 -1.351 -1.663 -3.735 -0.212 RESID 66 (D): -0.033 -0.233 -2.550 -2.988 -3.026 -0.346 RESID 67 (A): 0.357 -1.289 -2.399 -4.241 -0.894 0.400 RESID 68 (A): -0.960 -0.218 -2.643 -2.228 -3.189 -0.197 RESID 69 (R): -0.871 -0.178 -1.410 -2.038 -2.612 0.192 RESID 70 (D): -2.948 -0.118 -2.055 -2.478 -2.027 -0.017 RESID 71 (M): -4.922 0.298 -0.632 -4.889 -4.061 0.523 RESID 72 (N): -1.311 -0.337 -3.399 -0.169 -2.984 -0.223 RESID 73 (G): 8.771 ----- -2.577 -2.957 ----- 0.417 RESID 74 (K): -1.320 -0.156 -3.579 -3.879 -3.630 -0.072 RESID 75 (S): -0.890 0.106 -2.177 -3.628 -3.379 -0.258 RESID 76 (L): 4.634 -0.197 -1.864 -3.877 -1.877 0.251 RESID 77 (D): 11.319 -0.397 -3.699 -1.582 -4.784 1.069 RESID 78 (G): -4.709 ----- -3.664 -2.318 ----- 0.110 RESID 79 (K): -0.935 -0.086 -3.047 -3.559 -2.164 -1.166 RESID 80 (A): 3.234 -0.525 -1.510 -2.328 -4.471 -0.184 RESID 81 (I): 0.079 0.321 -2.225 -3.540 -1.384 -0.015 RESID 82 (K): -3.511 0.347 -2.334 -4.022 -1.293 -0.356 RESID 83 (V): -0.752 0.128 -3.752 -2.540 -2.318 0.085 RESID 84 (E): -3.713 -0.009 -2.651 -2.546 -2.477 -0.236 RESID 85 (Q): 1.917 -0.075 -2.956 -0.751 -2.404 0.219 RESID 86 (A): -0.732 0.146 -2.452 -2.706 -3.071 -0.252 RESID 87 (T): -0.500 -0.122 -1.437 -2.772 -2.134 0.837 RESID 88 (K): 2.050 -0.264 ----- -2.119 -2.009 0.137 RESID 89 (P): ----- -0.271 -2.898 -3.502 -2.807 ----- RESID 90 (S): 3.220 -0.408 -1.226 -2.804 -3.725 0.526 RESID 91 (F): -0.186 -0.310 -2.960 -2.969 -4.184 -0.467 DATA CS_STAT_INFO N RMS: 3.630 ppm Count: 86 Average Difference: -0.400 +/- 3.629 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 82 Average Difference: 0.150 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 2.575 ppm Count: 85 Average Difference: 2.343 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 2.938 ppm Count: 90 Average Difference: 2.737 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 3.059 ppm Count: 82 Average Difference: 2.835 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 86 Average Difference: -0.072 +/- 0.550 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 5.453 -0.857 RESID 2 (H): C 171.930 171.930 174.203 -2.273 RESID 2 (H): CA 52.879 52.879 54.845 -1.966 RESID 2 (H): CB 27.693 27.693 31.714 -4.021 RESID 3 (M): N 122.778 122.778 120.269 2.509 RESID 3 (M): HA 4.365 4.365 4.724 -0.359 RESID 3 (M): C 173.051 173.051 174.748 -1.697 RESID 3 (M): CA 52.457 52.457 54.956 -2.499 RESID 3 (M): CB 30.267 30.267 36.445 -6.178 RESID 3 (M): H 8.407 8.407 8.659 -0.252 RESID 4 (V): N 121.985 121.985 120.214 1.771 RESID 4 (V): HA 3.992 3.992 4.236 -0.244 RESID 4 (V): C 173.161 173.161 175.810 -2.649 RESID 4 (V): CA 59.189 59.189 63.113 -3.924 RESID 4 (V): CB 30.313 30.313 32.471 -2.158 RESID 4 (V): H 8.170 8.170 8.309 -0.139 RESID 5 (E): N 124.990 124.990 121.749 3.241 RESID 5 (E): HA 4.162 4.162 4.395 -0.233 RESID 5 (E): C 173.208 173.208 176.165 -2.957 RESID 5 (E): CA 53.271 53.271 56.206 -2.935 RESID 5 (E): CB 27.861 27.861 28.722 -0.861 RESID 5 (E): H 8.469 8.469 8.714 -0.245 RESID 6 (A): N 124.750 124.750 124.033 0.717 RESID 6 (A): HA 4.135 4.135 4.302 -0.167 RESID 6 (A): C 174.516 174.516 176.377 -1.861 RESID 6 (A): CA 49.571 49.571 51.932 -2.361 RESID 6 (A): CB 16.604 16.604 18.215 -1.611 RESID 6 (A): H 8.229 8.229 7.263 0.966 RESID 7 (D): N 119.477 119.477 122.564 -3.087 RESID 7 (D): HA 4.430 4.430 4.834 -0.404 RESID 7 (D): C 173.005 173.005 174.968 -1.963 RESID 7 (D): CA 51.032 51.032 53.035 -2.003 RESID 7 (D): CB 38.658 38.658 43.734 -5.076 RESID 7 (D): H 8.172 8.172 7.844 0.328 RESID 8 (R): N 121.454 121.454 122.458 -1.004 RESID 8 (R): HA 4.103 4.103 4.377 -0.274 RESID 8 (R): CA 54.708 54.708 54.063 0.645 RESID 8 (R): CB 27.813 27.813 30.405 -2.592 RESID 8 (R): H 8.168 8.168 8.228 -0.060 RESID 9 (P): HA 4.413 4.413 4.514 -0.101 RESID 9 (P): C 174.662 174.662 176.983 -2.321 RESID 9 (P): CA 60.806 60.806 62.883 -2.077 RESID 9 (P): CB 29.471 29.471 31.540 -2.069 RESID 10 (G): N 108.287 108.287 107.604 0.683 RESID 10 (G): C 169.715 169.715 173.879 -4.164 RESID 10 (G): CA 42.529 42.529 45.403 -2.874 RESID 10 (G): H 8.769 8.769 7.420 1.349 RESID 11 (K): N 122.177 122.177 119.677 2.500 RESID 11 (K): HA 4.864 4.864 4.752 0.112 RESID 11 (K): C 172.419 172.419 176.388 -3.969 RESID 11 (K): CA 53.417 53.417 56.138 -2.721 RESID 11 (K): CB 32.058 32.058 33.784 -1.726 RESID 11 (K): H 7.753 7.753 7.797 -0.044 RESID 12 (L): N 127.116 127.116 122.995 4.121 RESID 12 (L): HA 4.939 4.939 4.815 0.124 RESID 12 (L): C 173.185 173.185 176.149 -2.964 RESID 12 (L): CA 50.301 50.301 53.388 -3.087 RESID 12 (L): CB 42.075 42.075 45.737 -3.662 RESID 12 (L): H 9.465 9.465 8.113 1.352 RESID 13 (F): N 122.922 122.922 119.714 3.208 RESID 13 (F): HA 4.712 4.712 5.004 -0.292 RESID 13 (F): C 170.330 170.330 173.126 -2.796 RESID 13 (F): CA 54.041 54.041 57.835 -3.794 RESID 13 (F): CB 38.520 38.520 43.565 -5.045 RESID 13 (F): H 9.213 9.213 8.554 0.659 RESID 14 (I): N 128.128 128.128 123.889 4.239 RESID 14 (I): HA 4.815 4.815 5.243 -0.428 RESID 14 (I): C 171.441 171.441 174.815 -3.374 RESID 14 (I): CA 55.411 55.411 59.832 -4.421 RESID 14 (I): CB 36.448 36.448 42.218 -5.770 RESID 14 (I): H 8.304 8.304 8.214 0.090 RESID 15 (G): N 110.945 110.945 113.320 -2.375 RESID 15 (G): C 170.863 170.863 173.961 -3.098 RESID 15 (G): CA 40.913 40.913 45.594 -4.681 RESID 15 (G): H 8.965 8.965 8.714 0.251 RESID 16 (G): N 107.025 107.025 110.513 -3.488 RESID 16 (G): C 172.134 172.134 173.648 -1.514 RESID 16 (G): CA 42.862 42.862 45.747 -2.885 RESID 16 (G): H 7.865 7.865 8.537 -0.672 RESID 17 (L): N 115.104 115.104 120.016 -4.912 RESID 17 (L): HA 3.912 3.912 4.386 -0.474 RESID 17 (L): C 176.024 176.024 176.287 -0.263 RESID 17 (L): CA 51.583 51.583 54.326 -2.743 RESID 17 (L): CB 40.169 40.169 42.874 -2.705 RESID 17 (L): H 7.521 7.521 7.947 -0.426 RESID 18 (N): N 120.666 120.666 116.509 4.157 RESID 18 (N): HA 4.386 4.386 4.692 -0.306 RESID 18 (N): C 176.199 176.199 176.490 -0.291 RESID 18 (N): CA 50.302 50.302 53.443 -3.141 RESID 18 (N): CB 35.692 35.692 39.445 -3.753 RESID 18 (N): H 9.528 9.528 8.444 1.084 RESID 19 (T): N 123.230 123.230 111.578 11.652 RESID 19 (T): HA 3.699 3.699 4.413 -0.714 RESID 19 (T): C 172.195 172.195 175.191 -2.996 RESID 19 (T): CA 62.512 62.512 63.950 -1.438 RESID 19 (T): CB 65.438 65.438 69.205 -3.767 RESID 19 (T): H 8.809 8.809 8.543 0.266 RESID 20 (E): N 118.055 118.055 119.704 -1.649 RESID 20 (E): HA 4.176 4.176 4.526 -0.350 RESID 20 (E): C 174.826 174.826 176.386 -1.560 RESID 20 (E): CA 53.181 53.181 55.321 -2.140 RESID 20 (E): CB 27.076 27.076 30.266 -3.190 RESID 20 (E): H 8.703 8.703 8.230 0.473 RESID 21 (T): N 119.209 119.209 116.665 2.544 RESID 21 (T): HA 3.930 3.930 4.339 -0.409 RESID 21 (T): C 171.688 171.688 173.815 -2.127 RESID 21 (T): CA 61.882 61.882 62.492 -0.610 RESID 21 (T): CB 65.397 65.397 69.523 -4.126 RESID 21 (T): H 7.514 7.514 7.966 -0.452 RESID 22 (N): N 126.624 126.624 118.837 7.787 RESID 22 (N): HA 4.769 4.769 4.988 -0.219 RESID 22 (N): C 172.032 172.032 176.336 -4.304 RESID 22 (N): CA 47.706 47.706 52.245 -4.540 RESID 22 (N): CB 37.373 37.373 40.709 -3.336 RESID 22 (N): H 8.031 8.031 8.328 -0.297 RESID 23 (E): N 118.056 118.056 122.898 -4.842 RESID 23 (E): HA 3.567 3.567 3.874 -0.307 RESID 23 (E): CA 58.784 58.784 60.780 -1.996 RESID 23 (E): CB 25.862 25.862 29.439 -3.577 RESID 23 (E): H 10.151 10.151 8.905 1.246 RESID 24 (K): N 118.897 118.897 118.237 0.660 RESID 24 (K): HA 4.005 4.005 4.427 -0.422 RESID 24 (K): C 176.843 176.843 177.908 -1.065 RESID 24 (K): CA 55.731 55.731 58.589 -2.858 RESID 24 (K): CB 29.371 29.371 31.423 -2.052 RESID 24 (K): H 7.839 7.839 8.346 -0.507 RESID 25 (A): N 123.210 123.210 119.701 3.509 RESID 25 (A): HA 4.169 4.169 4.393 -0.224 RESID 25 (A): C 178.048 178.048 178.454 -0.406 RESID 25 (A): CA 51.868 51.868 53.548 -1.680 RESID 25 (A): CB 16.139 16.139 19.318 -3.179 RESID 25 (A): H 7.827 7.827 7.975 -0.148 RESID 26 (L): N 116.466 116.466 120.452 -3.986 RESID 26 (L): HA 4.024 4.024 4.030 -0.006 RESID 26 (L): C 176.375 176.375 178.733 -2.358 RESID 26 (L): CA 54.958 54.958 57.212 -2.254 RESID 26 (L): CB 39.701 39.701 41.007 -1.306 RESID 26 (L): H 7.652 7.652 7.807 -0.155 RESID 27 (E): N 119.789 119.789 119.451 0.338 RESID 27 (E): HA 3.591 3.591 3.928 -0.337 RESID 27 (E): C 176.206 176.206 178.730 -2.524 RESID 27 (E): CA 57.072 57.072 59.941 -2.869 RESID 27 (E): CB 27.067 27.067 29.167 -2.100 RESID 27 (E): H 8.480 8.480 8.676 -0.196 RESID 28 (A): N 120.599 120.599 119.815 0.784 RESID 28 (A): HA 4.039 4.039 4.129 -0.090 RESID 28 (A): C 177.506 177.506 178.893 -1.387 RESID 28 (A): CA 51.907 51.907 54.452 -2.545 RESID 28 (A): CB 15.407 15.407 18.480 -3.073 RESID 28 (A): H 7.837 7.837 7.667 0.170 RESID 29 (V): N 115.536 115.536 118.706 -3.170 RESID 29 (V): HA 3.826 3.826 3.576 0.250 RESID 29 (V): C 174.998 174.998 177.192 -2.194 RESID 29 (V): CA 61.999 61.999 66.227 -4.228 RESID 29 (V): CB 29.878 29.878 31.635 -1.757 RESID 29 (V): H 7.626 7.626 7.313 0.313 RESID 30 (F): N 115.465 115.465 114.064 1.401 RESID 30 (F): HA 4.482 4.482 4.991 -0.509 RESID 30 (F): C 174.725 174.725 177.199 -2.474 RESID 30 (F): CA 59.628 59.628 58.126 1.502 RESID 30 (F): CB 35.394 35.394 39.959 -4.565 RESID 30 (F): H 8.514 8.514 7.950 0.564 RESID 31 (G): N 108.299 108.299 107.230 1.069 RESID 31 (G): C 172.455 172.455 174.267 -1.812 RESID 31 (G): CA 43.505 43.505 45.198 -1.693 RESID 31 (G): H 8.294 8.294 8.477 -0.183 RESID 32 (K): N 117.309 117.309 119.089 -1.780 RESID 32 (K): HA 3.926 3.926 4.276 -0.350 RESID 32 (K): C 174.779 174.779 177.212 -2.433 RESID 32 (K): CA 54.700 54.700 56.364 -1.664 RESID 32 (K): CB 28.935 28.935 33.061 -4.126 RESID 32 (K): H 6.846 6.846 7.905 -1.059 RESID 33 (Y): N 115.635 115.635 120.975 -5.340 RESID 33 (Y): HA 4.117 4.117 4.443 -0.326 RESID 33 (Y): C 171.935 171.935 176.528 -4.593 RESID 33 (Y): CA 56.609 56.609 59.704 -3.095 RESID 33 (Y): CB 35.735 35.735 39.396 -3.661 RESID 33 (Y): H 7.593 7.593 7.615 -0.022 RESID 34 (G): N 104.503 104.503 104.632 -0.129 RESID 34 (G): C 168.962 168.962 172.757 -3.795 RESID 34 (G): CA 41.563 41.563 45.176 -3.613 RESID 34 (G): H 7.253 7.253 7.578 -0.325 RESID 35 (R): N 116.679 116.679 121.669 -4.990 RESID 35 (R): HA 4.115 4.115 4.816 -0.701 RESID 35 (R): C 174.272 174.272 175.394 -1.122 RESID 35 (R): CA 54.785 54.785 54.602 0.183 RESID 35 (R): CB 27.958 27.958 30.734 -2.776 RESID 35 (R): H 8.196 8.196 8.997 -0.801 RESID 36 (I): N 128.885 128.885 125.311 3.574 RESID 36 (I): HA 3.827 3.827 4.083 -0.256 RESID 36 (I): C 173.725 173.725 175.996 -2.271 RESID 36 (I): CA 57.740 57.740 61.897 -4.157 RESID 36 (I): CB 37.006 37.006 38.905 -1.899 RESID 36 (I): H 8.760 8.760 8.641 0.119 RESID 37 (V): N 122.612 122.612 125.640 -3.028 RESID 37 (V): HA 4.083 4.083 4.274 -0.191 RESID 37 (V): C 172.917 172.917 174.330 -1.413 RESID 37 (V): CA 59.346 59.346 61.773 -2.427 RESID 37 (V): CB 30.375 30.375 33.505 -3.130 RESID 37 (V): H 8.751 8.751 8.754 -0.003 RESID 38 (E): N 118.683 118.683 119.865 -1.182 RESID 38 (E): HA 4.368 4.368 4.544 -0.176 RESID 38 (E): C 170.647 170.647 174.038 -3.391 RESID 38 (E): CA 53.636 53.636 55.850 -2.214 RESID 38 (E): CB 31.112 31.112 34.309 -3.196 RESID 38 (E): H 7.075 7.075 7.457 -0.382 RESID 39 (V): N 125.880 125.880 123.496 2.384 RESID 39 (V): HA 4.319 4.319 4.148 0.171 RESID 39 (V): C 170.693 170.693 174.255 -3.562 RESID 39 (V): CA 59.056 59.056 61.336 -2.280 RESID 39 (V): CB 31.077 31.077 32.846 -1.769 RESID 39 (V): H 8.509 8.509 8.487 0.022 RESID 40 (L): N 129.331 129.331 129.880 -0.549 RESID 40 (L): HA 4.675 4.675 4.712 -0.037 RESID 40 (L): C 171.627 171.627 174.295 -2.668 RESID 40 (L): CA 50.744 50.744 53.918 -3.174 RESID 40 (L): CB 42.066 42.066 44.482 -2.416 RESID 40 (L): H 8.928 8.928 8.709 0.219 RESID 41 (L): N 128.574 128.574 129.414 -0.840 RESID 41 (L): HA 4.340 4.340 4.585 -0.245 RESID 41 (L): C 172.935 172.935 175.626 -2.691 RESID 41 (L): CA 50.876 50.876 53.898 -3.022 RESID 41 (L): CB 41.547 41.547 43.666 -2.119 RESID 41 (L): H 9.023 9.023 8.424 0.599 RESID 42 (M): N 125.617 125.617 125.194 0.423 RESID 42 (M): HA 4.357 4.357 4.477 -0.120 RESID 42 (M): C 172.606 172.606 175.737 -3.131 RESID 42 (M): CA 51.857 51.857 53.658 -1.801 RESID 42 (M): CB 27.700 27.700 32.129 -4.429 RESID 42 (M): H 7.988 7.988 8.028 -0.040 RESID 43 (K): N 121.956 121.956 119.123 2.833 RESID 43 (K): HA 4.759 4.759 4.614 0.145 RESID 43 (K): C 173.591 173.591 175.705 -2.114 RESID 43 (K): CA 51.608 51.608 55.066 -3.458 RESID 43 (K): CB 33.447 33.447 36.227 -2.780 RESID 43 (K): H 8.289 8.289 8.047 0.242 RESID 44 (D): N 123.608 123.608 121.178 2.430 RESID 44 (D): HA 4.471 4.471 4.628 -0.157 RESID 44 (D): C 174.790 174.790 176.952 -2.162 RESID 44 (D): CA 51.279 51.279 54.653 -3.373 RESID 44 (D): CB 40.177 40.177 42.907 -2.730 RESID 44 (D): H 8.693 8.693 8.824 -0.131 RESID 45 (R): N 126.884 126.884 119.139 7.745 RESID 45 (R): HA 3.976 3.976 4.470 -0.494 RESID 45 (R): C 174.578 174.578 176.535 -1.957 RESID 45 (R): CA 55.637 55.637 56.140 -0.503 RESID 45 (R): CB 27.544 27.544 29.786 -2.242 RESID 45 (R): H 8.875 8.875 8.605 0.270 RESID 46 (E): N 117.313 117.313 122.614 -5.301 RESID 46 (E): HA 4.182 4.182 4.273 -0.091 RESID 46 (E): C 175.625 175.625 177.022 -1.397 RESID 46 (E): CA 55.628 55.628 58.525 -2.897 RESID 46 (E): CB 27.597 27.597 29.706 -2.109 RESID 46 (E): H 8.561 8.561 8.454 0.107 RESID 47 (T): N 107.019 107.019 111.372 -4.353 RESID 47 (T): HA 4.277 4.277 4.590 -0.313 RESID 47 (T): C 173.242 173.242 173.046 0.196 RESID 47 (T): CA 58.709 58.709 61.232 -2.523 RESID 47 (T): CB 67.971 67.971 68.656 -0.685 RESID 47 (T): H 8.053 8.053 7.941 0.112 RESID 48 (N): N 117.468 117.468 115.994 1.474 RESID 48 (N): HA 4.335 4.335 4.336 -0.001 RESID 48 (N): C 171.106 171.106 174.593 -3.487 RESID 48 (N): CA 52.130 52.130 54.392 -2.262 RESID 48 (N): CB 35.645 35.645 36.968 -1.323 RESID 48 (N): H 8.230 8.230 8.420 -0.190 RESID 49 (K): N 117.523 117.523 118.628 -1.105 RESID 49 (K): HA 4.296 4.296 4.199 0.097 RESID 49 (K): C 173.910 173.910 176.900 -2.990 RESID 49 (K): CA 52.763 52.763 56.863 -4.100 RESID 49 (K): CB 31.039 31.039 33.086 -2.047 RESID 49 (K): H 7.517 7.517 7.752 -0.235 RESID 50 (S): N 115.960 115.960 117.083 -1.123 RESID 50 (S): HA 4.197 4.197 4.428 -0.231 RESID 50 (S): C 173.417 173.417 175.426 -2.009 RESID 50 (S): CA 55.614 55.614 58.769 -3.155 RESID 50 (S): CB 61.524 61.524 63.709 -2.184 RESID 50 (S): H 8.705 8.705 8.617 0.088 RESID 51 (R): N 124.058 124.058 124.802 -0.744 RESID 51 (R): HA 4.308 4.308 4.537 -0.229 RESID 51 (R): C 174.657 174.657 176.648 -1.991 RESID 51 (R): CA 53.393 53.393 55.450 -2.057 RESID 51 (R): CB 28.779 28.779 30.660 -1.881 RESID 51 (R): H 9.023 9.023 8.628 0.395 RESID 52 (G): N 106.703 106.703 107.462 -0.759 RESID 52 (G): C 168.863 168.863 173.721 -4.858 RESID 52 (G): CA 42.919 42.919 45.668 -2.749 RESID 52 (G): H 9.129 9.129 8.354 0.775 RESID 53 (F): N 112.307 112.307 117.803 -5.496 RESID 53 (F): HA 5.243 5.243 5.344 -0.101 RESID 53 (F): C 169.552 169.552 172.827 -3.275 RESID 53 (F): CA 52.095 52.095 54.153 -2.058 RESID 53 (F): CB 38.914 38.914 40.619 -1.705 RESID 53 (F): H 6.845 6.845 7.385 -0.540 RESID 54 (A): N 120.987 120.987 124.716 -3.729 RESID 54 (A): HA 4.894 4.894 4.354 0.540 RESID 54 (A): C 171.062 171.062 174.261 -3.199 RESID 54 (A): CA 47.049 47.049 51.253 -4.204 RESID 54 (A): CB 22.826 22.826 22.378 0.449 RESID 54 (A): H 8.970 8.970 8.202 0.768 RESID 55 (F): N 114.157 114.157 119.551 -5.394 RESID 55 (F): HA 5.768 5.768 4.955 0.813 RESID 55 (F): C 173.605 173.605 173.115 0.490 RESID 55 (F): CA 53.080 53.080 56.493 -3.413 RESID 55 (F): CB 40.029 40.029 42.898 -2.869 RESID 55 (F): H 8.837 8.837 8.753 0.084 RESID 56 (V): N 123.812 123.812 125.234 -1.422 RESID 56 (V): HA 4.474 4.474 4.258 0.216 RESID 56 (V): C 171.401 171.401 174.070 -2.669 RESID 56 (V): CA 57.848 57.848 60.407 -2.558 RESID 56 (V): CB 32.527 32.527 35.884 -3.357 RESID 56 (V): H 8.558 8.558 7.924 0.634 RESID 57 (T): N 123.000 123.000 119.040 3.960 RESID 57 (T): HA 4.974 4.974 4.784 0.190 RESID 57 (T): C 171.340 171.340 173.176 -1.836 RESID 57 (T): CA 58.659 58.659 60.997 -2.338 RESID 57 (T): CB 66.662 66.662 71.198 -4.536 RESID 57 (T): H 8.808 8.808 8.179 0.629 RESID 58 (F): N 128.385 128.385 123.526 4.859 RESID 58 (F): HA 4.683 4.683 5.132 -0.449 RESID 58 (F): C 172.367 172.367 175.613 -3.246 RESID 58 (F): CA 55.449 55.449 56.211 -0.762 RESID 58 (F): CB 37.909 37.909 41.435 -3.526 RESID 58 (F): H 8.835 8.835 8.502 0.333 RESID 59 (E): N 121.627 121.627 124.159 -2.532 RESID 59 (E): HA 3.766 3.766 4.155 -0.389 RESID 59 (E): C 173.666 173.666 176.849 -3.183 RESID 59 (E): CA 56.293 56.293 58.900 -2.607 RESID 59 (E): CB 27.787 27.787 30.306 -2.519 RESID 59 (E): H 8.067 8.067 8.856 -0.789 RESID 60 (S): N 112.302 112.302 113.914 -1.612 RESID 60 (S): HA 5.163 5.163 4.825 0.338 RESID 60 (S): CA 50.137 50.137 56.021 -5.884 RESID 60 (S): CB 61.350 61.350 63.679 -2.329 RESID 60 (S): H 9.333 9.333 7.724 1.609 RESID 61 (P): HA 3.998 3.998 4.437 -0.439 RESID 61 (P): CA 61.850 61.850 64.719 -2.869 RESID 61 (P): CB 29.391 29.391 31.944 -2.553 RESID 62 (A): N 121.088 121.088 122.541 -1.453 RESID 62 (A): HA 3.932 3.932 4.022 -0.090 RESID 62 (A): C 176.826 176.826 179.493 -2.667 RESID 62 (A): CA 52.266 52.266 55.327 -3.061 RESID 62 (A): CB 15.618 15.618 18.082 -2.464 RESID 62 (A): H 7.821 7.821 8.360 -0.539 RESID 63 (D): N 120.099 120.099 119.252 0.847 RESID 63 (D): HA 4.092 4.092 4.366 -0.274 RESID 63 (D): C 174.505 174.505 178.029 -3.524 RESID 63 (D): CA 53.809 53.809 57.160 -3.351 RESID 63 (D): CB 37.374 37.374 40.065 -2.691 RESID 63 (D): H 6.960 6.960 7.946 -0.986 RESID 64 (A): N 119.533 119.533 121.123 -1.590 RESID 64 (A): HA 3.141 3.141 3.076 0.065 RESID 64 (A): C 176.037 176.037 178.827 -2.790 RESID 64 (A): CA 51.399 51.399 53.903 -2.504 RESID 64 (A): CB 15.565 15.565 18.540 -2.975 RESID 64 (A): H 6.771 6.771 7.287 -0.516 RESID 65 (K): N 117.395 117.395 119.128 -1.733 RESID 65 (K): HA 3.727 3.727 3.824 -0.097 RESID 65 (K): C 176.716 176.716 178.903 -2.187 RESID 65 (K): CA 56.684 56.684 59.780 -3.096 RESID 65 (K): CB 29.183 29.183 32.278 -3.095 RESID 65 (K): H 7.478 7.478 7.598 -0.120 RESID 66 (D): N 120.839 120.839 119.476 1.363 RESID 66 (D): HA 4.183 4.183 4.343 -0.160 RESID 66 (D): C 175.111 175.111 177.699 -2.588 RESID 66 (D): CA 54.430 54.430 56.725 -2.295 RESID 66 (D): CB 37.720 37.720 40.626 -2.905 RESID 66 (D): H 7.403 7.403 7.995 -0.592 RESID 67 (A): N 122.056 122.056 120.009 2.047 RESID 67 (A): HA 2.160 2.160 2.922 -0.762 RESID 67 (A): C 176.448 176.448 177.761 -1.313 RESID 67 (A): CA 51.299 51.299 53.598 -2.299 RESID 67 (A): CB 17.253 17.253 18.254 -1.001 RESID 67 (A): H 7.737 7.737 7.643 0.094 RESID 68 (A): N 118.624 118.624 117.656 0.968 RESID 68 (A): HA 3.699 3.699 4.569 -0.870 RESID 68 (A): C 176.619 176.619 177.639 -1.020 RESID 68 (A): CA 52.280 52.280 51.957 0.323 RESID 68 (A): CB 14.849 14.849 19.510 -4.661 RESID 68 (A): H 8.108 8.108 7.170 0.938 RESID 69 (R): N 116.265 116.265 117.003 -0.738 RESID 69 (R): HA 3.932 3.932 4.435 -0.503 RESID 69 (R): C 175.857 175.857 176.618 -0.761 RESID 69 (R): CA 55.734 55.734 57.226 -1.492 RESID 69 (R): CB 27.249 27.249 31.598 -4.349 RESID 69 (R): H 7.599 7.599 7.728 -0.129 RESID 70 (D): N 116.202 116.202 119.252 -3.050 RESID 70 (D): HA 4.555 4.555 4.705 -0.150 RESID 70 (D): C 174.867 174.867 176.212 -1.345 RESID 70 (D): CA 53.314 53.314 55.471 -2.156 RESID 70 (D): CB 39.839 39.839 41.747 -1.908 RESID 70 (D): H 7.657 7.657 8.053 -0.396 RESID 71 (M): N 111.561 111.561 117.799 -6.238 RESID 71 (M): HA 4.742 4.742 4.587 0.155 RESID 71 (M): C 175.174 175.174 175.638 -0.464 RESID 71 (M): CA 50.378 50.378 55.839 -5.461 RESID 71 (M): CB 29.047 29.047 33.730 -4.683 RESID 71 (M): H 8.069 8.069 7.573 0.496 RESID 72 (N): N 116.196 116.196 118.232 -2.036 RESID 72 (N): HA 4.281 4.281 4.648 -0.367 RESID 72 (N): C 173.812 173.812 176.089 -2.277 RESID 72 (N): CA 53.826 53.826 54.313 -0.487 RESID 72 (N): CB 35.885 35.885 38.392 -2.507 RESID 72 (N): H 7.442 7.442 7.945 -0.503 RESID 73 (G): N 116.956 116.956 108.888 8.068 RESID 73 (G): C 171.629 171.629 174.561 -2.932 RESID 73 (G): CA 43.091 43.091 45.673 -2.582 RESID 73 (G): H 8.884 8.884 8.885 -0.001 RESID 74 (K): N 120.829 120.829 119.750 1.079 RESID 74 (K): HA 4.240 4.240 4.469 -0.229 RESID 74 (K): C 172.132 172.132 175.507 -3.375 RESID 74 (K): CA 52.333 52.333 55.720 -3.387 RESID 74 (K): CB 30.131 30.131 33.882 -3.751 RESID 74 (K): H 7.797 7.797 7.743 0.054 RESID 75 (S): N 112.883 112.883 113.717 -0.834 RESID 75 (S): HA 4.940 4.940 5.153 -0.213 RESID 75 (S): C 171.838 171.838 172.990 -1.152 RESID 75 (S): CA 54.722 54.722 56.426 -1.704 RESID 75 (S): CB 61.242 61.242 65.152 -3.910 RESID 75 (S): H 8.037 8.037 8.286 -0.249 RESID 76 (L): N 127.669 127.669 124.088 3.581 RESID 76 (L): HA 4.436 4.436 4.671 -0.235 RESID 76 (L): C 173.849 173.849 175.892 -2.043 RESID 76 (L): CA 51.775 51.775 55.518 -3.743 RESID 76 (L): CB 41.886 41.886 44.495 -2.609 RESID 76 (L): H 8.988 8.988 8.538 0.450 RESID 77 (D): N 129.054 129.054 126.591 2.463 RESID 77 (D): HA 4.174 4.174 4.306 -0.132 RESID 77 (D): C 173.415 173.415 176.443 -3.028 RESID 77 (D): CA 52.876 52.876 55.480 -2.604 RESID 77 (D): CB 36.413 36.413 40.154 -3.741 RESID 77 (D): H 9.523 9.523 9.341 0.182 RESID 78 (G): N 101.915 101.915 103.193 -1.278 RESID 78 (G): C 170.989 170.989 174.096 -3.107 RESID 78 (G): CA 42.769 42.769 45.378 -2.609 RESID 78 (G): H 8.396 8.396 8.274 0.122 RESID 79 (K): N 119.791 119.791 121.320 -1.529 RESID 79 (K): HA 4.546 4.546 4.600 -0.054 RESID 79 (K): C 171.513 171.513 175.117 -3.604 RESID 79 (K): CA 50.277 50.277 53.889 -3.612 RESID 79 (K): CB 31.955 31.955 33.247 -1.292 RESID 79 (K): H 7.269 7.269 7.852 -0.583 RESID 80 (A): N 125.002 125.002 129.857 -4.855 RESID 80 (A): HA 4.365 4.365 4.518 -0.153 RESID 80 (A): C 175.007 175.007 177.633 -2.626 RESID 80 (A): CA 48.381 48.381 51.197 -2.816 RESID 80 (A): CB 15.215 15.215 18.275 -3.060 RESID 80 (A): H 8.235 8.235 8.797 -0.562 RESID 81 (I): N 119.947 119.947 119.749 0.198 RESID 81 (I): HA 4.614 4.614 4.131 0.483 RESID 81 (I): C 172.389 172.389 174.643 -2.254 RESID 81 (I): CA 57.921 57.921 61.864 -3.943 RESID 81 (I): CB 37.547 37.547 38.824 -1.277 RESID 81 (I): H 8.204 8.204 7.524 0.680 RESID 82 (K): N 123.700 123.700 122.524 1.176 RESID 82 (K): HA 4.846 4.846 4.629 0.217 RESID 82 (K): C 172.571 172.571 175.072 -2.501 RESID 82 (K): CA 51.341 51.341 54.753 -3.412 RESID 82 (K): CB 31.948 31.948 35.624 -3.676 RESID 82 (K): H 8.460 8.460 8.673 -0.213 RESID 83 (V): N 123.707 123.707 123.143 0.564 RESID 83 (V): HA 5.068 5.068 5.031 0.037 RESID 83 (V): C 171.831 171.831 175.290 -3.459 RESID 83 (V): CA 57.954 57.954 61.605 -3.651 RESID 83 (V): CB 31.979 31.979 34.330 -2.351 RESID 83 (V): H 8.653 8.653 8.593 0.060 RESID 84 (E): N 123.150 123.150 127.018 -3.868 RESID 84 (E): HA 4.684 4.684 4.890 -0.206 RESID 84 (E): C 172.141 172.141 174.681 -2.540 RESID 84 (E): CA 51.305 51.305 53.969 -2.664 RESID 84 (E): CB 31.690 31.690 32.754 -1.063 RESID 84 (E): H 8.977 8.977 9.396 -0.419 RESID 85 (Q): N 121.740 121.740 118.115 3.625 RESID 85 (Q): HA 4.249 4.249 4.583 -0.334 RESID 85 (Q): C 173.263 173.263 175.269 -2.006 RESID 85 (Q): CA 54.257 54.257 54.274 -0.017 RESID 85 (Q): CB 26.519 26.519 30.307 -3.788 RESID 85 (Q): H 8.835 8.835 8.668 0.167 RESID 86 (A): N 127.885 127.885 129.545 -1.660 RESID 86 (A): HA 4.434 4.434 4.297 0.137 RESID 86 (A): C 174.487 174.487 176.830 -2.343 RESID 86 (A): CA 50.016 50.016 52.481 -2.465 RESID 86 (A): CB 16.340 16.340 17.860 -1.520 RESID 86 (A): H 8.608 8.608 8.880 -0.272 RESID 87 (T): N 113.372 113.372 116.476 -3.104 RESID 87 (T): HA 4.339 4.339 4.700 -0.361 RESID 87 (T): C 171.331 171.331 172.940 -1.609 RESID 87 (T): CA 58.219 58.219 61.394 -3.175 RESID 87 (T): CB 67.397 67.397 70.398 -3.001 RESID 87 (T): H 8.271 8.271 7.891 0.380 RESID 88 (K): N 123.502 123.502 121.150 2.352 RESID 88 (K): HA 4.473 4.473 4.782 -0.309 RESID 88 (K): CA 51.611 51.611 53.199 -1.588 RESID 88 (K): CB 29.867 29.867 32.026 -2.159 RESID 88 (K): H 8.203 8.203 8.270 -0.067 RESID 89 (P): HA 4.194 4.194 4.366 -0.172 RESID 89 (P): C 173.726 173.726 177.713 -3.987 RESID 89 (P): CA 60.070 60.070 64.323 -4.253 RESID 89 (P): CB 29.315 29.315 32.141 -2.826 RESID 90 (S): N 115.260 115.260 116.860 -1.600 RESID 90 (S): HA 4.229 4.229 4.336 -0.107 RESID 90 (S): C 171.123 171.123 172.842 -1.719 RESID 90 (S): CA 55.017 55.017 59.296 -4.279 RESID 90 (S): CB 60.977 60.977 61.802 -0.825 RESID 90 (S): H 7.991 7.991 8.183 -0.192 RESID 91 (F): N 121.128 121.128 124.914 -3.786 RESID 91 (F): HA 4.527 4.527 4.539 -0.012 RESID 91 (F): C 171.798 171.798 173.863 -2.065 RESID 91 (F): CA 54.467 54.467 56.565 -2.098 RESID 91 (F): CB 37.008 37.008 39.934 -2.925 RESID 91 (F): H 8.004 8.004 7.877 0.127 N HA C CA CB H RESID 3 (M): 2.509 -0.359 -1.697 -2.499 -6.178 -0.252 RESID 4 (V): 1.771 -0.244 -2.649 -3.924 -2.158 -0.139 RESID 5 (E): 3.241 -0.233 -2.957 -2.935 -0.861 -0.245 RESID 6 (A): 0.717 -0.167 -1.861 -2.361 -1.611 0.966 RESID 7 (D): -3.087 -0.404 -1.963 -2.003 -5.076 0.328 RESID 8 (R): -1.004 -0.274 ----- 0.645 -2.592 -0.060 RESID 9 (P): ----- -0.101 -2.321 -2.077 -2.069 ----- RESID 10 (G): 0.683 ----- -4.164 -2.874 ----- 1.349 RESID 11 (K): 2.500 0.112 -3.969 -2.721 -1.726 -0.044 RESID 12 (L): 4.121 0.124 -2.964 -3.087 -3.662 1.352 RESID 13 (F): 3.208 -0.292 -2.796 -3.794 -5.045 0.659 RESID 14 (I): 4.239 -0.428 -3.374 -4.421 -5.770 0.090 RESID 15 (G): -2.375 ----- -3.098 -4.681 ----- 0.251 RESID 16 (G): -3.488 ----- -1.514 -2.885 ----- -0.672 RESID 17 (L): -4.912 -0.474 -0.263 -2.743 -2.705 -0.426 RESID 18 (N): 4.157 -0.306 -0.291 -3.141 -3.753 1.084 RESID 19 (T): 11.652 -0.714 -2.996 -1.438 -3.767 0.266 RESID 20 (E): -1.649 -0.350 -1.560 -2.140 -3.190 0.473 RESID 21 (T): 2.544 -0.409 -2.127 -0.610 -4.126 -0.452 RESID 22 (N): 7.787 -0.219 -4.304 -4.540 -3.336 -0.297 RESID 23 (E): -4.842 -0.307 ----- -1.996 -3.577 1.246 RESID 24 (K): 0.660 -0.422 -1.065 -2.858 -2.052 -0.507 RESID 25 (A): 3.509 -0.224 -0.406 -1.680 -3.179 -0.148 RESID 26 (L): -3.986 -0.006 -2.358 -2.254 -1.306 -0.155 RESID 27 (E): 0.338 -0.337 -2.524 -2.869 -2.100 -0.196 RESID 28 (A): 0.784 -0.090 -1.387 -2.545 -3.073 0.170 RESID 29 (V): -3.170 0.250 -2.194 -4.228 -1.757 0.313 RESID 30 (F): 1.401 -0.509 -2.474 1.502 -4.565 0.564 RESID 31 (G): 1.069 ----- -1.812 -1.693 ----- -0.183 RESID 32 (K): -1.780 -0.350 -2.433 -1.664 -4.126 -1.059 RESID 33 (Y): -5.340 -0.326 -4.593 -3.095 -3.661 -0.022 RESID 34 (G): -0.129 ----- -3.795 -3.613 ----- -0.325 RESID 35 (R): -4.990 -0.701 -1.122 0.183 -2.776 -0.801 RESID 36 (I): 3.574 -0.256 -2.271 -4.157 -1.899 0.119 RESID 37 (V): -3.028 -0.191 -1.413 -2.427 -3.130 -0.003 RESID 38 (E): -1.182 -0.176 -3.391 -2.214 -3.196 -0.382 RESID 39 (V): 2.384 0.171 -3.562 -2.280 -1.769 0.022 RESID 40 (L): -0.549 -0.037 -2.668 -3.174 -2.416 0.219 RESID 41 (L): -0.840 -0.245 -2.691 -3.022 -2.119 0.599 RESID 42 (M): 0.423 -0.120 -3.131 -1.801 -4.429 -0.040 RESID 43 (K): 2.833 0.145 -2.114 -3.458 -2.780 0.242 RESID 44 (D): 2.430 -0.157 -2.162 -3.373 -2.730 -0.131 RESID 45 (R): 7.745 -0.494 -1.957 -0.503 -2.242 0.270 RESID 46 (E): -5.301 -0.091 -1.397 -2.897 -2.109 0.107 RESID 47 (T): -4.353 -0.313 0.196 -2.523 -0.685 0.112 RESID 48 (N): 1.474 -0.001 -3.487 -2.262 -1.323 -0.190 RESID 49 (K): -1.105 0.097 -2.990 -4.100 -2.047 -0.235 RESID 50 (S): -1.123 -0.231 -2.009 -3.155 -2.184 0.088 RESID 51 (R): -0.744 -0.229 -1.991 -2.057 -1.881 0.395 RESID 52 (G): -0.759 ----- -4.858 -2.749 ----- 0.775 RESID 53 (F): -5.496 -0.101 -3.275 -2.058 -1.705 -0.540 RESID 54 (A): -3.729 0.540 -3.199 -4.204 0.449 0.768 RESID 55 (F): -5.394 0.813 0.490 -3.413 -2.869 0.084 RESID 56 (V): -1.422 0.216 -2.669 -2.558 -3.357 0.634 RESID 57 (T): 3.960 0.190 -1.836 -2.338 -4.536 0.629 RESID 58 (F): 4.859 -0.449 -3.246 -0.762 -3.526 0.333 RESID 59 (E): -2.532 -0.389 -3.183 -2.607 -2.519 -0.789 RESID 60 (S): -1.612 0.338 ----- -5.884 -2.329 1.609 RESID 61 (P): ----- -0.439 ----- -2.869 -2.553 ----- RESID 62 (A): -1.453 -0.090 -2.667 -3.061 -2.464 -0.539 RESID 63 (D): 0.847 -0.274 -3.524 -3.351 -2.691 -0.986 RESID 64 (A): -1.590 0.065 -2.790 -2.504 -2.975 -0.516 RESID 65 (K): -1.733 -0.097 -2.187 -3.096 -3.095 -0.120 RESID 66 (D): 1.363 -0.160 -2.588 -2.295 -2.905 -0.592 RESID 67 (A): 2.047 -0.762 -1.313 -2.299 -1.001 0.094 RESID 68 (A): 0.968 -0.870 -1.020 0.323 -4.661 0.938 RESID 69 (R): -0.738 -0.503 -0.761 -1.492 -4.349 -0.129 RESID 70 (D): -3.050 -0.150 -1.345 -2.156 -1.908 -0.396 RESID 71 (M): -6.238 0.155 -0.464 -5.461 -4.683 0.496 RESID 72 (N): -2.036 -0.367 -2.277 -0.487 -2.507 -0.503 RESID 73 (G): 8.068 ----- -2.932 -2.582 ----- -0.001 RESID 74 (K): 1.079 -0.229 -3.375 -3.387 -3.751 0.054 RESID 75 (S): -0.834 -0.213 -1.152 -1.704 -3.910 -0.249 RESID 76 (L): 3.581 -0.235 -2.043 -3.743 -2.609 0.450 RESID 77 (D): 2.463 -0.132 -3.028 -2.604 -3.741 0.182 RESID 78 (G): -1.278 ----- -3.107 -2.609 ----- 0.122 RESID 79 (K): -1.529 -0.054 -3.604 -3.612 -1.292 -0.583 RESID 80 (A): -4.855 -0.153 -2.626 -2.816 -3.060 -0.562 RESID 81 (I): 0.198 0.483 -2.254 -3.943 -1.277 0.680 RESID 82 (K): 1.176 0.217 -2.501 -3.412 -3.676 -0.213 RESID 83 (V): 0.564 0.037 -3.459 -3.651 -2.351 0.060 RESID 84 (E): -3.868 -0.206 -2.540 -2.664 -1.063 -0.419 RESID 85 (Q): 3.625 -0.334 -2.006 -0.017 -3.788 0.167 RESID 86 (A): -1.660 0.137 -2.343 -2.465 -1.520 -0.272 RESID 87 (T): -3.104 -0.361 -1.609 -3.175 -3.001 0.380 RESID 88 (K): 2.352 -0.309 ----- -1.588 -2.159 -0.067 RESID 89 (P): ----- -0.172 -3.987 -4.253 -2.826 ----- RESID 90 (S): -1.600 -0.107 -1.719 -4.279 -0.825 -0.192 RESID 91 (F): -3.786 -0.012 -2.065 -2.098 -2.925 0.127 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 86 Average Difference: 0.051 +/- 3.425 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 82 Average Difference: 0.180 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 2.590 ppm Count: 85 Average Difference: 2.369 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 2.907 ppm Count: 90 Average Difference: 2.626 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 3.059 ppm Count: 82 Average Difference: 2.814 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 86 Average Difference: -0.061 +/- 0.528 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.596 4.596 4.782 -0.186 RESID 2 (H): C 171.930 171.930 174.299 -2.369 RESID 2 (H): CA 52.879 52.879 55.630 -2.751 RESID 2 (H): CB 27.693 27.693 29.134 -1.441 RESID 3 (M): N 122.778 122.778 121.447 1.331 RESID 3 (M): HA 4.365 4.365 4.563 -0.198 RESID 3 (M): C 173.051 173.051 175.765 -2.714 RESID 3 (M): CA 52.457 52.457 55.389 -2.932 RESID 3 (M): CB 30.267 30.267 33.443 -3.176 RESID 3 (M): H 8.407 8.407 8.155 0.252 RESID 4 (V): N 121.985 121.985 120.783 1.202 RESID 4 (V): HA 3.992 3.992 4.210 -0.218 RESID 4 (V): C 173.161 173.161 174.413 -1.252 RESID 4 (V): CA 59.189 59.189 62.362 -3.173 RESID 4 (V): CB 30.313 30.313 32.282 -1.969 RESID 4 (V): H 8.170 8.170 8.333 -0.163 RESID 5 (E): N 124.990 124.990 121.225 3.765 RESID 5 (E): HA 4.162 4.162 4.553 -0.391 RESID 5 (E): C 173.208 173.208 175.652 -2.444 RESID 5 (E): CA 53.271 53.271 55.593 -2.322 RESID 5 (E): CB 27.861 27.861 29.246 -1.385 RESID 5 (E): H 8.469 8.469 8.010 0.459 RESID 6 (A): N 124.750 124.750 124.237 0.513 RESID 6 (A): HA 4.135 4.135 4.622 -0.487 RESID 6 (A): C 174.516 174.516 176.595 -2.079 RESID 6 (A): CA 49.571 49.571 52.404 -2.833 RESID 6 (A): CB 16.604 16.604 19.619 -3.014 RESID 6 (A): H 8.229 8.229 8.283 -0.054 RESID 7 (D): N 119.477 119.477 118.365 1.112 RESID 7 (D): HA 4.430 4.430 4.675 -0.245 RESID 7 (D): C 173.005 173.005 175.316 -2.311 RESID 7 (D): CA 51.032 51.032 53.908 -2.876 RESID 7 (D): CB 38.658 38.658 41.207 -2.549 RESID 7 (D): H 8.172 8.172 8.156 0.016 RESID 8 (R): N 121.454 121.454 120.393 1.061 RESID 8 (R): HA 4.103 4.103 4.168 -0.065 RESID 8 (R): CA 54.708 54.708 56.238 -1.530 RESID 8 (R): CB 27.813 27.813 29.477 -1.663 RESID 8 (R): H 8.168 8.168 8.552 -0.384 RESID 9 (P): HA 4.413 4.413 4.523 -0.110 RESID 9 (P): C 174.662 174.662 177.221 -2.559 RESID 9 (P): CA 60.806 60.806 62.950 -2.144 RESID 9 (P): CB 29.471 29.471 30.740 -1.269 RESID 10 (G): N 108.287 108.287 109.838 -1.551 RESID 10 (G): C 169.715 169.715 173.170 -3.455 RESID 10 (G): CA 42.529 42.529 45.348 -2.819 RESID 10 (G): H 8.769 8.769 8.417 0.352 RESID 11 (K): N 122.177 122.177 119.361 2.816 RESID 11 (K): HA 4.864 4.864 5.084 -0.220 RESID 11 (K): C 172.419 172.419 175.355 -2.936 RESID 11 (K): CA 53.417 53.417 55.653 -2.236 RESID 11 (K): CB 32.058 32.058 36.559 -4.501 RESID 11 (K): H 7.753 7.753 7.429 0.324 RESID 12 (L): N 127.116 127.116 121.489 5.627 RESID 12 (L): HA 4.939 4.939 5.085 -0.146 RESID 12 (L): C 173.185 173.185 175.918 -2.733 RESID 12 (L): CA 50.301 50.301 53.232 -2.931 RESID 12 (L): CB 42.075 42.075 45.850 -3.775 RESID 12 (L): H 9.465 9.465 8.577 0.888 RESID 13 (F): N 122.922 122.922 121.095 1.827 RESID 13 (F): HA 4.712 4.712 5.053 -0.341 RESID 13 (F): C 170.330 170.330 173.445 -3.115 RESID 13 (F): CA 54.041 54.041 57.033 -2.992 RESID 13 (F): CB 38.520 38.520 43.476 -4.956 RESID 13 (F): H 9.213 9.213 8.937 0.276 RESID 14 (I): N 128.128 128.128 127.108 1.020 RESID 14 (I): HA 4.815 4.815 5.203 -0.388 RESID 14 (I): C 171.441 171.441 174.251 -2.810 RESID 14 (I): CA 55.411 55.411 60.185 -4.774 RESID 14 (I): CB 36.448 36.448 41.169 -4.721 RESID 14 (I): H 8.304 8.304 7.695 0.609 RESID 15 (G): N 110.945 110.945 113.093 -2.148 RESID 15 (G): C 170.863 170.863 173.590 -2.727 RESID 15 (G): CA 40.913 40.913 43.828 -2.916 RESID 15 (G): H 8.965 8.965 8.513 0.452 RESID 16 (G): N 107.025 107.025 109.737 -2.712 RESID 16 (G): C 172.134 172.134 174.287 -2.153 RESID 16 (G): CA 42.862 42.862 44.818 -1.956 RESID 16 (G): H 7.865 7.865 8.728 -0.863 RESID 17 (L): N 115.104 115.104 119.736 -4.632 RESID 17 (L): HA 3.912 3.912 4.276 -0.364 RESID 17 (L): C 176.024 176.024 176.703 -0.679 RESID 17 (L): CA 51.583 51.583 54.540 -2.957 RESID 17 (L): CB 40.169 40.169 41.737 -1.568 RESID 17 (L): H 7.521 7.521 7.630 -0.109 RESID 18 (N): N 120.666 120.666 116.767 3.899 RESID 18 (N): HA 4.386 4.386 4.764 -0.378 RESID 18 (N): C 176.199 176.199 175.572 0.627 RESID 18 (N): CA 50.302 50.302 53.097 -2.796 RESID 18 (N): CB 35.692 35.692 40.263 -4.571 RESID 18 (N): H 9.528 9.528 8.557 0.971 RESID 19 (T): N 123.230 123.230 109.235 13.995 RESID 19 (T): HA 3.699 3.699 4.592 -0.893 RESID 19 (T): C 172.195 172.195 174.343 -2.148 RESID 19 (T): CA 62.512 62.512 62.922 -0.410 RESID 19 (T): CB 65.438 65.438 69.429 -3.991 RESID 19 (T): H 8.809 8.809 8.307 0.502 RESID 20 (E): N 118.055 118.055 120.638 -2.583 RESID 20 (E): HA 4.176 4.176 4.569 -0.393 RESID 20 (E): C 174.826 174.826 175.866 -1.040 RESID 20 (E): CA 53.181 53.181 54.865 -1.684 RESID 20 (E): CB 27.076 27.076 30.421 -3.345 RESID 20 (E): H 8.703 8.703 8.300 0.403 RESID 21 (T): N 119.209 119.209 115.976 3.233 RESID 21 (T): HA 3.930 3.930 4.343 -0.413 RESID 21 (T): C 171.688 171.688 173.549 -1.861 RESID 21 (T): CA 61.882 61.882 62.676 -0.794 RESID 21 (T): CB 65.397 65.397 69.806 -4.409 RESID 21 (T): H 7.514 7.514 8.107 -0.593 RESID 22 (N): N 126.624 126.624 118.891 7.733 RESID 22 (N): HA 4.769 4.769 4.830 -0.061 RESID 22 (N): C 172.032 172.032 176.115 -4.083 RESID 22 (N): CA 47.706 47.706 52.120 -4.414 RESID 22 (N): CB 37.373 37.373 42.255 -4.883 RESID 22 (N): H 8.031 8.031 8.318 -0.287 RESID 23 (E): N 118.056 118.056 122.474 -4.418 RESID 23 (E): HA 3.567 3.567 3.845 -0.278 RESID 23 (E): CA 58.784 58.784 61.101 -2.317 RESID 23 (E): CB 25.862 25.862 29.431 -3.569 RESID 23 (E): H 10.151 10.151 8.877 1.274 RESID 24 (K): N 118.897 118.897 117.290 1.607 RESID 24 (K): HA 4.005 4.005 4.334 -0.329 RESID 24 (K): C 176.843 176.843 178.153 -1.310 RESID 24 (K): CA 55.731 55.731 58.842 -3.111 RESID 24 (K): CB 29.371 29.371 31.776 -2.405 RESID 24 (K): H 7.839 7.839 8.393 -0.554 RESID 25 (A): N 123.210 123.210 122.053 1.157 RESID 25 (A): HA 4.169 4.169 4.089 0.080 RESID 25 (A): C 178.048 178.048 179.349 -1.301 RESID 25 (A): CA 51.868 51.868 54.269 -2.401 RESID 25 (A): CB 16.139 16.139 18.624 -2.485 RESID 25 (A): H 7.827 7.827 7.371 0.456 RESID 26 (L): N 116.466 116.466 119.636 -3.170 RESID 26 (L): HA 4.024 4.024 3.790 0.234 RESID 26 (L): C 176.375 176.375 179.058 -2.683 RESID 26 (L): CA 54.958 54.958 57.936 -2.978 RESID 26 (L): CB 39.701 39.701 41.770 -2.069 RESID 26 (L): H 7.652 7.652 7.671 -0.019 RESID 27 (E): N 119.789 119.789 118.053 1.736 RESID 27 (E): HA 3.591 3.591 3.836 -0.245 RESID 27 (E): C 176.206 176.206 178.605 -2.399 RESID 27 (E): CA 57.072 57.072 59.640 -2.568 RESID 27 (E): CB 27.067 27.067 29.221 -2.154 RESID 27 (E): H 8.480 8.480 8.152 0.328 RESID 28 (A): N 120.599 120.599 118.894 1.705 RESID 28 (A): HA 4.039 4.039 4.322 -0.283 RESID 28 (A): C 177.506 177.506 178.462 -0.956 RESID 28 (A): CA 51.907 51.907 53.489 -1.582 RESID 28 (A): CB 15.407 15.407 18.616 -3.209 RESID 28 (A): H 7.837 7.837 7.545 0.292 RESID 29 (V): N 115.536 115.536 118.238 -2.702 RESID 29 (V): HA 3.826 3.826 3.734 0.092 RESID 29 (V): C 174.998 174.998 177.208 -2.210 RESID 29 (V): CA 61.999 61.999 65.368 -3.369 RESID 29 (V): CB 29.878 29.878 31.529 -1.651 RESID 29 (V): H 7.626 7.626 7.489 0.137 RESID 30 (F): N 115.465 115.465 116.094 -0.629 RESID 30 (F): HA 4.482 4.482 5.047 -0.565 RESID 30 (F): C 174.725 174.725 177.071 -2.346 RESID 30 (F): CA 59.628 59.628 58.785 0.843 RESID 30 (F): CB 35.394 35.394 40.388 -4.994 RESID 30 (F): H 8.514 8.514 7.995 0.519 RESID 31 (G): N 108.299 108.299 107.977 0.322 RESID 31 (G): C 172.455 172.455 174.173 -1.718 RESID 31 (G): CA 43.505 43.505 45.827 -2.322 RESID 31 (G): H 8.294 8.294 8.486 -0.192 RESID 32 (K): N 117.309 117.309 118.890 -1.581 RESID 32 (K): HA 3.926 3.926 4.394 -0.468 RESID 32 (K): C 174.779 174.779 175.799 -1.020 RESID 32 (K): CA 54.700 54.700 56.345 -1.645 RESID 32 (K): CB 28.935 28.935 32.788 -3.853 RESID 32 (K): H 6.846 6.846 7.787 -0.941 RESID 33 (Y): N 115.635 115.635 119.169 -3.534 RESID 33 (Y): HA 4.117 4.117 4.696 -0.579 RESID 33 (Y): C 171.935 171.935 175.275 -3.340 RESID 33 (Y): CA 56.609 56.609 57.615 -1.006 RESID 33 (Y): CB 35.735 35.735 40.169 -4.434 RESID 33 (Y): H 7.593 7.593 8.118 -0.525 RESID 34 (G): N 104.503 104.503 106.893 -2.390 RESID 34 (G): C 168.962 168.962 172.731 -3.769 RESID 34 (G): CA 41.563 41.563 45.712 -4.149 RESID 34 (G): H 7.253 7.253 7.845 -0.592 RESID 35 (R): N 116.679 116.679 120.194 -3.515 RESID 35 (R): HA 4.115 4.115 4.725 -0.610 RESID 35 (R): C 174.272 174.272 174.288 -0.016 RESID 35 (R): CA 54.785 54.785 55.324 -0.539 RESID 35 (R): CB 27.958 27.958 31.705 -3.747 RESID 35 (R): H 8.196 8.196 9.174 -0.978 RESID 36 (I): N 128.885 128.885 123.576 5.309 RESID 36 (I): HA 3.827 3.827 4.178 -0.351 RESID 36 (I): C 173.725 173.725 175.762 -2.037 RESID 36 (I): CA 57.740 57.740 61.164 -3.424 RESID 36 (I): CB 37.006 37.006 39.642 -2.636 RESID 36 (I): H 8.760 8.760 8.577 0.183 RESID 37 (V): N 122.612 122.612 124.456 -1.844 RESID 37 (V): HA 4.083 4.083 4.258 -0.175 RESID 37 (V): C 172.917 172.917 174.527 -1.610 RESID 37 (V): CA 59.346 59.346 61.733 -2.386 RESID 37 (V): CB 30.375 30.375 32.674 -2.299 RESID 37 (V): H 8.751 8.751 8.488 0.263 RESID 38 (E): N 118.683 118.683 120.864 -2.181 RESID 38 (E): HA 4.368 4.368 4.394 -0.026 RESID 38 (E): C 170.647 170.647 173.863 -3.216 RESID 38 (E): CA 53.636 53.636 56.274 -2.638 RESID 38 (E): CB 31.112 31.112 32.283 -1.171 RESID 38 (E): H 7.075 7.075 7.885 -0.810 RESID 39 (V): N 125.880 125.880 125.771 0.109 RESID 39 (V): HA 4.319 4.319 4.158 0.161 RESID 39 (V): C 170.693 170.693 174.253 -3.560 RESID 39 (V): CA 59.056 59.056 61.103 -2.047 RESID 39 (V): CB 31.077 31.077 32.739 -1.662 RESID 39 (V): H 8.509 8.509 8.355 0.154 RESID 40 (L): N 129.331 129.331 130.526 -1.195 RESID 40 (L): HA 4.675 4.675 4.675 -0.000 RESID 40 (L): C 171.627 171.627 174.438 -2.811 RESID 40 (L): CA 50.744 50.744 54.330 -3.586 RESID 40 (L): CB 42.066 42.066 43.824 -1.758 RESID 40 (L): H 8.928 8.928 8.153 0.775 RESID 41 (L): N 128.574 128.574 125.239 3.335 RESID 41 (L): HA 4.340 4.340 4.536 -0.196 RESID 41 (L): C 172.935 172.935 176.132 -3.197 RESID 41 (L): CA 50.876 50.876 54.151 -3.276 RESID 41 (L): CB 41.547 41.547 44.440 -2.893 RESID 41 (L): H 9.023 9.023 8.426 0.597 RESID 42 (M): N 125.617 125.617 126.297 -0.680 RESID 42 (M): HA 4.357 4.357 4.394 -0.036 RESID 42 (M): C 172.606 172.606 175.454 -2.848 RESID 42 (M): CA 51.857 51.857 54.444 -2.587 RESID 42 (M): CB 27.700 27.700 31.964 -4.264 RESID 42 (M): H 7.988 7.988 8.072 -0.084 RESID 43 (K): N 121.956 121.956 120.490 1.466 RESID 43 (K): HA 4.759 4.759 4.735 0.024 RESID 43 (K): C 173.591 173.591 175.410 -1.819 RESID 43 (K): CA 51.608 51.608 54.885 -3.277 RESID 43 (K): CB 33.447 33.447 36.445 -2.998 RESID 43 (K): H 8.289 8.289 8.218 0.071 RESID 44 (D): N 123.608 123.608 123.784 -0.176 RESID 44 (D): HA 4.471 4.471 4.838 -0.367 RESID 44 (D): C 174.790 174.790 176.590 -1.800 RESID 44 (D): CA 51.279 51.279 52.867 -1.587 RESID 44 (D): CB 40.177 40.177 42.985 -2.808 RESID 44 (D): H 8.693 8.693 8.868 -0.175 RESID 45 (R): N 126.884 126.884 125.010 1.874 RESID 45 (R): HA 3.976 3.976 4.099 -0.123 RESID 45 (R): C 174.578 174.578 177.414 -2.836 RESID 45 (R): CA 55.637 55.637 58.169 -2.532 RESID 45 (R): CB 27.544 27.544 29.284 -1.740 RESID 45 (R): H 8.875 8.875 8.757 0.118 RESID 46 (E): N 117.313 117.313 120.596 -3.283 RESID 46 (E): HA 4.182 4.182 4.213 -0.031 RESID 46 (E): C 175.625 175.625 177.431 -1.806 RESID 46 (E): CA 55.628 55.628 58.743 -3.115 RESID 46 (E): CB 27.597 27.597 29.943 -2.346 RESID 46 (E): H 8.561 8.561 8.488 0.073 RESID 47 (T): N 107.019 107.019 110.620 -3.601 RESID 47 (T): HA 4.277 4.277 4.384 -0.107 RESID 47 (T): C 173.242 173.242 173.871 -0.629 RESID 47 (T): CA 58.709 58.709 62.216 -3.507 RESID 47 (T): CB 67.971 67.971 68.751 -0.780 RESID 47 (T): H 8.053 8.053 7.877 0.176 RESID 48 (N): N 117.468 117.468 118.421 -0.953 RESID 48 (N): HA 4.335 4.335 4.244 0.091 RESID 48 (N): C 171.106 171.106 174.643 -3.537 RESID 48 (N): CA 52.130 52.130 54.774 -2.644 RESID 48 (N): CB 35.645 35.645 38.131 -2.486 RESID 48 (N): H 8.230 8.230 8.129 0.101 RESID 49 (K): N 117.523 117.523 117.952 -0.429 RESID 49 (K): HA 4.296 4.296 4.074 0.222 RESID 49 (K): C 173.910 173.910 176.321 -2.411 RESID 49 (K): CA 52.763 52.763 57.758 -4.995 RESID 49 (K): CB 31.039 31.039 33.321 -2.281 RESID 49 (K): H 7.517 7.517 7.964 -0.447 RESID 50 (S): N 115.960 115.960 115.962 -0.002 RESID 50 (S): HA 4.197 4.197 4.696 -0.499 RESID 50 (S): C 173.417 173.417 174.341 -0.924 RESID 50 (S): CA 55.614 55.614 57.640 -2.026 RESID 50 (S): CB 61.524 61.524 64.314 -2.790 RESID 50 (S): H 8.705 8.705 8.472 0.233 RESID 51 (R): N 124.058 124.058 120.539 3.519 RESID 51 (R): HA 4.308 4.308 4.696 -0.388 RESID 51 (R): C 174.657 174.657 177.081 -2.424 RESID 51 (R): CA 53.393 53.393 53.946 -0.553 RESID 51 (R): CB 28.779 28.779 32.158 -3.379 RESID 51 (R): H 9.023 9.023 8.075 0.948 RESID 52 (G): N 106.703 106.703 109.261 -2.558 RESID 52 (G): C 168.863 168.863 172.952 -4.089 RESID 52 (G): CA 42.919 42.919 45.072 -2.154 RESID 52 (G): H 9.129 9.129 9.008 0.121 RESID 53 (F): N 112.307 112.307 116.070 -3.763 RESID 53 (F): HA 5.243 5.243 5.502 -0.259 RESID 53 (F): C 169.552 169.552 172.667 -3.115 RESID 53 (F): CA 52.095 52.095 54.796 -2.701 RESID 53 (F): CB 38.914 38.914 41.020 -2.107 RESID 53 (F): H 6.845 6.845 7.529 -0.684 RESID 54 (A): N 120.987 120.987 121.699 -0.712 RESID 54 (A): HA 4.894 4.894 4.549 0.345 RESID 54 (A): C 171.062 171.062 174.299 -3.237 RESID 54 (A): CA 47.049 47.049 51.573 -4.524 RESID 54 (A): CB 22.826 22.826 22.679 0.147 RESID 54 (A): H 8.970 8.970 8.752 0.218 RESID 55 (F): N 114.157 114.157 119.223 -5.066 RESID 55 (F): HA 5.768 5.768 4.858 0.910 RESID 55 (F): C 173.605 173.605 173.049 0.556 RESID 55 (F): CA 53.080 53.080 56.274 -3.194 RESID 55 (F): CB 40.029 40.029 43.278 -3.249 RESID 55 (F): H 8.837 8.837 8.402 0.435 RESID 56 (V): N 123.812 123.812 126.379 -2.567 RESID 56 (V): HA 4.474 4.474 3.814 0.660 RESID 56 (V): C 171.401 171.401 174.806 -3.405 RESID 56 (V): CA 57.848 57.848 60.322 -2.474 RESID 56 (V): CB 32.527 32.527 33.924 -1.397 RESID 56 (V): H 8.558 8.558 8.444 0.114 RESID 57 (T): N 123.000 123.000 122.414 0.586 RESID 57 (T): HA 4.974 4.974 4.359 0.615 RESID 57 (T): C 171.340 171.340 173.379 -2.039 RESID 57 (T): CA 58.659 58.659 63.103 -4.444 RESID 57 (T): CB 66.662 66.662 69.550 -2.888 RESID 57 (T): H 8.808 8.808 7.337 1.471 RESID 58 (F): N 128.385 128.385 118.674 9.711 RESID 58 (F): HA 4.683 4.683 4.818 -0.135 RESID 58 (F): C 172.367 172.367 174.996 -2.629 RESID 58 (F): CA 55.449 55.449 57.475 -2.026 RESID 58 (F): CB 37.909 37.909 42.087 -4.178 RESID 58 (F): H 8.835 8.835 8.520 0.315 RESID 59 (E): N 121.627 121.627 125.293 -3.666 RESID 59 (E): HA 3.766 3.766 4.065 -0.299 RESID 59 (E): C 173.666 173.666 176.353 -2.687 RESID 59 (E): CA 56.293 56.293 59.392 -3.099 RESID 59 (E): CB 27.787 27.787 30.159 -2.372 RESID 59 (E): H 8.067 8.067 8.828 -0.761 RESID 60 (S): N 112.302 112.302 111.856 0.446 RESID 60 (S): HA 5.163 5.163 4.894 0.269 RESID 60 (S): CA 50.137 50.137 55.574 -5.437 RESID 60 (S): CB 61.350 61.350 64.836 -3.486 RESID 60 (S): H 9.333 9.333 8.696 0.637 RESID 61 (P): HA 3.998 3.998 4.444 -0.446 RESID 61 (P): CA 61.850 61.850 65.544 -3.694 RESID 61 (P): CB 29.391 29.391 31.937 -2.546 RESID 62 (A): N 121.088 121.088 119.693 1.395 RESID 62 (A): HA 3.932 3.932 4.123 -0.191 RESID 62 (A): C 176.826 176.826 179.163 -2.337 RESID 62 (A): CA 52.266 52.266 54.571 -2.305 RESID 62 (A): CB 15.618 15.618 18.316 -2.698 RESID 62 (A): H 7.821 7.821 8.393 -0.572 RESID 63 (D): N 120.099 120.099 118.347 1.752 RESID 63 (D): HA 4.092 4.092 4.459 -0.367 RESID 63 (D): C 174.505 174.505 177.474 -2.969 RESID 63 (D): CA 53.809 53.809 56.328 -2.519 RESID 63 (D): CB 37.374 37.374 40.876 -3.502 RESID 63 (D): H 6.960 6.960 7.787 -0.827 RESID 64 (A): N 119.533 119.533 123.391 -3.858 RESID 64 (A): HA 3.141 3.141 3.012 0.129 RESID 64 (A): C 176.037 176.037 179.018 -2.981 RESID 64 (A): CA 51.399 51.399 54.650 -3.251 RESID 64 (A): CB 15.565 15.565 18.676 -3.111 RESID 64 (A): H 6.771 6.771 7.354 -0.583 RESID 65 (K): N 117.395 117.395 117.019 0.376 RESID 65 (K): HA 3.727 3.727 3.823 -0.096 RESID 65 (K): C 176.716 176.716 178.288 -1.572 RESID 65 (K): CA 56.684 56.684 59.433 -2.749 RESID 65 (K): CB 29.183 29.183 31.754 -2.571 RESID 65 (K): H 7.478 7.478 8.038 -0.560 RESID 66 (D): N 120.839 120.839 119.292 1.547 RESID 66 (D): HA 4.183 4.183 4.455 -0.272 RESID 66 (D): C 175.111 175.111 177.372 -2.261 RESID 66 (D): CA 54.430 54.430 56.762 -2.332 RESID 66 (D): CB 37.720 37.720 41.118 -3.398 RESID 66 (D): H 7.403 7.403 7.649 -0.246 RESID 67 (A): N 122.056 122.056 122.966 -0.910 RESID 67 (A): HA 2.160 2.160 2.935 -0.775 RESID 67 (A): C 176.448 176.448 178.681 -2.233 RESID 67 (A): CA 51.299 51.299 54.611 -3.312 RESID 67 (A): CB 17.253 17.253 18.078 -0.826 RESID 67 (A): H 7.737 7.737 7.202 0.535 RESID 68 (A): N 118.624 118.624 119.132 -0.508 RESID 68 (A): HA 3.699 3.699 4.140 -0.441 RESID 68 (A): C 176.619 176.619 178.873 -2.254 RESID 68 (A): CA 52.280 52.280 53.967 -1.687 RESID 68 (A): CB 14.849 14.849 18.227 -3.378 RESID 68 (A): H 8.108 8.108 7.317 0.791 RESID 69 (R): N 116.265 116.265 118.728 -2.463 RESID 69 (R): HA 3.932 3.932 4.165 -0.233 RESID 69 (R): C 175.857 175.857 177.027 -1.170 RESID 69 (R): CA 55.734 55.734 58.352 -2.618 RESID 69 (R): CB 27.249 27.249 30.192 -2.943 RESID 69 (R): H 7.599 7.599 7.320 0.279 RESID 70 (D): N 116.202 116.202 117.425 -1.223 RESID 70 (D): HA 4.555 4.555 4.579 -0.024 RESID 70 (D): C 174.867 174.867 176.824 -1.957 RESID 70 (D): CA 53.314 53.314 55.652 -2.338 RESID 70 (D): CB 39.839 39.839 42.601 -2.762 RESID 70 (D): H 7.657 7.657 7.836 -0.179 RESID 71 (M): N 111.561 111.561 118.596 -7.035 RESID 71 (M): HA 4.742 4.742 4.442 0.300 RESID 71 (M): C 175.174 175.174 174.718 0.456 RESID 71 (M): CA 50.378 50.378 56.510 -6.132 RESID 71 (M): CB 29.047 29.047 33.960 -4.913 RESID 71 (M): H 8.069 8.069 7.416 0.653 RESID 72 (N): N 116.196 116.196 116.546 -0.350 RESID 72 (N): HA 4.281 4.281 4.535 -0.254 RESID 72 (N): C 173.812 173.812 176.561 -2.749 RESID 72 (N): CA 53.826 53.826 54.128 -0.302 RESID 72 (N): CB 35.885 35.885 38.088 -2.203 RESID 72 (N): H 7.442 7.442 8.373 -0.931 RESID 73 (G): N 116.956 116.956 107.881 9.075 RESID 73 (G): C 171.629 171.629 174.595 -2.966 RESID 73 (G): CA 43.091 43.091 45.939 -2.848 RESID 73 (G): H 8.884 8.884 8.851 0.033 RESID 74 (K): N 120.829 120.829 122.054 -1.225 RESID 74 (K): HA 4.240 4.240 4.410 -0.170 RESID 74 (K): C 172.132 172.132 176.194 -4.062 RESID 74 (K): CA 52.333 52.333 55.878 -3.545 RESID 74 (K): CB 30.131 30.131 33.318 -3.187 RESID 74 (K): H 7.797 7.797 7.938 -0.141 RESID 75 (S): N 112.883 112.883 114.663 -1.780 RESID 75 (S): HA 4.940 4.940 4.921 0.019 RESID 75 (S): C 171.838 171.838 174.094 -2.256 RESID 75 (S): CA 54.722 54.722 57.775 -3.053 RESID 75 (S): CB 61.242 61.242 64.465 -3.223 RESID 75 (S): H 8.037 8.037 8.371 -0.334 RESID 76 (L): N 127.669 127.669 122.258 5.411 RESID 76 (L): HA 4.436 4.436 4.697 -0.261 RESID 76 (L): C 173.849 173.849 175.526 -1.677 RESID 76 (L): CA 51.775 51.775 55.495 -3.720 RESID 76 (L): CB 41.886 41.886 44.428 -2.542 RESID 76 (L): H 8.988 8.988 8.487 0.501 RESID 77 (D): N 129.054 129.054 126.455 2.599 RESID 77 (D): HA 4.174 4.174 4.321 -0.147 RESID 77 (D): C 173.415 173.415 176.442 -3.027 RESID 77 (D): CA 52.876 52.876 54.843 -1.967 RESID 77 (D): CB 36.413 36.413 40.151 -3.738 RESID 77 (D): H 9.523 9.523 9.074 0.449 RESID 78 (G): N 101.915 101.915 102.758 -0.843 RESID 78 (G): C 170.989 170.989 174.492 -3.503 RESID 78 (G): CA 42.769 42.769 45.313 -2.544 RESID 78 (G): H 8.396 8.396 8.634 -0.238 RESID 79 (K): N 119.791 119.791 122.065 -2.274 RESID 79 (K): HA 4.546 4.546 4.559 -0.013 RESID 79 (K): C 171.513 171.513 175.631 -4.118 RESID 79 (K): CA 50.277 50.277 54.160 -3.883 RESID 79 (K): CB 31.955 31.955 33.277 -1.322 RESID 79 (K): H 7.269 7.269 7.617 -0.348 RESID 80 (A): N 125.002 125.002 127.478 -2.476 RESID 80 (A): HA 4.365 4.365 4.389 -0.024 RESID 80 (A): C 175.007 175.007 177.031 -2.024 RESID 80 (A): CA 48.381 48.381 51.785 -3.404 RESID 80 (A): CB 15.215 15.215 18.206 -2.991 RESID 80 (A): H 8.235 8.235 8.736 -0.501 RESID 81 (I): N 119.947 119.947 119.734 0.213 RESID 81 (I): HA 4.614 4.614 4.597 0.017 RESID 81 (I): C 172.389 172.389 175.493 -3.104 RESID 81 (I): CA 57.921 57.921 60.933 -3.012 RESID 81 (I): CB 37.547 37.547 39.429 -1.882 RESID 81 (I): H 8.204 8.204 7.692 0.512 RESID 82 (K): N 123.700 123.700 121.047 2.653 RESID 82 (K): HA 4.846 4.846 4.690 0.156 RESID 82 (K): C 172.571 172.571 174.717 -2.146 RESID 82 (K): CA 51.341 51.341 55.144 -3.803 RESID 82 (K): CB 31.948 31.948 35.775 -3.827 RESID 82 (K): H 8.460 8.460 8.369 0.091 RESID 83 (V): N 123.707 123.707 125.283 -1.576 RESID 83 (V): HA 5.068 5.068 5.148 -0.080 RESID 83 (V): C 171.831 171.831 175.397 -3.566 RESID 83 (V): CA 57.954 57.954 61.276 -3.322 RESID 83 (V): CB 31.979 31.979 34.349 -2.369 RESID 83 (V): H 8.653 8.653 8.704 -0.051 RESID 84 (E): N 123.150 123.150 125.750 -2.600 RESID 84 (E): HA 4.684 4.684 4.868 -0.184 RESID 84 (E): C 172.141 172.141 174.743 -2.602 RESID 84 (E): CA 51.305 51.305 54.323 -3.018 RESID 84 (E): CB 31.690 31.690 34.256 -2.566 RESID 84 (E): H 8.977 8.977 9.354 -0.377 RESID 85 (Q): N 121.740 121.740 119.207 2.533 RESID 85 (Q): HA 4.249 4.249 4.669 -0.420 RESID 85 (Q): C 173.263 173.263 175.341 -2.078 RESID 85 (Q): CA 54.257 54.257 54.653 -0.396 RESID 85 (Q): CB 26.519 26.519 28.949 -2.430 RESID 85 (Q): H 8.835 8.835 8.749 0.086 RESID 86 (A): N 127.885 127.885 129.296 -1.411 RESID 86 (A): HA 4.434 4.434 4.282 0.152 RESID 86 (A): C 174.487 174.487 176.993 -2.506 RESID 86 (A): CA 50.016 50.016 52.160 -2.144 RESID 86 (A): CB 16.340 16.340 17.698 -1.358 RESID 86 (A): H 8.608 8.608 8.847 -0.239 RESID 87 (T): N 113.372 113.372 116.087 -2.715 RESID 87 (T): HA 4.339 4.339 4.495 -0.156 RESID 87 (T): C 171.331 171.331 173.210 -1.879 RESID 87 (T): CA 58.219 58.219 61.121 -2.902 RESID 87 (T): CB 67.397 67.397 70.418 -3.021 RESID 87 (T): H 8.271 8.271 7.947 0.324 RESID 88 (K): N 123.502 123.502 122.524 0.978 RESID 88 (K): HA 4.473 4.473 4.679 -0.206 RESID 88 (K): CA 51.611 51.611 53.448 -1.837 RESID 88 (K): CB 29.867 29.867 31.779 -1.912 RESID 88 (K): H 8.203 8.203 8.249 -0.046 RESID 89 (P): HA 4.194 4.194 4.499 -0.305 RESID 89 (P): C 173.726 173.726 176.701 -2.975 RESID 89 (P): CA 60.070 60.070 64.007 -3.937 RESID 89 (P): CB 29.315 29.315 32.328 -3.013 RESID 90 (S): N 115.260 115.260 112.642 2.618 RESID 90 (S): HA 4.229 4.229 4.614 -0.385 RESID 90 (S): C 171.123 171.123 172.374 -1.251 RESID 90 (S): CA 55.017 55.017 57.567 -2.550 RESID 90 (S): CB 60.977 60.977 64.719 -3.742 RESID 90 (S): H 7.991 7.991 7.604 0.387 RESID 91 (F): N 121.128 121.128 117.431 3.697 RESID 91 (F): HA 4.527 4.527 4.821 -0.294 RESID 91 (F): C 171.798 171.798 174.228 -2.430 RESID 91 (F): CA 54.467 54.467 57.280 -2.813 RESID 91 (F): CB 37.008 37.008 40.691 -3.683 RESID 91 (F): H 8.004 8.004 7.807 0.197 N HA C CA CB H RESID 3 (M): 1.331 -0.198 -2.714 -2.932 -3.176 0.252 RESID 4 (V): 1.202 -0.218 -1.252 -3.173 -1.969 -0.163 RESID 5 (E): 3.765 -0.391 -2.444 -2.322 -1.385 0.459 RESID 6 (A): 0.513 -0.487 -2.079 -2.833 -3.014 -0.054 RESID 7 (D): 1.112 -0.245 -2.311 -2.876 -2.549 0.016 RESID 8 (R): 1.061 -0.065 ----- -1.530 -1.663 -0.384 RESID 9 (P): ----- -0.110 -2.559 -2.144 -1.269 ----- RESID 10 (G): -1.551 ----- -3.455 -2.819 ----- 0.352 RESID 11 (K): 2.816 -0.220 -2.936 -2.236 -4.501 0.324 RESID 12 (L): 5.627 -0.146 -2.733 -2.931 -3.775 0.888 RESID 13 (F): 1.827 -0.341 -3.115 -2.992 -4.956 0.276 RESID 14 (I): 1.020 -0.388 -2.810 -4.774 -4.721 0.609 RESID 15 (G): -2.148 ----- -2.727 -2.916 ----- 0.452 RESID 16 (G): -2.712 ----- -2.153 -1.956 ----- -0.863 RESID 17 (L): -4.632 -0.364 -0.679 -2.957 -1.568 -0.109 RESID 18 (N): 3.899 -0.378 0.627 -2.796 -4.571 0.971 RESID 19 (T): 13.995 -0.893 -2.148 -0.410 -3.991 0.502 RESID 20 (E): -2.583 -0.393 -1.040 -1.684 -3.345 0.403 RESID 21 (T): 3.233 -0.413 -1.861 -0.794 -4.409 -0.593 RESID 22 (N): 7.733 -0.061 -4.083 -4.414 -4.883 -0.287 RESID 23 (E): -4.418 -0.278 ----- -2.317 -3.569 1.274 RESID 24 (K): 1.607 -0.329 -1.310 -3.111 -2.405 -0.554 RESID 25 (A): 1.157 0.080 -1.301 -2.401 -2.485 0.456 RESID 26 (L): -3.170 0.234 -2.683 -2.978 -2.069 -0.019 RESID 27 (E): 1.736 -0.245 -2.399 -2.568 -2.154 0.328 RESID 28 (A): 1.705 -0.283 -0.956 -1.582 -3.209 0.292 RESID 29 (V): -2.702 0.092 -2.210 -3.369 -1.651 0.137 RESID 30 (F): -0.629 -0.565 -2.346 0.843 -4.994 0.519 RESID 31 (G): 0.322 ----- -1.718 -2.322 ----- -0.192 RESID 32 (K): -1.581 -0.468 -1.020 -1.645 -3.853 -0.941 RESID 33 (Y): -3.534 -0.579 -3.340 -1.006 -4.434 -0.525 RESID 34 (G): -2.390 ----- -3.769 -4.149 ----- -0.592 RESID 35 (R): -3.515 -0.610 -0.016 -0.539 -3.747 -0.978 RESID 36 (I): 5.309 -0.351 -2.037 -3.424 -2.636 0.183 RESID 37 (V): -1.844 -0.175 -1.610 -2.386 -2.299 0.263 RESID 38 (E): -2.181 -0.026 -3.216 -2.638 -1.171 -0.810 RESID 39 (V): 0.109 0.161 -3.560 -2.047 -1.662 0.154 RESID 40 (L): -1.195 -0.000 -2.811 -3.586 -1.758 0.775 RESID 41 (L): 3.335 -0.196 -3.197 -3.276 -2.893 0.597 RESID 42 (M): -0.680 -0.036 -2.848 -2.587 -4.264 -0.084 RESID 43 (K): 1.466 0.024 -1.819 -3.277 -2.998 0.071 RESID 44 (D): -0.176 -0.367 -1.800 -1.587 -2.808 -0.175 RESID 45 (R): 1.874 -0.123 -2.836 -2.532 -1.740 0.118 RESID 46 (E): -3.283 -0.031 -1.806 -3.115 -2.346 0.073 RESID 47 (T): -3.601 -0.107 -0.629 -3.507 -0.780 0.176 RESID 48 (N): -0.953 0.091 -3.537 -2.644 -2.486 0.101 RESID 49 (K): -0.429 0.222 -2.411 -4.995 -2.281 -0.447 RESID 50 (S): -0.002 -0.499 -0.924 -2.026 -2.790 0.233 RESID 51 (R): 3.519 -0.388 -2.424 -0.553 -3.379 0.948 RESID 52 (G): -2.558 ----- -4.089 -2.154 ----- 0.121 RESID 53 (F): -3.763 -0.259 -3.115 -2.701 -2.107 -0.684 RESID 54 (A): -0.712 0.345 -3.237 -4.524 0.147 0.218 RESID 55 (F): -5.066 0.910 0.556 -3.194 -3.249 0.435 RESID 56 (V): -2.567 0.660 -3.405 -2.474 -1.397 0.114 RESID 57 (T): 0.586 0.615 -2.039 -4.444 -2.888 1.471 RESID 58 (F): 9.711 -0.135 -2.629 -2.026 -4.178 0.315 RESID 59 (E): -3.666 -0.299 -2.687 -3.099 -2.372 -0.761 RESID 60 (S): 0.446 0.269 ----- -5.437 -3.486 0.637 RESID 61 (P): ----- -0.446 ----- -3.694 -2.546 ----- RESID 62 (A): 1.395 -0.191 -2.337 -2.305 -2.698 -0.572 RESID 63 (D): 1.752 -0.367 -2.969 -2.519 -3.502 -0.827 RESID 64 (A): -3.858 0.129 -2.981 -3.251 -3.111 -0.583 RESID 65 (K): 0.376 -0.096 -1.572 -2.749 -2.571 -0.560 RESID 66 (D): 1.547 -0.272 -2.261 -2.332 -3.398 -0.246 RESID 67 (A): -0.910 -0.775 -2.233 -3.312 -0.826 0.535 RESID 68 (A): -0.508 -0.441 -2.254 -1.687 -3.378 0.791 RESID 69 (R): -2.463 -0.233 -1.170 -2.618 -2.943 0.279 RESID 70 (D): -1.223 -0.024 -1.957 -2.338 -2.762 -0.179 RESID 71 (M): -7.035 0.300 0.456 -6.132 -4.913 0.653 RESID 72 (N): -0.350 -0.254 -2.749 -0.302 -2.203 -0.931 RESID 73 (G): 9.075 ----- -2.966 -2.848 ----- 0.033 RESID 74 (K): -1.225 -0.170 -4.062 -3.545 -3.187 -0.141 RESID 75 (S): -1.780 0.019 -2.256 -3.053 -3.223 -0.334 RESID 76 (L): 5.411 -0.261 -1.677 -3.720 -2.542 0.501 RESID 77 (D): 2.599 -0.147 -3.027 -1.967 -3.738 0.449 RESID 78 (G): -0.843 ----- -3.503 -2.544 ----- -0.238 RESID 79 (K): -2.274 -0.013 -4.118 -3.883 -1.322 -0.348 RESID 80 (A): -2.476 -0.024 -2.024 -3.404 -2.991 -0.501 RESID 81 (I): 0.213 0.017 -3.104 -3.012 -1.882 0.512 RESID 82 (K): 2.653 0.156 -2.146 -3.803 -3.827 0.091 RESID 83 (V): -1.576 -0.080 -3.566 -3.322 -2.369 -0.051 RESID 84 (E): -2.600 -0.184 -2.602 -3.018 -2.566 -0.377 RESID 85 (Q): 2.533 -0.420 -2.078 -0.396 -2.430 0.086 RESID 86 (A): -1.411 0.152 -2.506 -2.144 -1.358 -0.239 RESID 87 (T): -2.715 -0.156 -1.879 -2.902 -3.021 0.324 RESID 88 (K): 0.978 -0.206 ----- -1.837 -1.912 -0.046 RESID 89 (P): ----- -0.305 -2.975 -3.937 -3.013 ----- RESID 90 (S): 2.618 -0.385 -1.251 -2.550 -3.742 0.387 RESID 91 (F): 3.697 -0.294 -2.430 -2.813 -3.683 0.197 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 86 Average Difference: -0.179 +/- 3.411 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 82 Average Difference: 0.160 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.516 ppm Count: 85 Average Difference: 2.308 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 2.925 ppm Count: 90 Average Difference: 2.706 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 3.018 ppm Count: 82 Average Difference: 2.820 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 86 Average Difference: -0.058 +/- 0.512 ppm