For BMRB entry 18292: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 121.707 4.012 RESID 2 (Q): HA 4.571 4.571 4.802 -0.231 RESID 2 (Q): CA 50.502 50.502 54.188 -3.686 RESID 2 (Q): CB 26.254 26.254 30.177 -3.923 RESID 2 (Q): H 8.471 8.471 7.861 0.610 RESID 3 (P): HA 4.311 4.311 4.393 -0.082 RESID 3 (P): C 173.634 173.634 175.737 -2.103 RESID 3 (P): CA 60.349 60.349 63.268 -2.919 RESID 3 (P): CB 29.678 29.678 30.846 -1.168 RESID 4 (L): N 122.253 122.253 124.985 -2.732 RESID 4 (L): HA 4.133 4.133 4.504 -0.371 RESID 4 (L): C 172.946 172.946 175.749 -2.803 RESID 4 (L): CA 51.900 51.900 54.526 -2.626 RESID 4 (L): CB 39.711 39.711 41.543 -1.832 RESID 4 (L): H 7.912 7.912 7.927 -0.015 RESID 5 (A): N 122.619 122.619 126.555 -3.936 RESID 5 (A): HA 2.385 2.385 4.057 -1.672 RESID 5 (A): C 174.164 174.164 177.091 -2.927 RESID 5 (A): CA 49.205 49.205 51.884 -2.679 RESID 5 (A): CB 17.058 17.058 18.136 -1.077 RESID 5 (A): H 7.415 7.415 8.280 -0.865 RESID 6 (T): N 112.768 112.768 114.129 -1.361 RESID 6 (T): HA 4.393 4.393 4.507 -0.114 RESID 6 (T): C 168.908 168.908 175.432 -6.524 RESID 6 (T): CA 56.371 56.371 59.902 -3.531 RESID 6 (T): CB 68.874 68.874 70.749 -1.875 RESID 6 (T): H 6.601 6.601 7.861 -1.260 RESID 7 (Q): N 111.707 111.707 117.530 -5.823 RESID 7 (Q): HA 4.344 4.344 4.380 -0.036 RESID 7 (Q): C 171.068 171.068 175.221 -4.153 RESID 7 (Q): CA 53.795 53.795 56.230 -2.435 RESID 7 (Q): CB 28.252 28.252 27.904 0.348 RESID 7 (Q): H 8.547 8.547 8.809 -0.262 RESID 8 (C): N 118.669 118.669 117.414 1.255 RESID 8 (C): HA 5.389 5.389 5.154 0.234 RESID 8 (C): C 171.026 171.026 173.316 -2.290 RESID 8 (C): CA 53.652 53.652 57.415 -3.763 RESID 8 (C): CB 29.416 29.416 31.431 -2.015 RESID 8 (C): H 8.558 8.558 7.489 1.069 RESID 9 (F): N 117.117 117.117 117.704 -0.587 RESID 9 (F): HA 5.369 5.369 5.165 0.204 RESID 9 (F): C 168.313 168.313 172.566 -4.253 RESID 9 (F): CA 53.341 53.341 56.142 -2.801 RESID 9 (F): CB 39.008 39.008 41.908 -2.900 RESID 9 (F): H 9.533 9.533 8.704 0.829 RESID 10 (Q): N 118.344 118.344 117.480 0.864 RESID 10 (Q): HA 5.063 5.063 4.794 0.269 RESID 10 (Q): C 173.280 173.280 174.462 -1.182 RESID 10 (Q): CA 50.242 50.242 54.102 -3.860 RESID 10 (Q): CB 30.263 30.263 31.626 -1.363 RESID 10 (Q): H 9.299 9.299 9.061 0.238 RESID 11 (L): N 128.664 128.664 125.031 3.633 RESID 11 (L): HA 5.474 5.474 4.862 0.612 RESID 11 (L): C 173.987 173.987 177.843 -3.856 RESID 11 (L): CA 50.153 50.153 54.566 -4.413 RESID 11 (L): CB 41.779 41.779 43.288 -1.509 RESID 11 (L): H 9.679 9.679 8.222 1.457 RESID 12 (S): N 115.661 115.661 114.511 1.150 RESID 12 (S): HA 4.877 4.877 4.633 0.244 RESID 12 (S): C 170.086 170.086 172.681 -2.595 RESID 12 (S): CA 54.698 54.698 57.807 -3.109 RESID 12 (S): CB 63.054 63.054 63.672 -0.618 RESID 12 (S): H 8.717 8.717 8.064 0.653 RESID 13 (N): N 114.812 114.812 117.766 -2.954 RESID 13 (N): HA 4.165 4.165 4.519 -0.354 RESID 13 (N): C 171.867 171.867 173.035 -1.168 RESID 13 (N): CA 51.269 51.269 53.539 -2.270 RESID 13 (N): CB 34.988 34.988 39.108 -4.120 RESID 13 (N): H 8.563 8.563 7.554 1.009 RESID 14 (M): N 113.100 113.100 117.435 -4.335 RESID 14 (M): HA 4.258 4.258 3.623 0.635 RESID 14 (M): C 171.935 171.935 173.946 -2.011 RESID 14 (M): CA 53.020 53.020 54.689 -1.669 RESID 14 (M): CB 29.746 29.746 34.506 -4.760 RESID 14 (M): H 8.261 8.261 7.493 0.768 RESID 15 (F): N 108.769 108.769 111.720 -2.951 RESID 15 (F): HA 4.485 4.485 4.807 -0.322 RESID 15 (F): C 170.024 170.024 172.865 -2.841 RESID 15 (F): CA 53.080 53.080 56.048 -2.968 RESID 15 (F): CB 36.300 36.300 39.585 -3.285 RESID 15 (F): H 6.804 6.804 6.822 -0.017 RESID 16 (N): N 117.922 117.922 117.742 0.180 RESID 16 (N): HA 4.932 4.932 5.314 -0.382 RESID 16 (N): CA 47.510 47.510 50.576 -3.066 RESID 16 (N): CB 36.512 36.512 40.413 -3.901 RESID 16 (N): H 8.681 8.681 8.714 -0.033 RESID 17 (P): HA 4.102 4.102 4.661 -0.559 RESID 17 (P): C 174.773 174.773 176.485 -1.712 RESID 17 (P): CA 61.933 61.933 64.440 -2.507 RESID 17 (P): CB 29.557 29.557 32.331 -2.773 RESID 18 (Q): N 116.462 116.462 116.256 0.206 RESID 18 (Q): HA 4.146 4.146 4.530 -0.384 RESID 18 (Q): C 174.423 174.423 174.697 -0.274 RESID 18 (Q): CA 54.067 54.067 55.404 -1.337 RESID 18 (Q): CB 26.326 26.326 30.091 -3.765 RESID 18 (Q): H 7.934 7.934 8.153 -0.219 RESID 19 (T): N 112.362 112.362 115.285 -2.923 RESID 19 (T): HA 4.176 4.176 4.513 -0.337 RESID 19 (T): C 171.908 171.908 172.929 -1.021 RESID 19 (T): CA 59.509 59.509 62.117 -2.608 RESID 19 (T): CB 66.360 66.360 69.170 -2.810 RESID 19 (T): H 7.723 7.723 7.732 -0.009 RESID 20 (E): N 120.326 120.326 121.826 -1.500 RESID 20 (E): HA 3.658 3.658 4.168 -0.510 RESID 20 (E): C 173.311 173.311 175.299 -1.988 RESID 20 (E): CA 53.164 53.164 55.543 -2.379 RESID 20 (E): CB 25.837 25.837 30.233 -4.396 RESID 20 (E): H 7.312 7.312 7.714 -0.402 RESID 21 (E): N 120.796 120.796 122.463 -1.667 RESID 21 (E): HA 4.162 4.162 4.432 -0.270 RESID 21 (E): C 173.747 173.747 175.871 -2.124 RESID 21 (E): CA 53.873 53.873 56.272 -2.399 RESID 21 (E): CB 28.445 28.445 30.484 -2.039 RESID 21 (E): H 8.011 8.011 8.439 -0.428 RESID 22 (E): N 121.370 121.370 119.801 1.569 RESID 22 (E): HA 4.393 4.393 4.560 -0.167 RESID 22 (E): C 173.536 173.536 175.448 -1.912 RESID 22 (E): CA 52.982 52.982 55.418 -2.436 RESID 22 (E): CB 28.012 28.012 31.261 -3.249 RESID 22 (E): H 8.039 8.039 8.056 -0.017 RESID 23 (V): N 123.340 123.340 120.904 2.436 RESID 23 (V): HA 3.901 3.901 4.440 -0.539 RESID 23 (V): C 175.077 175.077 176.867 -1.790 RESID 23 (V): CA 61.540 61.540 62.323 -0.783 RESID 23 (V): CB 29.361 29.361 33.066 -3.704 RESID 23 (V): H 8.447 8.447 8.329 0.118 RESID 24 (G): N 114.476 114.476 116.435 -1.959 RESID 24 (G): C 173.717 173.717 175.450 -1.733 RESID 24 (G): CA 42.667 42.667 45.211 -2.544 RESID 24 (G): H 9.087 9.087 8.780 0.307 RESID 25 (W): N 121.382 121.382 120.685 0.697 RESID 25 (W): HA 4.214 4.214 4.641 -0.427 RESID 25 (W): C 174.056 174.056 176.165 -2.109 RESID 25 (W): CA 56.093 56.093 57.976 -1.883 RESID 25 (W): CB 25.016 25.016 28.493 -3.477 RESID 26 (D): N 118.789 118.789 119.799 -1.010 RESID 26 (D): HA 3.261 3.261 4.163 -0.902 RESID 26 (D): C 174.709 174.709 177.980 -3.271 RESID 26 (D): CA 52.705 52.705 56.621 -3.916 RESID 26 (D): CB 34.503 34.503 39.617 -5.114 RESID 26 (D): H 7.939 7.939 7.886 0.053 RESID 27 (T): N 118.934 118.934 116.426 2.508 RESID 27 (T): HA 3.552 3.552 3.928 -0.376 RESID 27 (T): C 172.390 172.390 176.444 -4.054 RESID 27 (T): CA 63.307 63.307 66.818 -3.511 RESID 27 (T): CB 65.331 65.331 68.760 -3.429 RESID 27 (T): H 7.103 7.103 8.075 -0.972 RESID 28 (E): N 120.484 120.484 121.509 -1.025 RESID 28 (E): HA 3.978 3.978 4.261 -0.283 RESID 28 (E): C 175.447 175.447 178.856 -3.409 RESID 28 (E): CA 56.760 56.760 58.934 -2.174 RESID 28 (E): CB 26.418 26.418 29.479 -3.061 RESID 28 (E): H 7.473 7.473 7.860 -0.387 RESID 29 (I): N 116.961 116.961 120.747 -3.786 RESID 29 (I): HA 3.773 3.773 3.825 -0.052 RESID 29 (I): C 174.605 174.605 178.018 -3.413 RESID 29 (I): CA 61.243 61.243 65.695 -4.452 RESID 29 (I): CB 35.267 35.267 37.841 -2.574 RESID 29 (I): H 7.113 7.113 7.687 -0.574 RESID 30 (K): N 118.457 118.457 120.198 -1.741 RESID 30 (K): HA 3.430 3.430 3.944 -0.514 RESID 30 (K): C 174.886 174.886 178.608 -3.722 RESID 30 (K): CA 57.872 57.872 60.106 -2.234 RESID 30 (K): CB 29.680 29.680 32.174 -2.494 RESID 30 (K): H 7.480 7.480 8.198 -0.718 RESID 31 (D): N 118.630 118.630 119.497 -0.867 RESID 31 (D): HA 4.233 4.233 4.321 -0.088 RESID 31 (D): C 175.558 175.558 178.351 -2.793 RESID 31 (D): CA 55.137 55.137 57.871 -2.734 RESID 31 (D): CB 36.829 36.829 40.901 -4.072 RESID 31 (D): H 8.334 8.334 7.849 0.485 RESID 32 (D): N 120.576 120.576 119.681 0.895 RESID 32 (D): HA 4.277 4.277 4.635 -0.358 RESID 32 (D): C 176.966 176.966 178.456 -1.490 RESID 32 (D): CA 54.829 54.829 57.224 -2.395 RESID 32 (D): CB 37.331 37.331 41.177 -3.846 RESID 32 (D): H 8.189 8.189 8.293 -0.104 RESID 33 (V): N 121.083 121.083 118.326 2.757 RESID 33 (V): HA 3.444 3.444 3.827 -0.383 RESID 33 (V): C 175.529 175.529 177.947 -2.418 RESID 33 (V): CA 64.511 64.511 65.158 -0.647 RESID 33 (V): CB 28.920 28.920 31.201 -2.281 RESID 33 (V): H 8.069 8.069 7.382 0.687 RESID 34 (I): N 122.145 122.145 121.839 0.306 RESID 34 (I): HA 3.272 3.272 3.612 -0.340 RESID 34 (I): C 174.723 174.723 177.765 -3.042 RESID 34 (I): CA 63.723 63.723 65.862 -2.139 RESID 34 (I): CB 35.949 35.949 37.474 -1.525 RESID 34 (I): H 8.887 8.887 7.660 1.227 RESID 35 (E): N 117.927 117.927 119.820 -1.893 RESID 35 (E): HA 3.830 3.830 3.862 -0.032 RESID 35 (E): C 176.747 176.747 178.982 -2.235 RESID 35 (E): CA 57.183 57.183 60.021 -2.838 RESID 35 (E): CB 26.969 26.969 29.213 -2.244 RESID 35 (E): H 8.565 8.565 8.157 0.408 RESID 36 (E): N 117.299 117.299 119.537 -2.238 RESID 36 (E): HA 4.012 4.012 4.085 -0.073 RESID 36 (E): C 176.604 176.604 179.066 -2.462 RESID 36 (E): CA 56.357 56.357 59.364 -3.007 RESID 36 (E): CB 26.612 26.612 29.541 -2.929 RESID 36 (E): H 7.523 7.523 7.862 -0.339 RESID 37 (C): N 116.308 116.308 117.465 -1.157 RESID 37 (C): HA 4.141 4.141 4.188 -0.047 RESID 37 (C): C 175.888 175.888 177.237 -1.349 RESID 37 (C): CA 61.915 61.915 64.183 -2.268 RESID 37 (C): CB 24.513 24.513 27.628 -3.115 RESID 37 (C): H 8.754 8.754 8.269 0.485 RESID 38 (N): N 121.598 121.598 118.711 2.887 RESID 38 (N): HA 4.452 4.452 4.479 -0.027 RESID 38 (N): C 174.340 174.340 176.846 -2.506 RESID 38 (N): CA 52.249 52.249 55.576 -3.327 RESID 38 (N): CB 34.488 34.488 37.962 -3.474 RESID 38 (N): H 8.800 8.800 8.371 0.429 RESID 39 (K): N 119.297 119.297 116.820 2.477 RESID 39 (K): HA 4.002 4.002 3.979 0.023 RESID 39 (K): C 174.388 174.388 177.534 -3.146 RESID 39 (K): CA 55.239 55.239 57.934 -2.695 RESID 39 (K): CB 29.477 29.477 32.325 -2.848 RESID 39 (K): H 7.427 7.427 8.050 -0.623 RESID 40 (H): N 114.421 114.421 115.438 -1.017 RESID 40 (H): HA 4.896 4.896 4.698 0.198 RESID 40 (H): C 171.895 171.895 176.600 -4.705 RESID 40 (H): CA 51.758 51.758 57.374 -5.617 RESID 40 (H): CB 28.775 28.775 31.568 -2.793 RESID 40 (H): H 7.453 7.453 7.378 0.075 RESID 41 (G): N 106.587 106.587 104.297 2.290 RESID 41 (G): C 171.376 171.376 173.918 -2.542 RESID 41 (G): CA 42.388 42.388 45.170 -2.783 RESID 41 (G): H 7.599 7.599 8.490 -0.891 RESID 42 (G): N 107.066 107.066 109.504 -2.438 RESID 42 (G): C 169.120 169.120 172.562 -3.442 RESID 42 (G): CA 41.518 41.518 44.937 -3.419 RESID 42 (G): H 7.942 7.942 8.118 -0.176 RESID 43 (V): N 114.640 114.640 118.548 -3.908 RESID 43 (V): HA 4.527 4.527 4.449 0.078 RESID 43 (V): C 169.861 169.861 174.516 -4.655 RESID 43 (V): CA 58.404 58.404 60.039 -1.635 RESID 43 (V): CB 31.692 31.692 34.230 -2.538 RESID 43 (V): H 8.679 8.679 8.385 0.294 RESID 44 (I): N 115.792 115.792 121.587 -5.795 RESID 44 (I): HA 4.918 4.918 4.923 -0.005 RESID 44 (I): C 172.246 172.246 174.539 -2.293 RESID 44 (I): CA 57.770 57.770 60.497 -2.727 RESID 44 (I): CB 37.197 37.197 39.289 -2.092 RESID 44 (I): H 8.587 8.587 8.368 0.219 RESID 45 (H): N 122.684 122.684 117.344 5.340 RESID 45 (H): HA 4.426 4.426 4.867 -0.441 RESID 45 (H): C 168.452 168.452 172.716 -4.264 RESID 45 (H): CA 55.548 55.548 56.146 -0.598 RESID 45 (H): CB 31.632 31.632 34.079 -2.447 RESID 45 (H): H 7.791 7.791 7.603 0.188 RESID 46 (I): N 123.917 123.917 124.474 -0.557 RESID 46 (I): HA 5.120 5.120 4.751 0.369 RESID 46 (I): C 170.171 170.171 173.919 -3.748 RESID 46 (I): CA 56.063 56.063 59.669 -3.606 RESID 46 (I): CB 39.753 39.753 41.906 -2.153 RESID 46 (I): H 7.391 7.391 8.312 -0.921 RESID 47 (Y): N 125.750 125.750 128.766 -3.016 RESID 47 (Y): HA 4.370 4.370 4.845 -0.475 RESID 47 (Y): C 171.029 171.029 173.226 -2.197 RESID 47 (Y): CA 54.800 54.800 56.912 -2.112 RESID 47 (Y): CB 39.851 39.851 40.995 -1.144 RESID 47 (Y): H 9.055 9.055 8.991 0.064 RESID 48 (V): N 129.720 129.720 129.527 0.193 RESID 48 (V): HA 3.869 3.869 4.175 -0.306 RESID 48 (V): C 170.949 170.949 174.184 -3.235 RESID 48 (V): CA 59.328 59.328 61.023 -1.695 RESID 48 (V): CB 29.022 29.022 32.634 -3.612 RESID 48 (V): H 8.290 8.290 8.389 -0.099 RESID 49 (D): N 125.287 125.287 127.485 -2.198 RESID 49 (D): HA 4.703 4.703 4.590 0.113 RESID 49 (D): C 173.851 173.851 175.621 -1.770 RESID 49 (D): CA 50.349 50.349 54.862 -4.513 RESID 49 (D): CB 38.139 38.139 42.273 -4.134 RESID 49 (D): H 8.274 8.274 7.911 0.363 RESID 50 (K): N 125.099 125.099 118.410 6.689 RESID 50 (K): HA 4.096 4.096 3.834 0.262 RESID 50 (K): C 173.120 173.120 176.467 -3.347 RESID 50 (K): CA 56.284 56.284 56.032 0.251 RESID 50 (K): CB 29.763 29.763 33.276 -3.513 RESID 50 (K): H 8.090 8.090 8.425 -0.335 RESID 51 (N): N 114.422 114.422 120.060 -5.638 RESID 51 (N): HA 4.931 4.931 5.040 -0.109 RESID 51 (N): C 172.685 172.685 174.306 -1.621 RESID 51 (N): CA 50.744 50.744 52.943 -2.199 RESID 51 (N): CB 37.036 37.036 39.400 -2.364 RESID 51 (N): H 8.272 8.272 8.806 -0.534 RESID 52 (S): N 115.013 115.013 115.918 -0.905 RESID 52 (S): HA 4.410 4.410 4.707 -0.297 RESID 52 (S): C 172.628 172.628 174.684 -2.056 RESID 52 (S): CA 55.035 55.035 57.541 -2.506 RESID 52 (S): CB 61.604 61.604 64.594 -2.990 RESID 52 (S): H 7.920 7.920 7.704 0.216 RESID 53 (A): N 129.163 129.163 126.644 2.519 RESID 53 (A): HA 4.088 4.088 4.555 -0.467 RESID 53 (A): C 175.951 175.951 178.236 -2.285 RESID 53 (A): CA 51.409 51.409 53.444 -2.035 RESID 53 (A): CB 15.878 15.878 19.469 -3.591 RESID 53 (A): H 8.837 8.837 8.999 -0.162 RESID 54 (Q): N 113.081 113.081 118.340 -5.259 RESID 54 (Q): HA 4.202 4.202 4.437 -0.235 RESID 54 (Q): C 173.388 173.388 175.218 -1.830 RESID 54 (Q): CA 52.993 52.993 54.294 -1.301 RESID 54 (Q): CB 26.360 26.360 29.059 -2.699 RESID 54 (Q): H 7.836 7.836 8.105 -0.269 RESID 55 (G): N 108.967 108.967 107.888 1.079 RESID 55 (G): CA 45.087 45.087 45.104 -0.017 RESID 55 (G): H 7.191 7.191 8.572 -1.381 RESID 56 (N): N 114.505 114.505 117.560 -3.055 RESID 56 (N): HA 5.520 5.520 4.725 0.795 RESID 56 (N): C 172.166 172.166 174.560 -2.394 RESID 56 (N): CA 50.462 50.462 53.818 -3.356 RESID 56 (N): CB 38.400 38.400 39.877 -1.477 RESID 56 (N): H 7.614 7.614 7.861 -0.247 RESID 57 (V): N 119.859 119.859 118.000 1.859 RESID 57 (V): HA 4.692 4.692 4.206 0.486 RESID 57 (V): C 170.667 170.667 173.895 -3.228 RESID 57 (V): CA 58.163 58.163 60.525 -2.362 RESID 57 (V): CB 33.663 33.663 36.175 -2.512 RESID 57 (V): H 8.354 8.354 7.468 0.886 RESID 58 (Y): N 128.478 128.478 119.883 8.595 RESID 58 (Y): HA 4.937 4.937 4.891 0.046 RESID 58 (Y): C 170.605 170.605 174.382 -3.777 RESID 58 (Y): CA 55.354 55.354 56.867 -1.514 RESID 58 (Y): CB 37.775 37.775 41.181 -3.406 RESID 58 (Y): H 9.275 9.275 8.772 0.503 RESID 59 (V): N 123.117 123.117 121.574 1.543 RESID 59 (V): HA 4.462 4.462 4.668 -0.206 RESID 59 (V): C 170.875 170.875 173.812 -2.937 RESID 59 (V): CA 58.527 58.527 60.356 -1.829 RESID 59 (V): CB 32.611 32.611 35.402 -2.791 RESID 59 (V): H 8.860 8.860 8.709 0.151 RESID 60 (K): N 123.266 123.266 126.244 -2.978 RESID 60 (K): HA 4.745 4.745 4.998 -0.253 RESID 60 (K): C 173.399 173.399 174.858 -1.459 RESID 60 (K): CA 52.207 52.207 54.587 -2.380 RESID 60 (K): CB 34.244 34.244 36.194 -1.950 RESID 60 (K): H 8.668 8.668 8.635 0.033 RESID 61 (C): N 125.267 125.267 124.007 1.260 RESID 61 (C): HA 4.740 4.740 5.117 -0.377 RESID 61 (C): CA 56.393 56.393 55.374 1.019 RESID 61 (C): CB 27.416 27.416 28.658 -1.242 RESID 61 (C): H 9.207 9.207 8.976 0.231 RESID 62 (P): HA 4.266 4.266 4.436 -0.170 RESID 62 (P): C 171.443 171.443 176.089 -4.646 RESID 62 (P): CA 61.167 61.167 64.228 -3.061 RESID 62 (P): CB 29.450 29.450 32.331 -2.881 RESID 63 (S): N 108.558 108.558 112.552 -3.994 RESID 63 (S): HA 4.606 4.606 4.716 -0.110 RESID 63 (S): C 171.147 171.147 174.366 -3.219 RESID 63 (S): CA 53.259 53.259 57.037 -3.778 RESID 63 (S): CB 63.378 63.378 66.499 -3.121 RESID 63 (S): H 6.990 6.990 7.705 -0.715 RESID 64 (I): N 122.885 122.885 125.806 -2.921 RESID 64 (I): HA 3.462 3.462 3.688 -0.226 RESID 64 (I): C 174.204 174.204 177.850 -3.646 RESID 64 (I): CA 62.955 62.955 65.446 -2.491 RESID 64 (I): CB 35.297 35.297 37.871 -2.574 RESID 64 (I): H 8.786 8.786 9.002 -0.216 RESID 65 (A): N 120.653 120.653 122.412 -1.759 RESID 65 (A): HA 3.890 3.890 4.029 -0.139 RESID 65 (A): C 177.926 177.926 179.532 -1.606 RESID 65 (A): CA 52.772 52.772 55.062 -2.290 RESID 65 (A): CB 15.552 15.552 17.699 -2.147 RESID 65 (A): H 8.287 8.287 8.261 0.026 RESID 66 (A): N 119.802 119.802 120.644 -0.842 RESID 66 (A): HA 4.344 4.344 4.011 0.333 RESID 66 (A): C 176.063 176.063 179.098 -3.035 RESID 66 (A): CA 52.108 52.108 54.921 -2.813 RESID 66 (A): CB 16.106 16.106 18.614 -2.508 RESID 66 (A): H 7.952 7.952 8.142 -0.190 RESID 67 (A): N 121.626 121.626 122.235 -0.609 RESID 67 (A): HA 4.398 4.398 3.953 0.445 RESID 67 (A): C 175.824 175.824 179.374 -3.550 RESID 67 (A): CA 53.135 53.135 55.032 -1.897 RESID 67 (A): CB 17.020 17.020 18.354 -1.334 RESID 67 (A): H 7.332 7.332 7.447 -0.115 RESID 68 (I): N 117.793 117.793 119.709 -1.916 RESID 68 (I): HA 4.185 4.185 3.797 0.388 RESID 68 (I): C 176.163 176.163 178.405 -2.242 RESID 68 (I): CA 61.323 61.323 65.316 -3.993 RESID 68 (I): CB 36.657 36.657 37.897 -1.240 RESID 68 (I): H 8.655 8.655 8.604 0.051 RESID 69 (A): N 119.051 119.051 120.416 -1.365 RESID 69 (A): HA 3.836 3.836 3.829 0.007 RESID 69 (A): C 177.325 177.325 179.109 -1.784 RESID 69 (A): CA 51.781 51.781 54.708 -2.927 RESID 69 (A): CB 15.767 15.767 17.948 -2.181 RESID 69 (A): H 7.377 7.377 7.466 -0.089 RESID 70 (A): N 121.378 121.378 122.288 -0.910 RESID 70 (A): HA 3.544 3.544 3.904 -0.360 RESID 70 (A): C 176.012 176.012 179.243 -3.231 RESID 70 (A): CA 52.966 52.966 54.608 -1.642 RESID 70 (A): CB 16.740 16.740 18.448 -1.708 RESID 70 (A): H 7.798 7.798 7.968 -0.170 RESID 71 (V): N 119.944 119.944 118.883 1.061 RESID 71 (V): HA 2.524 2.524 3.027 -0.503 RESID 71 (V): C 175.408 175.408 178.025 -2.617 RESID 71 (V): CA 64.993 64.993 66.357 -1.364 RESID 71 (V): CB 28.184 28.184 30.643 -2.459 RESID 71 (V): H 8.662 8.662 8.175 0.487 RESID 72 (N): N 114.981 114.981 117.753 -2.772 RESID 72 (N): HA 4.244 4.244 4.356 -0.112 RESID 72 (N): C 174.490 174.490 176.507 -2.017 RESID 72 (N): CA 52.776 52.776 55.864 -3.088 RESID 72 (N): CB 35.394 35.394 38.179 -2.785 RESID 72 (N): H 8.061 8.061 8.043 0.018 RESID 73 (A): N 120.308 120.308 121.160 -0.852 RESID 73 (A): HA 4.162 4.162 4.150 0.012 RESID 73 (A): C 176.245 176.245 178.570 -2.325 RESID 73 (A): CA 51.058 51.058 54.015 -2.957 RESID 73 (A): CB 17.457 17.457 19.295 -1.838 RESID 73 (A): H 7.230 7.230 7.427 -0.197 RESID 74 (L): N 118.156 118.156 117.478 0.678 RESID 74 (L): HA 4.021 4.021 4.036 -0.015 RESID 74 (L): C 173.863 173.863 177.469 -3.606 RESID 74 (L): CA 53.853 53.853 57.261 -3.408 RESID 74 (L): CB 41.552 41.552 42.403 -0.851 RESID 74 (L): H 7.856 7.856 7.805 0.051 RESID 75 (H): N 117.126 117.126 116.709 0.417 RESID 75 (H): HA 3.830 3.830 4.182 -0.352 RESID 75 (H): C 174.851 174.851 176.258 -1.407 RESID 75 (H): CA 56.621 56.621 58.517 -1.896 RESID 75 (H): CB 28.299 28.299 30.043 -1.744 RESID 75 (H): H 8.434 8.434 7.760 0.674 RESID 76 (G): N 116.761 116.761 115.643 1.118 RESID 76 (G): CA 42.221 42.221 44.786 -2.565 RESID 76 (G): H 8.418 8.418 8.882 -0.464 RESID 77 (R): N 120.430 120.430 119.919 0.511 RESID 77 (R): HA 4.248 4.248 4.262 -0.014 RESID 77 (R): C 173.536 173.536 175.220 -1.684 RESID 77 (R): CA 53.029 53.029 56.865 -3.836 RESID 77 (R): CB 29.058 29.058 31.148 -2.090 RESID 77 (R): H 7.385 7.385 7.476 -0.091 RESID 78 (W): N 122.989 122.989 119.980 3.009 RESID 78 (W): HA 4.941 4.941 5.216 -0.275 RESID 78 (W): C 173.888 173.888 176.110 -2.222 RESID 78 (W): CA 54.234 54.234 56.661 -2.427 RESID 78 (W): CB 26.923 26.923 30.836 -3.913 RESID 78 (W): H 8.463 8.463 8.374 0.089 RESID 79 (F): N 126.899 126.899 125.664 1.235 RESID 79 (F): HA 4.637 4.637 4.479 0.158 RESID 79 (F): C 171.696 171.696 176.565 -4.869 RESID 79 (F): CA 54.624 54.624 57.918 -3.294 RESID 79 (F): CB 39.577 39.577 41.365 -1.788 RESID 79 (F): H 9.500 9.500 8.855 0.645 RESID 80 (A): N 130.285 130.285 124.398 5.887 RESID 80 (A): HA 3.705 3.705 4.142 -0.437 RESID 80 (A): C 174.560 174.560 177.336 -2.776 RESID 80 (A): CA 49.993 49.993 52.658 -2.665 RESID 80 (A): CB 14.479 14.479 16.826 -2.347 RESID 80 (A): H 8.840 8.840 7.982 0.858 RESID 81 (G): N 102.771 102.771 110.823 -8.052 RESID 81 (G): C 171.087 171.087 173.734 -2.647 RESID 81 (G): CA 42.891 42.891 45.174 -2.283 RESID 81 (G): H 8.268 8.268 8.502 -0.234 RESID 82 (K): N 120.307 120.307 118.577 1.730 RESID 82 (K): HA 4.469 4.469 4.665 -0.196 RESID 82 (K): C 170.688 170.688 174.596 -3.908 RESID 82 (K): CA 52.029 52.029 54.216 -2.187 RESID 82 (K): CB 32.776 32.776 35.891 -3.115 RESID 82 (K): H 7.791 7.791 7.943 -0.152 RESID 83 (M): N 121.212 121.212 121.101 0.111 RESID 83 (M): HA 3.871 3.871 3.751 0.120 RESID 83 (M): C 173.474 173.474 175.587 -2.113 RESID 83 (M): CA 51.968 51.968 54.240 -2.272 RESID 83 (M): CB 30.275 30.275 33.085 -2.810 RESID 83 (M): H 7.953 7.953 8.337 -0.384 RESID 84 (I): N 128.512 128.512 126.681 1.831 RESID 84 (I): HA 4.230 4.230 4.081 0.149 RESID 84 (I): C 173.459 173.459 175.643 -2.184 RESID 84 (I): CA 58.832 58.832 60.452 -1.620 RESID 84 (I): CB 36.088 36.088 37.653 -1.565 RESID 84 (I): H 8.683 8.683 8.670 0.013 RESID 85 (T): N 115.456 115.456 120.140 -4.684 RESID 85 (T): HA 4.825 4.825 4.820 0.005 RESID 85 (T): CA 56.520 56.520 59.515 -2.995 RESID 85 (T): CB 68.803 68.803 71.219 -2.416 RESID 85 (T): H 7.318 7.318 8.195 -0.877 RESID 86 (A): N 128.004 128.004 125.493 2.511 RESID 86 (A): HA 5.542 5.542 5.387 0.155 RESID 86 (A): C 173.070 173.070 175.240 -2.170 RESID 86 (A): CA 47.491 47.491 49.925 -2.434 RESID 86 (A): CB 22.241 22.241 21.946 0.295 RESID 86 (A): H 10.712 10.712 8.110 2.602 RESID 87 (A): N 122.902 122.902 121.670 1.232 RESID 87 (A): HA 4.499 4.499 4.783 -0.284 RESID 87 (A): C 173.781 173.781 175.263 -1.482 RESID 87 (A): CA 47.989 47.989 51.610 -3.621 RESID 87 (A): CB 19.981 19.981 21.856 -1.875 RESID 87 (A): H 8.413 8.413 8.415 -0.002 RESID 88 (Y): N 120.267 120.267 120.399 -0.132 RESID 88 (Y): HA 4.723 4.723 5.096 -0.373 RESID 88 (Y): C 173.615 173.615 177.011 -3.396 RESID 88 (Y): CA 57.556 57.556 58.087 -0.531 RESID 88 (Y): CB 36.474 36.474 39.276 -2.803 RESID 88 (Y): H 8.311 8.311 8.768 -0.457 RESID 89 (V): N 123.298 123.298 117.807 5.491 RESID 89 (V): HA 4.696 4.696 4.678 0.018 RESID 89 (V): CA 55.899 55.899 58.936 -3.037 RESID 89 (V): CB 33.445 33.445 32.968 0.477 RESID 89 (V): H 8.420 8.420 8.374 0.046 RESID 90 (P): HA 4.450 4.450 4.678 -0.228 RESID 90 (P): CA 60.310 60.310 62.659 -2.349 RESID 90 (P): CB 30.489 30.489 30.872 -0.383 RESID 91 (L): N 126.649 126.649 127.819 -1.170 RESID 91 (L): HA 3.975 3.975 4.256 -0.281 RESID 91 (L): CA 56.691 56.691 59.984 -3.293 RESID 91 (L): CB 37.139 37.139 39.862 -2.723 RESID 91 (L): H 8.997 8.997 8.506 0.491 RESID 92 (P): HA 4.211 4.211 3.920 0.291 RESID 92 (P): C 177.175 177.175 177.368 -0.193 RESID 92 (P): CA 63.104 63.104 65.035 -1.931 RESID 92 (P): CB 27.973 27.973 31.167 -3.194 RESID 93 (T): N 112.839 112.839 114.230 -1.391 RESID 93 (T): HA 3.827 3.827 4.452 -0.625 RESID 93 (T): C 172.669 172.669 176.028 -3.359 RESID 93 (T): CA 63.096 63.096 65.262 -2.166 RESID 93 (T): CB 65.968 65.968 70.189 -4.221 RESID 93 (T): H 6.528 6.528 7.820 -1.292 RESID 94 (Y): N 125.195 125.195 125.045 0.150 RESID 94 (Y): HA 3.515 3.515 4.162 -0.647 RESID 94 (Y): C 174.953 174.953 177.056 -2.103 RESID 94 (Y): CA 60.012 60.012 62.358 -2.346 RESID 94 (Y): CB 37.588 37.588 38.799 -1.211 RESID 94 (Y): H 8.263 8.263 9.005 -0.742 RESID 95 (H): N 114.994 114.994 116.276 -1.282 RESID 95 (H): HA 4.187 4.187 4.328 -0.141 RESID 95 (H): C 173.780 173.780 176.752 -2.972 RESID 95 (H): CA 53.471 53.471 58.252 -4.781 RESID 95 (H): CB 26.528 26.528 29.376 -2.848 RESID 95 (H): H 8.529 8.529 9.089 -0.560 RESID 96 (N): N 116.599 116.599 116.392 0.207 RESID 96 (N): HA 4.315 4.315 4.401 -0.086 RESID 96 (N): C 175.849 175.849 176.747 -0.898 RESID 96 (N): CA 52.814 52.814 54.866 -2.052 RESID 96 (N): CB 36.453 36.453 38.531 -2.078 RESID 96 (N): H 7.343 7.343 7.960 -0.617 RESID 97 (L): N 119.316 119.316 118.905 0.411 RESID 97 (L): HA 3.406 3.406 3.878 -0.472 RESID 97 (L): CA 54.399 54.399 56.440 -2.041 RESID 97 (L): CB 39.614 39.614 41.765 -2.151 RESID 97 (L): H 7.299 7.299 7.175 0.124 RESID 98 (F): N 113.688 113.688 114.916 -1.228 RESID 98 (F): HA 4.696 4.696 4.783 -0.087 RESID 98 (F): CA 54.399 54.399 54.885 -0.486 RESID 98 (F): CB 35.380 35.380 38.267 -2.887 RESID 98 (F): H 7.795 7.795 7.854 -0.059 RESID 99 (P): HA 4.430 4.430 4.420 0.010 RESID 99 (P): C 176.469 176.469 176.551 -0.082 RESID 99 (P): CA 63.174 63.174 64.650 -1.476 RESID 99 (P): CB 28.822 28.822 31.778 -2.956 RESID 100 (D): N 115.482 115.482 117.567 -2.085 RESID 100 (D): HA 4.306 4.306 4.504 -0.198 RESID 100 (D): C 174.886 174.886 177.446 -2.560 RESID 100 (D): CA 53.064 53.064 55.738 -2.674 RESID 100 (D): CB 36.736 36.736 40.932 -4.196 RESID 100 (D): H 8.897 8.897 8.346 0.551 RESID 101 (S): N 114.743 114.743 115.863 -1.120 RESID 101 (S): HA 3.876 3.876 4.155 -0.279 RESID 101 (S): C 173.539 173.539 176.311 -2.772 RESID 101 (S): CA 58.183 58.183 60.939 -2.756 RESID 101 (S): CB 61.403 61.403 61.869 -0.466 RESID 101 (S): H 8.057 8.057 8.419 -0.362 RESID 102 (M): N 122.103 122.103 120.133 1.970 RESID 102 (M): HA 3.340 3.340 4.271 -0.931 RESID 102 (M): C 174.488 174.488 177.681 -3.193 RESID 102 (M): CA 56.606 56.606 59.073 -2.467 RESID 102 (M): CB 31.312 31.312 31.922 -0.610 RESID 102 (M): H 7.319 7.319 7.710 -0.391 RESID 103 (T): N 104.780 104.780 112.282 -7.502 RESID 103 (T): HA 4.318 4.318 4.261 0.057 RESID 103 (T): C 171.121 171.121 175.283 -4.162 RESID 103 (T): CA 57.203 57.203 62.363 -5.160 RESID 103 (T): CB 65.753 65.753 68.298 -2.545 RESID 103 (T): H 7.216 7.216 7.912 -0.696 RESID 104 (A): N 125.795 125.795 126.735 -0.940 RESID 104 (A): HA 4.347 4.347 4.134 0.213 RESID 104 (A): C 174.370 174.370 177.487 -3.117 RESID 104 (A): CA 50.244 50.244 52.608 -2.364 RESID 104 (A): CB 16.077 16.077 18.580 -2.503 RESID 104 (A): H 6.605 6.605 7.960 -1.355 RESID 105 (T): N 111.482 111.482 115.715 -4.233 RESID 105 (T): HA 4.390 4.390 4.246 0.144 RESID 105 (T): C 171.563 171.563 173.873 -2.310 RESID 105 (T): CA 58.977 58.977 62.853 -3.876 RESID 105 (T): CB 68.537 68.537 68.504 0.034 RESID 105 (T): H 8.698 8.698 8.449 0.249 RESID 106 (Q): N 123.003 123.003 119.174 3.829 RESID 106 (Q): HA 4.294 4.294 4.526 -0.232 RESID 106 (Q): C 172.973 172.973 174.449 -1.476 RESID 106 (Q): CA 52.710 52.710 53.806 -1.096 RESID 106 (Q): CB 27.282 27.282 29.783 -2.501 RESID 106 (Q): H 7.944 7.944 7.810 0.134 RESID 107 (L): N 124.765 124.765 126.533 -1.768 RESID 107 (L): HA 4.328 4.328 4.415 -0.087 RESID 107 (L): C 174.110 174.110 177.382 -3.272 RESID 107 (L): CA 52.798 52.798 55.463 -2.665 RESID 107 (L): CB 37.829 37.829 42.159 -4.330 RESID 107 (L): H 8.390 8.390 8.694 -0.304 RESID 108 (L): N 122.332 122.332 125.347 -3.015 RESID 108 (L): HA 4.259 4.259 4.394 -0.135 RESID 108 (L): C 173.870 173.870 175.777 -1.907 RESID 108 (L): CA 52.092 52.092 55.401 -3.308 RESID 108 (L): CB 39.253 39.253 42.523 -3.270 RESID 108 (L): H 8.480 8.480 8.115 0.365 RESID 109 (V): N 115.421 115.421 112.491 2.930 RESID 109 (V): HA 4.444 4.444 4.593 -0.149 RESID 109 (V): CA 55.640 55.640 58.576 -2.936 RESID 109 (V): CB 31.153 31.153 33.033 -1.880 RESID 109 (V): H 8.007 8.007 8.101 -0.094 RESID 110 (P): HA 4.361 4.361 4.724 -0.363 RESID 110 (P): C 173.778 173.778 175.487 -1.709 RESID 110 (P): CA 59.737 59.737 62.450 -2.713 RESID 110 (P): CB 29.710 29.710 32.970 -3.260 RESID 111 (S): N 120.434 120.434 115.785 4.649 RESID 111 (S): HA 4.139 4.139 4.500 -0.361 RESID 111 (S): C 172.475 172.475 174.149 -1.674 RESID 111 (S): CA 57.674 57.674 58.839 -1.165 RESID 111 (S): CB 60.580 60.580 64.604 -4.024 RESID 111 (S): H 9.945 9.945 9.323 0.622 RESID 112 (R): N 121.013 121.013 120.746 0.267 RESID 112 (R): HA 4.253 4.253 4.447 -0.194 RESID 112 (R): C 172.216 172.216 173.862 -1.646 RESID 112 (R): CA 53.071 53.071 56.398 -3.328 RESID 112 (R): CB 27.963 27.963 31.927 -3.964 RESID 112 (R): H 7.861 7.861 8.082 -0.221 N HA C CA CB H RESID 3 (P): ----- -0.082 -2.103 -2.919 -1.168 ----- RESID 4 (L): -2.732 -0.371 -2.803 -2.626 -1.832 -0.015 RESID 5 (A): -3.936 -1.672 -2.927 -2.679 -1.077 -0.865 RESID 6 (T): -1.361 -0.114 -6.524 -3.531 -1.875 -1.260 RESID 7 (Q): -5.823 -0.036 -4.153 -2.435 0.348 -0.262 RESID 8 (C): 1.255 0.234 -2.290 -3.763 -2.015 1.069 RESID 9 (F): -0.587 0.204 -4.253 -2.801 -2.900 0.829 RESID 10 (Q): 0.864 0.269 -1.182 -3.860 -1.363 0.238 RESID 11 (L): 3.633 0.612 -3.856 -4.413 -1.509 1.457 RESID 12 (S): 1.150 0.244 -2.595 -3.109 -0.618 0.653 RESID 13 (N): -2.954 -0.354 -1.168 -2.270 -4.120 1.009 RESID 14 (M): -4.335 0.635 -2.011 -1.669 -4.760 0.768 RESID 15 (F): -2.951 -0.322 -2.841 -2.968 -3.285 -0.017 RESID 16 (N): 0.180 -0.382 ----- -3.066 -3.901 -0.033 RESID 17 (P): ----- -0.559 -1.712 -2.507 -2.773 ----- RESID 18 (Q): 0.206 -0.384 -0.274 -1.337 -3.765 -0.219 RESID 19 (T): -2.923 -0.337 -1.021 -2.608 -2.810 -0.009 RESID 20 (E): -1.500 -0.510 -1.988 -2.379 -4.396 -0.402 RESID 21 (E): -1.667 -0.270 -2.124 -2.399 -2.039 -0.428 RESID 22 (E): 1.569 -0.167 -1.912 -2.436 -3.249 -0.017 RESID 23 (V): 2.436 -0.539 -1.790 -0.783 -3.704 0.118 RESID 24 (G): -1.959 ----- -1.733 -2.544 ----- 0.307 RESID 25 (W): 0.697 -0.427 -2.109 -1.883 -3.477 ----- RESID 26 (D): -1.010 -0.902 -3.271 -3.916 -5.114 0.053 RESID 27 (T): 2.508 -0.376 -4.054 -3.511 -3.429 -0.972 RESID 28 (E): -1.025 -0.283 -3.409 -2.174 -3.061 -0.387 RESID 29 (I): -3.786 -0.052 -3.413 -4.452 -2.574 -0.574 RESID 30 (K): -1.741 -0.514 -3.722 -2.234 -2.494 -0.718 RESID 31 (D): -0.867 -0.088 -2.793 -2.734 -4.072 0.485 RESID 32 (D): 0.895 -0.358 -1.490 -2.395 -3.846 -0.104 RESID 33 (V): 2.757 -0.383 -2.418 -0.647 -2.281 0.687 RESID 34 (I): 0.306 -0.340 -3.042 -2.139 -1.525 1.227 RESID 35 (E): -1.893 -0.032 -2.235 -2.838 -2.244 0.408 RESID 36 (E): -2.238 -0.073 -2.462 -3.007 -2.929 -0.339 RESID 37 (C): -1.157 -0.047 -1.349 -2.268 -3.115 0.485 RESID 38 (N): 2.887 -0.027 -2.506 -3.327 -3.474 0.429 RESID 39 (K): 2.477 0.023 -3.146 -2.695 -2.848 -0.623 RESID 40 (H): -1.017 0.198 -4.705 -5.617 -2.793 0.075 RESID 41 (G): 2.290 ----- -2.542 -2.783 ----- -0.891 RESID 42 (G): -2.438 ----- -3.442 -3.419 ----- -0.176 RESID 43 (V): -3.908 0.078 -4.655 -1.635 -2.538 0.294 RESID 44 (I): -5.795 -0.005 -2.293 -2.727 -2.092 0.219 RESID 45 (H): 5.340 -0.441 -4.264 -0.598 -2.447 0.188 RESID 46 (I): -0.557 0.369 -3.748 -3.606 -2.153 -0.921 RESID 47 (Y): -3.016 -0.475 -2.197 -2.112 -1.144 0.064 RESID 48 (V): 0.193 -0.306 -3.235 -1.695 -3.612 -0.099 RESID 49 (D): -2.198 0.113 -1.770 -4.513 -4.134 0.363 RESID 50 (K): 6.689 0.262 -3.347 0.251 -3.513 -0.335 RESID 51 (N): -5.638 -0.109 -1.621 -2.199 -2.364 -0.534 RESID 52 (S): -0.905 -0.297 -2.056 -2.506 -2.990 0.216 RESID 53 (A): 2.519 -0.467 -2.285 -2.035 -3.591 -0.162 RESID 54 (Q): -5.259 -0.235 -1.830 -1.301 -2.699 -0.269 RESID 55 (G): 1.079 ----- ----- -0.017 ----- -1.381 RESID 56 (N): -3.055 0.795 -2.394 -3.356 -1.477 -0.247 RESID 57 (V): 1.859 0.486 -3.228 -2.362 -2.512 0.886 RESID 58 (Y): 8.595 0.046 -3.777 -1.514 -3.406 0.503 RESID 59 (V): 1.543 -0.206 -2.937 -1.829 -2.791 0.151 RESID 60 (K): -2.978 -0.253 -1.459 -2.380 -1.950 0.033 RESID 61 (C): 1.260 -0.377 ----- 1.019 -1.242 0.231 RESID 62 (P): ----- -0.170 -4.646 -3.061 -2.881 ----- RESID 63 (S): -3.994 -0.110 -3.219 -3.778 -3.121 -0.715 RESID 64 (I): -2.921 -0.226 -3.646 -2.491 -2.574 -0.216 RESID 65 (A): -1.759 -0.139 -1.606 -2.290 -2.147 0.026 RESID 66 (A): -0.842 0.333 -3.035 -2.813 -2.508 -0.190 RESID 67 (A): -0.609 0.445 -3.550 -1.897 -1.334 -0.115 RESID 68 (I): -1.916 0.388 -2.242 -3.993 -1.240 0.051 RESID 69 (A): -1.365 0.007 -1.784 -2.927 -2.181 -0.089 RESID 70 (A): -0.910 -0.360 -3.231 -1.642 -1.708 -0.170 RESID 71 (V): 1.061 -0.503 -2.617 -1.364 -2.459 0.487 RESID 72 (N): -2.772 -0.112 -2.017 -3.088 -2.785 0.018 RESID 73 (A): -0.852 0.012 -2.325 -2.957 -1.838 -0.197 RESID 74 (L): 0.678 -0.015 -3.606 -3.408 -0.851 0.051 RESID 75 (H): 0.417 -0.352 -1.407 -1.896 -1.744 0.674 RESID 76 (G): 1.118 ----- ----- -2.565 ----- -0.464 RESID 77 (R): 0.511 -0.014 -1.684 -3.836 -2.090 -0.091 RESID 78 (W): 3.009 -0.275 -2.222 -2.427 -3.913 0.089 RESID 79 (F): 1.235 0.158 -4.869 -3.294 -1.788 0.645 RESID 80 (A): 5.887 -0.437 -2.776 -2.665 -2.347 0.858 RESID 81 (G): -8.052 ----- -2.647 -2.283 ----- -0.234 RESID 82 (K): 1.730 -0.196 -3.908 -2.187 -3.115 -0.152 RESID 83 (M): 0.111 0.120 -2.113 -2.272 -2.810 -0.384 RESID 84 (I): 1.831 0.149 -2.184 -1.620 -1.565 0.013 RESID 85 (T): -4.684 0.005 ----- -2.995 -2.416 -0.877 RESID 86 (A): 2.511 0.155 -2.170 -2.434 0.295 2.602 RESID 87 (A): 1.232 -0.284 -1.482 -3.621 -1.875 -0.002 RESID 88 (Y): -0.132 -0.373 -3.396 -0.531 -2.803 -0.457 RESID 89 (V): 5.491 0.018 ----- -3.037 0.477 0.046 RESID 90 (P): ----- -0.228 ----- -2.349 -0.383 ----- RESID 91 (L): -1.170 -0.281 ----- -3.293 -2.723 0.491 RESID 92 (P): ----- 0.291 -0.193 -1.931 -3.194 ----- RESID 93 (T): -1.391 -0.625 -3.359 -2.166 -4.221 -1.292 RESID 94 (Y): 0.150 -0.647 -2.103 -2.346 -1.211 -0.742 RESID 95 (H): -1.282 -0.141 -2.972 -4.781 -2.848 -0.560 RESID 96 (N): 0.207 -0.086 -0.898 -2.052 -2.078 -0.617 RESID 97 (L): 0.411 -0.472 ----- -2.041 -2.151 0.124 RESID 98 (F): -1.228 -0.087 ----- -0.486 -2.887 -0.059 RESID 99 (P): ----- 0.010 -0.082 -1.476 -2.956 ----- RESID 100 (D): -2.085 -0.198 -2.560 -2.674 -4.196 0.551 RESID 101 (S): -1.120 -0.279 -2.772 -2.756 -0.466 -0.362 RESID 102 (M): 1.970 -0.931 -3.193 -2.467 -0.610 -0.391 RESID 103 (T): -7.502 0.057 -4.162 -5.160 -2.545 -0.696 RESID 104 (A): -0.940 0.213 -3.117 -2.364 -2.503 -1.355 RESID 105 (T): -4.233 0.144 -2.310 -3.876 0.034 0.249 RESID 106 (Q): 3.829 -0.232 -1.476 -1.096 -2.501 0.134 RESID 107 (L): -1.768 -0.087 -3.272 -2.665 -4.330 -0.304 RESID 108 (L): -3.015 -0.135 -1.907 -3.308 -3.270 0.365 RESID 109 (V): 2.930 -0.149 ----- -2.936 -1.880 -0.094 RESID 110 (P): ----- -0.363 -1.709 -2.713 -3.260 ----- RESID 111 (S): 4.649 -0.361 -1.674 -1.165 -4.024 0.622 RESID 112 (R): 0.267 -0.194 -1.646 -3.328 -3.964 -0.221 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 104 Average Difference: 0.378 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 105 Average Difference: 0.147 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 2.820 ppm Count: 99 Average Difference: 2.609 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 2.756 ppm Count: 111 Average Difference: 2.547 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 2.757 ppm Count: 105 Average Difference: 2.516 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 103 Average Difference: 0.011 +/- 0.608 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 121.216 4.503 RESID 2 (Q): HA 4.571 4.571 4.561 0.010 RESID 2 (Q): CA 50.502 50.502 54.319 -3.817 RESID 2 (Q): CB 26.254 26.254 29.611 -3.357 RESID 2 (Q): H 8.471 8.471 8.583 -0.112 RESID 3 (P): HA 4.311 4.311 4.532 -0.221 RESID 3 (P): C 173.634 173.634 175.668 -2.034 RESID 3 (P): CA 60.349 60.349 62.963 -2.614 RESID 3 (P): CB 29.678 29.678 30.177 -0.499 RESID 4 (L): N 122.253 122.253 114.825 7.428 RESID 4 (L): HA 4.133 4.133 4.640 -0.507 RESID 4 (L): C 172.946 172.946 174.862 -1.916 RESID 4 (L): CA 51.900 51.900 54.530 -2.630 RESID 4 (L): CB 39.711 39.711 41.888 -2.177 RESID 4 (L): H 7.912 7.912 7.566 0.346 RESID 5 (A): N 122.619 122.619 123.517 -0.898 RESID 5 (A): HA 2.385 2.385 4.155 -1.770 RESID 5 (A): C 174.164 174.164 176.696 -2.532 RESID 5 (A): CA 49.205 49.205 51.072 -1.867 RESID 5 (A): CB 17.058 17.058 18.734 -1.676 RESID 5 (A): H 7.415 7.415 7.762 -0.347 RESID 6 (T): N 112.768 112.768 113.172 -0.404 RESID 6 (T): HA 4.393 4.393 4.539 -0.146 RESID 6 (T): C 168.908 168.908 175.078 -6.170 RESID 6 (T): CA 56.371 56.371 60.255 -3.885 RESID 6 (T): CB 68.874 68.874 70.949 -2.075 RESID 6 (T): H 6.601 6.601 7.599 -0.998 RESID 7 (Q): N 111.707 111.707 116.878 -5.171 RESID 7 (Q): HA 4.344 4.344 4.471 -0.127 RESID 7 (Q): C 171.068 171.068 175.558 -4.490 RESID 7 (Q): CA 53.795 53.795 56.551 -2.756 RESID 7 (Q): CB 28.252 28.252 27.937 0.315 RESID 7 (Q): H 8.547 8.547 8.775 -0.228 RESID 8 (C): N 118.669 118.669 118.746 -0.077 RESID 8 (C): HA 5.389 5.389 4.733 0.656 RESID 8 (C): C 171.026 171.026 173.380 -2.354 RESID 8 (C): CA 53.652 53.652 57.169 -3.517 RESID 8 (C): CB 29.416 29.416 30.965 -1.549 RESID 8 (C): H 8.558 8.558 7.437 1.121 RESID 9 (F): N 117.117 117.117 119.619 -2.502 RESID 9 (F): HA 5.369 5.369 5.272 0.097 RESID 9 (F): C 168.313 168.313 172.605 -4.292 RESID 9 (F): CA 53.341 53.341 55.558 -2.217 RESID 9 (F): CB 39.008 39.008 41.428 -2.420 RESID 9 (F): H 9.533 9.533 8.449 1.084 RESID 10 (Q): N 118.344 118.344 116.725 1.619 RESID 10 (Q): HA 5.063 5.063 4.805 0.258 RESID 10 (Q): C 173.280 173.280 174.150 -0.870 RESID 10 (Q): CA 50.242 50.242 53.491 -3.249 RESID 10 (Q): CB 30.263 30.263 32.133 -1.870 RESID 10 (Q): H 9.299 9.299 8.952 0.347 RESID 11 (L): N 128.664 128.664 119.286 9.378 RESID 11 (L): HA 5.474 5.474 5.083 0.391 RESID 11 (L): C 173.987 173.987 177.074 -3.087 RESID 11 (L): CA 50.153 50.153 53.239 -3.086 RESID 11 (L): CB 41.779 41.779 45.534 -3.755 RESID 11 (L): H 9.679 9.679 7.706 1.973 RESID 12 (S): N 115.661 115.661 115.251 0.410 RESID 12 (S): HA 4.877 4.877 4.766 0.111 RESID 12 (S): C 170.086 170.086 173.093 -3.007 RESID 12 (S): CA 54.698 54.698 57.899 -3.201 RESID 12 (S): CB 63.054 63.054 63.172 -0.118 RESID 12 (S): H 8.717 8.717 8.277 0.440 RESID 13 (N): N 114.812 114.812 118.232 -3.420 RESID 13 (N): HA 4.165 4.165 4.637 -0.472 RESID 13 (N): C 171.867 171.867 174.119 -2.252 RESID 13 (N): CA 51.269 51.269 53.744 -2.475 RESID 13 (N): CB 34.988 34.988 40.168 -5.180 RESID 13 (N): H 8.563 8.563 7.765 0.798 RESID 14 (M): N 113.100 113.100 118.393 -5.293 RESID 14 (M): HA 4.258 4.258 3.569 0.689 RESID 14 (M): C 171.935 171.935 174.430 -2.495 RESID 14 (M): CA 53.020 53.020 54.707 -1.687 RESID 14 (M): CB 29.746 29.746 30.975 -1.229 RESID 14 (M): H 8.261 8.261 7.642 0.619 RESID 15 (F): N 108.769 108.769 110.664 -1.895 RESID 15 (F): HA 4.485 4.485 4.981 -0.496 RESID 15 (F): C 170.024 170.024 172.924 -2.900 RESID 15 (F): CA 53.080 53.080 55.880 -2.800 RESID 15 (F): CB 36.300 36.300 39.361 -3.061 RESID 15 (F): H 6.804 6.804 6.812 -0.008 RESID 16 (N): N 117.922 117.922 115.816 2.106 RESID 16 (N): HA 4.932 4.932 5.192 -0.260 RESID 16 (N): CA 47.510 47.510 50.323 -2.813 RESID 16 (N): CB 36.512 36.512 39.306 -2.795 RESID 16 (N): H 8.681 8.681 8.556 0.125 RESID 17 (P): HA 4.102 4.102 4.516 -0.413 RESID 17 (P): C 174.773 174.773 176.606 -1.833 RESID 17 (P): CA 61.933 61.933 64.414 -2.481 RESID 17 (P): CB 29.557 29.557 32.051 -2.494 RESID 18 (Q): N 116.462 116.462 115.114 1.348 RESID 18 (Q): HA 4.146 4.146 4.554 -0.408 RESID 18 (Q): C 174.423 174.423 175.926 -1.503 RESID 18 (Q): CA 54.067 54.067 54.896 -0.829 RESID 18 (Q): CB 26.326 26.326 29.642 -3.316 RESID 18 (Q): H 7.934 7.934 8.036 -0.102 RESID 19 (T): N 112.362 112.362 118.484 -6.122 RESID 19 (T): HA 4.176 4.176 3.956 0.220 RESID 19 (T): C 171.908 171.908 173.426 -1.518 RESID 19 (T): CA 59.509 59.509 62.650 -3.141 RESID 19 (T): CB 66.360 66.360 67.750 -1.390 RESID 19 (T): H 7.723 7.723 7.511 0.212 RESID 20 (E): N 120.326 120.326 122.737 -2.411 RESID 20 (E): HA 3.658 3.658 4.352 -0.694 RESID 20 (E): C 173.311 173.311 175.559 -2.248 RESID 20 (E): CA 53.164 53.164 55.579 -2.415 RESID 20 (E): CB 25.837 25.837 29.535 -3.697 RESID 20 (E): H 7.312 7.312 8.040 -0.728 RESID 21 (E): N 120.796 120.796 122.069 -1.273 RESID 21 (E): HA 4.162 4.162 4.470 -0.308 RESID 21 (E): C 173.747 173.747 175.159 -1.412 RESID 21 (E): CA 53.873 53.873 56.810 -2.937 RESID 21 (E): CB 28.445 28.445 30.128 -1.683 RESID 21 (E): H 8.011 8.011 8.642 -0.631 RESID 22 (E): N 121.370 121.370 118.186 3.184 RESID 22 (E): HA 4.393 4.393 4.615 -0.222 RESID 22 (E): C 173.536 173.536 175.014 -1.478 RESID 22 (E): CA 52.982 52.982 55.555 -2.573 RESID 22 (E): CB 28.012 28.012 31.312 -3.300 RESID 22 (E): H 8.039 8.039 7.808 0.231 RESID 23 (V): N 123.340 123.340 119.911 3.429 RESID 23 (V): HA 3.901 3.901 4.455 -0.554 RESID 23 (V): C 175.077 175.077 176.446 -1.369 RESID 23 (V): CA 61.540 61.540 61.763 -0.223 RESID 23 (V): CB 29.361 29.361 32.851 -3.490 RESID 23 (V): H 8.447 8.447 8.396 0.051 RESID 24 (G): N 114.476 114.476 114.292 0.184 RESID 24 (G): C 173.717 173.717 175.773 -2.056 RESID 24 (G): CA 42.667 42.667 45.569 -2.902 RESID 24 (G): H 9.087 9.087 8.777 0.310 RESID 25 (W): N 121.382 121.382 119.929 1.453 RESID 25 (W): HA 4.214 4.214 4.706 -0.492 RESID 25 (W): C 174.056 174.056 175.576 -1.520 RESID 25 (W): CA 56.093 56.093 57.220 -1.127 RESID 25 (W): CB 25.016 25.016 28.768 -3.752 RESID 26 (D): N 118.789 118.789 119.224 -0.435 RESID 26 (D): HA 3.261 3.261 4.288 -1.028 RESID 26 (D): C 174.709 174.709 177.901 -3.192 RESID 26 (D): CA 52.705 52.705 55.415 -2.710 RESID 26 (D): CB 34.503 34.503 39.888 -5.385 RESID 26 (D): H 7.939 7.939 7.915 0.024 RESID 27 (T): N 118.934 118.934 117.767 1.167 RESID 27 (T): HA 3.552 3.552 3.886 -0.334 RESID 27 (T): C 172.390 172.390 176.130 -3.740 RESID 27 (T): CA 63.307 63.307 67.583 -4.276 RESID 27 (T): CB 65.331 65.331 68.729 -3.398 RESID 27 (T): H 7.103 7.103 8.217 -1.114 RESID 28 (E): N 120.484 120.484 120.970 -0.486 RESID 28 (E): HA 3.978 3.978 4.122 -0.143 RESID 28 (E): C 175.447 175.447 178.980 -3.533 RESID 28 (E): CA 56.760 56.760 59.489 -2.729 RESID 28 (E): CB 26.418 26.418 29.212 -2.794 RESID 28 (E): H 7.473 7.473 8.402 -0.929 RESID 29 (I): N 116.961 116.961 118.728 -1.767 RESID 29 (I): HA 3.773 3.773 3.876 -0.103 RESID 29 (I): C 174.605 174.605 178.066 -3.461 RESID 29 (I): CA 61.243 61.243 65.207 -3.964 RESID 29 (I): CB 35.267 35.267 37.868 -2.601 RESID 29 (I): H 7.113 7.113 8.004 -0.891 RESID 30 (K): N 118.457 118.457 120.773 -2.316 RESID 30 (K): HA 3.430 3.430 3.876 -0.446 RESID 30 (K): C 174.886 174.886 178.187 -3.301 RESID 30 (K): CA 57.872 57.872 59.974 -2.102 RESID 30 (K): CB 29.680 29.680 31.979 -2.299 RESID 30 (K): H 7.480 7.480 7.467 0.013 RESID 31 (D): N 118.630 118.630 119.939 -1.309 RESID 31 (D): HA 4.233 4.233 4.305 -0.072 RESID 31 (D): C 175.558 175.558 178.234 -2.676 RESID 31 (D): CA 55.137 55.137 57.756 -2.619 RESID 31 (D): CB 36.829 36.829 40.683 -3.854 RESID 31 (D): H 8.334 8.334 8.167 0.167 RESID 32 (D): N 120.576 120.576 119.916 0.660 RESID 32 (D): HA 4.277 4.277 4.455 -0.178 RESID 32 (D): C 176.966 176.966 179.189 -2.223 RESID 32 (D): CA 54.829 54.829 57.225 -2.396 RESID 32 (D): CB 37.331 37.331 40.825 -3.494 RESID 32 (D): H 8.189 8.189 8.156 0.033 RESID 33 (V): N 121.083 121.083 118.909 2.174 RESID 33 (V): HA 3.444 3.444 3.725 -0.281 RESID 33 (V): C 175.529 175.529 177.959 -2.430 RESID 33 (V): CA 64.511 64.511 65.671 -1.159 RESID 33 (V): CB 28.920 28.920 31.895 -2.975 RESID 33 (V): H 8.069 8.069 7.283 0.786 RESID 34 (I): N 122.145 122.145 121.373 0.772 RESID 34 (I): HA 3.272 3.272 3.598 -0.326 RESID 34 (I): C 174.723 174.723 177.881 -3.158 RESID 34 (I): CA 63.723 63.723 65.801 -2.078 RESID 34 (I): CB 35.949 35.949 37.548 -1.599 RESID 34 (I): H 8.887 8.887 8.110 0.777 RESID 35 (E): N 117.927 117.927 118.479 -0.552 RESID 35 (E): HA 3.830 3.830 4.036 -0.206 RESID 35 (E): C 176.747 176.747 179.376 -2.629 RESID 35 (E): CA 57.183 57.183 59.910 -2.727 RESID 35 (E): CB 26.969 26.969 29.167 -2.198 RESID 35 (E): H 8.565 8.565 8.528 0.037 RESID 36 (E): N 117.299 117.299 119.675 -2.376 RESID 36 (E): HA 4.012 4.012 4.318 -0.306 RESID 36 (E): C 176.604 176.604 178.893 -2.289 RESID 36 (E): CA 56.357 56.357 58.732 -2.375 RESID 36 (E): CB 26.612 26.612 29.633 -3.021 RESID 36 (E): H 7.523 7.523 7.519 0.004 RESID 37 (C): N 116.308 116.308 119.043 -2.735 RESID 37 (C): HA 4.141 4.141 4.241 -0.100 RESID 37 (C): C 175.888 175.888 177.211 -1.323 RESID 37 (C): CA 61.915 61.915 64.114 -2.199 RESID 37 (C): CB 24.513 24.513 26.650 -2.137 RESID 37 (C): H 8.754 8.754 8.731 0.023 RESID 38 (N): N 121.598 121.598 118.805 2.793 RESID 38 (N): HA 4.452 4.452 4.485 -0.033 RESID 38 (N): C 174.340 174.340 177.858 -3.518 RESID 38 (N): CA 52.249 52.249 56.323 -4.074 RESID 38 (N): CB 34.488 34.488 37.960 -3.472 RESID 38 (N): H 8.800 8.800 8.928 -0.128 RESID 39 (K): N 119.297 119.297 118.940 0.357 RESID 39 (K): HA 4.002 4.002 4.044 -0.042 RESID 39 (K): C 174.388 174.388 177.889 -3.501 RESID 39 (K): CA 55.239 55.239 58.735 -3.496 RESID 39 (K): CB 29.477 29.477 31.713 -2.236 RESID 39 (K): H 7.427 7.427 7.882 -0.455 RESID 40 (H): N 114.421 114.421 115.540 -1.119 RESID 40 (H): HA 4.896 4.896 4.730 0.166 RESID 40 (H): C 171.895 171.895 175.040 -3.145 RESID 40 (H): CA 51.758 51.758 56.772 -5.014 RESID 40 (H): CB 28.775 28.775 30.177 -1.401 RESID 40 (H): H 7.453 7.453 7.755 -0.302 RESID 41 (G): N 106.587 106.587 106.204 0.383 RESID 41 (G): C 171.376 171.376 173.981 -2.605 RESID 41 (G): CA 42.388 42.388 44.996 -2.608 RESID 41 (G): H 7.599 7.599 7.784 -0.185 RESID 42 (G): N 107.066 107.066 107.687 -0.621 RESID 42 (G): C 169.120 169.120 172.183 -3.063 RESID 42 (G): CA 41.518 41.518 44.757 -3.239 RESID 42 (G): H 7.942 7.942 8.206 -0.264 RESID 43 (V): N 114.640 114.640 119.064 -4.424 RESID 43 (V): HA 4.527 4.527 4.803 -0.276 RESID 43 (V): C 169.861 169.861 174.465 -4.604 RESID 43 (V): CA 58.404 58.404 59.888 -1.484 RESID 43 (V): CB 31.692 31.692 34.717 -3.025 RESID 43 (V): H 8.679 8.679 8.494 0.185 RESID 44 (I): N 115.792 115.792 121.328 -5.536 RESID 44 (I): HA 4.918 4.918 4.957 -0.039 RESID 44 (I): C 172.246 172.246 174.558 -2.312 RESID 44 (I): CA 57.770 57.770 60.655 -2.885 RESID 44 (I): CB 37.197 37.197 39.700 -2.503 RESID 44 (I): H 8.587 8.587 8.892 -0.305 RESID 45 (H): N 122.684 122.684 118.553 4.131 RESID 45 (H): HA 4.426 4.426 4.819 -0.393 RESID 45 (H): C 168.452 168.452 172.617 -4.165 RESID 45 (H): CA 55.548 55.548 55.624 -0.076 RESID 45 (H): CB 31.632 31.632 33.715 -2.083 RESID 45 (H): H 7.791 7.791 7.534 0.257 RESID 46 (I): N 123.917 123.917 123.889 0.028 RESID 46 (I): HA 5.120 5.120 4.739 0.381 RESID 46 (I): C 170.171 170.171 173.204 -3.033 RESID 46 (I): CA 56.063 56.063 59.150 -3.087 RESID 46 (I): CB 39.753 39.753 41.340 -1.587 RESID 46 (I): H 7.391 7.391 7.770 -0.379 RESID 47 (Y): N 125.750 125.750 128.654 -2.904 RESID 47 (Y): HA 4.370 4.370 4.606 -0.236 RESID 47 (Y): C 171.029 171.029 173.233 -2.204 RESID 47 (Y): CA 54.800 54.800 57.293 -2.493 RESID 47 (Y): CB 39.851 39.851 41.188 -1.337 RESID 47 (Y): H 9.055 9.055 8.799 0.256 RESID 48 (V): N 129.720 129.720 128.454 1.266 RESID 48 (V): HA 3.869 3.869 4.029 -0.160 RESID 48 (V): C 170.949 170.949 174.752 -3.803 RESID 48 (V): CA 59.328 59.328 62.181 -2.853 RESID 48 (V): CB 29.022 29.022 31.372 -2.350 RESID 48 (V): H 8.290 8.290 8.582 -0.292 RESID 49 (D): N 125.287 125.287 129.151 -3.864 RESID 49 (D): HA 4.703 4.703 4.614 0.089 RESID 49 (D): C 173.851 173.851 176.850 -2.999 RESID 49 (D): CA 50.349 50.349 52.118 -1.769 RESID 49 (D): CB 38.139 38.139 40.332 -2.193 RESID 49 (D): H 8.274 8.274 8.085 0.189 RESID 50 (K): N 125.099 125.099 126.612 -1.513 RESID 50 (K): HA 4.096 4.096 3.894 0.202 RESID 50 (K): C 173.120 173.120 178.006 -4.886 RESID 50 (K): CA 56.284 56.284 59.587 -3.303 RESID 50 (K): CB 29.763 29.763 31.874 -2.111 RESID 50 (K): H 8.090 8.090 7.875 0.215 RESID 51 (N): N 114.422 114.422 116.971 -2.549 RESID 51 (N): HA 4.931 4.931 4.740 0.191 RESID 51 (N): C 172.685 172.685 175.740 -3.055 RESID 51 (N): CA 50.744 50.744 53.922 -3.178 RESID 51 (N): CB 37.036 37.036 39.227 -2.191 RESID 51 (N): H 8.272 8.272 8.245 0.027 RESID 52 (S): N 115.013 115.013 116.112 -1.099 RESID 52 (S): HA 4.410 4.410 4.456 -0.046 RESID 52 (S): C 172.628 172.628 174.586 -1.958 RESID 52 (S): CA 55.035 55.035 59.215 -4.180 RESID 52 (S): CB 61.604 61.604 64.012 -2.408 RESID 52 (S): H 7.920 7.920 7.810 0.110 RESID 53 (A): N 129.163 129.163 122.980 6.183 RESID 53 (A): HA 4.088 4.088 4.394 -0.306 RESID 53 (A): C 175.951 175.951 177.881 -1.930 RESID 53 (A): CA 51.409 51.409 52.942 -1.533 RESID 53 (A): CB 15.878 15.878 20.116 -4.238 RESID 53 (A): H 8.837 8.837 8.504 0.333 RESID 54 (Q): N 113.081 113.081 118.459 -5.378 RESID 54 (Q): HA 4.202 4.202 4.410 -0.208 RESID 54 (Q): C 173.388 173.388 175.255 -1.867 RESID 54 (Q): CA 52.993 52.993 54.375 -1.382 RESID 54 (Q): CB 26.360 26.360 29.511 -3.151 RESID 54 (Q): H 7.836 7.836 7.781 0.055 RESID 55 (G): N 108.967 108.967 107.431 1.536 RESID 55 (G): CA 45.087 45.087 44.953 0.134 RESID 55 (G): H 7.191 7.191 8.391 -1.200 RESID 56 (N): N 114.505 114.505 116.888 -2.383 RESID 56 (N): HA 5.520 5.520 4.753 0.767 RESID 56 (N): C 172.166 172.166 174.501 -2.335 RESID 56 (N): CA 50.462 50.462 54.337 -3.875 RESID 56 (N): CB 38.400 38.400 40.012 -1.612 RESID 56 (N): H 7.614 7.614 7.789 -0.175 RESID 57 (V): N 119.859 119.859 118.731 1.128 RESID 57 (V): HA 4.692 4.692 4.464 0.228 RESID 57 (V): C 170.667 170.667 174.571 -3.904 RESID 57 (V): CA 58.163 58.163 60.904 -2.741 RESID 57 (V): CB 33.663 33.663 36.355 -2.692 RESID 57 (V): H 8.354 8.354 7.643 0.711 RESID 58 (Y): N 128.478 128.478 122.489 5.989 RESID 58 (Y): HA 4.937 4.937 4.668 0.269 RESID 58 (Y): C 170.605 170.605 174.625 -4.020 RESID 58 (Y): CA 55.354 55.354 57.446 -2.092 RESID 58 (Y): CB 37.775 37.775 41.617 -3.842 RESID 58 (Y): H 9.275 9.275 8.856 0.419 RESID 59 (V): N 123.117 123.117 120.103 3.014 RESID 59 (V): HA 4.462 4.462 4.743 -0.281 RESID 59 (V): C 170.875 170.875 174.156 -3.281 RESID 59 (V): CA 58.527 58.527 60.081 -1.554 RESID 59 (V): CB 32.611 32.611 36.077 -3.466 RESID 59 (V): H 8.860 8.860 8.453 0.407 RESID 60 (K): N 123.266 123.266 122.439 0.827 RESID 60 (K): HA 4.745 4.745 4.937 -0.192 RESID 60 (K): C 173.399 173.399 174.982 -1.583 RESID 60 (K): CA 52.207 52.207 54.819 -2.611 RESID 60 (K): CB 34.244 34.244 36.993 -2.749 RESID 60 (K): H 8.668 8.668 8.064 0.604 RESID 61 (C): N 125.267 125.267 123.112 2.155 RESID 61 (C): HA 4.740 4.740 4.989 -0.249 RESID 61 (C): CA 56.393 56.393 55.372 1.021 RESID 61 (C): CB 27.416 27.416 29.529 -2.112 RESID 61 (C): H 9.207 9.207 8.960 0.247 RESID 62 (P): HA 4.266 4.266 4.380 -0.114 RESID 62 (P): C 171.443 171.443 175.937 -4.494 RESID 62 (P): CA 61.167 61.167 64.455 -3.288 RESID 62 (P): CB 29.450 29.450 32.601 -3.151 RESID 63 (S): N 108.558 108.558 112.166 -3.608 RESID 63 (S): HA 4.606 4.606 4.704 -0.098 RESID 63 (S): C 171.147 171.147 174.279 -3.132 RESID 63 (S): CA 53.259 53.259 56.921 -3.662 RESID 63 (S): CB 63.378 63.378 66.270 -2.892 RESID 63 (S): H 6.990 6.990 7.704 -0.714 RESID 64 (I): N 122.885 122.885 125.861 -2.976 RESID 64 (I): HA 3.462 3.462 3.679 -0.217 RESID 64 (I): C 174.204 174.204 177.847 -3.643 RESID 64 (I): CA 62.955 62.955 65.438 -2.483 RESID 64 (I): CB 35.297 35.297 37.982 -2.685 RESID 64 (I): H 8.786 8.786 8.965 -0.179 RESID 65 (A): N 120.653 120.653 123.607 -2.954 RESID 65 (A): HA 3.890 3.890 3.922 -0.032 RESID 65 (A): C 177.926 177.926 178.997 -1.071 RESID 65 (A): CA 52.772 52.772 55.165 -2.393 RESID 65 (A): CB 15.552 15.552 17.821 -2.269 RESID 65 (A): H 8.287 8.287 8.298 -0.011 RESID 66 (A): N 119.802 119.802 119.773 0.029 RESID 66 (A): HA 4.344 4.344 4.550 -0.206 RESID 66 (A): C 176.063 176.063 179.398 -3.335 RESID 66 (A): CA 52.108 52.108 54.143 -2.035 RESID 66 (A): CB 16.106 16.106 18.501 -2.395 RESID 66 (A): H 7.952 7.952 8.218 -0.266 RESID 67 (A): N 121.626 121.626 122.914 -1.288 RESID 67 (A): HA 4.398 4.398 3.872 0.526 RESID 67 (A): C 175.824 175.824 178.986 -3.162 RESID 67 (A): CA 53.135 53.135 54.703 -1.569 RESID 67 (A): CB 17.020 17.020 18.692 -1.672 RESID 67 (A): H 7.332 7.332 7.346 -0.014 RESID 68 (I): N 117.793 117.793 120.400 -2.607 RESID 68 (I): HA 4.185 4.185 3.715 0.470 RESID 68 (I): C 176.163 176.163 178.439 -2.276 RESID 68 (I): CA 61.323 61.323 65.201 -3.878 RESID 68 (I): CB 36.657 36.657 37.767 -1.110 RESID 68 (I): H 8.655 8.655 8.164 0.491 RESID 69 (A): N 119.051 119.051 120.838 -1.787 RESID 69 (A): HA 3.836 3.836 3.938 -0.102 RESID 69 (A): C 177.325 177.325 178.925 -1.600 RESID 69 (A): CA 51.781 51.781 55.277 -3.496 RESID 69 (A): CB 15.767 15.767 18.016 -2.249 RESID 69 (A): H 7.377 7.377 8.296 -0.919 RESID 70 (A): N 121.378 121.378 121.089 0.289 RESID 70 (A): HA 3.544 3.544 3.261 0.283 RESID 70 (A): C 176.012 176.012 179.097 -3.085 RESID 70 (A): CA 52.966 52.966 54.173 -1.207 RESID 70 (A): CB 16.740 16.740 18.152 -1.412 RESID 70 (A): H 7.798 7.798 7.259 0.539 RESID 71 (V): N 119.944 119.944 118.555 1.389 RESID 71 (V): HA 2.524 2.524 3.087 -0.563 RESID 71 (V): C 175.408 175.408 177.746 -2.338 RESID 71 (V): CA 64.993 64.993 67.063 -2.070 RESID 71 (V): CB 28.184 28.184 30.871 -2.687 RESID 71 (V): H 8.662 8.662 7.782 0.880 RESID 72 (N): N 114.981 114.981 117.120 -2.139 RESID 72 (N): HA 4.244 4.244 4.304 -0.060 RESID 72 (N): C 174.490 174.490 176.479 -1.989 RESID 72 (N): CA 52.776 52.776 56.304 -3.529 RESID 72 (N): CB 35.394 35.394 38.546 -3.152 RESID 72 (N): H 8.061 8.061 7.939 0.121 RESID 73 (A): N 120.308 120.308 121.057 -0.749 RESID 73 (A): HA 4.162 4.162 4.165 -0.003 RESID 73 (A): C 176.245 176.245 178.909 -2.664 RESID 73 (A): CA 51.058 51.058 54.190 -3.132 RESID 73 (A): CB 17.457 17.457 19.137 -1.680 RESID 73 (A): H 7.230 7.230 7.173 0.057 RESID 74 (L): N 118.156 118.156 117.968 0.188 RESID 74 (L): HA 4.021 4.021 4.028 -0.007 RESID 74 (L): C 173.863 173.863 177.231 -3.368 RESID 74 (L): CA 53.853 53.853 57.295 -3.442 RESID 74 (L): CB 41.552 41.552 42.389 -0.837 RESID 74 (L): H 7.856 7.856 7.590 0.266 RESID 75 (H): N 117.126 117.126 117.877 -0.751 RESID 75 (H): HA 3.830 3.830 4.279 -0.449 RESID 75 (H): C 174.851 174.851 176.267 -1.416 RESID 75 (H): CA 56.621 56.621 58.199 -1.578 RESID 75 (H): CB 28.299 28.299 29.649 -1.350 RESID 75 (H): H 8.434 8.434 7.817 0.617 RESID 76 (G): N 116.761 116.761 116.468 0.293 RESID 76 (G): CA 42.221 42.221 44.586 -2.365 RESID 76 (G): H 8.418 8.418 9.048 -0.630 RESID 77 (R): N 120.430 120.430 119.931 0.499 RESID 77 (R): HA 4.248 4.248 4.288 -0.040 RESID 77 (R): C 173.536 173.536 175.257 -1.721 RESID 77 (R): CA 53.029 53.029 56.093 -3.064 RESID 77 (R): CB 29.058 29.058 31.402 -2.345 RESID 77 (R): H 7.385 7.385 7.589 -0.204 RESID 78 (W): N 122.989 122.989 120.709 2.280 RESID 78 (W): HA 4.941 4.941 5.036 -0.095 RESID 78 (W): C 173.888 173.888 176.421 -2.533 RESID 78 (W): CA 54.234 54.234 56.969 -2.735 RESID 78 (W): CB 26.923 26.923 30.145 -3.222 RESID 78 (W): H 8.463 8.463 8.475 -0.012 RESID 79 (F): N 126.899 126.899 125.767 1.132 RESID 79 (F): HA 4.637 4.637 4.504 0.133 RESID 79 (F): C 171.696 171.696 177.118 -5.422 RESID 79 (F): CA 54.624 54.624 57.951 -3.327 RESID 79 (F): CB 39.577 39.577 41.448 -1.871 RESID 79 (F): H 9.500 9.500 9.174 0.326 RESID 80 (A): N 130.285 130.285 125.469 4.816 RESID 80 (A): HA 3.705 3.705 4.213 -0.508 RESID 80 (A): C 174.560 174.560 176.996 -2.436 RESID 80 (A): CA 49.993 49.993 52.833 -2.840 RESID 80 (A): CB 14.479 14.479 16.706 -2.227 RESID 80 (A): H 8.840 8.840 8.299 0.541 RESID 81 (G): N 102.771 102.771 107.389 -4.618 RESID 81 (G): C 171.087 171.087 173.641 -2.554 RESID 81 (G): CA 42.891 42.891 45.019 -2.128 RESID 81 (G): H 8.268 8.268 8.765 -0.497 RESID 82 (K): N 120.307 120.307 120.036 0.271 RESID 82 (K): HA 4.469 4.469 4.800 -0.331 RESID 82 (K): C 170.688 170.688 174.494 -3.806 RESID 82 (K): CA 52.029 52.029 54.893 -2.864 RESID 82 (K): CB 32.776 32.776 35.736 -2.960 RESID 82 (K): H 7.791 7.791 7.884 -0.093 RESID 83 (M): N 121.212 121.212 121.928 -0.716 RESID 83 (M): HA 3.871 3.871 4.078 -0.207 RESID 83 (M): C 173.474 173.474 175.454 -1.980 RESID 83 (M): CA 51.968 51.968 54.365 -2.397 RESID 83 (M): CB 30.275 30.275 33.231 -2.956 RESID 83 (M): H 7.953 7.953 8.434 -0.481 RESID 84 (I): N 128.512 128.512 127.521 0.991 RESID 84 (I): HA 4.230 4.230 4.106 0.124 RESID 84 (I): C 173.459 173.459 175.017 -1.558 RESID 84 (I): CA 58.832 58.832 60.074 -1.242 RESID 84 (I): CB 36.088 36.088 37.454 -1.366 RESID 84 (I): H 8.683 8.683 8.792 -0.109 RESID 85 (T): N 115.456 115.456 120.664 -5.208 RESID 85 (T): HA 4.825 4.825 4.986 -0.161 RESID 85 (T): CA 56.520 56.520 59.192 -2.672 RESID 85 (T): CB 68.803 68.803 70.756 -1.953 RESID 85 (T): H 7.318 7.318 8.315 -0.997 RESID 86 (A): N 128.004 128.004 125.348 2.656 RESID 86 (A): HA 5.542 5.542 5.320 0.222 RESID 86 (A): C 173.070 173.070 175.383 -2.313 RESID 86 (A): CA 47.491 47.491 49.748 -2.256 RESID 86 (A): CB 22.241 22.241 21.749 0.492 RESID 86 (A): H 10.712 10.712 8.182 2.530 RESID 87 (A): N 122.902 122.902 121.684 1.218 RESID 87 (A): HA 4.499 4.499 4.693 -0.194 RESID 87 (A): C 173.781 173.781 175.107 -1.326 RESID 87 (A): CA 47.989 47.989 52.156 -4.167 RESID 87 (A): CB 19.981 19.981 21.501 -1.520 RESID 87 (A): H 8.413 8.413 8.371 0.042 RESID 88 (Y): N 120.267 120.267 120.434 -0.167 RESID 88 (Y): HA 4.723 4.723 5.113 -0.390 RESID 88 (Y): C 173.615 173.615 176.899 -3.284 RESID 88 (Y): CA 57.556 57.556 58.058 -0.502 RESID 88 (Y): CB 36.474 36.474 39.970 -3.496 RESID 88 (Y): H 8.311 8.311 8.673 -0.362 RESID 89 (V): N 123.298 123.298 116.796 6.502 RESID 89 (V): HA 4.696 4.696 4.765 -0.069 RESID 89 (V): CA 55.899 55.899 58.866 -2.967 RESID 89 (V): CB 33.445 33.445 32.923 0.522 RESID 89 (V): H 8.420 8.420 8.463 -0.043 RESID 90 (P): HA 4.450 4.450 4.647 -0.197 RESID 90 (P): CA 60.310 60.310 62.579 -2.269 RESID 90 (P): CB 30.489 30.489 31.607 -1.118 RESID 91 (L): N 126.649 126.649 127.886 -1.237 RESID 91 (L): HA 3.975 3.975 4.162 -0.187 RESID 91 (L): CA 56.691 56.691 59.542 -2.851 RESID 91 (L): CB 37.139 37.139 39.852 -2.712 RESID 91 (L): H 8.997 8.997 8.675 0.322 RESID 92 (P): HA 4.211 4.211 4.384 -0.173 RESID 92 (P): C 177.175 177.175 178.269 -1.094 RESID 92 (P): CA 63.104 63.104 65.243 -2.139 RESID 92 (P): CB 27.973 27.973 31.256 -3.283 RESID 93 (T): N 112.839 112.839 116.220 -3.381 RESID 93 (T): HA 3.827 3.827 4.179 -0.352 RESID 93 (T): C 172.669 172.669 176.072 -3.403 RESID 93 (T): CA 63.096 63.096 66.404 -3.308 RESID 93 (T): CB 65.968 65.968 68.999 -3.031 RESID 93 (T): H 6.528 6.528 7.598 -1.070 RESID 94 (Y): N 125.195 125.195 123.201 1.994 RESID 94 (Y): HA 3.515 3.515 4.171 -0.656 RESID 94 (Y): C 174.953 174.953 177.628 -2.675 RESID 94 (Y): CA 60.012 60.012 62.317 -2.305 RESID 94 (Y): CB 37.588 37.588 38.689 -1.101 RESID 94 (Y): H 8.263 8.263 8.589 -0.326 RESID 95 (H): N 114.994 114.994 116.318 -1.324 RESID 95 (H): HA 4.187 4.187 4.290 -0.103 RESID 95 (H): C 173.780 173.780 176.996 -3.216 RESID 95 (H): CA 53.471 53.471 58.215 -4.744 RESID 95 (H): CB 26.528 26.528 29.753 -3.225 RESID 95 (H): H 8.529 8.529 8.086 0.443 RESID 96 (N): N 116.599 116.599 116.679 -0.080 RESID 96 (N): HA 4.315 4.315 4.559 -0.244 RESID 96 (N): C 175.849 175.849 177.082 -1.233 RESID 96 (N): CA 52.814 52.814 55.296 -2.482 RESID 96 (N): CB 36.453 36.453 38.296 -1.843 RESID 96 (N): H 7.343 7.343 7.834 -0.491 RESID 97 (L): N 119.316 119.316 117.500 1.816 RESID 97 (L): HA 3.406 3.406 3.966 -0.559 RESID 97 (L): CA 54.399 54.399 56.924 -2.525 RESID 97 (L): CB 39.614 39.614 42.454 -2.840 RESID 97 (L): H 7.299 7.299 7.448 -0.149 RESID 98 (F): N 113.688 113.688 115.632 -1.944 RESID 98 (F): HA 4.696 4.696 4.738 -0.042 RESID 98 (F): CA 54.399 54.399 55.274 -0.875 RESID 98 (F): CB 35.380 35.380 39.017 -3.637 RESID 98 (F): H 7.795 7.795 7.922 -0.127 RESID 99 (P): HA 4.430 4.430 4.330 0.100 RESID 99 (P): C 176.469 176.469 176.822 -0.353 RESID 99 (P): CA 63.174 63.174 64.148 -0.974 RESID 99 (P): CB 28.822 28.822 31.781 -2.959 RESID 100 (D): N 115.482 115.482 116.554 -1.072 RESID 100 (D): HA 4.306 4.306 4.706 -0.400 RESID 100 (D): C 174.886 174.886 176.211 -1.325 RESID 100 (D): CA 53.064 53.064 53.801 -0.737 RESID 100 (D): CB 36.736 36.736 41.477 -4.741 RESID 100 (D): H 8.897 8.897 8.417 0.480 RESID 101 (S): N 114.743 114.743 114.504 0.239 RESID 101 (S): HA 3.876 3.876 4.771 -0.895 RESID 101 (S): C 173.539 173.539 175.722 -2.183 RESID 101 (S): CA 58.183 58.183 58.385 -0.202 RESID 101 (S): CB 61.403 61.403 64.654 -3.251 RESID 101 (S): H 8.057 8.057 7.729 0.328 RESID 102 (M): N 122.103 122.103 118.215 3.888 RESID 102 (M): HA 3.340 3.340 4.092 -0.752 RESID 102 (M): C 174.488 174.488 176.091 -1.603 RESID 102 (M): CA 56.606 56.606 58.986 -2.380 RESID 102 (M): CB 31.312 31.312 32.458 -1.146 RESID 102 (M): H 7.319 7.319 7.401 -0.082 RESID 103 (T): N 104.780 104.780 112.329 -7.549 RESID 103 (T): HA 4.318 4.318 4.379 -0.061 RESID 103 (T): C 171.121 171.121 173.126 -2.005 RESID 103 (T): CA 57.203 57.203 61.458 -4.255 RESID 103 (T): CB 65.753 65.753 68.327 -2.574 RESID 103 (T): H 7.216 7.216 7.706 -0.490 RESID 104 (A): N 125.795 125.795 124.930 0.865 RESID 104 (A): HA 4.347 4.347 4.204 0.143 RESID 104 (A): C 174.370 174.370 177.656 -3.286 RESID 104 (A): CA 50.244 50.244 53.105 -2.861 RESID 104 (A): CB 16.077 16.077 19.025 -2.948 RESID 104 (A): H 6.605 6.605 7.901 -1.296 RESID 105 (T): N 111.482 111.482 112.232 -0.750 RESID 105 (T): HA 4.390 4.390 4.193 0.197 RESID 105 (T): C 171.563 171.563 174.305 -2.742 RESID 105 (T): CA 58.977 58.977 63.005 -4.028 RESID 105 (T): CB 68.537 68.537 69.056 -0.519 RESID 105 (T): H 8.698 8.698 8.344 0.354 RESID 106 (Q): N 123.003 123.003 120.290 2.713 RESID 106 (Q): HA 4.294 4.294 4.480 -0.186 RESID 106 (Q): C 172.973 172.973 174.903 -1.930 RESID 106 (Q): CA 52.710 52.710 54.308 -1.598 RESID 106 (Q): CB 27.282 27.282 29.365 -2.083 RESID 106 (Q): H 7.944 7.944 7.716 0.228 RESID 107 (L): N 124.765 124.765 125.445 -0.680 RESID 107 (L): HA 4.328 4.328 4.748 -0.420 RESID 107 (L): C 174.110 174.110 177.297 -3.187 RESID 107 (L): CA 52.798 52.798 55.148 -2.350 RESID 107 (L): CB 37.829 37.829 42.308 -4.479 RESID 107 (L): H 8.390 8.390 8.668 -0.278 RESID 108 (L): N 122.332 122.332 122.223 0.109 RESID 108 (L): HA 4.259 4.259 4.636 -0.377 RESID 108 (L): C 173.870 173.870 175.324 -1.454 RESID 108 (L): CA 52.092 52.092 54.589 -2.497 RESID 108 (L): CB 39.253 39.253 42.869 -3.616 RESID 108 (L): H 8.480 8.480 8.498 -0.018 RESID 109 (V): N 115.421 115.421 114.611 0.810 RESID 109 (V): HA 4.444 4.444 4.650 -0.206 RESID 109 (V): CA 55.640 55.640 59.234 -3.594 RESID 109 (V): CB 31.153 31.153 32.591 -1.438 RESID 109 (V): H 8.007 8.007 7.809 0.198 RESID 110 (P): HA 4.361 4.361 4.631 -0.270 RESID 110 (P): C 173.778 173.778 175.976 -2.198 RESID 110 (P): CA 59.737 59.737 62.598 -2.861 RESID 110 (P): CB 29.710 29.710 33.067 -3.357 RESID 111 (S): N 120.434 120.434 116.331 4.103 RESID 111 (S): HA 4.139 4.139 4.521 -0.382 RESID 111 (S): C 172.475 172.475 174.536 -2.061 RESID 111 (S): CA 57.674 57.674 59.313 -1.639 RESID 111 (S): CB 60.580 60.580 64.891 -4.311 RESID 111 (S): H 9.945 9.945 9.209 0.736 RESID 112 (R): N 121.013 121.013 121.062 -0.049 RESID 112 (R): HA 4.253 4.253 4.501 -0.248 RESID 112 (R): C 172.216 172.216 173.770 -1.554 RESID 112 (R): CA 53.071 53.071 56.252 -3.181 RESID 112 (R): CB 27.963 27.963 31.780 -3.817 RESID 112 (R): H 7.861 7.861 8.717 -0.856 N HA C CA CB H RESID 3 (P): ----- -0.221 -2.034 -2.614 -0.499 ----- RESID 4 (L): 7.428 -0.507 -1.916 -2.630 -2.177 0.346 RESID 5 (A): -0.898 -1.770 -2.532 -1.867 -1.676 -0.347 RESID 6 (T): -0.404 -0.146 -6.170 -3.885 -2.075 -0.998 RESID 7 (Q): -5.171 -0.127 -4.490 -2.756 0.315 -0.228 RESID 8 (C): -0.077 0.656 -2.354 -3.517 -1.549 1.121 RESID 9 (F): -2.502 0.097 -4.292 -2.217 -2.420 1.084 RESID 10 (Q): 1.619 0.258 -0.870 -3.249 -1.870 0.347 RESID 11 (L): 9.378 0.391 -3.087 -3.086 -3.755 1.973 RESID 12 (S): 0.410 0.111 -3.007 -3.201 -0.118 0.440 RESID 13 (N): -3.420 -0.472 -2.252 -2.475 -5.180 0.798 RESID 14 (M): -5.293 0.689 -2.495 -1.687 -1.229 0.619 RESID 15 (F): -1.895 -0.496 -2.900 -2.800 -3.061 -0.008 RESID 16 (N): 2.106 -0.260 ----- -2.813 -2.795 0.125 RESID 17 (P): ----- -0.413 -1.833 -2.481 -2.494 ----- RESID 18 (Q): 1.348 -0.408 -1.503 -0.829 -3.316 -0.102 RESID 19 (T): -6.122 0.220 -1.518 -3.141 -1.390 0.212 RESID 20 (E): -2.411 -0.694 -2.248 -2.415 -3.697 -0.728 RESID 21 (E): -1.273 -0.308 -1.412 -2.937 -1.683 -0.631 RESID 22 (E): 3.184 -0.222 -1.478 -2.573 -3.300 0.231 RESID 23 (V): 3.429 -0.554 -1.369 -0.223 -3.490 0.051 RESID 24 (G): 0.184 ----- -2.056 -2.902 ----- 0.310 RESID 25 (W): 1.453 -0.492 -1.520 -1.127 -3.752 ----- RESID 26 (D): -0.435 -1.028 -3.192 -2.710 -5.385 0.024 RESID 27 (T): 1.167 -0.334 -3.740 -4.276 -3.398 -1.114 RESID 28 (E): -0.486 -0.143 -3.533 -2.729 -2.794 -0.929 RESID 29 (I): -1.767 -0.103 -3.461 -3.964 -2.601 -0.891 RESID 30 (K): -2.316 -0.446 -3.301 -2.102 -2.299 0.013 RESID 31 (D): -1.309 -0.072 -2.676 -2.619 -3.854 0.167 RESID 32 (D): 0.660 -0.178 -2.223 -2.396 -3.494 0.033 RESID 33 (V): 2.174 -0.281 -2.430 -1.159 -2.975 0.786 RESID 34 (I): 0.772 -0.326 -3.158 -2.078 -1.599 0.777 RESID 35 (E): -0.552 -0.206 -2.629 -2.727 -2.198 0.037 RESID 36 (E): -2.376 -0.306 -2.289 -2.375 -3.021 0.004 RESID 37 (C): -2.735 -0.100 -1.323 -2.199 -2.137 0.023 RESID 38 (N): 2.793 -0.033 -3.518 -4.074 -3.472 -0.128 RESID 39 (K): 0.357 -0.042 -3.501 -3.496 -2.236 -0.455 RESID 40 (H): -1.119 0.166 -3.145 -5.014 -1.401 -0.302 RESID 41 (G): 0.383 ----- -2.605 -2.608 ----- -0.185 RESID 42 (G): -0.621 ----- -3.063 -3.239 ----- -0.264 RESID 43 (V): -4.424 -0.276 -4.604 -1.484 -3.025 0.185 RESID 44 (I): -5.536 -0.039 -2.312 -2.885 -2.503 -0.305 RESID 45 (H): 4.131 -0.393 -4.165 -0.076 -2.083 0.257 RESID 46 (I): 0.028 0.381 -3.033 -3.087 -1.587 -0.379 RESID 47 (Y): -2.904 -0.236 -2.204 -2.493 -1.337 0.256 RESID 48 (V): 1.266 -0.160 -3.803 -2.853 -2.350 -0.292 RESID 49 (D): -3.864 0.089 -2.999 -1.769 -2.193 0.189 RESID 50 (K): -1.513 0.202 -4.886 -3.303 -2.111 0.215 RESID 51 (N): -2.549 0.191 -3.055 -3.178 -2.191 0.027 RESID 52 (S): -1.099 -0.046 -1.958 -4.180 -2.408 0.110 RESID 53 (A): 6.183 -0.306 -1.930 -1.533 -4.238 0.333 RESID 54 (Q): -5.378 -0.208 -1.867 -1.382 -3.151 0.055 RESID 55 (G): 1.536 ----- ----- 0.134 ----- -1.200 RESID 56 (N): -2.383 0.767 -2.335 -3.875 -1.612 -0.175 RESID 57 (V): 1.128 0.228 -3.904 -2.741 -2.692 0.711 RESID 58 (Y): 5.989 0.269 -4.020 -2.092 -3.842 0.419 RESID 59 (V): 3.014 -0.281 -3.281 -1.554 -3.466 0.407 RESID 60 (K): 0.827 -0.192 -1.583 -2.611 -2.749 0.604 RESID 61 (C): 2.155 -0.249 ----- 1.021 -2.112 0.247 RESID 62 (P): ----- -0.114 -4.494 -3.288 -3.151 ----- RESID 63 (S): -3.608 -0.098 -3.132 -3.662 -2.892 -0.714 RESID 64 (I): -2.976 -0.217 -3.643 -2.483 -2.685 -0.179 RESID 65 (A): -2.954 -0.032 -1.071 -2.393 -2.269 -0.011 RESID 66 (A): 0.029 -0.206 -3.335 -2.035 -2.395 -0.266 RESID 67 (A): -1.288 0.526 -3.162 -1.569 -1.672 -0.014 RESID 68 (I): -2.607 0.470 -2.276 -3.878 -1.110 0.491 RESID 69 (A): -1.787 -0.102 -1.600 -3.496 -2.249 -0.919 RESID 70 (A): 0.289 0.283 -3.085 -1.207 -1.412 0.539 RESID 71 (V): 1.389 -0.563 -2.338 -2.070 -2.687 0.880 RESID 72 (N): -2.139 -0.060 -1.989 -3.529 -3.152 0.121 RESID 73 (A): -0.749 -0.003 -2.664 -3.132 -1.680 0.057 RESID 74 (L): 0.188 -0.007 -3.368 -3.442 -0.837 0.266 RESID 75 (H): -0.751 -0.449 -1.416 -1.578 -1.350 0.617 RESID 76 (G): 0.293 ----- ----- -2.365 ----- -0.630 RESID 77 (R): 0.499 -0.040 -1.721 -3.064 -2.345 -0.204 RESID 78 (W): 2.280 -0.095 -2.533 -2.735 -3.222 -0.012 RESID 79 (F): 1.132 0.133 -5.422 -3.327 -1.871 0.326 RESID 80 (A): 4.816 -0.508 -2.436 -2.840 -2.227 0.541 RESID 81 (G): -4.618 ----- -2.554 -2.128 ----- -0.497 RESID 82 (K): 0.271 -0.331 -3.806 -2.864 -2.960 -0.093 RESID 83 (M): -0.716 -0.207 -1.980 -2.397 -2.956 -0.481 RESID 84 (I): 0.991 0.124 -1.558 -1.242 -1.366 -0.109 RESID 85 (T): -5.208 -0.161 ----- -2.672 -1.953 -0.997 RESID 86 (A): 2.656 0.222 -2.313 -2.256 0.492 2.530 RESID 87 (A): 1.218 -0.194 -1.326 -4.167 -1.520 0.042 RESID 88 (Y): -0.167 -0.390 -3.284 -0.502 -3.496 -0.362 RESID 89 (V): 6.502 -0.069 ----- -2.967 0.522 -0.043 RESID 90 (P): ----- -0.197 ----- -2.269 -1.118 ----- RESID 91 (L): -1.237 -0.187 ----- -2.851 -2.712 0.322 RESID 92 (P): ----- -0.173 -1.094 -2.139 -3.283 ----- RESID 93 (T): -3.381 -0.352 -3.403 -3.308 -3.031 -1.070 RESID 94 (Y): 1.994 -0.656 -2.675 -2.305 -1.101 -0.326 RESID 95 (H): -1.324 -0.103 -3.216 -4.744 -3.225 0.443 RESID 96 (N): -0.080 -0.244 -1.233 -2.482 -1.843 -0.491 RESID 97 (L): 1.816 -0.559 ----- -2.525 -2.840 -0.149 RESID 98 (F): -1.944 -0.042 ----- -0.875 -3.637 -0.127 RESID 99 (P): ----- 0.100 -0.353 -0.974 -2.959 ----- RESID 100 (D): -1.072 -0.400 -1.325 -0.737 -4.741 0.480 RESID 101 (S): 0.239 -0.895 -2.183 -0.202 -3.251 0.328 RESID 102 (M): 3.888 -0.752 -1.603 -2.380 -1.146 -0.082 RESID 103 (T): -7.549 -0.061 -2.005 -4.255 -2.574 -0.490 RESID 104 (A): 0.865 0.143 -3.286 -2.861 -2.948 -1.296 RESID 105 (T): -0.750 0.197 -2.742 -4.028 -0.519 0.354 RESID 106 (Q): 2.713 -0.186 -1.930 -1.598 -2.083 0.228 RESID 107 (L): -0.680 -0.420 -3.187 -2.350 -4.479 -0.278 RESID 108 (L): 0.109 -0.377 -1.454 -2.497 -3.616 -0.018 RESID 109 (V): 0.810 -0.206 ----- -3.594 -1.438 0.198 RESID 110 (P): ----- -0.270 -2.198 -2.861 -3.357 ----- RESID 111 (S): 4.103 -0.382 -2.061 -1.639 -4.311 0.736 RESID 112 (R): -0.049 -0.248 -1.554 -3.181 -3.817 -0.856 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 104 Average Difference: 0.113 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 105 Average Difference: 0.159 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 2.811 ppm Count: 99 Average Difference: 2.617 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 2.739 ppm Count: 111 Average Difference: 2.531 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 2.708 ppm Count: 105 Average Difference: 2.472 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 103 Average Difference: -0.025 +/- 0.593 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 127.729 -2.010 RESID 2 (Q): HA 4.571 4.571 4.687 -0.116 RESID 2 (Q): CA 50.502 50.502 54.191 -3.689 RESID 2 (Q): CB 26.254 26.254 30.533 -4.279 RESID 2 (Q): H 8.471 8.471 8.357 0.114 RESID 3 (P): HA 4.311 4.311 4.438 -0.127 RESID 3 (P): C 173.634 173.634 175.956 -2.322 RESID 3 (P): CA 60.349 60.349 63.012 -2.663 RESID 3 (P): CB 29.678 29.678 31.302 -1.624 RESID 4 (L): N 122.253 122.253 125.420 -3.167 RESID 4 (L): HA 4.133 4.133 4.570 -0.437 RESID 4 (L): C 172.946 172.946 176.157 -3.211 RESID 4 (L): CA 51.900 51.900 54.453 -2.553 RESID 4 (L): CB 39.711 39.711 41.550 -1.839 RESID 4 (L): H 7.912 7.912 7.729 0.183 RESID 5 (A): N 122.619 122.619 125.967 -3.348 RESID 5 (A): HA 2.385 2.385 4.413 -2.028 RESID 5 (A): C 174.164 174.164 177.123 -2.959 RESID 5 (A): CA 49.205 49.205 52.600 -3.395 RESID 5 (A): CB 17.058 17.058 18.221 -1.163 RESID 5 (A): H 7.415 7.415 8.145 -0.730 RESID 6 (T): N 112.768 112.768 115.465 -2.697 RESID 6 (T): HA 4.393 4.393 4.564 -0.171 RESID 6 (T): C 168.908 168.908 175.173 -6.265 RESID 6 (T): CA 56.371 56.371 60.135 -3.764 RESID 6 (T): CB 68.874 68.874 71.304 -2.430 RESID 6 (T): H 6.601 6.601 7.876 -1.275 RESID 7 (Q): N 111.707 111.707 117.013 -5.306 RESID 7 (Q): HA 4.344 4.344 4.389 -0.045 RESID 7 (Q): C 171.068 171.068 174.733 -3.665 RESID 7 (Q): CA 53.795 53.795 56.350 -2.555 RESID 7 (Q): CB 28.252 28.252 28.158 0.094 RESID 7 (Q): H 8.547 8.547 8.671 -0.124 RESID 8 (C): N 118.669 118.669 119.309 -0.640 RESID 8 (C): HA 5.389 5.389 5.366 0.023 RESID 8 (C): C 171.026 171.026 172.815 -1.789 RESID 8 (C): CA 53.652 53.652 57.455 -3.803 RESID 8 (C): CB 29.416 29.416 30.287 -0.871 RESID 8 (C): H 8.558 8.558 7.641 0.917 RESID 9 (F): N 117.117 117.117 122.926 -5.809 RESID 9 (F): HA 5.369 5.369 5.599 -0.230 RESID 9 (F): C 168.313 168.313 172.919 -4.606 RESID 9 (F): CA 53.341 53.341 55.477 -2.136 RESID 9 (F): CB 39.008 39.008 41.526 -2.518 RESID 9 (F): H 9.533 9.533 9.321 0.212 RESID 10 (Q): N 118.344 118.344 115.630 2.714 RESID 10 (Q): HA 5.063 5.063 4.930 0.133 RESID 10 (Q): C 173.280 173.280 173.978 -0.698 RESID 10 (Q): CA 50.242 50.242 54.056 -3.814 RESID 10 (Q): CB 30.263 30.263 32.863 -2.600 RESID 10 (Q): H 9.299 9.299 8.893 0.406 RESID 11 (L): N 128.664 128.664 118.683 9.981 RESID 11 (L): HA 5.474 5.474 4.929 0.545 RESID 11 (L): C 173.987 173.987 177.228 -3.241 RESID 11 (L): CA 50.153 50.153 53.291 -3.138 RESID 11 (L): CB 41.779 41.779 44.957 -3.178 RESID 11 (L): H 9.679 9.679 8.507 1.172 RESID 12 (S): N 115.661 115.661 112.805 2.856 RESID 12 (S): HA 4.877 4.877 4.704 0.173 RESID 12 (S): C 170.086 170.086 173.125 -3.039 RESID 12 (S): CA 54.698 54.698 58.273 -3.575 RESID 12 (S): CB 63.054 63.054 63.530 -0.476 RESID 12 (S): H 8.717 8.717 8.451 0.266 RESID 13 (N): N 114.812 114.812 117.652 -2.840 RESID 13 (N): HA 4.165 4.165 4.642 -0.477 RESID 13 (N): C 171.867 171.867 174.797 -2.930 RESID 13 (N): CA 51.269 51.269 53.235 -1.966 RESID 13 (N): CB 34.988 34.988 40.461 -5.473 RESID 13 (N): H 8.563 8.563 8.136 0.427 RESID 14 (M): N 113.100 113.100 117.694 -4.594 RESID 14 (M): HA 4.258 4.258 3.933 0.325 RESID 14 (M): C 171.935 171.935 175.091 -3.156 RESID 14 (M): CA 53.020 53.020 55.964 -2.944 RESID 14 (M): CB 29.746 29.746 32.975 -3.229 RESID 14 (M): H 8.261 8.261 7.232 1.029 RESID 15 (F): N 108.769 108.769 110.868 -2.099 RESID 15 (F): HA 4.485 4.485 4.816 -0.331 RESID 15 (F): C 170.024 170.024 172.825 -2.801 RESID 15 (F): CA 53.080 53.080 54.876 -1.796 RESID 15 (F): CB 36.300 36.300 40.225 -3.925 RESID 15 (F): H 6.804 6.804 7.097 -0.293 RESID 16 (N): N 117.922 117.922 116.423 1.499 RESID 16 (N): HA 4.932 4.932 5.106 -0.174 RESID 16 (N): CA 47.510 47.510 50.491 -2.981 RESID 16 (N): CB 36.512 36.512 38.934 -2.422 RESID 16 (N): H 8.681 8.681 8.476 0.205 RESID 17 (P): HA 4.102 4.102 4.490 -0.388 RESID 17 (P): C 174.773 174.773 176.598 -1.825 RESID 17 (P): CA 61.933 61.933 64.382 -2.449 RESID 17 (P): CB 29.557 29.557 31.962 -2.405 RESID 18 (Q): N 116.462 116.462 115.333 1.129 RESID 18 (Q): HA 4.146 4.146 4.549 -0.403 RESID 18 (Q): C 174.423 174.423 176.058 -1.635 RESID 18 (Q): CA 54.067 54.067 55.165 -1.098 RESID 18 (Q): CB 26.326 26.326 29.256 -2.930 RESID 18 (Q): H 7.934 7.934 7.827 0.107 RESID 19 (T): N 112.362 112.362 115.193 -2.831 RESID 19 (T): HA 4.176 4.176 4.050 0.126 RESID 19 (T): C 171.908 171.908 174.689 -2.781 RESID 19 (T): CA 59.509 59.509 61.745 -2.236 RESID 19 (T): CB 66.360 66.360 68.588 -2.228 RESID 19 (T): H 7.723 7.723 7.475 0.248 RESID 20 (E): N 120.326 120.326 119.389 0.937 RESID 20 (E): HA 3.658 3.658 3.573 0.085 RESID 20 (E): C 173.311 173.311 176.268 -2.957 RESID 20 (E): CA 53.164 53.164 57.456 -4.292 RESID 20 (E): CB 25.837 25.837 28.719 -2.882 RESID 20 (E): H 7.312 7.312 8.407 -1.095 RESID 21 (E): N 120.796 120.796 118.530 2.266 RESID 21 (E): HA 4.162 4.162 4.372 -0.210 RESID 21 (E): C 173.747 173.747 176.048 -2.301 RESID 21 (E): CA 53.873 53.873 55.834 -1.961 RESID 21 (E): CB 28.445 28.445 29.511 -1.066 RESID 21 (E): H 8.011 8.011 8.079 -0.068 RESID 22 (E): N 121.370 121.370 119.432 1.938 RESID 22 (E): HA 4.393 4.393 4.483 -0.090 RESID 22 (E): C 173.536 173.536 174.828 -1.292 RESID 22 (E): CA 52.982 52.982 55.711 -2.729 RESID 22 (E): CB 28.012 28.012 31.972 -3.960 RESID 22 (E): H 8.039 8.039 7.545 0.493 RESID 23 (V): N 123.340 123.340 119.784 3.556 RESID 23 (V): HA 3.901 3.901 4.423 -0.522 RESID 23 (V): C 175.077 175.077 176.986 -1.909 RESID 23 (V): CA 61.540 61.540 61.954 -0.414 RESID 23 (V): CB 29.361 29.361 33.257 -3.896 RESID 23 (V): H 8.447 8.447 8.164 0.283 RESID 24 (G): N 114.476 114.476 114.437 0.039 RESID 24 (G): C 173.717 173.717 175.905 -2.188 RESID 24 (G): CA 42.667 42.667 45.992 -3.325 RESID 24 (G): H 9.087 9.087 8.686 0.401 RESID 25 (W): N 121.382 121.382 119.274 2.108 RESID 25 (W): HA 4.214 4.214 4.343 -0.129 RESID 25 (W): C 174.056 174.056 175.999 -1.943 RESID 25 (W): CA 56.093 56.093 57.139 -1.046 RESID 25 (W): CB 25.016 25.016 28.583 -3.567 RESID 26 (D): N 118.789 118.789 120.691 -1.902 RESID 26 (D): HA 3.261 3.261 4.054 -0.793 RESID 26 (D): C 174.709 174.709 177.714 -3.005 RESID 26 (D): CA 52.705 52.705 56.801 -4.096 RESID 26 (D): CB 34.503 34.503 39.877 -5.373 RESID 26 (D): H 7.939 7.939 7.822 0.117 RESID 27 (T): N 118.934 118.934 115.406 3.528 RESID 27 (T): HA 3.552 3.552 3.980 -0.428 RESID 27 (T): C 172.390 172.390 176.482 -4.092 RESID 27 (T): CA 63.307 63.307 66.796 -3.489 RESID 27 (T): CB 65.331 65.331 68.551 -3.220 RESID 27 (T): H 7.103 7.103 7.990 -0.887 RESID 28 (E): N 120.484 120.484 120.317 0.167 RESID 28 (E): HA 3.978 3.978 4.326 -0.348 RESID 28 (E): C 175.447 175.447 179.119 -3.672 RESID 28 (E): CA 56.760 56.760 59.194 -2.434 RESID 28 (E): CB 26.418 26.418 29.403 -2.985 RESID 28 (E): H 7.473 7.473 8.418 -0.945 RESID 29 (I): N 116.961 116.961 121.116 -4.155 RESID 29 (I): HA 3.773 3.773 3.842 -0.069 RESID 29 (I): C 174.605 174.605 177.967 -3.362 RESID 29 (I): CA 61.243 61.243 65.075 -3.832 RESID 29 (I): CB 35.267 35.267 37.766 -2.499 RESID 29 (I): H 7.113 7.113 7.489 -0.376 RESID 30 (K): N 118.457 118.457 120.531 -2.074 RESID 30 (K): HA 3.430 3.430 3.822 -0.392 RESID 30 (K): C 174.886 174.886 178.141 -3.255 RESID 30 (K): CA 57.872 57.872 60.117 -2.245 RESID 30 (K): CB 29.680 29.680 32.117 -2.437 RESID 30 (K): H 7.480 7.480 8.223 -0.743 RESID 31 (D): N 118.630 118.630 119.135 -0.505 RESID 31 (D): HA 4.233 4.233 4.325 -0.092 RESID 31 (D): C 175.558 175.558 177.928 -2.370 RESID 31 (D): CA 55.137 55.137 58.014 -2.877 RESID 31 (D): CB 36.829 36.829 40.823 -3.994 RESID 31 (D): H 8.334 8.334 7.905 0.429 RESID 32 (D): N 120.576 120.576 119.330 1.246 RESID 32 (D): HA 4.277 4.277 4.454 -0.177 RESID 32 (D): C 176.966 176.966 178.843 -1.877 RESID 32 (D): CA 54.829 54.829 57.784 -2.955 RESID 32 (D): CB 37.331 37.331 41.048 -3.717 RESID 32 (D): H 8.189 8.189 7.911 0.278 RESID 33 (V): N 121.083 121.083 118.690 2.393 RESID 33 (V): HA 3.444 3.444 3.886 -0.442 RESID 33 (V): C 175.529 175.529 177.767 -2.238 RESID 33 (V): CA 64.511 64.511 65.198 -0.687 RESID 33 (V): CB 28.920 28.920 31.893 -2.973 RESID 33 (V): H 8.069 8.069 7.455 0.614 RESID 34 (I): N 122.145 122.145 122.152 -0.007 RESID 34 (I): HA 3.272 3.272 3.493 -0.221 RESID 34 (I): C 174.723 174.723 177.932 -3.209 RESID 34 (I): CA 63.723 63.723 66.209 -2.486 RESID 34 (I): CB 35.949 35.949 37.487 -1.538 RESID 34 (I): H 8.887 8.887 8.185 0.702 RESID 35 (E): N 117.927 117.927 118.961 -1.034 RESID 35 (E): HA 3.830 3.830 3.928 -0.098 RESID 35 (E): C 176.747 176.747 179.079 -2.332 RESID 35 (E): CA 57.183 57.183 59.991 -2.808 RESID 35 (E): CB 26.969 26.969 29.099 -2.130 RESID 35 (E): H 8.565 8.565 8.259 0.306 RESID 36 (E): N 117.299 117.299 119.896 -2.597 RESID 36 (E): HA 4.012 4.012 3.943 0.069 RESID 36 (E): C 176.604 176.604 178.992 -2.388 RESID 36 (E): CA 56.357 56.357 59.609 -3.252 RESID 36 (E): CB 26.612 26.612 29.513 -2.901 RESID 36 (E): H 7.523 7.523 7.720 -0.197 RESID 37 (C): N 116.308 116.308 117.091 -0.783 RESID 37 (C): HA 4.141 4.141 4.264 -0.123 RESID 37 (C): C 175.888 175.888 177.035 -1.147 RESID 37 (C): CA 61.915 61.915 64.500 -2.585 RESID 37 (C): CB 24.513 24.513 27.192 -2.679 RESID 37 (C): H 8.754 8.754 8.476 0.278 RESID 38 (N): N 121.598 121.598 119.281 2.317 RESID 38 (N): HA 4.452 4.452 4.421 0.031 RESID 38 (N): C 174.340 174.340 176.738 -2.398 RESID 38 (N): CA 52.249 52.249 55.838 -3.589 RESID 38 (N): CB 34.488 34.488 38.042 -3.554 RESID 38 (N): H 8.800 8.800 8.350 0.450 RESID 39 (K): N 119.297 119.297 118.326 0.971 RESID 39 (K): HA 4.002 4.002 3.968 0.034 RESID 39 (K): C 174.388 174.388 178.643 -4.255 RESID 39 (K): CA 55.239 55.239 58.736 -3.497 RESID 39 (K): CB 29.477 29.477 32.385 -2.908 RESID 39 (K): H 7.427 7.427 7.996 -0.569 RESID 40 (H): N 114.421 114.421 114.570 -0.149 RESID 40 (H): HA 4.896 4.896 4.490 0.406 RESID 40 (H): C 171.895 171.895 176.659 -4.764 RESID 40 (H): CA 51.758 51.758 57.706 -5.948 RESID 40 (H): CB 28.775 28.775 30.854 -2.079 RESID 40 (H): H 7.453 7.453 7.588 -0.135 RESID 41 (G): N 106.587 106.587 103.307 3.280 RESID 41 (G): C 171.376 171.376 173.198 -1.822 RESID 41 (G): CA 42.388 42.388 45.410 -3.022 RESID 41 (G): H 7.599 7.599 8.600 -1.001 RESID 42 (G): N 107.066 107.066 107.866 -0.800 RESID 42 (G): C 169.120 169.120 171.523 -2.403 RESID 42 (G): CA 41.518 41.518 44.851 -3.333 RESID 42 (G): H 7.942 7.942 8.062 -0.120 RESID 43 (V): N 114.640 114.640 120.313 -5.673 RESID 43 (V): HA 4.527 4.527 4.916 -0.389 RESID 43 (V): C 169.861 169.861 174.350 -4.489 RESID 43 (V): CA 58.404 58.404 59.176 -0.772 RESID 43 (V): CB 31.692 31.692 34.651 -2.959 RESID 43 (V): H 8.679 8.679 8.600 0.079 RESID 44 (I): N 115.792 115.792 122.006 -6.214 RESID 44 (I): HA 4.918 4.918 4.987 -0.069 RESID 44 (I): C 172.246 172.246 174.222 -1.976 RESID 44 (I): CA 57.770 57.770 60.446 -2.675 RESID 44 (I): CB 37.197 37.197 39.422 -2.225 RESID 44 (I): H 8.587 8.587 8.774 -0.187 RESID 45 (H): N 122.684 122.684 117.984 4.700 RESID 45 (H): HA 4.426 4.426 4.731 -0.305 RESID 45 (H): C 168.452 168.452 172.452 -4.000 RESID 45 (H): CA 55.548 55.548 55.633 -0.085 RESID 45 (H): CB 31.632 31.632 33.707 -2.075 RESID 45 (H): H 7.791 7.791 7.548 0.243 RESID 46 (I): N 123.917 123.917 123.931 -0.014 RESID 46 (I): HA 5.120 5.120 4.417 0.703 RESID 46 (I): C 170.171 170.171 172.916 -2.745 RESID 46 (I): CA 56.063 56.063 59.244 -3.181 RESID 46 (I): CB 39.753 39.753 40.855 -1.102 RESID 46 (I): H 7.391 7.391 7.619 -0.228 RESID 47 (Y): N 125.750 125.750 127.393 -1.643 RESID 47 (Y): HA 4.370 4.370 4.729 -0.359 RESID 47 (Y): C 171.029 171.029 173.248 -2.219 RESID 47 (Y): CA 54.800 54.800 56.350 -1.550 RESID 47 (Y): CB 39.851 39.851 41.918 -2.067 RESID 47 (Y): H 9.055 9.055 8.656 0.399 RESID 48 (V): N 129.720 129.720 128.987 0.733 RESID 48 (V): HA 3.869 3.869 3.940 -0.071 RESID 48 (V): C 170.949 170.949 174.537 -3.588 RESID 48 (V): CA 59.328 59.328 61.099 -1.771 RESID 48 (V): CB 29.022 29.022 31.744 -2.722 RESID 48 (V): H 8.290 8.290 8.298 -0.008 RESID 49 (D): N 125.287 125.287 127.013 -1.726 RESID 49 (D): HA 4.703 4.703 4.310 0.393 RESID 49 (D): C 173.851 173.851 176.349 -2.498 RESID 49 (D): CA 50.349 50.349 54.512 -4.163 RESID 49 (D): CB 38.139 38.139 42.303 -4.164 RESID 49 (D): H 8.274 8.274 7.966 0.308 RESID 50 (K): N 125.099 125.099 122.431 2.668 RESID 50 (K): HA 4.096 4.096 4.225 -0.129 RESID 50 (K): C 173.120 173.120 177.406 -4.286 RESID 50 (K): CA 56.284 56.284 58.189 -1.905 RESID 50 (K): CB 29.763 29.763 32.731 -2.968 RESID 50 (K): H 8.090 8.090 8.509 -0.419 RESID 51 (N): N 114.422 114.422 116.403 -1.981 RESID 51 (N): HA 4.931 4.931 4.739 0.192 RESID 51 (N): C 172.685 172.685 175.786 -3.101 RESID 51 (N): CA 50.744 50.744 54.059 -3.315 RESID 51 (N): CB 37.036 37.036 39.402 -2.366 RESID 51 (N): H 8.272 8.272 8.303 -0.031 RESID 52 (S): N 115.013 115.013 116.073 -1.060 RESID 52 (S): HA 4.410 4.410 4.379 0.031 RESID 52 (S): C 172.628 172.628 173.918 -1.290 RESID 52 (S): CA 55.035 55.035 58.961 -3.926 RESID 52 (S): CB 61.604 61.604 64.805 -3.201 RESID 52 (S): H 7.920 7.920 7.973 -0.053 RESID 53 (A): N 129.163 129.163 127.171 1.992 RESID 53 (A): HA 4.088 4.088 4.495 -0.407 RESID 53 (A): C 175.951 175.951 178.253 -2.302 RESID 53 (A): CA 51.409 51.409 52.572 -1.163 RESID 53 (A): CB 15.878 15.878 20.026 -4.148 RESID 53 (A): H 8.837 8.837 8.401 0.436 RESID 54 (Q): N 113.081 113.081 118.844 -5.763 RESID 54 (Q): HA 4.202 4.202 4.386 -0.184 RESID 54 (Q): C 173.388 173.388 175.521 -2.133 RESID 54 (Q): CA 52.993 52.993 54.289 -1.296 RESID 54 (Q): CB 26.360 26.360 28.864 -2.504 RESID 54 (Q): H 7.836 7.836 7.783 0.053 RESID 55 (G): N 108.967 108.967 107.691 1.276 RESID 55 (G): CA 45.087 45.087 45.204 -0.117 RESID 55 (G): H 7.191 7.191 8.516 -1.325 RESID 56 (N): N 114.505 114.505 118.006 -3.501 RESID 56 (N): HA 5.520 5.520 4.860 0.660 RESID 56 (N): C 172.166 172.166 174.710 -2.544 RESID 56 (N): CA 50.462 50.462 53.727 -3.265 RESID 56 (N): CB 38.400 38.400 39.770 -1.370 RESID 56 (N): H 7.614 7.614 7.590 0.024 RESID 57 (V): N 119.859 119.859 118.265 1.594 RESID 57 (V): HA 4.692 4.692 4.297 0.395 RESID 57 (V): C 170.667 170.667 174.023 -3.356 RESID 57 (V): CA 58.163 58.163 61.322 -3.159 RESID 57 (V): CB 33.663 33.663 36.141 -2.478 RESID 57 (V): H 8.354 8.354 7.780 0.574 RESID 58 (Y): N 128.478 128.478 121.881 6.597 RESID 58 (Y): HA 4.937 4.937 4.752 0.185 RESID 58 (Y): C 170.605 170.605 174.749 -4.144 RESID 58 (Y): CA 55.354 55.354 57.032 -1.678 RESID 58 (Y): CB 37.775 37.775 41.556 -3.781 RESID 58 (Y): H 9.275 9.275 8.699 0.576 RESID 59 (V): N 123.117 123.117 120.716 2.401 RESID 59 (V): HA 4.462 4.462 4.568 -0.106 RESID 59 (V): C 170.875 170.875 173.739 -2.864 RESID 59 (V): CA 58.527 58.527 60.530 -2.003 RESID 59 (V): CB 32.611 32.611 35.935 -3.324 RESID 59 (V): H 8.860 8.860 8.327 0.533 RESID 60 (K): N 123.266 123.266 124.739 -1.473 RESID 60 (K): HA 4.745 4.745 5.155 -0.410 RESID 60 (K): C 173.399 173.399 174.611 -1.212 RESID 60 (K): CA 52.207 52.207 54.431 -2.224 RESID 60 (K): CB 34.244 34.244 36.732 -2.488 RESID 60 (K): H 8.668 8.668 8.125 0.543 RESID 61 (C): N 125.267 125.267 122.659 2.608 RESID 61 (C): HA 4.740 4.740 5.012 -0.272 RESID 61 (C): CA 56.393 56.393 56.018 0.375 RESID 61 (C): CB 27.416 27.416 29.880 -2.463 RESID 61 (C): H 9.207 9.207 9.007 0.200 RESID 62 (P): HA 4.266 4.266 4.431 -0.165 RESID 62 (P): C 171.443 171.443 175.663 -4.220 RESID 62 (P): CA 61.167 61.167 64.127 -2.960 RESID 62 (P): CB 29.450 29.450 32.280 -2.830 RESID 63 (S): N 108.558 108.558 112.669 -4.111 RESID 63 (S): HA 4.606 4.606 4.704 -0.098 RESID 63 (S): C 171.147 171.147 174.453 -3.306 RESID 63 (S): CA 53.259 53.259 56.834 -3.575 RESID 63 (S): CB 63.378 63.378 66.833 -3.455 RESID 63 (S): H 6.990 6.990 7.621 -0.631 RESID 64 (I): N 122.885 122.885 125.656 -2.771 RESID 64 (I): HA 3.462 3.462 3.905 -0.443 RESID 64 (I): C 174.204 174.204 177.669 -3.465 RESID 64 (I): CA 62.955 62.955 64.991 -2.036 RESID 64 (I): CB 35.297 35.297 37.982 -2.685 RESID 64 (I): H 8.786 8.786 8.877 -0.091 RESID 65 (A): N 120.653 120.653 121.844 -1.191 RESID 65 (A): HA 3.890 3.890 3.983 -0.093 RESID 65 (A): C 177.926 177.926 179.282 -1.356 RESID 65 (A): CA 52.772 52.772 55.361 -2.589 RESID 65 (A): CB 15.552 15.552 17.719 -2.167 RESID 65 (A): H 8.287 8.287 8.384 -0.097 RESID 66 (A): N 119.802 119.802 121.745 -1.943 RESID 66 (A): HA 4.344 4.344 3.913 0.431 RESID 66 (A): C 176.063 176.063 179.240 -3.177 RESID 66 (A): CA 52.108 52.108 54.769 -2.661 RESID 66 (A): CB 16.106 16.106 17.872 -1.766 RESID 66 (A): H 7.952 7.952 8.012 -0.060 RESID 67 (A): N 121.626 121.626 121.693 -0.067 RESID 67 (A): HA 4.398 4.398 3.771 0.627 RESID 67 (A): C 175.824 175.824 179.541 -3.717 RESID 67 (A): CA 53.135 53.135 54.659 -1.524 RESID 67 (A): CB 17.020 17.020 18.213 -1.193 RESID 67 (A): H 7.332 7.332 7.544 -0.212 RESID 68 (I): N 117.793 117.793 119.651 -1.858 RESID 68 (I): HA 4.185 4.185 3.678 0.507 RESID 68 (I): C 176.163 176.163 178.050 -1.887 RESID 68 (I): CA 61.323 61.323 65.267 -3.944 RESID 68 (I): CB 36.657 36.657 37.948 -1.291 RESID 68 (I): H 8.655 8.655 8.405 0.250 RESID 69 (A): N 119.051 119.051 120.787 -1.736 RESID 69 (A): HA 3.836 3.836 3.904 -0.068 RESID 69 (A): C 177.325 177.325 179.245 -1.920 RESID 69 (A): CA 51.781 51.781 54.782 -3.001 RESID 69 (A): CB 15.767 15.767 17.907 -2.140 RESID 69 (A): H 7.377 7.377 7.624 -0.247 RESID 70 (A): N 121.378 121.378 121.596 -0.218 RESID 70 (A): HA 3.544 3.544 4.047 -0.503 RESID 70 (A): C 176.012 176.012 178.900 -2.888 RESID 70 (A): CA 52.966 52.966 54.588 -1.622 RESID 70 (A): CB 16.740 16.740 18.395 -1.655 RESID 70 (A): H 7.798 7.798 7.983 -0.185 RESID 71 (V): N 119.944 119.944 117.613 2.331 RESID 71 (V): HA 2.524 2.524 3.215 -0.691 RESID 71 (V): C 175.408 175.408 177.749 -2.341 RESID 71 (V): CA 64.993 64.993 66.695 -1.702 RESID 71 (V): CB 28.184 28.184 31.491 -3.307 RESID 71 (V): H 8.662 8.662 7.518 1.144 RESID 72 (N): N 114.981 114.981 117.920 -2.939 RESID 72 (N): HA 4.244 4.244 4.526 -0.282 RESID 72 (N): C 174.490 174.490 177.030 -2.540 RESID 72 (N): CA 52.776 52.776 55.442 -2.666 RESID 72 (N): CB 35.394 35.394 38.136 -2.742 RESID 72 (N): H 8.061 8.061 8.312 -0.251 RESID 73 (A): N 120.308 120.308 119.685 0.623 RESID 73 (A): HA 4.162 4.162 4.236 -0.074 RESID 73 (A): C 176.245 176.245 177.966 -1.721 RESID 73 (A): CA 51.058 51.058 53.968 -2.910 RESID 73 (A): CB 17.457 17.457 19.243 -1.786 RESID 73 (A): H 7.230 7.230 8.136 -0.906 RESID 74 (L): N 118.156 118.156 117.781 0.375 RESID 74 (L): HA 4.021 4.021 4.409 -0.388 RESID 74 (L): C 173.863 173.863 176.125 -2.262 RESID 74 (L): CA 53.853 53.853 55.964 -2.111 RESID 74 (L): CB 41.552 41.552 43.630 -2.078 RESID 74 (L): H 7.856 7.856 7.880 -0.024 RESID 75 (H): N 117.126 117.126 119.362 -2.236 RESID 75 (H): HA 3.830 3.830 4.311 -0.481 RESID 75 (H): C 174.851 174.851 176.489 -1.638 RESID 75 (H): CA 56.621 56.621 58.319 -1.698 RESID 75 (H): CB 28.299 28.299 30.134 -1.835 RESID 75 (H): H 8.434 8.434 8.379 0.055 RESID 76 (G): N 116.761 116.761 116.360 0.401 RESID 76 (G): CA 42.221 42.221 45.448 -3.227 RESID 76 (G): H 8.418 8.418 8.733 -0.315 RESID 77 (R): N 120.430 120.430 117.745 2.685 RESID 77 (R): HA 4.248 4.248 4.661 -0.413 RESID 77 (R): C 173.536 173.536 174.353 -0.817 RESID 77 (R): CA 53.029 53.029 54.202 -1.173 RESID 77 (R): CB 29.058 29.058 33.132 -4.074 RESID 77 (R): H 7.385 7.385 7.654 -0.269 RESID 78 (W): N 122.989 122.989 119.122 3.867 RESID 78 (W): HA 4.941 4.941 5.235 -0.294 RESID 78 (W): C 173.888 173.888 176.398 -2.510 RESID 78 (W): CA 54.234 54.234 56.331 -2.097 RESID 78 (W): CB 26.923 26.923 30.875 -3.952 RESID 78 (W): H 8.463 8.463 8.352 0.111 RESID 79 (F): N 126.899 126.899 124.880 2.019 RESID 79 (F): HA 4.637 4.637 4.489 0.148 RESID 79 (F): C 171.696 171.696 176.809 -5.113 RESID 79 (F): CA 54.624 54.624 58.409 -3.785 RESID 79 (F): CB 39.577 39.577 40.942 -1.365 RESID 79 (F): H 9.500 9.500 9.130 0.370 RESID 80 (A): N 130.285 130.285 124.172 6.113 RESID 80 (A): HA 3.705 3.705 4.185 -0.480 RESID 80 (A): C 174.560 174.560 176.685 -2.125 RESID 80 (A): CA 49.993 49.993 52.485 -2.492 RESID 80 (A): CB 14.479 14.479 16.814 -2.335 RESID 80 (A): H 8.840 8.840 8.160 0.680 RESID 81 (G): N 102.771 102.771 108.482 -5.711 RESID 81 (G): C 171.087 171.087 173.662 -2.575 RESID 81 (G): CA 42.891 42.891 45.037 -2.146 RESID 81 (G): H 8.268 8.268 8.517 -0.249 RESID 82 (K): N 120.307 120.307 117.549 2.758 RESID 82 (K): HA 4.469 4.469 4.762 -0.293 RESID 82 (K): C 170.688 170.688 174.592 -3.904 RESID 82 (K): CA 52.029 52.029 54.485 -2.456 RESID 82 (K): CB 32.776 32.776 34.564 -1.788 RESID 82 (K): H 7.791 7.791 7.878 -0.087 RESID 83 (M): N 121.212 121.212 120.021 1.191 RESID 83 (M): HA 3.871 3.871 3.954 -0.083 RESID 83 (M): C 173.474 173.474 175.162 -1.688 RESID 83 (M): CA 51.968 51.968 55.865 -3.897 RESID 83 (M): CB 30.275 30.275 33.209 -2.934 RESID 83 (M): H 7.953 7.953 8.448 -0.495 RESID 84 (I): N 128.512 128.512 120.143 8.369 RESID 84 (I): HA 4.230 4.230 4.379 -0.149 RESID 84 (I): C 173.459 173.459 174.391 -0.932 RESID 84 (I): CA 58.832 58.832 58.931 -0.099 RESID 84 (I): CB 36.088 36.088 40.567 -4.479 RESID 84 (I): H 8.683 8.683 8.327 0.356 RESID 85 (T): N 115.456 115.456 117.341 -1.885 RESID 85 (T): HA 4.825 4.825 3.855 0.970 RESID 85 (T): CA 56.520 56.520 60.025 -3.505 RESID 85 (T): CB 68.803 68.803 69.354 -0.551 RESID 85 (T): H 7.318 7.318 8.098 -0.780 RESID 86 (A): N 128.004 128.004 128.431 -0.427 RESID 86 (A): HA 5.542 5.542 4.989 0.553 RESID 86 (A): C 173.070 173.070 176.167 -3.097 RESID 86 (A): CA 47.491 47.491 51.177 -3.686 RESID 86 (A): CB 22.241 22.241 20.494 1.747 RESID 86 (A): H 10.712 10.712 8.027 2.685 RESID 87 (A): N 122.902 122.902 119.639 3.263 RESID 87 (A): HA 4.499 4.499 4.823 -0.324 RESID 87 (A): C 173.781 173.781 175.310 -1.529 RESID 87 (A): CA 47.989 47.989 51.575 -3.586 RESID 87 (A): CB 19.981 19.981 21.699 -1.718 RESID 87 (A): H 8.413 8.413 8.246 0.167 RESID 88 (Y): N 120.267 120.267 120.962 -0.695 RESID 88 (Y): HA 4.723 4.723 4.920 -0.197 RESID 88 (Y): C 173.615 173.615 176.613 -2.998 RESID 88 (Y): CA 57.556 57.556 57.389 0.167 RESID 88 (Y): CB 36.474 36.474 39.494 -3.020 RESID 88 (Y): H 8.311 8.311 8.768 -0.457 RESID 89 (V): N 123.298 123.298 122.574 0.724 RESID 89 (V): HA 4.696 4.696 4.627 0.069 RESID 89 (V): CA 55.899 55.899 59.669 -3.770 RESID 89 (V): CB 33.445 33.445 33.584 -0.139 RESID 89 (V): H 8.420 8.420 9.161 -0.741 RESID 90 (P): HA 4.450 4.450 4.692 -0.242 RESID 90 (P): CA 60.310 60.310 62.998 -2.688 RESID 90 (P): CB 30.489 30.489 31.965 -1.476 RESID 91 (L): N 126.649 126.649 127.391 -0.742 RESID 91 (L): HA 3.975 3.975 4.319 -0.344 RESID 91 (L): CA 56.691 56.691 59.378 -2.687 RESID 91 (L): CB 37.139 37.139 39.980 -2.841 RESID 91 (L): H 8.997 8.997 8.777 0.220 RESID 92 (P): HA 4.211 4.211 4.381 -0.170 RESID 92 (P): C 177.175 177.175 177.392 -0.217 RESID 92 (P): CA 63.104 63.104 65.126 -2.022 RESID 92 (P): CB 27.973 27.973 31.191 -3.218 RESID 93 (T): N 112.839 112.839 112.632 0.207 RESID 93 (T): HA 3.827 3.827 4.482 -0.655 RESID 93 (T): C 172.669 172.669 175.208 -2.539 RESID 93 (T): CA 63.096 63.096 63.541 -0.445 RESID 93 (T): CB 65.968 65.968 70.123 -4.155 RESID 93 (T): H 6.528 6.528 8.017 -1.489 RESID 94 (Y): N 125.195 125.195 124.938 0.257 RESID 94 (Y): HA 3.515 3.515 4.079 -0.564 RESID 94 (Y): C 174.953 174.953 176.564 -1.611 RESID 94 (Y): CA 60.012 60.012 62.599 -2.587 RESID 94 (Y): CB 37.588 37.588 38.627 -1.039 RESID 94 (Y): H 8.263 8.263 8.729 -0.466 RESID 95 (H): N 114.994 114.994 116.364 -1.370 RESID 95 (H): HA 4.187 4.187 4.336 -0.149 RESID 95 (H): C 173.780 173.780 177.082 -3.302 RESID 95 (H): CA 53.471 53.471 59.900 -6.429 RESID 95 (H): CB 26.528 26.528 29.679 -3.151 RESID 95 (H): H 8.529 8.529 8.042 0.487 RESID 96 (N): N 116.599 116.599 116.049 0.550 RESID 96 (N): HA 4.315 4.315 4.503 -0.188 RESID 96 (N): C 175.849 175.849 176.420 -0.571 RESID 96 (N): CA 52.814 52.814 55.183 -2.369 RESID 96 (N): CB 36.453 36.453 38.451 -1.998 RESID 96 (N): H 7.343 7.343 7.618 -0.275 RESID 97 (L): N 119.316 119.316 118.751 0.565 RESID 97 (L): HA 3.406 3.406 3.752 -0.346 RESID 97 (L): CA 54.399 54.399 56.936 -2.537 RESID 97 (L): CB 39.614 39.614 42.040 -2.426 RESID 97 (L): H 7.299 7.299 7.220 0.079 RESID 98 (F): N 113.688 113.688 114.090 -0.402 RESID 98 (F): HA 4.696 4.696 4.718 -0.022 RESID 98 (F): CA 54.399 54.399 54.733 -0.334 RESID 98 (F): CB 35.380 35.380 38.266 -2.886 RESID 98 (F): H 7.795 7.795 7.740 0.055 RESID 99 (P): HA 4.430 4.430 4.381 0.049 RESID 99 (P): C 176.469 176.469 176.295 0.174 RESID 99 (P): CA 63.174 63.174 63.900 -0.726 RESID 99 (P): CB 28.822 28.822 31.898 -3.075 RESID 100 (D): N 115.482 115.482 117.582 -2.100 RESID 100 (D): HA 4.306 4.306 4.513 -0.206 RESID 100 (D): C 174.886 174.886 176.787 -1.901 RESID 100 (D): CA 53.064 53.064 54.969 -1.905 RESID 100 (D): CB 36.736 36.736 41.171 -4.435 RESID 100 (D): H 8.897 8.897 8.256 0.641 RESID 101 (S): N 114.743 114.743 116.164 -1.421 RESID 101 (S): HA 3.876 3.876 4.274 -0.398 RESID 101 (S): C 173.539 173.539 176.546 -3.007 RESID 101 (S): CA 58.183 58.183 60.703 -2.520 RESID 101 (S): CB 61.403 61.403 62.220 -0.817 RESID 101 (S): H 8.057 8.057 8.448 -0.391 RESID 102 (M): N 122.103 122.103 120.555 1.548 RESID 102 (M): HA 3.340 3.340 4.350 -1.010 RESID 102 (M): C 174.488 174.488 177.351 -2.863 RESID 102 (M): CA 56.606 56.606 58.804 -2.198 RESID 102 (M): CB 31.312 31.312 31.912 -0.600 RESID 102 (M): H 7.319 7.319 7.706 -0.387 RESID 103 (T): N 104.780 104.780 112.091 -7.311 RESID 103 (T): HA 4.318 4.318 4.298 0.020 RESID 103 (T): C 171.121 171.121 175.056 -3.935 RESID 103 (T): CA 57.203 57.203 62.123 -4.920 RESID 103 (T): CB 65.753 65.753 68.433 -2.680 RESID 103 (T): H 7.216 7.216 7.834 -0.618 RESID 104 (A): N 125.795 125.795 126.183 -0.388 RESID 104 (A): HA 4.347 4.347 4.201 0.146 RESID 104 (A): C 174.370 174.370 177.898 -3.528 RESID 104 (A): CA 50.244 50.244 53.002 -2.758 RESID 104 (A): CB 16.077 16.077 18.502 -2.425 RESID 104 (A): H 6.605 6.605 7.784 -1.179 RESID 105 (T): N 111.482 111.482 116.529 -5.047 RESID 105 (T): HA 4.390 4.390 4.131 0.259 RESID 105 (T): C 171.563 171.563 174.228 -2.665 RESID 105 (T): CA 58.977 58.977 63.323 -4.346 RESID 105 (T): CB 68.537 68.537 68.872 -0.335 RESID 105 (T): H 8.698 8.698 8.476 0.222 RESID 106 (Q): N 123.003 123.003 119.635 3.368 RESID 106 (Q): HA 4.294 4.294 4.508 -0.214 RESID 106 (Q): C 172.973 172.973 174.885 -1.912 RESID 106 (Q): CA 52.710 52.710 53.851 -1.141 RESID 106 (Q): CB 27.282 27.282 29.456 -2.174 RESID 106 (Q): H 7.944 7.944 7.705 0.239 RESID 107 (L): N 124.765 124.765 126.236 -1.471 RESID 107 (L): HA 4.328 4.328 4.587 -0.259 RESID 107 (L): C 174.110 174.110 177.429 -3.319 RESID 107 (L): CA 52.798 52.798 55.339 -2.541 RESID 107 (L): CB 37.829 37.829 41.836 -4.007 RESID 107 (L): H 8.390 8.390 8.707 -0.317 RESID 108 (L): N 122.332 122.332 125.243 -2.911 RESID 108 (L): HA 4.259 4.259 4.520 -0.261 RESID 108 (L): C 173.870 173.870 175.428 -1.558 RESID 108 (L): CA 52.092 52.092 55.236 -3.144 RESID 108 (L): CB 39.253 39.253 42.429 -3.176 RESID 108 (L): H 8.480 8.480 8.582 -0.102 RESID 109 (V): N 115.421 115.421 114.201 1.220 RESID 109 (V): HA 4.444 4.444 4.586 -0.142 RESID 109 (V): CA 55.640 55.640 58.532 -2.892 RESID 109 (V): CB 31.153 31.153 33.396 -2.243 RESID 109 (V): H 8.007 8.007 8.121 -0.114 RESID 110 (P): HA 4.361 4.361 4.643 -0.282 RESID 110 (P): C 173.778 173.778 175.492 -1.714 RESID 110 (P): CA 59.737 59.737 62.496 -2.759 RESID 110 (P): CB 29.710 29.710 33.065 -3.355 RESID 111 (S): N 120.434 120.434 114.582 5.852 RESID 111 (S): HA 4.139 4.139 4.529 -0.390 RESID 111 (S): C 172.475 172.475 174.284 -1.809 RESID 111 (S): CA 57.674 57.674 58.666 -0.992 RESID 111 (S): CB 60.580 60.580 65.322 -4.742 RESID 111 (S): H 9.945 9.945 9.116 0.829 RESID 112 (R): N 121.013 121.013 121.859 -0.846 RESID 112 (R): HA 4.253 4.253 4.561 -0.308 RESID 112 (R): C 172.216 172.216 173.989 -1.773 RESID 112 (R): CA 53.071 53.071 56.084 -3.013 RESID 112 (R): CB 27.963 27.963 32.698 -4.735 RESID 112 (R): H 7.861 7.861 8.362 -0.501 N HA C CA CB H RESID 3 (P): ----- -0.127 -2.322 -2.663 -1.624 ----- RESID 4 (L): -3.167 -0.437 -3.211 -2.553 -1.839 0.183 RESID 5 (A): -3.348 -2.028 -2.959 -3.395 -1.163 -0.730 RESID 6 (T): -2.697 -0.171 -6.265 -3.764 -2.430 -1.275 RESID 7 (Q): -5.306 -0.045 -3.665 -2.555 0.094 -0.124 RESID 8 (C): -0.640 0.023 -1.789 -3.803 -0.871 0.917 RESID 9 (F): -5.809 -0.230 -4.606 -2.136 -2.518 0.212 RESID 10 (Q): 2.714 0.133 -0.698 -3.814 -2.600 0.406 RESID 11 (L): 9.981 0.545 -3.241 -3.138 -3.178 1.172 RESID 12 (S): 2.856 0.173 -3.039 -3.575 -0.476 0.266 RESID 13 (N): -2.840 -0.477 -2.930 -1.966 -5.473 0.427 RESID 14 (M): -4.594 0.325 -3.156 -2.944 -3.229 1.029 RESID 15 (F): -2.099 -0.331 -2.801 -1.796 -3.925 -0.293 RESID 16 (N): 1.499 -0.174 ----- -2.981 -2.422 0.205 RESID 17 (P): ----- -0.388 -1.825 -2.449 -2.405 ----- RESID 18 (Q): 1.129 -0.403 -1.635 -1.098 -2.930 0.107 RESID 19 (T): -2.831 0.126 -2.781 -2.236 -2.228 0.248 RESID 20 (E): 0.937 0.085 -2.957 -4.292 -2.882 -1.095 RESID 21 (E): 2.266 -0.210 -2.301 -1.961 -1.066 -0.068 RESID 22 (E): 1.938 -0.090 -1.292 -2.729 -3.960 0.493 RESID 23 (V): 3.556 -0.522 -1.909 -0.414 -3.896 0.283 RESID 24 (G): 0.039 ----- -2.188 -3.325 ----- 0.401 RESID 25 (W): 2.108 -0.129 -1.943 -1.046 -3.567 ----- RESID 26 (D): -1.902 -0.793 -3.005 -4.096 -5.373 0.117 RESID 27 (T): 3.528 -0.428 -4.092 -3.489 -3.220 -0.887 RESID 28 (E): 0.167 -0.348 -3.672 -2.434 -2.985 -0.945 RESID 29 (I): -4.155 -0.069 -3.362 -3.832 -2.499 -0.376 RESID 30 (K): -2.074 -0.392 -3.255 -2.245 -2.437 -0.743 RESID 31 (D): -0.505 -0.092 -2.370 -2.877 -3.994 0.429 RESID 32 (D): 1.246 -0.177 -1.877 -2.955 -3.717 0.278 RESID 33 (V): 2.393 -0.442 -2.238 -0.687 -2.973 0.614 RESID 34 (I): -0.007 -0.221 -3.209 -2.486 -1.538 0.702 RESID 35 (E): -1.034 -0.098 -2.332 -2.808 -2.130 0.306 RESID 36 (E): -2.597 0.069 -2.388 -3.252 -2.901 -0.197 RESID 37 (C): -0.783 -0.123 -1.147 -2.585 -2.679 0.278 RESID 38 (N): 2.317 0.031 -2.398 -3.589 -3.554 0.450 RESID 39 (K): 0.971 0.034 -4.255 -3.497 -2.908 -0.569 RESID 40 (H): -0.149 0.406 -4.764 -5.948 -2.079 -0.135 RESID 41 (G): 3.280 ----- -1.822 -3.022 ----- -1.001 RESID 42 (G): -0.800 ----- -2.403 -3.333 ----- -0.120 RESID 43 (V): -5.673 -0.389 -4.489 -0.772 -2.959 0.079 RESID 44 (I): -6.214 -0.069 -1.976 -2.675 -2.225 -0.187 RESID 45 (H): 4.700 -0.305 -4.000 -0.085 -2.075 0.243 RESID 46 (I): -0.014 0.703 -2.745 -3.181 -1.102 -0.228 RESID 47 (Y): -1.643 -0.359 -2.219 -1.550 -2.067 0.399 RESID 48 (V): 0.733 -0.071 -3.588 -1.771 -2.722 -0.008 RESID 49 (D): -1.726 0.393 -2.498 -4.163 -4.164 0.308 RESID 50 (K): 2.668 -0.129 -4.286 -1.905 -2.968 -0.419 RESID 51 (N): -1.981 0.192 -3.101 -3.315 -2.366 -0.031 RESID 52 (S): -1.060 0.031 -1.290 -3.926 -3.201 -0.053 RESID 53 (A): 1.992 -0.407 -2.302 -1.163 -4.148 0.436 RESID 54 (Q): -5.763 -0.184 -2.133 -1.296 -2.504 0.053 RESID 55 (G): 1.276 ----- ----- -0.117 ----- -1.325 RESID 56 (N): -3.501 0.660 -2.544 -3.265 -1.370 0.024 RESID 57 (V): 1.594 0.395 -3.356 -3.159 -2.478 0.574 RESID 58 (Y): 6.597 0.185 -4.144 -1.678 -3.781 0.576 RESID 59 (V): 2.401 -0.106 -2.864 -2.003 -3.324 0.533 RESID 60 (K): -1.473 -0.410 -1.212 -2.224 -2.488 0.543 RESID 61 (C): 2.608 -0.272 ----- 0.375 -2.463 0.200 RESID 62 (P): ----- -0.165 -4.220 -2.960 -2.830 ----- RESID 63 (S): -4.111 -0.098 -3.306 -3.575 -3.455 -0.631 RESID 64 (I): -2.771 -0.443 -3.465 -2.036 -2.685 -0.091 RESID 65 (A): -1.191 -0.093 -1.356 -2.589 -2.167 -0.097 RESID 66 (A): -1.943 0.431 -3.177 -2.661 -1.766 -0.060 RESID 67 (A): -0.067 0.627 -3.717 -1.524 -1.193 -0.212 RESID 68 (I): -1.858 0.507 -1.887 -3.944 -1.291 0.250 RESID 69 (A): -1.736 -0.068 -1.920 -3.001 -2.140 -0.247 RESID 70 (A): -0.218 -0.503 -2.888 -1.622 -1.655 -0.185 RESID 71 (V): 2.331 -0.691 -2.341 -1.702 -3.307 1.144 RESID 72 (N): -2.939 -0.282 -2.540 -2.666 -2.742 -0.251 RESID 73 (A): 0.623 -0.074 -1.721 -2.910 -1.786 -0.906 RESID 74 (L): 0.375 -0.388 -2.262 -2.111 -2.078 -0.024 RESID 75 (H): -2.236 -0.481 -1.638 -1.698 -1.835 0.055 RESID 76 (G): 0.401 ----- ----- -3.227 ----- -0.315 RESID 77 (R): 2.685 -0.413 -0.817 -1.173 -4.074 -0.269 RESID 78 (W): 3.867 -0.294 -2.510 -2.097 -3.952 0.111 RESID 79 (F): 2.019 0.148 -5.113 -3.785 -1.365 0.370 RESID 80 (A): 6.113 -0.480 -2.125 -2.492 -2.335 0.680 RESID 81 (G): -5.711 ----- -2.575 -2.146 ----- -0.249 RESID 82 (K): 2.758 -0.293 -3.904 -2.456 -1.788 -0.087 RESID 83 (M): 1.191 -0.083 -1.688 -3.897 -2.934 -0.495 RESID 84 (I): 8.369 -0.149 -0.932 -0.099 -4.479 0.356 RESID 85 (T): -1.885 0.970 ----- -3.505 -0.551 -0.780 RESID 86 (A): -0.427 0.553 -3.097 -3.686 1.747 2.685 RESID 87 (A): 3.263 -0.324 -1.529 -3.586 -1.718 0.167 RESID 88 (Y): -0.695 -0.197 -2.998 0.167 -3.020 -0.457 RESID 89 (V): 0.724 0.069 ----- -3.770 -0.139 -0.741 RESID 90 (P): ----- -0.242 ----- -2.688 -1.476 ----- RESID 91 (L): -0.742 -0.344 ----- -2.687 -2.841 0.220 RESID 92 (P): ----- -0.170 -0.217 -2.022 -3.218 ----- RESID 93 (T): 0.207 -0.655 -2.539 -0.445 -4.155 -1.489 RESID 94 (Y): 0.257 -0.564 -1.611 -2.587 -1.039 -0.466 RESID 95 (H): -1.370 -0.149 -3.302 -6.429 -3.151 0.487 RESID 96 (N): 0.550 -0.188 -0.571 -2.369 -1.998 -0.275 RESID 97 (L): 0.565 -0.346 ----- -2.537 -2.426 0.079 RESID 98 (F): -0.402 -0.022 ----- -0.334 -2.886 0.055 RESID 99 (P): ----- 0.049 0.174 -0.726 -3.075 ----- RESID 100 (D): -2.100 -0.206 -1.901 -1.905 -4.435 0.641 RESID 101 (S): -1.421 -0.398 -3.007 -2.520 -0.817 -0.391 RESID 102 (M): 1.548 -1.010 -2.863 -2.198 -0.600 -0.387 RESID 103 (T): -7.311 0.020 -3.935 -4.920 -2.680 -0.618 RESID 104 (A): -0.388 0.146 -3.528 -2.758 -2.425 -1.179 RESID 105 (T): -5.047 0.259 -2.665 -4.346 -0.335 0.222 RESID 106 (Q): 3.368 -0.214 -1.912 -1.141 -2.174 0.239 RESID 107 (L): -1.471 -0.259 -3.319 -2.541 -4.007 -0.317 RESID 108 (L): -2.911 -0.261 -1.558 -3.144 -3.176 -0.102 RESID 109 (V): 1.220 -0.142 ----- -2.892 -2.243 -0.114 RESID 110 (P): ----- -0.282 -1.714 -2.759 -3.355 ----- RESID 111 (S): 5.852 -0.390 -1.809 -0.992 -4.742 0.829 RESID 112 (R): -0.846 -0.308 -1.773 -3.013 -4.735 -0.501 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 104 Average Difference: 0.139 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 105 Average Difference: 0.144 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 2.826 ppm Count: 99 Average Difference: 2.612 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 2.822 ppm Count: 111 Average Difference: 2.559 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 2.833 ppm Count: 105 Average Difference: 2.569 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 103 Average Difference: 0.005 +/- 0.594 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 125.717 0.002 RESID 2 (Q): HA 4.571 4.571 4.763 -0.192 RESID 2 (Q): CA 50.502 50.502 54.081 -3.579 RESID 2 (Q): CB 26.254 26.254 31.591 -5.337 RESID 2 (Q): H 8.471 8.471 8.321 0.150 RESID 3 (P): HA 4.311 4.311 4.376 -0.065 RESID 3 (P): C 173.634 173.634 175.744 -2.110 RESID 3 (P): CA 60.349 60.349 63.123 -2.774 RESID 3 (P): CB 29.678 29.678 31.123 -1.445 RESID 4 (L): N 122.253 122.253 126.395 -4.142 RESID 4 (L): HA 4.133 4.133 4.419 -0.286 RESID 4 (L): C 172.946 172.946 175.656 -2.710 RESID 4 (L): CA 51.900 51.900 54.013 -2.113 RESID 4 (L): CB 39.711 39.711 41.670 -1.959 RESID 4 (L): H 7.912 7.912 7.706 0.206 RESID 5 (A): N 122.619 122.619 128.533 -5.914 RESID 5 (A): HA 2.385 2.385 3.951 -1.566 RESID 5 (A): C 174.164 174.164 176.881 -2.717 RESID 5 (A): CA 49.205 49.205 52.139 -2.934 RESID 5 (A): CB 17.058 17.058 18.143 -1.085 RESID 5 (A): H 7.415 7.415 8.410 -0.995 RESID 6 (T): N 112.768 112.768 116.694 -3.926 RESID 6 (T): HA 4.393 4.393 4.504 -0.111 RESID 6 (T): C 168.908 168.908 174.507 -5.599 RESID 6 (T): CA 56.371 56.371 60.064 -3.693 RESID 6 (T): CB 68.874 68.874 71.317 -2.443 RESID 6 (T): H 6.601 6.601 7.836 -1.235 RESID 7 (Q): N 111.707 111.707 117.441 -5.734 RESID 7 (Q): HA 4.344 4.344 4.354 -0.010 RESID 7 (Q): C 171.068 171.068 174.440 -3.372 RESID 7 (Q): CA 53.795 53.795 56.782 -2.987 RESID 7 (Q): CB 28.252 28.252 27.323 0.929 RESID 7 (Q): H 8.547 8.547 8.901 -0.354 RESID 8 (C): N 118.669 118.669 116.553 2.116 RESID 8 (C): HA 5.389 5.389 5.232 0.157 RESID 8 (C): C 171.026 171.026 173.340 -2.314 RESID 8 (C): CA 53.652 53.652 56.964 -3.312 RESID 8 (C): CB 29.416 29.416 31.725 -2.309 RESID 8 (C): H 8.558 8.558 7.419 1.139 RESID 9 (F): N 117.117 117.117 116.664 0.453 RESID 9 (F): HA 5.369 5.369 5.036 0.333 RESID 9 (F): C 168.313 168.313 172.529 -4.216 RESID 9 (F): CA 53.341 53.341 56.170 -2.829 RESID 9 (F): CB 39.008 39.008 41.548 -2.540 RESID 9 (F): H 9.533 9.533 8.669 0.864 RESID 10 (Q): N 118.344 118.344 117.267 1.077 RESID 10 (Q): HA 5.063 5.063 4.883 0.180 RESID 10 (Q): C 173.280 173.280 174.662 -1.382 RESID 10 (Q): CA 50.242 50.242 54.068 -3.826 RESID 10 (Q): CB 30.263 30.263 31.267 -1.004 RESID 10 (Q): H 9.299 9.299 8.998 0.301 RESID 11 (L): N 128.664 128.664 124.803 3.861 RESID 11 (L): HA 5.474 5.474 4.932 0.542 RESID 11 (L): C 173.987 173.987 177.730 -3.743 RESID 11 (L): CA 50.153 50.153 54.285 -4.132 RESID 11 (L): CB 41.779 41.779 42.922 -1.143 RESID 11 (L): H 9.679 9.679 7.996 1.683 RESID 12 (S): N 115.661 115.661 114.509 1.152 RESID 12 (S): HA 4.877 4.877 4.738 0.139 RESID 12 (S): C 170.086 170.086 173.257 -3.171 RESID 12 (S): CA 54.698 54.698 58.085 -3.387 RESID 12 (S): CB 63.054 63.054 63.078 -0.024 RESID 12 (S): H 8.717 8.717 8.300 0.417 RESID 13 (N): N 114.812 114.812 118.520 -3.708 RESID 13 (N): HA 4.165 4.165 4.689 -0.524 RESID 13 (N): C 171.867 171.867 174.302 -2.435 RESID 13 (N): CA 51.269 51.269 53.873 -2.604 RESID 13 (N): CB 34.988 34.988 39.981 -4.993 RESID 13 (N): H 8.563 8.563 8.542 0.021 RESID 14 (M): N 113.100 113.100 118.817 -5.717 RESID 14 (M): HA 4.258 4.258 3.701 0.557 RESID 14 (M): C 171.935 171.935 174.703 -2.768 RESID 14 (M): CA 53.020 53.020 56.279 -3.259 RESID 14 (M): CB 29.746 29.746 32.592 -2.846 RESID 14 (M): H 8.261 8.261 7.855 0.406 RESID 15 (F): N 108.769 108.769 109.400 -0.631 RESID 15 (F): HA 4.485 4.485 4.745 -0.260 RESID 15 (F): C 170.024 170.024 173.463 -3.439 RESID 15 (F): CA 53.080 53.080 55.568 -2.487 RESID 15 (F): CB 36.300 36.300 39.986 -3.686 RESID 15 (F): H 6.804 6.804 6.868 -0.064 RESID 16 (N): N 117.922 117.922 117.221 0.701 RESID 16 (N): HA 4.932 4.932 5.246 -0.314 RESID 16 (N): CA 47.510 47.510 50.636 -3.126 RESID 16 (N): CB 36.512 36.512 40.649 -4.137 RESID 16 (N): H 8.681 8.681 8.660 0.021 RESID 17 (P): HA 4.102 4.102 4.712 -0.610 RESID 17 (P): C 174.773 174.773 176.312 -1.539 RESID 17 (P): CA 61.933 61.933 64.092 -2.159 RESID 17 (P): CB 29.557 29.557 32.538 -2.981 RESID 18 (Q): N 116.462 116.462 118.126 -1.664 RESID 18 (Q): HA 4.146 4.146 4.492 -0.346 RESID 18 (Q): C 174.423 174.423 175.069 -0.646 RESID 18 (Q): CA 54.067 54.067 55.366 -1.299 RESID 18 (Q): CB 26.326 26.326 28.965 -2.639 RESID 18 (Q): H 7.934 7.934 8.061 -0.127 RESID 19 (T): N 112.362 112.362 115.261 -2.899 RESID 19 (T): HA 4.176 4.176 4.266 -0.090 RESID 19 (T): C 171.908 171.908 172.527 -0.619 RESID 19 (T): CA 59.509 59.509 60.810 -1.301 RESID 19 (T): CB 66.360 66.360 68.887 -2.527 RESID 19 (T): H 7.723 7.723 7.764 -0.041 RESID 20 (E): N 120.326 120.326 124.456 -4.130 RESID 20 (E): HA 3.658 3.658 3.356 0.302 RESID 20 (E): C 173.311 173.311 175.660 -2.349 RESID 20 (E): CA 53.164 53.164 55.737 -2.573 RESID 20 (E): CB 25.837 25.837 29.643 -3.806 RESID 20 (E): H 7.312 7.312 7.980 -0.668 RESID 21 (E): N 120.796 120.796 119.522 1.274 RESID 21 (E): HA 4.162 4.162 4.222 -0.060 RESID 21 (E): C 173.747 173.747 176.148 -2.401 RESID 21 (E): CA 53.873 53.873 57.277 -3.404 RESID 21 (E): CB 28.445 28.445 29.705 -1.260 RESID 21 (E): H 8.011 8.011 8.585 -0.574 RESID 22 (E): N 121.370 121.370 118.369 3.001 RESID 22 (E): HA 4.393 4.393 4.549 -0.156 RESID 22 (E): C 173.536 173.536 175.283 -1.747 RESID 22 (E): CA 52.982 52.982 55.093 -2.111 RESID 22 (E): CB 28.012 28.012 31.813 -3.801 RESID 22 (E): H 8.039 8.039 7.688 0.351 RESID 23 (V): N 123.340 123.340 120.235 3.105 RESID 23 (V): HA 3.901 3.901 4.188 -0.287 RESID 23 (V): C 175.077 175.077 177.047 -1.970 RESID 23 (V): CA 61.540 61.540 62.891 -1.351 RESID 23 (V): CB 29.361 29.361 32.229 -2.868 RESID 23 (V): H 8.447 8.447 8.411 0.036 RESID 24 (G): N 114.476 114.476 112.306 2.170 RESID 24 (G): C 173.717 173.717 176.336 -2.619 RESID 24 (G): CA 42.667 42.667 45.743 -3.076 RESID 24 (G): H 9.087 9.087 8.797 0.290 RESID 25 (W): N 121.382 121.382 120.367 1.015 RESID 25 (W): HA 4.214 4.214 4.618 -0.404 RESID 25 (W): C 174.056 174.056 176.238 -2.182 RESID 25 (W): CA 56.093 56.093 57.765 -1.672 RESID 25 (W): CB 25.016 25.016 28.391 -3.375 RESID 26 (D): N 118.789 118.789 120.479 -1.690 RESID 26 (D): HA 3.261 3.261 4.086 -0.825 RESID 26 (D): C 174.709 174.709 177.680 -2.971 RESID 26 (D): CA 52.705 52.705 56.802 -4.097 RESID 26 (D): CB 34.503 34.503 39.534 -5.031 RESID 26 (D): H 7.939 7.939 8.061 -0.122 RESID 27 (T): N 118.934 118.934 115.976 2.958 RESID 27 (T): HA 3.552 3.552 3.950 -0.398 RESID 27 (T): C 172.390 172.390 176.920 -4.530 RESID 27 (T): CA 63.307 63.307 66.143 -2.836 RESID 27 (T): CB 65.331 65.331 68.722 -3.391 RESID 27 (T): H 7.103 7.103 7.825 -0.722 RESID 28 (E): N 120.484 120.484 121.382 -0.898 RESID 28 (E): HA 3.978 3.978 4.153 -0.175 RESID 28 (E): C 175.447 175.447 178.848 -3.401 RESID 28 (E): CA 56.760 56.760 59.198 -2.438 RESID 28 (E): CB 26.418 26.418 29.296 -2.878 RESID 28 (E): H 7.473 7.473 7.650 -0.177 RESID 29 (I): N 116.961 116.961 119.782 -2.821 RESID 29 (I): HA 3.773 3.773 3.878 -0.105 RESID 29 (I): C 174.605 174.605 177.910 -3.305 RESID 29 (I): CA 61.243 61.243 65.018 -3.775 RESID 29 (I): CB 35.267 35.267 37.691 -2.424 RESID 29 (I): H 7.113 7.113 7.379 -0.266 RESID 30 (K): N 118.457 118.457 120.687 -2.230 RESID 30 (K): HA 3.430 3.430 3.878 -0.448 RESID 30 (K): C 174.886 174.886 178.515 -3.629 RESID 30 (K): CA 57.872 57.872 60.054 -2.182 RESID 30 (K): CB 29.680 29.680 31.997 -2.317 RESID 30 (K): H 7.480 7.480 8.273 -0.793 RESID 31 (D): N 118.630 118.630 118.906 -0.276 RESID 31 (D): HA 4.233 4.233 4.363 -0.130 RESID 31 (D): C 175.558 175.558 177.913 -2.355 RESID 31 (D): CA 55.137 55.137 57.535 -2.398 RESID 31 (D): CB 36.829 36.829 40.688 -3.859 RESID 31 (D): H 8.334 8.334 7.788 0.546 RESID 32 (D): N 120.576 120.576 120.149 0.427 RESID 32 (D): HA 4.277 4.277 4.500 -0.223 RESID 32 (D): C 176.966 176.966 178.536 -1.570 RESID 32 (D): CA 54.829 54.829 57.013 -2.184 RESID 32 (D): CB 37.331 37.331 40.936 -3.605 RESID 32 (D): H 8.189 8.189 7.680 0.509 RESID 33 (V): N 121.083 121.083 119.369 1.714 RESID 33 (V): HA 3.444 3.444 3.866 -0.422 RESID 33 (V): C 175.529 175.529 178.400 -2.871 RESID 33 (V): CA 64.511 64.511 66.007 -1.496 RESID 33 (V): CB 28.920 28.920 31.263 -2.343 RESID 33 (V): H 8.069 8.069 7.636 0.433 RESID 34 (I): N 122.145 122.145 120.922 1.223 RESID 34 (I): HA 3.272 3.272 3.828 -0.556 RESID 34 (I): C 174.723 174.723 178.400 -3.677 RESID 34 (I): CA 63.723 63.723 64.870 -1.147 RESID 34 (I): CB 35.949 35.949 37.735 -1.786 RESID 34 (I): H 8.887 8.887 8.004 0.883 RESID 35 (E): N 117.927 117.927 120.234 -2.307 RESID 35 (E): HA 3.830 3.830 3.941 -0.111 RESID 35 (E): C 176.747 176.747 179.168 -2.421 RESID 35 (E): CA 57.183 57.183 59.907 -2.724 RESID 35 (E): CB 26.969 26.969 29.285 -2.316 RESID 35 (E): H 8.565 8.565 7.945 0.620 RESID 36 (E): N 117.299 117.299 118.939 -1.640 RESID 36 (E): HA 4.012 4.012 4.024 -0.012 RESID 36 (E): C 176.604 176.604 178.988 -2.384 RESID 36 (E): CA 56.357 56.357 59.793 -3.436 RESID 36 (E): CB 26.612 26.612 29.613 -3.001 RESID 36 (E): H 7.523 7.523 7.914 -0.391 RESID 37 (C): N 116.308 116.308 117.778 -1.470 RESID 37 (C): HA 4.141 4.141 4.271 -0.130 RESID 37 (C): C 175.888 175.888 176.728 -0.840 RESID 37 (C): CA 61.915 61.915 62.265 -0.350 RESID 37 (C): CB 24.513 24.513 27.398 -2.885 RESID 37 (C): H 8.754 8.754 8.141 0.613 RESID 38 (N): N 121.598 121.598 117.671 3.927 RESID 38 (N): HA 4.452 4.452 4.475 -0.023 RESID 38 (N): C 174.340 174.340 176.758 -2.418 RESID 38 (N): CA 52.249 52.249 56.091 -3.842 RESID 38 (N): CB 34.488 34.488 38.323 -3.835 RESID 38 (N): H 8.800 8.800 8.128 0.672 RESID 39 (K): N 119.297 119.297 117.431 1.866 RESID 39 (K): HA 4.002 4.002 4.062 -0.060 RESID 39 (K): C 174.388 174.388 177.883 -3.495 RESID 39 (K): CA 55.239 55.239 58.000 -2.761 RESID 39 (K): CB 29.477 29.477 32.387 -2.910 RESID 39 (K): H 7.427 7.427 7.491 -0.064 RESID 40 (H): N 114.421 114.421 114.412 0.009 RESID 40 (H): HA 4.896 4.896 4.764 0.132 RESID 40 (H): C 171.895 171.895 176.040 -4.145 RESID 40 (H): CA 51.758 51.758 56.025 -4.267 RESID 40 (H): CB 28.775 28.775 31.530 -2.756 RESID 40 (H): H 7.453 7.453 7.560 -0.107 RESID 41 (G): N 106.587 106.587 106.341 0.246 RESID 41 (G): C 171.376 171.376 173.509 -2.133 RESID 41 (G): CA 42.388 42.388 45.051 -2.663 RESID 41 (G): H 7.599 7.599 8.524 -0.925 RESID 42 (G): N 107.066 107.066 107.624 -0.558 RESID 42 (G): C 169.120 169.120 171.728 -2.608 RESID 42 (G): CA 41.518 41.518 44.803 -3.285 RESID 42 (G): H 7.942 7.942 8.245 -0.303 RESID 43 (V): N 114.640 114.640 119.692 -5.052 RESID 43 (V): HA 4.527 4.527 4.649 -0.122 RESID 43 (V): C 169.861 169.861 174.575 -4.714 RESID 43 (V): CA 58.404 58.404 60.661 -2.257 RESID 43 (V): CB 31.692 31.692 35.244 -3.552 RESID 43 (V): H 8.679 8.679 8.398 0.281 RESID 44 (I): N 115.792 115.792 121.691 -5.899 RESID 44 (I): HA 4.918 4.918 5.057 -0.139 RESID 44 (I): C 172.246 172.246 174.662 -2.416 RESID 44 (I): CA 57.770 57.770 60.483 -2.713 RESID 44 (I): CB 37.197 37.197 39.770 -2.574 RESID 44 (I): H 8.587 8.587 8.761 -0.174 RESID 45 (H): N 122.684 122.684 118.203 4.481 RESID 45 (H): HA 4.426 4.426 4.747 -0.321 RESID 45 (H): C 168.452 168.452 172.624 -4.172 RESID 45 (H): CA 55.548 55.548 56.177 -0.629 RESID 45 (H): CB 31.632 31.632 33.981 -2.349 RESID 45 (H): H 7.791 7.791 7.675 0.116 RESID 46 (I): N 123.917 123.917 126.556 -2.639 RESID 46 (I): HA 5.120 5.120 4.817 0.303 RESID 46 (I): C 170.171 170.171 174.009 -3.838 RESID 46 (I): CA 56.063 56.063 59.843 -3.780 RESID 46 (I): CB 39.753 39.753 41.146 -1.393 RESID 46 (I): H 7.391 7.391 8.351 -0.960 RESID 47 (Y): N 125.750 125.750 129.162 -3.412 RESID 47 (Y): HA 4.370 4.370 4.760 -0.390 RESID 47 (Y): C 171.029 171.029 173.623 -2.594 RESID 47 (Y): CA 54.800 54.800 56.648 -1.848 RESID 47 (Y): CB 39.851 39.851 40.179 -0.328 RESID 47 (Y): H 9.055 9.055 8.962 0.093 RESID 48 (V): N 129.720 129.720 128.387 1.333 RESID 48 (V): HA 3.869 3.869 3.807 0.062 RESID 48 (V): C 170.949 170.949 174.443 -3.494 RESID 48 (V): CA 59.328 59.328 63.238 -3.910 RESID 48 (V): CB 29.022 29.022 31.723 -2.701 RESID 48 (V): H 8.290 8.290 8.644 -0.354 RESID 49 (D): N 125.287 125.287 126.397 -1.110 RESID 49 (D): HA 4.703 4.703 4.673 0.030 RESID 49 (D): C 173.851 173.851 175.702 -1.851 RESID 49 (D): CA 50.349 50.349 51.876 -1.527 RESID 49 (D): CB 38.139 38.139 42.411 -4.272 RESID 49 (D): H 8.274 8.274 8.107 0.167 RESID 50 (K): N 125.099 125.099 125.479 -0.380 RESID 50 (K): HA 4.096 4.096 4.166 -0.070 RESID 50 (K): C 173.120 173.120 177.135 -4.015 RESID 50 (K): CA 56.284 56.284 58.579 -2.295 RESID 50 (K): CB 29.763 29.763 32.093 -2.329 RESID 50 (K): H 8.090 8.090 8.655 -0.565 RESID 51 (N): N 114.422 114.422 115.740 -1.318 RESID 51 (N): HA 4.931 4.931 4.809 0.122 RESID 51 (N): C 172.685 172.685 175.579 -2.894 RESID 51 (N): CA 50.744 50.744 53.616 -2.872 RESID 51 (N): CB 37.036 37.036 39.294 -2.258 RESID 51 (N): H 8.272 8.272 8.410 -0.138 RESID 52 (S): N 115.013 115.013 116.682 -1.669 RESID 52 (S): HA 4.410 4.410 4.557 -0.147 RESID 52 (S): C 172.628 172.628 174.911 -2.283 RESID 52 (S): CA 55.035 55.035 58.698 -3.663 RESID 52 (S): CB 61.604 61.604 64.743 -3.139 RESID 52 (S): H 7.920 7.920 7.785 0.135 RESID 53 (A): N 129.163 129.163 125.509 3.654 RESID 53 (A): HA 4.088 4.088 4.275 -0.187 RESID 53 (A): C 175.951 175.951 178.419 -2.468 RESID 53 (A): CA 51.409 51.409 53.570 -2.161 RESID 53 (A): CB 15.878 15.878 19.284 -3.405 RESID 53 (A): H 8.837 8.837 8.574 0.263 RESID 54 (Q): N 113.081 113.081 117.653 -4.572 RESID 54 (Q): HA 4.202 4.202 4.398 -0.196 RESID 54 (Q): C 173.388 173.388 174.966 -1.578 RESID 54 (Q): CA 52.993 52.993 54.156 -1.163 RESID 54 (Q): CB 26.360 26.360 29.157 -2.797 RESID 54 (Q): H 7.836 7.836 8.130 -0.294 RESID 55 (G): N 108.967 108.967 108.457 0.510 RESID 55 (G): CA 45.087 45.087 44.771 0.316 RESID 55 (G): H 7.191 7.191 8.431 -1.240 RESID 56 (N): N 114.505 114.505 118.689 -4.184 RESID 56 (N): HA 5.520 5.520 5.114 0.406 RESID 56 (N): C 172.166 172.166 174.131 -1.965 RESID 56 (N): CA 50.462 50.462 53.136 -2.674 RESID 56 (N): CB 38.400 38.400 41.115 -2.715 RESID 56 (N): H 7.614 7.614 7.899 -0.285 RESID 57 (V): N 119.859 119.859 119.977 -0.118 RESID 57 (V): HA 4.692 4.692 4.757 -0.065 RESID 57 (V): C 170.667 170.667 173.535 -2.868 RESID 57 (V): CA 58.163 58.163 59.790 -1.627 RESID 57 (V): CB 33.663 33.663 35.581 -1.918 RESID 57 (V): H 8.354 8.354 7.913 0.441 RESID 58 (Y): N 128.478 128.478 122.977 5.501 RESID 58 (Y): HA 4.937 4.937 4.669 0.268 RESID 58 (Y): C 170.605 170.605 174.305 -3.700 RESID 58 (Y): CA 55.354 55.354 57.177 -1.823 RESID 58 (Y): CB 37.775 37.775 40.868 -3.093 RESID 58 (Y): H 9.275 9.275 8.769 0.506 RESID 59 (V): N 123.117 123.117 122.773 0.344 RESID 59 (V): HA 4.462 4.462 4.938 -0.476 RESID 59 (V): C 170.875 170.875 173.936 -3.061 RESID 59 (V): CA 58.527 58.527 60.106 -1.579 RESID 59 (V): CB 32.611 32.611 35.074 -2.463 RESID 59 (V): H 8.860 8.860 8.567 0.293 RESID 60 (K): N 123.266 123.266 126.292 -3.026 RESID 60 (K): HA 4.745 4.745 4.732 0.013 RESID 60 (K): C 173.399 173.399 174.965 -1.566 RESID 60 (K): CA 52.207 52.207 54.677 -2.470 RESID 60 (K): CB 34.244 34.244 35.901 -1.657 RESID 60 (K): H 8.668 8.668 8.967 -0.299 RESID 61 (C): N 125.267 125.267 125.657 -0.390 RESID 61 (C): HA 4.740 4.740 4.869 -0.129 RESID 61 (C): CA 56.393 56.393 56.470 -0.077 RESID 61 (C): CB 27.416 27.416 28.502 -1.086 RESID 61 (C): H 9.207 9.207 8.957 0.250 RESID 62 (P): HA 4.266 4.266 4.418 -0.152 RESID 62 (P): C 171.443 171.443 175.740 -4.297 RESID 62 (P): CA 61.167 61.167 63.911 -2.744 RESID 62 (P): CB 29.450 29.450 32.257 -2.807 RESID 63 (S): N 108.558 108.558 112.673 -4.115 RESID 63 (S): HA 4.606 4.606 4.697 -0.091 RESID 63 (S): C 171.147 171.147 174.276 -3.129 RESID 63 (S): CA 53.259 53.259 56.774 -3.515 RESID 63 (S): CB 63.378 63.378 66.615 -3.237 RESID 63 (S): H 6.990 6.990 7.636 -0.646 RESID 64 (I): N 122.885 122.885 125.065 -2.180 RESID 64 (I): HA 3.462 3.462 3.742 -0.280 RESID 64 (I): C 174.204 174.204 177.480 -3.276 RESID 64 (I): CA 62.955 62.955 65.594 -2.639 RESID 64 (I): CB 35.297 35.297 37.842 -2.545 RESID 64 (I): H 8.786 8.786 8.799 -0.013 RESID 65 (A): N 120.653 120.653 121.797 -1.144 RESID 65 (A): HA 3.890 3.890 4.002 -0.112 RESID 65 (A): C 177.926 177.926 179.188 -1.262 RESID 65 (A): CA 52.772 52.772 55.446 -2.674 RESID 65 (A): CB 15.552 15.552 17.769 -2.217 RESID 65 (A): H 8.287 8.287 8.432 -0.145 RESID 66 (A): N 119.802 119.802 120.475 -0.673 RESID 66 (A): HA 4.344 4.344 4.432 -0.088 RESID 66 (A): C 176.063 176.063 179.371 -3.308 RESID 66 (A): CA 52.108 52.108 54.175 -2.067 RESID 66 (A): CB 16.106 16.106 18.174 -2.067 RESID 66 (A): H 7.952 7.952 8.395 -0.443 RESID 67 (A): N 121.626 121.626 122.691 -1.065 RESID 67 (A): HA 4.398 4.398 4.122 0.276 RESID 67 (A): C 175.824 175.824 179.144 -3.320 RESID 67 (A): CA 53.135 53.135 54.440 -1.305 RESID 67 (A): CB 17.020 17.020 18.782 -1.762 RESID 67 (A): H 7.332 7.332 7.576 -0.244 RESID 68 (I): N 117.793 117.793 120.680 -2.887 RESID 68 (I): HA 4.185 4.185 3.725 0.460 RESID 68 (I): C 176.163 176.163 178.231 -2.068 RESID 68 (I): CA 61.323 61.323 65.332 -4.009 RESID 68 (I): CB 36.657 36.657 37.801 -1.144 RESID 68 (I): H 8.655 8.655 8.565 0.090 RESID 69 (A): N 119.051 119.051 120.367 -1.316 RESID 69 (A): HA 3.836 3.836 3.809 0.027 RESID 69 (A): C 177.325 177.325 178.801 -1.476 RESID 69 (A): CA 51.781 51.781 54.963 -3.182 RESID 69 (A): CB 15.767 15.767 17.872 -2.105 RESID 69 (A): H 7.377 7.377 8.217 -0.840 RESID 70 (A): N 121.378 121.378 121.405 -0.027 RESID 70 (A): HA 3.544 3.544 3.548 -0.004 RESID 70 (A): C 176.012 176.012 179.115 -3.103 RESID 70 (A): CA 52.966 52.966 54.228 -1.262 RESID 70 (A): CB 16.740 16.740 18.117 -1.377 RESID 70 (A): H 7.798 7.798 7.079 0.719 RESID 71 (V): N 119.944 119.944 118.641 1.303 RESID 71 (V): HA 2.524 2.524 2.973 -0.449 RESID 71 (V): C 175.408 175.408 178.058 -2.650 RESID 71 (V): CA 64.993 64.993 66.794 -1.801 RESID 71 (V): CB 28.184 28.184 30.861 -2.677 RESID 71 (V): H 8.662 8.662 8.051 0.611 RESID 72 (N): N 114.981 114.981 116.524 -1.543 RESID 72 (N): HA 4.244 4.244 4.361 -0.117 RESID 72 (N): C 174.490 174.490 176.144 -1.654 RESID 72 (N): CA 52.776 52.776 55.943 -3.167 RESID 72 (N): CB 35.394 35.394 38.455 -3.061 RESID 72 (N): H 8.061 8.061 8.239 -0.178 RESID 73 (A): N 120.308 120.308 122.784 -2.476 RESID 73 (A): HA 4.162 4.162 4.140 0.022 RESID 73 (A): C 176.245 176.245 178.817 -2.572 RESID 73 (A): CA 51.058 51.058 53.859 -2.801 RESID 73 (A): CB 17.457 17.457 19.140 -1.683 RESID 73 (A): H 7.230 7.230 7.043 0.187 RESID 74 (L): N 118.156 118.156 118.004 0.152 RESID 74 (L): HA 4.021 4.021 4.104 -0.083 RESID 74 (L): C 173.863 173.863 177.684 -3.821 RESID 74 (L): CA 53.853 53.853 57.100 -3.247 RESID 74 (L): CB 41.552 41.552 42.193 -0.641 RESID 74 (L): H 7.856 7.856 7.963 -0.107 RESID 75 (H): N 117.126 117.126 118.581 -1.455 RESID 75 (H): HA 3.830 3.830 4.128 -0.298 RESID 75 (H): C 174.851 174.851 175.976 -1.125 RESID 75 (H): CA 56.621 56.621 58.421 -1.800 RESID 75 (H): CB 28.299 28.299 29.475 -1.176 RESID 75 (H): H 8.434 8.434 8.098 0.336 RESID 76 (G): N 116.761 116.761 114.640 2.121 RESID 76 (G): CA 42.221 42.221 44.740 -2.519 RESID 76 (G): H 8.418 8.418 8.479 -0.061 RESID 77 (R): N 120.430 120.430 119.935 0.495 RESID 77 (R): HA 4.248 4.248 4.330 -0.082 RESID 77 (R): C 173.536 173.536 175.589 -2.053 RESID 77 (R): CA 53.029 53.029 56.456 -3.428 RESID 77 (R): CB 29.058 29.058 31.404 -2.346 RESID 77 (R): H 7.385 7.385 7.508 -0.123 RESID 78 (W): N 122.989 122.989 119.691 3.298 RESID 78 (W): HA 4.941 4.941 4.828 0.113 RESID 78 (W): C 173.888 173.888 176.397 -2.509 RESID 78 (W): CA 54.234 54.234 57.823 -3.589 RESID 78 (W): CB 26.923 26.923 30.805 -3.882 RESID 78 (W): H 8.463 8.463 8.214 0.249 RESID 79 (F): N 126.899 126.899 118.860 8.039 RESID 79 (F): HA 4.637 4.637 4.834 -0.197 RESID 79 (F): C 171.696 171.696 176.653 -4.957 RESID 79 (F): CA 54.624 54.624 57.007 -2.383 RESID 79 (F): CB 39.577 39.577 43.053 -3.476 RESID 79 (F): H 9.500 9.500 8.515 0.985 RESID 80 (A): N 130.285 130.285 125.115 5.170 RESID 80 (A): HA 3.705 3.705 4.240 -0.535 RESID 80 (A): C 174.560 174.560 177.521 -2.961 RESID 80 (A): CA 49.993 49.993 54.420 -4.427 RESID 80 (A): CB 14.479 14.479 17.868 -3.389 RESID 80 (A): H 8.840 8.840 8.401 0.439 RESID 81 (G): N 102.771 102.771 104.468 -1.697 RESID 81 (G): C 171.087 171.087 173.264 -2.177 RESID 81 (G): CA 42.891 42.891 45.100 -2.209 RESID 81 (G): H 8.268 8.268 7.783 0.485 RESID 82 (K): N 120.307 120.307 118.057 2.250 RESID 82 (K): HA 4.469 4.469 4.675 -0.206 RESID 82 (K): C 170.688 170.688 173.801 -3.113 RESID 82 (K): CA 52.029 52.029 55.063 -3.034 RESID 82 (K): CB 32.776 32.776 34.407 -1.631 RESID 82 (K): H 7.791 7.791 7.965 -0.174 RESID 83 (M): N 121.212 121.212 120.711 0.501 RESID 83 (M): HA 3.871 3.871 4.156 -0.285 RESID 83 (M): C 173.474 173.474 175.252 -1.778 RESID 83 (M): CA 51.968 51.968 54.894 -2.926 RESID 83 (M): CB 30.275 30.275 33.218 -2.943 RESID 83 (M): H 7.953 7.953 8.454 -0.501 RESID 84 (I): N 128.512 128.512 125.404 3.108 RESID 84 (I): HA 4.230 4.230 4.132 0.098 RESID 84 (I): C 173.459 173.459 175.337 -1.878 RESID 84 (I): CA 58.832 58.832 58.883 -0.051 RESID 84 (I): CB 36.088 36.088 38.009 -1.921 RESID 84 (I): H 8.683 8.683 8.910 -0.227 RESID 85 (T): N 115.456 115.456 115.557 -0.101 RESID 85 (T): HA 4.825 4.825 4.067 0.758 RESID 85 (T): CA 56.520 56.520 59.665 -3.145 RESID 85 (T): CB 68.803 68.803 71.499 -2.696 RESID 85 (T): H 7.318 7.318 8.117 -0.799 RESID 86 (A): N 128.004 128.004 121.978 6.026 RESID 86 (A): HA 5.542 5.542 5.276 0.266 RESID 86 (A): C 173.070 173.070 174.985 -1.915 RESID 86 (A): CA 47.491 47.491 50.812 -3.321 RESID 86 (A): CB 22.241 22.241 22.378 -0.137 RESID 86 (A): H 10.712 10.712 8.075 2.637 RESID 87 (A): N 122.902 122.902 123.496 -0.594 RESID 87 (A): HA 4.499 4.499 5.001 -0.502 RESID 87 (A): C 173.781 173.781 175.021 -1.240 RESID 87 (A): CA 47.989 47.989 51.075 -3.086 RESID 87 (A): CB 19.981 19.981 22.189 -2.208 RESID 87 (A): H 8.413 8.413 8.456 -0.043 RESID 88 (Y): N 120.267 120.267 118.939 1.328 RESID 88 (Y): HA 4.723 4.723 5.297 -0.574 RESID 88 (Y): C 173.615 173.615 176.571 -2.956 RESID 88 (Y): CA 57.556 57.556 57.388 0.168 RESID 88 (Y): CB 36.474 36.474 40.567 -4.093 RESID 88 (Y): H 8.311 8.311 8.542 -0.231 RESID 89 (V): N 123.298 123.298 114.755 8.543 RESID 89 (V): HA 4.696 4.696 4.882 -0.186 RESID 89 (V): CA 55.899 55.899 58.528 -2.628 RESID 89 (V): CB 33.445 33.445 33.583 -0.138 RESID 89 (V): H 8.420 8.420 8.538 -0.118 RESID 90 (P): HA 4.450 4.450 4.630 -0.180 RESID 90 (P): CA 60.310 60.310 63.037 -2.727 RESID 90 (P): CB 30.489 30.489 32.157 -1.668 RESID 91 (L): N 126.649 126.649 126.790 -0.141 RESID 91 (L): HA 3.975 3.975 4.305 -0.330 RESID 91 (L): CA 56.691 56.691 59.466 -2.775 RESID 91 (L): CB 37.139 37.139 39.403 -2.264 RESID 91 (L): H 8.997 8.997 8.949 0.048 RESID 92 (P): HA 4.211 4.211 4.615 -0.404 RESID 92 (P): C 177.175 177.175 178.420 -1.245 RESID 92 (P): CA 63.104 63.104 65.904 -2.800 RESID 92 (P): CB 27.973 27.973 31.042 -3.069 RESID 93 (T): N 112.839 112.839 115.661 -2.822 RESID 93 (T): HA 3.827 3.827 4.215 -0.388 RESID 93 (T): C 172.669 172.669 176.429 -3.760 RESID 93 (T): CA 63.096 63.096 66.643 -3.547 RESID 93 (T): CB 65.968 65.968 68.290 -2.322 RESID 93 (T): H 6.528 6.528 8.225 -1.697 RESID 94 (Y): N 125.195 125.195 123.589 1.606 RESID 94 (Y): HA 3.515 3.515 4.192 -0.677 RESID 94 (Y): C 174.953 174.953 177.539 -2.586 RESID 94 (Y): CA 60.012 60.012 62.575 -2.563 RESID 94 (Y): CB 37.588 37.588 38.507 -0.919 RESID 94 (Y): H 8.263 8.263 8.674 -0.411 RESID 95 (H): N 114.994 114.994 117.701 -2.707 RESID 95 (H): HA 4.187 4.187 4.376 -0.189 RESID 95 (H): C 173.780 173.780 177.554 -3.774 RESID 95 (H): CA 53.471 53.471 60.541 -7.070 RESID 95 (H): CB 26.528 26.528 29.568 -3.040 RESID 95 (H): H 8.529 8.529 7.989 0.540 RESID 96 (N): N 116.599 116.599 117.436 -0.837 RESID 96 (N): HA 4.315 4.315 4.503 -0.188 RESID 96 (N): C 175.849 175.849 177.541 -1.692 RESID 96 (N): CA 52.814 52.814 55.986 -3.172 RESID 96 (N): CB 36.453 36.453 38.554 -2.101 RESID 96 (N): H 7.343 7.343 8.316 -0.973 RESID 97 (L): N 119.316 119.316 118.752 0.564 RESID 97 (L): HA 3.406 3.406 3.962 -0.556 RESID 97 (L): CA 54.399 54.399 57.304 -2.905 RESID 97 (L): CB 39.614 39.614 42.564 -2.950 RESID 97 (L): H 7.299 7.299 7.965 -0.666 RESID 98 (F): N 113.688 113.688 115.739 -2.051 RESID 98 (F): HA 4.696 4.696 4.902 -0.206 RESID 98 (F): CA 54.399 54.399 54.861 -0.462 RESID 98 (F): CB 35.380 35.380 38.549 -3.169 RESID 98 (F): H 7.795 7.795 8.204 -0.409 RESID 99 (P): HA 4.430 4.430 4.571 -0.141 RESID 99 (P): C 176.469 176.469 178.010 -1.541 RESID 99 (P): CA 63.174 63.174 64.431 -1.257 RESID 99 (P): CB 28.822 28.822 31.756 -2.934 RESID 100 (D): N 115.482 115.482 119.169 -3.687 RESID 100 (D): HA 4.306 4.306 4.465 -0.159 RESID 100 (D): C 174.886 174.886 177.704 -2.818 RESID 100 (D): CA 53.064 53.064 56.812 -3.748 RESID 100 (D): CB 36.736 36.736 40.555 -3.819 RESID 100 (D): H 8.897 8.897 8.533 0.364 RESID 101 (S): N 114.743 114.743 114.513 0.230 RESID 101 (S): HA 3.876 3.876 4.291 -0.415 RESID 101 (S): C 173.539 173.539 176.610 -3.071 RESID 101 (S): CA 58.183 58.183 60.828 -2.646 RESID 101 (S): CB 61.403 61.403 62.474 -1.071 RESID 101 (S): H 8.057 8.057 7.956 0.101 RESID 102 (M): N 122.103 122.103 119.506 2.597 RESID 102 (M): HA 3.340 3.340 4.644 -1.304 RESID 102 (M): C 174.488 174.488 177.324 -2.836 RESID 102 (M): CA 56.606 56.606 57.921 -1.315 RESID 102 (M): CB 31.312 31.312 32.512 -1.200 RESID 102 (M): H 7.319 7.319 7.781 -0.462 RESID 103 (T): N 104.780 104.780 110.348 -5.568 RESID 103 (T): HA 4.318 4.318 4.414 -0.096 RESID 103 (T): C 171.121 171.121 174.306 -3.185 RESID 103 (T): CA 57.203 57.203 61.657 -4.455 RESID 103 (T): CB 65.753 65.753 68.727 -2.974 RESID 103 (T): H 7.216 7.216 8.158 -0.942 RESID 104 (A): N 125.795 125.795 124.672 1.123 RESID 104 (A): HA 4.347 4.347 4.597 -0.250 RESID 104 (A): C 174.370 174.370 176.723 -2.353 RESID 104 (A): CA 50.244 50.244 52.430 -2.186 RESID 104 (A): CB 16.077 16.077 18.914 -2.837 RESID 104 (A): H 6.605 6.605 7.182 -0.577 RESID 105 (T): N 111.482 111.482 116.446 -4.964 RESID 105 (T): HA 4.390 4.390 4.440 -0.050 RESID 105 (T): C 171.563 171.563 173.723 -2.160 RESID 105 (T): CA 58.977 58.977 61.806 -2.829 RESID 105 (T): CB 68.537 68.537 69.447 -0.909 RESID 105 (T): H 8.698 8.698 8.461 0.237 RESID 106 (Q): N 123.003 123.003 121.546 1.457 RESID 106 (Q): HA 4.294 4.294 4.363 -0.069 RESID 106 (Q): C 172.973 172.973 174.698 -1.725 RESID 106 (Q): CA 52.710 52.710 54.782 -2.072 RESID 106 (Q): CB 27.282 27.282 28.234 -0.952 RESID 106 (Q): H 7.944 7.944 8.169 -0.225 RESID 107 (L): N 124.765 124.765 126.291 -1.526 RESID 107 (L): HA 4.328 4.328 4.655 -0.327 RESID 107 (L): C 174.110 174.110 177.258 -3.148 RESID 107 (L): CA 52.798 52.798 54.595 -1.797 RESID 107 (L): CB 37.829 37.829 42.325 -4.497 RESID 107 (L): H 8.390 8.390 8.599 -0.209 RESID 108 (L): N 122.332 122.332 126.374 -4.042 RESID 108 (L): HA 4.259 4.259 4.491 -0.232 RESID 108 (L): C 173.870 173.870 176.553 -2.683 RESID 108 (L): CA 52.092 52.092 55.155 -3.063 RESID 108 (L): CB 39.253 39.253 42.099 -2.846 RESID 108 (L): H 8.480 8.480 8.458 0.022 RESID 109 (V): N 115.421 115.421 115.310 0.111 RESID 109 (V): HA 4.444 4.444 4.506 -0.062 RESID 109 (V): CA 55.640 55.640 58.727 -3.087 RESID 109 (V): CB 31.153 31.153 32.160 -1.007 RESID 109 (V): H 8.007 8.007 8.077 -0.070 RESID 110 (P): HA 4.361 4.361 4.624 -0.263 RESID 110 (P): C 173.778 173.778 176.469 -2.691 RESID 110 (P): CA 59.737 59.737 62.284 -2.547 RESID 110 (P): CB 29.710 29.710 32.944 -3.234 RESID 111 (S): N 120.434 120.434 115.286 5.148 RESID 111 (S): HA 4.139 4.139 4.271 -0.132 RESID 111 (S): C 172.475 172.475 174.982 -2.507 RESID 111 (S): CA 57.674 57.674 59.464 -1.790 RESID 111 (S): CB 60.580 60.580 63.944 -3.364 RESID 111 (S): H 9.945 9.945 9.091 0.854 RESID 112 (R): N 121.013 121.013 121.074 -0.061 RESID 112 (R): HA 4.253 4.253 4.450 -0.197 RESID 112 (R): C 172.216 172.216 174.755 -2.539 RESID 112 (R): CA 53.071 53.071 55.593 -2.522 RESID 112 (R): CB 27.963 27.963 31.431 -3.468 RESID 112 (R): H 7.861 7.861 7.818 0.043 N HA C CA CB H RESID 3 (P): ----- -0.065 -2.110 -2.774 -1.445 ----- RESID 4 (L): -4.142 -0.286 -2.710 -2.113 -1.959 0.206 RESID 5 (A): -5.914 -1.566 -2.717 -2.934 -1.085 -0.995 RESID 6 (T): -3.926 -0.111 -5.599 -3.693 -2.443 -1.235 RESID 7 (Q): -5.734 -0.010 -3.372 -2.987 0.929 -0.354 RESID 8 (C): 2.116 0.157 -2.314 -3.312 -2.309 1.139 RESID 9 (F): 0.453 0.333 -4.216 -2.829 -2.540 0.864 RESID 10 (Q): 1.077 0.180 -1.382 -3.826 -1.004 0.301 RESID 11 (L): 3.861 0.542 -3.743 -4.132 -1.143 1.683 RESID 12 (S): 1.152 0.139 -3.171 -3.387 -0.024 0.417 RESID 13 (N): -3.708 -0.524 -2.435 -2.604 -4.993 0.021 RESID 14 (M): -5.717 0.557 -2.768 -3.259 -2.846 0.406 RESID 15 (F): -0.631 -0.260 -3.439 -2.487 -3.686 -0.064 RESID 16 (N): 0.701 -0.314 ----- -3.126 -4.137 0.021 RESID 17 (P): ----- -0.610 -1.539 -2.159 -2.981 ----- RESID 18 (Q): -1.664 -0.346 -0.646 -1.299 -2.639 -0.127 RESID 19 (T): -2.899 -0.090 -0.619 -1.301 -2.527 -0.041 RESID 20 (E): -4.130 0.302 -2.349 -2.573 -3.806 -0.668 RESID 21 (E): 1.274 -0.060 -2.401 -3.404 -1.260 -0.574 RESID 22 (E): 3.001 -0.156 -1.747 -2.111 -3.801 0.351 RESID 23 (V): 3.105 -0.287 -1.970 -1.351 -2.868 0.036 RESID 24 (G): 2.170 ----- -2.619 -3.076 ----- 0.290 RESID 25 (W): 1.015 -0.404 -2.182 -1.672 -3.375 ----- RESID 26 (D): -1.690 -0.825 -2.971 -4.097 -5.031 -0.122 RESID 27 (T): 2.958 -0.398 -4.530 -2.836 -3.391 -0.722 RESID 28 (E): -0.898 -0.175 -3.401 -2.438 -2.878 -0.177 RESID 29 (I): -2.821 -0.105 -3.305 -3.775 -2.424 -0.266 RESID 30 (K): -2.230 -0.448 -3.629 -2.182 -2.317 -0.793 RESID 31 (D): -0.276 -0.130 -2.355 -2.398 -3.859 0.546 RESID 32 (D): 0.427 -0.223 -1.570 -2.184 -3.605 0.509 RESID 33 (V): 1.714 -0.422 -2.871 -1.496 -2.343 0.433 RESID 34 (I): 1.223 -0.556 -3.677 -1.147 -1.786 0.883 RESID 35 (E): -2.307 -0.111 -2.421 -2.724 -2.316 0.620 RESID 36 (E): -1.640 -0.012 -2.384 -3.436 -3.001 -0.391 RESID 37 (C): -1.470 -0.130 -0.840 -0.350 -2.885 0.613 RESID 38 (N): 3.927 -0.023 -2.418 -3.842 -3.835 0.672 RESID 39 (K): 1.866 -0.060 -3.495 -2.761 -2.910 -0.064 RESID 40 (H): 0.009 0.132 -4.145 -4.267 -2.756 -0.107 RESID 41 (G): 0.246 ----- -2.133 -2.663 ----- -0.925 RESID 42 (G): -0.558 ----- -2.608 -3.285 ----- -0.303 RESID 43 (V): -5.052 -0.122 -4.714 -2.257 -3.552 0.281 RESID 44 (I): -5.899 -0.139 -2.416 -2.713 -2.574 -0.174 RESID 45 (H): 4.481 -0.321 -4.172 -0.629 -2.349 0.116 RESID 46 (I): -2.639 0.303 -3.838 -3.780 -1.393 -0.960 RESID 47 (Y): -3.412 -0.390 -2.594 -1.848 -0.328 0.093 RESID 48 (V): 1.333 0.062 -3.494 -3.910 -2.701 -0.354 RESID 49 (D): -1.110 0.030 -1.851 -1.527 -4.272 0.167 RESID 50 (K): -0.380 -0.070 -4.015 -2.295 -2.329 -0.565 RESID 51 (N): -1.318 0.122 -2.894 -2.872 -2.258 -0.138 RESID 52 (S): -1.669 -0.147 -2.283 -3.663 -3.139 0.135 RESID 53 (A): 3.654 -0.187 -2.468 -2.161 -3.405 0.263 RESID 54 (Q): -4.572 -0.196 -1.578 -1.163 -2.797 -0.294 RESID 55 (G): 0.510 ----- ----- 0.316 ----- -1.240 RESID 56 (N): -4.184 0.406 -1.965 -2.674 -2.715 -0.285 RESID 57 (V): -0.118 -0.065 -2.868 -1.627 -1.918 0.441 RESID 58 (Y): 5.501 0.268 -3.700 -1.823 -3.093 0.506 RESID 59 (V): 0.344 -0.476 -3.061 -1.579 -2.463 0.293 RESID 60 (K): -3.026 0.013 -1.566 -2.470 -1.657 -0.299 RESID 61 (C): -0.390 -0.129 ----- -0.077 -1.086 0.250 RESID 62 (P): ----- -0.152 -4.297 -2.744 -2.807 ----- RESID 63 (S): -4.115 -0.091 -3.129 -3.515 -3.237 -0.646 RESID 64 (I): -2.180 -0.280 -3.276 -2.639 -2.545 -0.013 RESID 65 (A): -1.144 -0.112 -1.262 -2.674 -2.217 -0.145 RESID 66 (A): -0.673 -0.088 -3.308 -2.067 -2.067 -0.443 RESID 67 (A): -1.065 0.276 -3.320 -1.305 -1.762 -0.244 RESID 68 (I): -2.887 0.460 -2.068 -4.009 -1.144 0.090 RESID 69 (A): -1.316 0.027 -1.476 -3.182 -2.105 -0.840 RESID 70 (A): -0.027 -0.004 -3.103 -1.262 -1.377 0.719 RESID 71 (V): 1.303 -0.449 -2.650 -1.801 -2.677 0.611 RESID 72 (N): -1.543 -0.117 -1.654 -3.167 -3.061 -0.178 RESID 73 (A): -2.476 0.022 -2.572 -2.801 -1.683 0.187 RESID 74 (L): 0.152 -0.083 -3.821 -3.247 -0.641 -0.107 RESID 75 (H): -1.455 -0.298 -1.125 -1.800 -1.176 0.336 RESID 76 (G): 2.121 ----- ----- -2.519 ----- -0.061 RESID 77 (R): 0.495 -0.082 -2.053 -3.428 -2.346 -0.123 RESID 78 (W): 3.298 0.113 -2.509 -3.589 -3.882 0.249 RESID 79 (F): 8.039 -0.197 -4.957 -2.383 -3.476 0.985 RESID 80 (A): 5.170 -0.535 -2.961 -4.427 -3.389 0.439 RESID 81 (G): -1.697 ----- -2.177 -2.209 ----- 0.485 RESID 82 (K): 2.250 -0.206 -3.113 -3.034 -1.631 -0.174 RESID 83 (M): 0.501 -0.285 -1.778 -2.926 -2.943 -0.501 RESID 84 (I): 3.108 0.098 -1.878 -0.051 -1.921 -0.227 RESID 85 (T): -0.101 0.758 ----- -3.145 -2.696 -0.799 RESID 86 (A): 6.026 0.266 -1.915 -3.321 -0.137 2.637 RESID 87 (A): -0.594 -0.502 -1.240 -3.086 -2.208 -0.043 RESID 88 (Y): 1.328 -0.574 -2.956 0.168 -4.093 -0.231 RESID 89 (V): 8.543 -0.186 ----- -2.628 -0.138 -0.118 RESID 90 (P): ----- -0.180 ----- -2.727 -1.668 ----- RESID 91 (L): -0.141 -0.330 ----- -2.775 -2.264 0.048 RESID 92 (P): ----- -0.404 -1.245 -2.800 -3.069 ----- RESID 93 (T): -2.822 -0.388 -3.760 -3.547 -2.322 -1.697 RESID 94 (Y): 1.606 -0.677 -2.586 -2.563 -0.919 -0.411 RESID 95 (H): -2.707 -0.189 -3.774 -7.070 -3.040 0.540 RESID 96 (N): -0.837 -0.188 -1.692 -3.172 -2.101 -0.973 RESID 97 (L): 0.564 -0.556 ----- -2.905 -2.950 -0.666 RESID 98 (F): -2.051 -0.206 ----- -0.462 -3.169 -0.409 RESID 99 (P): ----- -0.141 -1.541 -1.257 -2.934 ----- RESID 100 (D): -3.687 -0.159 -2.818 -3.748 -3.819 0.364 RESID 101 (S): 0.230 -0.415 -3.071 -2.646 -1.071 0.101 RESID 102 (M): 2.597 -1.304 -2.836 -1.315 -1.200 -0.462 RESID 103 (T): -5.568 -0.096 -3.185 -4.455 -2.974 -0.942 RESID 104 (A): 1.123 -0.250 -2.353 -2.186 -2.837 -0.577 RESID 105 (T): -4.964 -0.050 -2.160 -2.829 -0.909 0.237 RESID 106 (Q): 1.457 -0.069 -1.725 -2.072 -0.952 -0.225 RESID 107 (L): -1.526 -0.327 -3.148 -1.797 -4.497 -0.209 RESID 108 (L): -4.042 -0.232 -2.683 -3.063 -2.846 0.022 RESID 109 (V): 0.111 -0.062 ----- -3.087 -1.007 -0.070 RESID 110 (P): ----- -0.263 -2.691 -2.547 -3.234 ----- RESID 111 (S): 5.148 -0.132 -2.507 -1.790 -3.364 0.854 RESID 112 (R): -0.061 -0.197 -2.539 -2.522 -3.468 0.043 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 104 Average Difference: 0.313 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 105 Average Difference: 0.158 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 2.841 ppm Count: 99 Average Difference: 2.679 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 2.800 ppm Count: 111 Average Difference: 2.583 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 2.724 ppm Count: 105 Average Difference: 2.482 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 103 Average Difference: 0.021 +/- 0.606 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 122.686 3.033 RESID 2 (Q): HA 4.571 4.571 4.752 -0.181 RESID 2 (Q): CA 50.502 50.502 54.527 -4.025 RESID 2 (Q): CB 26.254 26.254 31.223 -4.969 RESID 2 (Q): H 8.471 8.471 8.233 0.238 RESID 3 (P): HA 4.311 4.311 4.335 -0.024 RESID 3 (P): C 173.634 173.634 175.904 -2.270 RESID 3 (P): CA 60.349 60.349 63.333 -2.984 RESID 3 (P): CB 29.678 29.678 30.925 -1.247 RESID 4 (L): N 122.253 122.253 125.931 -3.678 RESID 4 (L): HA 4.133 4.133 4.495 -0.362 RESID 4 (L): C 172.946 172.946 175.608 -2.662 RESID 4 (L): CA 51.900 51.900 54.238 -2.338 RESID 4 (L): CB 39.711 39.711 42.448 -2.737 RESID 4 (L): H 7.912 7.912 7.710 0.202 RESID 5 (A): N 122.619 122.619 128.254 -5.635 RESID 5 (A): HA 2.385 2.385 4.254 -1.869 RESID 5 (A): C 174.164 174.164 176.803 -2.639 RESID 5 (A): CA 49.205 49.205 52.284 -3.079 RESID 5 (A): CB 17.058 17.058 18.579 -1.521 RESID 5 (A): H 7.415 7.415 8.495 -1.080 RESID 6 (T): N 112.768 112.768 114.732 -1.964 RESID 6 (T): HA 4.393 4.393 4.710 -0.317 RESID 6 (T): C 168.908 168.908 175.166 -6.258 RESID 6 (T): CA 56.371 56.371 59.567 -3.196 RESID 6 (T): CB 68.874 68.874 71.136 -2.262 RESID 6 (T): H 6.601 6.601 8.049 -1.448 RESID 7 (Q): N 111.707 111.707 118.586 -6.879 RESID 7 (Q): HA 4.344 4.344 4.466 -0.122 RESID 7 (Q): C 171.068 171.068 174.410 -3.342 RESID 7 (Q): CA 53.795 53.795 55.874 -2.079 RESID 7 (Q): CB 28.252 28.252 27.482 0.770 RESID 7 (Q): H 8.547 8.547 8.875 -0.328 RESID 8 (C): N 118.669 118.669 117.019 1.650 RESID 8 (C): HA 5.389 5.389 4.772 0.617 RESID 8 (C): C 171.026 171.026 173.544 -2.518 RESID 8 (C): CA 53.652 53.652 57.572 -3.920 RESID 8 (C): CB 29.416 29.416 31.436 -2.020 RESID 8 (C): H 8.558 8.558 7.515 1.043 RESID 9 (F): N 117.117 117.117 117.650 -0.533 RESID 9 (F): HA 5.369 5.369 5.213 0.156 RESID 9 (F): C 168.313 168.313 172.893 -4.580 RESID 9 (F): CA 53.341 53.341 55.407 -2.066 RESID 9 (F): CB 39.008 39.008 40.789 -1.781 RESID 9 (F): H 9.533 9.533 8.240 1.293 RESID 10 (Q): N 118.344 118.344 115.074 3.270 RESID 10 (Q): HA 5.063 5.063 5.198 -0.135 RESID 10 (Q): C 173.280 173.280 174.193 -0.913 RESID 10 (Q): CA 50.242 50.242 54.239 -3.997 RESID 10 (Q): CB 30.263 30.263 32.870 -2.607 RESID 10 (Q): H 9.299 9.299 8.902 0.397 RESID 11 (L): N 128.664 128.664 119.456 9.208 RESID 11 (L): HA 5.474 5.474 5.296 0.178 RESID 11 (L): C 173.987 173.987 177.354 -3.367 RESID 11 (L): CA 50.153 50.153 53.247 -3.094 RESID 11 (L): CB 41.779 41.779 44.880 -3.101 RESID 11 (L): H 9.679 9.679 8.218 1.461 RESID 12 (S): N 115.661 115.661 113.000 2.661 RESID 12 (S): HA 4.877 4.877 4.799 0.078 RESID 12 (S): C 170.086 170.086 173.134 -3.048 RESID 12 (S): CA 54.698 54.698 58.620 -3.922 RESID 12 (S): CB 63.054 63.054 63.142 -0.088 RESID 12 (S): H 8.717 8.717 8.312 0.405 RESID 13 (N): N 114.812 114.812 118.267 -3.455 RESID 13 (N): HA 4.165 4.165 4.738 -0.573 RESID 13 (N): C 171.867 171.867 175.026 -3.159 RESID 13 (N): CA 51.269 51.269 54.049 -2.780 RESID 13 (N): CB 34.988 34.988 40.565 -5.577 RESID 13 (N): H 8.563 8.563 8.329 0.234 RESID 14 (M): N 113.100 113.100 118.530 -5.430 RESID 14 (M): HA 4.258 4.258 4.329 -0.071 RESID 14 (M): C 171.935 171.935 175.547 -3.612 RESID 14 (M): CA 53.020 53.020 56.510 -3.490 RESID 14 (M): CB 29.746 29.746 32.628 -2.882 RESID 14 (M): H 8.261 8.261 8.100 0.161 RESID 15 (F): N 108.769 108.769 112.149 -3.380 RESID 15 (F): HA 4.485 4.485 4.648 -0.163 RESID 15 (F): C 170.024 170.024 173.233 -3.209 RESID 15 (F): CA 53.080 53.080 56.330 -3.250 RESID 15 (F): CB 36.300 36.300 39.770 -3.470 RESID 15 (F): H 6.804 6.804 7.164 -0.360 RESID 16 (N): N 117.922 117.922 117.707 0.215 RESID 16 (N): HA 4.932 4.932 5.280 -0.348 RESID 16 (N): CA 47.510 47.510 50.100 -2.590 RESID 16 (N): CB 36.512 36.512 41.405 -4.893 RESID 16 (N): H 8.681 8.681 8.211 0.470 RESID 17 (P): HA 4.102 4.102 4.655 -0.553 RESID 17 (P): C 174.773 174.773 176.523 -1.750 RESID 17 (P): CA 61.933 61.933 64.528 -2.595 RESID 17 (P): CB 29.557 29.557 32.422 -2.865 RESID 18 (Q): N 116.462 116.462 116.233 0.229 RESID 18 (Q): HA 4.146 4.146 4.397 -0.251 RESID 18 (Q): C 174.423 174.423 175.871 -1.448 RESID 18 (Q): CA 54.067 54.067 55.894 -1.827 RESID 18 (Q): CB 26.326 26.326 29.713 -3.387 RESID 18 (Q): H 7.934 7.934 8.125 -0.191 RESID 19 (T): N 112.362 112.362 112.389 -0.027 RESID 19 (T): HA 4.176 4.176 4.434 -0.258 RESID 19 (T): C 171.908 171.908 173.440 -1.532 RESID 19 (T): CA 59.509 59.509 61.063 -1.554 RESID 19 (T): CB 66.360 66.360 68.094 -1.734 RESID 19 (T): H 7.723 7.723 7.497 0.226 RESID 20 (E): N 120.326 120.326 120.861 -0.535 RESID 20 (E): HA 3.658 3.658 3.872 -0.213 RESID 20 (E): C 173.311 173.311 175.643 -2.332 RESID 20 (E): CA 53.164 53.164 56.033 -2.869 RESID 20 (E): CB 25.837 25.837 29.299 -3.462 RESID 20 (E): H 7.312 7.312 7.708 -0.396 RESID 21 (E): N 120.796 120.796 120.714 0.082 RESID 21 (E): HA 4.162 4.162 4.571 -0.409 RESID 21 (E): C 173.747 173.747 176.071 -2.324 RESID 21 (E): CA 53.873 53.873 55.955 -2.082 RESID 21 (E): CB 28.445 28.445 30.299 -1.854 RESID 21 (E): H 8.011 8.011 8.334 -0.323 RESID 22 (E): N 121.370 121.370 120.655 0.715 RESID 22 (E): HA 4.393 4.393 4.564 -0.171 RESID 22 (E): C 173.536 173.536 175.176 -1.640 RESID 22 (E): CA 52.982 52.982 55.212 -2.230 RESID 22 (E): CB 28.012 28.012 32.427 -4.415 RESID 22 (E): H 8.039 8.039 7.930 0.109 RESID 23 (V): N 123.340 123.340 122.086 1.254 RESID 23 (V): HA 3.901 3.901 4.428 -0.527 RESID 23 (V): C 175.077 175.077 176.645 -1.568 RESID 23 (V): CA 61.540 61.540 62.530 -0.990 RESID 23 (V): CB 29.361 29.361 32.564 -3.203 RESID 23 (V): H 8.447 8.447 8.294 0.153 RESID 24 (G): N 114.476 114.476 116.320 -1.844 RESID 24 (G): C 173.717 173.717 175.636 -1.919 RESID 24 (G): CA 42.667 42.667 45.292 -2.625 RESID 24 (G): H 9.087 9.087 8.811 0.276 RESID 25 (W): N 121.382 121.382 119.490 1.892 RESID 25 (W): HA 4.214 4.214 4.367 -0.153 RESID 25 (W): C 174.056 174.056 175.503 -1.447 RESID 25 (W): CA 56.093 56.093 56.692 -0.599 RESID 25 (W): CB 25.016 25.016 28.490 -3.474 RESID 26 (D): N 118.789 118.789 122.231 -3.442 RESID 26 (D): HA 3.261 3.261 4.161 -0.900 RESID 26 (D): C 174.709 174.709 177.742 -3.033 RESID 26 (D): CA 52.705 52.705 57.039 -4.334 RESID 26 (D): CB 34.503 34.503 40.490 -5.987 RESID 26 (D): H 7.939 7.939 7.831 0.108 RESID 27 (T): N 118.934 118.934 115.896 3.038 RESID 27 (T): HA 3.552 3.552 4.004 -0.452 RESID 27 (T): C 172.390 172.390 176.752 -4.362 RESID 27 (T): CA 63.307 63.307 66.757 -3.450 RESID 27 (T): CB 65.331 65.331 68.645 -3.314 RESID 27 (T): H 7.103 7.103 7.657 -0.554 RESID 28 (E): N 120.484 120.484 120.650 -0.166 RESID 28 (E): HA 3.978 3.978 4.287 -0.309 RESID 28 (E): C 175.447 175.447 178.653 -3.206 RESID 28 (E): CA 56.760 56.760 58.935 -2.175 RESID 28 (E): CB 26.418 26.418 29.484 -3.066 RESID 28 (E): H 7.473 7.473 8.398 -0.924 RESID 29 (I): N 116.961 116.961 120.200 -3.239 RESID 29 (I): HA 3.773 3.773 3.850 -0.077 RESID 29 (I): C 174.605 174.605 177.759 -3.154 RESID 29 (I): CA 61.243 61.243 65.404 -4.161 RESID 29 (I): CB 35.267 35.267 37.904 -2.637 RESID 29 (I): H 7.113 7.113 7.638 -0.525 RESID 30 (K): N 118.457 118.457 119.089 -0.632 RESID 30 (K): HA 3.430 3.430 3.952 -0.522 RESID 30 (K): C 174.886 174.886 178.401 -3.515 RESID 30 (K): CA 57.872 57.872 59.451 -1.579 RESID 30 (K): CB 29.680 29.680 31.729 -2.049 RESID 30 (K): H 7.480 7.480 8.446 -0.966 RESID 31 (D): N 118.630 118.630 120.166 -1.536 RESID 31 (D): HA 4.233 4.233 4.354 -0.121 RESID 31 (D): C 175.558 175.558 177.812 -2.254 RESID 31 (D): CA 55.137 55.137 57.469 -2.332 RESID 31 (D): CB 36.829 36.829 40.810 -3.981 RESID 31 (D): H 8.334 8.334 7.778 0.556 RESID 32 (D): N 120.576 120.576 120.109 0.467 RESID 32 (D): HA 4.277 4.277 4.592 -0.315 RESID 32 (D): C 176.966 176.966 179.007 -2.041 RESID 32 (D): CA 54.829 54.829 56.946 -2.117 RESID 32 (D): CB 37.331 37.331 40.979 -3.648 RESID 32 (D): H 8.189 8.189 7.849 0.340 RESID 33 (V): N 121.083 121.083 120.516 0.567 RESID 33 (V): HA 3.444 3.444 3.835 -0.391 RESID 33 (V): C 175.529 175.529 177.759 -2.230 RESID 33 (V): CA 64.511 64.511 66.729 -2.218 RESID 33 (V): CB 28.920 28.920 31.938 -3.018 RESID 33 (V): H 8.069 8.069 7.525 0.544 RESID 34 (I): N 122.145 122.145 120.807 1.338 RESID 34 (I): HA 3.272 3.272 3.529 -0.257 RESID 34 (I): C 174.723 174.723 177.913 -3.190 RESID 34 (I): CA 63.723 63.723 66.083 -2.360 RESID 34 (I): CB 35.949 35.949 37.497 -1.548 RESID 34 (I): H 8.887 8.887 7.773 1.114 RESID 35 (E): N 117.927 117.927 118.956 -1.029 RESID 35 (E): HA 3.830 3.830 3.899 -0.069 RESID 35 (E): C 176.747 176.747 179.126 -2.379 RESID 35 (E): CA 57.183 57.183 60.127 -2.944 RESID 35 (E): CB 26.969 26.969 29.144 -2.175 RESID 35 (E): H 8.565 8.565 8.327 0.238 RESID 36 (E): N 117.299 117.299 119.620 -2.321 RESID 36 (E): HA 4.012 4.012 4.038 -0.026 RESID 36 (E): C 176.604 176.604 178.953 -2.349 RESID 36 (E): CA 56.357 56.357 59.414 -3.057 RESID 36 (E): CB 26.612 26.612 29.582 -2.970 RESID 36 (E): H 7.523 7.523 7.754 -0.231 RESID 37 (C): N 116.308 116.308 116.439 -0.131 RESID 37 (C): HA 4.141 4.141 4.226 -0.085 RESID 37 (C): C 175.888 175.888 177.125 -1.237 RESID 37 (C): CA 61.915 61.915 64.315 -2.400 RESID 37 (C): CB 24.513 24.513 27.684 -3.171 RESID 37 (C): H 8.754 8.754 8.258 0.496 RESID 38 (N): N 121.598 121.598 118.336 3.262 RESID 38 (N): HA 4.452 4.452 4.529 -0.077 RESID 38 (N): C 174.340 174.340 176.698 -2.358 RESID 38 (N): CA 52.249 52.249 55.176 -2.927 RESID 38 (N): CB 34.488 34.488 38.192 -3.704 RESID 38 (N): H 8.800 8.800 8.410 0.390 RESID 39 (K): N 119.297 119.297 116.971 2.326 RESID 39 (K): HA 4.002 4.002 3.975 0.027 RESID 39 (K): C 174.388 174.388 176.857 -2.469 RESID 39 (K): CA 55.239 55.239 57.585 -2.346 RESID 39 (K): CB 29.477 29.477 32.203 -2.726 RESID 39 (K): H 7.427 7.427 7.803 -0.376 RESID 40 (H): N 114.421 114.421 115.157 -0.736 RESID 40 (H): HA 4.896 4.896 4.784 0.112 RESID 40 (H): C 171.895 171.895 176.393 -4.498 RESID 40 (H): CA 51.758 51.758 57.030 -5.272 RESID 40 (H): CB 28.775 28.775 32.224 -3.449 RESID 40 (H): H 7.453 7.453 7.658 -0.205 RESID 41 (G): N 106.587 106.587 104.621 1.966 RESID 41 (G): C 171.376 171.376 173.591 -2.215 RESID 41 (G): CA 42.388 42.388 45.270 -2.881 RESID 41 (G): H 7.599 7.599 8.587 -0.988 RESID 42 (G): N 107.066 107.066 108.486 -1.420 RESID 42 (G): C 169.120 169.120 171.950 -2.830 RESID 42 (G): CA 41.518 41.518 44.828 -3.310 RESID 42 (G): H 7.942 7.942 7.928 0.014 RESID 43 (V): N 114.640 114.640 118.543 -3.903 RESID 43 (V): HA 4.527 4.527 4.565 -0.038 RESID 43 (V): C 169.861 169.861 174.725 -4.864 RESID 43 (V): CA 58.404 58.404 58.967 -0.563 RESID 43 (V): CB 31.692 31.692 34.756 -3.064 RESID 43 (V): H 8.679 8.679 8.060 0.619 RESID 44 (I): N 115.792 115.792 120.881 -5.089 RESID 44 (I): HA 4.918 4.918 4.932 -0.014 RESID 44 (I): C 172.246 172.246 174.710 -2.464 RESID 44 (I): CA 57.770 57.770 60.678 -2.908 RESID 44 (I): CB 37.197 37.197 39.953 -2.756 RESID 44 (I): H 8.587 8.587 8.638 -0.051 RESID 45 (H): N 122.684 122.684 117.091 5.593 RESID 45 (H): HA 4.426 4.426 4.801 -0.375 RESID 45 (H): C 168.452 168.452 172.943 -4.491 RESID 45 (H): CA 55.548 55.548 56.000 -0.452 RESID 45 (H): CB 31.632 31.632 33.752 -2.120 RESID 45 (H): H 7.791 7.791 7.598 0.193 RESID 46 (I): N 123.917 123.917 122.956 0.961 RESID 46 (I): HA 5.120 5.120 4.764 0.356 RESID 46 (I): C 170.171 170.171 173.050 -2.879 RESID 46 (I): CA 56.063 56.063 60.074 -4.011 RESID 46 (I): CB 39.753 39.753 41.788 -2.035 RESID 46 (I): H 7.391 7.391 8.292 -0.901 RESID 47 (Y): N 125.750 125.750 127.338 -1.588 RESID 47 (Y): HA 4.370 4.370 4.766 -0.396 RESID 47 (Y): C 171.029 171.029 173.349 -2.320 RESID 47 (Y): CA 54.800 54.800 56.691 -1.891 RESID 47 (Y): CB 39.851 39.851 40.505 -0.654 RESID 47 (Y): H 9.055 9.055 9.035 0.020 RESID 48 (V): N 129.720 129.720 129.334 0.386 RESID 48 (V): HA 3.869 3.869 3.855 0.014 RESID 48 (V): C 170.949 170.949 174.797 -3.848 RESID 48 (V): CA 59.328 59.328 62.946 -3.618 RESID 48 (V): CB 29.022 29.022 31.252 -2.230 RESID 48 (V): H 8.290 8.290 8.403 -0.113 RESID 49 (D): N 125.287 125.287 129.215 -3.928 RESID 49 (D): HA 4.703 4.703 4.440 0.263 RESID 49 (D): C 173.851 173.851 176.289 -2.438 RESID 49 (D): CA 50.349 50.349 52.440 -2.091 RESID 49 (D): CB 38.139 38.139 40.602 -2.463 RESID 49 (D): H 8.274 8.274 7.984 0.290 RESID 50 (K): N 125.099 125.099 125.407 -0.308 RESID 50 (K): HA 4.096 4.096 3.840 0.256 RESID 50 (K): C 173.120 173.120 177.324 -4.204 RESID 50 (K): CA 56.284 56.284 59.123 -2.839 RESID 50 (K): CB 29.763 29.763 32.152 -2.389 RESID 50 (K): H 8.090 8.090 7.761 0.329 RESID 51 (N): N 114.422 114.422 116.005 -1.583 RESID 51 (N): HA 4.931 4.931 4.822 0.109 RESID 51 (N): C 172.685 172.685 175.902 -3.217 RESID 51 (N): CA 50.744 50.744 53.662 -2.918 RESID 51 (N): CB 37.036 37.036 38.950 -1.914 RESID 51 (N): H 8.272 8.272 7.960 0.312 RESID 52 (S): N 115.013 115.013 115.899 -0.886 RESID 52 (S): HA 4.410 4.410 4.492 -0.082 RESID 52 (S): C 172.628 172.628 174.109 -1.481 RESID 52 (S): CA 55.035 55.035 58.984 -3.949 RESID 52 (S): CB 61.604 61.604 64.564 -2.960 RESID 52 (S): H 7.920 7.920 7.935 -0.015 RESID 53 (A): N 129.163 129.163 121.922 7.241 RESID 53 (A): HA 4.088 4.088 4.533 -0.445 RESID 53 (A): C 175.951 175.951 177.387 -1.436 RESID 53 (A): CA 51.409 51.409 52.549 -1.140 RESID 53 (A): CB 15.878 15.878 20.393 -4.515 RESID 53 (A): H 8.837 8.837 8.604 0.233 RESID 54 (Q): N 113.081 113.081 117.933 -4.852 RESID 54 (Q): HA 4.202 4.202 4.399 -0.197 RESID 54 (Q): C 173.388 173.388 174.933 -1.545 RESID 54 (Q): CA 52.993 52.993 54.464 -1.471 RESID 54 (Q): CB 26.360 26.360 30.298 -3.938 RESID 54 (Q): H 7.836 7.836 8.430 -0.594 RESID 55 (G): N 108.967 108.967 107.593 1.374 RESID 55 (G): CA 45.087 45.087 44.686 0.401 RESID 55 (G): H 7.191 7.191 8.361 -1.170 RESID 56 (N): N 114.505 114.505 118.200 -3.695 RESID 56 (N): HA 5.520 5.520 5.201 0.319 RESID 56 (N): C 172.166 172.166 173.924 -1.758 RESID 56 (N): CA 50.462 50.462 53.092 -2.630 RESID 56 (N): CB 38.400 38.400 41.423 -3.023 RESID 56 (N): H 7.614 7.614 7.611 0.003 RESID 57 (V): N 119.859 119.859 120.191 -0.332 RESID 57 (V): HA 4.692 4.692 4.579 0.113 RESID 57 (V): C 170.667 170.667 173.817 -3.150 RESID 57 (V): CA 58.163 58.163 59.878 -1.715 RESID 57 (V): CB 33.663 33.663 35.544 -1.881 RESID 57 (V): H 8.354 8.354 7.721 0.633 RESID 58 (Y): N 128.478 128.478 126.894 1.584 RESID 58 (Y): HA 4.937 4.937 5.083 -0.146 RESID 58 (Y): C 170.605 170.605 174.425 -3.820 RESID 58 (Y): CA 55.354 55.354 57.836 -2.482 RESID 58 (Y): CB 37.775 37.775 41.127 -3.352 RESID 58 (Y): H 9.275 9.275 8.954 0.321 RESID 59 (V): N 123.117 123.117 119.767 3.350 RESID 59 (V): HA 4.462 4.462 4.699 -0.237 RESID 59 (V): C 170.875 170.875 173.535 -2.660 RESID 59 (V): CA 58.527 58.527 60.086 -1.559 RESID 59 (V): CB 32.611 32.611 35.348 -2.737 RESID 59 (V): H 8.860 8.860 8.641 0.219 RESID 60 (K): N 123.266 123.266 128.375 -5.109 RESID 60 (K): HA 4.745 4.745 4.827 -0.082 RESID 60 (K): C 173.399 173.399 174.932 -1.533 RESID 60 (K): CA 52.207 52.207 55.448 -3.241 RESID 60 (K): CB 34.244 34.244 35.921 -1.677 RESID 60 (K): H 8.668 8.668 8.769 -0.101 RESID 61 (C): N 125.267 125.267 125.873 -0.606 RESID 61 (C): HA 4.740 4.740 4.928 -0.188 RESID 61 (C): CA 56.393 56.393 55.973 0.420 RESID 61 (C): CB 27.416 27.416 28.873 -1.457 RESID 61 (C): H 9.207 9.207 8.950 0.257 RESID 62 (P): HA 4.266 4.266 4.460 -0.194 RESID 62 (P): C 171.443 171.443 176.065 -4.622 RESID 62 (P): CA 61.167 61.167 64.062 -2.895 RESID 62 (P): CB 29.450 29.450 32.203 -2.753 RESID 63 (S): N 108.558 108.558 111.741 -3.183 RESID 63 (S): HA 4.606 4.606 4.745 -0.139 RESID 63 (S): C 171.147 171.147 174.529 -3.382 RESID 63 (S): CA 53.259 53.259 56.490 -3.231 RESID 63 (S): CB 63.378 63.378 66.559 -3.181 RESID 63 (S): H 6.990 6.990 7.615 -0.625 RESID 64 (I): N 122.885 122.885 122.585 0.300 RESID 64 (I): HA 3.462 3.462 3.890 -0.428 RESID 64 (I): C 174.204 174.204 177.641 -3.437 RESID 64 (I): CA 62.955 62.955 64.874 -1.919 RESID 64 (I): CB 35.297 35.297 37.727 -2.429 RESID 64 (I): H 8.786 8.786 9.048 -0.262 RESID 65 (A): N 120.653 120.653 123.210 -2.557 RESID 65 (A): HA 3.890 3.890 3.976 -0.086 RESID 65 (A): C 177.926 177.926 179.064 -1.138 RESID 65 (A): CA 52.772 52.772 55.220 -2.448 RESID 65 (A): CB 15.552 15.552 17.825 -2.273 RESID 65 (A): H 8.287 8.287 8.495 -0.208 RESID 66 (A): N 119.802 119.802 120.977 -1.175 RESID 66 (A): HA 4.344 4.344 3.984 0.360 RESID 66 (A): C 176.063 176.063 179.164 -3.101 RESID 66 (A): CA 52.108 52.108 54.905 -2.797 RESID 66 (A): CB 16.106 16.106 18.447 -2.341 RESID 66 (A): H 7.952 7.952 7.597 0.355 RESID 67 (A): N 121.626 121.626 122.254 -0.628 RESID 67 (A): HA 4.398 4.398 4.039 0.359 RESID 67 (A): C 175.824 175.824 179.289 -3.465 RESID 67 (A): CA 53.135 53.135 54.651 -1.516 RESID 67 (A): CB 17.020 17.020 18.325 -1.305 RESID 67 (A): H 7.332 7.332 7.386 -0.054 RESID 68 (I): N 117.793 117.793 120.220 -2.427 RESID 68 (I): HA 4.185 4.185 3.627 0.558 RESID 68 (I): C 176.163 176.163 178.025 -1.862 RESID 68 (I): CA 61.323 61.323 65.486 -4.163 RESID 68 (I): CB 36.657 36.657 37.878 -1.221 RESID 68 (I): H 8.655 8.655 8.495 0.160 RESID 69 (A): N 119.051 119.051 120.235 -1.184 RESID 69 (A): HA 3.836 3.836 3.877 -0.041 RESID 69 (A): C 177.325 177.325 179.332 -2.007 RESID 69 (A): CA 51.781 51.781 54.929 -3.148 RESID 69 (A): CB 15.767 15.767 17.936 -2.169 RESID 69 (A): H 7.377 7.377 8.038 -0.661 RESID 70 (A): N 121.378 121.378 122.425 -1.047 RESID 70 (A): HA 3.544 3.544 3.941 -0.397 RESID 70 (A): C 176.012 176.012 179.028 -3.016 RESID 70 (A): CA 52.966 52.966 54.475 -1.509 RESID 70 (A): CB 16.740 16.740 18.304 -1.564 RESID 70 (A): H 7.798 7.798 7.594 0.204 RESID 71 (V): N 119.944 119.944 118.556 1.388 RESID 71 (V): HA 2.524 2.524 3.186 -0.662 RESID 71 (V): C 175.408 175.408 178.230 -2.822 RESID 71 (V): CA 64.993 64.993 66.483 -1.490 RESID 71 (V): CB 28.184 28.184 30.760 -2.576 RESID 71 (V): H 8.662 8.662 8.089 0.573 RESID 72 (N): N 114.981 114.981 118.110 -3.129 RESID 72 (N): HA 4.244 4.244 4.374 -0.130 RESID 72 (N): C 174.490 174.490 176.478 -1.988 RESID 72 (N): CA 52.776 52.776 55.793 -3.017 RESID 72 (N): CB 35.394 35.394 37.942 -2.548 RESID 72 (N): H 8.061 8.061 8.480 -0.419 RESID 73 (A): N 120.308 120.308 120.488 -0.180 RESID 73 (A): HA 4.162 4.162 4.029 0.133 RESID 73 (A): C 176.245 176.245 178.399 -2.154 RESID 73 (A): CA 51.058 51.058 53.964 -2.906 RESID 73 (A): CB 17.457 17.457 18.953 -1.496 RESID 73 (A): H 7.230 7.230 7.507 -0.277 RESID 74 (L): N 118.156 118.156 115.880 2.276 RESID 74 (L): HA 4.021 4.021 4.443 -0.422 RESID 74 (L): C 173.863 173.863 177.184 -3.321 RESID 74 (L): CA 53.853 53.853 55.894 -2.041 RESID 74 (L): CB 41.552 41.552 43.120 -1.568 RESID 74 (L): H 7.856 7.856 7.653 0.203 RESID 75 (H): N 117.126 117.126 118.465 -1.339 RESID 75 (H): HA 3.830 3.830 4.303 -0.473 RESID 75 (H): C 174.851 174.851 176.303 -1.452 RESID 75 (H): CA 56.621 56.621 58.073 -1.452 RESID 75 (H): CB 28.299 28.299 29.549 -1.250 RESID 75 (H): H 8.434 8.434 7.981 0.453 RESID 76 (G): N 116.761 116.761 116.204 0.557 RESID 76 (G): CA 42.221 42.221 44.560 -2.339 RESID 76 (G): H 8.418 8.418 8.802 -0.384 RESID 77 (R): N 120.430 120.430 120.042 0.388 RESID 77 (R): HA 4.248 4.248 4.346 -0.098 RESID 77 (R): C 173.536 173.536 174.889 -1.353 RESID 77 (R): CA 53.029 53.029 55.582 -2.553 RESID 77 (R): CB 29.058 29.058 31.760 -2.702 RESID 77 (R): H 7.385 7.385 7.863 -0.478 RESID 78 (W): N 122.989 122.989 120.172 2.817 RESID 78 (W): HA 4.941 4.941 5.108 -0.167 RESID 78 (W): C 173.888 173.888 176.329 -2.441 RESID 78 (W): CA 54.234 54.234 56.721 -2.487 RESID 78 (W): CB 26.923 26.923 30.173 -3.250 RESID 78 (W): H 8.463 8.463 8.404 0.059 RESID 79 (F): N 126.899 126.899 123.347 3.552 RESID 79 (F): HA 4.637 4.637 4.478 0.159 RESID 79 (F): C 171.696 171.696 177.939 -6.243 RESID 79 (F): CA 54.624 54.624 57.986 -3.362 RESID 79 (F): CB 39.577 39.577 41.239 -1.662 RESID 79 (F): H 9.500 9.500 9.057 0.443 RESID 80 (A): N 130.285 130.285 123.927 6.358 RESID 80 (A): HA 3.705 3.705 4.124 -0.419 RESID 80 (A): C 174.560 174.560 177.668 -3.108 RESID 80 (A): CA 49.993 49.993 54.227 -4.234 RESID 80 (A): CB 14.479 14.479 18.475 -3.996 RESID 80 (A): H 8.840 8.840 8.591 0.249 RESID 81 (G): N 102.771 102.771 103.724 -0.953 RESID 81 (G): C 171.087 171.087 173.338 -2.251 RESID 81 (G): CA 42.891 42.891 45.273 -2.382 RESID 81 (G): H 8.268 8.268 8.395 -0.127 RESID 82 (K): N 120.307 120.307 118.664 1.643 RESID 82 (K): HA 4.469 4.469 4.828 -0.359 RESID 82 (K): C 170.688 170.688 174.238 -3.550 RESID 82 (K): CA 52.029 52.029 54.653 -2.624 RESID 82 (K): CB 32.776 32.776 34.556 -1.780 RESID 82 (K): H 7.791 7.791 7.979 -0.188 RESID 83 (M): N 121.212 121.212 119.764 1.448 RESID 83 (M): HA 3.871 3.871 4.068 -0.197 RESID 83 (M): C 173.474 173.474 175.504 -2.030 RESID 83 (M): CA 51.968 51.968 55.739 -3.771 RESID 83 (M): CB 30.275 30.275 33.300 -3.025 RESID 83 (M): H 7.953 7.953 8.445 -0.492 RESID 84 (I): N 128.512 128.512 119.650 8.862 RESID 84 (I): HA 4.230 4.230 4.512 -0.282 RESID 84 (I): C 173.459 173.459 174.796 -1.337 RESID 84 (I): CA 58.832 58.832 58.815 0.017 RESID 84 (I): CB 36.088 36.088 40.164 -4.076 RESID 84 (I): H 8.683 8.683 8.628 0.055 RESID 85 (T): N 115.456 115.456 117.479 -2.023 RESID 85 (T): HA 4.825 4.825 5.318 -0.493 RESID 85 (T): CA 56.520 56.520 59.359 -2.839 RESID 85 (T): CB 68.803 68.803 72.036 -3.233 RESID 85 (T): H 7.318 7.318 8.714 -1.396 RESID 86 (A): N 128.004 128.004 124.871 3.133 RESID 86 (A): HA 5.542 5.542 5.385 0.157 RESID 86 (A): C 173.070 173.070 175.261 -2.191 RESID 86 (A): CA 47.491 47.491 50.118 -2.627 RESID 86 (A): CB 22.241 22.241 22.055 0.186 RESID 86 (A): H 10.712 10.712 7.995 2.717 RESID 87 (A): N 122.902 122.902 120.590 2.312 RESID 87 (A): HA 4.499 4.499 4.736 -0.237 RESID 87 (A): C 173.781 173.781 174.785 -1.004 RESID 87 (A): CA 47.989 47.989 51.717 -3.728 RESID 87 (A): CB 19.981 19.981 21.351 -1.369 RESID 87 (A): H 8.413 8.413 8.299 0.114 RESID 88 (Y): N 120.267 120.267 119.245 1.022 RESID 88 (Y): HA 4.723 4.723 5.007 -0.284 RESID 88 (Y): C 173.615 173.615 176.713 -3.098 RESID 88 (Y): CA 57.556 57.556 57.534 0.022 RESID 88 (Y): CB 36.474 36.474 39.584 -3.110 RESID 88 (Y): H 8.311 8.311 8.695 -0.384 RESID 89 (V): N 123.298 123.298 115.964 7.334 RESID 89 (V): HA 4.696 4.696 4.837 -0.141 RESID 89 (V): CA 55.899 55.899 58.271 -2.372 RESID 89 (V): CB 33.445 33.445 33.450 -0.006 RESID 89 (V): H 8.420 8.420 8.554 -0.134 RESID 90 (P): HA 4.450 4.450 4.711 -0.261 RESID 90 (P): CA 60.310 60.310 62.938 -2.628 RESID 90 (P): CB 30.489 30.489 31.800 -1.311 RESID 91 (L): N 126.649 126.649 127.698 -1.049 RESID 91 (L): HA 3.975 3.975 4.202 -0.227 RESID 91 (L): CA 56.691 56.691 59.566 -2.875 RESID 91 (L): CB 37.139 37.139 39.848 -2.709 RESID 91 (L): H 8.997 8.997 8.960 0.037 RESID 92 (P): HA 4.211 4.211 4.462 -0.251 RESID 92 (P): C 177.175 177.175 178.894 -1.719 RESID 92 (P): CA 63.104 63.104 66.103 -2.999 RESID 92 (P): CB 27.973 27.973 31.180 -3.207 RESID 93 (T): N 112.839 112.839 115.896 -3.057 RESID 93 (T): HA 3.827 3.827 4.114 -0.287 RESID 93 (T): C 172.669 172.669 176.451 -3.782 RESID 93 (T): CA 63.096 63.096 66.596 -3.500 RESID 93 (T): CB 65.968 65.968 68.661 -2.693 RESID 93 (T): H 6.528 6.528 7.645 -1.117 RESID 94 (Y): N 125.195 125.195 123.949 1.246 RESID 94 (Y): HA 3.515 3.515 4.007 -0.492 RESID 94 (Y): C 174.953 174.953 177.546 -2.593 RESID 94 (Y): CA 60.012 60.012 62.383 -2.372 RESID 94 (Y): CB 37.588 37.588 38.289 -0.701 RESID 94 (Y): H 8.263 8.263 8.246 0.017 RESID 95 (H): N 114.994 114.994 117.456 -2.462 RESID 95 (H): HA 4.187 4.187 4.503 -0.316 RESID 95 (H): C 173.780 173.780 176.982 -3.202 RESID 95 (H): CA 53.471 53.471 59.340 -5.869 RESID 95 (H): CB 26.528 26.528 29.688 -3.160 RESID 95 (H): H 8.529 8.529 8.335 0.194 RESID 96 (N): N 116.599 116.599 117.416 -0.817 RESID 96 (N): HA 4.315 4.315 4.532 -0.217 RESID 96 (N): C 175.849 175.849 177.011 -1.162 RESID 96 (N): CA 52.814 52.814 55.198 -2.384 RESID 96 (N): CB 36.453 36.453 38.721 -2.268 RESID 96 (N): H 7.343 7.343 7.833 -0.490 RESID 97 (L): N 119.316 119.316 118.557 0.759 RESID 97 (L): HA 3.406 3.406 3.735 -0.329 RESID 97 (L): CA 54.399 54.399 56.911 -2.512 RESID 97 (L): CB 39.614 39.614 42.034 -2.420 RESID 97 (L): H 7.299 7.299 7.678 -0.379 RESID 98 (F): N 113.688 113.688 115.587 -1.899 RESID 98 (F): HA 4.696 4.696 4.794 -0.098 RESID 98 (F): CA 54.399 54.399 54.458 -0.059 RESID 98 (F): CB 35.380 35.380 38.380 -3.001 RESID 98 (F): H 7.795 7.795 8.084 -0.289 RESID 99 (P): HA 4.430 4.430 4.493 -0.063 RESID 99 (P): C 176.469 176.469 178.583 -2.114 RESID 99 (P): CA 63.174 63.174 65.193 -2.019 RESID 99 (P): CB 28.822 28.822 32.513 -3.691 RESID 100 (D): N 115.482 115.482 118.680 -3.198 RESID 100 (D): HA 4.306 4.306 4.307 -0.001 RESID 100 (D): C 174.886 174.886 178.483 -3.597 RESID 100 (D): CA 53.064 53.064 58.098 -5.034 RESID 100 (D): CB 36.736 36.736 39.912 -3.176 RESID 100 (D): H 8.897 8.897 8.877 0.020 RESID 101 (S): N 114.743 114.743 112.269 2.474 RESID 101 (S): HA 3.876 3.876 4.065 -0.189 RESID 101 (S): C 173.539 173.539 175.566 -2.027 RESID 101 (S): CA 58.183 58.183 60.336 -2.153 RESID 101 (S): CB 61.403 61.403 62.139 -0.736 RESID 101 (S): H 8.057 8.057 8.374 -0.317 RESID 102 (M): N 122.103 122.103 115.944 6.159 RESID 102 (M): HA 3.340 3.340 4.418 -1.078 RESID 102 (M): C 174.488 174.488 177.123 -2.635 RESID 102 (M): CA 56.606 56.606 58.041 -1.435 RESID 102 (M): CB 31.312 31.312 33.376 -2.064 RESID 102 (M): H 7.319 7.319 8.117 -0.798 RESID 103 (T): N 104.780 104.780 110.487 -5.707 RESID 103 (T): HA 4.318 4.318 4.424 -0.106 RESID 103 (T): C 171.121 171.121 174.802 -3.681 RESID 103 (T): CA 57.203 57.203 61.336 -4.133 RESID 103 (T): CB 65.753 65.753 69.569 -3.816 RESID 103 (T): H 7.216 7.216 7.750 -0.534 RESID 104 (A): N 125.795 125.795 124.760 1.035 RESID 104 (A): HA 4.347 4.347 4.304 0.043 RESID 104 (A): C 174.370 174.370 176.905 -2.535 RESID 104 (A): CA 50.244 50.244 52.981 -2.737 RESID 104 (A): CB 16.077 16.077 18.379 -2.302 RESID 104 (A): H 6.605 6.605 7.412 -0.807 RESID 105 (T): N 111.482 111.482 116.915 -5.433 RESID 105 (T): HA 4.390 4.390 4.349 0.041 RESID 105 (T): C 171.563 171.563 174.833 -3.270 RESID 105 (T): CA 58.977 58.977 62.291 -3.314 RESID 105 (T): CB 68.537 68.537 69.366 -0.829 RESID 105 (T): H 8.698 8.698 8.523 0.175 RESID 106 (Q): N 123.003 123.003 121.943 1.060 RESID 106 (Q): HA 4.294 4.294 4.279 0.015 RESID 106 (Q): C 172.973 172.973 175.417 -2.444 RESID 106 (Q): CA 52.710 52.710 55.645 -2.935 RESID 106 (Q): CB 27.282 27.282 28.907 -1.625 RESID 106 (Q): H 7.944 7.944 8.026 -0.082 RESID 107 (L): N 124.765 124.765 124.815 -0.050 RESID 107 (L): HA 4.328 4.328 4.310 0.018 RESID 107 (L): C 174.110 174.110 177.061 -2.951 RESID 107 (L): CA 52.798 52.798 55.389 -2.591 RESID 107 (L): CB 37.829 37.829 42.697 -4.867 RESID 107 (L): H 8.390 8.390 8.487 -0.097 RESID 108 (L): N 122.332 122.332 122.015 0.317 RESID 108 (L): HA 4.259 4.259 4.730 -0.471 RESID 108 (L): C 173.870 173.870 175.487 -1.617 RESID 108 (L): CA 52.092 52.092 54.016 -1.924 RESID 108 (L): CB 39.253 39.253 43.734 -4.481 RESID 108 (L): H 8.480 8.480 8.679 -0.199 RESID 109 (V): N 115.421 115.421 116.388 -0.967 RESID 109 (V): HA 4.444 4.444 4.494 -0.050 RESID 109 (V): CA 55.640 55.640 58.297 -2.657 RESID 109 (V): CB 31.153 31.153 32.226 -1.073 RESID 109 (V): H 8.007 8.007 8.108 -0.101 RESID 110 (P): HA 4.361 4.361 4.640 -0.279 RESID 110 (P): C 173.778 173.778 175.922 -2.144 RESID 110 (P): CA 59.737 59.737 62.330 -2.593 RESID 110 (P): CB 29.710 29.710 32.902 -3.192 RESID 111 (S): N 120.434 120.434 115.241 5.193 RESID 111 (S): HA 4.139 4.139 4.548 -0.409 RESID 111 (S): C 172.475 172.475 174.237 -1.762 RESID 111 (S): CA 57.674 57.674 58.723 -1.049 RESID 111 (S): CB 60.580 60.580 65.159 -4.579 RESID 111 (S): H 9.945 9.945 9.318 0.627 RESID 112 (R): N 121.013 121.013 121.152 -0.139 RESID 112 (R): HA 4.253 4.253 4.459 -0.206 RESID 112 (R): C 172.216 172.216 173.795 -1.579 RESID 112 (R): CA 53.071 53.071 56.469 -3.398 RESID 112 (R): CB 27.963 27.963 31.957 -3.994 RESID 112 (R): H 7.861 7.861 8.770 -0.909 N HA C CA CB H RESID 3 (P): ----- -0.024 -2.270 -2.984 -1.247 ----- RESID 4 (L): -3.678 -0.362 -2.662 -2.338 -2.737 0.202 RESID 5 (A): -5.635 -1.869 -2.639 -3.079 -1.521 -1.080 RESID 6 (T): -1.964 -0.317 -6.258 -3.196 -2.262 -1.448 RESID 7 (Q): -6.879 -0.122 -3.342 -2.079 0.770 -0.328 RESID 8 (C): 1.650 0.617 -2.518 -3.920 -2.020 1.043 RESID 9 (F): -0.533 0.156 -4.580 -2.066 -1.781 1.293 RESID 10 (Q): 3.270 -0.135 -0.913 -3.997 -2.607 0.397 RESID 11 (L): 9.208 0.178 -3.367 -3.094 -3.101 1.461 RESID 12 (S): 2.661 0.078 -3.048 -3.922 -0.088 0.405 RESID 13 (N): -3.455 -0.573 -3.159 -2.780 -5.577 0.234 RESID 14 (M): -5.430 -0.071 -3.612 -3.490 -2.882 0.161 RESID 15 (F): -3.380 -0.163 -3.209 -3.250 -3.470 -0.360 RESID 16 (N): 0.215 -0.348 ----- -2.590 -4.893 0.470 RESID 17 (P): ----- -0.553 -1.750 -2.595 -2.865 ----- RESID 18 (Q): 0.229 -0.251 -1.448 -1.827 -3.387 -0.191 RESID 19 (T): -0.027 -0.258 -1.532 -1.554 -1.734 0.226 RESID 20 (E): -0.535 -0.213 -2.332 -2.869 -3.462 -0.396 RESID 21 (E): 0.082 -0.409 -2.324 -2.082 -1.854 -0.323 RESID 22 (E): 0.715 -0.171 -1.640 -2.230 -4.415 0.109 RESID 23 (V): 1.254 -0.527 -1.568 -0.990 -3.203 0.153 RESID 24 (G): -1.844 ----- -1.919 -2.625 ----- 0.276 RESID 25 (W): 1.892 -0.153 -1.447 -0.599 -3.474 ----- RESID 26 (D): -3.442 -0.900 -3.033 -4.334 -5.987 0.108 RESID 27 (T): 3.038 -0.452 -4.362 -3.450 -3.314 -0.554 RESID 28 (E): -0.166 -0.309 -3.206 -2.175 -3.066 -0.924 RESID 29 (I): -3.239 -0.077 -3.154 -4.161 -2.637 -0.525 RESID 30 (K): -0.632 -0.522 -3.515 -1.579 -2.049 -0.966 RESID 31 (D): -1.536 -0.121 -2.254 -2.332 -3.981 0.556 RESID 32 (D): 0.467 -0.315 -2.041 -2.117 -3.648 0.340 RESID 33 (V): 0.567 -0.391 -2.230 -2.218 -3.018 0.544 RESID 34 (I): 1.338 -0.257 -3.190 -2.360 -1.548 1.114 RESID 35 (E): -1.029 -0.069 -2.379 -2.944 -2.175 0.238 RESID 36 (E): -2.321 -0.026 -2.349 -3.057 -2.970 -0.231 RESID 37 (C): -0.131 -0.085 -1.237 -2.400 -3.171 0.496 RESID 38 (N): 3.262 -0.077 -2.358 -2.927 -3.704 0.390 RESID 39 (K): 2.326 0.027 -2.469 -2.346 -2.726 -0.376 RESID 40 (H): -0.736 0.112 -4.498 -5.272 -3.449 -0.205 RESID 41 (G): 1.966 ----- -2.215 -2.881 ----- -0.988 RESID 42 (G): -1.420 ----- -2.830 -3.310 ----- 0.014 RESID 43 (V): -3.903 -0.038 -4.864 -0.563 -3.064 0.619 RESID 44 (I): -5.089 -0.014 -2.464 -2.908 -2.756 -0.051 RESID 45 (H): 5.593 -0.375 -4.491 -0.452 -2.120 0.193 RESID 46 (I): 0.961 0.356 -2.879 -4.011 -2.035 -0.901 RESID 47 (Y): -1.588 -0.396 -2.320 -1.891 -0.654 0.020 RESID 48 (V): 0.386 0.014 -3.848 -3.618 -2.230 -0.113 RESID 49 (D): -3.928 0.263 -2.438 -2.091 -2.463 0.290 RESID 50 (K): -0.308 0.256 -4.204 -2.839 -2.389 0.329 RESID 51 (N): -1.583 0.109 -3.217 -2.918 -1.914 0.312 RESID 52 (S): -0.886 -0.082 -1.481 -3.949 -2.960 -0.015 RESID 53 (A): 7.241 -0.445 -1.436 -1.140 -4.515 0.233 RESID 54 (Q): -4.852 -0.197 -1.545 -1.471 -3.938 -0.594 RESID 55 (G): 1.374 ----- ----- 0.401 ----- -1.170 RESID 56 (N): -3.695 0.319 -1.758 -2.630 -3.023 0.003 RESID 57 (V): -0.332 0.113 -3.150 -1.715 -1.881 0.633 RESID 58 (Y): 1.584 -0.146 -3.820 -2.482 -3.352 0.321 RESID 59 (V): 3.350 -0.237 -2.660 -1.559 -2.737 0.219 RESID 60 (K): -5.109 -0.082 -1.533 -3.241 -1.677 -0.101 RESID 61 (C): -0.606 -0.188 ----- 0.420 -1.457 0.257 RESID 62 (P): ----- -0.194 -4.622 -2.895 -2.753 ----- RESID 63 (S): -3.183 -0.139 -3.382 -3.231 -3.181 -0.625 RESID 64 (I): 0.300 -0.428 -3.437 -1.919 -2.429 -0.262 RESID 65 (A): -2.557 -0.086 -1.138 -2.448 -2.273 -0.208 RESID 66 (A): -1.175 0.360 -3.101 -2.797 -2.341 0.355 RESID 67 (A): -0.628 0.359 -3.465 -1.516 -1.305 -0.054 RESID 68 (I): -2.427 0.558 -1.862 -4.163 -1.221 0.160 RESID 69 (A): -1.184 -0.041 -2.007 -3.148 -2.169 -0.661 RESID 70 (A): -1.047 -0.397 -3.016 -1.509 -1.564 0.204 RESID 71 (V): 1.388 -0.662 -2.822 -1.490 -2.576 0.573 RESID 72 (N): -3.129 -0.130 -1.988 -3.017 -2.548 -0.419 RESID 73 (A): -0.180 0.133 -2.154 -2.906 -1.496 -0.277 RESID 74 (L): 2.276 -0.422 -3.321 -2.041 -1.568 0.203 RESID 75 (H): -1.339 -0.473 -1.452 -1.452 -1.250 0.453 RESID 76 (G): 0.557 ----- ----- -2.339 ----- -0.384 RESID 77 (R): 0.388 -0.098 -1.353 -2.553 -2.702 -0.478 RESID 78 (W): 2.817 -0.167 -2.441 -2.487 -3.250 0.059 RESID 79 (F): 3.552 0.159 -6.243 -3.362 -1.662 0.443 RESID 80 (A): 6.358 -0.419 -3.108 -4.234 -3.996 0.249 RESID 81 (G): -0.953 ----- -2.251 -2.382 ----- -0.127 RESID 82 (K): 1.643 -0.359 -3.550 -2.624 -1.780 -0.188 RESID 83 (M): 1.448 -0.197 -2.030 -3.771 -3.025 -0.492 RESID 84 (I): 8.862 -0.282 -1.337 0.017 -4.076 0.055 RESID 85 (T): -2.023 -0.493 ----- -2.839 -3.233 -1.396 RESID 86 (A): 3.133 0.157 -2.191 -2.627 0.186 2.717 RESID 87 (A): 2.312 -0.237 -1.004 -3.728 -1.369 0.114 RESID 88 (Y): 1.022 -0.284 -3.098 0.022 -3.110 -0.384 RESID 89 (V): 7.334 -0.141 ----- -2.372 -0.006 -0.134 RESID 90 (P): ----- -0.261 ----- -2.628 -1.311 ----- RESID 91 (L): -1.049 -0.227 ----- -2.875 -2.709 0.037 RESID 92 (P): ----- -0.251 -1.719 -2.999 -3.207 ----- RESID 93 (T): -3.057 -0.287 -3.782 -3.500 -2.693 -1.117 RESID 94 (Y): 1.246 -0.492 -2.593 -2.372 -0.701 0.017 RESID 95 (H): -2.462 -0.316 -3.202 -5.869 -3.160 0.194 RESID 96 (N): -0.817 -0.217 -1.162 -2.384 -2.268 -0.490 RESID 97 (L): 0.759 -0.329 ----- -2.512 -2.420 -0.379 RESID 98 (F): -1.899 -0.098 ----- -0.059 -3.001 -0.289 RESID 99 (P): ----- -0.063 -2.114 -2.019 -3.691 ----- RESID 100 (D): -3.198 -0.001 -3.597 -5.034 -3.176 0.020 RESID 101 (S): 2.474 -0.189 -2.027 -2.153 -0.736 -0.317 RESID 102 (M): 6.159 -1.078 -2.635 -1.435 -2.064 -0.798 RESID 103 (T): -5.707 -0.106 -3.681 -4.133 -3.816 -0.534 RESID 104 (A): 1.035 0.043 -2.535 -2.737 -2.302 -0.807 RESID 105 (T): -5.433 0.041 -3.270 -3.314 -0.829 0.175 RESID 106 (Q): 1.060 0.015 -2.444 -2.935 -1.625 -0.082 RESID 107 (L): -0.050 0.018 -2.951 -2.591 -4.867 -0.097 RESID 108 (L): 0.317 -0.471 -1.617 -1.924 -4.481 -0.199 RESID 109 (V): -0.967 -0.050 ----- -2.657 -1.073 -0.101 RESID 110 (P): ----- -0.279 -2.144 -2.593 -3.192 ----- RESID 111 (S): 5.193 -0.409 -1.762 -1.049 -4.579 0.627 RESID 112 (R): -0.139 -0.206 -1.579 -3.398 -3.994 -0.909 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 104 Average Difference: 0.050 +/- 3.117 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 105 Average Difference: 0.181 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 2.862 ppm Count: 99 Average Difference: 2.668 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 2.801 ppm Count: 111 Average Difference: 2.574 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 2.871 ppm Count: 105 Average Difference: 2.609 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 103 Average Difference: 0.034 +/- 0.599 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 123.526 2.193 RESID 2 (Q): HA 4.571 4.571 4.688 -0.117 RESID 2 (Q): CA 50.502 50.502 53.798 -3.296 RESID 2 (Q): CB 26.254 26.254 29.494 -3.240 RESID 2 (Q): H 8.471 8.471 8.373 0.098 RESID 3 (P): HA 4.311 4.311 4.570 -0.259 RESID 3 (P): C 173.634 173.634 175.647 -2.013 RESID 3 (P): CA 60.349 60.349 63.002 -2.654 RESID 3 (P): CB 29.678 29.678 30.406 -0.728 RESID 4 (L): N 122.253 122.253 115.274 6.979 RESID 4 (L): HA 4.133 4.133 4.731 -0.598 RESID 4 (L): C 172.946 172.946 175.086 -2.140 RESID 4 (L): CA 51.900 51.900 54.922 -3.022 RESID 4 (L): CB 39.711 39.711 41.734 -2.023 RESID 4 (L): H 7.912 7.912 7.725 0.187 RESID 5 (A): N 122.619 122.619 123.637 -1.018 RESID 5 (A): HA 2.385 2.385 4.863 -2.478 RESID 5 (A): C 174.164 174.164 176.547 -2.383 RESID 5 (A): CA 49.205 49.205 51.772 -2.567 RESID 5 (A): CB 17.058 17.058 19.014 -1.956 RESID 5 (A): H 7.415 7.415 7.911 -0.496 RESID 6 (T): N 112.768 112.768 113.452 -0.684 RESID 6 (T): HA 4.393 4.393 4.771 -0.378 RESID 6 (T): C 168.908 168.908 175.356 -6.448 RESID 6 (T): CA 56.371 56.371 59.722 -3.352 RESID 6 (T): CB 68.874 68.874 71.228 -2.354 RESID 6 (T): H 6.601 6.601 7.870 -1.269 RESID 7 (Q): N 111.707 111.707 118.481 -6.774 RESID 7 (Q): HA 4.344 4.344 4.380 -0.036 RESID 7 (Q): C 171.068 171.068 174.874 -3.806 RESID 7 (Q): CA 53.795 53.795 56.597 -2.803 RESID 7 (Q): CB 28.252 28.252 28.355 -0.103 RESID 7 (Q): H 8.547 8.547 9.074 -0.527 RESID 8 (C): N 118.669 118.669 117.493 1.176 RESID 8 (C): HA 5.389 5.389 5.217 0.172 RESID 8 (C): C 171.026 171.026 172.784 -1.758 RESID 8 (C): CA 53.652 53.652 56.775 -3.123 RESID 8 (C): CB 29.416 29.416 30.108 -0.692 RESID 8 (C): H 8.558 8.558 7.564 0.994 RESID 9 (F): N 117.117 117.117 120.414 -3.297 RESID 9 (F): HA 5.369 5.369 5.522 -0.153 RESID 9 (F): C 168.313 168.313 172.545 -4.232 RESID 9 (F): CA 53.341 53.341 55.348 -2.007 RESID 9 (F): CB 39.008 39.008 41.429 -2.421 RESID 9 (F): H 9.533 9.533 8.947 0.586 RESID 10 (Q): N 118.344 118.344 114.686 3.658 RESID 10 (Q): HA 5.063 5.063 5.046 0.017 RESID 10 (Q): C 173.280 173.280 174.092 -0.812 RESID 10 (Q): CA 50.242 50.242 54.192 -3.950 RESID 10 (Q): CB 30.263 30.263 32.589 -2.326 RESID 10 (Q): H 9.299 9.299 8.847 0.452 RESID 11 (L): N 128.664 128.664 119.130 9.534 RESID 11 (L): HA 5.474 5.474 5.041 0.433 RESID 11 (L): C 173.987 173.987 177.683 -3.696 RESID 11 (L): CA 50.153 50.153 52.850 -2.697 RESID 11 (L): CB 41.779 41.779 44.380 -2.601 RESID 11 (L): H 9.679 9.679 8.390 1.289 RESID 12 (S): N 115.661 115.661 114.840 0.821 RESID 12 (S): HA 4.877 4.877 4.600 0.277 RESID 12 (S): C 170.086 170.086 172.503 -2.417 RESID 12 (S): CA 54.698 54.698 58.201 -3.503 RESID 12 (S): CB 63.054 63.054 62.932 0.122 RESID 12 (S): H 8.717 8.717 8.203 0.514 RESID 13 (N): N 114.812 114.812 117.690 -2.878 RESID 13 (N): HA 4.165 4.165 4.512 -0.347 RESID 13 (N): C 171.867 171.867 174.306 -2.439 RESID 13 (N): CA 51.269 51.269 53.957 -2.688 RESID 13 (N): CB 34.988 34.988 39.320 -4.332 RESID 13 (N): H 8.563 8.563 8.332 0.231 RESID 14 (M): N 113.100 113.100 118.506 -5.406 RESID 14 (M): HA 4.258 4.258 3.890 0.368 RESID 14 (M): C 171.935 171.935 175.382 -3.447 RESID 14 (M): CA 53.020 53.020 55.956 -2.936 RESID 14 (M): CB 29.746 29.746 32.886 -3.140 RESID 14 (M): H 8.261 8.261 7.989 0.272 RESID 15 (F): N 108.769 108.769 109.311 -0.542 RESID 15 (F): HA 4.485 4.485 4.721 -0.236 RESID 15 (F): C 170.024 170.024 173.172 -3.148 RESID 15 (F): CA 53.080 53.080 55.610 -2.530 RESID 15 (F): CB 36.300 36.300 39.682 -3.382 RESID 15 (F): H 6.804 6.804 6.837 -0.033 RESID 16 (N): N 117.922 117.922 117.961 -0.039 RESID 16 (N): HA 4.932 4.932 5.239 -0.307 RESID 16 (N): CA 47.510 47.510 50.384 -2.874 RESID 16 (N): CB 36.512 36.512 39.674 -3.162 RESID 16 (N): H 8.681 8.681 8.852 -0.171 RESID 17 (P): HA 4.102 4.102 4.406 -0.304 RESID 17 (P): C 174.773 174.773 176.373 -1.600 RESID 17 (P): CA 61.933 61.933 64.370 -2.437 RESID 17 (P): CB 29.557 29.557 32.264 -2.707 RESID 18 (Q): N 116.462 116.462 115.597 0.865 RESID 18 (Q): HA 4.146 4.146 4.430 -0.284 RESID 18 (Q): C 174.423 174.423 175.301 -0.878 RESID 18 (Q): CA 54.067 54.067 55.435 -1.369 RESID 18 (Q): CB 26.326 26.326 29.682 -3.356 RESID 18 (Q): H 7.934 7.934 8.045 -0.111 RESID 19 (T): N 112.362 112.362 116.009 -3.647 RESID 19 (T): HA 4.176 4.176 4.508 -0.332 RESID 19 (T): C 171.908 171.908 172.685 -0.777 RESID 19 (T): CA 59.509 59.509 61.798 -2.289 RESID 19 (T): CB 66.360 66.360 69.114 -2.754 RESID 19 (T): H 7.723 7.723 7.418 0.305 RESID 20 (E): N 120.326 120.326 120.821 -0.495 RESID 20 (E): HA 3.658 3.658 4.117 -0.459 RESID 20 (E): C 173.311 173.311 174.338 -1.027 RESID 20 (E): CA 53.164 53.164 55.666 -2.502 RESID 20 (E): CB 25.837 25.837 30.358 -4.521 RESID 20 (E): H 7.312 7.312 7.582 -0.270 RESID 21 (E): N 120.796 120.796 120.021 0.775 RESID 21 (E): HA 4.162 4.162 4.275 -0.113 RESID 21 (E): C 173.747 173.747 174.921 -1.174 RESID 21 (E): CA 53.873 53.873 56.455 -2.582 RESID 21 (E): CB 28.445 28.445 30.912 -2.467 RESID 21 (E): H 8.011 8.011 8.478 -0.467 RESID 22 (E): N 121.370 121.370 118.211 3.159 RESID 22 (E): HA 4.393 4.393 4.585 -0.192 RESID 22 (E): C 173.536 173.536 175.446 -1.910 RESID 22 (E): CA 52.982 52.982 55.493 -2.511 RESID 22 (E): CB 28.012 28.012 31.682 -3.670 RESID 22 (E): H 8.039 8.039 7.977 0.062 RESID 23 (V): N 123.340 123.340 125.155 -1.815 RESID 23 (V): HA 3.901 3.901 4.105 -0.204 RESID 23 (V): C 175.077 175.077 175.981 -0.904 RESID 23 (V): CA 61.540 61.540 62.719 -1.179 RESID 23 (V): CB 29.361 29.361 30.653 -1.292 RESID 23 (V): H 8.447 8.447 8.869 -0.422 RESID 24 (G): N 114.476 114.476 115.335 -0.859 RESID 24 (G): C 173.717 173.717 175.079 -1.362 RESID 24 (G): CA 42.667 42.667 45.154 -2.487 RESID 24 (G): H 9.087 9.087 8.676 0.411 RESID 25 (W): N 121.382 121.382 120.609 0.773 RESID 25 (W): HA 4.214 4.214 4.389 -0.175 RESID 25 (W): C 174.056 174.056 175.839 -1.783 RESID 25 (W): CA 56.093 56.093 58.822 -2.728 RESID 25 (W): CB 25.016 25.016 28.090 -3.074 RESID 26 (D): N 118.789 118.789 121.151 -2.362 RESID 26 (D): HA 3.261 3.261 4.060 -0.799 RESID 26 (D): C 174.709 174.709 177.686 -2.977 RESID 26 (D): CA 52.705 52.705 56.470 -3.765 RESID 26 (D): CB 34.503 34.503 40.763 -6.260 RESID 26 (D): H 7.939 7.939 7.795 0.144 RESID 27 (T): N 118.934 118.934 115.735 3.199 RESID 27 (T): HA 3.552 3.552 3.975 -0.423 RESID 27 (T): C 172.390 172.390 176.539 -4.149 RESID 27 (T): CA 63.307 63.307 66.352 -3.045 RESID 27 (T): CB 65.331 65.331 68.771 -3.440 RESID 27 (T): H 7.103 7.103 7.458 -0.355 RESID 28 (E): N 120.484 120.484 121.621 -1.137 RESID 28 (E): HA 3.978 3.978 4.391 -0.413 RESID 28 (E): C 175.447 175.447 178.738 -3.291 RESID 28 (E): CA 56.760 56.760 58.363 -1.603 RESID 28 (E): CB 26.418 26.418 28.966 -2.548 RESID 28 (E): H 7.473 7.473 8.249 -0.776 RESID 29 (I): N 116.961 116.961 120.012 -3.051 RESID 29 (I): HA 3.773 3.773 3.803 -0.030 RESID 29 (I): C 174.605 174.605 177.976 -3.371 RESID 29 (I): CA 61.243 61.243 65.018 -3.775 RESID 29 (I): CB 35.267 35.267 37.763 -2.496 RESID 29 (I): H 7.113 7.113 7.433 -0.320 RESID 30 (K): N 118.457 118.457 120.172 -1.715 RESID 30 (K): HA 3.430 3.430 3.920 -0.490 RESID 30 (K): C 174.886 174.886 178.318 -3.432 RESID 30 (K): CA 57.872 57.872 59.773 -1.901 RESID 30 (K): CB 29.680 29.680 32.105 -2.425 RESID 30 (K): H 7.480 7.480 7.727 -0.247 RESID 31 (D): N 118.630 118.630 118.537 0.093 RESID 31 (D): HA 4.233 4.233 4.393 -0.160 RESID 31 (D): C 175.558 175.558 178.078 -2.520 RESID 31 (D): CA 55.137 55.137 57.368 -2.231 RESID 31 (D): CB 36.829 36.829 40.406 -3.577 RESID 31 (D): H 8.334 8.334 7.858 0.476 RESID 32 (D): N 120.576 120.576 120.027 0.549 RESID 32 (D): HA 4.277 4.277 4.559 -0.282 RESID 32 (D): C 176.966 176.966 178.821 -1.855 RESID 32 (D): CA 54.829 54.829 57.041 -2.212 RESID 32 (D): CB 37.331 37.331 41.023 -3.692 RESID 32 (D): H 8.189 8.189 7.923 0.266 RESID 33 (V): N 121.083 121.083 118.175 2.908 RESID 33 (V): HA 3.444 3.444 3.877 -0.433 RESID 33 (V): C 175.529 175.529 177.685 -2.156 RESID 33 (V): CA 64.511 64.511 65.186 -0.675 RESID 33 (V): CB 28.920 28.920 31.636 -2.716 RESID 33 (V): H 8.069 8.069 7.415 0.654 RESID 34 (I): N 122.145 122.145 121.458 0.687 RESID 34 (I): HA 3.272 3.272 3.624 -0.352 RESID 34 (I): C 174.723 174.723 177.857 -3.134 RESID 34 (I): CA 63.723 63.723 65.917 -2.194 RESID 34 (I): CB 35.949 35.949 37.600 -1.651 RESID 34 (I): H 8.887 8.887 7.134 1.753 RESID 35 (E): N 117.927 117.927 119.406 -1.479 RESID 35 (E): HA 3.830 3.830 3.981 -0.151 RESID 35 (E): C 176.747 176.747 179.482 -2.735 RESID 35 (E): CA 57.183 57.183 59.784 -2.601 RESID 35 (E): CB 26.969 26.969 29.135 -2.166 RESID 35 (E): H 8.565 8.565 8.490 0.075 RESID 36 (E): N 117.299 117.299 119.639 -2.340 RESID 36 (E): HA 4.012 4.012 4.198 -0.186 RESID 36 (E): C 176.604 176.604 179.295 -2.691 RESID 36 (E): CA 56.357 56.357 59.447 -3.090 RESID 36 (E): CB 26.612 26.612 29.468 -2.856 RESID 36 (E): H 7.523 7.523 7.830 -0.307 RESID 37 (C): N 116.308 116.308 118.928 -2.620 RESID 37 (C): HA 4.141 4.141 4.262 -0.121 RESID 37 (C): C 175.888 175.888 176.625 -0.737 RESID 37 (C): CA 61.915 61.915 62.615 -0.700 RESID 37 (C): CB 24.513 24.513 27.085 -2.572 RESID 37 (C): H 8.754 8.754 8.088 0.666 RESID 38 (N): N 121.598 121.598 117.263 4.335 RESID 38 (N): HA 4.452 4.452 4.570 -0.118 RESID 38 (N): C 174.340 174.340 176.297 -1.957 RESID 38 (N): CA 52.249 52.249 55.425 -3.176 RESID 38 (N): CB 34.488 34.488 38.446 -3.958 RESID 38 (N): H 8.800 8.800 8.591 0.209 RESID 39 (K): N 119.297 119.297 115.607 3.690 RESID 39 (K): HA 4.002 4.002 4.395 -0.393 RESID 39 (K): C 174.388 174.388 176.973 -2.585 RESID 39 (K): CA 55.239 55.239 57.046 -1.807 RESID 39 (K): CB 29.477 29.477 32.856 -3.379 RESID 39 (K): H 7.427 7.427 8.044 -0.617 RESID 40 (H): N 114.421 114.421 116.966 -2.545 RESID 40 (H): HA 4.896 4.896 4.743 0.153 RESID 40 (H): C 171.895 171.895 175.245 -3.350 RESID 40 (H): CA 51.758 51.758 56.737 -4.979 RESID 40 (H): CB 28.775 28.775 31.167 -2.392 RESID 40 (H): H 7.453 7.453 7.548 -0.095 RESID 41 (G): N 106.587 106.587 106.838 -0.251 RESID 41 (G): C 171.376 171.376 173.854 -2.478 RESID 41 (G): CA 42.388 42.388 45.030 -2.642 RESID 41 (G): H 7.599 7.599 8.388 -0.789 RESID 42 (G): N 107.066 107.066 107.460 -0.394 RESID 42 (G): C 169.120 169.120 172.469 -3.349 RESID 42 (G): CA 41.518 41.518 44.846 -3.328 RESID 42 (G): H 7.942 7.942 8.045 -0.103 RESID 43 (V): N 114.640 114.640 121.519 -6.879 RESID 43 (V): HA 4.527 4.527 4.996 -0.469 RESID 43 (V): C 169.861 169.861 174.789 -4.928 RESID 43 (V): CA 58.404 58.404 59.366 -0.962 RESID 43 (V): CB 31.692 31.692 35.377 -3.685 RESID 43 (V): H 8.679 8.679 8.603 0.076 RESID 44 (I): N 115.792 115.792 121.826 -6.034 RESID 44 (I): HA 4.918 4.918 4.811 0.107 RESID 44 (I): C 172.246 172.246 174.499 -2.253 RESID 44 (I): CA 57.770 57.770 60.461 -2.691 RESID 44 (I): CB 37.197 37.197 39.188 -1.991 RESID 44 (I): H 8.587 8.587 8.613 -0.026 RESID 45 (H): N 122.684 122.684 117.457 5.227 RESID 45 (H): HA 4.426 4.426 4.728 -0.302 RESID 45 (H): C 168.452 168.452 172.595 -4.143 RESID 45 (H): CA 55.548 55.548 56.106 -0.558 RESID 45 (H): CB 31.632 31.632 33.997 -2.365 RESID 45 (H): H 7.791 7.791 7.682 0.109 RESID 46 (I): N 123.917 123.917 125.667 -1.750 RESID 46 (I): HA 5.120 5.120 5.043 0.077 RESID 46 (I): C 170.171 170.171 173.456 -3.285 RESID 46 (I): CA 56.063 56.063 59.436 -3.373 RESID 46 (I): CB 39.753 39.753 42.301 -2.548 RESID 46 (I): H 7.391 7.391 8.142 -0.751 RESID 47 (Y): N 125.750 125.750 128.209 -2.459 RESID 47 (Y): HA 4.370 4.370 4.777 -0.407 RESID 47 (Y): C 171.029 171.029 173.196 -2.167 RESID 47 (Y): CA 54.800 54.800 56.412 -1.612 RESID 47 (Y): CB 39.851 39.851 39.769 0.082 RESID 47 (Y): H 9.055 9.055 8.907 0.148 RESID 48 (V): N 129.720 129.720 128.246 1.474 RESID 48 (V): HA 3.869 3.869 3.859 0.010 RESID 48 (V): C 170.949 170.949 175.488 -4.539 RESID 48 (V): CA 59.328 59.328 63.247 -3.919 RESID 48 (V): CB 29.022 29.022 31.717 -2.695 RESID 48 (V): H 8.290 8.290 8.617 -0.327 RESID 49 (D): N 125.287 125.287 126.364 -1.077 RESID 49 (D): HA 4.703 4.703 4.815 -0.112 RESID 49 (D): C 173.851 173.851 176.719 -2.868 RESID 49 (D): CA 50.349 50.349 52.087 -1.738 RESID 49 (D): CB 38.139 38.139 40.919 -2.780 RESID 49 (D): H 8.274 8.274 8.262 0.012 RESID 50 (K): N 125.099 125.099 123.619 1.480 RESID 50 (K): HA 4.096 4.096 3.855 0.241 RESID 50 (K): C 173.120 173.120 177.074 -3.954 RESID 50 (K): CA 56.284 56.284 59.114 -2.830 RESID 50 (K): CB 29.763 29.763 31.529 -1.766 RESID 50 (K): H 8.090 8.090 8.487 -0.397 RESID 51 (N): N 114.422 114.422 117.377 -2.955 RESID 51 (N): HA 4.931 4.931 4.794 0.137 RESID 51 (N): C 172.685 172.685 175.871 -3.186 RESID 51 (N): CA 50.744 50.744 53.015 -2.271 RESID 51 (N): CB 37.036 37.036 38.391 -1.355 RESID 51 (N): H 8.272 8.272 8.518 -0.246 RESID 52 (S): N 115.013 115.013 116.895 -1.882 RESID 52 (S): HA 4.410 4.410 4.340 0.070 RESID 52 (S): C 172.628 172.628 174.756 -2.128 RESID 52 (S): CA 55.035 55.035 60.026 -4.992 RESID 52 (S): CB 61.604 61.604 63.897 -2.292 RESID 52 (S): H 7.920 7.920 7.845 0.075 RESID 53 (A): N 129.163 129.163 126.540 2.623 RESID 53 (A): HA 4.088 4.088 4.575 -0.487 RESID 53 (A): C 175.951 175.951 177.651 -1.700 RESID 53 (A): CA 51.409 51.409 53.109 -1.700 RESID 53 (A): CB 15.878 15.878 20.074 -4.196 RESID 53 (A): H 8.837 8.837 8.850 -0.013 RESID 54 (Q): N 113.081 113.081 117.663 -4.582 RESID 54 (Q): HA 4.202 4.202 4.400 -0.198 RESID 54 (Q): C 173.388 173.388 174.720 -1.332 RESID 54 (Q): CA 52.993 52.993 54.516 -1.523 RESID 54 (Q): CB 26.360 26.360 30.020 -3.660 RESID 54 (Q): H 7.836 7.836 7.854 -0.018 RESID 55 (G): N 108.967 108.967 107.486 1.481 RESID 55 (G): CA 45.087 45.087 44.798 0.289 RESID 55 (G): H 7.191 7.191 8.488 -1.297 RESID 56 (N): N 114.505 114.505 118.208 -3.703 RESID 56 (N): HA 5.520 5.520 4.779 0.741 RESID 56 (N): C 172.166 172.166 173.923 -1.757 RESID 56 (N): CA 50.462 50.462 53.636 -3.174 RESID 56 (N): CB 38.400 38.400 40.505 -2.105 RESID 56 (N): H 7.614 7.614 7.878 -0.264 RESID 57 (V): N 119.859 119.859 119.705 0.154 RESID 57 (V): HA 4.692 4.692 4.641 0.051 RESID 57 (V): C 170.667 170.667 174.046 -3.379 RESID 57 (V): CA 58.163 58.163 60.279 -2.116 RESID 57 (V): CB 33.663 33.663 34.946 -1.283 RESID 57 (V): H 8.354 8.354 7.729 0.625 RESID 58 (Y): N 128.478 128.478 127.921 0.557 RESID 58 (Y): HA 4.937 4.937 4.378 0.559 RESID 58 (Y): C 170.605 170.605 174.732 -4.127 RESID 58 (Y): CA 55.354 55.354 58.950 -3.596 RESID 58 (Y): CB 37.775 37.775 38.977 -1.202 RESID 58 (Y): H 9.275 9.275 8.922 0.353 RESID 59 (V): N 123.117 123.117 123.117 0.000 RESID 59 (V): HA 4.462 4.462 4.702 -0.240 RESID 59 (V): C 170.875 170.875 173.898 -3.023 RESID 59 (V): CA 58.527 58.527 60.125 -1.598 RESID 59 (V): CB 32.611 32.611 34.420 -1.809 RESID 59 (V): H 8.860 8.860 8.341 0.519 RESID 60 (K): N 123.266 123.266 125.543 -2.277 RESID 60 (K): HA 4.745 4.745 4.829 -0.084 RESID 60 (K): C 173.399 173.399 175.173 -1.774 RESID 60 (K): CA 52.207 52.207 54.513 -2.305 RESID 60 (K): CB 34.244 34.244 36.050 -1.806 RESID 60 (K): H 8.668 8.668 8.918 -0.250 RESID 61 (C): N 125.267 125.267 121.212 4.055 RESID 61 (C): HA 4.740 4.740 5.076 -0.336 RESID 61 (C): CA 56.393 56.393 56.525 -0.132 RESID 61 (C): CB 27.416 27.416 29.215 -1.799 RESID 61 (C): H 9.207 9.207 8.954 0.253 RESID 62 (P): HA 4.266 4.266 4.456 -0.190 RESID 62 (P): C 171.443 171.443 176.043 -4.600 RESID 62 (P): CA 61.167 61.167 63.977 -2.810 RESID 62 (P): CB 29.450 29.450 32.176 -2.726 RESID 63 (S): N 108.558 108.558 113.921 -5.363 RESID 63 (S): HA 4.606 4.606 4.706 -0.100 RESID 63 (S): C 171.147 171.147 174.431 -3.284 RESID 63 (S): CA 53.259 53.259 57.238 -3.979 RESID 63 (S): CB 63.378 63.378 66.506 -3.128 RESID 63 (S): H 6.990 6.990 7.938 -0.948 RESID 64 (I): N 122.885 122.885 124.611 -1.726 RESID 64 (I): HA 3.462 3.462 3.791 -0.329 RESID 64 (I): C 174.204 174.204 177.574 -3.370 RESID 64 (I): CA 62.955 62.955 65.376 -2.421 RESID 64 (I): CB 35.297 35.297 37.841 -2.544 RESID 64 (I): H 8.786 8.786 8.863 -0.077 RESID 65 (A): N 120.653 120.653 122.610 -1.957 RESID 65 (A): HA 3.890 3.890 3.970 -0.080 RESID 65 (A): C 177.926 177.926 179.107 -1.181 RESID 65 (A): CA 52.772 52.772 55.096 -2.324 RESID 65 (A): CB 15.552 15.552 17.771 -2.219 RESID 65 (A): H 8.287 8.287 8.504 -0.217 RESID 66 (A): N 119.802 119.802 121.292 -1.490 RESID 66 (A): HA 4.344 4.344 4.572 -0.228 RESID 66 (A): C 176.063 176.063 179.405 -3.342 RESID 66 (A): CA 52.108 52.108 54.312 -2.204 RESID 66 (A): CB 16.106 16.106 18.525 -2.419 RESID 66 (A): H 7.952 7.952 7.725 0.227 RESID 67 (A): N 121.626 121.626 123.086 -1.460 RESID 67 (A): HA 4.398 4.398 3.876 0.522 RESID 67 (A): C 175.824 175.824 179.123 -3.299 RESID 67 (A): CA 53.135 53.135 54.674 -1.539 RESID 67 (A): CB 17.020 17.020 18.283 -1.263 RESID 67 (A): H 7.332 7.332 7.391 -0.059 RESID 68 (I): N 117.793 117.793 119.684 -1.891 RESID 68 (I): HA 4.185 4.185 3.624 0.561 RESID 68 (I): C 176.163 176.163 178.250 -2.087 RESID 68 (I): CA 61.323 61.323 65.263 -3.940 RESID 68 (I): CB 36.657 36.657 37.812 -1.155 RESID 68 (I): H 8.655 8.655 8.513 0.142 RESID 69 (A): N 119.051 119.051 120.907 -1.856 RESID 69 (A): HA 3.836 3.836 4.002 -0.166 RESID 69 (A): C 177.325 177.325 179.333 -2.008 RESID 69 (A): CA 51.781 51.781 55.209 -3.428 RESID 69 (A): CB 15.767 15.767 18.092 -2.325 RESID 69 (A): H 7.377 7.377 8.083 -0.706 RESID 70 (A): N 121.378 121.378 121.324 0.054 RESID 70 (A): HA 3.544 3.544 3.496 0.048 RESID 70 (A): C 176.012 176.012 179.334 -3.322 RESID 70 (A): CA 52.966 52.966 54.492 -1.526 RESID 70 (A): CB 16.740 16.740 18.020 -1.280 RESID 70 (A): H 7.798 7.798 7.720 0.078 RESID 71 (V): N 119.944 119.944 118.420 1.524 RESID 71 (V): HA 2.524 2.524 3.199 -0.675 RESID 71 (V): C 175.408 175.408 177.905 -2.497 RESID 71 (V): CA 64.993 64.993 67.008 -2.015 RESID 71 (V): CB 28.184 28.184 31.388 -3.204 RESID 71 (V): H 8.662 8.662 7.965 0.697 RESID 72 (N): N 114.981 114.981 116.920 -1.939 RESID 72 (N): HA 4.244 4.244 4.456 -0.212 RESID 72 (N): C 174.490 174.490 176.512 -2.022 RESID 72 (N): CA 52.776 52.776 55.273 -2.497 RESID 72 (N): CB 35.394 35.394 38.120 -2.726 RESID 72 (N): H 8.061 8.061 8.297 -0.236 RESID 73 (A): N 120.308 120.308 121.083 -0.775 RESID 73 (A): HA 4.162 4.162 4.233 -0.071 RESID 73 (A): C 176.245 176.245 178.804 -2.559 RESID 73 (A): CA 51.058 51.058 53.999 -2.941 RESID 73 (A): CB 17.457 17.457 18.940 -1.483 RESID 73 (A): H 7.230 7.230 7.412 -0.182 RESID 74 (L): N 118.156 118.156 115.859 2.297 RESID 74 (L): HA 4.021 4.021 4.319 -0.298 RESID 74 (L): C 173.863 173.863 177.612 -3.749 RESID 74 (L): CA 53.853 53.853 55.819 -1.966 RESID 74 (L): CB 41.552 41.552 43.017 -1.466 RESID 74 (L): H 7.856 7.856 7.417 0.439 RESID 75 (H): N 117.126 117.126 119.264 -2.138 RESID 75 (H): HA 3.830 3.830 4.321 -0.491 RESID 75 (H): C 174.851 174.851 175.969 -1.118 RESID 75 (H): CA 56.621 56.621 57.699 -1.078 RESID 75 (H): CB 28.299 28.299 29.413 -1.114 RESID 75 (H): H 8.434 8.434 8.123 0.311 RESID 76 (G): N 116.761 116.761 116.432 0.329 RESID 76 (G): CA 42.221 42.221 44.765 -2.544 RESID 76 (G): H 8.418 8.418 8.940 -0.522 RESID 77 (R): N 120.430 120.430 120.135 0.295 RESID 77 (R): HA 4.248 4.248 4.433 -0.185 RESID 77 (R): C 173.536 173.536 174.920 -1.384 RESID 77 (R): CA 53.029 53.029 56.406 -3.377 RESID 77 (R): CB 29.058 29.058 31.739 -2.681 RESID 77 (R): H 7.385 7.385 7.630 -0.245 RESID 78 (W): N 122.989 122.989 120.740 2.249 RESID 78 (W): HA 4.941 4.941 5.148 -0.207 RESID 78 (W): C 173.888 173.888 176.217 -2.329 RESID 78 (W): CA 54.234 54.234 56.688 -2.454 RESID 78 (W): CB 26.923 26.923 30.235 -3.312 RESID 78 (W): H 8.463 8.463 8.507 -0.044 RESID 79 (F): N 126.899 126.899 124.621 2.278 RESID 79 (F): HA 4.637 4.637 4.453 0.184 RESID 79 (F): C 171.696 171.696 177.602 -5.906 RESID 79 (F): CA 54.624 54.624 58.721 -4.097 RESID 79 (F): CB 39.577 39.577 40.722 -1.145 RESID 79 (F): H 9.500 9.500 8.895 0.605 RESID 80 (A): N 130.285 130.285 123.407 6.878 RESID 80 (A): HA 3.705 3.705 4.201 -0.496 RESID 80 (A): C 174.560 174.560 176.781 -2.221 RESID 80 (A): CA 49.993 49.993 52.937 -2.944 RESID 80 (A): CB 14.479 14.479 16.957 -2.478 RESID 80 (A): H 8.840 8.840 7.984 0.856 RESID 81 (G): N 102.771 102.771 104.602 -1.831 RESID 81 (G): C 171.087 171.087 173.267 -2.180 RESID 81 (G): CA 42.891 42.891 45.194 -2.303 RESID 81 (G): H 8.268 8.268 8.105 0.163 RESID 82 (K): N 120.307 120.307 119.403 0.904 RESID 82 (K): HA 4.469 4.469 4.625 -0.156 RESID 82 (K): C 170.688 170.688 174.614 -3.926 RESID 82 (K): CA 52.029 52.029 54.349 -2.321 RESID 82 (K): CB 32.776 32.776 35.369 -2.593 RESID 82 (K): H 7.791 7.791 8.015 -0.224 RESID 83 (M): N 121.212 121.212 120.014 1.198 RESID 83 (M): HA 3.871 3.871 4.013 -0.142 RESID 83 (M): C 173.474 173.474 175.387 -1.913 RESID 83 (M): CA 51.968 51.968 54.507 -2.539 RESID 83 (M): CB 30.275 30.275 33.069 -2.794 RESID 83 (M): H 7.953 7.953 8.047 -0.094 RESID 84 (I): N 128.512 128.512 124.581 3.931 RESID 84 (I): HA 4.230 4.230 4.185 0.045 RESID 84 (I): C 173.459 173.459 174.769 -1.310 RESID 84 (I): CA 58.832 58.832 59.017 -0.185 RESID 84 (I): CB 36.088 36.088 38.949 -2.861 RESID 84 (I): H 8.683 8.683 8.766 -0.083 RESID 85 (T): N 115.456 115.456 115.880 -0.424 RESID 85 (T): HA 4.825 4.825 3.480 1.345 RESID 85 (T): CA 56.520 56.520 60.629 -4.109 RESID 85 (T): CB 68.803 68.803 70.139 -1.336 RESID 85 (T): H 7.318 7.318 8.033 -0.715 RESID 86 (A): N 128.004 128.004 128.227 -0.223 RESID 86 (A): HA 5.542 5.542 5.254 0.288 RESID 86 (A): C 173.070 173.070 176.211 -3.141 RESID 86 (A): CA 47.491 47.491 50.080 -2.589 RESID 86 (A): CB 22.241 22.241 20.645 1.596 RESID 86 (A): H 10.712 10.712 7.932 2.780 RESID 87 (A): N 122.902 122.902 119.249 3.653 RESID 87 (A): HA 4.499 4.499 4.740 -0.241 RESID 87 (A): C 173.781 173.781 174.903 -1.122 RESID 87 (A): CA 47.989 47.989 51.757 -3.768 RESID 87 (A): CB 19.981 19.981 21.222 -1.241 RESID 87 (A): H 8.413 8.413 8.202 0.211 RESID 88 (Y): N 120.267 120.267 119.671 0.596 RESID 88 (Y): HA 4.723 4.723 4.929 -0.206 RESID 88 (Y): C 173.615 173.615 176.457 -2.842 RESID 88 (Y): CA 57.556 57.556 57.283 0.273 RESID 88 (Y): CB 36.474 36.474 39.828 -3.354 RESID 88 (Y): H 8.311 8.311 8.699 -0.388 RESID 89 (V): N 123.298 123.298 120.876 2.422 RESID 89 (V): HA 4.696 4.696 4.576 0.120 RESID 89 (V): CA 55.899 55.899 59.047 -3.148 RESID 89 (V): CB 33.445 33.445 33.582 -0.137 RESID 89 (V): H 8.420 8.420 8.521 -0.101 RESID 90 (P): HA 4.450 4.450 4.701 -0.251 RESID 90 (P): CA 60.310 60.310 62.855 -2.545 RESID 90 (P): CB 30.489 30.489 32.094 -1.605 RESID 91 (L): N 126.649 126.649 126.193 0.456 RESID 91 (L): HA 3.975 3.975 4.312 -0.337 RESID 91 (L): CA 56.691 56.691 59.724 -3.033 RESID 91 (L): CB 37.139 37.139 39.294 -2.155 RESID 91 (L): H 8.997 8.997 8.939 0.058 RESID 92 (P): HA 4.211 4.211 4.299 -0.088 RESID 92 (P): C 177.175 177.175 177.594 -0.419 RESID 92 (P): CA 63.104 63.104 64.874 -1.770 RESID 92 (P): CB 27.973 27.973 31.470 -3.497 RESID 93 (T): N 112.839 112.839 114.561 -1.722 RESID 93 (T): HA 3.827 3.827 4.358 -0.531 RESID 93 (T): C 172.669 172.669 175.861 -3.192 RESID 93 (T): CA 63.096 63.096 65.871 -2.775 RESID 93 (T): CB 65.968 65.968 69.611 -3.643 RESID 93 (T): H 6.528 6.528 7.747 -1.219 RESID 94 (Y): N 125.195 125.195 124.562 0.633 RESID 94 (Y): HA 3.515 3.515 4.252 -0.737 RESID 94 (Y): C 174.953 174.953 176.709 -1.756 RESID 94 (Y): CA 60.012 60.012 59.759 0.253 RESID 94 (Y): CB 37.588 37.588 38.079 -0.491 RESID 94 (Y): H 8.263 8.263 8.957 -0.695 RESID 95 (H): N 114.994 114.994 116.446 -1.452 RESID 95 (H): HA 4.187 4.187 4.009 0.178 RESID 95 (H): C 173.780 173.780 177.138 -3.358 RESID 95 (H): CA 53.471 53.471 58.121 -4.650 RESID 95 (H): CB 26.528 26.528 29.241 -2.713 RESID 95 (H): H 8.529 8.529 8.602 -0.073 RESID 96 (N): N 116.599 116.599 117.219 -0.620 RESID 96 (N): HA 4.315 4.315 4.332 -0.017 RESID 96 (N): C 175.849 175.849 176.989 -1.140 RESID 96 (N): CA 52.814 52.814 55.163 -2.349 RESID 96 (N): CB 36.453 36.453 38.751 -2.298 RESID 96 (N): H 7.343 7.343 7.769 -0.426 RESID 97 (L): N 119.316 119.316 120.159 -0.843 RESID 97 (L): HA 3.406 3.406 4.041 -0.635 RESID 97 (L): CA 54.399 54.399 57.828 -3.429 RESID 97 (L): CB 39.614 39.614 42.880 -3.266 RESID 97 (L): H 7.299 7.299 7.720 -0.421 RESID 98 (F): N 113.688 113.688 115.552 -1.864 RESID 98 (F): HA 4.696 4.696 4.948 -0.252 RESID 98 (F): CA 54.399 54.399 54.992 -0.593 RESID 98 (F): CB 35.380 35.380 38.641 -3.261 RESID 98 (F): H 7.795 7.795 8.222 -0.427 RESID 99 (P): HA 4.430 4.430 4.625 -0.195 RESID 99 (P): C 176.469 176.469 176.402 0.067 RESID 99 (P): CA 63.174 63.174 64.314 -1.140 RESID 99 (P): CB 28.822 28.822 31.952 -3.130 RESID 100 (D): N 115.482 115.482 117.380 -1.898 RESID 100 (D): HA 4.306 4.306 4.636 -0.330 RESID 100 (D): C 174.886 174.886 177.787 -2.901 RESID 100 (D): CA 53.064 53.064 56.133 -3.069 RESID 100 (D): CB 36.736 36.736 41.384 -4.648 RESID 100 (D): H 8.897 8.897 8.456 0.441 RESID 101 (S): N 114.743 114.743 115.900 -1.157 RESID 101 (S): HA 3.876 3.876 4.132 -0.256 RESID 101 (S): C 173.539 173.539 176.485 -2.946 RESID 101 (S): CA 58.183 58.183 61.291 -3.108 RESID 101 (S): CB 61.403 61.403 62.295 -0.892 RESID 101 (S): H 8.057 8.057 7.741 0.316 RESID 102 (M): N 122.103 122.103 118.988 3.115 RESID 102 (M): HA 3.340 3.340 4.315 -0.975 RESID 102 (M): C 174.488 174.488 177.490 -3.002 RESID 102 (M): CA 56.606 56.606 57.911 -1.305 RESID 102 (M): CB 31.312 31.312 32.133 -0.821 RESID 102 (M): H 7.319 7.319 7.853 -0.534 RESID 103 (T): N 104.780 104.780 109.635 -4.855 RESID 103 (T): HA 4.318 4.318 4.355 -0.037 RESID 103 (T): C 171.121 171.121 174.943 -3.822 RESID 103 (T): CA 57.203 57.203 61.563 -4.360 RESID 103 (T): CB 65.753 65.753 69.138 -3.385 RESID 103 (T): H 7.216 7.216 7.792 -0.576 RESID 104 (A): N 125.795 125.795 125.753 0.042 RESID 104 (A): HA 4.347 4.347 4.318 0.029 RESID 104 (A): C 174.370 174.370 177.588 -3.218 RESID 104 (A): CA 50.244 50.244 52.524 -2.280 RESID 104 (A): CB 16.077 16.077 18.538 -2.461 RESID 104 (A): H 6.605 6.605 7.302 -0.697 RESID 105 (T): N 111.482 111.482 116.225 -4.743 RESID 105 (T): HA 4.390 4.390 4.266 0.124 RESID 105 (T): C 171.563 171.563 174.322 -2.759 RESID 105 (T): CA 58.977 58.977 62.474 -3.497 RESID 105 (T): CB 68.537 68.537 69.239 -0.702 RESID 105 (T): H 8.698 8.698 8.107 0.591 RESID 106 (Q): N 123.003 123.003 121.241 1.762 RESID 106 (Q): HA 4.294 4.294 4.464 -0.170 RESID 106 (Q): C 172.973 172.973 175.170 -2.197 RESID 106 (Q): CA 52.710 52.710 54.589 -1.879 RESID 106 (Q): CB 27.282 27.282 29.223 -1.941 RESID 106 (Q): H 7.944 7.944 7.716 0.228 RESID 107 (L): N 124.765 124.765 124.503 0.262 RESID 107 (L): HA 4.328 4.328 4.462 -0.134 RESID 107 (L): C 174.110 174.110 177.404 -3.294 RESID 107 (L): CA 52.798 52.798 55.243 -2.445 RESID 107 (L): CB 37.829 37.829 42.294 -4.465 RESID 107 (L): H 8.390 8.390 8.569 -0.179 RESID 108 (L): N 122.332 122.332 123.184 -0.852 RESID 108 (L): HA 4.259 4.259 4.481 -0.222 RESID 108 (L): C 173.870 173.870 176.153 -2.283 RESID 108 (L): CA 52.092 52.092 53.993 -1.901 RESID 108 (L): CB 39.253 39.253 43.111 -3.858 RESID 108 (L): H 8.480 8.480 8.754 -0.274 RESID 109 (V): N 115.421 115.421 117.198 -1.777 RESID 109 (V): HA 4.444 4.444 4.575 -0.131 RESID 109 (V): CA 55.640 55.640 58.213 -2.573 RESID 109 (V): CB 31.153 31.153 32.288 -1.135 RESID 109 (V): H 8.007 8.007 8.031 -0.024 RESID 110 (P): HA 4.361 4.361 4.702 -0.341 RESID 110 (P): C 173.778 173.778 176.355 -2.577 RESID 110 (P): CA 59.737 59.737 62.362 -2.626 RESID 110 (P): CB 29.710 29.710 32.919 -3.209 RESID 111 (S): N 120.434 120.434 114.450 5.984 RESID 111 (S): HA 4.139 4.139 4.557 -0.418 RESID 111 (S): C 172.475 172.475 173.771 -1.296 RESID 111 (S): CA 57.674 57.674 58.945 -1.271 RESID 111 (S): CB 60.580 60.580 64.888 -4.308 RESID 111 (S): H 9.945 9.945 8.748 1.197 RESID 112 (R): N 121.013 121.013 121.705 -0.692 RESID 112 (R): HA 4.253 4.253 4.484 -0.231 RESID 112 (R): C 172.216 172.216 174.335 -2.119 RESID 112 (R): CA 53.071 53.071 56.035 -2.964 RESID 112 (R): CB 27.963 27.963 31.655 -3.692 RESID 112 (R): H 7.861 7.861 8.180 -0.319 N HA C CA CB H RESID 3 (P): ----- -0.259 -2.013 -2.654 -0.728 ----- RESID 4 (L): 6.979 -0.598 -2.140 -3.022 -2.023 0.187 RESID 5 (A): -1.018 -2.478 -2.383 -2.567 -1.956 -0.496 RESID 6 (T): -0.684 -0.378 -6.448 -3.352 -2.354 -1.269 RESID 7 (Q): -6.774 -0.036 -3.806 -2.803 -0.103 -0.527 RESID 8 (C): 1.176 0.172 -1.758 -3.123 -0.692 0.994 RESID 9 (F): -3.297 -0.153 -4.232 -2.007 -2.421 0.586 RESID 10 (Q): 3.658 0.017 -0.812 -3.950 -2.326 0.452 RESID 11 (L): 9.534 0.433 -3.696 -2.697 -2.601 1.289 RESID 12 (S): 0.821 0.277 -2.417 -3.503 0.122 0.514 RESID 13 (N): -2.878 -0.347 -2.439 -2.688 -4.332 0.231 RESID 14 (M): -5.406 0.368 -3.447 -2.936 -3.140 0.272 RESID 15 (F): -0.542 -0.236 -3.148 -2.530 -3.382 -0.033 RESID 16 (N): -0.039 -0.307 ----- -2.874 -3.162 -0.171 RESID 17 (P): ----- -0.304 -1.600 -2.437 -2.707 ----- RESID 18 (Q): 0.865 -0.284 -0.878 -1.369 -3.356 -0.111 RESID 19 (T): -3.647 -0.332 -0.777 -2.289 -2.754 0.305 RESID 20 (E): -0.495 -0.459 -1.027 -2.502 -4.521 -0.270 RESID 21 (E): 0.775 -0.113 -1.174 -2.582 -2.467 -0.467 RESID 22 (E): 3.159 -0.192 -1.910 -2.511 -3.670 0.062 RESID 23 (V): -1.815 -0.204 -0.904 -1.179 -1.292 -0.422 RESID 24 (G): -0.859 ----- -1.362 -2.487 ----- 0.411 RESID 25 (W): 0.773 -0.175 -1.783 -2.728 -3.074 ----- RESID 26 (D): -2.362 -0.799 -2.977 -3.765 -6.260 0.144 RESID 27 (T): 3.199 -0.423 -4.149 -3.045 -3.440 -0.355 RESID 28 (E): -1.137 -0.413 -3.291 -1.603 -2.548 -0.776 RESID 29 (I): -3.051 -0.030 -3.371 -3.775 -2.496 -0.320 RESID 30 (K): -1.715 -0.490 -3.432 -1.901 -2.425 -0.247 RESID 31 (D): 0.093 -0.160 -2.520 -2.231 -3.577 0.476 RESID 32 (D): 0.549 -0.282 -1.855 -2.212 -3.692 0.266 RESID 33 (V): 2.908 -0.433 -2.156 -0.675 -2.716 0.654 RESID 34 (I): 0.687 -0.352 -3.134 -2.194 -1.651 1.753 RESID 35 (E): -1.479 -0.151 -2.735 -2.601 -2.166 0.075 RESID 36 (E): -2.340 -0.186 -2.691 -3.090 -2.856 -0.307 RESID 37 (C): -2.620 -0.121 -0.737 -0.700 -2.572 0.666 RESID 38 (N): 4.335 -0.118 -1.957 -3.176 -3.958 0.209 RESID 39 (K): 3.690 -0.393 -2.585 -1.807 -3.379 -0.617 RESID 40 (H): -2.545 0.153 -3.350 -4.979 -2.392 -0.095 RESID 41 (G): -0.251 ----- -2.478 -2.642 ----- -0.789 RESID 42 (G): -0.394 ----- -3.349 -3.328 ----- -0.103 RESID 43 (V): -6.879 -0.469 -4.928 -0.962 -3.685 0.076 RESID 44 (I): -6.034 0.107 -2.253 -2.691 -1.991 -0.026 RESID 45 (H): 5.227 -0.302 -4.143 -0.558 -2.365 0.109 RESID 46 (I): -1.750 0.077 -3.285 -3.373 -2.548 -0.751 RESID 47 (Y): -2.459 -0.407 -2.167 -1.612 0.082 0.148 RESID 48 (V): 1.474 0.010 -4.539 -3.919 -2.695 -0.327 RESID 49 (D): -1.077 -0.112 -2.868 -1.738 -2.780 0.012 RESID 50 (K): 1.480 0.241 -3.954 -2.830 -1.766 -0.397 RESID 51 (N): -2.955 0.137 -3.186 -2.271 -1.355 -0.246 RESID 52 (S): -1.882 0.070 -2.128 -4.992 -2.292 0.075 RESID 53 (A): 2.623 -0.487 -1.700 -1.700 -4.196 -0.013 RESID 54 (Q): -4.582 -0.198 -1.332 -1.523 -3.660 -0.018 RESID 55 (G): 1.481 ----- ----- 0.289 ----- -1.297 RESID 56 (N): -3.703 0.741 -1.757 -3.174 -2.105 -0.264 RESID 57 (V): 0.154 0.051 -3.379 -2.116 -1.283 0.625 RESID 58 (Y): 0.557 0.559 -4.127 -3.596 -1.202 0.353 RESID 59 (V): 0.000 -0.240 -3.023 -1.598 -1.809 0.519 RESID 60 (K): -2.277 -0.084 -1.774 -2.305 -1.806 -0.250 RESID 61 (C): 4.055 -0.336 ----- -0.132 -1.799 0.253 RESID 62 (P): ----- -0.190 -4.600 -2.810 -2.726 ----- RESID 63 (S): -5.363 -0.100 -3.284 -3.979 -3.128 -0.948 RESID 64 (I): -1.726 -0.329 -3.370 -2.421 -2.544 -0.077 RESID 65 (A): -1.957 -0.080 -1.181 -2.324 -2.219 -0.217 RESID 66 (A): -1.490 -0.228 -3.342 -2.204 -2.419 0.227 RESID 67 (A): -1.460 0.522 -3.299 -1.539 -1.263 -0.059 RESID 68 (I): -1.891 0.561 -2.087 -3.940 -1.155 0.142 RESID 69 (A): -1.856 -0.166 -2.008 -3.428 -2.325 -0.706 RESID 70 (A): 0.054 0.048 -3.322 -1.526 -1.280 0.078 RESID 71 (V): 1.524 -0.675 -2.497 -2.015 -3.204 0.697 RESID 72 (N): -1.939 -0.212 -2.022 -2.497 -2.726 -0.236 RESID 73 (A): -0.775 -0.071 -2.559 -2.941 -1.483 -0.182 RESID 74 (L): 2.297 -0.298 -3.749 -1.966 -1.466 0.439 RESID 75 (H): -2.138 -0.491 -1.118 -1.078 -1.114 0.311 RESID 76 (G): 0.329 ----- ----- -2.544 ----- -0.522 RESID 77 (R): 0.295 -0.185 -1.384 -3.377 -2.681 -0.245 RESID 78 (W): 2.249 -0.207 -2.329 -2.454 -3.312 -0.044 RESID 79 (F): 2.278 0.184 -5.906 -4.097 -1.145 0.605 RESID 80 (A): 6.878 -0.496 -2.221 -2.944 -2.478 0.856 RESID 81 (G): -1.831 ----- -2.180 -2.303 ----- 0.163 RESID 82 (K): 0.904 -0.156 -3.926 -2.321 -2.593 -0.224 RESID 83 (M): 1.198 -0.142 -1.913 -2.539 -2.794 -0.094 RESID 84 (I): 3.931 0.045 -1.310 -0.185 -2.861 -0.083 RESID 85 (T): -0.424 1.345 ----- -4.109 -1.336 -0.715 RESID 86 (A): -0.223 0.288 -3.141 -2.589 1.596 2.780 RESID 87 (A): 3.653 -0.241 -1.122 -3.768 -1.241 0.211 RESID 88 (Y): 0.596 -0.206 -2.842 0.273 -3.354 -0.388 RESID 89 (V): 2.422 0.120 ----- -3.148 -0.137 -0.101 RESID 90 (P): ----- -0.251 ----- -2.545 -1.605 ----- RESID 91 (L): 0.456 -0.337 ----- -3.033 -2.155 0.058 RESID 92 (P): ----- -0.088 -0.419 -1.770 -3.497 ----- RESID 93 (T): -1.722 -0.531 -3.192 -2.775 -3.643 -1.219 RESID 94 (Y): 0.633 -0.737 -1.756 0.253 -0.491 -0.695 RESID 95 (H): -1.452 0.178 -3.358 -4.650 -2.713 -0.073 RESID 96 (N): -0.620 -0.017 -1.140 -2.349 -2.298 -0.426 RESID 97 (L): -0.843 -0.635 ----- -3.429 -3.266 -0.421 RESID 98 (F): -1.864 -0.252 ----- -0.593 -3.261 -0.427 RESID 99 (P): ----- -0.195 0.067 -1.140 -3.130 ----- RESID 100 (D): -1.898 -0.330 -2.901 -3.069 -4.648 0.441 RESID 101 (S): -1.157 -0.256 -2.946 -3.108 -0.892 0.316 RESID 102 (M): 3.115 -0.975 -3.002 -1.305 -0.821 -0.534 RESID 103 (T): -4.855 -0.037 -3.822 -4.360 -3.385 -0.576 RESID 104 (A): 0.042 0.029 -3.218 -2.280 -2.461 -0.697 RESID 105 (T): -4.743 0.124 -2.759 -3.497 -0.702 0.591 RESID 106 (Q): 1.762 -0.170 -2.197 -1.879 -1.941 0.228 RESID 107 (L): 0.262 -0.134 -3.294 -2.445 -4.465 -0.179 RESID 108 (L): -0.852 -0.222 -2.283 -1.901 -3.858 -0.274 RESID 109 (V): -1.777 -0.131 ----- -2.573 -1.135 -0.024 RESID 110 (P): ----- -0.341 -2.577 -2.626 -3.209 ----- RESID 111 (S): 5.984 -0.418 -1.296 -1.271 -4.308 1.197 RESID 112 (R): -0.692 -0.231 -2.119 -2.964 -3.692 -0.319 DATA CS_STAT_INFO N RMS: 2.872 ppm Count: 104 Average Difference: 0.204 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 105 Average Difference: 0.170 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 2.829 ppm Count: 99 Average Difference: 2.590 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 2.689 ppm Count: 111 Average Difference: 2.475 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 2.700 ppm Count: 105 Average Difference: 2.424 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 103 Average Difference: 0.005 +/- 0.584 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 122.143 3.576 RESID 2 (Q): HA 4.571 4.571 4.756 -0.185 RESID 2 (Q): CA 50.502 50.502 53.989 -3.487 RESID 2 (Q): CB 26.254 26.254 30.061 -3.807 RESID 2 (Q): H 8.471 8.471 8.120 0.351 RESID 3 (P): HA 4.311 4.311 4.360 -0.049 RESID 3 (P): C 173.634 173.634 175.705 -2.071 RESID 3 (P): CA 60.349 60.349 63.032 -2.683 RESID 3 (P): CB 29.678 29.678 31.174 -1.496 RESID 4 (L): N 122.253 122.253 127.123 -4.870 RESID 4 (L): HA 4.133 4.133 4.512 -0.379 RESID 4 (L): C 172.946 172.946 175.607 -2.661 RESID 4 (L): CA 51.900 51.900 54.111 -2.212 RESID 4 (L): CB 39.711 39.711 41.782 -2.071 RESID 4 (L): H 7.912 7.912 7.700 0.212 RESID 5 (A): N 122.619 122.619 127.963 -5.344 RESID 5 (A): HA 2.385 2.385 4.348 -1.963 RESID 5 (A): C 174.164 174.164 176.817 -2.653 RESID 5 (A): CA 49.205 49.205 53.002 -3.797 RESID 5 (A): CB 17.058 17.058 18.701 -1.643 RESID 5 (A): H 7.415 7.415 8.555 -1.140 RESID 6 (T): N 112.768 112.768 115.083 -2.315 RESID 6 (T): HA 4.393 4.393 4.579 -0.186 RESID 6 (T): C 168.908 168.908 174.181 -5.273 RESID 6 (T): CA 56.371 56.371 60.479 -4.108 RESID 6 (T): CB 68.874 68.874 71.705 -2.831 RESID 6 (T): H 6.601 6.601 7.973 -1.372 RESID 7 (Q): N 111.707 111.707 118.633 -6.926 RESID 7 (Q): HA 4.344 4.344 4.261 0.083 RESID 7 (Q): C 171.068 171.068 174.971 -3.903 RESID 7 (Q): CA 53.795 53.795 57.288 -3.493 RESID 7 (Q): CB 28.252 28.252 28.409 -0.157 RESID 7 (Q): H 8.547 8.547 8.734 -0.187 RESID 8 (C): N 118.669 118.669 117.479 1.190 RESID 8 (C): HA 5.389 5.389 5.200 0.189 RESID 8 (C): C 171.026 171.026 173.890 -2.864 RESID 8 (C): CA 53.652 53.652 57.859 -4.207 RESID 8 (C): CB 29.416 29.416 31.072 -1.656 RESID 8 (C): H 8.558 8.558 7.669 0.889 RESID 9 (F): N 117.117 117.117 118.922 -1.805 RESID 9 (F): HA 5.369 5.369 5.573 -0.204 RESID 9 (F): C 168.313 168.313 172.846 -4.533 RESID 9 (F): CA 53.341 53.341 55.682 -2.341 RESID 9 (F): CB 39.008 39.008 42.177 -3.169 RESID 9 (F): H 9.533 9.533 9.063 0.470 RESID 10 (Q): N 118.344 118.344 116.267 2.077 RESID 10 (Q): HA 5.063 5.063 5.189 -0.126 RESID 10 (Q): C 173.280 173.280 174.267 -0.987 RESID 10 (Q): CA 50.242 50.242 53.888 -3.646 RESID 10 (Q): CB 30.263 30.263 32.727 -2.464 RESID 10 (Q): H 9.299 9.299 9.124 0.175 RESID 11 (L): N 128.664 128.664 121.299 7.365 RESID 11 (L): HA 5.474 5.474 5.052 0.422 RESID 11 (L): C 173.987 173.987 177.345 -3.358 RESID 11 (L): CA 50.153 50.153 53.756 -3.603 RESID 11 (L): CB 41.779 41.779 44.169 -2.390 RESID 11 (L): H 9.679 9.679 8.564 1.115 RESID 12 (S): N 115.661 115.661 114.056 1.605 RESID 12 (S): HA 4.877 4.877 4.734 0.143 RESID 12 (S): C 170.086 170.086 172.983 -2.897 RESID 12 (S): CA 54.698 54.698 58.133 -3.435 RESID 12 (S): CB 63.054 63.054 63.436 -0.382 RESID 12 (S): H 8.717 8.717 8.333 0.384 RESID 13 (N): N 114.812 114.812 118.198 -3.386 RESID 13 (N): HA 4.165 4.165 4.610 -0.445 RESID 13 (N): C 171.867 171.867 174.452 -2.585 RESID 13 (N): CA 51.269 51.269 53.460 -2.191 RESID 13 (N): CB 34.988 34.988 40.164 -5.176 RESID 13 (N): H 8.563 8.563 8.033 0.530 RESID 14 (M): N 113.100 113.100 118.892 -5.792 RESID 14 (M): HA 4.258 4.258 4.046 0.212 RESID 14 (M): C 171.935 171.935 175.024 -3.089 RESID 14 (M): CA 53.020 53.020 55.391 -2.370 RESID 14 (M): CB 29.746 29.746 32.568 -2.822 RESID 14 (M): H 8.261 8.261 8.061 0.200 RESID 15 (F): N 108.769 108.769 110.043 -1.274 RESID 15 (F): HA 4.485 4.485 4.666 -0.181 RESID 15 (F): C 170.024 170.024 173.290 -3.266 RESID 15 (F): CA 53.080 53.080 55.711 -2.631 RESID 15 (F): CB 36.300 36.300 39.485 -3.185 RESID 15 (F): H 6.804 6.804 6.729 0.075 RESID 16 (N): N 117.922 117.922 118.103 -0.181 RESID 16 (N): HA 4.932 4.932 5.229 -0.297 RESID 16 (N): CA 47.510 47.510 50.866 -3.356 RESID 16 (N): CB 36.512 36.512 41.153 -4.641 RESID 16 (N): H 8.681 8.681 8.881 -0.200 RESID 17 (P): HA 4.102 4.102 4.517 -0.415 RESID 17 (P): C 174.773 174.773 176.720 -1.947 RESID 17 (P): CA 61.933 61.933 64.413 -2.480 RESID 17 (P): CB 29.557 29.557 32.300 -2.743 RESID 18 (Q): N 116.462 116.462 117.220 -0.758 RESID 18 (Q): HA 4.146 4.146 4.357 -0.211 RESID 18 (Q): C 174.423 174.423 175.860 -1.437 RESID 18 (Q): CA 54.067 54.067 55.874 -1.807 RESID 18 (Q): CB 26.326 26.326 29.401 -3.075 RESID 18 (Q): H 7.934 7.934 8.090 -0.156 RESID 19 (T): N 112.362 112.362 116.274 -3.912 RESID 19 (T): HA 4.176 4.176 4.432 -0.256 RESID 19 (T): C 171.908 171.908 172.878 -0.970 RESID 19 (T): CA 59.509 59.509 61.736 -2.227 RESID 19 (T): CB 66.360 66.360 69.037 -2.677 RESID 19 (T): H 7.723 7.723 7.629 0.094 RESID 20 (E): N 120.326 120.326 122.200 -1.874 RESID 20 (E): HA 3.658 3.658 3.912 -0.254 RESID 20 (E): C 173.311 173.311 174.834 -1.523 RESID 20 (E): CA 53.164 53.164 55.181 -2.018 RESID 20 (E): CB 25.837 25.837 31.206 -5.369 RESID 20 (E): H 7.312 7.312 8.265 -0.953 RESID 21 (E): N 120.796 120.796 119.792 1.004 RESID 21 (E): HA 4.162 4.162 4.501 -0.339 RESID 21 (E): C 173.747 173.747 174.916 -1.169 RESID 21 (E): CA 53.873 53.873 55.172 -1.299 RESID 21 (E): CB 28.445 28.445 33.115 -4.670 RESID 21 (E): H 8.011 8.011 7.911 0.100 RESID 22 (E): N 121.370 121.370 119.966 1.404 RESID 22 (E): HA 4.393 4.393 4.359 0.034 RESID 22 (E): C 173.536 173.536 176.938 -3.402 RESID 22 (E): CA 52.982 52.982 56.231 -3.249 RESID 22 (E): CB 28.012 28.012 30.341 -2.329 RESID 22 (E): H 8.039 8.039 8.594 -0.555 RESID 23 (V): N 123.340 123.340 121.146 2.194 RESID 23 (V): HA 3.901 3.901 3.830 0.071 RESID 23 (V): C 175.077 175.077 175.860 -0.783 RESID 23 (V): CA 61.540 61.540 64.187 -2.647 RESID 23 (V): CB 29.361 29.361 28.923 0.438 RESID 23 (V): H 8.447 8.447 8.527 -0.080 RESID 24 (G): N 114.476 114.476 114.763 -0.287 RESID 24 (G): C 173.717 173.717 175.030 -1.313 RESID 24 (G): CA 42.667 42.667 45.833 -3.166 RESID 24 (G): H 9.087 9.087 8.564 0.523 RESID 25 (W): N 121.382 121.382 121.574 -0.192 RESID 25 (W): HA 4.214 4.214 4.948 -0.734 RESID 25 (W): C 174.056 174.056 175.590 -1.534 RESID 25 (W): CA 56.093 56.093 58.556 -2.463 RESID 25 (W): CB 25.016 25.016 28.741 -3.725 RESID 26 (D): N 118.789 118.789 120.221 -1.432 RESID 26 (D): HA 3.261 3.261 4.186 -0.925 RESID 26 (D): C 174.709 174.709 177.397 -2.688 RESID 26 (D): CA 52.705 52.705 55.377 -2.672 RESID 26 (D): CB 34.503 34.503 39.669 -5.166 RESID 26 (D): H 7.939 7.939 7.744 0.195 RESID 27 (T): N 118.934 118.934 117.473 1.461 RESID 27 (T): HA 3.552 3.552 3.974 -0.422 RESID 27 (T): C 172.390 172.390 176.170 -3.780 RESID 27 (T): CA 63.307 63.307 67.120 -3.813 RESID 27 (T): CB 65.331 65.331 69.077 -3.746 RESID 27 (T): H 7.103 7.103 8.350 -1.247 RESID 28 (E): N 120.484 120.484 121.471 -0.987 RESID 28 (E): HA 3.978 3.978 4.111 -0.133 RESID 28 (E): C 175.447 175.447 178.603 -3.156 RESID 28 (E): CA 56.760 56.760 59.079 -2.319 RESID 28 (E): CB 26.418 26.418 28.908 -2.490 RESID 28 (E): H 7.473 7.473 8.013 -0.540 RESID 29 (I): N 116.961 116.961 119.859 -2.898 RESID 29 (I): HA 3.773 3.773 3.871 -0.098 RESID 29 (I): C 174.605 174.605 178.009 -3.404 RESID 29 (I): CA 61.243 61.243 64.434 -3.191 RESID 29 (I): CB 35.267 35.267 38.073 -2.806 RESID 29 (I): H 7.113 7.113 8.154 -1.041 RESID 30 (K): N 118.457 118.457 120.174 -1.717 RESID 30 (K): HA 3.430 3.430 4.023 -0.593 RESID 30 (K): C 174.886 174.886 178.235 -3.349 RESID 30 (K): CA 57.872 57.872 59.391 -1.519 RESID 30 (K): CB 29.680 29.680 32.126 -2.446 RESID 30 (K): H 7.480 7.480 7.421 0.059 RESID 31 (D): N 118.630 118.630 120.194 -1.564 RESID 31 (D): HA 4.233 4.233 4.290 -0.057 RESID 31 (D): C 175.558 175.558 178.063 -2.505 RESID 31 (D): CA 55.137 55.137 57.692 -2.555 RESID 31 (D): CB 36.829 36.829 40.719 -3.890 RESID 31 (D): H 8.334 8.334 7.913 0.421 RESID 32 (D): N 120.576 120.576 120.034 0.542 RESID 32 (D): HA 4.277 4.277 4.420 -0.143 RESID 32 (D): C 176.966 176.966 178.999 -2.033 RESID 32 (D): CA 54.829 54.829 57.418 -2.589 RESID 32 (D): CB 37.331 37.331 40.667 -3.336 RESID 32 (D): H 8.189 8.189 7.802 0.387 RESID 33 (V): N 121.083 121.083 117.597 3.486 RESID 33 (V): HA 3.444 3.444 3.806 -0.362 RESID 33 (V): C 175.529 175.529 177.969 -2.440 RESID 33 (V): CA 64.511 64.511 65.365 -0.854 RESID 33 (V): CB 28.920 28.920 31.898 -2.978 RESID 33 (V): H 8.069 8.069 7.575 0.494 RESID 34 (I): N 122.145 122.145 121.095 1.050 RESID 34 (I): HA 3.272 3.272 3.711 -0.439 RESID 34 (I): C 174.723 174.723 177.889 -3.166 RESID 34 (I): CA 63.723 63.723 65.151 -1.428 RESID 34 (I): CB 35.949 35.949 37.713 -1.764 RESID 34 (I): H 8.887 8.887 7.581 1.306 RESID 35 (E): N 117.927 117.927 119.796 -1.869 RESID 35 (E): HA 3.830 3.830 3.971 -0.141 RESID 35 (E): C 176.747 176.747 179.382 -2.635 RESID 35 (E): CA 57.183 57.183 59.882 -2.699 RESID 35 (E): CB 26.969 26.969 29.180 -2.211 RESID 35 (E): H 8.565 8.565 8.517 0.048 RESID 36 (E): N 117.299 117.299 120.050 -2.751 RESID 36 (E): HA 4.012 4.012 4.171 -0.159 RESID 36 (E): C 176.604 176.604 179.489 -2.885 RESID 36 (E): CA 56.357 56.357 59.517 -3.160 RESID 36 (E): CB 26.612 26.612 29.597 -2.985 RESID 36 (E): H 7.523 7.523 8.153 -0.630 RESID 37 (C): N 116.308 116.308 118.316 -2.008 RESID 37 (C): HA 4.141 4.141 4.247 -0.106 RESID 37 (C): C 175.888 175.888 176.557 -0.669 RESID 37 (C): CA 61.915 61.915 64.098 -2.183 RESID 37 (C): CB 24.513 24.513 27.554 -3.041 RESID 37 (C): H 8.754 8.754 8.453 0.301 RESID 38 (N): N 121.598 121.598 116.497 5.101 RESID 38 (N): HA 4.452 4.452 4.549 -0.097 RESID 38 (N): C 174.340 174.340 176.244 -1.904 RESID 38 (N): CA 52.249 52.249 55.849 -3.600 RESID 38 (N): CB 34.488 34.488 38.618 -4.130 RESID 38 (N): H 8.800 8.800 8.437 0.363 RESID 39 (K): N 119.297 119.297 116.003 3.294 RESID 39 (K): HA 4.002 4.002 4.178 -0.176 RESID 39 (K): C 174.388 174.388 176.880 -2.492 RESID 39 (K): CA 55.239 55.239 57.406 -2.167 RESID 39 (K): CB 29.477 29.477 32.338 -2.861 RESID 39 (K): H 7.427 7.427 7.750 -0.323 RESID 40 (H): N 114.421 114.421 116.013 -1.592 RESID 40 (H): HA 4.896 4.896 4.804 0.092 RESID 40 (H): C 171.895 171.895 175.431 -3.536 RESID 40 (H): CA 51.758 51.758 56.191 -4.434 RESID 40 (H): CB 28.775 28.775 32.077 -3.302 RESID 40 (H): H 7.453 7.453 7.551 -0.098 RESID 41 (G): N 106.587 106.587 106.467 0.120 RESID 41 (G): C 171.376 171.376 173.935 -2.559 RESID 41 (G): CA 42.388 42.388 45.090 -2.702 RESID 41 (G): H 7.599 7.599 8.441 -0.842 RESID 42 (G): N 107.066 107.066 107.695 -0.629 RESID 42 (G): C 169.120 169.120 172.155 -3.035 RESID 42 (G): CA 41.518 41.518 44.910 -3.392 RESID 42 (G): H 7.942 7.942 8.123 -0.181 RESID 43 (V): N 114.640 114.640 119.569 -4.929 RESID 43 (V): HA 4.527 4.527 4.647 -0.120 RESID 43 (V): C 169.861 169.861 174.526 -4.665 RESID 43 (V): CA 58.404 58.404 59.943 -1.538 RESID 43 (V): CB 31.692 31.692 35.395 -3.703 RESID 43 (V): H 8.679 8.679 8.512 0.167 RESID 44 (I): N 115.792 115.792 122.205 -6.413 RESID 44 (I): HA 4.918 4.918 4.998 -0.080 RESID 44 (I): C 172.246 172.246 174.741 -2.495 RESID 44 (I): CA 57.770 57.770 60.442 -2.672 RESID 44 (I): CB 37.197 37.197 39.515 -2.318 RESID 44 (I): H 8.587 8.587 8.605 -0.018 RESID 45 (H): N 122.684 122.684 117.713 4.971 RESID 45 (H): HA 4.426 4.426 4.780 -0.354 RESID 45 (H): C 168.452 168.452 173.114 -4.662 RESID 45 (H): CA 55.548 55.548 56.081 -0.533 RESID 45 (H): CB 31.632 31.632 33.953 -2.321 RESID 45 (H): H 7.791 7.791 7.680 0.111 RESID 46 (I): N 123.917 123.917 124.557 -0.640 RESID 46 (I): HA 5.120 5.120 4.832 0.288 RESID 46 (I): C 170.171 170.171 173.630 -3.459 RESID 46 (I): CA 56.063 56.063 60.007 -3.944 RESID 46 (I): CB 39.753 39.753 42.334 -2.580 RESID 46 (I): H 7.391 7.391 8.250 -0.859 RESID 47 (Y): N 125.750 125.750 128.084 -2.334 RESID 47 (Y): HA 4.370 4.370 4.762 -0.392 RESID 47 (Y): C 171.029 171.029 173.124 -2.095 RESID 47 (Y): CA 54.800 54.800 57.767 -2.967 RESID 47 (Y): CB 39.851 39.851 40.790 -0.939 RESID 47 (Y): H 9.055 9.055 8.668 0.387 RESID 48 (V): N 129.720 129.720 129.033 0.687 RESID 48 (V): HA 3.869 3.869 3.857 0.012 RESID 48 (V): C 170.949 170.949 174.431 -3.482 RESID 48 (V): CA 59.328 59.328 62.608 -3.280 RESID 48 (V): CB 29.022 29.022 32.131 -3.109 RESID 48 (V): H 8.290 8.290 8.524 -0.234 RESID 49 (D): N 125.287 125.287 128.224 -2.937 RESID 49 (D): HA 4.703 4.703 4.538 0.165 RESID 49 (D): C 173.851 173.851 176.621 -2.770 RESID 49 (D): CA 50.349 50.349 51.748 -1.399 RESID 49 (D): CB 38.139 38.139 40.498 -2.359 RESID 49 (D): H 8.274 8.274 7.881 0.393 RESID 50 (K): N 125.099 125.099 124.382 0.717 RESID 50 (K): HA 4.096 4.096 3.881 0.215 RESID 50 (K): C 173.120 173.120 177.226 -4.106 RESID 50 (K): CA 56.284 56.284 58.401 -2.117 RESID 50 (K): CB 29.763 29.763 31.712 -1.949 RESID 50 (K): H 8.090 8.090 7.909 0.181 RESID 51 (N): N 114.422 114.422 117.281 -2.859 RESID 51 (N): HA 4.931 4.931 4.974 -0.043 RESID 51 (N): C 172.685 172.685 175.139 -2.454 RESID 51 (N): CA 50.744 50.744 52.926 -2.182 RESID 51 (N): CB 37.036 37.036 39.718 -2.682 RESID 51 (N): H 8.272 8.272 8.355 -0.083 RESID 52 (S): N 115.013 115.013 116.034 -1.021 RESID 52 (S): HA 4.410 4.410 4.525 -0.115 RESID 52 (S): C 172.628 172.628 174.738 -2.110 RESID 52 (S): CA 55.035 55.035 58.886 -3.851 RESID 52 (S): CB 61.604 61.604 64.310 -2.706 RESID 52 (S): H 7.920 7.920 8.041 -0.121 RESID 53 (A): N 129.163 129.163 126.159 3.004 RESID 53 (A): HA 4.088 4.088 4.555 -0.467 RESID 53 (A): C 175.951 175.951 177.279 -1.328 RESID 53 (A): CA 51.409 51.409 53.343 -1.935 RESID 53 (A): CB 15.878 15.878 19.513 -3.635 RESID 53 (A): H 8.837 8.837 8.613 0.224 RESID 54 (Q): N 113.081 113.081 116.814 -3.733 RESID 54 (Q): HA 4.202 4.202 4.431 -0.229 RESID 54 (Q): C 173.388 173.388 175.367 -1.979 RESID 54 (Q): CA 52.993 52.993 53.948 -0.955 RESID 54 (Q): CB 26.360 26.360 28.554 -2.194 RESID 54 (Q): H 7.836 7.836 7.618 0.218 RESID 55 (G): N 108.967 108.967 107.994 0.973 RESID 55 (G): CA 45.087 45.087 44.916 0.171 RESID 55 (G): H 7.191 7.191 8.478 -1.287 RESID 56 (N): N 114.505 114.505 117.623 -3.118 RESID 56 (N): HA 5.520 5.520 4.983 0.537 RESID 56 (N): C 172.166 172.166 174.186 -2.020 RESID 56 (N): CA 50.462 50.462 53.814 -3.352 RESID 56 (N): CB 38.400 38.400 40.502 -2.102 RESID 56 (N): H 7.614 7.614 7.997 -0.383 RESID 57 (V): N 119.859 119.859 119.375 0.484 RESID 57 (V): HA 4.692 4.692 4.482 0.210 RESID 57 (V): C 170.667 170.667 174.392 -3.725 RESID 57 (V): CA 58.163 58.163 61.281 -3.118 RESID 57 (V): CB 33.663 33.663 35.903 -2.240 RESID 57 (V): H 8.354 8.354 7.864 0.490 RESID 58 (Y): N 128.478 128.478 125.743 2.735 RESID 58 (Y): HA 4.937 4.937 4.851 0.086 RESID 58 (Y): C 170.605 170.605 174.493 -3.888 RESID 58 (Y): CA 55.354 55.354 57.308 -1.954 RESID 58 (Y): CB 37.775 37.775 40.696 -2.921 RESID 58 (Y): H 9.275 9.275 9.076 0.199 RESID 59 (V): N 123.117 123.117 121.664 1.453 RESID 59 (V): HA 4.462 4.462 4.582 -0.120 RESID 59 (V): C 170.875 170.875 174.066 -3.191 RESID 59 (V): CA 58.527 58.527 59.779 -1.252 RESID 59 (V): CB 32.611 32.611 35.991 -3.380 RESID 59 (V): H 8.860 8.860 8.478 0.382 RESID 60 (K): N 123.266 123.266 123.485 -0.219 RESID 60 (K): HA 4.745 4.745 4.798 -0.053 RESID 60 (K): C 173.399 173.399 175.445 -2.046 RESID 60 (K): CA 52.207 52.207 54.814 -2.607 RESID 60 (K): CB 34.244 34.244 35.810 -1.567 RESID 60 (K): H 8.668 8.668 8.019 0.649 RESID 61 (C): N 125.267 125.267 124.961 0.306 RESID 61 (C): HA 4.740 4.740 4.959 -0.219 RESID 61 (C): CA 56.393 56.393 56.771 -0.378 RESID 61 (C): CB 27.416 27.416 28.658 -1.242 RESID 61 (C): H 9.207 9.207 8.962 0.245 RESID 62 (P): HA 4.266 4.266 4.434 -0.168 RESID 62 (P): C 171.443 171.443 175.834 -4.391 RESID 62 (P): CA 61.167 61.167 64.341 -3.174 RESID 62 (P): CB 29.450 29.450 32.241 -2.791 RESID 63 (S): N 108.558 108.558 111.353 -2.795 RESID 63 (S): HA 4.606 4.606 4.732 -0.126 RESID 63 (S): C 171.147 171.147 174.362 -3.215 RESID 63 (S): CA 53.259 53.259 56.843 -3.584 RESID 63 (S): CB 63.378 63.378 66.405 -3.027 RESID 63 (S): H 6.990 6.990 7.564 -0.574 RESID 64 (I): N 122.885 122.885 124.046 -1.161 RESID 64 (I): HA 3.462 3.462 3.748 -0.286 RESID 64 (I): C 174.204 174.204 177.325 -3.121 RESID 64 (I): CA 62.955 62.955 65.474 -2.519 RESID 64 (I): CB 35.297 35.297 37.614 -2.317 RESID 64 (I): H 8.786 8.786 8.873 -0.087 RESID 65 (A): N 120.653 120.653 122.752 -2.099 RESID 65 (A): HA 3.890 3.890 4.061 -0.171 RESID 65 (A): C 177.926 177.926 179.322 -1.396 RESID 65 (A): CA 52.772 52.772 55.288 -2.516 RESID 65 (A): CB 15.552 15.552 17.718 -2.166 RESID 65 (A): H 8.287 8.287 8.256 0.031 RESID 66 (A): N 119.802 119.802 121.854 -2.052 RESID 66 (A): HA 4.344 4.344 4.406 -0.062 RESID 66 (A): C 176.063 176.063 179.657 -3.594 RESID 66 (A): CA 52.108 52.108 54.764 -2.656 RESID 66 (A): CB 16.106 16.106 18.210 -2.104 RESID 66 (A): H 7.952 7.952 7.865 0.087 RESID 67 (A): N 121.626 121.626 121.891 -0.265 RESID 67 (A): HA 4.398 4.398 3.782 0.616 RESID 67 (A): C 175.824 175.824 179.406 -3.582 RESID 67 (A): CA 53.135 53.135 54.680 -1.545 RESID 67 (A): CB 17.020 17.020 18.235 -1.215 RESID 67 (A): H 7.332 7.332 7.425 -0.093 RESID 68 (I): N 117.793 117.793 119.719 -1.926 RESID 68 (I): HA 4.185 4.185 3.653 0.532 RESID 68 (I): C 176.163 176.163 178.270 -2.107 RESID 68 (I): CA 61.323 61.323 65.132 -3.809 RESID 68 (I): CB 36.657 36.657 37.887 -1.230 RESID 68 (I): H 8.655 8.655 8.341 0.314 RESID 69 (A): N 119.051 119.051 121.338 -2.287 RESID 69 (A): HA 3.836 3.836 3.892 -0.056 RESID 69 (A): C 177.325 177.325 179.139 -1.814 RESID 69 (A): CA 51.781 51.781 55.189 -3.408 RESID 69 (A): CB 15.767 15.767 17.999 -2.232 RESID 69 (A): H 7.377 7.377 7.955 -0.578 RESID 70 (A): N 121.378 121.378 121.414 -0.036 RESID 70 (A): HA 3.544 3.544 3.639 -0.095 RESID 70 (A): C 176.012 176.012 179.178 -3.166 RESID 70 (A): CA 52.966 52.966 54.566 -1.600 RESID 70 (A): CB 16.740 16.740 18.223 -1.483 RESID 70 (A): H 7.798 7.798 8.104 -0.306 RESID 71 (V): N 119.944 119.944 118.542 1.402 RESID 71 (V): HA 2.524 2.524 3.241 -0.717 RESID 71 (V): C 175.408 175.408 177.954 -2.546 RESID 71 (V): CA 64.993 64.993 66.545 -1.552 RESID 71 (V): CB 28.184 28.184 30.352 -2.168 RESID 71 (V): H 8.662 8.662 7.912 0.750 RESID 72 (N): N 114.981 114.981 118.034 -3.053 RESID 72 (N): HA 4.244 4.244 4.308 -0.064 RESID 72 (N): C 174.490 174.490 176.404 -1.914 RESID 72 (N): CA 52.776 52.776 56.432 -3.656 RESID 72 (N): CB 35.394 35.394 38.533 -3.139 RESID 72 (N): H 8.061 8.061 8.031 0.030 RESID 73 (A): N 120.308 120.308 121.068 -0.760 RESID 73 (A): HA 4.162 4.162 4.074 0.088 RESID 73 (A): C 176.245 176.245 179.057 -2.812 RESID 73 (A): CA 51.058 51.058 54.288 -3.230 RESID 73 (A): CB 17.457 17.457 18.636 -1.179 RESID 73 (A): H 7.230 7.230 7.428 -0.198 RESID 74 (L): N 118.156 118.156 115.716 2.440 RESID 74 (L): HA 4.021 4.021 4.106 -0.085 RESID 74 (L): C 173.863 173.863 177.931 -4.068 RESID 74 (L): CA 53.853 53.853 56.748 -2.895 RESID 74 (L): CB 41.552 41.552 42.576 -1.024 RESID 74 (L): H 7.856 7.856 7.531 0.325 RESID 75 (H): N 117.126 117.126 118.529 -1.403 RESID 75 (H): HA 3.830 3.830 4.345 -0.515 RESID 75 (H): C 174.851 174.851 175.774 -0.923 RESID 75 (H): CA 56.621 56.621 57.504 -0.883 RESID 75 (H): CB 28.299 28.299 28.827 -0.528 RESID 75 (H): H 8.434 8.434 8.028 0.406 RESID 76 (G): N 116.761 116.761 115.854 0.907 RESID 76 (G): CA 42.221 42.221 44.400 -2.179 RESID 76 (G): H 8.418 8.418 8.743 -0.325 RESID 77 (R): N 120.430 120.430 120.833 -0.403 RESID 77 (R): HA 4.248 4.248 4.427 -0.179 RESID 77 (R): C 173.536 173.536 174.812 -1.276 RESID 77 (R): CA 53.029 53.029 56.246 -3.217 RESID 77 (R): CB 29.058 29.058 31.962 -2.904 RESID 77 (R): H 7.385 7.385 7.743 -0.358 RESID 78 (W): N 122.989 122.989 121.412 1.577 RESID 78 (W): HA 4.941 4.941 5.112 -0.171 RESID 78 (W): C 173.888 173.888 176.163 -2.275 RESID 78 (W): CA 54.234 54.234 56.676 -2.442 RESID 78 (W): CB 26.923 26.923 30.213 -3.290 RESID 78 (W): H 8.463 8.463 8.499 -0.036 RESID 79 (F): N 126.899 126.899 124.952 1.947 RESID 79 (F): HA 4.637 4.637 4.535 0.102 RESID 79 (F): C 171.696 171.696 177.322 -5.626 RESID 79 (F): CA 54.624 54.624 58.520 -3.896 RESID 79 (F): CB 39.577 39.577 40.689 -1.112 RESID 79 (F): H 9.500 9.500 8.986 0.514 RESID 80 (A): N 130.285 130.285 124.796 5.489 RESID 80 (A): HA 3.705 3.705 4.234 -0.529 RESID 80 (A): C 174.560 174.560 176.982 -2.422 RESID 80 (A): CA 49.993 49.993 52.347 -2.354 RESID 80 (A): CB 14.479 14.479 16.553 -2.074 RESID 80 (A): H 8.840 8.840 8.410 0.430 RESID 81 (G): N 102.771 102.771 108.307 -5.536 RESID 81 (G): C 171.087 171.087 172.954 -1.867 RESID 81 (G): CA 42.891 42.891 45.033 -2.142 RESID 81 (G): H 8.268 8.268 8.376 -0.108 RESID 82 (K): N 120.307 120.307 119.320 0.987 RESID 82 (K): HA 4.469 4.469 4.357 0.112 RESID 82 (K): C 170.688 170.688 173.815 -3.127 RESID 82 (K): CA 52.029 52.029 54.871 -2.842 RESID 82 (K): CB 32.776 32.776 33.926 -1.150 RESID 82 (K): H 7.791 7.791 8.173 -0.382 RESID 83 (M): N 121.212 121.212 123.271 -2.059 RESID 83 (M): HA 3.871 3.871 4.135 -0.264 RESID 83 (M): C 173.474 173.474 175.037 -1.563 RESID 83 (M): CA 51.968 51.968 54.501 -2.533 RESID 83 (M): CB 30.275 30.275 32.887 -2.612 RESID 83 (M): H 7.953 7.953 8.295 -0.342 RESID 84 (I): N 128.512 128.512 128.153 0.359 RESID 84 (I): HA 4.230 4.230 4.096 0.134 RESID 84 (I): C 173.459 173.459 175.089 -1.630 RESID 84 (I): CA 58.832 58.832 59.887 -1.055 RESID 84 (I): CB 36.088 36.088 36.958 -0.870 RESID 84 (I): H 8.683 8.683 8.739 -0.056 RESID 85 (T): N 115.456 115.456 118.162 -2.706 RESID 85 (T): HA 4.825 4.825 5.155 -0.330 RESID 85 (T): CA 56.520 56.520 59.816 -3.296 RESID 85 (T): CB 68.803 68.803 71.970 -3.167 RESID 85 (T): H 7.318 7.318 8.220 -0.902 RESID 86 (A): N 128.004 128.004 123.550 4.454 RESID 86 (A): HA 5.542 5.542 5.305 0.237 RESID 86 (A): C 173.070 173.070 175.255 -2.185 RESID 86 (A): CA 47.491 47.491 49.815 -2.324 RESID 86 (A): CB 22.241 22.241 22.160 0.081 RESID 86 (A): H 10.712 10.712 8.068 2.644 RESID 87 (A): N 122.902 122.902 121.217 1.685 RESID 87 (A): HA 4.499 4.499 4.760 -0.261 RESID 87 (A): C 173.781 173.781 175.438 -1.657 RESID 87 (A): CA 47.989 47.989 51.293 -3.304 RESID 87 (A): CB 19.981 19.981 21.750 -1.769 RESID 87 (A): H 8.413 8.413 8.565 -0.152 RESID 88 (Y): N 120.267 120.267 120.159 0.108 RESID 88 (Y): HA 4.723 4.723 4.904 -0.181 RESID 88 (Y): C 173.615 173.615 176.293 -2.678 RESID 88 (Y): CA 57.556 57.556 57.966 -0.410 RESID 88 (Y): CB 36.474 36.474 39.574 -3.100 RESID 88 (Y): H 8.311 8.311 8.640 -0.329 RESID 89 (V): N 123.298 123.298 121.744 1.554 RESID 89 (V): HA 4.696 4.696 4.619 0.077 RESID 89 (V): CA 55.899 55.899 58.903 -3.004 RESID 89 (V): CB 33.445 33.445 35.688 -2.243 RESID 89 (V): H 8.420 8.420 8.570 -0.150 RESID 90 (P): HA 4.450 4.450 4.523 -0.073 RESID 90 (P): CA 60.310 60.310 63.107 -2.797 RESID 90 (P): CB 30.489 30.489 32.445 -1.956 RESID 91 (L): N 126.649 126.649 126.525 0.124 RESID 91 (L): HA 3.975 3.975 4.215 -0.240 RESID 91 (L): CA 56.691 56.691 59.734 -3.043 RESID 91 (L): CB 37.139 37.139 39.307 -2.168 RESID 91 (L): H 8.997 8.997 8.772 0.225 RESID 92 (P): HA 4.211 4.211 4.312 -0.101 RESID 92 (P): C 177.175 177.175 178.081 -0.906 RESID 92 (P): CA 63.104 63.104 65.396 -2.292 RESID 92 (P): CB 27.973 27.973 31.261 -3.288 RESID 93 (T): N 112.839 112.839 113.940 -1.101 RESID 93 (T): HA 3.827 3.827 4.351 -0.524 RESID 93 (T): C 172.669 172.669 175.848 -3.179 RESID 93 (T): CA 63.096 63.096 65.239 -2.143 RESID 93 (T): CB 65.968 65.968 69.483 -3.515 RESID 93 (T): H 6.528 6.528 7.695 -1.167 RESID 94 (Y): N 125.195 125.195 124.224 0.971 RESID 94 (Y): HA 3.515 3.515 4.181 -0.666 RESID 94 (Y): C 174.953 174.953 177.733 -2.780 RESID 94 (Y): CA 60.012 60.012 62.805 -2.793 RESID 94 (Y): CB 37.588 37.588 38.583 -0.995 RESID 94 (Y): H 8.263 8.263 8.847 -0.584 RESID 95 (H): N 114.994 114.994 116.541 -1.547 RESID 95 (H): HA 4.187 4.187 4.599 -0.412 RESID 95 (H): C 173.780 173.780 176.875 -3.095 RESID 95 (H): CA 53.471 53.471 58.666 -5.195 RESID 95 (H): CB 26.528 26.528 29.605 -3.077 RESID 95 (H): H 8.529 8.529 8.566 -0.037 RESID 96 (N): N 116.599 116.599 117.272 -0.673 RESID 96 (N): HA 4.315 4.315 4.515 -0.200 RESID 96 (N): C 175.849 175.849 176.412 -0.563 RESID 96 (N): CA 52.814 52.814 55.221 -2.407 RESID 96 (N): CB 36.453 36.453 38.486 -2.033 RESID 96 (N): H 7.343 7.343 7.622 -0.279 RESID 97 (L): N 119.316 119.316 118.881 0.435 RESID 97 (L): HA 3.406 3.406 3.930 -0.524 RESID 97 (L): CA 54.399 54.399 56.648 -2.249 RESID 97 (L): CB 39.614 39.614 42.581 -2.967 RESID 97 (L): H 7.299 7.299 7.363 -0.064 RESID 98 (F): N 113.688 113.688 115.238 -1.550 RESID 98 (F): HA 4.696 4.696 4.879 -0.183 RESID 98 (F): CA 54.399 54.399 54.772 -0.373 RESID 98 (F): CB 35.380 35.380 39.097 -3.717 RESID 98 (F): H 7.795 7.795 8.229 -0.434 RESID 99 (P): HA 4.430 4.430 4.399 0.031 RESID 99 (P): C 176.469 176.469 176.399 0.070 RESID 99 (P): CA 63.174 63.174 64.519 -1.345 RESID 99 (P): CB 28.822 28.822 31.482 -2.660 RESID 100 (D): N 115.482 115.482 116.921 -1.439 RESID 100 (D): HA 4.306 4.306 4.481 -0.175 RESID 100 (D): C 174.886 174.886 177.957 -3.071 RESID 100 (D): CA 53.064 53.064 55.598 -2.534 RESID 100 (D): CB 36.736 36.736 39.584 -2.848 RESID 100 (D): H 8.897 8.897 8.209 0.688 RESID 101 (S): N 114.743 114.743 116.921 -2.178 RESID 101 (S): HA 3.876 3.876 4.352 -0.476 RESID 101 (S): C 173.539 173.539 176.726 -3.187 RESID 101 (S): CA 58.183 58.183 61.183 -3.000 RESID 101 (S): CB 61.403 61.403 62.368 -0.965 RESID 101 (S): H 8.057 8.057 7.770 0.287 RESID 102 (M): N 122.103 122.103 119.148 2.955 RESID 102 (M): HA 3.340 3.340 4.320 -0.980 RESID 102 (M): C 174.488 174.488 177.334 -2.846 RESID 102 (M): CA 56.606 56.606 57.816 -1.210 RESID 102 (M): CB 31.312 31.312 31.849 -0.537 RESID 102 (M): H 7.319 7.319 8.014 -0.695 RESID 103 (T): N 104.780 104.780 109.754 -4.974 RESID 103 (T): HA 4.318 4.318 4.384 -0.066 RESID 103 (T): C 171.121 171.121 174.777 -3.656 RESID 103 (T): CA 57.203 57.203 62.026 -4.823 RESID 103 (T): CB 65.753 65.753 69.318 -3.565 RESID 103 (T): H 7.216 7.216 8.134 -0.918 RESID 104 (A): N 125.795 125.795 125.915 -0.120 RESID 104 (A): HA 4.347 4.347 4.378 -0.031 RESID 104 (A): C 174.370 174.370 177.427 -3.057 RESID 104 (A): CA 50.244 50.244 52.778 -2.534 RESID 104 (A): CB 16.077 16.077 18.828 -2.751 RESID 104 (A): H 6.605 6.605 7.397 -0.792 RESID 105 (T): N 111.482 111.482 113.426 -1.944 RESID 105 (T): HA 4.390 4.390 4.385 0.005 RESID 105 (T): C 171.563 171.563 174.753 -3.190 RESID 105 (T): CA 58.977 58.977 61.877 -2.900 RESID 105 (T): CB 68.537 68.537 69.700 -1.163 RESID 105 (T): H 8.698 8.698 8.092 0.606 RESID 106 (Q): N 123.003 123.003 120.421 2.582 RESID 106 (Q): HA 4.294 4.294 4.426 -0.132 RESID 106 (Q): C 172.973 172.973 175.179 -2.206 RESID 106 (Q): CA 52.710 52.710 54.672 -1.962 RESID 106 (Q): CB 27.282 27.282 29.370 -2.088 RESID 106 (Q): H 7.944 7.944 7.770 0.174 RESID 107 (L): N 124.765 124.765 124.797 -0.032 RESID 107 (L): HA 4.328 4.328 4.593 -0.265 RESID 107 (L): C 174.110 174.110 177.325 -3.215 RESID 107 (L): CA 52.798 52.798 54.886 -2.088 RESID 107 (L): CB 37.829 37.829 42.752 -4.923 RESID 107 (L): H 8.390 8.390 8.450 -0.060 RESID 108 (L): N 122.332 122.332 120.915 1.417 RESID 108 (L): HA 4.259 4.259 4.609 -0.350 RESID 108 (L): C 173.870 173.870 175.735 -1.865 RESID 108 (L): CA 52.092 52.092 54.578 -2.486 RESID 108 (L): CB 39.253 39.253 43.101 -3.848 RESID 108 (L): H 8.480 8.480 8.296 0.184 RESID 109 (V): N 115.421 115.421 114.549 0.872 RESID 109 (V): HA 4.444 4.444 4.636 -0.192 RESID 109 (V): CA 55.640 55.640 59.368 -3.728 RESID 109 (V): CB 31.153 31.153 32.658 -1.506 RESID 109 (V): H 8.007 8.007 7.827 0.180 RESID 110 (P): HA 4.361 4.361 4.666 -0.305 RESID 110 (P): C 173.778 173.778 175.899 -2.121 RESID 110 (P): CA 59.737 59.737 62.583 -2.846 RESID 110 (P): CB 29.710 29.710 33.234 -3.524 RESID 111 (S): N 120.434 120.434 114.732 5.702 RESID 111 (S): HA 4.139 4.139 4.591 -0.452 RESID 111 (S): C 172.475 172.475 174.215 -1.740 RESID 111 (S): CA 57.674 57.674 58.861 -1.187 RESID 111 (S): CB 60.580 60.580 65.507 -4.927 RESID 111 (S): H 9.945 9.945 9.436 0.509 RESID 112 (R): N 121.013 121.013 121.771 -0.758 RESID 112 (R): HA 4.253 4.253 4.487 -0.234 RESID 112 (R): C 172.216 172.216 173.418 -1.202 RESID 112 (R): CA 53.071 53.071 56.280 -3.209 RESID 112 (R): CB 27.963 27.963 31.689 -3.726 RESID 112 (R): H 7.861 7.861 8.673 -0.812 N HA C CA CB H RESID 3 (P): ----- -0.049 -2.071 -2.683 -1.496 ----- RESID 4 (L): -4.870 -0.379 -2.661 -2.212 -2.071 0.212 RESID 5 (A): -5.344 -1.963 -2.653 -3.797 -1.643 -1.140 RESID 6 (T): -2.315 -0.186 -5.273 -4.108 -2.831 -1.372 RESID 7 (Q): -6.926 0.083 -3.903 -3.493 -0.157 -0.187 RESID 8 (C): 1.190 0.189 -2.864 -4.207 -1.656 0.889 RESID 9 (F): -1.805 -0.204 -4.533 -2.341 -3.169 0.470 RESID 10 (Q): 2.077 -0.126 -0.987 -3.646 -2.464 0.175 RESID 11 (L): 7.365 0.422 -3.358 -3.603 -2.390 1.115 RESID 12 (S): 1.605 0.143 -2.897 -3.435 -0.382 0.384 RESID 13 (N): -3.386 -0.445 -2.585 -2.191 -5.176 0.530 RESID 14 (M): -5.792 0.212 -3.089 -2.370 -2.822 0.200 RESID 15 (F): -1.274 -0.181 -3.266 -2.631 -3.185 0.075 RESID 16 (N): -0.181 -0.297 ----- -3.356 -4.641 -0.200 RESID 17 (P): ----- -0.415 -1.947 -2.480 -2.743 ----- RESID 18 (Q): -0.758 -0.211 -1.437 -1.807 -3.075 -0.156 RESID 19 (T): -3.912 -0.256 -0.970 -2.227 -2.677 0.094 RESID 20 (E): -1.874 -0.254 -1.523 -2.018 -5.369 -0.953 RESID 21 (E): 1.004 -0.339 -1.169 -1.299 -4.670 0.100 RESID 22 (E): 1.404 0.034 -3.402 -3.249 -2.329 -0.555 RESID 23 (V): 2.194 0.071 -0.783 -2.647 0.438 -0.080 RESID 24 (G): -0.287 ----- -1.313 -3.166 ----- 0.523 RESID 25 (W): -0.192 -0.734 -1.534 -2.463 -3.725 ----- RESID 26 (D): -1.432 -0.925 -2.688 -2.672 -5.166 0.195 RESID 27 (T): 1.461 -0.422 -3.780 -3.813 -3.746 -1.247 RESID 28 (E): -0.987 -0.133 -3.156 -2.319 -2.490 -0.540 RESID 29 (I): -2.898 -0.098 -3.404 -3.191 -2.806 -1.041 RESID 30 (K): -1.717 -0.593 -3.349 -1.519 -2.446 0.059 RESID 31 (D): -1.564 -0.057 -2.505 -2.555 -3.890 0.421 RESID 32 (D): 0.542 -0.143 -2.033 -2.589 -3.336 0.387 RESID 33 (V): 3.486 -0.362 -2.440 -0.854 -2.978 0.494 RESID 34 (I): 1.050 -0.439 -3.166 -1.428 -1.764 1.306 RESID 35 (E): -1.869 -0.141 -2.635 -2.699 -2.211 0.048 RESID 36 (E): -2.751 -0.159 -2.885 -3.160 -2.985 -0.630 RESID 37 (C): -2.008 -0.106 -0.669 -2.183 -3.041 0.301 RESID 38 (N): 5.101 -0.097 -1.904 -3.600 -4.130 0.363 RESID 39 (K): 3.294 -0.176 -2.492 -2.167 -2.861 -0.323 RESID 40 (H): -1.592 0.092 -3.536 -4.434 -3.302 -0.098 RESID 41 (G): 0.120 ----- -2.559 -2.702 ----- -0.842 RESID 42 (G): -0.629 ----- -3.035 -3.392 ----- -0.181 RESID 43 (V): -4.929 -0.120 -4.665 -1.538 -3.703 0.167 RESID 44 (I): -6.413 -0.080 -2.495 -2.672 -2.318 -0.018 RESID 45 (H): 4.971 -0.354 -4.662 -0.533 -2.321 0.111 RESID 46 (I): -0.640 0.288 -3.459 -3.944 -2.580 -0.859 RESID 47 (Y): -2.334 -0.392 -2.095 -2.967 -0.939 0.387 RESID 48 (V): 0.687 0.012 -3.482 -3.280 -3.109 -0.234 RESID 49 (D): -2.937 0.165 -2.770 -1.399 -2.359 0.393 RESID 50 (K): 0.717 0.215 -4.106 -2.117 -1.949 0.181 RESID 51 (N): -2.859 -0.043 -2.454 -2.182 -2.682 -0.083 RESID 52 (S): -1.021 -0.115 -2.110 -3.851 -2.706 -0.121 RESID 53 (A): 3.004 -0.467 -1.328 -1.935 -3.635 0.224 RESID 54 (Q): -3.733 -0.229 -1.979 -0.955 -2.194 0.218 RESID 55 (G): 0.973 ----- ----- 0.171 ----- -1.287 RESID 56 (N): -3.118 0.537 -2.020 -3.352 -2.102 -0.383 RESID 57 (V): 0.484 0.210 -3.725 -3.118 -2.240 0.490 RESID 58 (Y): 2.735 0.086 -3.888 -1.954 -2.921 0.199 RESID 59 (V): 1.453 -0.120 -3.191 -1.252 -3.380 0.382 RESID 60 (K): -0.219 -0.053 -2.046 -2.607 -1.567 0.649 RESID 61 (C): 0.306 -0.219 ----- -0.378 -1.242 0.245 RESID 62 (P): ----- -0.168 -4.391 -3.174 -2.791 ----- RESID 63 (S): -2.795 -0.126 -3.215 -3.584 -3.027 -0.574 RESID 64 (I): -1.161 -0.286 -3.121 -2.519 -2.317 -0.087 RESID 65 (A): -2.099 -0.171 -1.396 -2.516 -2.166 0.031 RESID 66 (A): -2.052 -0.062 -3.594 -2.656 -2.104 0.087 RESID 67 (A): -0.265 0.616 -3.582 -1.545 -1.215 -0.093 RESID 68 (I): -1.926 0.532 -2.107 -3.809 -1.230 0.314 RESID 69 (A): -2.287 -0.056 -1.814 -3.408 -2.232 -0.578 RESID 70 (A): -0.036 -0.095 -3.166 -1.600 -1.483 -0.306 RESID 71 (V): 1.402 -0.717 -2.546 -1.552 -2.168 0.750 RESID 72 (N): -3.053 -0.064 -1.914 -3.656 -3.139 0.030 RESID 73 (A): -0.760 0.088 -2.812 -3.230 -1.179 -0.198 RESID 74 (L): 2.440 -0.085 -4.068 -2.895 -1.024 0.325 RESID 75 (H): -1.403 -0.515 -0.923 -0.883 -0.528 0.406 RESID 76 (G): 0.907 ----- ----- -2.179 ----- -0.325 RESID 77 (R): -0.403 -0.179 -1.276 -3.217 -2.904 -0.358 RESID 78 (W): 1.577 -0.171 -2.275 -2.442 -3.290 -0.036 RESID 79 (F): 1.947 0.102 -5.626 -3.896 -1.112 0.514 RESID 80 (A): 5.489 -0.529 -2.422 -2.354 -2.074 0.430 RESID 81 (G): -5.536 ----- -1.867 -2.142 ----- -0.108 RESID 82 (K): 0.987 0.112 -3.127 -2.842 -1.150 -0.382 RESID 83 (M): -2.059 -0.264 -1.563 -2.533 -2.612 -0.342 RESID 84 (I): 0.359 0.134 -1.630 -1.055 -0.870 -0.056 RESID 85 (T): -2.706 -0.330 ----- -3.296 -3.167 -0.902 RESID 86 (A): 4.454 0.237 -2.185 -2.324 0.081 2.644 RESID 87 (A): 1.685 -0.261 -1.657 -3.304 -1.769 -0.152 RESID 88 (Y): 0.108 -0.181 -2.678 -0.410 -3.100 -0.329 RESID 89 (V): 1.554 0.077 ----- -3.004 -2.243 -0.150 RESID 90 (P): ----- -0.073 ----- -2.797 -1.956 ----- RESID 91 (L): 0.124 -0.240 ----- -3.043 -2.168 0.225 RESID 92 (P): ----- -0.101 -0.906 -2.292 -3.288 ----- RESID 93 (T): -1.101 -0.524 -3.179 -2.143 -3.515 -1.167 RESID 94 (Y): 0.971 -0.666 -2.780 -2.793 -0.995 -0.584 RESID 95 (H): -1.547 -0.412 -3.095 -5.195 -3.077 -0.037 RESID 96 (N): -0.673 -0.200 -0.563 -2.407 -2.033 -0.279 RESID 97 (L): 0.435 -0.524 ----- -2.249 -2.967 -0.064 RESID 98 (F): -1.550 -0.183 ----- -0.373 -3.717 -0.434 RESID 99 (P): ----- 0.031 0.070 -1.345 -2.660 ----- RESID 100 (D): -1.439 -0.175 -3.071 -2.534 -2.848 0.688 RESID 101 (S): -2.178 -0.476 -3.187 -3.000 -0.965 0.287 RESID 102 (M): 2.955 -0.980 -2.846 -1.210 -0.537 -0.695 RESID 103 (T): -4.974 -0.066 -3.656 -4.823 -3.565 -0.918 RESID 104 (A): -0.120 -0.031 -3.057 -2.534 -2.751 -0.792 RESID 105 (T): -1.944 0.005 -3.190 -2.900 -1.163 0.606 RESID 106 (Q): 2.582 -0.132 -2.206 -1.962 -2.088 0.174 RESID 107 (L): -0.032 -0.265 -3.215 -2.088 -4.923 -0.060 RESID 108 (L): 1.417 -0.350 -1.865 -2.486 -3.848 0.184 RESID 109 (V): 0.872 -0.192 ----- -3.728 -1.506 0.180 RESID 110 (P): ----- -0.305 -2.121 -2.846 -3.524 ----- RESID 111 (S): 5.702 -0.452 -1.740 -1.187 -4.927 0.509 RESID 112 (R): -0.758 -0.234 -1.202 -3.209 -3.726 -0.812 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 104 Average Difference: 0.391 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 105 Average Difference: 0.175 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 2.806 ppm Count: 99 Average Difference: 2.603 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 2.749 ppm Count: 111 Average Difference: 2.570 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 2.788 ppm Count: 105 Average Difference: 2.540 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 103 Average Difference: 0.025 +/- 0.586 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 125.551 0.168 RESID 2 (Q): HA 4.571 4.571 4.474 0.097 RESID 2 (Q): CA 50.502 50.502 54.721 -4.219 RESID 2 (Q): CB 26.254 26.254 31.149 -4.895 RESID 2 (Q): H 8.471 8.471 8.373 0.098 RESID 3 (P): HA 4.311 4.311 4.341 -0.030 RESID 3 (P): C 173.634 173.634 175.836 -2.202 RESID 3 (P): CA 60.349 60.349 63.017 -2.668 RESID 3 (P): CB 29.678 29.678 31.057 -1.379 RESID 4 (L): N 122.253 122.253 126.205 -3.952 RESID 4 (L): HA 4.133 4.133 4.482 -0.349 RESID 4 (L): C 172.946 172.946 175.593 -2.647 RESID 4 (L): CA 51.900 51.900 54.326 -2.426 RESID 4 (L): CB 39.711 39.711 41.474 -1.762 RESID 4 (L): H 7.912 7.912 7.686 0.226 RESID 5 (A): N 122.619 122.619 128.199 -5.580 RESID 5 (A): HA 2.385 2.385 4.366 -1.981 RESID 5 (A): C 174.164 174.164 176.915 -2.751 RESID 5 (A): CA 49.205 49.205 51.911 -2.706 RESID 5 (A): CB 17.058 17.058 18.336 -1.278 RESID 5 (A): H 7.415 7.415 8.428 -1.013 RESID 6 (T): N 112.768 112.768 115.388 -2.620 RESID 6 (T): HA 4.393 4.393 4.611 -0.218 RESID 6 (T): C 168.908 168.908 175.358 -6.450 RESID 6 (T): CA 56.371 56.371 60.542 -4.171 RESID 6 (T): CB 68.874 68.874 71.704 -2.830 RESID 6 (T): H 6.601 6.601 7.973 -1.372 RESID 7 (Q): N 111.707 111.707 117.265 -5.558 RESID 7 (Q): HA 4.344 4.344 4.290 0.054 RESID 7 (Q): C 171.068 171.068 175.063 -3.995 RESID 7 (Q): CA 53.795 53.795 57.188 -3.393 RESID 7 (Q): CB 28.252 28.252 28.385 -0.133 RESID 7 (Q): H 8.547 8.547 8.879 -0.332 RESID 8 (C): N 118.669 118.669 116.417 2.252 RESID 8 (C): HA 5.389 5.389 5.002 0.387 RESID 8 (C): C 171.026 171.026 173.479 -2.453 RESID 8 (C): CA 53.652 53.652 57.529 -3.877 RESID 8 (C): CB 29.416 29.416 30.693 -1.277 RESID 8 (C): H 8.558 8.558 7.707 0.851 RESID 9 (F): N 117.117 117.117 118.829 -1.712 RESID 9 (F): HA 5.369 5.369 5.478 -0.109 RESID 9 (F): C 168.313 168.313 172.914 -4.601 RESID 9 (F): CA 53.341 53.341 55.672 -2.331 RESID 9 (F): CB 39.008 39.008 42.432 -3.424 RESID 9 (F): H 9.533 9.533 8.718 0.815 RESID 10 (Q): N 118.344 118.344 116.145 2.199 RESID 10 (Q): HA 5.063 5.063 5.073 -0.010 RESID 10 (Q): C 173.280 173.280 174.049 -0.769 RESID 10 (Q): CA 50.242 50.242 54.334 -4.092 RESID 10 (Q): CB 30.263 30.263 32.607 -2.344 RESID 10 (Q): H 9.299 9.299 9.197 0.102 RESID 11 (L): N 128.664 128.664 122.754 5.910 RESID 11 (L): HA 5.474 5.474 4.898 0.576 RESID 11 (L): C 173.987 173.987 177.560 -3.573 RESID 11 (L): CA 50.153 50.153 53.918 -3.765 RESID 11 (L): CB 41.779 41.779 43.896 -2.117 RESID 11 (L): H 9.679 9.679 8.691 0.988 RESID 12 (S): N 115.661 115.661 114.487 1.174 RESID 12 (S): HA 4.877 4.877 4.754 0.123 RESID 12 (S): C 170.086 170.086 172.758 -2.672 RESID 12 (S): CA 54.698 54.698 57.951 -3.253 RESID 12 (S): CB 63.054 63.054 63.653 -0.598 RESID 12 (S): H 8.717 8.717 8.411 0.306 RESID 13 (N): N 114.812 114.812 118.593 -3.781 RESID 13 (N): HA 4.165 4.165 4.654 -0.489 RESID 13 (N): C 171.867 171.867 173.489 -1.622 RESID 13 (N): CA 51.269 51.269 53.512 -2.243 RESID 13 (N): CB 34.988 34.988 39.147 -4.159 RESID 13 (N): H 8.563 8.563 7.924 0.639 RESID 14 (M): N 113.100 113.100 117.380 -4.280 RESID 14 (M): HA 4.258 4.258 4.193 0.065 RESID 14 (M): C 171.935 171.935 174.914 -2.979 RESID 14 (M): CA 53.020 53.020 55.278 -2.258 RESID 14 (M): CB 29.746 29.746 34.408 -4.662 RESID 14 (M): H 8.261 8.261 7.403 0.858 RESID 15 (F): N 108.769 108.769 114.764 -5.995 RESID 15 (F): HA 4.485 4.485 4.807 -0.322 RESID 15 (F): C 170.024 170.024 172.878 -2.854 RESID 15 (F): CA 53.080 53.080 55.856 -2.776 RESID 15 (F): CB 36.300 36.300 40.709 -4.409 RESID 15 (F): H 6.804 6.804 7.366 -0.562 RESID 16 (N): N 117.922 117.922 115.250 2.672 RESID 16 (N): HA 4.932 4.932 5.236 -0.304 RESID 16 (N): CA 47.510 47.510 50.547 -3.037 RESID 16 (N): CB 36.512 36.512 39.445 -2.933 RESID 16 (N): H 8.681 8.681 8.561 0.120 RESID 17 (P): HA 4.102 4.102 4.768 -0.666 RESID 17 (P): C 174.773 174.773 177.576 -2.803 RESID 17 (P): CA 61.933 61.933 64.713 -2.780 RESID 17 (P): CB 29.557 29.557 32.358 -2.801 RESID 18 (Q): N 116.462 116.462 116.952 -0.490 RESID 18 (Q): HA 4.146 4.146 4.270 -0.124 RESID 18 (Q): C 174.423 174.423 175.809 -1.386 RESID 18 (Q): CA 54.067 54.067 56.899 -2.832 RESID 18 (Q): CB 26.326 26.326 28.532 -2.206 RESID 18 (Q): H 7.934 7.934 8.318 -0.384 RESID 19 (T): N 112.362 112.362 113.129 -0.767 RESID 19 (T): HA 4.176 4.176 4.496 -0.320 RESID 19 (T): C 171.908 171.908 172.931 -1.023 RESID 19 (T): CA 59.509 59.509 62.236 -2.727 RESID 19 (T): CB 66.360 66.360 69.455 -3.095 RESID 19 (T): H 7.723 7.723 7.564 0.159 RESID 20 (E): N 120.326 120.326 121.970 -1.644 RESID 20 (E): HA 3.658 3.658 4.003 -0.345 RESID 20 (E): C 173.311 173.311 174.931 -1.620 RESID 20 (E): CA 53.164 53.164 56.019 -2.855 RESID 20 (E): CB 25.837 25.837 29.943 -4.106 RESID 20 (E): H 7.312 7.312 8.139 -0.827 RESID 21 (E): N 120.796 120.796 121.914 -1.118 RESID 21 (E): HA 4.162 4.162 4.373 -0.211 RESID 21 (E): C 173.747 173.747 176.041 -2.294 RESID 21 (E): CA 53.873 53.873 56.514 -2.641 RESID 21 (E): CB 28.445 28.445 30.632 -2.187 RESID 21 (E): H 8.011 8.011 8.333 -0.322 RESID 22 (E): N 121.370 121.370 119.771 1.599 RESID 22 (E): HA 4.393 4.393 4.645 -0.252 RESID 22 (E): C 173.536 173.536 174.794 -1.258 RESID 22 (E): CA 52.982 52.982 55.283 -2.301 RESID 22 (E): CB 28.012 28.012 31.955 -3.943 RESID 22 (E): H 8.039 8.039 7.780 0.259 RESID 23 (V): N 123.340 123.340 120.123 3.217 RESID 23 (V): HA 3.901 3.901 4.428 -0.527 RESID 23 (V): C 175.077 175.077 177.107 -2.030 RESID 23 (V): CA 61.540 61.540 61.852 -0.312 RESID 23 (V): CB 29.361 29.361 33.084 -3.723 RESID 23 (V): H 8.447 8.447 8.246 0.201 RESID 24 (G): N 114.476 114.476 115.984 -1.508 RESID 24 (G): C 173.717 173.717 175.782 -2.065 RESID 24 (G): CA 42.667 42.667 45.180 -2.513 RESID 24 (G): H 9.087 9.087 8.840 0.247 RESID 25 (W): N 121.382 121.382 120.041 1.341 RESID 25 (W): HA 4.214 4.214 4.694 -0.480 RESID 25 (W): C 174.056 174.056 175.773 -1.717 RESID 25 (W): CA 56.093 56.093 57.154 -1.060 RESID 25 (W): CB 25.016 25.016 28.710 -3.694 RESID 26 (D): N 118.789 118.789 120.044 -1.255 RESID 26 (D): HA 3.261 3.261 4.062 -0.801 RESID 26 (D): C 174.709 174.709 177.978 -3.269 RESID 26 (D): CA 52.705 52.705 56.458 -3.753 RESID 26 (D): CB 34.503 34.503 39.478 -4.975 RESID 26 (D): H 7.939 7.939 7.785 0.154 RESID 27 (T): N 118.934 118.934 116.572 2.362 RESID 27 (T): HA 3.552 3.552 4.021 -0.469 RESID 27 (T): C 172.390 172.390 176.449 -4.059 RESID 27 (T): CA 63.307 63.307 66.757 -3.450 RESID 27 (T): CB 65.331 65.331 68.774 -3.443 RESID 27 (T): H 7.103 7.103 8.149 -1.046 RESID 28 (E): N 120.484 120.484 121.149 -0.665 RESID 28 (E): HA 3.978 3.978 4.160 -0.182 RESID 28 (E): C 175.447 175.447 178.533 -3.086 RESID 28 (E): CA 56.760 56.760 59.271 -2.511 RESID 28 (E): CB 26.418 26.418 28.726 -2.308 RESID 28 (E): H 7.473 7.473 8.429 -0.956 RESID 29 (I): N 116.961 116.961 120.262 -3.301 RESID 29 (I): HA 3.773 3.773 4.015 -0.242 RESID 29 (I): C 174.605 174.605 177.709 -3.104 RESID 29 (I): CA 61.243 61.243 63.749 -2.506 RESID 29 (I): CB 35.267 35.267 38.076 -2.809 RESID 29 (I): H 7.113 7.113 7.615 -0.502 RESID 30 (K): N 118.457 118.457 121.424 -2.967 RESID 30 (K): HA 3.430 3.430 3.850 -0.420 RESID 30 (K): C 174.886 174.886 178.219 -3.333 RESID 30 (K): CA 57.872 57.872 60.323 -2.451 RESID 30 (K): CB 29.680 29.680 32.242 -2.562 RESID 30 (K): H 7.480 7.480 8.254 -0.774 RESID 31 (D): N 118.630 118.630 118.811 -0.181 RESID 31 (D): HA 4.233 4.233 4.377 -0.144 RESID 31 (D): C 175.558 175.558 178.578 -3.020 RESID 31 (D): CA 55.137 55.137 57.432 -2.295 RESID 31 (D): CB 36.829 36.829 40.657 -3.828 RESID 31 (D): H 8.334 8.334 7.742 0.592 RESID 32 (D): N 120.576 120.576 118.399 2.177 RESID 32 (D): HA 4.277 4.277 4.588 -0.311 RESID 32 (D): C 176.966 176.966 178.250 -1.284 RESID 32 (D): CA 54.829 54.829 57.088 -2.259 RESID 32 (D): CB 37.331 37.331 41.157 -3.826 RESID 32 (D): H 8.189 8.189 7.698 0.491 RESID 33 (V): N 121.083 121.083 119.578 1.505 RESID 33 (V): HA 3.444 3.444 3.820 -0.376 RESID 33 (V): C 175.529 175.529 177.767 -2.238 RESID 33 (V): CA 64.511 64.511 65.332 -0.821 RESID 33 (V): CB 28.920 28.920 31.509 -2.589 RESID 33 (V): H 8.069 8.069 7.571 0.498 RESID 34 (I): N 122.145 122.145 120.210 1.935 RESID 34 (I): HA 3.272 3.272 3.591 -0.319 RESID 34 (I): C 174.723 174.723 177.850 -3.127 RESID 34 (I): CA 63.723 63.723 65.498 -1.775 RESID 34 (I): CB 35.949 35.949 37.321 -1.371 RESID 34 (I): H 8.887 8.887 7.620 1.267 RESID 35 (E): N 117.927 117.927 119.977 -2.050 RESID 35 (E): HA 3.830 3.830 3.880 -0.050 RESID 35 (E): C 176.747 176.747 178.871 -2.124 RESID 35 (E): CA 57.183 57.183 60.329 -3.146 RESID 35 (E): CB 26.969 26.969 29.224 -2.255 RESID 35 (E): H 8.565 8.565 7.773 0.792 RESID 36 (E): N 117.299 117.299 118.969 -1.670 RESID 36 (E): HA 4.012 4.012 4.158 -0.146 RESID 36 (E): C 176.604 176.604 179.151 -2.547 RESID 36 (E): CA 56.357 56.357 58.858 -2.502 RESID 36 (E): CB 26.612 26.612 29.233 -2.621 RESID 36 (E): H 7.523 7.523 7.904 -0.381 RESID 37 (C): N 116.308 116.308 118.266 -1.958 RESID 37 (C): HA 4.141 4.141 3.822 0.319 RESID 37 (C): C 175.888 175.888 176.802 -0.914 RESID 37 (C): CA 61.915 61.915 62.539 -0.624 RESID 37 (C): CB 24.513 24.513 26.460 -1.947 RESID 37 (C): H 8.754 8.754 8.372 0.382 RESID 38 (N): N 121.598 121.598 118.904 2.694 RESID 38 (N): HA 4.452 4.452 4.391 0.061 RESID 38 (N): C 174.340 174.340 177.889 -3.549 RESID 38 (N): CA 52.249 52.249 55.638 -3.389 RESID 38 (N): CB 34.488 34.488 37.717 -3.229 RESID 38 (N): H 8.800 8.800 8.409 0.391 RESID 39 (K): N 119.297 119.297 119.808 -0.511 RESID 39 (K): HA 4.002 4.002 4.005 -0.003 RESID 39 (K): C 174.388 174.388 177.968 -3.580 RESID 39 (K): CA 55.239 55.239 59.250 -4.011 RESID 39 (K): CB 29.477 29.477 32.477 -3.000 RESID 39 (K): H 7.427 7.427 8.390 -0.963 RESID 40 (H): N 114.421 114.421 112.999 1.422 RESID 40 (H): HA 4.896 4.896 4.641 0.255 RESID 40 (H): C 171.895 171.895 175.771 -3.876 RESID 40 (H): CA 51.758 51.758 55.669 -3.911 RESID 40 (H): CB 28.775 28.775 30.329 -1.554 RESID 40 (H): H 7.453 7.453 7.406 0.047 RESID 41 (G): N 106.587 106.587 104.391 2.196 RESID 41 (G): C 171.376 171.376 174.242 -2.866 RESID 41 (G): CA 42.388 42.388 44.588 -2.200 RESID 41 (G): H 7.599 7.599 7.301 0.298 RESID 42 (G): N 107.066 107.066 109.400 -2.334 RESID 42 (G): C 169.120 169.120 172.251 -3.131 RESID 42 (G): CA 41.518 41.518 44.968 -3.450 RESID 42 (G): H 7.942 7.942 7.743 0.199 RESID 43 (V): N 114.640 114.640 118.308 -3.668 RESID 43 (V): HA 4.527 4.527 4.568 -0.041 RESID 43 (V): C 169.861 169.861 174.533 -4.672 RESID 43 (V): CA 58.404 58.404 60.236 -1.832 RESID 43 (V): CB 31.692 31.692 35.793 -4.101 RESID 43 (V): H 8.679 8.679 8.358 0.321 RESID 44 (I): N 115.792 115.792 122.355 -6.563 RESID 44 (I): HA 4.918 4.918 4.918 0.000 RESID 44 (I): C 172.246 172.246 174.790 -2.544 RESID 44 (I): CA 57.770 57.770 60.688 -2.918 RESID 44 (I): CB 37.197 37.197 39.026 -1.829 RESID 44 (I): H 8.587 8.587 8.115 0.472 RESID 45 (H): N 122.684 122.684 118.070 4.614 RESID 45 (H): HA 4.426 4.426 4.802 -0.376 RESID 45 (H): C 168.452 168.452 172.591 -4.139 RESID 45 (H): CA 55.548 55.548 56.122 -0.574 RESID 45 (H): CB 31.632 31.632 33.430 -1.798 RESID 45 (H): H 7.791 7.791 7.507 0.284 RESID 46 (I): N 123.917 123.917 125.537 -1.620 RESID 46 (I): HA 5.120 5.120 4.837 0.283 RESID 46 (I): C 170.171 170.171 173.160 -2.989 RESID 46 (I): CA 56.063 56.063 59.413 -3.349 RESID 46 (I): CB 39.753 39.753 42.046 -2.293 RESID 46 (I): H 7.391 7.391 7.918 -0.527 RESID 47 (Y): N 125.750 125.750 128.517 -2.767 RESID 47 (Y): HA 4.370 4.370 4.649 -0.279 RESID 47 (Y): C 171.029 171.029 172.982 -1.953 RESID 47 (Y): CA 54.800 54.800 57.610 -2.810 RESID 47 (Y): CB 39.851 39.851 41.037 -1.186 RESID 47 (Y): H 9.055 9.055 8.679 0.376 RESID 48 (V): N 129.720 129.720 128.755 0.965 RESID 48 (V): HA 3.869 3.869 4.146 -0.277 RESID 48 (V): C 170.949 170.949 173.892 -2.943 RESID 48 (V): CA 59.328 59.328 61.496 -2.168 RESID 48 (V): CB 29.022 29.022 32.932 -3.910 RESID 48 (V): H 8.290 8.290 8.360 -0.070 RESID 49 (D): N 125.287 125.287 127.934 -2.647 RESID 49 (D): HA 4.703 4.703 4.453 0.250 RESID 49 (D): C 173.851 173.851 176.395 -2.544 RESID 49 (D): CA 50.349 50.349 53.753 -3.404 RESID 49 (D): CB 38.139 38.139 42.022 -3.883 RESID 49 (D): H 8.274 8.274 8.116 0.158 RESID 50 (K): N 125.099 125.099 125.175 -0.076 RESID 50 (K): HA 4.096 4.096 3.941 0.155 RESID 50 (K): C 173.120 173.120 178.181 -5.061 RESID 50 (K): CA 56.284 56.284 58.593 -2.309 RESID 50 (K): CB 29.763 29.763 32.554 -2.791 RESID 50 (K): H 8.090 8.090 8.630 -0.540 RESID 51 (N): N 114.422 114.422 116.480 -2.058 RESID 51 (N): HA 4.931 4.931 4.660 0.272 RESID 51 (N): C 172.685 172.685 175.425 -2.740 RESID 51 (N): CA 50.744 50.744 54.397 -3.653 RESID 51 (N): CB 37.036 37.036 38.989 -1.954 RESID 51 (N): H 8.272 8.272 8.297 -0.025 RESID 52 (S): N 115.013 115.013 115.809 -0.796 RESID 52 (S): HA 4.410 4.410 4.431 -0.021 RESID 52 (S): C 172.628 172.628 174.717 -2.089 RESID 52 (S): CA 55.035 55.035 59.074 -4.039 RESID 52 (S): CB 61.604 61.604 64.176 -2.572 RESID 52 (S): H 7.920 7.920 7.596 0.324 RESID 53 (A): N 129.163 129.163 126.217 2.946 RESID 53 (A): HA 4.088 4.088 4.385 -0.297 RESID 53 (A): C 175.951 175.951 178.454 -2.503 RESID 53 (A): CA 51.409 51.409 53.150 -1.741 RESID 53 (A): CB 15.878 15.878 19.594 -3.716 RESID 53 (A): H 8.837 8.837 8.495 0.342 RESID 54 (Q): N 113.081 113.081 118.073 -4.992 RESID 54 (Q): HA 4.202 4.202 4.452 -0.250 RESID 54 (Q): C 173.388 173.388 175.154 -1.766 RESID 54 (Q): CA 52.993 52.993 54.179 -1.186 RESID 54 (Q): CB 26.360 26.360 29.062 -2.702 RESID 54 (Q): H 7.836 7.836 8.241 -0.405 RESID 55 (G): N 108.967 108.967 107.818 1.149 RESID 55 (G): CA 45.087 45.087 45.142 -0.055 RESID 55 (G): H 7.191 7.191 8.402 -1.211 RESID 56 (N): N 114.505 114.505 117.971 -3.466 RESID 56 (N): HA 5.520 5.520 4.949 0.571 RESID 56 (N): C 172.166 172.166 174.369 -2.203 RESID 56 (N): CA 50.462 50.462 52.971 -2.509 RESID 56 (N): CB 38.400 38.400 40.420 -2.020 RESID 56 (N): H 7.614 7.614 7.365 0.249 RESID 57 (V): N 119.859 119.859 120.949 -1.090 RESID 57 (V): HA 4.692 4.692 4.264 0.428 RESID 57 (V): C 170.667 170.667 173.800 -3.133 RESID 57 (V): CA 58.163 58.163 61.001 -2.838 RESID 57 (V): CB 33.663 33.663 36.184 -2.521 RESID 57 (V): H 8.354 8.354 7.604 0.750 RESID 58 (Y): N 128.478 128.478 123.877 4.601 RESID 58 (Y): HA 4.937 4.937 4.817 0.120 RESID 58 (Y): C 170.605 170.605 174.594 -3.989 RESID 58 (Y): CA 55.354 55.354 57.384 -2.030 RESID 58 (Y): CB 37.775 37.775 41.219 -3.444 RESID 58 (Y): H 9.275 9.275 9.152 0.123 RESID 59 (V): N 123.117 123.117 120.463 2.654 RESID 59 (V): HA 4.462 4.462 4.664 -0.202 RESID 59 (V): C 170.875 170.875 173.982 -3.107 RESID 59 (V): CA 58.527 58.527 60.483 -1.956 RESID 59 (V): CB 32.611 32.611 35.533 -2.922 RESID 59 (V): H 8.860 8.860 8.701 0.159 RESID 60 (K): N 123.266 123.266 124.546 -1.280 RESID 60 (K): HA 4.745 4.745 4.741 0.004 RESID 60 (K): C 173.399 173.399 174.707 -1.308 RESID 60 (K): CA 52.207 52.207 55.103 -2.896 RESID 60 (K): CB 34.244 34.244 35.447 -1.203 RESID 60 (K): H 8.668 8.668 8.091 0.577 RESID 61 (C): N 125.267 125.267 126.687 -1.420 RESID 61 (C): HA 4.740 4.740 4.695 0.045 RESID 61 (C): CA 56.393 56.393 56.598 -0.205 RESID 61 (C): CB 27.416 27.416 28.860 -1.444 RESID 61 (C): H 9.207 9.207 8.812 0.395 RESID 62 (P): HA 4.266 4.266 4.450 -0.184 RESID 62 (P): C 171.443 171.443 175.950 -4.507 RESID 62 (P): CA 61.167 61.167 63.791 -2.624 RESID 62 (P): CB 29.450 29.450 32.233 -2.783 RESID 63 (S): N 108.558 108.558 113.100 -4.542 RESID 63 (S): HA 4.606 4.606 4.707 -0.101 RESID 63 (S): C 171.147 171.147 174.208 -3.061 RESID 63 (S): CA 53.259 53.259 56.840 -3.581 RESID 63 (S): CB 63.378 63.378 66.799 -3.421 RESID 63 (S): H 6.990 6.990 7.724 -0.734 RESID 64 (I): N 122.885 122.885 125.186 -2.301 RESID 64 (I): HA 3.462 3.462 3.714 -0.252 RESID 64 (I): C 174.204 174.204 177.513 -3.309 RESID 64 (I): CA 62.955 62.955 65.316 -2.361 RESID 64 (I): CB 35.297 35.297 37.671 -2.374 RESID 64 (I): H 8.786 8.786 8.868 -0.082 RESID 65 (A): N 120.653 120.653 122.541 -1.888 RESID 65 (A): HA 3.890 3.890 3.882 0.008 RESID 65 (A): C 177.926 177.926 179.075 -1.149 RESID 65 (A): CA 52.772 52.772 55.170 -2.398 RESID 65 (A): CB 15.552 15.552 17.711 -2.159 RESID 65 (A): H 8.287 8.287 8.441 -0.154 RESID 66 (A): N 119.802 119.802 120.882 -1.080 RESID 66 (A): HA 4.344 4.344 3.903 0.441 RESID 66 (A): C 176.063 176.063 178.885 -2.822 RESID 66 (A): CA 52.108 52.108 54.489 -2.381 RESID 66 (A): CB 16.106 16.106 18.359 -2.253 RESID 66 (A): H 7.952 7.952 7.502 0.450 RESID 67 (A): N 121.626 121.626 121.942 -0.316 RESID 67 (A): HA 4.398 4.398 3.797 0.601 RESID 67 (A): C 175.824 175.824 179.264 -3.440 RESID 67 (A): CA 53.135 53.135 54.573 -1.438 RESID 67 (A): CB 17.020 17.020 18.175 -1.155 RESID 67 (A): H 7.332 7.332 7.310 0.022 RESID 68 (I): N 117.793 117.793 119.508 -1.715 RESID 68 (I): HA 4.185 4.185 3.602 0.583 RESID 68 (I): C 176.163 176.163 177.989 -1.826 RESID 68 (I): CA 61.323 61.323 65.289 -3.966 RESID 68 (I): CB 36.657 36.657 37.782 -1.125 RESID 68 (I): H 8.655 8.655 8.511 0.144 RESID 69 (A): N 119.051 119.051 120.592 -1.541 RESID 69 (A): HA 3.836 3.836 3.899 -0.063 RESID 69 (A): C 177.325 177.325 179.363 -2.038 RESID 69 (A): CA 51.781 51.781 54.931 -3.150 RESID 69 (A): CB 15.767 15.767 17.865 -2.098 RESID 69 (A): H 7.377 7.377 7.396 -0.019 RESID 70 (A): N 121.378 121.378 121.599 -0.221 RESID 70 (A): HA 3.544 3.544 3.984 -0.440 RESID 70 (A): C 176.012 176.012 179.325 -3.313 RESID 70 (A): CA 52.966 52.966 55.144 -2.178 RESID 70 (A): CB 16.740 16.740 18.033 -1.293 RESID 70 (A): H 7.798 7.798 7.306 0.492 RESID 71 (V): N 119.944 119.944 118.182 1.762 RESID 71 (V): HA 2.524 2.524 3.245 -0.721 RESID 71 (V): C 175.408 175.408 177.984 -2.576 RESID 71 (V): CA 64.993 64.993 66.505 -1.512 RESID 71 (V): CB 28.184 28.184 30.601 -2.417 RESID 71 (V): H 8.662 8.662 7.921 0.741 RESID 72 (N): N 114.981 114.981 117.897 -2.916 RESID 72 (N): HA 4.244 4.244 4.366 -0.122 RESID 72 (N): C 174.490 174.490 176.463 -1.973 RESID 72 (N): CA 52.776 52.776 55.757 -2.981 RESID 72 (N): CB 35.394 35.394 38.346 -2.952 RESID 72 (N): H 8.061 8.061 8.448 -0.387 RESID 73 (A): N 120.308 120.308 121.381 -1.073 RESID 73 (A): HA 4.162 4.162 4.146 0.016 RESID 73 (A): C 176.245 176.245 178.855 -2.610 RESID 73 (A): CA 51.058 51.058 54.414 -3.356 RESID 73 (A): CB 17.457 17.457 19.098 -1.641 RESID 73 (A): H 7.230 7.230 7.890 -0.660 RESID 74 (L): N 118.156 118.156 117.703 0.453 RESID 74 (L): HA 4.021 4.021 4.262 -0.241 RESID 74 (L): C 173.863 173.863 177.431 -3.568 RESID 74 (L): CA 53.853 53.853 56.797 -2.944 RESID 74 (L): CB 41.552 41.552 42.586 -1.034 RESID 74 (L): H 7.856 7.856 7.721 0.135 RESID 75 (H): N 117.126 117.126 118.478 -1.352 RESID 75 (H): HA 3.830 3.830 4.235 -0.405 RESID 75 (H): C 174.851 174.851 175.975 -1.124 RESID 75 (H): CA 56.621 56.621 57.777 -1.156 RESID 75 (H): CB 28.299 28.299 29.402 -1.103 RESID 75 (H): H 8.434 8.434 8.229 0.205 RESID 76 (G): N 116.761 116.761 115.200 1.561 RESID 76 (G): CA 42.221 42.221 44.698 -2.477 RESID 76 (G): H 8.418 8.418 8.802 -0.384 RESID 77 (R): N 120.430 120.430 120.420 0.010 RESID 77 (R): HA 4.248 4.248 4.408 -0.160 RESID 77 (R): C 173.536 173.536 174.912 -1.376 RESID 77 (R): CA 53.029 53.029 56.132 -3.103 RESID 77 (R): CB 29.058 29.058 31.849 -2.791 RESID 77 (R): H 7.385 7.385 7.952 -0.567 RESID 78 (W): N 122.989 122.989 121.643 1.346 RESID 78 (W): HA 4.941 4.941 4.748 0.193 RESID 78 (W): C 173.888 173.888 176.525 -2.637 RESID 78 (W): CA 54.234 54.234 56.666 -2.432 RESID 78 (W): CB 26.923 26.923 30.206 -3.283 RESID 78 (W): H 8.463 8.463 8.575 -0.112 RESID 79 (F): N 126.899 126.899 125.114 1.785 RESID 79 (F): HA 4.637 4.637 4.725 -0.088 RESID 79 (F): C 171.696 171.696 176.082 -4.386 RESID 79 (F): CA 54.624 54.624 57.159 -2.535 RESID 79 (F): CB 39.577 39.577 40.943 -1.366 RESID 79 (F): H 9.500 9.500 9.141 0.359 RESID 80 (A): N 130.285 130.285 123.549 6.736 RESID 80 (A): HA 3.705 3.705 4.291 -0.586 RESID 80 (A): C 174.560 174.560 177.526 -2.966 RESID 80 (A): CA 49.993 49.993 52.169 -2.176 RESID 80 (A): CB 14.479 14.479 17.265 -2.786 RESID 80 (A): H 8.840 8.840 8.155 0.685 RESID 81 (G): N 102.771 102.771 109.866 -7.095 RESID 81 (G): C 171.087 171.087 173.426 -2.339 RESID 81 (G): CA 42.891 42.891 45.306 -2.415 RESID 81 (G): H 8.268 8.268 8.496 -0.228 RESID 82 (K): N 120.307 120.307 117.230 3.077 RESID 82 (K): HA 4.469 4.469 4.598 -0.129 RESID 82 (K): C 170.688 170.688 174.388 -3.700 RESID 82 (K): CA 52.029 52.029 54.561 -2.532 RESID 82 (K): CB 32.776 32.776 34.654 -1.878 RESID 82 (K): H 7.791 7.791 7.800 -0.009 RESID 83 (M): N 121.212 121.212 122.919 -1.707 RESID 83 (M): HA 3.871 3.871 4.164 -0.293 RESID 83 (M): C 173.474 173.474 174.932 -1.458 RESID 83 (M): CA 51.968 51.968 55.810 -3.842 RESID 83 (M): CB 30.275 30.275 33.276 -3.001 RESID 83 (M): H 7.953 7.953 8.540 -0.587 RESID 84 (I): N 128.512 128.512 121.926 6.586 RESID 84 (I): HA 4.230 4.230 4.299 -0.069 RESID 84 (I): C 173.459 173.459 174.750 -1.291 RESID 84 (I): CA 58.832 58.832 58.711 0.121 RESID 84 (I): CB 36.088 36.088 39.216 -3.128 RESID 84 (I): H 8.683 8.683 8.610 0.073 RESID 85 (T): N 115.456 115.456 116.654 -1.198 RESID 85 (T): HA 4.825 4.825 3.893 0.932 RESID 85 (T): CA 56.520 56.520 60.138 -3.618 RESID 85 (T): CB 68.803 68.803 71.180 -2.377 RESID 85 (T): H 7.318 7.318 8.175 -0.857 RESID 86 (A): N 128.004 128.004 124.631 3.373 RESID 86 (A): HA 5.542 5.542 5.394 0.148 RESID 86 (A): C 173.070 173.070 175.705 -2.635 RESID 86 (A): CA 47.491 47.491 49.484 -1.994 RESID 86 (A): CB 22.241 22.241 22.055 0.186 RESID 86 (A): H 10.712 10.712 7.862 2.850 RESID 87 (A): N 122.902 122.902 119.790 3.112 RESID 87 (A): HA 4.499 4.499 4.939 -0.440 RESID 87 (A): C 173.781 173.781 175.328 -1.547 RESID 87 (A): CA 47.989 47.989 51.035 -3.046 RESID 87 (A): CB 19.981 19.981 21.687 -1.706 RESID 87 (A): H 8.413 8.413 8.539 -0.126 RESID 88 (Y): N 120.267 120.267 120.579 -0.312 RESID 88 (Y): HA 4.723 4.723 4.765 -0.042 RESID 88 (Y): C 173.615 173.615 176.255 -2.640 RESID 88 (Y): CA 57.556 57.556 57.561 -0.005 RESID 88 (Y): CB 36.474 36.474 39.298 -2.824 RESID 88 (Y): H 8.311 8.311 8.777 -0.466 RESID 89 (V): N 123.298 123.298 123.006 0.292 RESID 89 (V): HA 4.696 4.696 4.657 0.039 RESID 89 (V): CA 55.899 55.899 59.159 -3.260 RESID 89 (V): CB 33.445 33.445 33.893 -0.448 RESID 89 (V): H 8.420 8.420 9.157 -0.737 RESID 90 (P): HA 4.450 4.450 4.555 -0.105 RESID 90 (P): CA 60.310 60.310 63.048 -2.738 RESID 90 (P): CB 30.489 30.489 32.237 -1.748 RESID 91 (L): N 126.649 126.649 126.084 0.565 RESID 91 (L): HA 3.975 3.975 4.077 -0.102 RESID 91 (L): CA 56.691 56.691 59.678 -2.987 RESID 91 (L): CB 37.139 37.139 39.887 -2.748 RESID 91 (L): H 8.997 8.997 8.759 0.238 RESID 92 (P): HA 4.211 4.211 4.406 -0.195 RESID 92 (P): C 177.175 177.175 179.089 -1.914 RESID 92 (P): CA 63.104 63.104 65.738 -2.634 RESID 92 (P): CB 27.973 27.973 31.402 -3.429 RESID 93 (T): N 112.839 112.839 115.569 -2.730 RESID 93 (T): HA 3.827 3.827 4.168 -0.341 RESID 93 (T): C 172.669 172.669 176.248 -3.579 RESID 93 (T): CA 63.096 63.096 65.963 -2.867 RESID 93 (T): CB 65.968 65.968 69.033 -3.065 RESID 93 (T): H 6.528 6.528 7.822 -1.294 RESID 94 (Y): N 125.195 125.195 123.895 1.300 RESID 94 (Y): HA 3.515 3.515 4.103 -0.588 RESID 94 (Y): C 174.953 174.953 177.416 -2.463 RESID 94 (Y): CA 60.012 60.012 62.464 -2.452 RESID 94 (Y): CB 37.588 37.588 38.435 -0.847 RESID 94 (Y): H 8.263 8.263 7.913 0.350 RESID 95 (H): N 114.994 114.994 117.103 -2.109 RESID 95 (H): HA 4.187 4.187 4.485 -0.298 RESID 95 (H): C 173.780 173.780 176.711 -2.931 RESID 95 (H): CA 53.471 53.471 58.501 -5.030 RESID 95 (H): CB 26.528 26.528 29.744 -3.216 RESID 95 (H): H 8.529 8.529 8.047 0.482 RESID 96 (N): N 116.599 116.599 115.878 0.721 RESID 96 (N): HA 4.315 4.315 4.463 -0.148 RESID 96 (N): C 175.849 175.849 176.702 -0.853 RESID 96 (N): CA 52.814 52.814 55.257 -2.443 RESID 96 (N): CB 36.453 36.453 38.658 -2.205 RESID 96 (N): H 7.343 7.343 7.820 -0.477 RESID 97 (L): N 119.316 119.316 118.265 1.051 RESID 97 (L): HA 3.406 3.406 3.842 -0.436 RESID 97 (L): CA 54.399 54.399 56.463 -2.064 RESID 97 (L): CB 39.614 39.614 42.331 -2.717 RESID 97 (L): H 7.299 7.299 7.350 -0.051 RESID 98 (F): N 113.688 113.688 114.215 -0.527 RESID 98 (F): HA 4.696 4.696 4.828 -0.132 RESID 98 (F): CA 54.399 54.399 54.947 -0.548 RESID 98 (F): CB 35.380 35.380 38.844 -3.465 RESID 98 (F): H 7.795 7.795 8.044 -0.249 RESID 99 (P): HA 4.430 4.430 4.433 -0.003 RESID 99 (P): C 176.469 176.469 177.515 -1.046 RESID 99 (P): CA 63.174 63.174 64.451 -1.277 RESID 99 (P): CB 28.822 28.822 31.909 -3.087 RESID 100 (D): N 115.482 115.482 119.801 -4.319 RESID 100 (D): HA 4.306 4.306 4.461 -0.155 RESID 100 (D): C 174.886 174.886 177.765 -2.879 RESID 100 (D): CA 53.064 53.064 56.337 -3.273 RESID 100 (D): CB 36.736 36.736 40.416 -3.680 RESID 100 (D): H 8.897 8.897 8.684 0.213 RESID 101 (S): N 114.743 114.743 114.622 0.121 RESID 101 (S): HA 3.876 3.876 4.439 -0.563 RESID 101 (S): C 173.539 173.539 175.385 -1.846 RESID 101 (S): CA 58.183 58.183 60.606 -2.423 RESID 101 (S): CB 61.403 61.403 62.392 -0.989 RESID 101 (S): H 8.057 8.057 8.834 -0.777 RESID 102 (M): N 122.103 122.103 117.257 4.846 RESID 102 (M): HA 3.340 3.340 4.730 -1.390 RESID 102 (M): C 174.488 174.488 177.097 -2.609 RESID 102 (M): CA 56.606 56.606 57.538 -0.932 RESID 102 (M): CB 31.312 31.312 32.850 -1.538 RESID 102 (M): H 7.319 7.319 7.772 -0.453 RESID 103 (T): N 104.780 104.780 111.907 -7.127 RESID 103 (T): HA 4.318 4.318 4.480 -0.162 RESID 103 (T): C 171.121 171.121 174.644 -3.523 RESID 103 (T): CA 57.203 57.203 62.052 -4.849 RESID 103 (T): CB 65.753 65.753 70.418 -4.665 RESID 103 (T): H 7.216 7.216 8.192 -0.976 RESID 104 (A): N 125.795 125.795 125.775 0.020 RESID 104 (A): HA 4.347 4.347 4.261 0.086 RESID 104 (A): C 174.370 174.370 177.328 -2.958 RESID 104 (A): CA 50.244 50.244 53.139 -2.895 RESID 104 (A): CB 16.077 16.077 19.203 -3.126 RESID 104 (A): H 6.605 6.605 7.979 -1.374 RESID 105 (T): N 111.482 111.482 112.423 -0.941 RESID 105 (T): HA 4.390 4.390 4.451 -0.061 RESID 105 (T): C 171.563 171.563 174.131 -2.568 RESID 105 (T): CA 58.977 58.977 61.185 -2.208 RESID 105 (T): CB 68.537 68.537 68.693 -0.156 RESID 105 (T): H 8.698 8.698 8.231 0.467 RESID 106 (Q): N 123.003 123.003 120.525 2.478 RESID 106 (Q): HA 4.294 4.294 4.581 -0.287 RESID 106 (Q): C 172.973 172.973 174.437 -1.464 RESID 106 (Q): CA 52.710 52.710 54.215 -1.505 RESID 106 (Q): CB 27.282 27.282 29.993 -2.711 RESID 106 (Q): H 7.944 7.944 7.816 0.128 RESID 107 (L): N 124.765 124.765 125.874 -1.109 RESID 107 (L): HA 4.328 4.328 4.496 -0.168 RESID 107 (L): C 174.110 174.110 177.298 -3.188 RESID 107 (L): CA 52.798 52.798 54.907 -2.109 RESID 107 (L): CB 37.829 37.829 42.820 -4.991 RESID 107 (L): H 8.390 8.390 8.634 -0.244 RESID 108 (L): N 122.332 122.332 123.874 -1.542 RESID 108 (L): HA 4.259 4.259 4.492 -0.233 RESID 108 (L): C 173.870 173.870 176.383 -2.513 RESID 108 (L): CA 52.092 52.092 54.584 -2.493 RESID 108 (L): CB 39.253 39.253 42.710 -3.457 RESID 108 (L): H 8.480 8.480 8.456 0.024 RESID 109 (V): N 115.421 115.421 114.463 0.958 RESID 109 (V): HA 4.444 4.444 4.537 -0.093 RESID 109 (V): CA 55.640 55.640 58.432 -2.792 RESID 109 (V): CB 31.153 31.153 31.376 -0.223 RESID 109 (V): H 8.007 8.007 8.028 -0.021 RESID 110 (P): HA 4.361 4.361 4.744 -0.383 RESID 110 (P): C 173.778 173.778 176.287 -2.509 RESID 110 (P): CA 59.737 59.737 62.497 -2.760 RESID 110 (P): CB 29.710 29.710 32.888 -3.178 RESID 111 (S): N 120.434 120.434 116.956 3.478 RESID 111 (S): HA 4.139 4.139 4.278 -0.139 RESID 111 (S): C 172.475 172.475 175.511 -3.036 RESID 111 (S): CA 57.674 57.674 60.970 -3.296 RESID 111 (S): CB 60.580 60.580 63.607 -3.027 RESID 111 (S): H 9.945 9.945 9.336 0.609 RESID 112 (R): N 121.013 121.013 117.850 3.163 RESID 112 (R): HA 4.253 4.253 4.578 -0.325 RESID 112 (R): C 172.216 172.216 175.722 -3.506 RESID 112 (R): CA 53.071 53.071 55.746 -2.675 RESID 112 (R): CB 27.963 27.963 30.301 -2.338 RESID 112 (R): H 7.861 7.861 8.138 -0.277 N HA C CA CB H RESID 3 (P): ----- -0.030 -2.202 -2.668 -1.379 ----- RESID 4 (L): -3.952 -0.349 -2.647 -2.426 -1.762 0.226 RESID 5 (A): -5.580 -1.981 -2.751 -2.706 -1.278 -1.013 RESID 6 (T): -2.620 -0.218 -6.450 -4.171 -2.830 -1.372 RESID 7 (Q): -5.558 0.054 -3.995 -3.393 -0.133 -0.332 RESID 8 (C): 2.252 0.387 -2.453 -3.877 -1.277 0.851 RESID 9 (F): -1.712 -0.109 -4.601 -2.331 -3.424 0.815 RESID 10 (Q): 2.199 -0.010 -0.769 -4.092 -2.344 0.102 RESID 11 (L): 5.910 0.576 -3.573 -3.765 -2.117 0.988 RESID 12 (S): 1.174 0.123 -2.672 -3.253 -0.598 0.306 RESID 13 (N): -3.781 -0.489 -1.622 -2.243 -4.159 0.639 RESID 14 (M): -4.280 0.065 -2.979 -2.258 -4.662 0.858 RESID 15 (F): -5.995 -0.322 -2.854 -2.776 -4.409 -0.562 RESID 16 (N): 2.672 -0.304 ----- -3.037 -2.933 0.120 RESID 17 (P): ----- -0.666 -2.803 -2.780 -2.801 ----- RESID 18 (Q): -0.490 -0.124 -1.386 -2.832 -2.206 -0.384 RESID 19 (T): -0.767 -0.320 -1.023 -2.727 -3.095 0.159 RESID 20 (E): -1.644 -0.345 -1.620 -2.855 -4.106 -0.827 RESID 21 (E): -1.118 -0.211 -2.294 -2.641 -2.187 -0.322 RESID 22 (E): 1.599 -0.252 -1.258 -2.301 -3.943 0.259 RESID 23 (V): 3.217 -0.527 -2.030 -0.312 -3.723 0.201 RESID 24 (G): -1.508 ----- -2.065 -2.513 ----- 0.247 RESID 25 (W): 1.341 -0.480 -1.717 -1.060 -3.694 ----- RESID 26 (D): -1.255 -0.801 -3.269 -3.753 -4.975 0.154 RESID 27 (T): 2.362 -0.469 -4.059 -3.450 -3.443 -1.046 RESID 28 (E): -0.665 -0.182 -3.086 -2.511 -2.308 -0.956 RESID 29 (I): -3.301 -0.242 -3.104 -2.506 -2.809 -0.502 RESID 30 (K): -2.967 -0.420 -3.333 -2.451 -2.562 -0.774 RESID 31 (D): -0.181 -0.144 -3.020 -2.295 -3.828 0.592 RESID 32 (D): 2.177 -0.311 -1.284 -2.259 -3.826 0.491 RESID 33 (V): 1.505 -0.376 -2.238 -0.821 -2.589 0.498 RESID 34 (I): 1.935 -0.319 -3.127 -1.775 -1.371 1.267 RESID 35 (E): -2.050 -0.050 -2.124 -3.146 -2.255 0.792 RESID 36 (E): -1.670 -0.146 -2.547 -2.502 -2.621 -0.381 RESID 37 (C): -1.958 0.319 -0.914 -0.624 -1.947 0.382 RESID 38 (N): 2.694 0.061 -3.549 -3.389 -3.229 0.391 RESID 39 (K): -0.511 -0.003 -3.580 -4.011 -3.000 -0.963 RESID 40 (H): 1.422 0.255 -3.876 -3.911 -1.554 0.047 RESID 41 (G): 2.196 ----- -2.866 -2.200 ----- 0.298 RESID 42 (G): -2.334 ----- -3.131 -3.450 ----- 0.199 RESID 43 (V): -3.668 -0.041 -4.672 -1.832 -4.101 0.321 RESID 44 (I): -6.563 0.000 -2.544 -2.918 -1.829 0.472 RESID 45 (H): 4.614 -0.376 -4.139 -0.574 -1.798 0.284 RESID 46 (I): -1.620 0.283 -2.989 -3.349 -2.293 -0.527 RESID 47 (Y): -2.767 -0.279 -1.953 -2.810 -1.186 0.376 RESID 48 (V): 0.965 -0.277 -2.943 -2.168 -3.910 -0.070 RESID 49 (D): -2.647 0.250 -2.544 -3.404 -3.883 0.158 RESID 50 (K): -0.076 0.155 -5.061 -2.309 -2.791 -0.540 RESID 51 (N): -2.058 0.272 -2.740 -3.653 -1.954 -0.025 RESID 52 (S): -0.796 -0.021 -2.089 -4.039 -2.572 0.324 RESID 53 (A): 2.946 -0.297 -2.503 -1.741 -3.716 0.342 RESID 54 (Q): -4.992 -0.250 -1.766 -1.186 -2.702 -0.405 RESID 55 (G): 1.149 ----- ----- -0.055 ----- -1.211 RESID 56 (N): -3.466 0.571 -2.203 -2.509 -2.020 0.249 RESID 57 (V): -1.090 0.428 -3.133 -2.838 -2.521 0.750 RESID 58 (Y): 4.601 0.120 -3.989 -2.030 -3.444 0.123 RESID 59 (V): 2.654 -0.202 -3.107 -1.956 -2.922 0.159 RESID 60 (K): -1.280 0.004 -1.308 -2.896 -1.203 0.577 RESID 61 (C): -1.420 0.045 ----- -0.205 -1.444 0.395 RESID 62 (P): ----- -0.184 -4.507 -2.624 -2.783 ----- RESID 63 (S): -4.542 -0.101 -3.061 -3.581 -3.421 -0.734 RESID 64 (I): -2.301 -0.252 -3.309 -2.361 -2.374 -0.082 RESID 65 (A): -1.888 0.008 -1.149 -2.398 -2.159 -0.154 RESID 66 (A): -1.080 0.441 -2.822 -2.381 -2.253 0.450 RESID 67 (A): -0.316 0.601 -3.440 -1.438 -1.155 0.022 RESID 68 (I): -1.715 0.583 -1.826 -3.966 -1.125 0.144 RESID 69 (A): -1.541 -0.063 -2.038 -3.150 -2.098 -0.019 RESID 70 (A): -0.221 -0.440 -3.313 -2.178 -1.293 0.492 RESID 71 (V): 1.762 -0.721 -2.576 -1.512 -2.417 0.741 RESID 72 (N): -2.916 -0.122 -1.973 -2.981 -2.952 -0.387 RESID 73 (A): -1.073 0.016 -2.610 -3.356 -1.641 -0.660 RESID 74 (L): 0.453 -0.241 -3.568 -2.944 -1.034 0.135 RESID 75 (H): -1.352 -0.405 -1.124 -1.156 -1.103 0.205 RESID 76 (G): 1.561 ----- ----- -2.477 ----- -0.384 RESID 77 (R): 0.010 -0.160 -1.376 -3.103 -2.791 -0.567 RESID 78 (W): 1.346 0.193 -2.637 -2.432 -3.283 -0.112 RESID 79 (F): 1.785 -0.088 -4.386 -2.535 -1.366 0.359 RESID 80 (A): 6.736 -0.586 -2.966 -2.176 -2.786 0.685 RESID 81 (G): -7.095 ----- -2.339 -2.415 ----- -0.228 RESID 82 (K): 3.077 -0.129 -3.700 -2.532 -1.878 -0.009 RESID 83 (M): -1.707 -0.293 -1.458 -3.842 -3.001 -0.587 RESID 84 (I): 6.586 -0.069 -1.291 0.121 -3.128 0.073 RESID 85 (T): -1.198 0.932 ----- -3.618 -2.377 -0.857 RESID 86 (A): 3.373 0.148 -2.635 -1.994 0.186 2.850 RESID 87 (A): 3.112 -0.440 -1.547 -3.046 -1.706 -0.126 RESID 88 (Y): -0.312 -0.042 -2.640 -0.005 -2.824 -0.466 RESID 89 (V): 0.292 0.039 ----- -3.260 -0.448 -0.737 RESID 90 (P): ----- -0.105 ----- -2.738 -1.748 ----- RESID 91 (L): 0.565 -0.102 ----- -2.987 -2.748 0.238 RESID 92 (P): ----- -0.195 -1.914 -2.634 -3.429 ----- RESID 93 (T): -2.730 -0.341 -3.579 -2.867 -3.065 -1.294 RESID 94 (Y): 1.300 -0.588 -2.463 -2.452 -0.847 0.350 RESID 95 (H): -2.109 -0.298 -2.931 -5.030 -3.216 0.482 RESID 96 (N): 0.721 -0.148 -0.853 -2.443 -2.205 -0.477 RESID 97 (L): 1.051 -0.436 ----- -2.064 -2.717 -0.051 RESID 98 (F): -0.527 -0.132 ----- -0.548 -3.465 -0.249 RESID 99 (P): ----- -0.003 -1.046 -1.277 -3.087 ----- RESID 100 (D): -4.319 -0.155 -2.879 -3.273 -3.680 0.213 RESID 101 (S): 0.121 -0.563 -1.846 -2.423 -0.989 -0.777 RESID 102 (M): 4.846 -1.390 -2.609 -0.932 -1.538 -0.453 RESID 103 (T): -7.127 -0.162 -3.523 -4.849 -4.665 -0.976 RESID 104 (A): 0.020 0.086 -2.958 -2.895 -3.126 -1.374 RESID 105 (T): -0.941 -0.061 -2.568 -2.208 -0.156 0.467 RESID 106 (Q): 2.478 -0.287 -1.464 -1.505 -2.711 0.128 RESID 107 (L): -1.109 -0.168 -3.188 -2.109 -4.991 -0.244 RESID 108 (L): -1.542 -0.233 -2.513 -2.493 -3.457 0.024 RESID 109 (V): 0.958 -0.093 ----- -2.792 -0.223 -0.021 RESID 110 (P): ----- -0.383 -2.509 -2.760 -3.178 ----- RESID 111 (S): 3.478 -0.139 -3.036 -3.296 -3.027 0.609 RESID 112 (R): 3.163 -0.325 -3.506 -2.675 -2.338 -0.277 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 104 Average Difference: 0.360 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 105 Average Difference: 0.147 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 2.851 ppm Count: 99 Average Difference: 2.669 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 2.741 ppm Count: 111 Average Difference: 2.553 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 2.772 ppm Count: 105 Average Difference: 2.537 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 103 Average Difference: 0.003 +/- 0.626 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 124.684 1.035 RESID 2 (Q): HA 4.571 4.571 4.536 0.035 RESID 2 (Q): CA 50.502 50.502 54.339 -3.837 RESID 2 (Q): CB 26.254 26.254 31.030 -4.776 RESID 2 (Q): H 8.471 8.471 8.488 -0.017 RESID 3 (P): HA 4.311 4.311 4.482 -0.171 RESID 3 (P): C 173.634 173.634 175.565 -1.931 RESID 3 (P): CA 60.349 60.349 63.104 -2.755 RESID 3 (P): CB 29.678 29.678 30.454 -0.776 RESID 4 (L): N 122.253 122.253 114.699 7.554 RESID 4 (L): HA 4.133 4.133 4.677 -0.544 RESID 4 (L): C 172.946 172.946 174.774 -1.828 RESID 4 (L): CA 51.900 51.900 54.502 -2.602 RESID 4 (L): CB 39.711 39.711 41.940 -2.229 RESID 4 (L): H 7.912 7.912 7.689 0.223 RESID 5 (A): N 122.619 122.619 123.689 -1.070 RESID 5 (A): HA 2.385 2.385 4.098 -1.713 RESID 5 (A): C 174.164 174.164 176.502 -2.338 RESID 5 (A): CA 49.205 49.205 51.011 -1.806 RESID 5 (A): CB 17.058 17.058 19.077 -2.019 RESID 5 (A): H 7.415 7.415 7.735 -0.320 RESID 6 (T): N 112.768 112.768 113.653 -0.885 RESID 6 (T): HA 4.393 4.393 4.521 -0.128 RESID 6 (T): C 168.908 168.908 175.217 -6.309 RESID 6 (T): CA 56.371 56.371 59.840 -3.469 RESID 6 (T): CB 68.874 68.874 71.211 -2.337 RESID 6 (T): H 6.601 6.601 7.629 -1.028 RESID 7 (Q): N 111.707 111.707 117.970 -6.263 RESID 7 (Q): HA 4.344 4.344 4.334 0.010 RESID 7 (Q): C 171.068 171.068 174.907 -3.839 RESID 7 (Q): CA 53.795 53.795 56.844 -3.049 RESID 7 (Q): CB 28.252 28.252 27.596 0.656 RESID 7 (Q): H 8.547 8.547 8.868 -0.321 RESID 8 (C): N 118.669 118.669 116.507 2.162 RESID 8 (C): HA 5.389 5.389 4.913 0.476 RESID 8 (C): C 171.026 171.026 173.752 -2.726 RESID 8 (C): CA 53.652 53.652 56.847 -3.195 RESID 8 (C): CB 29.416 29.416 31.347 -1.931 RESID 8 (C): H 8.558 8.558 7.412 1.146 RESID 9 (F): N 117.117 117.117 118.925 -1.808 RESID 9 (F): HA 5.369 5.369 5.387 -0.018 RESID 9 (F): C 168.313 168.313 172.684 -4.371 RESID 9 (F): CA 53.341 53.341 55.642 -2.301 RESID 9 (F): CB 39.008 39.008 41.636 -2.628 RESID 9 (F): H 9.533 9.533 8.792 0.741 RESID 10 (Q): N 118.344 118.344 116.105 2.239 RESID 10 (Q): HA 5.063 5.063 5.112 -0.049 RESID 10 (Q): C 173.280 173.280 174.155 -0.875 RESID 10 (Q): CA 50.242 50.242 53.729 -3.487 RESID 10 (Q): CB 30.263 30.263 32.772 -2.509 RESID 10 (Q): H 9.299 9.299 9.083 0.216 RESID 11 (L): N 128.664 128.664 119.394 9.270 RESID 11 (L): HA 5.474 5.474 5.313 0.161 RESID 11 (L): C 173.987 173.987 176.839 -2.852 RESID 11 (L): CA 50.153 50.153 53.038 -2.885 RESID 11 (L): CB 41.779 41.779 46.073 -4.294 RESID 11 (L): H 9.679 9.679 8.240 1.439 RESID 12 (S): N 115.661 115.661 115.087 0.574 RESID 12 (S): HA 4.877 4.877 4.876 0.001 RESID 12 (S): C 170.086 170.086 172.637 -2.551 RESID 12 (S): CA 54.698 54.698 58.421 -3.723 RESID 12 (S): CB 63.054 63.054 63.332 -0.278 RESID 12 (S): H 8.717 8.717 8.314 0.403 RESID 13 (N): N 114.812 114.812 118.571 -3.759 RESID 13 (N): HA 4.165 4.165 4.788 -0.623 RESID 13 (N): C 171.867 171.867 176.236 -4.369 RESID 13 (N): CA 51.269 51.269 53.899 -2.630 RESID 13 (N): CB 34.988 34.988 40.266 -5.278 RESID 13 (N): H 8.563 8.563 8.659 -0.096 RESID 14 (M): N 113.100 113.100 119.594 -6.494 RESID 14 (M): HA 4.258 4.258 3.992 0.266 RESID 14 (M): C 171.935 171.935 175.326 -3.391 RESID 14 (M): CA 53.020 53.020 55.197 -2.177 RESID 14 (M): CB 29.746 29.746 31.125 -1.379 RESID 14 (M): H 8.261 8.261 8.263 -0.002 RESID 15 (F): N 108.769 108.769 114.232 -5.463 RESID 15 (F): HA 4.485 4.485 4.446 0.039 RESID 15 (F): C 170.024 170.024 173.347 -3.323 RESID 15 (F): CA 53.080 53.080 57.482 -4.402 RESID 15 (F): CB 36.300 36.300 41.864 -5.564 RESID 15 (F): H 6.804 6.804 7.530 -0.726 RESID 16 (N): N 117.922 117.922 118.015 -0.093 RESID 16 (N): HA 4.932 4.932 5.165 -0.233 RESID 16 (N): CA 47.510 47.510 52.136 -4.626 RESID 16 (N): CB 36.512 36.512 39.546 -3.034 RESID 16 (N): H 8.681 8.681 8.675 0.006 RESID 17 (P): HA 4.102 4.102 4.634 -0.532 RESID 17 (P): C 174.773 174.773 176.761 -1.988 RESID 17 (P): CA 61.933 61.933 64.162 -2.229 RESID 17 (P): CB 29.557 29.557 32.201 -2.644 RESID 18 (Q): N 116.462 116.462 117.239 -0.777 RESID 18 (Q): HA 4.146 4.146 4.455 -0.309 RESID 18 (Q): C 174.423 174.423 175.365 -0.942 RESID 18 (Q): CA 54.067 54.067 55.642 -1.575 RESID 18 (Q): CB 26.326 26.326 29.935 -3.609 RESID 18 (Q): H 7.934 7.934 8.310 -0.376 RESID 19 (T): N 112.362 112.362 114.793 -2.431 RESID 19 (T): HA 4.176 4.176 4.429 -0.253 RESID 19 (T): C 171.908 171.908 173.582 -1.674 RESID 19 (T): CA 59.509 59.509 61.736 -2.227 RESID 19 (T): CB 66.360 66.360 68.992 -2.632 RESID 19 (T): H 7.723 7.723 7.536 0.187 RESID 20 (E): N 120.326 120.326 122.274 -1.948 RESID 20 (E): HA 3.658 3.658 4.298 -0.640 RESID 20 (E): C 173.311 173.311 175.812 -2.501 RESID 20 (E): CA 53.164 53.164 56.201 -3.037 RESID 20 (E): CB 25.837 25.837 30.568 -4.731 RESID 20 (E): H 7.312 7.312 8.375 -1.063 RESID 21 (E): N 120.796 120.796 120.036 0.760 RESID 21 (E): HA 4.162 4.162 4.520 -0.358 RESID 21 (E): C 173.747 173.747 175.399 -1.652 RESID 21 (E): CA 53.873 53.873 55.340 -1.466 RESID 21 (E): CB 28.445 28.445 31.955 -3.510 RESID 21 (E): H 8.011 8.011 8.479 -0.468 RESID 22 (E): N 121.370 121.370 119.455 1.915 RESID 22 (E): HA 4.393 4.393 4.330 0.063 RESID 22 (E): C 173.536 173.536 176.449 -2.913 RESID 22 (E): CA 52.982 52.982 56.161 -3.179 RESID 22 (E): CB 28.012 28.012 30.202 -2.190 RESID 22 (E): H 8.039 8.039 8.509 -0.470 RESID 23 (V): N 123.340 123.340 120.852 2.488 RESID 23 (V): HA 3.901 3.901 3.930 -0.029 RESID 23 (V): C 175.077 175.077 175.378 -0.301 RESID 23 (V): CA 61.540 61.540 62.627 -1.087 RESID 23 (V): CB 29.361 29.361 29.830 -0.469 RESID 23 (V): H 8.447 8.447 8.198 0.249 RESID 24 (G): N 114.476 114.476 116.119 -1.643 RESID 24 (G): C 173.717 173.717 174.666 -0.949 RESID 24 (G): CA 42.667 42.667 45.225 -2.558 RESID 24 (G): H 9.087 9.087 7.747 1.340 RESID 25 (W): N 121.382 121.382 120.912 0.470 RESID 25 (W): HA 4.214 4.214 4.371 -0.157 RESID 25 (W): C 174.056 174.056 175.687 -1.631 RESID 25 (W): CA 56.093 56.093 57.629 -1.536 RESID 25 (W): CB 25.016 25.016 28.435 -3.419 RESID 26 (D): N 118.789 118.789 120.727 -1.938 RESID 26 (D): HA 3.261 3.261 4.703 -1.442 RESID 26 (D): C 174.709 174.709 178.338 -3.629 RESID 26 (D): CA 52.705 52.705 56.934 -4.229 RESID 26 (D): CB 34.503 34.503 39.923 -5.420 RESID 26 (D): H 7.939 7.939 8.206 -0.267 RESID 27 (T): N 118.934 118.934 115.205 3.729 RESID 27 (T): HA 3.552 3.552 4.173 -0.621 RESID 27 (T): C 172.390 172.390 174.839 -2.449 RESID 27 (T): CA 63.307 63.307 65.782 -2.475 RESID 27 (T): CB 65.331 65.331 68.605 -3.274 RESID 27 (T): H 7.103 7.103 8.170 -1.067 RESID 28 (E): N 120.484 120.484 120.074 0.410 RESID 28 (E): HA 3.978 3.978 4.499 -0.521 RESID 28 (E): C 175.447 175.447 178.754 -3.307 RESID 28 (E): CA 56.760 56.760 57.361 -0.601 RESID 28 (E): CB 26.418 26.418 30.292 -3.874 RESID 28 (E): H 7.473 7.473 7.564 -0.091 RESID 29 (I): N 116.961 116.961 121.148 -4.187 RESID 29 (I): HA 3.773 3.773 3.782 -0.009 RESID 29 (I): C 174.605 174.605 178.088 -3.483 RESID 29 (I): CA 61.243 61.243 65.918 -4.675 RESID 29 (I): CB 35.267 35.267 38.182 -2.916 RESID 29 (I): H 7.113 7.113 7.688 -0.575 RESID 30 (K): N 118.457 118.457 119.274 -0.817 RESID 30 (K): HA 3.430 3.430 4.130 -0.700 RESID 30 (K): C 174.886 174.886 178.210 -3.324 RESID 30 (K): CA 57.872 57.872 59.349 -1.477 RESID 30 (K): CB 29.680 29.680 32.426 -2.746 RESID 30 (K): H 7.480 7.480 8.197 -0.717 RESID 31 (D): N 118.630 118.630 120.258 -1.628 RESID 31 (D): HA 4.233 4.233 4.384 -0.151 RESID 31 (D): C 175.558 175.558 177.553 -1.995 RESID 31 (D): CA 55.137 55.137 57.681 -2.545 RESID 31 (D): CB 36.829 36.829 40.569 -3.740 RESID 31 (D): H 8.334 8.334 7.762 0.572 RESID 32 (D): N 120.576 120.576 120.122 0.454 RESID 32 (D): HA 4.277 4.277 4.454 -0.177 RESID 32 (D): C 176.966 176.966 178.655 -1.689 RESID 32 (D): CA 54.829 54.829 57.850 -3.021 RESID 32 (D): CB 37.331 37.331 41.088 -3.757 RESID 32 (D): H 8.189 8.189 7.716 0.473 RESID 33 (V): N 121.083 121.083 117.618 3.465 RESID 33 (V): HA 3.444 3.444 3.934 -0.490 RESID 33 (V): C 175.529 175.529 177.717 -2.188 RESID 33 (V): CA 64.511 64.511 65.520 -1.009 RESID 33 (V): CB 28.920 28.920 31.713 -2.793 RESID 33 (V): H 8.069 8.069 7.518 0.551 RESID 34 (I): N 122.145 122.145 120.462 1.683 RESID 34 (I): HA 3.272 3.272 4.105 -0.833 RESID 34 (I): C 174.723 174.723 177.678 -2.955 RESID 34 (I): CA 63.723 63.723 63.200 0.523 RESID 34 (I): CB 35.949 35.949 38.564 -2.615 RESID 34 (I): H 8.887 8.887 7.331 1.556 RESID 35 (E): N 117.927 117.927 120.763 -2.836 RESID 35 (E): HA 3.830 3.830 4.021 -0.191 RESID 35 (E): C 176.747 176.747 178.616 -1.869 RESID 35 (E): CA 57.183 57.183 59.762 -2.579 RESID 35 (E): CB 26.969 26.969 29.723 -2.754 RESID 35 (E): H 8.565 8.565 8.385 0.180 RESID 36 (E): N 117.299 117.299 118.237 -0.938 RESID 36 (E): HA 4.012 4.012 4.288 -0.276 RESID 36 (E): C 176.604 176.604 179.129 -2.525 RESID 36 (E): CA 56.357 56.357 59.207 -2.850 RESID 36 (E): CB 26.612 26.612 29.253 -2.641 RESID 36 (E): H 7.523 7.523 8.159 -0.636 RESID 37 (C): N 116.308 116.308 118.509 -2.201 RESID 37 (C): HA 4.141 4.141 4.323 -0.182 RESID 37 (C): C 175.888 175.888 176.861 -0.973 RESID 37 (C): CA 61.915 61.915 62.013 -0.098 RESID 37 (C): CB 24.513 24.513 27.770 -3.257 RESID 37 (C): H 8.754 8.754 7.677 1.077 RESID 38 (N): N 121.598 121.598 118.860 2.738 RESID 38 (N): HA 4.452 4.452 4.500 -0.048 RESID 38 (N): C 174.340 174.340 176.626 -2.286 RESID 38 (N): CA 52.249 52.249 56.195 -3.946 RESID 38 (N): CB 34.488 34.488 38.674 -4.186 RESID 38 (N): H 8.800 8.800 8.280 0.520 RESID 39 (K): N 119.297 119.297 115.311 3.986 RESID 39 (K): HA 4.002 4.002 4.245 -0.243 RESID 39 (K): C 174.388 174.388 177.127 -2.739 RESID 39 (K): CA 55.239 55.239 57.447 -2.208 RESID 39 (K): CB 29.477 29.477 32.548 -3.071 RESID 39 (K): H 7.427 7.427 7.849 -0.422 RESID 40 (H): N 114.421 114.421 116.708 -2.287 RESID 40 (H): HA 4.896 4.896 4.774 0.122 RESID 40 (H): C 171.895 171.895 176.030 -4.135 RESID 40 (H): CA 51.758 51.758 57.062 -5.304 RESID 40 (H): CB 28.775 28.775 32.495 -3.720 RESID 40 (H): H 7.453 7.453 7.648 -0.195 RESID 41 (G): N 106.587 106.587 105.683 0.904 RESID 41 (G): C 171.376 171.376 173.858 -2.482 RESID 41 (G): CA 42.388 42.388 45.244 -2.856 RESID 41 (G): H 7.599 7.599 8.445 -0.846 RESID 42 (G): N 107.066 107.066 108.866 -1.800 RESID 42 (G): C 169.120 169.120 172.455 -3.335 RESID 42 (G): CA 41.518 41.518 44.842 -3.324 RESID 42 (G): H 7.942 7.942 8.235 -0.293 RESID 43 (V): N 114.640 114.640 120.741 -6.101 RESID 43 (V): HA 4.527 4.527 4.488 0.039 RESID 43 (V): C 169.861 169.861 174.970 -5.109 RESID 43 (V): CA 58.404 58.404 59.991 -1.587 RESID 43 (V): CB 31.692 31.692 35.326 -3.634 RESID 43 (V): H 8.679 8.679 8.331 0.348 RESID 44 (I): N 115.792 115.792 121.726 -5.934 RESID 44 (I): HA 4.918 4.918 4.752 0.166 RESID 44 (I): C 172.246 172.246 175.011 -2.765 RESID 44 (I): CA 57.770 57.770 60.840 -3.070 RESID 44 (I): CB 37.197 37.197 39.828 -2.631 RESID 44 (I): H 8.587 8.587 8.608 -0.021 RESID 45 (H): N 122.684 122.684 117.844 4.840 RESID 45 (H): HA 4.426 4.426 4.821 -0.395 RESID 45 (H): C 168.452 168.452 172.674 -4.222 RESID 45 (H): CA 55.548 55.548 56.141 -0.593 RESID 45 (H): CB 31.632 31.632 34.523 -2.891 RESID 45 (H): H 7.791 7.791 7.762 0.029 RESID 46 (I): N 123.917 123.917 123.262 0.655 RESID 46 (I): HA 5.120 5.120 5.093 0.027 RESID 46 (I): C 170.171 170.171 173.581 -3.410 RESID 46 (I): CA 56.063 56.063 59.818 -3.755 RESID 46 (I): CB 39.753 39.753 42.572 -2.820 RESID 46 (I): H 7.391 7.391 8.289 -0.898 RESID 47 (Y): N 125.750 125.750 128.219 -2.469 RESID 47 (Y): HA 4.370 4.370 4.843 -0.473 RESID 47 (Y): C 171.029 171.029 173.054 -2.025 RESID 47 (Y): CA 54.800 54.800 57.236 -2.436 RESID 47 (Y): CB 39.851 39.851 41.109 -1.258 RESID 47 (Y): H 9.055 9.055 8.733 0.322 RESID 48 (V): N 129.720 129.720 128.075 1.645 RESID 48 (V): HA 3.869 3.869 4.125 -0.256 RESID 48 (V): C 170.949 170.949 174.650 -3.701 RESID 48 (V): CA 59.328 59.328 61.963 -2.635 RESID 48 (V): CB 29.022 29.022 33.136 -4.114 RESID 48 (V): H 8.290 8.290 8.668 -0.378 RESID 49 (D): N 125.287 125.287 127.075 -1.788 RESID 49 (D): HA 4.703 4.703 4.854 -0.151 RESID 49 (D): C 173.851 173.851 176.290 -2.439 RESID 49 (D): CA 50.349 50.349 51.705 -1.356 RESID 49 (D): CB 38.139 38.139 42.105 -3.966 RESID 49 (D): H 8.274 8.274 7.727 0.547 RESID 50 (K): N 125.099 125.099 126.646 -1.547 RESID 50 (K): HA 4.096 4.096 3.209 0.887 RESID 50 (K): C 173.120 173.120 176.908 -3.788 RESID 50 (K): CA 56.284 56.284 58.956 -2.672 RESID 50 (K): CB 29.763 29.763 31.923 -2.160 RESID 50 (K): H 8.090 8.090 8.664 -0.574 RESID 51 (N): N 114.422 114.422 116.444 -2.022 RESID 51 (N): HA 4.931 4.931 4.701 0.230 RESID 51 (N): C 172.685 172.685 175.191 -2.506 RESID 51 (N): CA 50.744 50.744 53.566 -2.822 RESID 51 (N): CB 37.036 37.036 39.563 -2.527 RESID 51 (N): H 8.272 8.272 8.277 -0.005 RESID 52 (S): N 115.013 115.013 115.693 -0.680 RESID 52 (S): HA 4.410 4.410 4.307 0.103 RESID 52 (S): C 172.628 172.628 174.806 -2.178 RESID 52 (S): CA 55.035 55.035 58.975 -3.940 RESID 52 (S): CB 61.604 61.604 63.979 -2.375 RESID 52 (S): H 7.920 7.920 7.158 0.762 RESID 53 (A): N 129.163 129.163 126.001 3.162 RESID 53 (A): HA 4.088 4.088 4.212 -0.124 RESID 53 (A): C 175.951 175.951 177.826 -1.875 RESID 53 (A): CA 51.409 51.409 53.815 -2.406 RESID 53 (A): CB 15.878 15.878 19.331 -3.453 RESID 53 (A): H 8.837 8.837 8.295 0.542 RESID 54 (Q): N 113.081 113.081 117.581 -4.500 RESID 54 (Q): HA 4.202 4.202 4.433 -0.231 RESID 54 (Q): C 173.388 173.388 175.140 -1.752 RESID 54 (Q): CA 52.993 52.993 54.267 -1.274 RESID 54 (Q): CB 26.360 26.360 29.771 -3.411 RESID 54 (Q): H 7.836 7.836 7.894 -0.058 RESID 55 (G): N 108.967 108.967 107.827 1.140 RESID 55 (G): CA 45.087 45.087 45.452 -0.364 RESID 55 (G): H 7.191 7.191 8.582 -1.391 RESID 56 (N): N 114.505 114.505 118.948 -4.443 RESID 56 (N): HA 5.520 5.520 5.215 0.305 RESID 56 (N): C 172.166 172.166 174.222 -2.056 RESID 56 (N): CA 50.462 50.462 53.414 -2.952 RESID 56 (N): CB 38.400 38.400 40.521 -2.121 RESID 56 (N): H 7.614 7.614 7.658 -0.044 RESID 57 (V): N 119.859 119.859 119.410 0.449 RESID 57 (V): HA 4.692 4.692 4.249 0.443 RESID 57 (V): C 170.667 170.667 174.252 -3.585 RESID 57 (V): CA 58.163 58.163 61.097 -2.934 RESID 57 (V): CB 33.663 33.663 36.390 -2.727 RESID 57 (V): H 8.354 8.354 7.770 0.584 RESID 58 (Y): N 128.478 128.478 123.825 4.653 RESID 58 (Y): HA 4.937 4.937 4.688 0.249 RESID 58 (Y): C 170.605 170.605 174.394 -3.789 RESID 58 (Y): CA 55.354 55.354 57.351 -1.997 RESID 58 (Y): CB 37.775 37.775 40.265 -2.490 RESID 58 (Y): H 9.275 9.275 8.993 0.282 RESID 59 (V): N 123.117 123.117 122.896 0.221 RESID 59 (V): HA 4.462 4.462 4.618 -0.156 RESID 59 (V): C 170.875 170.875 174.233 -3.358 RESID 59 (V): CA 58.527 58.527 60.360 -1.833 RESID 59 (V): CB 32.611 32.611 34.551 -1.940 RESID 59 (V): H 8.860 8.860 8.830 0.030 RESID 60 (K): N 123.266 123.266 125.196 -1.930 RESID 60 (K): HA 4.745 4.745 4.774 -0.029 RESID 60 (K): C 173.399 173.399 174.608 -1.209 RESID 60 (K): CA 52.207 52.207 55.103 -2.896 RESID 60 (K): CB 34.244 34.244 35.976 -1.732 RESID 60 (K): H 8.668 8.668 8.636 0.032 RESID 61 (C): N 125.267 125.267 126.286 -1.019 RESID 61 (C): HA 4.740 4.740 4.885 -0.145 RESID 61 (C): CA 56.393 56.393 56.371 0.022 RESID 61 (C): CB 27.416 27.416 28.358 -0.942 RESID 61 (C): H 9.207 9.207 9.024 0.183 RESID 62 (P): HA 4.266 4.266 4.452 -0.186 RESID 62 (P): C 171.443 171.443 176.127 -4.684 RESID 62 (P): CA 61.167 61.167 64.318 -3.151 RESID 62 (P): CB 29.450 29.450 32.042 -2.592 RESID 63 (S): N 108.558 108.558 112.077 -3.519 RESID 63 (S): HA 4.606 4.606 4.640 -0.034 RESID 63 (S): C 171.147 171.147 174.520 -3.373 RESID 63 (S): CA 53.259 53.259 56.783 -3.524 RESID 63 (S): CB 63.378 63.378 66.084 -2.706 RESID 63 (S): H 6.990 6.990 7.589 -0.599 RESID 64 (I): N 122.885 122.885 123.490 -0.605 RESID 64 (I): HA 3.462 3.462 3.804 -0.342 RESID 64 (I): C 174.204 174.204 177.621 -3.417 RESID 64 (I): CA 62.955 62.955 65.161 -2.206 RESID 64 (I): CB 35.297 35.297 37.647 -2.350 RESID 64 (I): H 8.786 8.786 8.775 0.011 RESID 65 (A): N 120.653 120.653 122.862 -2.209 RESID 65 (A): HA 3.890 3.890 4.015 -0.125 RESID 65 (A): C 177.926 177.926 179.379 -1.453 RESID 65 (A): CA 52.772 52.772 55.386 -2.614 RESID 65 (A): CB 15.552 15.552 17.759 -2.207 RESID 65 (A): H 8.287 8.287 8.272 0.015 RESID 66 (A): N 119.802 119.802 120.884 -1.082 RESID 66 (A): HA 4.344 4.344 4.317 0.027 RESID 66 (A): C 176.063 176.063 179.668 -3.605 RESID 66 (A): CA 52.108 52.108 54.938 -2.830 RESID 66 (A): CB 16.106 16.106 18.194 -2.088 RESID 66 (A): H 7.952 7.952 8.311 -0.359 RESID 67 (A): N 121.626 121.626 121.964 -0.338 RESID 67 (A): HA 4.398 4.398 4.102 0.296 RESID 67 (A): C 175.824 175.824 179.823 -3.999 RESID 67 (A): CA 53.135 53.135 54.820 -1.685 RESID 67 (A): CB 17.020 17.020 18.506 -1.486 RESID 67 (A): H 7.332 7.332 7.326 0.006 RESID 68 (I): N 117.793 117.793 119.889 -2.096 RESID 68 (I): HA 4.185 4.185 3.807 0.378 RESID 68 (I): C 176.163 176.163 178.422 -2.259 RESID 68 (I): CA 61.323 61.323 65.067 -3.744 RESID 68 (I): CB 36.657 36.657 37.819 -1.162 RESID 68 (I): H 8.655 8.655 8.346 0.309 RESID 69 (A): N 119.051 119.051 121.413 -2.362 RESID 69 (A): HA 3.836 3.836 3.919 -0.083 RESID 69 (A): C 177.325 177.325 179.206 -1.881 RESID 69 (A): CA 51.781 51.781 55.211 -3.430 RESID 69 (A): CB 15.767 15.767 18.054 -2.287 RESID 69 (A): H 7.377 7.377 8.022 -0.645 RESID 70 (A): N 121.378 121.378 121.451 -0.073 RESID 70 (A): HA 3.544 3.544 3.738 -0.194 RESID 70 (A): C 176.012 176.012 179.228 -3.216 RESID 70 (A): CA 52.966 52.966 54.463 -1.497 RESID 70 (A): CB 16.740 16.740 18.286 -1.546 RESID 70 (A): H 7.798 7.798 7.995 -0.197 RESID 71 (V): N 119.944 119.944 118.142 1.802 RESID 71 (V): HA 2.524 2.524 3.062 -0.538 RESID 71 (V): C 175.408 175.408 178.012 -2.604 RESID 71 (V): CA 64.993 64.993 66.921 -1.928 RESID 71 (V): CB 28.184 28.184 30.777 -2.593 RESID 71 (V): H 8.662 8.662 7.912 0.750 RESID 72 (N): N 114.981 114.981 117.020 -2.039 RESID 72 (N): HA 4.244 4.244 4.317 -0.073 RESID 72 (N): C 174.490 174.490 176.043 -1.553 RESID 72 (N): CA 52.776 52.776 56.160 -3.384 RESID 72 (N): CB 35.394 35.394 38.334 -2.939 RESID 72 (N): H 8.061 8.061 7.924 0.137 RESID 73 (A): N 120.308 120.308 121.465 -1.157 RESID 73 (A): HA 4.162 4.162 4.065 0.097 RESID 73 (A): C 176.245 176.245 178.764 -2.519 RESID 73 (A): CA 51.058 51.058 54.117 -3.059 RESID 73 (A): CB 17.457 17.457 18.725 -1.268 RESID 73 (A): H 7.230 7.230 7.106 0.124 RESID 74 (L): N 118.156 118.156 116.831 1.325 RESID 74 (L): HA 4.021 4.021 4.089 -0.068 RESID 74 (L): C 173.863 173.863 177.543 -3.680 RESID 74 (L): CA 53.853 53.853 56.830 -2.977 RESID 74 (L): CB 41.552 41.552 42.204 -0.652 RESID 74 (L): H 7.856 7.856 7.653 0.203 RESID 75 (H): N 117.126 117.126 118.310 -1.184 RESID 75 (H): HA 3.830 3.830 4.298 -0.468 RESID 75 (H): C 174.851 174.851 175.456 -0.605 RESID 75 (H): CA 56.621 56.621 57.260 -0.639 RESID 75 (H): CB 28.299 28.299 28.822 -0.523 RESID 75 (H): H 8.434 8.434 7.903 0.531 RESID 76 (G): N 116.761 116.761 115.749 1.012 RESID 76 (G): CA 42.221 42.221 44.845 -2.624 RESID 76 (G): H 8.418 8.418 8.274 0.144 RESID 77 (R): N 120.430 120.430 119.010 1.420 RESID 77 (R): HA 4.248 4.248 4.604 -0.356 RESID 77 (R): C 173.536 173.536 174.021 -0.485 RESID 77 (R): CA 53.029 53.029 53.923 -0.894 RESID 77 (R): CB 29.058 29.058 33.905 -4.847 RESID 77 (R): H 7.385 7.385 7.463 -0.078 RESID 78 (W): N 122.989 122.989 122.728 0.261 RESID 78 (W): HA 4.941 4.941 5.086 -0.145 RESID 78 (W): C 173.888 173.888 176.341 -2.453 RESID 78 (W): CA 54.234 54.234 56.630 -2.396 RESID 78 (W): CB 26.923 26.923 29.948 -3.025 RESID 78 (W): H 8.463 8.463 8.610 -0.147 RESID 79 (F): N 126.899 126.899 125.758 1.141 RESID 79 (F): HA 4.637 4.637 4.353 0.284 RESID 79 (F): C 171.696 171.696 176.958 -5.262 RESID 79 (F): CA 54.624 54.624 58.753 -4.129 RESID 79 (F): CB 39.577 39.577 40.783 -1.206 RESID 79 (F): H 9.500 9.500 8.575 0.925 RESID 80 (A): N 130.285 130.285 122.147 8.138 RESID 80 (A): HA 3.705 3.705 4.204 -0.499 RESID 80 (A): C 174.560 174.560 177.257 -2.697 RESID 80 (A): CA 49.993 49.993 53.689 -3.696 RESID 80 (A): CB 14.479 14.479 18.362 -3.883 RESID 80 (A): H 8.840 8.840 8.419 0.421 RESID 81 (G): N 102.771 102.771 104.658 -1.887 RESID 81 (G): C 171.087 171.087 174.066 -2.979 RESID 81 (G): CA 42.891 42.891 45.294 -2.403 RESID 81 (G): H 8.268 8.268 8.449 -0.181 RESID 82 (K): N 120.307 120.307 118.176 2.131 RESID 82 (K): HA 4.469 4.469 4.691 -0.222 RESID 82 (K): C 170.688 170.688 174.184 -3.496 RESID 82 (K): CA 52.029 52.029 54.657 -2.628 RESID 82 (K): CB 32.776 32.776 35.213 -2.437 RESID 82 (K): H 7.791 7.791 8.057 -0.266 RESID 83 (M): N 121.212 121.212 123.459 -2.247 RESID 83 (M): HA 3.871 3.871 3.866 0.005 RESID 83 (M): C 173.474 173.474 174.462 -0.988 RESID 83 (M): CA 51.968 51.968 54.554 -2.586 RESID 83 (M): CB 30.275 30.275 32.430 -2.155 RESID 83 (M): H 7.953 7.953 8.533 -0.580 RESID 84 (I): N 128.512 128.512 125.697 2.815 RESID 84 (I): HA 4.230 4.230 4.036 0.194 RESID 84 (I): C 173.459 173.459 175.370 -1.911 RESID 84 (I): CA 58.832 58.832 60.133 -1.301 RESID 84 (I): CB 36.088 36.088 37.532 -1.444 RESID 84 (I): H 8.683 8.683 8.699 -0.016 RESID 85 (T): N 115.456 115.456 116.667 -1.211 RESID 85 (T): HA 4.825 4.825 4.281 0.544 RESID 85 (T): CA 56.520 56.520 60.055 -3.535 RESID 85 (T): CB 68.803 68.803 71.768 -2.965 RESID 85 (T): H 7.318 7.318 7.925 -0.607 RESID 86 (A): N 128.004 128.004 123.929 4.075 RESID 86 (A): HA 5.542 5.542 5.492 0.050 RESID 86 (A): C 173.070 173.070 175.330 -2.260 RESID 86 (A): CA 47.491 47.491 49.751 -2.260 RESID 86 (A): CB 22.241 22.241 22.491 -0.250 RESID 86 (A): H 10.712 10.712 8.784 1.928 RESID 87 (A): N 122.902 122.902 120.325 2.577 RESID 87 (A): HA 4.499 4.499 4.721 -0.222 RESID 87 (A): C 173.781 173.781 174.728 -0.947 RESID 87 (A): CA 47.989 47.989 51.516 -3.527 RESID 87 (A): CB 19.981 19.981 22.214 -2.233 RESID 87 (A): H 8.413 8.413 8.276 0.137 RESID 88 (Y): N 120.267 120.267 119.826 0.441 RESID 88 (Y): HA 4.723 4.723 4.966 -0.243 RESID 88 (Y): C 173.615 173.615 176.849 -3.234 RESID 88 (Y): CA 57.556 57.556 57.388 0.168 RESID 88 (Y): CB 36.474 36.474 39.851 -3.377 RESID 88 (Y): H 8.311 8.311 8.667 -0.356 RESID 89 (V): N 123.298 123.298 120.298 3.000 RESID 89 (V): HA 4.696 4.696 4.708 -0.012 RESID 89 (V): CA 55.899 55.899 59.538 -3.639 RESID 89 (V): CB 33.445 33.445 32.481 0.964 RESID 89 (V): H 8.420 8.420 8.541 -0.121 RESID 90 (P): HA 4.450 4.450 4.741 -0.291 RESID 90 (P): CA 60.310 60.310 62.578 -2.268 RESID 90 (P): CB 30.489 30.489 31.987 -1.498 RESID 91 (L): N 126.649 126.649 127.385 -0.736 RESID 91 (L): HA 3.975 3.975 4.325 -0.350 RESID 91 (L): CA 56.691 56.691 59.976 -3.285 RESID 91 (L): CB 37.139 37.139 40.102 -2.963 RESID 91 (L): H 8.997 8.997 8.894 0.103 RESID 92 (P): HA 4.211 4.211 4.499 -0.288 RESID 92 (P): C 177.175 177.175 177.600 -0.425 RESID 92 (P): CA 63.104 63.104 64.593 -1.489 RESID 92 (P): CB 27.973 27.973 31.478 -3.505 RESID 93 (T): N 112.839 112.839 114.678 -1.839 RESID 93 (T): HA 3.827 3.827 4.284 -0.457 RESID 93 (T): C 172.669 172.669 176.205 -3.536 RESID 93 (T): CA 63.096 63.096 65.733 -2.637 RESID 93 (T): CB 65.968 65.968 69.785 -3.817 RESID 93 (T): H 6.528 6.528 7.609 -1.081 RESID 94 (Y): N 125.195 125.195 124.368 0.827 RESID 94 (Y): HA 3.515 3.515 4.094 -0.579 RESID 94 (Y): C 174.953 174.953 177.372 -2.419 RESID 94 (Y): CA 60.012 60.012 62.057 -2.045 RESID 94 (Y): CB 37.588 37.588 38.685 -1.097 RESID 94 (Y): H 8.263 8.263 8.751 -0.488 RESID 95 (H): N 114.994 114.994 117.137 -2.143 RESID 95 (H): HA 4.187 4.187 4.278 -0.091 RESID 95 (H): C 173.780 173.780 177.011 -3.231 RESID 95 (H): CA 53.471 53.471 58.813 -5.342 RESID 95 (H): CB 26.528 26.528 29.233 -2.705 RESID 95 (H): H 8.529 8.529 8.347 0.182 RESID 96 (N): N 116.599 116.599 116.323 0.276 RESID 96 (N): HA 4.315 4.315 4.092 0.223 RESID 96 (N): C 175.849 175.849 176.622 -0.773 RESID 96 (N): CA 52.814 52.814 54.496 -1.682 RESID 96 (N): CB 36.453 36.453 38.095 -1.642 RESID 96 (N): H 7.343 7.343 7.415 -0.072 RESID 97 (L): N 119.316 119.316 117.571 1.745 RESID 97 (L): HA 3.406 3.406 3.892 -0.486 RESID 97 (L): CA 54.399 54.399 56.685 -2.286 RESID 97 (L): CB 39.614 39.614 42.434 -2.820 RESID 97 (L): H 7.299 7.299 7.190 0.109 RESID 98 (F): N 113.688 113.688 115.193 -1.505 RESID 98 (F): HA 4.696 4.696 4.882 -0.186 RESID 98 (F): CA 54.399 54.399 54.824 -0.425 RESID 98 (F): CB 35.380 35.380 38.469 -3.089 RESID 98 (F): H 7.795 7.795 7.713 0.082 RESID 99 (P): HA 4.430 4.430 4.390 0.040 RESID 99 (P): C 176.469 176.469 178.570 -2.101 RESID 99 (P): CA 63.174 63.174 65.164 -1.990 RESID 99 (P): CB 28.822 28.822 31.876 -3.054 RESID 100 (D): N 115.482 115.482 117.554 -2.072 RESID 100 (D): HA 4.306 4.306 4.375 -0.069 RESID 100 (D): C 174.886 174.886 178.365 -3.479 RESID 100 (D): CA 53.064 53.064 57.729 -4.665 RESID 100 (D): CB 36.736 36.736 40.472 -3.736 RESID 100 (D): H 8.897 8.897 8.905 -0.008 RESID 101 (S): N 114.743 114.743 114.087 0.656 RESID 101 (S): HA 3.876 3.876 4.291 -0.415 RESID 101 (S): C 173.539 173.539 176.684 -3.145 RESID 101 (S): CA 58.183 58.183 60.478 -2.295 RESID 101 (S): CB 61.403 61.403 62.653 -1.250 RESID 101 (S): H 8.057 8.057 7.628 0.429 RESID 102 (M): N 122.103 122.103 119.236 2.867 RESID 102 (M): HA 3.340 3.340 4.528 -1.188 RESID 102 (M): C 174.488 174.488 176.861 -2.373 RESID 102 (M): CA 56.606 56.606 57.812 -1.206 RESID 102 (M): CB 31.312 31.312 32.788 -1.476 RESID 102 (M): H 7.319 7.319 8.079 -0.760 RESID 103 (T): N 104.780 104.780 110.553 -5.773 RESID 103 (T): HA 4.318 4.318 4.523 -0.205 RESID 103 (T): C 171.121 171.121 174.454 -3.333 RESID 103 (T): CA 57.203 57.203 60.621 -3.418 RESID 103 (T): CB 65.753 65.753 69.213 -3.460 RESID 103 (T): H 7.216 7.216 7.541 -0.325 RESID 104 (A): N 125.795 125.795 125.645 0.150 RESID 104 (A): HA 4.347 4.347 4.418 -0.071 RESID 104 (A): C 174.370 174.370 177.630 -3.260 RESID 104 (A): CA 50.244 50.244 52.738 -2.494 RESID 104 (A): CB 16.077 16.077 18.770 -2.693 RESID 104 (A): H 6.605 6.605 7.441 -0.836 RESID 105 (T): N 111.482 111.482 114.906 -3.424 RESID 105 (T): HA 4.390 4.390 4.309 0.081 RESID 105 (T): C 171.563 171.563 174.028 -2.465 RESID 105 (T): CA 58.977 58.977 62.059 -3.082 RESID 105 (T): CB 68.537 68.537 68.837 -0.300 RESID 105 (T): H 8.698 8.698 8.209 0.489 RESID 106 (Q): N 123.003 123.003 119.840 3.163 RESID 106 (Q): HA 4.294 4.294 4.545 -0.251 RESID 106 (Q): C 172.973 172.973 174.590 -1.617 RESID 106 (Q): CA 52.710 52.710 54.096 -1.386 RESID 106 (Q): CB 27.282 27.282 30.471 -3.189 RESID 106 (Q): H 7.944 7.944 7.590 0.354 RESID 107 (L): N 124.765 124.765 124.588 0.177 RESID 107 (L): HA 4.328 4.328 4.514 -0.186 RESID 107 (L): C 174.110 174.110 177.199 -3.089 RESID 107 (L): CA 52.798 52.798 55.249 -2.451 RESID 107 (L): CB 37.829 37.829 42.300 -4.471 RESID 107 (L): H 8.390 8.390 8.644 -0.254 RESID 108 (L): N 122.332 122.332 121.277 1.055 RESID 108 (L): HA 4.259 4.259 4.802 -0.543 RESID 108 (L): C 173.870 173.870 176.175 -2.305 RESID 108 (L): CA 52.092 52.092 54.392 -2.300 RESID 108 (L): CB 39.253 39.253 42.861 -3.608 RESID 108 (L): H 8.480 8.480 8.629 -0.149 RESID 109 (V): N 115.421 115.421 114.533 0.888 RESID 109 (V): HA 4.444 4.444 4.614 -0.170 RESID 109 (V): CA 55.640 55.640 58.506 -2.866 RESID 109 (V): CB 31.153 31.153 32.484 -1.331 RESID 109 (V): H 8.007 8.007 8.020 -0.013 RESID 110 (P): HA 4.361 4.361 4.536 -0.175 RESID 110 (P): C 173.778 173.778 175.746 -1.968 RESID 110 (P): CA 59.737 59.737 62.971 -3.234 RESID 110 (P): CB 29.710 29.710 32.728 -3.018 RESID 111 (S): N 120.434 120.434 114.571 5.863 RESID 111 (S): HA 4.139 4.139 4.595 -0.456 RESID 111 (S): C 172.475 172.475 174.039 -1.564 RESID 111 (S): CA 57.674 57.674 58.859 -1.185 RESID 111 (S): CB 60.580 60.580 65.417 -4.837 RESID 111 (S): H 9.945 9.945 9.421 0.524 RESID 112 (R): N 121.013 121.013 121.337 -0.324 RESID 112 (R): HA 4.253 4.253 4.512 -0.259 RESID 112 (R): C 172.216 172.216 173.593 -1.377 RESID 112 (R): CA 53.071 53.071 55.803 -2.732 RESID 112 (R): CB 27.963 27.963 31.973 -4.010 RESID 112 (R): H 7.861 7.861 8.574 -0.713 N HA C CA CB H RESID 3 (P): ----- -0.171 -1.931 -2.755 -0.776 ----- RESID 4 (L): 7.554 -0.544 -1.828 -2.602 -2.229 0.223 RESID 5 (A): -1.070 -1.713 -2.338 -1.806 -2.019 -0.320 RESID 6 (T): -0.885 -0.128 -6.309 -3.469 -2.337 -1.028 RESID 7 (Q): -6.263 0.010 -3.839 -3.049 0.656 -0.321 RESID 8 (C): 2.162 0.476 -2.726 -3.195 -1.931 1.146 RESID 9 (F): -1.808 -0.018 -4.371 -2.301 -2.628 0.741 RESID 10 (Q): 2.239 -0.049 -0.875 -3.487 -2.509 0.216 RESID 11 (L): 9.270 0.161 -2.852 -2.885 -4.294 1.439 RESID 12 (S): 0.574 0.001 -2.551 -3.723 -0.278 0.403 RESID 13 (N): -3.759 -0.623 -4.369 -2.630 -5.278 -0.096 RESID 14 (M): -6.494 0.266 -3.391 -2.177 -1.379 -0.002 RESID 15 (F): -5.463 0.039 -3.323 -4.402 -5.564 -0.726 RESID 16 (N): -0.093 -0.233 ----- -4.626 -3.034 0.006 RESID 17 (P): ----- -0.532 -1.988 -2.229 -2.644 ----- RESID 18 (Q): -0.777 -0.309 -0.942 -1.575 -3.609 -0.376 RESID 19 (T): -2.431 -0.253 -1.674 -2.227 -2.632 0.187 RESID 20 (E): -1.948 -0.640 -2.501 -3.037 -4.731 -1.063 RESID 21 (E): 0.760 -0.358 -1.652 -1.466 -3.510 -0.468 RESID 22 (E): 1.915 0.063 -2.913 -3.179 -2.190 -0.470 RESID 23 (V): 2.488 -0.029 -0.301 -1.087 -0.469 0.249 RESID 24 (G): -1.643 ----- -0.949 -2.558 ----- 1.340 RESID 25 (W): 0.470 -0.157 -1.631 -1.536 -3.419 ----- RESID 26 (D): -1.938 -1.442 -3.629 -4.229 -5.420 -0.267 RESID 27 (T): 3.729 -0.621 -2.449 -2.475 -3.274 -1.067 RESID 28 (E): 0.410 -0.521 -3.307 -0.601 -3.874 -0.091 RESID 29 (I): -4.187 -0.009 -3.483 -4.675 -2.916 -0.575 RESID 30 (K): -0.817 -0.700 -3.324 -1.477 -2.746 -0.717 RESID 31 (D): -1.628 -0.151 -1.995 -2.545 -3.740 0.572 RESID 32 (D): 0.454 -0.177 -1.689 -3.021 -3.757 0.473 RESID 33 (V): 3.465 -0.490 -2.188 -1.009 -2.793 0.551 RESID 34 (I): 1.683 -0.833 -2.955 0.523 -2.615 1.556 RESID 35 (E): -2.836 -0.191 -1.869 -2.579 -2.754 0.180 RESID 36 (E): -0.938 -0.276 -2.525 -2.850 -2.641 -0.636 RESID 37 (C): -2.201 -0.182 -0.973 -0.098 -3.257 1.077 RESID 38 (N): 2.738 -0.048 -2.286 -3.946 -4.186 0.520 RESID 39 (K): 3.986 -0.243 -2.739 -2.208 -3.071 -0.422 RESID 40 (H): -2.287 0.122 -4.135 -5.304 -3.720 -0.195 RESID 41 (G): 0.904 ----- -2.482 -2.856 ----- -0.846 RESID 42 (G): -1.800 ----- -3.335 -3.324 ----- -0.293 RESID 43 (V): -6.101 0.039 -5.109 -1.587 -3.634 0.348 RESID 44 (I): -5.934 0.166 -2.765 -3.070 -2.631 -0.021 RESID 45 (H): 4.840 -0.395 -4.222 -0.593 -2.891 0.029 RESID 46 (I): 0.655 0.027 -3.410 -3.755 -2.820 -0.898 RESID 47 (Y): -2.469 -0.473 -2.025 -2.436 -1.258 0.322 RESID 48 (V): 1.645 -0.256 -3.701 -2.635 -4.114 -0.378 RESID 49 (D): -1.788 -0.151 -2.439 -1.356 -3.966 0.547 RESID 50 (K): -1.547 0.887 -3.788 -2.672 -2.160 -0.574 RESID 51 (N): -2.022 0.230 -2.506 -2.822 -2.527 -0.005 RESID 52 (S): -0.680 0.103 -2.178 -3.940 -2.375 0.762 RESID 53 (A): 3.162 -0.124 -1.875 -2.406 -3.453 0.542 RESID 54 (Q): -4.500 -0.231 -1.752 -1.274 -3.411 -0.058 RESID 55 (G): 1.140 ----- ----- -0.364 ----- -1.391 RESID 56 (N): -4.443 0.305 -2.056 -2.952 -2.121 -0.044 RESID 57 (V): 0.449 0.443 -3.585 -2.934 -2.727 0.584 RESID 58 (Y): 4.653 0.249 -3.789 -1.997 -2.490 0.282 RESID 59 (V): 0.221 -0.156 -3.358 -1.833 -1.940 0.030 RESID 60 (K): -1.930 -0.029 -1.209 -2.896 -1.732 0.032 RESID 61 (C): -1.019 -0.145 ----- 0.022 -0.942 0.183 RESID 62 (P): ----- -0.186 -4.684 -3.151 -2.592 ----- RESID 63 (S): -3.519 -0.034 -3.373 -3.524 -2.706 -0.599 RESID 64 (I): -0.605 -0.342 -3.417 -2.206 -2.350 0.011 RESID 65 (A): -2.209 -0.125 -1.453 -2.614 -2.207 0.015 RESID 66 (A): -1.082 0.027 -3.605 -2.830 -2.088 -0.359 RESID 67 (A): -0.338 0.296 -3.999 -1.685 -1.486 0.006 RESID 68 (I): -2.096 0.378 -2.259 -3.744 -1.162 0.309 RESID 69 (A): -2.362 -0.083 -1.881 -3.430 -2.287 -0.645 RESID 70 (A): -0.073 -0.194 -3.216 -1.497 -1.546 -0.197 RESID 71 (V): 1.802 -0.538 -2.604 -1.928 -2.593 0.750 RESID 72 (N): -2.039 -0.073 -1.553 -3.384 -2.939 0.137 RESID 73 (A): -1.157 0.097 -2.519 -3.059 -1.268 0.124 RESID 74 (L): 1.325 -0.068 -3.680 -2.977 -0.652 0.203 RESID 75 (H): -1.184 -0.468 -0.605 -0.639 -0.523 0.531 RESID 76 (G): 1.012 ----- ----- -2.624 ----- 0.144 RESID 77 (R): 1.420 -0.356 -0.485 -0.894 -4.847 -0.078 RESID 78 (W): 0.261 -0.145 -2.453 -2.396 -3.025 -0.147 RESID 79 (F): 1.141 0.284 -5.262 -4.129 -1.206 0.925 RESID 80 (A): 8.138 -0.499 -2.697 -3.696 -3.883 0.421 RESID 81 (G): -1.887 ----- -2.979 -2.403 ----- -0.181 RESID 82 (K): 2.131 -0.222 -3.496 -2.628 -2.437 -0.266 RESID 83 (M): -2.247 0.005 -0.988 -2.586 -2.155 -0.580 RESID 84 (I): 2.815 0.194 -1.911 -1.301 -1.444 -0.016 RESID 85 (T): -1.211 0.544 ----- -3.535 -2.965 -0.607 RESID 86 (A): 4.075 0.050 -2.260 -2.260 -0.250 1.928 RESID 87 (A): 2.577 -0.222 -0.947 -3.527 -2.233 0.137 RESID 88 (Y): 0.441 -0.243 -3.234 0.168 -3.377 -0.356 RESID 89 (V): 3.000 -0.012 ----- -3.639 0.964 -0.121 RESID 90 (P): ----- -0.291 ----- -2.268 -1.498 ----- RESID 91 (L): -0.736 -0.350 ----- -3.285 -2.963 0.103 RESID 92 (P): ----- -0.288 -0.425 -1.489 -3.505 ----- RESID 93 (T): -1.839 -0.457 -3.536 -2.637 -3.817 -1.081 RESID 94 (Y): 0.827 -0.579 -2.419 -2.045 -1.097 -0.488 RESID 95 (H): -2.143 -0.091 -3.231 -5.342 -2.705 0.182 RESID 96 (N): 0.276 0.223 -0.773 -1.682 -1.642 -0.072 RESID 97 (L): 1.745 -0.486 ----- -2.286 -2.820 0.109 RESID 98 (F): -1.505 -0.186 ----- -0.425 -3.089 0.082 RESID 99 (P): ----- 0.040 -2.101 -1.990 -3.054 ----- RESID 100 (D): -2.072 -0.069 -3.479 -4.665 -3.736 -0.008 RESID 101 (S): 0.656 -0.415 -3.145 -2.295 -1.250 0.429 RESID 102 (M): 2.867 -1.188 -2.373 -1.206 -1.476 -0.760 RESID 103 (T): -5.773 -0.205 -3.333 -3.418 -3.460 -0.325 RESID 104 (A): 0.150 -0.071 -3.260 -2.494 -2.693 -0.836 RESID 105 (T): -3.424 0.081 -2.465 -3.082 -0.300 0.489 RESID 106 (Q): 3.163 -0.251 -1.617 -1.386 -3.189 0.354 RESID 107 (L): 0.177 -0.186 -3.089 -2.451 -4.471 -0.254 RESID 108 (L): 1.055 -0.543 -2.305 -2.300 -3.608 -0.149 RESID 109 (V): 0.888 -0.170 ----- -2.866 -1.331 -0.013 RESID 110 (P): ----- -0.175 -1.968 -3.234 -3.018 ----- RESID 111 (S): 5.863 -0.456 -1.564 -1.185 -4.837 0.524 RESID 112 (R): -0.324 -0.259 -1.377 -2.732 -4.010 -0.713 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 104 Average Difference: 0.126 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 105 Average Difference: 0.174 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 2.837 ppm Count: 99 Average Difference: 2.610 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 2.754 ppm Count: 111 Average Difference: 2.512 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 2.913 ppm Count: 105 Average Difference: 2.632 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 103 Average Difference: -0.002 +/- 0.585 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 122.719 3.000 RESID 2 (Q): HA 4.571 4.571 4.668 -0.097 RESID 2 (Q): CA 50.502 50.502 54.181 -3.679 RESID 2 (Q): CB 26.254 26.254 29.059 -2.805 RESID 2 (Q): H 8.471 8.471 8.133 0.338 RESID 3 (P): HA 4.311 4.311 4.360 -0.049 RESID 3 (P): C 173.634 173.634 175.757 -2.123 RESID 3 (P): CA 60.349 60.349 63.210 -2.861 RESID 3 (P): CB 29.678 29.678 30.494 -0.816 RESID 4 (L): N 122.253 122.253 125.091 -2.838 RESID 4 (L): HA 4.133 4.133 4.422 -0.289 RESID 4 (L): C 172.946 172.946 175.612 -2.666 RESID 4 (L): CA 51.900 51.900 54.907 -3.007 RESID 4 (L): CB 39.711 39.711 44.013 -4.302 RESID 4 (L): H 7.912 7.912 7.797 0.115 RESID 5 (A): N 122.619 122.619 128.792 -6.173 RESID 5 (A): HA 2.385 2.385 3.695 -1.310 RESID 5 (A): C 174.164 174.164 176.635 -2.471 RESID 5 (A): CA 49.205 49.205 50.691 -1.486 RESID 5 (A): CB 17.058 17.058 18.366 -1.308 RESID 5 (A): H 7.415 7.415 8.350 -0.935 RESID 6 (T): N 112.768 112.768 115.097 -2.329 RESID 6 (T): HA 4.393 4.393 4.392 0.001 RESID 6 (T): C 168.908 168.908 174.495 -5.587 RESID 6 (T): CA 56.371 56.371 60.211 -3.840 RESID 6 (T): CB 68.874 68.874 70.754 -1.880 RESID 6 (T): H 6.601 6.601 7.632 -1.031 RESID 7 (Q): N 111.707 111.707 116.889 -5.182 RESID 7 (Q): HA 4.344 4.344 4.468 -0.124 RESID 7 (Q): C 171.068 171.068 174.685 -3.617 RESID 7 (Q): CA 53.795 53.795 56.675 -2.880 RESID 7 (Q): CB 28.252 28.252 27.552 0.700 RESID 7 (Q): H 8.547 8.547 8.831 -0.284 RESID 8 (C): N 118.669 118.669 116.862 1.807 RESID 8 (C): HA 5.389 5.389 4.931 0.458 RESID 8 (C): C 171.026 171.026 173.680 -2.654 RESID 8 (C): CA 53.652 53.652 57.570 -3.918 RESID 8 (C): CB 29.416 29.416 31.387 -1.971 RESID 8 (C): H 8.558 8.558 7.522 1.036 RESID 9 (F): N 117.117 117.117 117.230 -0.113 RESID 9 (F): HA 5.369 5.369 5.085 0.284 RESID 9 (F): C 168.313 168.313 172.608 -4.295 RESID 9 (F): CA 53.341 53.341 55.663 -2.322 RESID 9 (F): CB 39.008 39.008 41.062 -2.054 RESID 9 (F): H 9.533 9.533 7.984 1.549 RESID 10 (Q): N 118.344 118.344 116.836 1.508 RESID 10 (Q): HA 5.063 5.063 4.688 0.375 RESID 10 (Q): C 173.280 173.280 174.503 -1.223 RESID 10 (Q): CA 50.242 50.242 54.299 -4.057 RESID 10 (Q): CB 30.263 30.263 31.224 -0.960 RESID 10 (Q): H 9.299 9.299 8.834 0.465 RESID 11 (L): N 128.664 128.664 125.064 3.600 RESID 11 (L): HA 5.474 5.474 4.844 0.630 RESID 11 (L): C 173.987 173.987 177.988 -4.001 RESID 11 (L): CA 50.153 50.153 54.646 -4.493 RESID 11 (L): CB 41.779 41.779 43.162 -1.383 RESID 11 (L): H 9.679 9.679 8.188 1.491 RESID 12 (S): N 115.661 115.661 114.213 1.448 RESID 12 (S): HA 4.877 4.877 4.771 0.106 RESID 12 (S): C 170.086 170.086 173.075 -2.989 RESID 12 (S): CA 54.698 54.698 58.188 -3.490 RESID 12 (S): CB 63.054 63.054 63.278 -0.224 RESID 12 (S): H 8.717 8.717 8.342 0.375 RESID 13 (N): N 114.812 114.812 117.993 -3.181 RESID 13 (N): HA 4.165 4.165 4.751 -0.586 RESID 13 (N): C 171.867 171.867 174.546 -2.679 RESID 13 (N): CA 51.269 51.269 53.442 -2.173 RESID 13 (N): CB 34.988 34.988 40.053 -5.065 RESID 13 (N): H 8.563 8.563 8.123 0.440 RESID 14 (M): N 113.100 113.100 118.351 -5.251 RESID 14 (M): HA 4.258 4.258 4.577 -0.319 RESID 14 (M): C 171.935 171.935 175.242 -3.307 RESID 14 (M): CA 53.020 53.020 55.447 -2.427 RESID 14 (M): CB 29.746 29.746 33.066 -3.320 RESID 14 (M): H 8.261 8.261 8.077 0.184 RESID 15 (F): N 108.769 108.769 110.490 -1.721 RESID 15 (F): HA 4.485 4.485 4.796 -0.311 RESID 15 (F): C 170.024 170.024 173.191 -3.167 RESID 15 (F): CA 53.080 53.080 55.187 -2.107 RESID 15 (F): CB 36.300 36.300 40.246 -3.946 RESID 15 (F): H 6.804 6.804 7.111 -0.307 RESID 16 (N): N 117.922 117.922 117.897 0.025 RESID 16 (N): HA 4.932 4.932 5.155 -0.223 RESID 16 (N): CA 47.510 47.510 50.419 -2.909 RESID 16 (N): CB 36.512 36.512 39.702 -3.190 RESID 16 (N): H 8.681 8.681 8.546 0.135 RESID 17 (P): HA 4.102 4.102 4.464 -0.362 RESID 17 (P): C 174.773 174.773 176.403 -1.630 RESID 17 (P): CA 61.933 61.933 64.209 -2.276 RESID 17 (P): CB 29.557 29.557 32.313 -2.756 RESID 18 (Q): N 116.462 116.462 115.839 0.623 RESID 18 (Q): HA 4.146 4.146 4.445 -0.299 RESID 18 (Q): C 174.423 174.423 175.314 -0.891 RESID 18 (Q): CA 54.067 54.067 55.577 -1.510 RESID 18 (Q): CB 26.326 26.326 28.854 -2.528 RESID 18 (Q): H 7.934 7.934 7.900 0.034 RESID 19 (T): N 112.362 112.362 115.065 -2.703 RESID 19 (T): HA 4.176 4.176 4.397 -0.221 RESID 19 (T): C 171.908 171.908 172.862 -0.954 RESID 19 (T): CA 59.509 59.509 61.295 -1.786 RESID 19 (T): CB 66.360 66.360 68.442 -2.082 RESID 19 (T): H 7.723 7.723 7.674 0.049 RESID 20 (E): N 120.326 120.326 120.012 0.314 RESID 20 (E): HA 3.658 3.658 4.128 -0.470 RESID 20 (E): C 173.311 173.311 174.830 -1.519 RESID 20 (E): CA 53.164 53.164 55.355 -2.191 RESID 20 (E): CB 25.837 25.837 30.532 -4.696 RESID 20 (E): H 7.312 7.312 7.532 -0.220 RESID 21 (E): N 120.796 120.796 121.671 -0.875 RESID 21 (E): HA 4.162 4.162 4.294 -0.132 RESID 21 (E): C 173.747 173.747 175.329 -1.582 RESID 21 (E): CA 53.873 53.873 56.427 -2.554 RESID 21 (E): CB 28.445 28.445 30.445 -2.000 RESID 21 (E): H 8.011 8.011 8.408 -0.397 RESID 22 (E): N 121.370 121.370 118.746 2.624 RESID 22 (E): HA 4.393 4.393 4.591 -0.198 RESID 22 (E): C 173.536 173.536 174.944 -1.408 RESID 22 (E): CA 52.982 52.982 55.527 -2.545 RESID 22 (E): CB 28.012 28.012 30.993 -2.981 RESID 22 (E): H 8.039 8.039 7.874 0.165 RESID 23 (V): N 123.340 123.340 125.089 -1.749 RESID 23 (V): HA 3.901 3.901 4.051 -0.150 RESID 23 (V): C 175.077 175.077 176.965 -1.888 RESID 23 (V): CA 61.540 61.540 64.136 -2.596 RESID 23 (V): CB 29.361 29.361 32.211 -2.850 RESID 23 (V): H 8.447 8.447 8.689 -0.242 RESID 24 (G): N 114.476 114.476 116.774 -2.298 RESID 24 (G): C 173.717 173.717 175.247 -1.530 RESID 24 (G): CA 42.667 42.667 44.925 -2.258 RESID 24 (G): H 9.087 9.087 8.609 0.478 RESID 25 (W): N 121.382 121.382 121.429 -0.047 RESID 25 (W): HA 4.214 4.214 4.502 -0.288 RESID 25 (W): C 174.056 174.056 175.584 -1.528 RESID 25 (W): CA 56.093 56.093 57.379 -1.286 RESID 25 (W): CB 25.016 25.016 28.295 -3.279 RESID 26 (D): N 118.789 118.789 120.765 -1.976 RESID 26 (D): HA 3.261 3.261 4.181 -0.920 RESID 26 (D): C 174.709 174.709 177.574 -2.865 RESID 26 (D): CA 52.705 52.705 55.931 -3.225 RESID 26 (D): CB 34.503 34.503 40.035 -5.532 RESID 26 (D): H 7.939 7.939 7.608 0.331 RESID 27 (T): N 118.934 118.934 116.414 2.520 RESID 27 (T): HA 3.552 3.552 3.929 -0.377 RESID 27 (T): C 172.390 172.390 176.459 -4.069 RESID 27 (T): CA 63.307 63.307 67.084 -3.776 RESID 27 (T): CB 65.331 65.331 68.859 -3.528 RESID 27 (T): H 7.103 7.103 7.887 -0.784 RESID 28 (E): N 120.484 120.484 120.508 -0.024 RESID 28 (E): HA 3.978 3.978 4.187 -0.209 RESID 28 (E): C 175.447 175.447 178.795 -3.348 RESID 28 (E): CA 56.760 56.760 59.460 -2.700 RESID 28 (E): CB 26.418 26.418 28.962 -2.545 RESID 28 (E): H 7.473 7.473 8.551 -1.078 RESID 29 (I): N 116.961 116.961 119.525 -2.564 RESID 29 (I): HA 3.773 3.773 3.879 -0.106 RESID 29 (I): C 174.605 174.605 177.894 -3.289 RESID 29 (I): CA 61.243 61.243 64.713 -3.470 RESID 29 (I): CB 35.267 35.267 37.419 -2.151 RESID 29 (I): H 7.113 7.113 7.685 -0.572 RESID 30 (K): N 118.457 118.457 121.088 -2.631 RESID 30 (K): HA 3.430 3.430 3.912 -0.482 RESID 30 (K): C 174.886 174.886 178.363 -3.477 RESID 30 (K): CA 57.872 57.872 60.101 -2.229 RESID 30 (K): CB 29.680 29.680 32.221 -2.541 RESID 30 (K): H 7.480 7.480 8.045 -0.565 RESID 31 (D): N 118.630 118.630 119.647 -1.017 RESID 31 (D): HA 4.233 4.233 4.254 -0.021 RESID 31 (D): C 175.558 175.558 177.813 -2.255 RESID 31 (D): CA 55.137 55.137 57.706 -2.569 RESID 31 (D): CB 36.829 36.829 40.647 -3.818 RESID 31 (D): H 8.334 8.334 8.111 0.223 RESID 32 (D): N 120.576 120.576 119.680 0.896 RESID 32 (D): HA 4.277 4.277 4.351 -0.074 RESID 32 (D): C 176.966 176.966 178.431 -1.465 RESID 32 (D): CA 54.829 54.829 57.574 -2.745 RESID 32 (D): CB 37.331 37.331 41.056 -3.725 RESID 32 (D): H 8.189 8.189 8.088 0.101 RESID 33 (V): N 121.083 121.083 118.913 2.170 RESID 33 (V): HA 3.444 3.444 3.778 -0.334 RESID 33 (V): C 175.529 175.529 178.039 -2.510 RESID 33 (V): CA 64.511 64.511 65.790 -1.280 RESID 33 (V): CB 28.920 28.920 31.685 -2.765 RESID 33 (V): H 8.069 8.069 7.403 0.666 RESID 34 (I): N 122.145 122.145 121.733 0.412 RESID 34 (I): HA 3.272 3.272 3.790 -0.518 RESID 34 (I): C 174.723 174.723 177.987 -3.264 RESID 34 (I): CA 63.723 63.723 65.000 -1.277 RESID 34 (I): CB 35.949 35.949 37.682 -1.733 RESID 34 (I): H 8.887 8.887 7.589 1.298 RESID 35 (E): N 117.927 117.927 119.236 -1.309 RESID 35 (E): HA 3.830 3.830 3.943 -0.113 RESID 35 (E): C 176.747 176.747 178.995 -2.248 RESID 35 (E): CA 57.183 57.183 59.603 -2.420 RESID 35 (E): CB 26.969 26.969 29.209 -2.240 RESID 35 (E): H 8.565 8.565 8.190 0.375 RESID 36 (E): N 117.299 117.299 118.962 -1.663 RESID 36 (E): HA 4.012 4.012 4.138 -0.126 RESID 36 (E): C 176.604 176.604 179.317 -2.713 RESID 36 (E): CA 56.357 56.357 59.546 -3.189 RESID 36 (E): CB 26.612 26.612 29.709 -3.097 RESID 36 (E): H 7.523 7.523 7.703 -0.180 RESID 37 (C): N 116.308 116.308 118.392 -2.084 RESID 37 (C): HA 4.141 4.141 4.185 -0.044 RESID 37 (C): C 175.888 175.888 176.514 -0.626 RESID 37 (C): CA 61.915 61.915 62.091 -0.176 RESID 37 (C): CB 24.513 24.513 27.722 -3.209 RESID 37 (C): H 8.754 8.754 7.704 1.050 RESID 38 (N): N 121.598 121.598 118.039 3.559 RESID 38 (N): HA 4.452 4.452 4.461 -0.009 RESID 38 (N): C 174.340 174.340 176.483 -2.143 RESID 38 (N): CA 52.249 52.249 55.626 -3.377 RESID 38 (N): CB 34.488 34.488 38.587 -4.099 RESID 38 (N): H 8.800 8.800 8.247 0.553 RESID 39 (K): N 119.297 119.297 115.838 3.459 RESID 39 (K): HA 4.002 4.002 4.229 -0.227 RESID 39 (K): C 174.388 174.388 176.164 -1.776 RESID 39 (K): CA 55.239 55.239 56.474 -1.235 RESID 39 (K): CB 29.477 29.477 32.423 -2.946 RESID 39 (K): H 7.427 7.427 7.608 -0.181 RESID 40 (H): N 114.421 114.421 115.619 -1.198 RESID 40 (H): HA 4.896 4.896 4.799 0.097 RESID 40 (H): C 171.895 171.895 176.000 -4.105 RESID 40 (H): CA 51.758 51.758 57.191 -5.433 RESID 40 (H): CB 28.775 28.775 33.319 -4.545 RESID 40 (H): H 7.453 7.453 7.838 -0.385 RESID 41 (G): N 106.587 106.587 105.493 1.094 RESID 41 (G): C 171.376 171.376 173.914 -2.538 RESID 41 (G): CA 42.388 42.388 45.588 -3.200 RESID 41 (G): H 7.599 7.599 8.475 -0.876 RESID 42 (G): N 107.066 107.066 108.826 -1.760 RESID 42 (G): C 169.120 169.120 172.274 -3.154 RESID 42 (G): CA 41.518 41.518 44.870 -3.352 RESID 42 (G): H 7.942 7.942 7.767 0.175 RESID 43 (V): N 114.640 114.640 118.809 -4.169 RESID 43 (V): HA 4.527 4.527 4.486 0.041 RESID 43 (V): C 169.861 169.861 174.597 -4.736 RESID 43 (V): CA 58.404 58.404 60.459 -2.055 RESID 43 (V): CB 31.692 31.692 35.680 -3.988 RESID 43 (V): H 8.679 8.679 8.380 0.299 RESID 44 (I): N 115.792 115.792 120.226 -4.434 RESID 44 (I): HA 4.918 4.918 5.035 -0.117 RESID 44 (I): C 172.246 172.246 174.932 -2.686 RESID 44 (I): CA 57.770 57.770 60.519 -2.749 RESID 44 (I): CB 37.197 37.197 40.152 -2.955 RESID 44 (I): H 8.587 8.587 8.728 -0.141 RESID 45 (H): N 122.684 122.684 117.464 5.220 RESID 45 (H): HA 4.426 4.426 4.816 -0.390 RESID 45 (H): C 168.452 168.452 172.728 -4.276 RESID 45 (H): CA 55.548 55.548 56.367 -0.819 RESID 45 (H): CB 31.632 31.632 34.171 -2.539 RESID 45 (H): H 7.791 7.791 7.690 0.101 RESID 46 (I): N 123.917 123.917 124.024 -0.107 RESID 46 (I): HA 5.120 5.120 4.894 0.226 RESID 46 (I): C 170.171 170.171 173.584 -3.413 RESID 46 (I): CA 56.063 56.063 60.124 -4.061 RESID 46 (I): CB 39.753 39.753 42.383 -2.630 RESID 46 (I): H 7.391 7.391 8.351 -0.960 RESID 47 (Y): N 125.750 125.750 129.734 -3.984 RESID 47 (Y): HA 4.370 4.370 4.830 -0.460 RESID 47 (Y): C 171.029 171.029 173.350 -2.321 RESID 47 (Y): CA 54.800 54.800 57.030 -2.230 RESID 47 (Y): CB 39.851 39.851 41.357 -1.506 RESID 47 (Y): H 9.055 9.055 9.275 -0.220 RESID 48 (V): N 129.720 129.720 129.637 0.083 RESID 48 (V): HA 3.869 3.869 4.020 -0.151 RESID 48 (V): C 170.949 170.949 173.835 -2.886 RESID 48 (V): CA 59.328 59.328 61.148 -1.820 RESID 48 (V): CB 29.022 29.022 32.684 -3.662 RESID 48 (V): H 8.290 8.290 8.390 -0.100 RESID 49 (D): N 125.287 125.287 126.209 -0.922 RESID 49 (D): HA 4.703 4.703 3.981 0.722 RESID 49 (D): C 173.851 173.851 175.638 -1.787 RESID 49 (D): CA 50.349 50.349 54.343 -3.994 RESID 49 (D): CB 38.139 38.139 42.066 -3.927 RESID 49 (D): H 8.274 8.274 7.878 0.396 RESID 50 (K): N 125.099 125.099 118.672 6.427 RESID 50 (K): HA 4.096 4.096 3.890 0.205 RESID 50 (K): C 173.120 173.120 177.246 -4.126 RESID 50 (K): CA 56.284 56.284 56.914 -0.630 RESID 50 (K): CB 29.763 29.763 33.553 -3.790 RESID 50 (K): H 8.090 8.090 8.397 -0.307 RESID 51 (N): N 114.422 114.422 121.174 -6.752 RESID 51 (N): HA 4.931 4.931 4.811 0.120 RESID 51 (N): C 172.685 172.685 174.457 -1.772 RESID 51 (N): CA 50.744 50.744 53.733 -2.989 RESID 51 (N): CB 37.036 37.036 38.174 -1.138 RESID 51 (N): H 8.272 8.272 8.441 -0.169 RESID 52 (S): N 115.013 115.013 115.479 -0.466 RESID 52 (S): HA 4.410 4.410 4.743 -0.333 RESID 52 (S): C 172.628 172.628 174.362 -1.734 RESID 52 (S): CA 55.035 55.035 57.462 -2.427 RESID 52 (S): CB 61.604 61.604 65.011 -3.407 RESID 52 (S): H 7.920 7.920 7.992 -0.072 RESID 53 (A): N 129.163 129.163 128.444 0.719 RESID 53 (A): HA 4.088 4.088 4.397 -0.309 RESID 53 (A): C 175.951 175.951 177.519 -1.568 RESID 53 (A): CA 51.409 51.409 53.504 -2.095 RESID 53 (A): CB 15.878 15.878 18.958 -3.080 RESID 53 (A): H 8.837 8.837 8.691 0.146 RESID 54 (Q): N 113.081 113.081 117.125 -4.044 RESID 54 (Q): HA 4.202 4.202 4.378 -0.176 RESID 54 (Q): C 173.388 173.388 175.901 -2.513 RESID 54 (Q): CA 52.993 52.993 54.284 -1.291 RESID 54 (Q): CB 26.360 26.360 29.052 -2.692 RESID 54 (Q): H 7.836 7.836 7.427 0.409 RESID 55 (G): N 108.967 108.967 108.727 0.240 RESID 55 (G): CA 45.087 45.087 45.008 0.079 RESID 55 (G): H 7.191 7.191 8.533 -1.342 RESID 56 (N): N 114.505 114.505 117.939 -3.434 RESID 56 (N): HA 5.520 5.520 5.017 0.503 RESID 56 (N): C 172.166 172.166 175.019 -2.853 RESID 56 (N): CA 50.462 50.462 54.295 -3.833 RESID 56 (N): CB 38.400 38.400 40.331 -1.931 RESID 56 (N): H 7.614 7.614 7.596 0.018 RESID 57 (V): N 119.859 119.859 120.999 -1.140 RESID 57 (V): HA 4.692 4.692 4.792 -0.100 RESID 57 (V): C 170.667 170.667 174.579 -3.912 RESID 57 (V): CA 58.163 58.163 60.583 -2.420 RESID 57 (V): CB 33.663 33.663 35.961 -2.298 RESID 57 (V): H 8.354 8.354 8.098 0.256 RESID 58 (Y): N 128.478 128.478 121.171 7.307 RESID 58 (Y): HA 4.937 4.937 5.062 -0.125 RESID 58 (Y): C 170.605 170.605 173.944 -3.339 RESID 58 (Y): CA 55.354 55.354 57.478 -2.124 RESID 58 (Y): CB 37.775 37.775 41.855 -4.080 RESID 58 (Y): H 9.275 9.275 8.914 0.361 RESID 59 (V): N 123.117 123.117 122.099 1.018 RESID 59 (V): HA 4.462 4.462 4.689 -0.227 RESID 59 (V): C 170.875 170.875 173.275 -2.400 RESID 59 (V): CA 58.527 58.527 59.574 -1.047 RESID 59 (V): CB 32.611 32.611 36.062 -3.451 RESID 59 (V): H 8.860 8.860 8.769 0.091 RESID 60 (K): N 123.266 123.266 126.172 -2.906 RESID 60 (K): HA 4.745 4.745 4.749 -0.004 RESID 60 (K): C 173.399 173.399 175.215 -1.816 RESID 60 (K): CA 52.207 52.207 54.927 -2.720 RESID 60 (K): CB 34.244 34.244 35.812 -1.568 RESID 60 (K): H 8.668 8.668 8.743 -0.075 RESID 61 (C): N 125.267 125.267 126.375 -1.108 RESID 61 (C): HA 4.740 4.740 4.902 -0.162 RESID 61 (C): CA 56.393 56.393 56.609 -0.216 RESID 61 (C): CB 27.416 27.416 28.578 -1.162 RESID 61 (C): H 9.207 9.207 9.080 0.127 RESID 62 (P): HA 4.266 4.266 4.484 -0.218 RESID 62 (P): C 171.443 171.443 175.712 -4.269 RESID 62 (P): CA 61.167 61.167 64.153 -2.986 RESID 62 (P): CB 29.450 29.450 32.242 -2.792 RESID 63 (S): N 108.558 108.558 111.716 -3.158 RESID 63 (S): HA 4.606 4.606 4.748 -0.142 RESID 63 (S): C 171.147 171.147 174.353 -3.206 RESID 63 (S): CA 53.259 53.259 56.943 -3.684 RESID 63 (S): CB 63.378 63.378 66.526 -3.148 RESID 63 (S): H 6.990 6.990 7.474 -0.484 RESID 64 (I): N 122.885 122.885 124.705 -1.820 RESID 64 (I): HA 3.462 3.462 3.779 -0.317 RESID 64 (I): C 174.204 174.204 177.467 -3.263 RESID 64 (I): CA 62.955 62.955 65.558 -2.603 RESID 64 (I): CB 35.297 35.297 37.705 -2.408 RESID 64 (I): H 8.786 8.786 9.086 -0.300 RESID 65 (A): N 120.653 120.653 122.273 -1.620 RESID 65 (A): HA 3.890 3.890 4.036 -0.146 RESID 65 (A): C 177.926 177.926 179.387 -1.461 RESID 65 (A): CA 52.772 52.772 55.284 -2.512 RESID 65 (A): CB 15.552 15.552 17.661 -2.109 RESID 65 (A): H 8.287 8.287 8.416 -0.129 RESID 66 (A): N 119.802 119.802 120.707 -0.905 RESID 66 (A): HA 4.344 4.344 3.979 0.365 RESID 66 (A): C 176.063 176.063 179.196 -3.133 RESID 66 (A): CA 52.108 52.108 54.920 -2.812 RESID 66 (A): CB 16.106 16.106 18.413 -2.307 RESID 66 (A): H 7.952 7.952 7.773 0.179 RESID 67 (A): N 121.626 121.626 121.851 -0.225 RESID 67 (A): HA 4.398 4.398 4.208 0.190 RESID 67 (A): C 175.824 175.824 179.671 -3.847 RESID 67 (A): CA 53.135 53.135 54.690 -1.555 RESID 67 (A): CB 17.020 17.020 18.536 -1.516 RESID 67 (A): H 7.332 7.332 7.332 -0.000 RESID 68 (I): N 117.793 117.793 120.053 -2.260 RESID 68 (I): HA 4.185 4.185 3.724 0.461 RESID 68 (I): C 176.163 176.163 178.251 -2.088 RESID 68 (I): CA 61.323 61.323 65.430 -4.107 RESID 68 (I): CB 36.657 36.657 37.885 -1.228 RESID 68 (I): H 8.655 8.655 8.406 0.249 RESID 69 (A): N 119.051 119.051 120.215 -1.164 RESID 69 (A): HA 3.836 3.836 3.861 -0.025 RESID 69 (A): C 177.325 177.325 178.920 -1.595 RESID 69 (A): CA 51.781 51.781 54.609 -2.828 RESID 69 (A): CB 15.767 15.767 17.800 -2.033 RESID 69 (A): H 7.377 7.377 7.531 -0.154 RESID 70 (A): N 121.378 121.378 122.251 -0.873 RESID 70 (A): HA 3.544 3.544 3.813 -0.269 RESID 70 (A): C 176.012 176.012 178.982 -2.970 RESID 70 (A): CA 52.966 52.966 54.567 -1.601 RESID 70 (A): CB 16.740 16.740 18.262 -1.522 RESID 70 (A): H 7.798 7.798 7.484 0.314 RESID 71 (V): N 119.944 119.944 119.015 0.929 RESID 71 (V): HA 2.524 2.524 2.830 -0.306 RESID 71 (V): C 175.408 175.408 177.763 -2.355 RESID 71 (V): CA 64.993 64.993 66.775 -1.782 RESID 71 (V): CB 28.184 28.184 30.740 -2.556 RESID 71 (V): H 8.662 8.662 7.901 0.761 RESID 72 (N): N 114.981 114.981 116.690 -1.709 RESID 72 (N): HA 4.244 4.244 4.262 -0.018 RESID 72 (N): C 174.490 174.490 176.613 -2.123 RESID 72 (N): CA 52.776 52.776 56.159 -3.383 RESID 72 (N): CB 35.394 35.394 38.536 -3.142 RESID 72 (N): H 8.061 8.061 7.663 0.398 RESID 73 (A): N 120.308 120.308 121.416 -1.108 RESID 73 (A): HA 4.162 4.162 4.059 0.103 RESID 73 (A): C 176.245 176.245 179.044 -2.799 RESID 73 (A): CA 51.058 51.058 54.505 -3.447 RESID 73 (A): CB 17.457 17.457 19.020 -1.563 RESID 73 (A): H 7.230 7.230 7.812 -0.582 RESID 74 (L): N 118.156 118.156 116.320 1.836 RESID 74 (L): HA 4.021 4.021 4.165 -0.144 RESID 74 (L): C 173.863 173.863 177.645 -3.782 RESID 74 (L): CA 53.853 53.853 55.810 -1.957 RESID 74 (L): CB 41.552 41.552 41.854 -0.302 RESID 74 (L): H 7.856 7.856 7.548 0.308 RESID 75 (H): N 117.126 117.126 118.722 -1.596 RESID 75 (H): HA 3.830 3.830 4.331 -0.501 RESID 75 (H): C 174.851 174.851 176.550 -1.699 RESID 75 (H): CA 56.621 56.621 58.266 -1.645 RESID 75 (H): CB 28.299 28.299 29.739 -1.440 RESID 75 (H): H 8.434 8.434 8.173 0.261 RESID 76 (G): N 116.761 116.761 116.527 0.234 RESID 76 (G): CA 42.221 42.221 44.886 -2.665 RESID 76 (G): H 8.418 8.418 8.698 -0.280 RESID 77 (R): N 120.430 120.430 121.483 -1.053 RESID 77 (R): HA 4.248 4.248 4.373 -0.125 RESID 77 (R): C 173.536 173.536 174.960 -1.424 RESID 77 (R): CA 53.029 53.029 55.874 -2.845 RESID 77 (R): CB 29.058 29.058 31.390 -2.332 RESID 77 (R): H 7.385 7.385 7.618 -0.233 RESID 78 (W): N 122.989 122.989 124.802 -1.813 RESID 78 (W): HA 4.941 4.941 4.893 0.048 RESID 78 (W): C 173.888 173.888 176.466 -2.578 RESID 78 (W): CA 54.234 54.234 56.871 -2.637 RESID 78 (W): CB 26.923 26.923 30.384 -3.461 RESID 78 (W): H 8.463 8.463 8.383 0.080 RESID 79 (F): N 126.899 126.899 125.385 1.514 RESID 79 (F): HA 4.637 4.637 4.618 0.019 RESID 79 (F): C 171.696 171.696 177.296 -5.600 RESID 79 (F): CA 54.624 54.624 56.696 -2.072 RESID 79 (F): CB 39.577 39.577 40.875 -1.298 RESID 79 (F): H 9.500 9.500 9.161 0.339 RESID 80 (A): N 130.285 130.285 124.463 5.822 RESID 80 (A): HA 3.705 3.705 4.244 -0.539 RESID 80 (A): C 174.560 174.560 177.224 -2.664 RESID 80 (A): CA 49.993 49.993 54.200 -4.207 RESID 80 (A): CB 14.479 14.479 18.040 -3.561 RESID 80 (A): H 8.840 8.840 8.723 0.117 RESID 81 (G): N 102.771 102.771 103.624 -0.853 RESID 81 (G): C 171.087 171.087 173.369 -2.282 RESID 81 (G): CA 42.891 42.891 45.234 -2.343 RESID 81 (G): H 8.268 8.268 8.338 -0.070 RESID 82 (K): N 120.307 120.307 118.343 1.964 RESID 82 (K): HA 4.469 4.469 4.822 -0.353 RESID 82 (K): C 170.688 170.688 173.759 -3.071 RESID 82 (K): CA 52.029 52.029 54.909 -2.880 RESID 82 (K): CB 32.776 32.776 34.852 -2.076 RESID 82 (K): H 7.791 7.791 7.905 -0.114 RESID 83 (M): N 121.212 121.212 120.390 0.822 RESID 83 (M): HA 3.871 3.871 3.981 -0.110 RESID 83 (M): C 173.474 173.474 175.007 -1.533 RESID 83 (M): CA 51.968 51.968 54.592 -2.624 RESID 83 (M): CB 30.275 30.275 33.322 -3.047 RESID 83 (M): H 7.953 7.953 8.189 -0.236 RESID 84 (I): N 128.512 128.512 122.786 5.726 RESID 84 (I): HA 4.230 4.230 4.424 -0.194 RESID 84 (I): C 173.459 173.459 174.312 -0.853 RESID 84 (I): CA 58.832 58.832 58.641 0.191 RESID 84 (I): CB 36.088 36.088 38.634 -2.546 RESID 84 (I): H 8.683 8.683 8.751 -0.068 RESID 85 (T): N 115.456 115.456 116.120 -0.664 RESID 85 (T): HA 4.825 4.825 4.792 0.033 RESID 85 (T): CA 56.520 56.520 60.345 -3.825 RESID 85 (T): CB 68.803 68.803 71.382 -2.579 RESID 85 (T): H 7.318 7.318 8.312 -0.994 RESID 86 (A): N 128.004 128.004 127.921 0.083 RESID 86 (A): HA 5.542 5.542 5.507 0.035 RESID 86 (A): C 173.070 173.070 175.446 -2.376 RESID 86 (A): CA 47.491 47.491 50.030 -2.539 RESID 86 (A): CB 22.241 22.241 21.983 0.258 RESID 86 (A): H 10.712 10.712 8.308 2.404 RESID 87 (A): N 122.902 122.902 122.784 0.118 RESID 87 (A): HA 4.499 4.499 4.826 -0.327 RESID 87 (A): C 173.781 173.781 175.004 -1.223 RESID 87 (A): CA 47.989 47.989 51.579 -3.590 RESID 87 (A): CB 19.981 19.981 21.942 -1.961 RESID 87 (A): H 8.413 8.413 8.264 0.149 RESID 88 (Y): N 120.267 120.267 119.519 0.748 RESID 88 (Y): HA 4.723 4.723 5.175 -0.452 RESID 88 (Y): C 173.615 173.615 176.662 -3.047 RESID 88 (Y): CA 57.556 57.556 58.321 -0.765 RESID 88 (Y): CB 36.474 36.474 40.080 -3.606 RESID 88 (Y): H 8.311 8.311 8.751 -0.440 RESID 89 (V): N 123.298 123.298 115.946 7.352 RESID 89 (V): HA 4.696 4.696 4.718 -0.022 RESID 89 (V): CA 55.899 55.899 58.171 -2.272 RESID 89 (V): CB 33.445 33.445 33.081 0.364 RESID 89 (V): H 8.420 8.420 8.346 0.074 RESID 90 (P): HA 4.450 4.450 4.597 -0.147 RESID 90 (P): CA 60.310 60.310 63.166 -2.856 RESID 90 (P): CB 30.489 30.489 32.006 -1.517 RESID 91 (L): N 126.649 126.649 126.770 -0.121 RESID 91 (L): HA 3.975 3.975 4.102 -0.127 RESID 91 (L): CA 56.691 56.691 59.335 -2.644 RESID 91 (L): CB 37.139 37.139 39.734 -2.595 RESID 91 (L): H 8.997 8.997 8.904 0.093 RESID 92 (P): HA 4.211 4.211 4.344 -0.133 RESID 92 (P): C 177.175 177.175 178.888 -1.713 RESID 92 (P): CA 63.104 63.104 65.802 -2.698 RESID 92 (P): CB 27.973 27.973 31.323 -3.350 RESID 93 (T): N 112.839 112.839 115.136 -2.297 RESID 93 (T): HA 3.827 3.827 4.204 -0.377 RESID 93 (T): C 172.669 172.669 176.385 -3.716 RESID 93 (T): CA 63.096 63.096 65.919 -2.823 RESID 93 (T): CB 65.968 65.968 68.824 -2.856 RESID 93 (T): H 6.528 6.528 7.546 -1.018 RESID 94 (Y): N 125.195 125.195 123.702 1.493 RESID 94 (Y): HA 3.515 3.515 4.177 -0.662 RESID 94 (Y): C 174.953 174.953 177.518 -2.565 RESID 94 (Y): CA 60.012 60.012 62.774 -2.762 RESID 94 (Y): CB 37.588 37.588 38.465 -0.877 RESID 94 (Y): H 8.263 8.263 8.350 -0.087 RESID 95 (H): N 114.994 114.994 117.619 -2.625 RESID 95 (H): HA 4.187 4.187 4.291 -0.104 RESID 95 (H): C 173.780 173.780 177.479 -3.699 RESID 95 (H): CA 53.471 53.471 58.512 -5.041 RESID 95 (H): CB 26.528 26.528 29.813 -3.285 RESID 95 (H): H 8.529 8.529 7.762 0.767 RESID 96 (N): N 116.599 116.599 116.142 0.457 RESID 96 (N): HA 4.315 4.315 4.522 -0.207 RESID 96 (N): C 175.849 175.849 176.738 -0.889 RESID 96 (N): CA 52.814 52.814 55.448 -2.634 RESID 96 (N): CB 36.453 36.453 38.554 -2.102 RESID 96 (N): H 7.343 7.343 8.170 -0.827 RESID 97 (L): N 119.316 119.316 118.906 0.410 RESID 97 (L): HA 3.406 3.406 3.999 -0.593 RESID 97 (L): CA 54.399 54.399 56.763 -2.364 RESID 97 (L): CB 39.614 39.614 42.801 -3.188 RESID 97 (L): H 7.299 7.299 7.369 -0.070 RESID 98 (F): N 113.688 113.688 116.427 -2.739 RESID 98 (F): HA 4.696 4.696 4.844 -0.148 RESID 98 (F): CA 54.399 54.399 54.828 -0.430 RESID 98 (F): CB 35.380 35.380 38.549 -3.169 RESID 98 (F): H 7.795 7.795 7.968 -0.173 RESID 99 (P): HA 4.430 4.430 4.400 0.030 RESID 99 (P): C 176.469 176.469 176.712 -0.243 RESID 99 (P): CA 63.174 63.174 64.770 -1.597 RESID 99 (P): CB 28.822 28.822 31.688 -2.866 RESID 100 (D): N 115.482 115.482 118.761 -3.279 RESID 100 (D): HA 4.306 4.306 4.470 -0.164 RESID 100 (D): C 174.886 174.886 177.987 -3.101 RESID 100 (D): CA 53.064 53.064 56.190 -3.126 RESID 100 (D): CB 36.736 36.736 40.481 -3.745 RESID 100 (D): H 8.897 8.897 8.344 0.553 RESID 101 (S): N 114.743 114.743 115.872 -1.129 RESID 101 (S): HA 3.876 3.876 4.154 -0.278 RESID 101 (S): C 173.539 173.539 176.859 -3.320 RESID 101 (S): CA 58.183 58.183 61.126 -2.943 RESID 101 (S): CB 61.403 61.403 62.194 -0.791 RESID 101 (S): H 8.057 8.057 7.678 0.379 RESID 102 (M): N 122.103 122.103 119.422 2.681 RESID 102 (M): HA 3.340 3.340 4.344 -1.004 RESID 102 (M): C 174.488 174.488 177.006 -2.518 RESID 102 (M): CA 56.606 56.606 57.553 -0.947 RESID 102 (M): CB 31.312 31.312 31.680 -0.368 RESID 102 (M): H 7.319 7.319 7.970 -0.651 RESID 103 (T): N 104.780 104.780 109.644 -4.864 RESID 103 (T): HA 4.318 4.318 4.415 -0.097 RESID 103 (T): C 171.121 171.121 174.579 -3.458 RESID 103 (T): CA 57.203 57.203 61.119 -3.916 RESID 103 (T): CB 65.753 65.753 69.312 -3.559 RESID 103 (T): H 7.216 7.216 7.853 -0.637 RESID 104 (A): N 125.795 125.795 125.958 -0.163 RESID 104 (A): HA 4.347 4.347 4.371 -0.024 RESID 104 (A): C 174.370 174.370 177.320 -2.950 RESID 104 (A): CA 50.244 50.244 53.033 -2.789 RESID 104 (A): CB 16.077 16.077 19.135 -3.058 RESID 104 (A): H 6.605 6.605 7.529 -0.924 RESID 105 (T): N 111.482 111.482 114.221 -2.739 RESID 105 (T): HA 4.390 4.390 4.474 -0.084 RESID 105 (T): C 171.563 171.563 173.964 -2.401 RESID 105 (T): CA 58.977 58.977 61.080 -2.103 RESID 105 (T): CB 68.537 68.537 68.913 -0.376 RESID 105 (T): H 8.698 8.698 8.220 0.478 RESID 106 (Q): N 123.003 123.003 120.091 2.912 RESID 106 (Q): HA 4.294 4.294 4.555 -0.261 RESID 106 (Q): C 172.973 172.973 174.391 -1.418 RESID 106 (Q): CA 52.710 52.710 54.210 -1.500 RESID 106 (Q): CB 27.282 27.282 30.210 -2.929 RESID 106 (Q): H 7.944 7.944 7.826 0.118 RESID 107 (L): N 124.765 124.765 126.340 -1.575 RESID 107 (L): HA 4.328 4.328 4.437 -0.109 RESID 107 (L): C 174.110 174.110 177.295 -3.185 RESID 107 (L): CA 52.798 52.798 54.884 -2.086 RESID 107 (L): CB 37.829 37.829 42.199 -4.370 RESID 107 (L): H 8.390 8.390 8.564 -0.174 RESID 108 (L): N 122.332 122.332 127.052 -4.720 RESID 108 (L): HA 4.259 4.259 4.323 -0.064 RESID 108 (L): C 173.870 173.870 175.774 -1.904 RESID 108 (L): CA 52.092 52.092 55.490 -3.398 RESID 108 (L): CB 39.253 39.253 42.249 -2.996 RESID 108 (L): H 8.480 8.480 8.758 -0.278 RESID 109 (V): N 115.421 115.421 115.458 -0.037 RESID 109 (V): HA 4.444 4.444 4.545 -0.101 RESID 109 (V): CA 55.640 55.640 58.017 -2.377 RESID 109 (V): CB 31.153 31.153 32.117 -0.964 RESID 109 (V): H 8.007 8.007 7.994 0.013 RESID 110 (P): HA 4.361 4.361 4.637 -0.276 RESID 110 (P): C 173.778 173.778 176.255 -2.477 RESID 110 (P): CA 59.737 59.737 62.362 -2.626 RESID 110 (P): CB 29.710 29.710 33.018 -3.308 RESID 111 (S): N 120.434 120.434 115.561 4.873 RESID 111 (S): HA 4.139 4.139 4.335 -0.196 RESID 111 (S): C 172.475 172.475 174.630 -2.155 RESID 111 (S): CA 57.674 57.674 58.934 -1.260 RESID 111 (S): CB 60.580 60.580 64.361 -3.781 RESID 111 (S): H 9.945 9.945 9.198 0.747 RESID 112 (R): N 121.013 121.013 120.896 0.117 RESID 112 (R): HA 4.253 4.253 4.507 -0.254 RESID 112 (R): C 172.216 172.216 174.218 -2.002 RESID 112 (R): CA 53.071 53.071 55.752 -2.682 RESID 112 (R): CB 27.963 27.963 32.015 -4.052 RESID 112 (R): H 7.861 7.861 8.585 -0.724 N HA C CA CB H RESID 3 (P): ----- -0.049 -2.123 -2.861 -0.816 ----- RESID 4 (L): -2.838 -0.289 -2.666 -3.007 -4.302 0.115 RESID 5 (A): -6.173 -1.310 -2.471 -1.486 -1.308 -0.935 RESID 6 (T): -2.329 0.001 -5.587 -3.840 -1.880 -1.031 RESID 7 (Q): -5.182 -0.124 -3.617 -2.880 0.700 -0.284 RESID 8 (C): 1.807 0.458 -2.654 -3.918 -1.971 1.036 RESID 9 (F): -0.113 0.284 -4.295 -2.322 -2.054 1.549 RESID 10 (Q): 1.508 0.375 -1.223 -4.057 -0.960 0.465 RESID 11 (L): 3.600 0.630 -4.001 -4.493 -1.383 1.491 RESID 12 (S): 1.448 0.106 -2.989 -3.490 -0.224 0.375 RESID 13 (N): -3.181 -0.586 -2.679 -2.173 -5.065 0.440 RESID 14 (M): -5.251 -0.319 -3.307 -2.427 -3.320 0.184 RESID 15 (F): -1.721 -0.311 -3.167 -2.107 -3.946 -0.307 RESID 16 (N): 0.025 -0.223 ----- -2.909 -3.190 0.135 RESID 17 (P): ----- -0.362 -1.630 -2.276 -2.756 ----- RESID 18 (Q): 0.623 -0.299 -0.891 -1.510 -2.528 0.034 RESID 19 (T): -2.703 -0.221 -0.954 -1.786 -2.082 0.049 RESID 20 (E): 0.314 -0.470 -1.519 -2.191 -4.696 -0.220 RESID 21 (E): -0.875 -0.132 -1.582 -2.554 -2.000 -0.397 RESID 22 (E): 2.624 -0.198 -1.408 -2.545 -2.981 0.165 RESID 23 (V): -1.749 -0.150 -1.888 -2.596 -2.850 -0.242 RESID 24 (G): -2.298 ----- -1.530 -2.258 ----- 0.478 RESID 25 (W): -0.047 -0.288 -1.528 -1.286 -3.279 ----- RESID 26 (D): -1.976 -0.920 -2.865 -3.225 -5.532 0.331 RESID 27 (T): 2.520 -0.377 -4.069 -3.776 -3.528 -0.784 RESID 28 (E): -0.024 -0.209 -3.348 -2.700 -2.545 -1.078 RESID 29 (I): -2.564 -0.106 -3.289 -3.470 -2.151 -0.572 RESID 30 (K): -2.631 -0.482 -3.477 -2.229 -2.541 -0.565 RESID 31 (D): -1.017 -0.021 -2.255 -2.569 -3.818 0.223 RESID 32 (D): 0.896 -0.074 -1.465 -2.745 -3.725 0.101 RESID 33 (V): 2.170 -0.334 -2.510 -1.280 -2.765 0.666 RESID 34 (I): 0.412 -0.518 -3.264 -1.277 -1.733 1.298 RESID 35 (E): -1.309 -0.113 -2.248 -2.420 -2.240 0.375 RESID 36 (E): -1.663 -0.126 -2.713 -3.189 -3.097 -0.180 RESID 37 (C): -2.084 -0.044 -0.626 -0.176 -3.209 1.050 RESID 38 (N): 3.559 -0.009 -2.143 -3.377 -4.099 0.553 RESID 39 (K): 3.459 -0.227 -1.776 -1.235 -2.946 -0.181 RESID 40 (H): -1.198 0.097 -4.105 -5.433 -4.545 -0.385 RESID 41 (G): 1.094 ----- -2.538 -3.200 ----- -0.876 RESID 42 (G): -1.760 ----- -3.154 -3.352 ----- 0.175 RESID 43 (V): -4.169 0.041 -4.736 -2.055 -3.988 0.299 RESID 44 (I): -4.434 -0.117 -2.686 -2.749 -2.955 -0.141 RESID 45 (H): 5.220 -0.390 -4.276 -0.819 -2.539 0.101 RESID 46 (I): -0.107 0.226 -3.413 -4.061 -2.630 -0.960 RESID 47 (Y): -3.984 -0.460 -2.321 -2.230 -1.506 -0.220 RESID 48 (V): 0.083 -0.151 -2.886 -1.820 -3.662 -0.100 RESID 49 (D): -0.922 0.722 -1.787 -3.994 -3.927 0.396 RESID 50 (K): 6.427 0.205 -4.126 -0.630 -3.790 -0.307 RESID 51 (N): -6.752 0.120 -1.772 -2.989 -1.138 -0.169 RESID 52 (S): -0.466 -0.333 -1.734 -2.427 -3.407 -0.072 RESID 53 (A): 0.719 -0.309 -1.568 -2.095 -3.080 0.146 RESID 54 (Q): -4.044 -0.176 -2.513 -1.291 -2.692 0.409 RESID 55 (G): 0.240 ----- ----- 0.079 ----- -1.342 RESID 56 (N): -3.434 0.503 -2.853 -3.833 -1.931 0.018 RESID 57 (V): -1.140 -0.100 -3.912 -2.420 -2.298 0.256 RESID 58 (Y): 7.307 -0.125 -3.339 -2.124 -4.080 0.361 RESID 59 (V): 1.018 -0.227 -2.400 -1.047 -3.451 0.091 RESID 60 (K): -2.906 -0.004 -1.816 -2.720 -1.568 -0.075 RESID 61 (C): -1.108 -0.162 ----- -0.216 -1.162 0.127 RESID 62 (P): ----- -0.218 -4.269 -2.986 -2.792 ----- RESID 63 (S): -3.158 -0.142 -3.206 -3.684 -3.148 -0.484 RESID 64 (I): -1.820 -0.317 -3.263 -2.603 -2.408 -0.300 RESID 65 (A): -1.620 -0.146 -1.461 -2.512 -2.109 -0.129 RESID 66 (A): -0.905 0.365 -3.133 -2.812 -2.307 0.179 RESID 67 (A): -0.225 0.190 -3.847 -1.555 -1.516 -0.000 RESID 68 (I): -2.260 0.461 -2.088 -4.107 -1.228 0.249 RESID 69 (A): -1.164 -0.025 -1.595 -2.828 -2.033 -0.154 RESID 70 (A): -0.873 -0.269 -2.970 -1.601 -1.522 0.314 RESID 71 (V): 0.929 -0.306 -2.355 -1.782 -2.556 0.761 RESID 72 (N): -1.709 -0.018 -2.123 -3.383 -3.142 0.398 RESID 73 (A): -1.108 0.103 -2.799 -3.447 -1.563 -0.582 RESID 74 (L): 1.836 -0.144 -3.782 -1.957 -0.302 0.308 RESID 75 (H): -1.596 -0.501 -1.699 -1.645 -1.440 0.261 RESID 76 (G): 0.234 ----- ----- -2.665 ----- -0.280 RESID 77 (R): -1.053 -0.125 -1.424 -2.845 -2.332 -0.233 RESID 78 (W): -1.813 0.048 -2.578 -2.637 -3.461 0.080 RESID 79 (F): 1.514 0.019 -5.600 -2.072 -1.298 0.339 RESID 80 (A): 5.822 -0.539 -2.664 -4.207 -3.561 0.117 RESID 81 (G): -0.853 ----- -2.282 -2.343 ----- -0.070 RESID 82 (K): 1.964 -0.353 -3.071 -2.880 -2.076 -0.114 RESID 83 (M): 0.822 -0.110 -1.533 -2.624 -3.047 -0.236 RESID 84 (I): 5.726 -0.194 -0.853 0.191 -2.546 -0.068 RESID 85 (T): -0.664 0.033 ----- -3.825 -2.579 -0.994 RESID 86 (A): 0.083 0.035 -2.376 -2.539 0.258 2.404 RESID 87 (A): 0.118 -0.327 -1.223 -3.590 -1.961 0.149 RESID 88 (Y): 0.748 -0.452 -3.047 -0.765 -3.606 -0.440 RESID 89 (V): 7.352 -0.022 ----- -2.272 0.364 0.074 RESID 90 (P): ----- -0.147 ----- -2.856 -1.517 ----- RESID 91 (L): -0.121 -0.127 ----- -2.644 -2.595 0.093 RESID 92 (P): ----- -0.133 -1.713 -2.698 -3.350 ----- RESID 93 (T): -2.297 -0.377 -3.716 -2.823 -2.856 -1.018 RESID 94 (Y): 1.493 -0.662 -2.565 -2.762 -0.877 -0.087 RESID 95 (H): -2.625 -0.104 -3.699 -5.041 -3.285 0.767 RESID 96 (N): 0.457 -0.207 -0.889 -2.634 -2.102 -0.827 RESID 97 (L): 0.410 -0.593 ----- -2.364 -3.188 -0.070 RESID 98 (F): -2.739 -0.148 ----- -0.430 -3.169 -0.173 RESID 99 (P): ----- 0.030 -0.243 -1.597 -2.866 ----- RESID 100 (D): -3.279 -0.164 -3.101 -3.126 -3.745 0.553 RESID 101 (S): -1.129 -0.278 -3.320 -2.943 -0.791 0.379 RESID 102 (M): 2.681 -1.004 -2.518 -0.947 -0.368 -0.651 RESID 103 (T): -4.864 -0.097 -3.458 -3.916 -3.559 -0.637 RESID 104 (A): -0.163 -0.024 -2.950 -2.789 -3.058 -0.924 RESID 105 (T): -2.739 -0.084 -2.401 -2.103 -0.376 0.478 RESID 106 (Q): 2.912 -0.261 -1.418 -1.500 -2.929 0.118 RESID 107 (L): -1.575 -0.109 -3.185 -2.086 -4.370 -0.174 RESID 108 (L): -4.720 -0.064 -1.904 -3.398 -2.996 -0.278 RESID 109 (V): -0.037 -0.101 ----- -2.377 -0.964 0.013 RESID 110 (P): ----- -0.276 -2.477 -2.626 -3.308 ----- RESID 111 (S): 4.873 -0.196 -2.155 -1.260 -3.781 0.747 RESID 112 (R): 0.117 -0.254 -2.002 -2.682 -4.052 -0.724 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 104 Average Difference: 0.395 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 105 Average Difference: 0.153 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 2.789 ppm Count: 99 Average Difference: 2.592 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 2.720 ppm Count: 111 Average Difference: 2.516 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 2.816 ppm Count: 105 Average Difference: 2.552 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 103 Average Difference: -0.015 +/- 0.586 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 125.957 -0.238 RESID 2 (Q): HA 4.571 4.571 4.661 -0.090 RESID 2 (Q): CA 50.502 50.502 54.652 -4.150 RESID 2 (Q): CB 26.254 26.254 30.392 -4.138 RESID 2 (Q): H 8.471 8.471 8.600 -0.129 RESID 3 (P): HA 4.311 4.311 4.327 -0.016 RESID 3 (P): C 173.634 173.634 175.838 -2.204 RESID 3 (P): CA 60.349 60.349 62.892 -2.543 RESID 3 (P): CB 29.678 29.678 31.100 -1.422 RESID 4 (L): N 122.253 122.253 126.079 -3.826 RESID 4 (L): HA 4.133 4.133 4.439 -0.306 RESID 4 (L): C 172.946 172.946 175.463 -2.517 RESID 4 (L): CA 51.900 51.900 54.224 -2.324 RESID 4 (L): CB 39.711 39.711 41.709 -1.998 RESID 4 (L): H 7.912 7.912 7.626 0.286 RESID 5 (A): N 122.619 122.619 126.825 -4.206 RESID 5 (A): HA 2.385 2.385 4.151 -1.766 RESID 5 (A): C 174.164 174.164 176.814 -2.650 RESID 5 (A): CA 49.205 49.205 52.456 -3.251 RESID 5 (A): CB 17.058 17.058 18.606 -1.548 RESID 5 (A): H 7.415 7.415 8.356 -0.941 RESID 6 (T): N 112.768 112.768 114.975 -2.207 RESID 6 (T): HA 4.393 4.393 4.721 -0.328 RESID 6 (T): C 168.908 168.908 175.440 -6.532 RESID 6 (T): CA 56.371 56.371 59.936 -3.565 RESID 6 (T): CB 68.874 68.874 71.307 -2.433 RESID 6 (T): H 6.601 6.601 7.759 -1.158 RESID 7 (Q): N 111.707 111.707 117.124 -5.417 RESID 7 (Q): HA 4.344 4.344 4.519 -0.175 RESID 7 (Q): C 171.068 171.068 174.870 -3.802 RESID 7 (Q): CA 53.795 53.795 56.764 -2.969 RESID 7 (Q): CB 28.252 28.252 28.339 -0.087 RESID 7 (Q): H 8.547 8.547 8.831 -0.284 RESID 8 (C): N 118.669 118.669 117.747 0.922 RESID 8 (C): HA 5.389 5.389 5.144 0.245 RESID 8 (C): C 171.026 171.026 172.495 -1.469 RESID 8 (C): CA 53.652 53.652 57.327 -3.675 RESID 8 (C): CB 29.416 29.416 29.961 -0.545 RESID 8 (C): H 8.558 8.558 7.668 0.890 RESID 9 (F): N 117.117 117.117 121.684 -4.567 RESID 9 (F): HA 5.369 5.369 5.219 0.150 RESID 9 (F): C 168.313 168.313 172.614 -4.301 RESID 9 (F): CA 53.341 53.341 55.309 -1.968 RESID 9 (F): CB 39.008 39.008 41.118 -2.110 RESID 9 (F): H 9.533 9.533 8.178 1.355 RESID 10 (Q): N 118.344 118.344 116.674 1.670 RESID 10 (Q): HA 5.063 5.063 4.556 0.507 RESID 10 (Q): C 173.280 173.280 174.232 -0.952 RESID 10 (Q): CA 50.242 50.242 53.682 -3.440 RESID 10 (Q): CB 30.263 30.263 31.401 -1.138 RESID 10 (Q): H 9.299 9.299 8.720 0.579 RESID 11 (L): N 128.664 128.664 119.767 8.897 RESID 11 (L): HA 5.474 5.474 5.303 0.171 RESID 11 (L): C 173.987 173.987 177.313 -3.326 RESID 11 (L): CA 50.153 50.153 53.260 -3.107 RESID 11 (L): CB 41.779 41.779 45.607 -3.828 RESID 11 (L): H 9.679 9.679 8.237 1.442 RESID 12 (S): N 115.661 115.661 112.402 3.259 RESID 12 (S): HA 4.877 4.877 4.679 0.198 RESID 12 (S): C 170.086 170.086 173.435 -3.349 RESID 12 (S): CA 54.698 54.698 57.710 -3.012 RESID 12 (S): CB 63.054 63.054 64.541 -1.487 RESID 12 (S): H 8.717 8.717 8.343 0.374 RESID 13 (N): N 114.812 114.812 118.100 -3.288 RESID 13 (N): HA 4.165 4.165 4.665 -0.500 RESID 13 (N): C 171.867 171.867 173.796 -1.929 RESID 13 (N): CA 51.269 51.269 53.062 -1.793 RESID 13 (N): CB 34.988 34.988 39.544 -4.556 RESID 13 (N): H 8.563 8.563 7.884 0.679 RESID 14 (M): N 113.100 113.100 117.740 -4.640 RESID 14 (M): HA 4.258 4.258 4.183 0.075 RESID 14 (M): C 171.935 171.935 174.474 -2.539 RESID 14 (M): CA 53.020 53.020 54.528 -1.508 RESID 14 (M): CB 29.746 29.746 32.993 -3.247 RESID 14 (M): H 8.261 8.261 7.783 0.478 RESID 15 (F): N 108.769 108.769 110.510 -1.741 RESID 15 (F): HA 4.485 4.485 4.895 -0.410 RESID 15 (F): C 170.024 170.024 172.989 -2.965 RESID 15 (F): CA 53.080 53.080 55.686 -2.606 RESID 15 (F): CB 36.300 36.300 40.275 -3.975 RESID 15 (F): H 6.804 6.804 6.714 0.090 RESID 16 (N): N 117.922 117.922 117.253 0.669 RESID 16 (N): HA 4.932 4.932 5.223 -0.291 RESID 16 (N): CA 47.510 47.510 50.530 -3.020 RESID 16 (N): CB 36.512 36.512 39.880 -3.368 RESID 16 (N): H 8.681 8.681 8.587 0.094 RESID 17 (P): HA 4.102 4.102 4.487 -0.385 RESID 17 (P): C 174.773 174.773 176.710 -1.937 RESID 17 (P): CA 61.933 61.933 64.922 -2.989 RESID 17 (P): CB 29.557 29.557 31.783 -2.226 RESID 18 (Q): N 116.462 116.462 114.639 1.823 RESID 18 (Q): HA 4.146 4.146 4.635 -0.489 RESID 18 (Q): C 174.423 174.423 175.852 -1.429 RESID 18 (Q): CA 54.067 54.067 54.875 -0.808 RESID 18 (Q): CB 26.326 26.326 31.372 -5.046 RESID 18 (Q): H 7.934 7.934 8.395 -0.461 RESID 19 (T): N 112.362 112.362 113.020 -0.658 RESID 19 (T): HA 4.176 4.176 4.292 -0.116 RESID 19 (T): C 171.908 171.908 173.767 -1.859 RESID 19 (T): CA 59.509 59.509 61.462 -1.953 RESID 19 (T): CB 66.360 66.360 69.371 -3.011 RESID 19 (T): H 7.723 7.723 7.721 0.002 RESID 20 (E): N 120.326 120.326 120.507 -0.181 RESID 20 (E): HA 3.658 3.658 2.788 0.870 RESID 20 (E): C 173.311 173.311 174.762 -1.451 RESID 20 (E): CA 53.164 53.164 54.770 -1.606 RESID 20 (E): CB 25.837 25.837 28.541 -2.704 RESID 20 (E): H 7.312 7.312 7.639 -0.327 RESID 21 (E): N 120.796 120.796 125.045 -4.249 RESID 21 (E): HA 4.162 4.162 4.127 0.035 RESID 21 (E): C 173.747 173.747 176.413 -2.666 RESID 21 (E): CA 53.873 53.873 55.995 -2.123 RESID 21 (E): CB 28.445 28.445 30.926 -2.481 RESID 21 (E): H 8.011 8.011 7.913 0.098 RESID 22 (E): N 121.370 121.370 119.114 2.256 RESID 22 (E): HA 4.393 4.393 4.252 0.141 RESID 22 (E): C 173.536 173.536 176.909 -3.373 RESID 22 (E): CA 52.982 52.982 56.060 -3.079 RESID 22 (E): CB 28.012 28.012 29.882 -1.870 RESID 22 (E): H 8.039 8.039 8.313 -0.274 RESID 23 (V): N 123.340 123.340 121.620 1.720 RESID 23 (V): HA 3.901 3.901 3.874 0.027 RESID 23 (V): C 175.077 175.077 175.921 -0.844 RESID 23 (V): CA 61.540 61.540 64.350 -2.810 RESID 23 (V): CB 29.361 29.361 29.860 -0.499 RESID 23 (V): H 8.447 8.447 8.408 0.039 RESID 24 (G): N 114.476 114.476 115.588 -1.112 RESID 24 (G): C 173.717 173.717 175.298 -1.581 RESID 24 (G): CA 42.667 42.667 45.020 -2.353 RESID 24 (G): H 9.087 9.087 8.175 0.912 RESID 25 (W): N 121.382 121.382 122.487 -1.105 RESID 25 (W): HA 4.214 4.214 4.356 -0.142 RESID 25 (W): C 174.056 174.056 175.418 -1.362 RESID 25 (W): CA 56.093 56.093 57.839 -1.746 RESID 25 (W): CB 25.016 25.016 28.338 -3.322 RESID 26 (D): N 118.789 118.789 119.490 -0.701 RESID 26 (D): HA 3.261 3.261 4.105 -0.844 RESID 26 (D): C 174.709 174.709 177.631 -2.922 RESID 26 (D): CA 52.705 52.705 56.417 -3.712 RESID 26 (D): CB 34.503 34.503 39.696 -5.193 RESID 26 (D): H 7.939 7.939 7.837 0.102 RESID 27 (T): N 118.934 118.934 116.083 2.851 RESID 27 (T): HA 3.552 3.552 3.907 -0.355 RESID 27 (T): C 172.390 172.390 176.739 -4.349 RESID 27 (T): CA 63.307 63.307 67.340 -4.032 RESID 27 (T): CB 65.331 65.331 68.539 -3.208 RESID 27 (T): H 7.103 7.103 8.026 -0.923 RESID 28 (E): N 120.484 120.484 120.919 -0.435 RESID 28 (E): HA 3.978 3.978 4.184 -0.206 RESID 28 (E): C 175.447 175.447 178.726 -3.279 RESID 28 (E): CA 56.760 56.760 59.726 -2.966 RESID 28 (E): CB 26.418 26.418 29.235 -2.817 RESID 28 (E): H 7.473 7.473 8.189 -0.716 RESID 29 (I): N 116.961 116.961 120.142 -3.181 RESID 29 (I): HA 3.773 3.773 3.754 0.019 RESID 29 (I): C 174.605 174.605 178.248 -3.643 RESID 29 (I): CA 61.243 61.243 65.394 -4.151 RESID 29 (I): CB 35.267 35.267 37.772 -2.505 RESID 29 (I): H 7.113 7.113 7.619 -0.506 RESID 30 (K): N 118.457 118.457 119.821 -1.364 RESID 30 (K): HA 3.430 3.430 3.955 -0.525 RESID 30 (K): C 174.886 174.886 178.459 -3.573 RESID 30 (K): CA 57.872 57.872 59.582 -1.710 RESID 30 (K): CB 29.680 29.680 32.180 -2.500 RESID 30 (K): H 7.480 7.480 7.959 -0.479 RESID 31 (D): N 118.630 118.630 119.831 -1.201 RESID 31 (D): HA 4.233 4.233 4.330 -0.097 RESID 31 (D): C 175.558 175.558 177.739 -2.181 RESID 31 (D): CA 55.137 55.137 57.845 -2.708 RESID 31 (D): CB 36.829 36.829 40.645 -3.816 RESID 31 (D): H 8.334 8.334 7.980 0.354 RESID 32 (D): N 120.576 120.576 119.737 0.839 RESID 32 (D): HA 4.277 4.277 4.460 -0.183 RESID 32 (D): C 176.966 176.966 178.584 -1.618 RESID 32 (D): CA 54.829 54.829 57.810 -2.981 RESID 32 (D): CB 37.331 37.331 41.186 -3.855 RESID 32 (D): H 8.189 8.189 8.072 0.117 RESID 33 (V): N 121.083 121.083 118.569 2.514 RESID 33 (V): HA 3.444 3.444 3.907 -0.463 RESID 33 (V): C 175.529 175.529 178.071 -2.542 RESID 33 (V): CA 64.511 64.511 64.800 -0.289 RESID 33 (V): CB 28.920 28.920 31.361 -2.442 RESID 33 (V): H 8.069 8.069 7.510 0.559 RESID 34 (I): N 122.145 122.145 122.172 -0.027 RESID 34 (I): HA 3.272 3.272 3.591 -0.319 RESID 34 (I): C 174.723 174.723 177.751 -3.028 RESID 34 (I): CA 63.723 63.723 66.283 -2.560 RESID 34 (I): CB 35.949 35.949 37.644 -1.695 RESID 34 (I): H 8.887 8.887 7.750 1.137 RESID 35 (E): N 117.927 117.927 118.990 -1.063 RESID 35 (E): HA 3.830 3.830 3.940 -0.110 RESID 35 (E): C 176.747 176.747 179.343 -2.596 RESID 35 (E): CA 57.183 57.183 59.931 -2.748 RESID 35 (E): CB 26.969 26.969 29.143 -2.174 RESID 35 (E): H 8.565 8.565 8.019 0.546 RESID 36 (E): N 117.299 117.299 119.168 -1.869 RESID 36 (E): HA 4.012 4.012 4.153 -0.141 RESID 36 (E): C 176.604 176.604 179.582 -2.978 RESID 36 (E): CA 56.357 56.357 59.494 -3.137 RESID 36 (E): CB 26.612 26.612 29.718 -3.106 RESID 36 (E): H 7.523 7.523 7.730 -0.207 RESID 37 (C): N 116.308 116.308 118.576 -2.268 RESID 37 (C): HA 4.141 4.141 4.345 -0.204 RESID 37 (C): C 175.888 175.888 176.219 -0.331 RESID 37 (C): CA 61.915 61.915 63.125 -1.210 RESID 37 (C): CB 24.513 24.513 26.776 -2.263 RESID 37 (C): H 8.754 8.754 8.322 0.432 RESID 38 (N): N 121.598 121.598 117.566 4.032 RESID 38 (N): HA 4.452 4.452 4.626 -0.174 RESID 38 (N): C 174.340 174.340 176.505 -2.165 RESID 38 (N): CA 52.249 52.249 55.346 -3.097 RESID 38 (N): CB 34.488 34.488 38.163 -3.675 RESID 38 (N): H 8.800 8.800 8.480 0.320 RESID 39 (K): N 119.297 119.297 117.558 1.739 RESID 39 (K): HA 4.002 4.002 4.071 -0.069 RESID 39 (K): C 174.388 174.388 176.797 -2.409 RESID 39 (K): CA 55.239 55.239 57.309 -2.070 RESID 39 (K): CB 29.477 29.477 32.158 -2.681 RESID 39 (K): H 7.427 7.427 7.548 -0.121 RESID 40 (H): N 114.421 114.421 114.754 -0.333 RESID 40 (H): HA 4.896 4.896 4.760 0.136 RESID 40 (H): C 171.895 171.895 176.113 -4.218 RESID 40 (H): CA 51.758 51.758 57.078 -5.320 RESID 40 (H): CB 28.775 28.775 32.895 -4.120 RESID 40 (H): H 7.453 7.453 7.883 -0.430 RESID 41 (G): N 106.587 106.587 105.868 0.719 RESID 41 (G): C 171.376 171.376 174.156 -2.780 RESID 41 (G): CA 42.388 42.388 45.422 -3.034 RESID 41 (G): H 7.599 7.599 8.479 -0.880 RESID 42 (G): N 107.066 107.066 109.304 -2.238 RESID 42 (G): C 169.120 169.120 172.429 -3.309 RESID 42 (G): CA 41.518 41.518 44.957 -3.439 RESID 42 (G): H 7.942 7.942 8.132 -0.190 RESID 43 (V): N 114.640 114.640 118.521 -3.881 RESID 43 (V): HA 4.527 4.527 4.520 0.007 RESID 43 (V): C 169.861 169.861 174.666 -4.805 RESID 43 (V): CA 58.404 58.404 59.508 -1.104 RESID 43 (V): CB 31.692 31.692 34.453 -2.761 RESID 43 (V): H 8.679 8.679 8.367 0.312 RESID 44 (I): N 115.792 115.792 122.551 -6.759 RESID 44 (I): HA 4.918 4.918 4.957 -0.039 RESID 44 (I): C 172.246 172.246 174.598 -2.352 RESID 44 (I): CA 57.770 57.770 60.583 -2.813 RESID 44 (I): CB 37.197 37.197 39.624 -2.427 RESID 44 (I): H 8.587 8.587 8.621 -0.034 RESID 45 (H): N 122.684 122.684 116.421 6.263 RESID 45 (H): HA 4.426 4.426 4.895 -0.469 RESID 45 (H): C 168.452 168.452 172.815 -4.363 RESID 45 (H): CA 55.548 55.548 56.288 -0.740 RESID 45 (H): CB 31.632 31.632 34.242 -2.610 RESID 45 (H): H 7.791 7.791 7.676 0.115 RESID 46 (I): N 123.917 123.917 123.457 0.460 RESID 46 (I): HA 5.120 5.120 4.788 0.332 RESID 46 (I): C 170.171 170.171 173.639 -3.468 RESID 46 (I): CA 56.063 56.063 60.000 -3.937 RESID 46 (I): CB 39.753 39.753 42.638 -2.885 RESID 46 (I): H 7.391 7.391 8.461 -1.070 RESID 47 (Y): N 125.750 125.750 128.039 -2.289 RESID 47 (Y): HA 4.370 4.370 4.762 -0.392 RESID 47 (Y): C 171.029 171.029 173.267 -2.238 RESID 47 (Y): CA 54.800 54.800 57.342 -2.542 RESID 47 (Y): CB 39.851 39.851 41.379 -1.528 RESID 47 (Y): H 9.055 9.055 9.076 -0.021 RESID 48 (V): N 129.720 129.720 129.149 0.571 RESID 48 (V): HA 3.869 3.869 3.854 0.015 RESID 48 (V): C 170.949 170.949 174.177 -3.228 RESID 48 (V): CA 59.328 59.328 61.608 -2.280 RESID 48 (V): CB 29.022 29.022 31.540 -2.518 RESID 48 (V): H 8.290 8.290 8.343 -0.053 RESID 49 (D): N 125.287 125.287 126.441 -1.154 RESID 49 (D): HA 4.703 4.703 4.104 0.599 RESID 49 (D): C 173.851 173.851 176.278 -2.427 RESID 49 (D): CA 50.349 50.349 53.954 -3.605 RESID 49 (D): CB 38.139 38.139 42.289 -4.150 RESID 49 (D): H 8.274 8.274 7.881 0.393 RESID 50 (K): N 125.099 125.099 122.376 2.723 RESID 50 (K): HA 4.096 4.096 4.012 0.084 RESID 50 (K): C 173.120 173.120 177.211 -4.091 RESID 50 (K): CA 56.284 56.284 57.132 -0.848 RESID 50 (K): CB 29.763 29.763 33.381 -3.618 RESID 50 (K): H 8.090 8.090 8.563 -0.473 RESID 51 (N): N 114.422 114.422 120.448 -6.026 RESID 51 (N): HA 4.931 4.931 4.880 0.051 RESID 51 (N): C 172.685 172.685 174.687 -2.002 RESID 51 (N): CA 50.744 50.744 53.031 -2.287 RESID 51 (N): CB 37.036 37.036 37.586 -0.550 RESID 51 (N): H 8.272 8.272 8.332 -0.060 RESID 52 (S): N 115.013 115.013 116.762 -1.749 RESID 52 (S): HA 4.410 4.410 4.705 -0.295 RESID 52 (S): C 172.628 172.628 173.951 -1.323 RESID 52 (S): CA 55.035 55.035 57.554 -2.519 RESID 52 (S): CB 61.604 61.604 65.503 -3.899 RESID 52 (S): H 7.920 7.920 8.058 -0.138 RESID 53 (A): N 129.163 129.163 125.804 3.359 RESID 53 (A): HA 4.088 4.088 4.619 -0.531 RESID 53 (A): C 175.951 175.951 178.132 -2.181 RESID 53 (A): CA 51.409 51.409 53.054 -1.645 RESID 53 (A): CB 15.878 15.878 20.420 -4.542 RESID 53 (A): H 8.837 8.837 8.892 -0.055 RESID 54 (Q): N 113.081 113.081 118.269 -5.188 RESID 54 (Q): HA 4.202 4.202 4.453 -0.251 RESID 54 (Q): C 173.388 173.388 175.078 -1.690 RESID 54 (Q): CA 52.993 52.993 54.167 -1.174 RESID 54 (Q): CB 26.360 26.360 29.257 -2.897 RESID 54 (Q): H 7.836 7.836 7.834 0.002 RESID 55 (G): N 108.967 108.967 107.384 1.583 RESID 55 (G): CA 45.087 45.087 45.020 0.067 RESID 55 (G): H 7.191 7.191 8.545 -1.354 RESID 56 (N): N 114.505 114.505 117.932 -3.427 RESID 56 (N): HA 5.520 5.520 5.264 0.256 RESID 56 (N): C 172.166 172.166 174.978 -2.812 RESID 56 (N): CA 50.462 50.462 53.901 -3.439 RESID 56 (N): CB 38.400 38.400 40.258 -1.858 RESID 56 (N): H 7.614 7.614 8.083 -0.469 RESID 57 (V): N 119.859 119.859 118.840 1.019 RESID 57 (V): HA 4.692 4.692 4.530 0.162 RESID 57 (V): C 170.667 170.667 174.524 -3.857 RESID 57 (V): CA 58.163 58.163 60.137 -1.974 RESID 57 (V): CB 33.663 33.663 35.546 -1.883 RESID 57 (V): H 8.354 8.354 7.723 0.631 RESID 58 (Y): N 128.478 128.478 119.680 8.798 RESID 58 (Y): HA 4.937 4.937 4.805 0.132 RESID 58 (Y): C 170.605 170.605 173.804 -3.199 RESID 58 (Y): CA 55.354 55.354 57.439 -2.085 RESID 58 (Y): CB 37.775 37.775 42.053 -4.278 RESID 58 (Y): H 9.275 9.275 8.675 0.600 RESID 59 (V): N 123.117 123.117 120.103 3.014 RESID 59 (V): HA 4.462 4.462 4.589 -0.127 RESID 59 (V): C 170.875 170.875 172.854 -1.979 RESID 59 (V): CA 58.527 58.527 59.832 -1.305 RESID 59 (V): CB 32.611 32.611 35.305 -2.694 RESID 59 (V): H 8.860 8.860 8.698 0.162 RESID 60 (K): N 123.266 123.266 125.862 -2.596 RESID 60 (K): HA 4.745 4.745 5.065 -0.320 RESID 60 (K): C 173.399 173.399 175.431 -2.032 RESID 60 (K): CA 52.207 52.207 54.833 -2.626 RESID 60 (K): CB 34.244 34.244 36.233 -1.989 RESID 60 (K): H 8.668 8.668 8.779 -0.111 RESID 61 (C): N 125.267 125.267 126.718 -1.451 RESID 61 (C): HA 4.740 4.740 4.921 -0.181 RESID 61 (C): CA 56.393 56.393 56.650 -0.257 RESID 61 (C): CB 27.416 27.416 27.452 -0.036 RESID 61 (C): H 9.207 9.207 9.145 0.062 RESID 62 (P): HA 4.266 4.266 4.424 -0.158 RESID 62 (P): C 171.443 171.443 176.294 -4.851 RESID 62 (P): CA 61.167 61.167 64.490 -3.323 RESID 62 (P): CB 29.450 29.450 32.451 -3.001 RESID 63 (S): N 108.558 108.558 111.811 -3.253 RESID 63 (S): HA 4.606 4.606 4.758 -0.152 RESID 63 (S): C 171.147 171.147 174.548 -3.401 RESID 63 (S): CA 53.259 53.259 56.373 -3.114 RESID 63 (S): CB 63.378 63.378 66.899 -3.521 RESID 63 (S): H 6.990 6.990 7.871 -0.881 RESID 64 (I): N 122.885 122.885 123.761 -0.876 RESID 64 (I): HA 3.462 3.462 3.861 -0.399 RESID 64 (I): C 174.204 174.204 177.401 -3.197 RESID 64 (I): CA 62.955 62.955 64.941 -1.986 RESID 64 (I): CB 35.297 35.297 37.799 -2.502 RESID 64 (I): H 8.786 8.786 8.954 -0.168 RESID 65 (A): N 120.653 120.653 123.355 -2.702 RESID 65 (A): HA 3.890 3.890 4.036 -0.146 RESID 65 (A): C 177.926 177.926 179.422 -1.496 RESID 65 (A): CA 52.772 52.772 55.428 -2.656 RESID 65 (A): CB 15.552 15.552 17.719 -2.167 RESID 65 (A): H 8.287 8.287 8.285 0.002 RESID 66 (A): N 119.802 119.802 121.399 -1.597 RESID 66 (A): HA 4.344 4.344 3.966 0.378 RESID 66 (A): C 176.063 176.063 179.260 -3.197 RESID 66 (A): CA 52.108 52.108 54.923 -2.815 RESID 66 (A): CB 16.106 16.106 18.194 -2.088 RESID 66 (A): H 7.952 7.952 8.170 -0.218 RESID 67 (A): N 121.626 121.626 122.338 -0.712 RESID 67 (A): HA 4.398 4.398 4.054 0.344 RESID 67 (A): C 175.824 175.824 179.590 -3.766 RESID 67 (A): CA 53.135 53.135 54.782 -1.647 RESID 67 (A): CB 17.020 17.020 18.437 -1.417 RESID 67 (A): H 7.332 7.332 7.359 -0.027 RESID 68 (I): N 117.793 117.793 119.928 -2.135 RESID 68 (I): HA 4.185 4.185 3.722 0.463 RESID 68 (I): C 176.163 176.163 178.180 -2.017 RESID 68 (I): CA 61.323 61.323 65.289 -3.966 RESID 68 (I): CB 36.657 36.657 37.764 -1.107 RESID 68 (I): H 8.655 8.655 8.524 0.131 RESID 69 (A): N 119.051 119.051 120.750 -1.699 RESID 69 (A): HA 3.836 3.836 3.859 -0.023 RESID 69 (A): C 177.325 177.325 179.025 -1.700 RESID 69 (A): CA 51.781 51.781 54.865 -3.084 RESID 69 (A): CB 15.767 15.767 17.944 -2.177 RESID 69 (A): H 7.377 7.377 8.027 -0.650 RESID 70 (A): N 121.378 121.378 121.692 -0.314 RESID 70 (A): HA 3.544 3.544 3.595 -0.051 RESID 70 (A): C 176.012 176.012 179.210 -3.198 RESID 70 (A): CA 52.966 52.966 54.354 -1.388 RESID 70 (A): CB 16.740 16.740 18.382 -1.642 RESID 70 (A): H 7.798 7.798 7.780 0.018 RESID 71 (V): N 119.944 119.944 118.825 1.119 RESID 71 (V): HA 2.524 2.524 2.863 -0.339 RESID 71 (V): C 175.408 175.408 177.786 -2.378 RESID 71 (V): CA 64.993 64.993 66.691 -1.698 RESID 71 (V): CB 28.184 28.184 30.655 -2.471 RESID 71 (V): H 8.662 8.662 7.816 0.846 RESID 72 (N): N 114.981 114.981 117.351 -2.370 RESID 72 (N): HA 4.244 4.244 4.298 -0.054 RESID 72 (N): C 174.490 174.490 176.317 -1.827 RESID 72 (N): CA 52.776 52.776 56.309 -3.533 RESID 72 (N): CB 35.394 35.394 38.600 -3.207 RESID 72 (N): H 8.061 8.061 8.204 -0.143 RESID 73 (A): N 120.308 120.308 121.100 -0.792 RESID 73 (A): HA 4.162 4.162 4.155 0.007 RESID 73 (A): C 176.245 176.245 179.123 -2.878 RESID 73 (A): CA 51.058 51.058 54.319 -3.261 RESID 73 (A): CB 17.457 17.457 19.214 -1.757 RESID 73 (A): H 7.230 7.230 7.252 -0.022 RESID 74 (L): N 118.156 118.156 117.595 0.561 RESID 74 (L): HA 4.021 4.021 4.200 -0.179 RESID 74 (L): C 173.863 173.863 177.784 -3.921 RESID 74 (L): CA 53.853 53.853 56.620 -2.767 RESID 74 (L): CB 41.552 41.552 42.254 -0.702 RESID 74 (L): H 7.856 7.856 7.930 -0.074 RESID 75 (H): N 117.126 117.126 118.556 -1.430 RESID 75 (H): HA 3.830 3.830 4.140 -0.310 RESID 75 (H): C 174.851 174.851 175.815 -0.964 RESID 75 (H): CA 56.621 56.621 58.050 -1.429 RESID 75 (H): CB 28.299 28.299 29.190 -0.891 RESID 75 (H): H 8.434 8.434 8.217 0.217 RESID 76 (G): N 116.761 116.761 116.029 0.732 RESID 76 (G): CA 42.221 42.221 44.417 -2.196 RESID 76 (G): H 8.418 8.418 8.640 -0.222 RESID 77 (R): N 120.430 120.430 121.840 -1.410 RESID 77 (R): HA 4.248 4.248 4.291 -0.043 RESID 77 (R): C 173.536 173.536 175.300 -1.764 RESID 77 (R): CA 53.029 53.029 55.818 -2.789 RESID 77 (R): CB 29.058 29.058 31.248 -2.190 RESID 77 (R): H 7.385 7.385 7.761 -0.376 RESID 78 (W): N 122.989 122.989 126.309 -3.320 RESID 78 (W): HA 4.941 4.941 4.897 0.044 RESID 78 (W): C 173.888 173.888 176.435 -2.547 RESID 78 (W): CA 54.234 54.234 57.135 -2.901 RESID 78 (W): CB 26.923 26.923 29.319 -2.396 RESID 78 (W): H 8.463 8.463 8.543 -0.080 RESID 79 (F): N 126.899 126.899 125.687 1.212 RESID 79 (F): HA 4.637 4.637 4.575 0.062 RESID 79 (F): C 171.696 171.696 176.590 -4.894 RESID 79 (F): CA 54.624 54.624 58.154 -3.530 RESID 79 (F): CB 39.577 39.577 41.096 -1.519 RESID 79 (F): H 9.500 9.500 8.923 0.577 RESID 80 (A): N 130.285 130.285 123.932 6.353 RESID 80 (A): HA 3.705 3.705 4.179 -0.474 RESID 80 (A): C 174.560 174.560 176.778 -2.218 RESID 80 (A): CA 49.993 49.993 52.485 -2.492 RESID 80 (A): CB 14.479 14.479 16.765 -2.286 RESID 80 (A): H 8.840 8.840 8.287 0.553 RESID 81 (G): N 102.771 102.771 109.258 -6.487 RESID 81 (G): C 171.087 171.087 173.569 -2.482 RESID 81 (G): CA 42.891 42.891 45.170 -2.279 RESID 81 (G): H 8.268 8.268 8.407 -0.139 RESID 82 (K): N 120.307 120.307 116.864 3.443 RESID 82 (K): HA 4.469 4.469 4.604 -0.135 RESID 82 (K): C 170.688 170.688 173.966 -3.278 RESID 82 (K): CA 52.029 52.029 54.635 -2.606 RESID 82 (K): CB 32.776 32.776 34.260 -1.484 RESID 82 (K): H 7.791 7.791 7.876 -0.085 RESID 83 (M): N 121.212 121.212 121.666 -0.454 RESID 83 (M): HA 3.871 3.871 4.083 -0.212 RESID 83 (M): C 173.474 173.474 175.259 -1.785 RESID 83 (M): CA 51.968 51.968 54.440 -2.471 RESID 83 (M): CB 30.275 30.275 32.870 -2.595 RESID 83 (M): H 7.953 7.953 8.538 -0.585 RESID 84 (I): N 128.512 128.512 128.469 0.043 RESID 84 (I): HA 4.230 4.230 3.968 0.262 RESID 84 (I): C 173.459 173.459 175.104 -1.645 RESID 84 (I): CA 58.832 58.832 60.502 -1.670 RESID 84 (I): CB 36.088 36.088 37.032 -0.944 RESID 84 (I): H 8.683 8.683 8.997 -0.314 RESID 85 (T): N 115.456 115.456 117.932 -2.476 RESID 85 (T): HA 4.825 4.825 3.991 0.834 RESID 85 (T): CA 56.520 56.520 59.774 -3.254 RESID 85 (T): CB 68.803 68.803 71.305 -2.502 RESID 85 (T): H 7.318 7.318 8.020 -0.702 RESID 86 (A): N 128.004 128.004 123.926 4.078 RESID 86 (A): HA 5.542 5.542 5.273 0.269 RESID 86 (A): C 173.070 173.070 175.438 -2.368 RESID 86 (A): CA 47.491 47.491 49.651 -2.160 RESID 86 (A): CB 22.241 22.241 22.268 -0.027 RESID 86 (A): H 10.712 10.712 8.175 2.537 RESID 87 (A): N 122.902 122.902 121.427 1.475 RESID 87 (A): HA 4.499 4.499 4.928 -0.429 RESID 87 (A): C 173.781 173.781 175.158 -1.377 RESID 87 (A): CA 47.989 47.989 52.169 -4.180 RESID 87 (A): CB 19.981 19.981 21.521 -1.540 RESID 87 (A): H 8.413 8.413 8.336 0.077 RESID 88 (Y): N 120.267 120.267 121.030 -0.763 RESID 88 (Y): HA 4.723 4.723 4.856 -0.133 RESID 88 (Y): C 173.615 173.615 176.218 -2.603 RESID 88 (Y): CA 57.556 57.556 58.063 -0.507 RESID 88 (Y): CB 36.474 36.474 39.873 -3.399 RESID 88 (Y): H 8.311 8.311 8.763 -0.452 RESID 89 (V): N 123.298 123.298 121.822 1.476 RESID 89 (V): HA 4.696 4.696 4.570 0.126 RESID 89 (V): CA 55.899 55.899 59.227 -3.328 RESID 89 (V): CB 33.445 33.445 33.564 -0.119 RESID 89 (V): H 8.420 8.420 8.600 -0.180 RESID 90 (P): HA 4.450 4.450 4.535 -0.085 RESID 90 (P): CA 60.310 60.310 62.882 -2.572 RESID 90 (P): CB 30.489 30.489 32.329 -1.840 RESID 91 (L): N 126.649 126.649 127.016 -0.367 RESID 91 (L): HA 3.975 3.975 4.215 -0.240 RESID 91 (L): CA 56.691 56.691 59.930 -3.239 RESID 91 (L): CB 37.139 37.139 39.868 -2.729 RESID 91 (L): H 8.997 8.997 8.835 0.162 RESID 92 (P): HA 4.211 4.211 4.416 -0.205 RESID 92 (P): C 177.175 177.175 179.125 -1.950 RESID 92 (P): CA 63.104 63.104 66.242 -3.138 RESID 92 (P): CB 27.973 27.973 31.259 -3.287 RESID 93 (T): N 112.839 112.839 114.852 -2.013 RESID 93 (T): HA 3.827 3.827 4.209 -0.382 RESID 93 (T): C 172.669 172.669 176.425 -3.756 RESID 93 (T): CA 63.096 63.096 66.224 -3.128 RESID 93 (T): CB 65.968 65.968 68.774 -2.806 RESID 93 (T): H 6.528 6.528 7.713 -1.185 RESID 94 (Y): N 125.195 125.195 124.108 1.087 RESID 94 (Y): HA 3.515 3.515 4.159 -0.644 RESID 94 (Y): C 174.953 174.953 177.176 -2.223 RESID 94 (Y): CA 60.012 60.012 60.098 -0.086 RESID 94 (Y): CB 37.588 37.588 37.931 -0.343 RESID 94 (Y): H 8.263 8.263 8.772 -0.509 RESID 95 (H): N 114.994 114.994 116.870 -1.876 RESID 95 (H): HA 4.187 4.187 4.090 0.097 RESID 95 (H): C 173.780 173.780 176.695 -2.915 RESID 95 (H): CA 53.471 53.471 59.090 -5.620 RESID 95 (H): CB 26.528 26.528 29.562 -3.034 RESID 95 (H): H 8.529 8.529 7.901 0.628 RESID 96 (N): N 116.599 116.599 115.737 0.862 RESID 96 (N): HA 4.315 4.315 4.569 -0.254 RESID 96 (N): C 175.849 175.849 175.959 -0.110 RESID 96 (N): CA 52.814 52.814 55.163 -2.349 RESID 96 (N): CB 36.453 36.453 38.697 -2.244 RESID 96 (N): H 7.343 7.343 7.745 -0.402 RESID 97 (L): N 119.316 119.316 118.179 1.137 RESID 97 (L): HA 3.406 3.406 4.212 -0.806 RESID 97 (L): CA 54.399 54.399 56.222 -1.823 RESID 97 (L): CB 39.614 39.614 44.065 -4.451 RESID 97 (L): H 7.299 7.299 7.499 -0.200 RESID 98 (F): N 113.688 113.688 116.900 -3.212 RESID 98 (F): HA 4.696 4.696 4.779 -0.083 RESID 98 (F): CA 54.399 54.399 55.060 -0.661 RESID 98 (F): CB 35.380 35.380 38.808 -3.428 RESID 98 (F): H 7.795 7.795 8.215 -0.420 RESID 99 (P): HA 4.430 4.430 4.267 0.163 RESID 99 (P): C 176.469 176.469 178.403 -1.934 RESID 99 (P): CA 63.174 63.174 65.660 -2.486 RESID 99 (P): CB 28.822 28.822 32.173 -3.351 RESID 100 (D): N 115.482 115.482 119.154 -3.672 RESID 100 (D): HA 4.306 4.306 4.340 -0.034 RESID 100 (D): C 174.886 174.886 178.471 -3.585 RESID 100 (D): CA 53.064 53.064 57.411 -4.347 RESID 100 (D): CB 36.736 36.736 39.625 -2.889 RESID 100 (D): H 8.897 8.897 8.862 0.035 RESID 101 (S): N 114.743 114.743 114.267 0.476 RESID 101 (S): HA 3.876 3.876 4.069 -0.193 RESID 101 (S): C 173.539 173.539 176.003 -2.464 RESID 101 (S): CA 58.183 58.183 60.291 -2.108 RESID 101 (S): CB 61.403 61.403 62.408 -1.005 RESID 101 (S): H 8.057 8.057 8.237 -0.180 RESID 102 (M): N 122.103 122.103 118.461 3.642 RESID 102 (M): HA 3.340 3.340 4.505 -1.165 RESID 102 (M): C 174.488 174.488 176.854 -2.366 RESID 102 (M): CA 56.606 56.606 58.180 -1.574 RESID 102 (M): CB 31.312 31.312 32.636 -1.324 RESID 102 (M): H 7.319 7.319 8.236 -0.917 RESID 103 (T): N 104.780 104.780 111.872 -7.092 RESID 103 (T): HA 4.318 4.318 4.432 -0.114 RESID 103 (T): C 171.121 171.121 174.637 -3.516 RESID 103 (T): CA 57.203 57.203 61.342 -4.139 RESID 103 (T): CB 65.753 65.753 69.742 -3.989 RESID 103 (T): H 7.216 7.216 7.821 -0.605 RESID 104 (A): N 125.795 125.795 126.956 -1.161 RESID 104 (A): HA 4.347 4.347 4.272 0.075 RESID 104 (A): C 174.370 174.370 177.392 -3.022 RESID 104 (A): CA 50.244 50.244 53.519 -3.275 RESID 104 (A): CB 16.077 16.077 19.292 -3.215 RESID 104 (A): H 6.605 6.605 7.429 -0.824 RESID 105 (T): N 111.482 111.482 116.505 -5.023 RESID 105 (T): HA 4.390 4.390 4.504 -0.114 RESID 105 (T): C 171.563 171.563 173.505 -1.942 RESID 105 (T): CA 58.977 58.977 61.228 -2.251 RESID 105 (T): CB 68.537 68.537 68.590 -0.053 RESID 105 (T): H 8.698 8.698 8.248 0.450 RESID 106 (Q): N 123.003 123.003 119.485 3.518 RESID 106 (Q): HA 4.294 4.294 4.578 -0.284 RESID 106 (Q): C 172.973 172.973 174.250 -1.277 RESID 106 (Q): CA 52.710 52.710 54.072 -1.362 RESID 106 (Q): CB 27.282 27.282 30.432 -3.150 RESID 106 (Q): H 7.944 7.944 7.901 0.043 RESID 107 (L): N 124.765 124.765 125.387 -0.622 RESID 107 (L): HA 4.328 4.328 4.464 -0.136 RESID 107 (L): C 174.110 174.110 177.322 -3.212 RESID 107 (L): CA 52.798 52.798 54.910 -2.112 RESID 107 (L): CB 37.829 37.829 42.866 -5.037 RESID 107 (L): H 8.390 8.390 8.571 -0.181 RESID 108 (L): N 122.332 122.332 123.042 -0.710 RESID 108 (L): HA 4.259 4.259 4.516 -0.257 RESID 108 (L): C 173.870 173.870 176.010 -2.140 RESID 108 (L): CA 52.092 52.092 55.043 -2.951 RESID 108 (L): CB 39.253 39.253 42.507 -3.254 RESID 108 (L): H 8.480 8.480 8.703 -0.223 RESID 109 (V): N 115.421 115.421 113.847 1.574 RESID 109 (V): HA 4.444 4.444 4.548 -0.103 RESID 109 (V): CA 55.640 55.640 58.567 -2.927 RESID 109 (V): CB 31.153 31.153 33.108 -1.955 RESID 109 (V): H 8.007 8.007 7.951 0.056 RESID 110 (P): HA 4.361 4.361 4.591 -0.230 RESID 110 (P): C 173.778 173.778 176.369 -2.591 RESID 110 (P): CA 59.737 59.737 62.641 -2.904 RESID 110 (P): CB 29.710 29.710 32.557 -2.847 RESID 111 (S): N 120.434 120.434 117.145 3.289 RESID 111 (S): HA 4.139 4.139 4.295 -0.156 RESID 111 (S): C 172.475 172.475 174.927 -2.452 RESID 111 (S): CA 57.674 57.674 60.551 -2.877 RESID 111 (S): CB 60.580 60.580 64.459 -3.879 RESID 111 (S): H 9.945 9.945 9.237 0.708 RESID 112 (R): N 121.013 121.013 119.424 1.589 RESID 112 (R): HA 4.253 4.253 4.462 -0.209 RESID 112 (R): C 172.216 172.216 173.708 -1.492 RESID 112 (R): CA 53.071 53.071 56.866 -3.795 RESID 112 (R): CB 27.963 27.963 30.674 -2.711 RESID 112 (R): H 7.861 7.861 7.846 0.015 N HA C CA CB H RESID 3 (P): ----- -0.016 -2.204 -2.543 -1.422 ----- RESID 4 (L): -3.826 -0.306 -2.517 -2.324 -1.998 0.286 RESID 5 (A): -4.206 -1.766 -2.650 -3.251 -1.548 -0.941 RESID 6 (T): -2.207 -0.328 -6.532 -3.565 -2.433 -1.158 RESID 7 (Q): -5.417 -0.175 -3.802 -2.969 -0.087 -0.284 RESID 8 (C): 0.922 0.245 -1.469 -3.675 -0.545 0.890 RESID 9 (F): -4.567 0.150 -4.301 -1.968 -2.110 1.355 RESID 10 (Q): 1.670 0.507 -0.952 -3.440 -1.138 0.579 RESID 11 (L): 8.897 0.171 -3.326 -3.107 -3.828 1.442 RESID 12 (S): 3.259 0.198 -3.349 -3.012 -1.487 0.374 RESID 13 (N): -3.288 -0.500 -1.929 -1.793 -4.556 0.679 RESID 14 (M): -4.640 0.075 -2.539 -1.508 -3.247 0.478 RESID 15 (F): -1.741 -0.410 -2.965 -2.606 -3.975 0.090 RESID 16 (N): 0.669 -0.291 ----- -3.020 -3.368 0.094 RESID 17 (P): ----- -0.385 -1.937 -2.989 -2.226 ----- RESID 18 (Q): 1.823 -0.489 -1.429 -0.808 -5.046 -0.461 RESID 19 (T): -0.658 -0.116 -1.859 -1.953 -3.011 0.002 RESID 20 (E): -0.181 0.870 -1.451 -1.606 -2.704 -0.327 RESID 21 (E): -4.249 0.035 -2.666 -2.123 -2.481 0.098 RESID 22 (E): 2.256 0.141 -3.373 -3.079 -1.870 -0.274 RESID 23 (V): 1.720 0.027 -0.844 -2.810 -0.499 0.039 RESID 24 (G): -1.112 ----- -1.581 -2.353 ----- 0.912 RESID 25 (W): -1.105 -0.142 -1.362 -1.746 -3.322 ----- RESID 26 (D): -0.701 -0.844 -2.922 -3.712 -5.193 0.102 RESID 27 (T): 2.851 -0.355 -4.349 -4.032 -3.208 -0.923 RESID 28 (E): -0.435 -0.206 -3.279 -2.966 -2.817 -0.716 RESID 29 (I): -3.181 0.019 -3.643 -4.151 -2.505 -0.506 RESID 30 (K): -1.364 -0.525 -3.573 -1.710 -2.500 -0.479 RESID 31 (D): -1.201 -0.097 -2.181 -2.708 -3.816 0.354 RESID 32 (D): 0.839 -0.183 -1.618 -2.981 -3.855 0.117 RESID 33 (V): 2.514 -0.463 -2.542 -0.289 -2.442 0.559 RESID 34 (I): -0.027 -0.319 -3.028 -2.560 -1.695 1.137 RESID 35 (E): -1.063 -0.110 -2.596 -2.748 -2.174 0.546 RESID 36 (E): -1.869 -0.141 -2.978 -3.137 -3.106 -0.207 RESID 37 (C): -2.268 -0.204 -0.331 -1.210 -2.263 0.432 RESID 38 (N): 4.032 -0.174 -2.165 -3.097 -3.675 0.320 RESID 39 (K): 1.739 -0.069 -2.409 -2.070 -2.681 -0.121 RESID 40 (H): -0.333 0.136 -4.218 -5.320 -4.120 -0.430 RESID 41 (G): 0.719 ----- -2.780 -3.034 ----- -0.880 RESID 42 (G): -2.238 ----- -3.309 -3.439 ----- -0.190 RESID 43 (V): -3.881 0.007 -4.805 -1.104 -2.761 0.312 RESID 44 (I): -6.759 -0.039 -2.352 -2.813 -2.427 -0.034 RESID 45 (H): 6.263 -0.469 -4.363 -0.740 -2.610 0.115 RESID 46 (I): 0.460 0.332 -3.468 -3.937 -2.885 -1.070 RESID 47 (Y): -2.289 -0.392 -2.238 -2.542 -1.528 -0.021 RESID 48 (V): 0.571 0.015 -3.228 -2.280 -2.518 -0.053 RESID 49 (D): -1.154 0.599 -2.427 -3.605 -4.150 0.393 RESID 50 (K): 2.723 0.084 -4.091 -0.848 -3.618 -0.473 RESID 51 (N): -6.026 0.051 -2.002 -2.287 -0.550 -0.060 RESID 52 (S): -1.749 -0.295 -1.323 -2.519 -3.899 -0.138 RESID 53 (A): 3.359 -0.531 -2.181 -1.645 -4.542 -0.055 RESID 54 (Q): -5.188 -0.251 -1.690 -1.174 -2.897 0.002 RESID 55 (G): 1.583 ----- ----- 0.067 ----- -1.354 RESID 56 (N): -3.427 0.256 -2.812 -3.439 -1.858 -0.469 RESID 57 (V): 1.019 0.162 -3.857 -1.974 -1.883 0.631 RESID 58 (Y): 8.798 0.132 -3.199 -2.085 -4.278 0.600 RESID 59 (V): 3.014 -0.127 -1.979 -1.305 -2.694 0.162 RESID 60 (K): -2.596 -0.320 -2.032 -2.626 -1.989 -0.111 RESID 61 (C): -1.451 -0.181 ----- -0.257 -0.036 0.062 RESID 62 (P): ----- -0.158 -4.851 -3.323 -3.001 ----- RESID 63 (S): -3.253 -0.152 -3.401 -3.114 -3.521 -0.881 RESID 64 (I): -0.876 -0.399 -3.197 -1.986 -2.502 -0.168 RESID 65 (A): -2.702 -0.146 -1.496 -2.656 -2.167 0.002 RESID 66 (A): -1.597 0.378 -3.197 -2.815 -2.088 -0.218 RESID 67 (A): -0.712 0.344 -3.766 -1.647 -1.417 -0.027 RESID 68 (I): -2.135 0.463 -2.017 -3.966 -1.107 0.131 RESID 69 (A): -1.699 -0.023 -1.700 -3.084 -2.177 -0.650 RESID 70 (A): -0.314 -0.051 -3.198 -1.388 -1.642 0.018 RESID 71 (V): 1.119 -0.339 -2.378 -1.698 -2.471 0.846 RESID 72 (N): -2.370 -0.054 -1.827 -3.533 -3.207 -0.143 RESID 73 (A): -0.792 0.007 -2.878 -3.261 -1.757 -0.022 RESID 74 (L): 0.561 -0.179 -3.921 -2.767 -0.702 -0.074 RESID 75 (H): -1.430 -0.310 -0.964 -1.429 -0.891 0.217 RESID 76 (G): 0.732 ----- ----- -2.196 ----- -0.222 RESID 77 (R): -1.410 -0.043 -1.764 -2.789 -2.190 -0.376 RESID 78 (W): -3.320 0.044 -2.547 -2.901 -2.396 -0.080 RESID 79 (F): 1.212 0.062 -4.894 -3.530 -1.519 0.577 RESID 80 (A): 6.353 -0.474 -2.218 -2.492 -2.286 0.553 RESID 81 (G): -6.487 ----- -2.482 -2.279 ----- -0.139 RESID 82 (K): 3.443 -0.135 -3.278 -2.606 -1.484 -0.085 RESID 83 (M): -0.454 -0.212 -1.785 -2.471 -2.595 -0.585 RESID 84 (I): 0.043 0.262 -1.645 -1.670 -0.944 -0.314 RESID 85 (T): -2.476 0.834 ----- -3.254 -2.502 -0.702 RESID 86 (A): 4.078 0.269 -2.368 -2.160 -0.027 2.537 RESID 87 (A): 1.475 -0.429 -1.377 -4.180 -1.540 0.077 RESID 88 (Y): -0.763 -0.133 -2.603 -0.507 -3.399 -0.452 RESID 89 (V): 1.476 0.126 ----- -3.328 -0.119 -0.180 RESID 90 (P): ----- -0.085 ----- -2.572 -1.840 ----- RESID 91 (L): -0.367 -0.240 ----- -3.239 -2.729 0.162 RESID 92 (P): ----- -0.205 -1.950 -3.138 -3.287 ----- RESID 93 (T): -2.013 -0.382 -3.756 -3.128 -2.806 -1.185 RESID 94 (Y): 1.087 -0.644 -2.223 -0.086 -0.343 -0.509 RESID 95 (H): -1.876 0.097 -2.915 -5.620 -3.034 0.628 RESID 96 (N): 0.862 -0.254 -0.110 -2.349 -2.244 -0.402 RESID 97 (L): 1.137 -0.806 ----- -1.823 -4.451 -0.200 RESID 98 (F): -3.212 -0.083 ----- -0.661 -3.428 -0.420 RESID 99 (P): ----- 0.163 -1.934 -2.486 -3.351 ----- RESID 100 (D): -3.672 -0.034 -3.585 -4.347 -2.889 0.035 RESID 101 (S): 0.476 -0.193 -2.464 -2.108 -1.005 -0.180 RESID 102 (M): 3.642 -1.165 -2.366 -1.574 -1.324 -0.917 RESID 103 (T): -7.092 -0.114 -3.516 -4.139 -3.989 -0.605 RESID 104 (A): -1.161 0.075 -3.022 -3.275 -3.215 -0.824 RESID 105 (T): -5.023 -0.114 -1.942 -2.251 -0.053 0.450 RESID 106 (Q): 3.518 -0.284 -1.277 -1.362 -3.150 0.043 RESID 107 (L): -0.622 -0.136 -3.212 -2.112 -5.037 -0.181 RESID 108 (L): -0.710 -0.257 -2.140 -2.951 -3.254 -0.223 RESID 109 (V): 1.574 -0.103 ----- -2.927 -1.955 0.056 RESID 110 (P): ----- -0.230 -2.591 -2.904 -2.847 ----- RESID 111 (S): 3.289 -0.156 -2.452 -2.877 -3.879 0.708 RESID 112 (R): 1.589 -0.209 -1.492 -3.795 -2.711 0.015 DATA CS_STAT_INFO N RMS: 3.016 ppm Count: 104 Average Difference: 0.440 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 105 Average Difference: 0.123 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.824 ppm Count: 99 Average Difference: 2.623 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 2.756 ppm Count: 111 Average Difference: 2.553 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 2.765 ppm Count: 105 Average Difference: 2.502 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 103 Average Difference: 0.025 +/- 0.585 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 121.649 4.070 RESID 2 (Q): HA 4.571 4.571 4.755 -0.184 RESID 2 (Q): CA 50.502 50.502 54.303 -3.801 RESID 2 (Q): CB 26.254 26.254 30.596 -4.342 RESID 2 (Q): H 8.471 8.471 7.841 0.630 RESID 3 (P): HA 4.311 4.311 4.452 -0.141 RESID 3 (P): C 173.634 173.634 175.780 -2.146 RESID 3 (P): CA 60.349 60.349 63.112 -2.763 RESID 3 (P): CB 29.678 29.678 30.887 -1.209 RESID 4 (L): N 122.253 122.253 125.352 -3.099 RESID 4 (L): HA 4.133 4.133 4.526 -0.393 RESID 4 (L): C 172.946 172.946 175.598 -2.652 RESID 4 (L): CA 51.900 51.900 54.414 -2.514 RESID 4 (L): CB 39.711 39.711 41.876 -2.165 RESID 4 (L): H 7.912 7.912 7.771 0.141 RESID 5 (A): N 122.619 122.619 127.285 -4.666 RESID 5 (A): HA 2.385 2.385 4.679 -2.294 RESID 5 (A): C 174.164 174.164 176.915 -2.751 RESID 5 (A): CA 49.205 49.205 52.491 -3.286 RESID 5 (A): CB 17.058 17.058 19.239 -2.181 RESID 5 (A): H 7.415 7.415 8.411 -0.996 RESID 6 (T): N 112.768 112.768 114.927 -2.159 RESID 6 (T): HA 4.393 4.393 4.574 -0.181 RESID 6 (T): C 168.908 168.908 175.066 -6.158 RESID 6 (T): CA 56.371 56.371 59.826 -3.455 RESID 6 (T): CB 68.874 68.874 71.067 -2.193 RESID 6 (T): H 6.601 6.601 7.960 -1.359 RESID 7 (Q): N 111.707 111.707 117.354 -5.647 RESID 7 (Q): HA 4.344 4.344 4.338 0.006 RESID 7 (Q): C 171.068 171.068 175.288 -4.220 RESID 7 (Q): CA 53.795 53.795 56.571 -2.776 RESID 7 (Q): CB 28.252 28.252 28.040 0.212 RESID 7 (Q): H 8.547 8.547 8.786 -0.239 RESID 8 (C): N 118.669 118.669 115.587 3.082 RESID 8 (C): HA 5.389 5.389 5.316 0.073 RESID 8 (C): C 171.026 171.026 173.571 -2.545 RESID 8 (C): CA 53.652 53.652 55.866 -2.214 RESID 8 (C): CB 29.416 29.416 30.886 -1.470 RESID 8 (C): H 8.558 8.558 7.644 0.914 RESID 9 (F): N 117.117 117.117 118.450 -1.333 RESID 9 (F): HA 5.369 5.369 5.575 -0.206 RESID 9 (F): C 168.313 168.313 173.151 -4.838 RESID 9 (F): CA 53.341 53.341 55.346 -2.005 RESID 9 (F): CB 39.008 39.008 41.886 -2.877 RESID 9 (F): H 9.533 9.533 8.183 1.350 RESID 10 (Q): N 118.344 118.344 116.141 2.203 RESID 10 (Q): HA 5.063 5.063 4.698 0.365 RESID 10 (Q): C 173.280 173.280 174.191 -0.911 RESID 10 (Q): CA 50.242 50.242 54.432 -4.190 RESID 10 (Q): CB 30.263 30.263 32.050 -1.787 RESID 10 (Q): H 9.299 9.299 8.997 0.302 RESID 11 (L): N 128.664 128.664 124.409 4.255 RESID 11 (L): HA 5.474 5.474 5.176 0.298 RESID 11 (L): C 173.987 173.987 177.515 -3.528 RESID 11 (L): CA 50.153 50.153 53.782 -3.629 RESID 11 (L): CB 41.779 41.779 44.207 -2.428 RESID 11 (L): H 9.679 9.679 8.104 1.575 RESID 12 (S): N 115.661 115.661 114.769 0.892 RESID 12 (S): HA 4.877 4.877 4.701 0.176 RESID 12 (S): C 170.086 170.086 172.557 -2.471 RESID 12 (S): CA 54.698 54.698 58.270 -3.572 RESID 12 (S): CB 63.054 63.054 62.998 0.056 RESID 12 (S): H 8.717 8.717 8.232 0.485 RESID 13 (N): N 114.812 114.812 117.955 -3.143 RESID 13 (N): HA 4.165 4.165 4.651 -0.486 RESID 13 (N): C 171.867 171.867 174.481 -2.614 RESID 13 (N): CA 51.269 51.269 53.699 -2.430 RESID 13 (N): CB 34.988 34.988 39.848 -4.860 RESID 13 (N): H 8.563 8.563 8.403 0.160 RESID 14 (M): N 113.100 113.100 118.494 -5.394 RESID 14 (M): HA 4.258 4.258 3.948 0.310 RESID 14 (M): C 171.935 171.935 175.152 -3.217 RESID 14 (M): CA 53.020 53.020 56.078 -3.058 RESID 14 (M): CB 29.746 29.746 33.225 -3.479 RESID 14 (M): H 8.261 8.261 7.823 0.438 RESID 15 (F): N 108.769 108.769 110.579 -1.810 RESID 15 (F): HA 4.485 4.485 4.715 -0.230 RESID 15 (F): C 170.024 170.024 173.044 -3.020 RESID 15 (F): CA 53.080 53.080 56.024 -2.944 RESID 15 (F): CB 36.300 36.300 40.306 -4.005 RESID 15 (F): H 6.804 6.804 6.668 0.136 RESID 16 (N): N 117.922 117.922 119.017 -1.095 RESID 16 (N): HA 4.932 4.932 5.194 -0.262 RESID 16 (N): CA 47.510 47.510 49.823 -2.313 RESID 16 (N): CB 36.512 36.512 40.670 -4.158 RESID 16 (N): H 8.681 8.681 8.109 0.572 RESID 17 (P): HA 4.102 4.102 4.599 -0.497 RESID 17 (P): C 174.773 174.773 176.281 -1.508 RESID 17 (P): CA 61.933 61.933 64.650 -2.717 RESID 17 (P): CB 29.557 29.557 32.058 -2.501 RESID 18 (Q): N 116.462 116.462 114.583 1.879 RESID 18 (Q): HA 4.146 4.146 4.443 -0.297 RESID 18 (Q): C 174.423 174.423 174.977 -0.554 RESID 18 (Q): CA 54.067 54.067 55.493 -1.427 RESID 18 (Q): CB 26.326 26.326 29.814 -3.488 RESID 18 (Q): H 7.934 7.934 8.067 -0.133 RESID 19 (T): N 112.362 112.362 114.353 -1.991 RESID 19 (T): HA 4.176 4.176 4.435 -0.259 RESID 19 (T): C 171.908 171.908 173.065 -1.157 RESID 19 (T): CA 59.509 59.509 61.834 -2.325 RESID 19 (T): CB 66.360 66.360 68.748 -2.388 RESID 19 (T): H 7.723 7.723 7.558 0.166 RESID 20 (E): N 120.326 120.326 121.862 -1.536 RESID 20 (E): HA 3.658 3.658 4.207 -0.549 RESID 20 (E): C 173.311 173.311 174.517 -1.206 RESID 20 (E): CA 53.164 53.164 56.474 -3.309 RESID 20 (E): CB 25.837 25.837 30.696 -4.859 RESID 20 (E): H 7.312 7.312 7.596 -0.284 RESID 21 (E): N 120.796 120.796 120.325 0.471 RESID 21 (E): HA 4.162 4.162 4.348 -0.186 RESID 21 (E): C 173.747 173.747 175.023 -1.276 RESID 21 (E): CA 53.873 53.873 57.015 -3.142 RESID 21 (E): CB 28.445 28.445 30.376 -1.931 RESID 21 (E): H 8.011 8.011 8.540 -0.529 RESID 22 (E): N 121.370 121.370 120.699 0.671 RESID 22 (E): HA 4.393 4.393 4.645 -0.252 RESID 22 (E): C 173.536 173.536 175.006 -1.470 RESID 22 (E): CA 52.982 52.982 55.255 -2.272 RESID 22 (E): CB 28.012 28.012 32.339 -4.327 RESID 22 (E): H 8.039 8.039 8.140 -0.101 RESID 23 (V): N 123.340 123.340 124.939 -1.599 RESID 23 (V): HA 3.901 3.901 4.426 -0.525 RESID 23 (V): C 175.077 175.077 175.137 -0.060 RESID 23 (V): CA 61.540 61.540 61.919 -0.379 RESID 23 (V): CB 29.361 29.361 30.841 -1.480 RESID 23 (V): H 8.447 8.447 8.580 -0.133 RESID 24 (G): N 114.476 114.476 115.240 -0.764 RESID 24 (G): C 173.717 173.717 174.677 -0.960 RESID 24 (G): CA 42.667 42.667 45.303 -2.636 RESID 24 (G): H 9.087 9.087 8.371 0.716 RESID 25 (W): N 121.382 121.382 120.974 0.408 RESID 25 (W): HA 4.214 4.214 4.527 -0.313 RESID 25 (W): C 174.056 174.056 174.870 -0.814 RESID 25 (W): CA 56.093 56.093 57.407 -1.314 RESID 25 (W): CB 25.016 25.016 28.834 -3.818 RESID 26 (D): N 118.789 118.789 118.193 0.596 RESID 26 (D): HA 3.261 3.261 4.382 -1.121 RESID 26 (D): C 174.709 174.709 176.783 -2.074 RESID 26 (D): CA 52.705 52.705 54.775 -2.070 RESID 26 (D): CB 34.503 34.503 39.209 -4.706 RESID 26 (D): H 7.939 7.939 7.838 0.101 RESID 27 (T): N 118.934 118.934 116.063 2.871 RESID 27 (T): HA 3.552 3.552 4.190 -0.638 RESID 27 (T): C 172.390 172.390 175.951 -3.561 RESID 27 (T): CA 63.307 63.307 65.255 -1.948 RESID 27 (T): CB 65.331 65.331 69.885 -4.554 RESID 27 (T): H 7.103 7.103 7.593 -0.490 RESID 28 (E): N 120.484 120.484 122.648 -2.164 RESID 28 (E): HA 3.978 3.978 4.181 -0.203 RESID 28 (E): C 175.447 175.447 178.836 -3.389 RESID 28 (E): CA 56.760 56.760 58.944 -2.184 RESID 28 (E): CB 26.418 26.418 28.712 -2.294 RESID 28 (E): H 7.473 7.473 8.445 -0.972 RESID 29 (I): N 116.961 116.961 119.458 -2.497 RESID 29 (I): HA 3.773 3.773 3.913 -0.140 RESID 29 (I): C 174.605 174.605 177.796 -3.191 RESID 29 (I): CA 61.243 61.243 64.406 -3.163 RESID 29 (I): CB 35.267 35.267 37.754 -2.487 RESID 29 (I): H 7.113 7.113 8.516 -1.403 RESID 30 (K): N 118.457 118.457 120.142 -1.685 RESID 30 (K): HA 3.430 3.430 4.105 -0.675 RESID 30 (K): C 174.886 174.886 178.284 -3.398 RESID 30 (K): CA 57.872 57.872 59.203 -1.331 RESID 30 (K): CB 29.680 29.680 32.334 -2.654 RESID 30 (K): H 7.480 7.480 7.369 0.111 RESID 31 (D): N 118.630 118.630 120.953 -2.323 RESID 31 (D): HA 4.233 4.233 4.310 -0.077 RESID 31 (D): C 175.558 175.558 178.021 -2.463 RESID 31 (D): CA 55.137 55.137 57.906 -2.768 RESID 31 (D): CB 36.829 36.829 40.620 -3.791 RESID 31 (D): H 8.334 8.334 7.927 0.407 RESID 32 (D): N 120.576 120.576 119.883 0.693 RESID 32 (D): HA 4.277 4.277 4.364 -0.087 RESID 32 (D): C 176.966 176.966 178.725 -1.759 RESID 32 (D): CA 54.829 54.829 57.971 -3.142 RESID 32 (D): CB 37.331 37.331 40.840 -3.509 RESID 32 (D): H 8.189 8.189 8.318 -0.129 RESID 33 (V): N 121.083 121.083 118.719 2.364 RESID 33 (V): HA 3.444 3.444 3.797 -0.353 RESID 33 (V): C 175.529 175.529 178.294 -2.765 RESID 33 (V): CA 64.511 64.511 65.613 -1.102 RESID 33 (V): CB 28.920 28.920 31.924 -3.004 RESID 33 (V): H 8.069 8.069 7.373 0.696 RESID 34 (I): N 122.145 122.145 120.907 1.238 RESID 34 (I): HA 3.272 3.272 3.587 -0.315 RESID 34 (I): C 174.723 174.723 177.783 -3.060 RESID 34 (I): CA 63.723 63.723 65.721 -1.998 RESID 34 (I): CB 35.949 35.949 37.395 -1.446 RESID 34 (I): H 8.887 8.887 7.910 0.977 RESID 35 (E): N 117.927 117.927 119.891 -1.964 RESID 35 (E): HA 3.830 3.830 3.940 -0.110 RESID 35 (E): C 176.747 176.747 179.402 -2.655 RESID 35 (E): CA 57.183 57.183 60.106 -2.923 RESID 35 (E): CB 26.969 26.969 29.163 -2.194 RESID 35 (E): H 8.565 8.565 8.525 0.040 RESID 36 (E): N 117.299 117.299 118.366 -1.067 RESID 36 (E): HA 4.012 4.012 4.208 -0.196 RESID 36 (E): C 176.604 176.604 178.773 -2.169 RESID 36 (E): CA 56.357 56.357 58.818 -2.461 RESID 36 (E): CB 26.612 26.612 29.367 -2.755 RESID 36 (E): H 7.523 7.523 7.959 -0.436 RESID 37 (C): N 116.308 116.308 116.715 -0.407 RESID 37 (C): HA 4.141 4.141 4.507 -0.366 RESID 37 (C): C 175.888 175.888 176.717 -0.829 RESID 37 (C): CA 61.915 61.915 61.925 -0.010 RESID 37 (C): CB 24.513 24.513 27.683 -3.171 RESID 37 (C): H 8.754 8.754 8.103 0.651 RESID 38 (N): N 121.598 121.598 119.284 2.314 RESID 38 (N): HA 4.452 4.452 4.366 0.086 RESID 38 (N): C 174.340 174.340 176.350 -2.010 RESID 38 (N): CA 52.249 52.249 55.348 -3.099 RESID 38 (N): CB 34.488 34.488 38.219 -3.731 RESID 38 (N): H 8.800 8.800 8.453 0.347 RESID 39 (K): N 119.297 119.297 116.861 2.436 RESID 39 (K): HA 4.002 4.002 4.085 -0.083 RESID 39 (K): C 174.388 174.388 177.682 -3.294 RESID 39 (K): CA 55.239 55.239 57.949 -2.710 RESID 39 (K): CB 29.477 29.477 32.333 -2.856 RESID 39 (K): H 7.427 7.427 7.513 -0.086 RESID 40 (H): N 114.421 114.421 113.437 0.984 RESID 40 (H): HA 4.896 4.896 4.914 -0.018 RESID 40 (H): C 171.895 171.895 176.131 -4.236 RESID 40 (H): CA 51.758 51.758 55.899 -4.141 RESID 40 (H): CB 28.775 28.775 31.635 -2.860 RESID 40 (H): H 7.453 7.453 7.598 -0.145 RESID 41 (G): N 106.587 106.587 104.623 1.964 RESID 41 (G): C 171.376 171.376 174.226 -2.850 RESID 41 (G): CA 42.388 42.388 45.056 -2.668 RESID 41 (G): H 7.599 7.599 7.452 0.147 RESID 42 (G): N 107.066 107.066 109.924 -2.858 RESID 42 (G): C 169.120 169.120 172.628 -3.508 RESID 42 (G): CA 41.518 41.518 45.077 -3.558 RESID 42 (G): H 7.942 7.942 7.687 0.255 RESID 43 (V): N 114.640 114.640 118.207 -3.567 RESID 43 (V): HA 4.527 4.527 4.484 0.043 RESID 43 (V): C 169.861 169.861 174.814 -4.953 RESID 43 (V): CA 58.404 58.404 60.555 -2.151 RESID 43 (V): CB 31.692 31.692 35.219 -3.527 RESID 43 (V): H 8.679 8.679 8.353 0.326 RESID 44 (I): N 115.792 115.792 122.783 -6.991 RESID 44 (I): HA 4.918 4.918 5.023 -0.105 RESID 44 (I): C 172.246 172.246 175.036 -2.790 RESID 44 (I): CA 57.770 57.770 60.718 -2.948 RESID 44 (I): CB 37.197 37.197 39.217 -2.020 RESID 44 (I): H 8.587 8.587 8.328 0.259 RESID 45 (H): N 122.684 122.684 117.275 5.409 RESID 45 (H): HA 4.426 4.426 4.742 -0.316 RESID 45 (H): C 168.452 168.452 172.849 -4.397 RESID 45 (H): CA 55.548 55.548 56.152 -0.604 RESID 45 (H): CB 31.632 31.632 34.097 -2.465 RESID 45 (H): H 7.791 7.791 7.621 0.170 RESID 46 (I): N 123.917 123.917 123.490 0.427 RESID 46 (I): HA 5.120 5.120 4.929 0.191 RESID 46 (I): C 170.171 170.171 173.351 -3.180 RESID 46 (I): CA 56.063 56.063 59.901 -3.838 RESID 46 (I): CB 39.753 39.753 42.263 -2.510 RESID 46 (I): H 7.391 7.391 8.224 -0.833 RESID 47 (Y): N 125.750 125.750 125.463 0.287 RESID 47 (Y): HA 4.370 4.370 4.788 -0.418 RESID 47 (Y): C 171.029 171.029 173.448 -2.419 RESID 47 (Y): CA 54.800 54.800 56.445 -1.645 RESID 47 (Y): CB 39.851 39.851 41.132 -1.281 RESID 47 (Y): H 9.055 9.055 9.161 -0.106 RESID 48 (V): N 129.720 129.720 128.256 1.464 RESID 48 (V): HA 3.869 3.869 3.940 -0.071 RESID 48 (V): C 170.949 170.949 175.467 -4.518 RESID 48 (V): CA 59.328 59.328 61.984 -2.656 RESID 48 (V): CB 29.022 29.022 31.347 -2.325 RESID 48 (V): H 8.290 8.290 8.412 -0.122 RESID 49 (D): N 125.287 125.287 127.760 -2.473 RESID 49 (D): HA 4.703 4.703 4.224 0.479 RESID 49 (D): C 173.851 173.851 175.625 -1.774 RESID 49 (D): CA 50.349 50.349 52.751 -2.402 RESID 49 (D): CB 38.139 38.139 42.318 -4.179 RESID 49 (D): H 8.274 8.274 7.987 0.287 RESID 50 (K): N 125.099 125.099 121.270 3.829 RESID 50 (K): HA 4.096 4.096 3.929 0.167 RESID 50 (K): C 173.120 173.120 178.031 -4.911 RESID 50 (K): CA 56.284 56.284 58.405 -2.121 RESID 50 (K): CB 29.763 29.763 32.891 -3.128 RESID 50 (K): H 8.090 8.090 8.530 -0.440 RESID 51 (N): N 114.422 114.422 119.036 -4.614 RESID 51 (N): HA 4.931 4.931 4.699 0.232 RESID 51 (N): C 172.685 172.685 175.533 -2.848 RESID 51 (N): CA 50.744 50.744 54.336 -3.591 RESID 51 (N): CB 37.036 37.036 38.216 -1.180 RESID 51 (N): H 8.272 8.272 8.545 -0.273 RESID 52 (S): N 115.013 115.013 115.903 -0.890 RESID 52 (S): HA 4.410 4.410 4.353 0.057 RESID 52 (S): C 172.628 172.628 173.970 -1.342 RESID 52 (S): CA 55.035 55.035 59.365 -4.330 RESID 52 (S): CB 61.604 61.604 63.744 -2.140 RESID 52 (S): H 7.920 7.920 7.629 0.291 RESID 53 (A): N 129.163 129.163 122.504 6.659 RESID 53 (A): HA 4.088 4.088 4.526 -0.438 RESID 53 (A): C 175.951 175.951 177.372 -1.421 RESID 53 (A): CA 51.409 51.409 52.512 -1.103 RESID 53 (A): CB 15.878 15.878 20.375 -4.497 RESID 53 (A): H 8.837 8.837 8.645 0.192 RESID 54 (Q): N 113.081 113.081 117.649 -4.568 RESID 54 (Q): HA 4.202 4.202 4.424 -0.222 RESID 54 (Q): C 173.388 173.388 175.098 -1.710 RESID 54 (Q): CA 52.993 52.993 54.779 -1.786 RESID 54 (Q): CB 26.360 26.360 30.677 -4.317 RESID 54 (Q): H 7.836 7.836 8.321 -0.485 RESID 55 (G): N 108.967 108.967 108.304 0.663 RESID 55 (G): CA 45.087 45.087 44.858 0.229 RESID 55 (G): H 7.191 7.191 8.067 -0.876 RESID 56 (N): N 114.505 114.505 118.434 -3.929 RESID 56 (N): HA 5.520 5.520 5.474 0.046 RESID 56 (N): C 172.166 172.166 174.494 -2.328 RESID 56 (N): CA 50.462 50.462 53.111 -2.649 RESID 56 (N): CB 38.400 38.400 41.019 -2.619 RESID 56 (N): H 7.614 7.614 7.851 -0.237 RESID 57 (V): N 119.859 119.859 118.193 1.666 RESID 57 (V): HA 4.692 4.692 4.526 0.166 RESID 57 (V): C 170.667 170.667 174.006 -3.339 RESID 57 (V): CA 58.163 58.163 60.549 -2.386 RESID 57 (V): CB 33.663 33.663 36.188 -2.525 RESID 57 (V): H 8.354 8.354 8.089 0.265 RESID 58 (Y): N 128.478 128.478 120.112 8.366 RESID 58 (Y): HA 4.937 4.937 5.056 -0.119 RESID 58 (Y): C 170.605 170.605 173.973 -3.368 RESID 58 (Y): CA 55.354 55.354 57.376 -2.022 RESID 58 (Y): CB 37.775 37.775 42.288 -4.513 RESID 58 (Y): H 9.275 9.275 8.763 0.512 RESID 59 (V): N 123.117 123.117 121.203 1.914 RESID 59 (V): HA 4.462 4.462 4.810 -0.348 RESID 59 (V): C 170.875 170.875 173.256 -2.381 RESID 59 (V): CA 58.527 58.527 59.822 -1.295 RESID 59 (V): CB 32.611 32.611 35.830 -3.219 RESID 59 (V): H 8.860 8.860 8.412 0.448 RESID 60 (K): N 123.266 123.266 126.368 -3.102 RESID 60 (K): HA 4.745 4.745 4.831 -0.086 RESID 60 (K): C 173.399 173.399 175.134 -1.735 RESID 60 (K): CA 52.207 52.207 54.606 -2.399 RESID 60 (K): CB 34.244 34.244 36.000 -1.756 RESID 60 (K): H 8.668 8.668 8.840 -0.172 RESID 61 (C): N 125.267 125.267 125.334 -0.067 RESID 61 (C): HA 4.740 4.740 4.942 -0.202 RESID 61 (C): CA 56.393 56.393 56.327 0.066 RESID 61 (C): CB 27.416 27.416 28.670 -1.254 RESID 61 (C): H 9.207 9.207 8.871 0.336 RESID 62 (P): HA 4.266 4.266 4.368 -0.102 RESID 62 (P): C 171.443 171.443 176.003 -4.560 RESID 62 (P): CA 61.167 61.167 64.327 -3.160 RESID 62 (P): CB 29.450 29.450 32.179 -2.729 RESID 63 (S): N 108.558 108.558 112.475 -3.917 RESID 63 (S): HA 4.606 4.606 4.584 0.022 RESID 63 (S): C 171.147 171.147 174.667 -3.520 RESID 63 (S): CA 53.259 53.259 56.601 -3.342 RESID 63 (S): CB 63.378 63.378 66.111 -2.733 RESID 63 (S): H 6.990 6.990 7.611 -0.621 RESID 64 (I): N 122.885 122.885 124.194 -1.309 RESID 64 (I): HA 3.462 3.462 3.889 -0.427 RESID 64 (I): C 174.204 174.204 177.660 -3.456 RESID 64 (I): CA 62.955 62.955 64.830 -1.875 RESID 64 (I): CB 35.297 35.297 38.110 -2.813 RESID 64 (I): H 8.786 8.786 8.547 0.239 RESID 65 (A): N 120.653 120.653 121.390 -0.737 RESID 65 (A): HA 3.890 3.890 3.937 -0.047 RESID 65 (A): C 177.926 177.926 178.918 -0.992 RESID 65 (A): CA 52.772 52.772 54.605 -1.833 RESID 65 (A): CB 15.552 15.552 17.835 -2.283 RESID 65 (A): H 8.287 8.287 8.508 -0.221 RESID 66 (A): N 119.802 119.802 120.089 -0.287 RESID 66 (A): HA 4.344 4.344 3.890 0.454 RESID 66 (A): C 176.063 176.063 178.695 -2.632 RESID 66 (A): CA 52.108 52.108 54.034 -1.926 RESID 66 (A): CB 16.106 16.106 18.632 -2.526 RESID 66 (A): H 7.952 7.952 7.398 0.554 RESID 67 (A): N 121.626 121.626 123.089 -1.463 RESID 67 (A): HA 4.398 4.398 3.845 0.553 RESID 67 (A): C 175.824 175.824 179.209 -3.385 RESID 67 (A): CA 53.135 53.135 54.690 -1.555 RESID 67 (A): CB 17.020 17.020 18.076 -1.056 RESID 67 (A): H 7.332 7.332 7.534 -0.202 RESID 68 (I): N 117.793 117.793 118.821 -1.028 RESID 68 (I): HA 4.185 4.185 3.494 0.691 RESID 68 (I): C 176.163 176.163 177.963 -1.800 RESID 68 (I): CA 61.323 61.323 64.972 -3.649 RESID 68 (I): CB 36.657 36.657 37.477 -0.820 RESID 68 (I): H 8.655 8.655 7.600 1.055 RESID 69 (A): N 119.051 119.051 120.836 -1.785 RESID 69 (A): HA 3.836 3.836 3.845 -0.009 RESID 69 (A): C 177.325 177.325 179.298 -1.973 RESID 69 (A): CA 51.781 51.781 54.924 -3.143 RESID 69 (A): CB 15.767 15.767 17.799 -2.032 RESID 69 (A): H 7.377 7.377 7.452 -0.075 RESID 70 (A): N 121.378 121.378 120.571 0.807 RESID 70 (A): HA 3.544 3.544 3.972 -0.428 RESID 70 (A): C 176.012 176.012 179.247 -3.235 RESID 70 (A): CA 52.966 52.966 54.389 -1.423 RESID 70 (A): CB 16.740 16.740 18.330 -1.590 RESID 70 (A): H 7.798 7.798 7.205 0.593 RESID 71 (V): N 119.944 119.944 119.300 0.644 RESID 71 (V): HA 2.524 2.524 3.263 -0.739 RESID 71 (V): C 175.408 175.408 177.973 -2.565 RESID 71 (V): CA 64.993 64.993 67.098 -2.105 RESID 71 (V): CB 28.184 28.184 31.468 -3.284 RESID 71 (V): H 8.662 8.662 7.996 0.666 RESID 72 (N): N 114.981 114.981 117.863 -2.882 RESID 72 (N): HA 4.244 4.244 4.426 -0.182 RESID 72 (N): C 174.490 174.490 176.958 -2.468 RESID 72 (N): CA 52.776 52.776 55.974 -3.198 RESID 72 (N): CB 35.394 35.394 37.970 -2.576 RESID 72 (N): H 8.061 8.061 8.473 -0.412 RESID 73 (A): N 120.308 120.308 121.477 -1.169 RESID 73 (A): HA 4.162 4.162 4.104 0.058 RESID 73 (A): C 176.245 176.245 178.696 -2.451 RESID 73 (A): CA 51.058 51.058 54.519 -3.461 RESID 73 (A): CB 17.457 17.457 19.200 -1.743 RESID 73 (A): H 7.230 7.230 7.744 -0.514 RESID 74 (L): N 118.156 118.156 116.190 1.966 RESID 74 (L): HA 4.021 4.021 4.385 -0.364 RESID 74 (L): C 173.863 173.863 177.552 -3.689 RESID 74 (L): CA 53.853 53.853 55.582 -1.729 RESID 74 (L): CB 41.552 41.552 43.094 -1.542 RESID 74 (L): H 7.856 7.856 7.929 -0.073 RESID 75 (H): N 117.126 117.126 119.128 -2.002 RESID 75 (H): HA 3.830 3.830 4.243 -0.413 RESID 75 (H): C 174.851 174.851 176.456 -1.605 RESID 75 (H): CA 56.621 56.621 58.437 -1.816 RESID 75 (H): CB 28.299 28.299 30.124 -1.825 RESID 75 (H): H 8.434 8.434 8.061 0.373 RESID 76 (G): N 116.761 116.761 116.498 0.263 RESID 76 (G): CA 42.221 42.221 44.914 -2.693 RESID 76 (G): H 8.418 8.418 8.828 -0.410 RESID 77 (R): N 120.430 120.430 120.568 -0.138 RESID 77 (R): HA 4.248 4.248 4.367 -0.119 RESID 77 (R): C 173.536 173.536 174.730 -1.194 RESID 77 (R): CA 53.029 53.029 56.371 -3.342 RESID 77 (R): CB 29.058 29.058 31.744 -2.686 RESID 77 (R): H 7.385 7.385 7.671 -0.286 RESID 78 (W): N 122.989 122.989 123.763 -0.774 RESID 78 (W): HA 4.941 4.941 4.950 -0.009 RESID 78 (W): C 173.888 173.888 175.838 -1.950 RESID 78 (W): CA 54.234 54.234 56.379 -2.145 RESID 78 (W): CB 26.923 26.923 30.067 -3.144 RESID 78 (W): H 8.463 8.463 8.543 -0.080 RESID 79 (F): N 126.899 126.899 124.683 2.216 RESID 79 (F): HA 4.637 4.637 4.517 0.120 RESID 79 (F): C 171.696 171.696 176.741 -5.045 RESID 79 (F): CA 54.624 54.624 58.621 -3.997 RESID 79 (F): CB 39.577 39.577 41.221 -1.643 RESID 79 (F): H 9.500 9.500 8.956 0.544 RESID 80 (A): N 130.285 130.285 124.554 5.731 RESID 80 (A): HA 3.705 3.705 4.247 -0.542 RESID 80 (A): C 174.560 174.560 176.957 -2.397 RESID 80 (A): CA 49.993 49.993 52.489 -2.496 RESID 80 (A): CB 14.479 14.479 16.832 -2.353 RESID 80 (A): H 8.840 8.840 8.389 0.451 RESID 81 (G): N 102.771 102.771 109.058 -6.287 RESID 81 (G): C 171.087 171.087 173.614 -2.527 RESID 81 (G): CA 42.891 42.891 45.002 -2.111 RESID 81 (G): H 8.268 8.268 8.462 -0.194 RESID 82 (K): N 120.307 120.307 118.093 2.214 RESID 82 (K): HA 4.469 4.469 4.664 -0.195 RESID 82 (K): C 170.688 170.688 174.232 -3.544 RESID 82 (K): CA 52.029 52.029 54.525 -2.496 RESID 82 (K): CB 32.776 32.776 34.493 -1.717 RESID 82 (K): H 7.791 7.791 7.871 -0.080 RESID 83 (M): N 121.212 121.212 120.833 0.379 RESID 83 (M): HA 3.871 3.871 4.163 -0.292 RESID 83 (M): C 173.474 173.474 175.303 -1.829 RESID 83 (M): CA 51.968 51.968 55.474 -3.506 RESID 83 (M): CB 30.275 30.275 33.224 -2.949 RESID 83 (M): H 7.953 7.953 8.414 -0.461 RESID 84 (I): N 128.512 128.512 123.415 5.097 RESID 84 (I): HA 4.230 4.230 4.244 -0.014 RESID 84 (I): C 173.459 173.459 174.861 -1.402 RESID 84 (I): CA 58.832 58.832 58.616 0.216 RESID 84 (I): CB 36.088 36.088 38.226 -2.138 RESID 84 (I): H 8.683 8.683 8.780 -0.097 RESID 85 (T): N 115.456 115.456 117.599 -2.143 RESID 85 (T): HA 4.825 4.825 4.041 0.784 RESID 85 (T): CA 56.520 56.520 59.813 -3.293 RESID 85 (T): CB 68.803 68.803 70.702 -1.899 RESID 85 (T): H 7.318 7.318 8.343 -1.025 RESID 86 (A): N 128.004 128.004 124.166 3.838 RESID 86 (A): HA 5.542 5.542 5.528 0.014 RESID 86 (A): C 173.070 173.070 175.331 -2.261 RESID 86 (A): CA 47.491 47.491 49.892 -2.401 RESID 86 (A): CB 22.241 22.241 22.662 -0.421 RESID 86 (A): H 10.712 10.712 7.941 2.771 RESID 87 (A): N 122.902 122.902 121.122 1.780 RESID 87 (A): HA 4.499 4.499 4.968 -0.469 RESID 87 (A): C 173.781 173.781 175.230 -1.449 RESID 87 (A): CA 47.989 47.989 51.108 -3.119 RESID 87 (A): CB 19.981 19.981 22.067 -2.086 RESID 87 (A): H 8.413 8.413 8.631 -0.218 RESID 88 (Y): N 120.267 120.267 121.007 -0.740 RESID 88 (Y): HA 4.723 4.723 4.779 -0.056 RESID 88 (Y): C 173.615 173.615 176.302 -2.687 RESID 88 (Y): CA 57.556 57.556 57.086 0.471 RESID 88 (Y): CB 36.474 36.474 39.201 -2.727 RESID 88 (Y): H 8.311 8.311 8.805 -0.494 RESID 89 (V): N 123.298 123.298 123.480 -0.182 RESID 89 (V): HA 4.696 4.696 4.688 0.008 RESID 89 (V): CA 55.899 55.899 59.184 -3.285 RESID 89 (V): CB 33.445 33.445 34.282 -0.837 RESID 89 (V): H 8.420 8.420 9.140 -0.720 RESID 90 (P): HA 4.450 4.450 4.679 -0.229 RESID 90 (P): CA 60.310 60.310 63.178 -2.868 RESID 90 (P): CB 30.489 30.489 32.612 -2.123 RESID 91 (L): N 126.649 126.649 126.554 0.095 RESID 91 (L): HA 3.975 3.975 4.376 -0.401 RESID 91 (L): CA 56.691 56.691 59.942 -3.251 RESID 91 (L): CB 37.139 37.139 40.649 -3.510 RESID 91 (L): H 8.997 8.997 8.887 0.110 RESID 92 (P): HA 4.211 4.211 4.388 -0.177 RESID 92 (P): C 177.175 177.175 177.550 -0.375 RESID 92 (P): CA 63.104 63.104 64.862 -1.758 RESID 92 (P): CB 27.973 27.973 31.360 -3.387 RESID 93 (T): N 112.839 112.839 113.296 -0.457 RESID 93 (T): HA 3.827 3.827 4.386 -0.559 RESID 93 (T): C 172.669 172.669 175.506 -2.837 RESID 93 (T): CA 63.096 63.096 64.771 -1.675 RESID 93 (T): CB 65.968 65.968 70.414 -4.446 RESID 93 (T): H 6.528 6.528 7.721 -1.193 RESID 94 (Y): N 125.195 125.195 124.593 0.602 RESID 94 (Y): HA 3.515 3.515 4.130 -0.615 RESID 94 (Y): C 174.953 174.953 177.315 -2.362 RESID 94 (Y): CA 60.012 60.012 62.578 -2.566 RESID 94 (Y): CB 37.588 37.588 38.870 -1.282 RESID 94 (Y): H 8.263 8.263 8.786 -0.523 RESID 95 (H): N 114.994 114.994 116.947 -1.953 RESID 95 (H): HA 4.187 4.187 4.353 -0.166 RESID 95 (H): C 173.780 173.780 176.836 -3.056 RESID 95 (H): CA 53.471 53.471 58.635 -5.164 RESID 95 (H): CB 26.528 26.528 29.248 -2.720 RESID 95 (H): H 8.529 8.529 8.722 -0.193 RESID 96 (N): N 116.599 116.599 115.523 1.076 RESID 96 (N): HA 4.315 4.315 4.086 0.229 RESID 96 (N): C 175.849 175.849 176.622 -0.773 RESID 96 (N): CA 52.814 52.814 54.889 -2.075 RESID 96 (N): CB 36.453 36.453 38.172 -1.719 RESID 96 (N): H 7.343 7.343 7.332 0.011 RESID 97 (L): N 119.316 119.316 118.628 0.688 RESID 97 (L): HA 3.406 3.406 3.744 -0.338 RESID 97 (L): CA 54.399 54.399 56.340 -1.941 RESID 97 (L): CB 39.614 39.614 41.846 -2.232 RESID 97 (L): H 7.299 7.299 7.117 0.182 RESID 98 (F): N 113.688 113.688 115.930 -2.242 RESID 98 (F): HA 4.696 4.696 4.832 -0.136 RESID 98 (F): CA 54.399 54.399 54.673 -0.274 RESID 98 (F): CB 35.380 35.380 38.390 -3.010 RESID 98 (F): H 7.795 7.795 7.874 -0.079 RESID 99 (P): HA 4.430 4.430 4.749 -0.319 RESID 99 (P): C 176.469 176.469 176.738 -0.269 RESID 99 (P): CA 63.174 63.174 63.960 -0.786 RESID 99 (P): CB 28.822 28.822 31.902 -3.080 RESID 100 (D): N 115.482 115.482 116.776 -1.294 RESID 100 (D): HA 4.306 4.306 4.713 -0.407 RESID 100 (D): C 174.886 174.886 177.853 -2.967 RESID 100 (D): CA 53.064 53.064 55.336 -2.272 RESID 100 (D): CB 36.736 36.736 41.040 -4.304 RESID 100 (D): H 8.897 8.897 8.325 0.572 RESID 101 (S): N 114.743 114.743 116.267 -1.524 RESID 101 (S): HA 3.876 3.876 4.152 -0.276 RESID 101 (S): C 173.539 173.539 176.105 -2.566 RESID 101 (S): CA 58.183 58.183 61.283 -3.100 RESID 101 (S): CB 61.403 61.403 62.531 -1.127 RESID 101 (S): H 8.057 8.057 7.661 0.396 RESID 102 (M): N 122.103 122.103 118.288 3.815 RESID 102 (M): HA 3.340 3.340 4.562 -1.222 RESID 102 (M): C 174.488 174.488 176.586 -2.098 RESID 102 (M): CA 56.606 56.606 57.474 -0.868 RESID 102 (M): CB 31.312 31.312 32.144 -0.832 RESID 102 (M): H 7.319 7.319 8.265 -0.946 RESID 103 (T): N 104.780 104.780 109.216 -4.436 RESID 103 (T): HA 4.318 4.318 4.474 -0.156 RESID 103 (T): C 171.121 171.121 174.704 -3.583 RESID 103 (T): CA 57.203 57.203 61.284 -4.081 RESID 103 (T): CB 65.753 65.753 69.978 -4.225 RESID 103 (T): H 7.216 7.216 7.914 -0.698 RESID 104 (A): N 125.795 125.795 126.053 -0.258 RESID 104 (A): HA 4.347 4.347 4.438 -0.091 RESID 104 (A): C 174.370 174.370 177.145 -2.775 RESID 104 (A): CA 50.244 50.244 52.988 -2.744 RESID 104 (A): CB 16.077 16.077 19.537 -3.460 RESID 104 (A): H 6.605 6.605 7.422 -0.817 RESID 105 (T): N 111.482 111.482 114.132 -2.650 RESID 105 (T): HA 4.390 4.390 4.375 0.015 RESID 105 (T): C 171.563 171.563 174.427 -2.864 RESID 105 (T): CA 58.977 58.977 61.717 -2.740 RESID 105 (T): CB 68.537 68.537 69.536 -0.999 RESID 105 (T): H 8.698 8.698 8.549 0.149 RESID 106 (Q): N 123.003 123.003 122.014 0.989 RESID 106 (Q): HA 4.294 4.294 4.317 -0.023 RESID 106 (Q): C 172.973 172.973 175.021 -2.048 RESID 106 (Q): CA 52.710 52.710 55.284 -2.574 RESID 106 (Q): CB 27.282 27.282 28.621 -1.339 RESID 106 (Q): H 7.944 7.944 8.198 -0.254 RESID 107 (L): N 124.765 124.765 126.585 -1.820 RESID 107 (L): HA 4.328 4.328 4.304 0.024 RESID 107 (L): C 174.110 174.110 177.136 -3.026 RESID 107 (L): CA 52.798 52.798 55.269 -2.471 RESID 107 (L): CB 37.829 37.829 41.967 -4.138 RESID 107 (L): H 8.390 8.390 8.583 -0.193 RESID 108 (L): N 122.332 122.332 126.258 -3.926 RESID 108 (L): HA 4.259 4.259 4.466 -0.207 RESID 108 (L): C 173.870 173.870 175.399 -1.529 RESID 108 (L): CA 52.092 52.092 55.201 -3.109 RESID 108 (L): CB 39.253 39.253 42.554 -3.301 RESID 108 (L): H 8.480 8.480 8.679 -0.199 RESID 109 (V): N 115.421 115.421 114.797 0.624 RESID 109 (V): HA 4.444 4.444 4.633 -0.189 RESID 109 (V): CA 55.640 55.640 57.444 -1.804 RESID 109 (V): CB 31.153 31.153 32.710 -1.557 RESID 109 (V): H 8.007 8.007 8.070 -0.063 RESID 110 (P): HA 4.361 4.361 4.660 -0.299 RESID 110 (P): C 173.778 173.778 175.714 -1.936 RESID 110 (P): CA 59.737 59.737 62.626 -2.889 RESID 110 (P): CB 29.710 29.710 33.375 -3.665 RESID 111 (S): N 120.434 120.434 114.606 5.828 RESID 111 (S): HA 4.139 4.139 4.615 -0.476 RESID 111 (S): C 172.475 172.475 174.118 -1.643 RESID 111 (S): CA 57.674 57.674 58.912 -1.238 RESID 111 (S): CB 60.580 60.580 65.755 -5.175 RESID 111 (S): H 9.945 9.945 9.391 0.554 RESID 112 (R): N 121.013 121.013 121.794 -0.781 RESID 112 (R): HA 4.253 4.253 4.436 -0.183 RESID 112 (R): C 172.216 172.216 173.509 -1.293 RESID 112 (R): CA 53.071 53.071 56.718 -3.647 RESID 112 (R): CB 27.963 27.963 31.705 -3.742 RESID 112 (R): H 7.861 7.861 8.806 -0.945 N HA C CA CB H RESID 3 (P): ----- -0.141 -2.146 -2.763 -1.209 ----- RESID 4 (L): -3.099 -0.393 -2.652 -2.514 -2.165 0.141 RESID 5 (A): -4.666 -2.294 -2.751 -3.286 -2.181 -0.996 RESID 6 (T): -2.159 -0.181 -6.158 -3.455 -2.193 -1.359 RESID 7 (Q): -5.647 0.006 -4.220 -2.776 0.212 -0.239 RESID 8 (C): 3.082 0.073 -2.545 -2.214 -1.470 0.914 RESID 9 (F): -1.333 -0.206 -4.838 -2.005 -2.877 1.350 RESID 10 (Q): 2.203 0.365 -0.911 -4.190 -1.787 0.302 RESID 11 (L): 4.255 0.298 -3.528 -3.629 -2.428 1.575 RESID 12 (S): 0.892 0.176 -2.471 -3.572 0.056 0.485 RESID 13 (N): -3.143 -0.486 -2.614 -2.430 -4.860 0.160 RESID 14 (M): -5.394 0.310 -3.217 -3.058 -3.479 0.438 RESID 15 (F): -1.810 -0.230 -3.020 -2.944 -4.005 0.136 RESID 16 (N): -1.095 -0.262 ----- -2.313 -4.158 0.572 RESID 17 (P): ----- -0.497 -1.508 -2.717 -2.501 ----- RESID 18 (Q): 1.879 -0.297 -0.554 -1.427 -3.488 -0.133 RESID 19 (T): -1.991 -0.259 -1.157 -2.325 -2.388 0.166 RESID 20 (E): -1.536 -0.549 -1.206 -3.309 -4.859 -0.284 RESID 21 (E): 0.471 -0.186 -1.276 -3.142 -1.931 -0.529 RESID 22 (E): 0.671 -0.252 -1.470 -2.272 -4.327 -0.101 RESID 23 (V): -1.599 -0.525 -0.060 -0.379 -1.480 -0.133 RESID 24 (G): -0.764 ----- -0.960 -2.636 ----- 0.716 RESID 25 (W): 0.408 -0.313 -0.814 -1.314 -3.818 ----- RESID 26 (D): 0.596 -1.121 -2.074 -2.070 -4.706 0.101 RESID 27 (T): 2.871 -0.638 -3.561 -1.948 -4.554 -0.490 RESID 28 (E): -2.164 -0.203 -3.389 -2.184 -2.294 -0.972 RESID 29 (I): -2.497 -0.140 -3.191 -3.163 -2.487 -1.403 RESID 30 (K): -1.685 -0.675 -3.398 -1.331 -2.654 0.111 RESID 31 (D): -2.323 -0.077 -2.463 -2.768 -3.791 0.407 RESID 32 (D): 0.693 -0.087 -1.759 -3.142 -3.509 -0.129 RESID 33 (V): 2.364 -0.353 -2.765 -1.102 -3.004 0.696 RESID 34 (I): 1.238 -0.315 -3.060 -1.998 -1.446 0.977 RESID 35 (E): -1.964 -0.110 -2.655 -2.923 -2.194 0.040 RESID 36 (E): -1.067 -0.196 -2.169 -2.461 -2.755 -0.436 RESID 37 (C): -0.407 -0.366 -0.829 -0.010 -3.171 0.651 RESID 38 (N): 2.314 0.086 -2.010 -3.099 -3.731 0.347 RESID 39 (K): 2.436 -0.083 -3.294 -2.710 -2.856 -0.086 RESID 40 (H): 0.984 -0.018 -4.236 -4.141 -2.860 -0.145 RESID 41 (G): 1.964 ----- -2.850 -2.668 ----- 0.147 RESID 42 (G): -2.858 ----- -3.508 -3.558 ----- 0.255 RESID 43 (V): -3.567 0.043 -4.953 -2.151 -3.527 0.326 RESID 44 (I): -6.991 -0.105 -2.790 -2.948 -2.020 0.259 RESID 45 (H): 5.409 -0.316 -4.397 -0.604 -2.465 0.170 RESID 46 (I): 0.427 0.191 -3.180 -3.838 -2.510 -0.833 RESID 47 (Y): 0.287 -0.418 -2.419 -1.645 -1.281 -0.106 RESID 48 (V): 1.464 -0.071 -4.518 -2.656 -2.325 -0.122 RESID 49 (D): -2.473 0.479 -1.774 -2.402 -4.179 0.287 RESID 50 (K): 3.829 0.167 -4.911 -2.121 -3.128 -0.440 RESID 51 (N): -4.614 0.232 -2.848 -3.591 -1.180 -0.273 RESID 52 (S): -0.890 0.057 -1.342 -4.330 -2.140 0.291 RESID 53 (A): 6.659 -0.438 -1.421 -1.103 -4.497 0.192 RESID 54 (Q): -4.568 -0.222 -1.710 -1.786 -4.317 -0.485 RESID 55 (G): 0.663 ----- ----- 0.229 ----- -0.876 RESID 56 (N): -3.929 0.046 -2.328 -2.649 -2.619 -0.237 RESID 57 (V): 1.666 0.166 -3.339 -2.386 -2.525 0.265 RESID 58 (Y): 8.366 -0.119 -3.368 -2.022 -4.513 0.512 RESID 59 (V): 1.914 -0.348 -2.381 -1.295 -3.219 0.448 RESID 60 (K): -3.102 -0.086 -1.735 -2.399 -1.756 -0.172 RESID 61 (C): -0.067 -0.202 ----- 0.066 -1.254 0.336 RESID 62 (P): ----- -0.102 -4.560 -3.160 -2.729 ----- RESID 63 (S): -3.917 0.022 -3.520 -3.342 -2.733 -0.621 RESID 64 (I): -1.309 -0.427 -3.456 -1.875 -2.813 0.239 RESID 65 (A): -0.737 -0.047 -0.992 -1.833 -2.283 -0.221 RESID 66 (A): -0.287 0.454 -2.632 -1.926 -2.526 0.554 RESID 67 (A): -1.463 0.553 -3.385 -1.555 -1.056 -0.202 RESID 68 (I): -1.028 0.691 -1.800 -3.649 -0.820 1.055 RESID 69 (A): -1.785 -0.009 -1.973 -3.143 -2.032 -0.075 RESID 70 (A): 0.807 -0.428 -3.235 -1.423 -1.590 0.593 RESID 71 (V): 0.644 -0.739 -2.565 -2.105 -3.284 0.666 RESID 72 (N): -2.882 -0.182 -2.468 -3.198 -2.576 -0.412 RESID 73 (A): -1.169 0.058 -2.451 -3.461 -1.743 -0.514 RESID 74 (L): 1.966 -0.364 -3.689 -1.729 -1.542 -0.073 RESID 75 (H): -2.002 -0.413 -1.605 -1.816 -1.825 0.373 RESID 76 (G): 0.263 ----- ----- -2.693 ----- -0.410 RESID 77 (R): -0.138 -0.119 -1.194 -3.342 -2.686 -0.286 RESID 78 (W): -0.774 -0.009 -1.950 -2.145 -3.144 -0.080 RESID 79 (F): 2.216 0.120 -5.045 -3.997 -1.643 0.544 RESID 80 (A): 5.731 -0.542 -2.397 -2.496 -2.353 0.451 RESID 81 (G): -6.287 ----- -2.527 -2.111 ----- -0.194 RESID 82 (K): 2.214 -0.195 -3.544 -2.496 -1.717 -0.080 RESID 83 (M): 0.379 -0.292 -1.829 -3.506 -2.949 -0.461 RESID 84 (I): 5.097 -0.014 -1.402 0.216 -2.138 -0.097 RESID 85 (T): -2.143 0.784 ----- -3.293 -1.899 -1.025 RESID 86 (A): 3.838 0.014 -2.261 -2.401 -0.421 2.771 RESID 87 (A): 1.780 -0.469 -1.449 -3.119 -2.086 -0.218 RESID 88 (Y): -0.740 -0.056 -2.687 0.471 -2.727 -0.494 RESID 89 (V): -0.182 0.008 ----- -3.285 -0.837 -0.720 RESID 90 (P): ----- -0.229 ----- -2.868 -2.123 ----- RESID 91 (L): 0.095 -0.401 ----- -3.251 -3.510 0.110 RESID 92 (P): ----- -0.177 -0.375 -1.758 -3.387 ----- RESID 93 (T): -0.457 -0.559 -2.837 -1.675 -4.446 -1.193 RESID 94 (Y): 0.602 -0.615 -2.362 -2.566 -1.282 -0.523 RESID 95 (H): -1.953 -0.166 -3.056 -5.164 -2.720 -0.193 RESID 96 (N): 1.076 0.229 -0.773 -2.075 -1.719 0.011 RESID 97 (L): 0.688 -0.338 ----- -1.941 -2.232 0.182 RESID 98 (F): -2.242 -0.136 ----- -0.274 -3.010 -0.079 RESID 99 (P): ----- -0.319 -0.269 -0.786 -3.080 ----- RESID 100 (D): -1.294 -0.407 -2.967 -2.272 -4.304 0.572 RESID 101 (S): -1.524 -0.276 -2.566 -3.100 -1.127 0.396 RESID 102 (M): 3.815 -1.222 -2.098 -0.868 -0.832 -0.946 RESID 103 (T): -4.436 -0.156 -3.583 -4.081 -4.225 -0.698 RESID 104 (A): -0.258 -0.091 -2.775 -2.744 -3.460 -0.817 RESID 105 (T): -2.650 0.015 -2.864 -2.740 -0.999 0.149 RESID 106 (Q): 0.989 -0.023 -2.048 -2.574 -1.339 -0.254 RESID 107 (L): -1.820 0.024 -3.026 -2.471 -4.138 -0.193 RESID 108 (L): -3.926 -0.207 -1.529 -3.109 -3.301 -0.199 RESID 109 (V): 0.624 -0.189 ----- -1.804 -1.557 -0.063 RESID 110 (P): ----- -0.299 -1.936 -2.889 -3.665 ----- RESID 111 (S): 5.828 -0.476 -1.643 -1.238 -5.175 0.554 RESID 112 (R): -0.781 -0.183 -1.293 -3.647 -3.742 -0.945 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 104 Average Difference: 0.239 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 105 Average Difference: 0.183 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 2.768 ppm Count: 99 Average Difference: 2.518 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 2.643 ppm Count: 111 Average Difference: 2.430 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 105 Average Difference: 2.635 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 103 Average Difference: -0.003 +/- 0.615 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 124.582 1.137 RESID 2 (Q): HA 4.571 4.571 4.539 0.032 RESID 2 (Q): CA 50.502 50.502 54.564 -4.062 RESID 2 (Q): CB 26.254 26.254 29.453 -3.199 RESID 2 (Q): H 8.471 8.471 8.468 0.003 RESID 3 (P): HA 4.311 4.311 4.488 -0.177 RESID 3 (P): C 173.634 173.634 175.857 -2.223 RESID 3 (P): CA 60.349 60.349 63.325 -2.976 RESID 3 (P): CB 29.678 29.678 30.642 -0.964 RESID 4 (L): N 122.253 122.253 116.444 5.809 RESID 4 (L): HA 4.133 4.133 4.568 -0.435 RESID 4 (L): C 172.946 172.946 175.259 -2.313 RESID 4 (L): CA 51.900 51.900 54.748 -2.848 RESID 4 (L): CB 39.711 39.711 41.397 -1.686 RESID 4 (L): H 7.912 7.912 7.750 0.162 RESID 5 (A): N 122.619 122.619 124.638 -2.019 RESID 5 (A): HA 2.385 2.385 4.176 -1.791 RESID 5 (A): C 174.164 174.164 176.895 -2.731 RESID 5 (A): CA 49.205 49.205 51.870 -2.665 RESID 5 (A): CB 17.058 17.058 17.408 -0.350 RESID 5 (A): H 7.415 7.415 8.023 -0.608 RESID 6 (T): N 112.768 112.768 114.206 -1.438 RESID 6 (T): HA 4.393 4.393 4.707 -0.314 RESID 6 (T): C 168.908 168.908 175.625 -6.717 RESID 6 (T): CA 56.371 56.371 59.521 -3.150 RESID 6 (T): CB 68.874 68.874 71.066 -2.192 RESID 6 (T): H 6.601 6.601 7.927 -1.326 RESID 7 (Q): N 111.707 111.707 117.752 -6.045 RESID 7 (Q): HA 4.344 4.344 4.431 -0.087 RESID 7 (Q): C 171.068 171.068 175.183 -4.115 RESID 7 (Q): CA 53.795 53.795 56.653 -2.858 RESID 7 (Q): CB 28.252 28.252 28.062 0.190 RESID 7 (Q): H 8.547 8.547 8.941 -0.394 RESID 8 (C): N 118.669 118.669 115.634 3.035 RESID 8 (C): HA 5.389 5.389 5.526 -0.137 RESID 8 (C): C 171.026 171.026 173.445 -2.419 RESID 8 (C): CA 53.652 53.652 55.709 -2.057 RESID 8 (C): CB 29.416 29.416 31.143 -1.727 RESID 8 (C): H 8.558 8.558 7.650 0.908 RESID 9 (F): N 117.117 117.117 118.486 -1.369 RESID 9 (F): HA 5.369 5.369 5.019 0.350 RESID 9 (F): C 168.313 168.313 172.952 -4.639 RESID 9 (F): CA 53.341 53.341 56.187 -2.846 RESID 9 (F): CB 39.008 39.008 41.594 -2.586 RESID 9 (F): H 9.533 9.533 8.822 0.711 RESID 10 (Q): N 118.344 118.344 119.232 -0.888 RESID 10 (Q): HA 5.063 5.063 4.899 0.164 RESID 10 (Q): C 173.280 173.280 174.689 -1.409 RESID 10 (Q): CA 50.242 50.242 53.667 -3.425 RESID 10 (Q): CB 30.263 30.263 31.613 -1.350 RESID 10 (Q): H 9.299 9.299 8.166 1.133 RESID 11 (L): N 128.664 128.664 123.359 5.305 RESID 11 (L): HA 5.474 5.474 4.964 0.510 RESID 11 (L): C 173.987 173.987 177.547 -3.560 RESID 11 (L): CA 50.153 50.153 54.045 -3.892 RESID 11 (L): CB 41.779 41.779 43.412 -1.633 RESID 11 (L): H 9.679 9.679 7.863 1.816 RESID 12 (S): N 115.661 115.661 113.039 2.622 RESID 12 (S): HA 4.877 4.877 4.768 0.109 RESID 12 (S): C 170.086 170.086 173.323 -3.237 RESID 12 (S): CA 54.698 54.698 58.257 -3.559 RESID 12 (S): CB 63.054 63.054 63.490 -0.436 RESID 12 (S): H 8.717 8.717 8.187 0.530 RESID 13 (N): N 114.812 114.812 118.057 -3.245 RESID 13 (N): HA 4.165 4.165 4.633 -0.468 RESID 13 (N): C 171.867 171.867 174.787 -2.920 RESID 13 (N): CA 51.269 51.269 53.426 -2.157 RESID 13 (N): CB 34.988 34.988 40.624 -5.636 RESID 13 (N): H 8.563 8.563 8.116 0.447 RESID 14 (M): N 113.100 113.100 118.075 -4.975 RESID 14 (M): HA 4.258 4.258 4.078 0.180 RESID 14 (M): C 171.935 171.935 175.599 -3.664 RESID 14 (M): CA 53.020 53.020 55.406 -2.386 RESID 14 (M): CB 29.746 29.746 32.637 -2.891 RESID 14 (M): H 8.261 8.261 7.920 0.341 RESID 15 (F): N 108.769 108.769 111.897 -3.128 RESID 15 (F): HA 4.485 4.485 4.634 -0.149 RESID 15 (F): C 170.024 170.024 173.300 -3.276 RESID 15 (F): CA 53.080 53.080 55.178 -2.098 RESID 15 (F): CB 36.300 36.300 39.936 -3.636 RESID 15 (F): H 6.804 6.804 6.997 -0.193 RESID 16 (N): N 117.922 117.922 116.284 1.638 RESID 16 (N): HA 4.932 4.932 5.110 -0.178 RESID 16 (N): CA 47.510 47.510 50.598 -3.088 RESID 16 (N): CB 36.512 36.512 40.140 -3.628 RESID 16 (N): H 8.681 8.681 8.526 0.155 RESID 17 (P): HA 4.102 4.102 4.757 -0.655 RESID 17 (P): C 174.773 174.773 176.956 -2.183 RESID 17 (P): CA 61.933 61.933 64.312 -2.380 RESID 17 (P): CB 29.557 29.557 32.396 -2.839 RESID 18 (Q): N 116.462 116.462 116.235 0.227 RESID 18 (Q): HA 4.146 4.146 4.462 -0.316 RESID 18 (Q): C 174.423 174.423 175.553 -1.130 RESID 18 (Q): CA 54.067 54.067 55.873 -1.806 RESID 18 (Q): CB 26.326 26.326 29.348 -3.022 RESID 18 (Q): H 7.934 7.934 8.269 -0.335 RESID 19 (T): N 112.362 112.362 115.982 -3.620 RESID 19 (T): HA 4.176 4.176 4.456 -0.280 RESID 19 (T): C 171.908 171.908 172.346 -0.438 RESID 19 (T): CA 59.509 59.509 62.335 -2.826 RESID 19 (T): CB 66.360 66.360 69.167 -2.807 RESID 19 (T): H 7.723 7.723 7.614 0.109 RESID 20 (E): N 120.326 120.326 120.139 0.187 RESID 20 (E): HA 3.658 3.658 3.629 0.029 RESID 20 (E): C 173.311 173.311 174.545 -1.234 RESID 20 (E): CA 53.164 53.164 55.769 -2.605 RESID 20 (E): CB 25.837 25.837 30.212 -4.375 RESID 20 (E): H 7.312 7.312 7.907 -0.595 RESID 21 (E): N 120.796 120.796 121.833 -1.037 RESID 21 (E): HA 4.162 4.162 4.477 -0.315 RESID 21 (E): C 173.747 173.747 175.359 -1.612 RESID 21 (E): CA 53.873 53.873 56.525 -2.652 RESID 21 (E): CB 28.445 28.445 30.427 -1.982 RESID 21 (E): H 8.011 8.011 8.301 -0.290 RESID 22 (E): N 121.370 121.370 119.788 1.582 RESID 22 (E): HA 4.393 4.393 4.651 -0.258 RESID 22 (E): C 173.536 173.536 175.296 -1.760 RESID 22 (E): CA 52.982 52.982 55.144 -2.162 RESID 22 (E): CB 28.012 28.012 32.559 -4.547 RESID 22 (E): H 8.039 8.039 8.151 -0.112 RESID 23 (V): N 123.340 123.340 123.403 -0.063 RESID 23 (V): HA 3.901 3.901 4.216 -0.315 RESID 23 (V): C 175.077 175.077 175.449 -0.372 RESID 23 (V): CA 61.540 61.540 61.536 0.004 RESID 23 (V): CB 29.361 29.361 30.969 -1.608 RESID 23 (V): H 8.447 8.447 8.538 -0.091 RESID 24 (G): N 114.476 114.476 115.292 -0.816 RESID 24 (G): C 173.717 173.717 175.712 -1.995 RESID 24 (G): CA 42.667 42.667 44.569 -1.903 RESID 24 (G): H 9.087 9.087 7.803 1.284 RESID 25 (W): N 121.382 121.382 120.904 0.478 RESID 25 (W): HA 4.214 4.214 4.339 -0.125 RESID 25 (W): C 174.056 174.056 174.990 -0.934 RESID 25 (W): CA 56.093 56.093 57.730 -1.637 RESID 25 (W): CB 25.016 25.016 28.430 -3.413 RESID 26 (D): N 118.789 118.789 118.576 0.213 RESID 26 (D): HA 3.261 3.261 4.330 -1.069 RESID 26 (D): C 174.709 174.709 177.890 -3.181 RESID 26 (D): CA 52.705 52.705 55.532 -2.827 RESID 26 (D): CB 34.503 34.503 40.098 -5.595 RESID 26 (D): H 7.939 7.939 7.907 0.032 RESID 27 (T): N 118.934 118.934 117.580 1.354 RESID 27 (T): HA 3.552 3.552 3.849 -0.297 RESID 27 (T): C 172.390 172.390 176.247 -3.857 RESID 27 (T): CA 63.307 63.307 67.818 -4.511 RESID 27 (T): CB 65.331 65.331 68.776 -3.445 RESID 27 (T): H 7.103 7.103 7.970 -0.867 RESID 28 (E): N 120.484 120.484 120.574 -0.090 RESID 28 (E): HA 3.978 3.978 4.106 -0.128 RESID 28 (E): C 175.447 175.447 178.947 -3.500 RESID 28 (E): CA 56.760 56.760 59.680 -2.920 RESID 28 (E): CB 26.418 26.418 29.342 -2.924 RESID 28 (E): H 7.473 7.473 8.394 -0.921 RESID 29 (I): N 116.961 116.961 118.486 -1.525 RESID 29 (I): HA 3.773 3.773 3.901 -0.128 RESID 29 (I): C 174.605 174.605 177.905 -3.300 RESID 29 (I): CA 61.243 61.243 64.571 -3.328 RESID 29 (I): CB 35.267 35.267 37.748 -2.481 RESID 29 (I): H 7.113 7.113 7.536 -0.423 RESID 30 (K): N 118.457 118.457 120.602 -2.145 RESID 30 (K): HA 3.430 3.430 3.938 -0.508 RESID 30 (K): C 174.886 174.886 178.191 -3.305 RESID 30 (K): CA 57.872 57.872 59.738 -1.866 RESID 30 (K): CB 29.680 29.680 32.143 -2.463 RESID 30 (K): H 7.480 7.480 7.779 -0.299 RESID 31 (D): N 118.630 118.630 120.068 -1.438 RESID 31 (D): HA 4.233 4.233 4.396 -0.164 RESID 31 (D): C 175.558 175.558 177.802 -2.244 RESID 31 (D): CA 55.137 55.137 58.057 -2.920 RESID 31 (D): CB 36.829 36.829 40.808 -3.979 RESID 31 (D): H 8.334 8.334 7.947 0.387 RESID 32 (D): N 120.576 120.576 118.509 2.067 RESID 32 (D): HA 4.277 4.277 4.651 -0.374 RESID 32 (D): C 176.966 176.966 178.685 -1.719 RESID 32 (D): CA 54.829 54.829 56.548 -1.719 RESID 32 (D): CB 37.331 37.331 40.908 -3.577 RESID 32 (D): H 8.189 8.189 8.217 -0.028 RESID 33 (V): N 121.083 121.083 120.306 0.777 RESID 33 (V): HA 3.444 3.444 3.880 -0.436 RESID 33 (V): C 175.529 175.529 177.504 -1.975 RESID 33 (V): CA 64.511 64.511 65.695 -1.184 RESID 33 (V): CB 28.920 28.920 31.820 -2.900 RESID 33 (V): H 8.069 8.069 7.335 0.734 RESID 34 (I): N 122.145 122.145 120.110 2.035 RESID 34 (I): HA 3.272 3.272 3.700 -0.428 RESID 34 (I): C 174.723 174.723 177.695 -2.972 RESID 34 (I): CA 63.723 63.723 65.307 -1.584 RESID 34 (I): CB 35.949 35.949 37.570 -1.621 RESID 34 (I): H 8.887 8.887 7.309 1.578 RESID 35 (E): N 117.927 117.927 119.817 -1.890 RESID 35 (E): HA 3.830 3.830 3.877 -0.047 RESID 35 (E): C 176.747 176.747 178.552 -1.805 RESID 35 (E): CA 57.183 57.183 60.109 -2.926 RESID 35 (E): CB 26.969 26.969 28.648 -1.679 RESID 35 (E): H 8.565 8.565 8.566 -0.001 RESID 36 (E): N 117.299 117.299 120.011 -2.712 RESID 36 (E): HA 4.012 4.012 4.128 -0.116 RESID 36 (E): C 176.604 176.604 178.827 -2.223 RESID 36 (E): CA 56.357 56.357 58.662 -2.305 RESID 36 (E): CB 26.612 26.612 29.817 -3.205 RESID 36 (E): H 7.523 7.523 8.171 -0.648 RESID 37 (C): N 116.308 116.308 118.233 -1.925 RESID 37 (C): HA 4.141 4.141 4.256 -0.115 RESID 37 (C): C 175.888 175.888 177.207 -1.319 RESID 37 (C): CA 61.915 61.915 64.519 -2.604 RESID 37 (C): CB 24.513 24.513 27.203 -2.690 RESID 37 (C): H 8.754 8.754 8.685 0.069 RESID 38 (N): N 121.598 121.598 118.337 3.261 RESID 38 (N): HA 4.452 4.452 4.564 -0.112 RESID 38 (N): C 174.340 174.340 176.707 -2.367 RESID 38 (N): CA 52.249 52.249 55.440 -3.191 RESID 38 (N): CB 34.488 34.488 38.108 -3.620 RESID 38 (N): H 8.800 8.800 8.543 0.257 RESID 39 (K): N 119.297 119.297 117.576 1.721 RESID 39 (K): HA 4.002 4.002 3.973 0.029 RESID 39 (K): C 174.388 174.388 177.567 -3.179 RESID 39 (K): CA 55.239 55.239 58.171 -2.932 RESID 39 (K): CB 29.477 29.477 32.236 -2.759 RESID 39 (K): H 7.427 7.427 7.563 -0.136 RESID 40 (H): N 114.421 114.421 115.692 -1.271 RESID 40 (H): HA 4.896 4.896 4.670 0.226 RESID 40 (H): C 171.895 171.895 176.699 -4.804 RESID 40 (H): CA 51.758 51.758 57.674 -5.916 RESID 40 (H): CB 28.775 28.775 31.352 -2.577 RESID 40 (H): H 7.453 7.453 7.590 -0.138 RESID 41 (G): N 106.587 106.587 104.344 2.243 RESID 41 (G): C 171.376 171.376 174.052 -2.676 RESID 41 (G): CA 42.388 42.388 44.942 -2.554 RESID 41 (G): H 7.599 7.599 8.407 -0.808 RESID 42 (G): N 107.066 107.066 109.456 -2.390 RESID 42 (G): C 169.120 169.120 172.520 -3.400 RESID 42 (G): CA 41.518 41.518 45.245 -3.727 RESID 42 (G): H 7.942 7.942 8.138 -0.196 RESID 43 (V): N 114.640 114.640 118.338 -3.698 RESID 43 (V): HA 4.527 4.527 4.676 -0.149 RESID 43 (V): C 169.861 169.861 174.774 -4.913 RESID 43 (V): CA 58.404 58.404 60.236 -1.832 RESID 43 (V): CB 31.692 31.692 35.222 -3.530 RESID 43 (V): H 8.679 8.679 8.143 0.536 RESID 44 (I): N 115.792 115.792 121.746 -5.954 RESID 44 (I): HA 4.918 4.918 4.941 -0.023 RESID 44 (I): C 172.246 172.246 175.184 -2.938 RESID 44 (I): CA 57.770 57.770 60.940 -3.170 RESID 44 (I): CB 37.197 37.197 40.182 -2.985 RESID 44 (I): H 8.587 8.587 8.745 -0.158 RESID 45 (H): N 122.684 122.684 117.761 4.923 RESID 45 (H): HA 4.426 4.426 4.809 -0.383 RESID 45 (H): C 168.452 168.452 172.854 -4.402 RESID 45 (H): CA 55.548 55.548 56.040 -0.492 RESID 45 (H): CB 31.632 31.632 34.575 -2.943 RESID 45 (H): H 7.791 7.791 7.748 0.043 RESID 46 (I): N 123.917 123.917 121.789 2.128 RESID 46 (I): HA 5.120 5.120 4.879 0.241 RESID 46 (I): C 170.171 170.171 173.567 -3.396 RESID 46 (I): CA 56.063 56.063 60.063 -4.000 RESID 46 (I): CB 39.753 39.753 42.392 -2.639 RESID 46 (I): H 7.391 7.391 8.077 -0.686 RESID 47 (Y): N 125.750 125.750 126.000 -0.250 RESID 47 (Y): HA 4.370 4.370 4.655 -0.285 RESID 47 (Y): C 171.029 171.029 172.621 -1.592 RESID 47 (Y): CA 54.800 54.800 57.777 -2.977 RESID 47 (Y): CB 39.851 39.851 41.562 -1.711 RESID 47 (Y): H 9.055 9.055 8.643 0.412 RESID 48 (V): N 129.720 129.720 129.359 0.361 RESID 48 (V): HA 3.869 3.869 4.134 -0.265 RESID 48 (V): C 170.949 170.949 173.716 -2.767 RESID 48 (V): CA 59.328 59.328 60.516 -1.188 RESID 48 (V): CB 29.022 29.022 33.374 -4.352 RESID 48 (V): H 8.290 8.290 8.381 -0.091 RESID 49 (D): N 125.287 125.287 127.480 -2.193 RESID 49 (D): HA 4.703 4.703 4.380 0.323 RESID 49 (D): C 173.851 173.851 175.898 -2.047 RESID 49 (D): CA 50.349 50.349 54.421 -4.072 RESID 49 (D): CB 38.139 38.139 42.449 -4.310 RESID 49 (D): H 8.274 8.274 7.832 0.442 RESID 50 (K): N 125.099 125.099 119.738 5.361 RESID 50 (K): HA 4.096 4.096 4.101 -0.005 RESID 50 (K): C 173.120 173.120 176.997 -3.877 RESID 50 (K): CA 56.284 56.284 57.131 -0.847 RESID 50 (K): CB 29.763 29.763 33.024 -3.261 RESID 50 (K): H 8.090 8.090 8.651 -0.561 RESID 51 (N): N 114.422 114.422 117.300 -2.878 RESID 51 (N): HA 4.931 4.931 4.910 0.021 RESID 51 (N): C 172.685 172.685 175.818 -3.133 RESID 51 (N): CA 50.744 50.744 53.344 -2.600 RESID 51 (N): CB 37.036 37.036 38.910 -1.874 RESID 51 (N): H 8.272 8.272 8.285 -0.013 RESID 52 (S): N 115.013 115.013 115.658 -0.645 RESID 52 (S): HA 4.410 4.410 4.430 -0.020 RESID 52 (S): C 172.628 172.628 174.984 -2.356 RESID 52 (S): CA 55.035 55.035 58.583 -3.548 RESID 52 (S): CB 61.604 61.604 64.139 -2.535 RESID 52 (S): H 7.920 7.920 7.743 0.177 RESID 53 (A): N 129.163 129.163 124.491 4.672 RESID 53 (A): HA 4.088 4.088 4.568 -0.480 RESID 53 (A): C 175.951 175.951 176.570 -0.619 RESID 53 (A): CA 51.409 51.409 52.762 -1.353 RESID 53 (A): CB 15.878 15.878 19.745 -3.867 RESID 53 (A): H 8.837 8.837 8.706 0.131 RESID 54 (Q): N 113.081 113.081 119.129 -6.048 RESID 54 (Q): HA 4.202 4.202 4.318 -0.116 RESID 54 (Q): C 173.388 173.388 174.758 -1.370 RESID 54 (Q): CA 52.993 52.993 54.735 -1.742 RESID 54 (Q): CB 26.360 26.360 29.766 -3.406 RESID 54 (Q): H 7.836 7.836 7.440 0.396 RESID 55 (G): N 108.967 108.967 108.022 0.945 RESID 55 (G): CA 45.087 45.087 44.626 0.461 RESID 55 (G): H 7.191 7.191 8.315 -1.124 RESID 56 (N): N 114.505 114.505 117.948 -3.443 RESID 56 (N): HA 5.520 5.520 4.863 0.657 RESID 56 (N): C 172.166 172.166 174.696 -2.530 RESID 56 (N): CA 50.462 50.462 53.743 -3.281 RESID 56 (N): CB 38.400 38.400 39.883 -1.483 RESID 56 (N): H 7.614 7.614 7.577 0.037 RESID 57 (V): N 119.859 119.859 119.737 0.122 RESID 57 (V): HA 4.692 4.692 4.304 0.388 RESID 57 (V): C 170.667 170.667 173.787 -3.120 RESID 57 (V): CA 58.163 58.163 60.755 -2.592 RESID 57 (V): CB 33.663 33.663 36.075 -2.412 RESID 57 (V): H 8.354 8.354 7.722 0.632 RESID 58 (Y): N 128.478 128.478 123.123 5.355 RESID 58 (Y): HA 4.937 4.937 4.704 0.233 RESID 58 (Y): C 170.605 170.605 174.475 -3.870 RESID 58 (Y): CA 55.354 55.354 57.495 -2.140 RESID 58 (Y): CB 37.775 37.775 41.159 -3.384 RESID 58 (Y): H 9.275 9.275 8.998 0.277 RESID 59 (V): N 123.117 123.117 120.969 2.148 RESID 59 (V): HA 4.462 4.462 4.695 -0.233 RESID 59 (V): C 170.875 170.875 173.755 -2.880 RESID 59 (V): CA 58.527 58.527 60.550 -2.023 RESID 59 (V): CB 32.611 32.611 35.668 -3.057 RESID 59 (V): H 8.860 8.860 8.195 0.665 RESID 60 (K): N 123.266 123.266 124.639 -1.373 RESID 60 (K): HA 4.745 4.745 5.076 -0.331 RESID 60 (K): C 173.399 173.399 174.847 -1.448 RESID 60 (K): CA 52.207 52.207 55.104 -2.897 RESID 60 (K): CB 34.244 34.244 36.255 -2.011 RESID 60 (K): H 8.668 8.668 8.674 -0.006 RESID 61 (C): N 125.267 125.267 124.751 0.516 RESID 61 (C): HA 4.740 4.740 4.970 -0.230 RESID 61 (C): CA 56.393 56.393 56.748 -0.355 RESID 61 (C): CB 27.416 27.416 29.905 -2.489 RESID 61 (C): H 9.207 9.207 8.907 0.300 RESID 62 (P): HA 4.266 4.266 4.359 -0.093 RESID 62 (P): C 171.443 171.443 175.812 -4.369 RESID 62 (P): CA 61.167 61.167 64.270 -3.103 RESID 62 (P): CB 29.450 29.450 32.237 -2.787 RESID 63 (S): N 108.558 108.558 110.622 -2.064 RESID 63 (S): HA 4.606 4.606 4.624 -0.018 RESID 63 (S): C 171.147 171.147 174.881 -3.734 RESID 63 (S): CA 53.259 53.259 56.584 -3.325 RESID 63 (S): CB 63.378 63.378 66.251 -2.873 RESID 63 (S): H 6.990 6.990 7.493 -0.503 RESID 64 (I): N 122.885 122.885 123.447 -0.562 RESID 64 (I): HA 3.462 3.462 3.768 -0.306 RESID 64 (I): C 174.204 174.204 177.912 -3.708 RESID 64 (I): CA 62.955 62.955 65.301 -2.346 RESID 64 (I): CB 35.297 35.297 37.839 -2.542 RESID 64 (I): H 8.786 8.786 8.669 0.117 RESID 65 (A): N 120.653 120.653 122.382 -1.729 RESID 65 (A): HA 3.890 3.890 4.009 -0.119 RESID 65 (A): C 177.926 177.926 179.430 -1.504 RESID 65 (A): CA 52.772 52.772 55.344 -2.572 RESID 65 (A): CB 15.552 15.552 17.667 -2.115 RESID 65 (A): H 8.287 8.287 8.346 -0.059 RESID 66 (A): N 119.802 119.802 120.162 -0.360 RESID 66 (A): HA 4.344 4.344 3.967 0.377 RESID 66 (A): C 176.063 176.063 178.954 -2.891 RESID 66 (A): CA 52.108 52.108 54.700 -2.591 RESID 66 (A): CB 16.106 16.106 18.261 -2.155 RESID 66 (A): H 7.952 7.952 8.096 -0.144 RESID 67 (A): N 121.626 121.626 122.779 -1.153 RESID 67 (A): HA 4.398 4.398 3.864 0.534 RESID 67 (A): C 175.824 175.824 179.305 -3.481 RESID 67 (A): CA 53.135 53.135 54.506 -1.371 RESID 67 (A): CB 17.020 17.020 18.294 -1.274 RESID 67 (A): H 7.332 7.332 7.449 -0.117 RESID 68 (I): N 117.793 117.793 119.581 -1.788 RESID 68 (I): HA 4.185 4.185 3.450 0.735 RESID 68 (I): C 176.163 176.163 177.931 -1.768 RESID 68 (I): CA 61.323 61.323 65.303 -3.980 RESID 68 (I): CB 36.657 36.657 37.708 -1.051 RESID 68 (I): H 8.655 8.655 8.416 0.239 RESID 69 (A): N 119.051 119.051 120.962 -1.911 RESID 69 (A): HA 3.836 3.836 3.754 0.082 RESID 69 (A): C 177.325 177.325 178.943 -1.618 RESID 69 (A): CA 51.781 51.781 54.978 -3.197 RESID 69 (A): CB 15.767 15.767 17.809 -2.042 RESID 69 (A): H 7.377 7.377 7.681 -0.304 RESID 70 (A): N 121.378 121.378 121.566 -0.188 RESID 70 (A): HA 3.544 3.544 3.617 -0.073 RESID 70 (A): C 176.012 176.012 179.254 -3.242 RESID 70 (A): CA 52.966 52.966 54.443 -1.477 RESID 70 (A): CB 16.740 16.740 18.111 -1.371 RESID 70 (A): H 7.798 7.798 7.693 0.105 RESID 71 (V): N 119.944 119.944 118.841 1.103 RESID 71 (V): HA 2.524 2.524 3.145 -0.621 RESID 71 (V): C 175.408 175.408 177.948 -2.540 RESID 71 (V): CA 64.993 64.993 66.926 -1.933 RESID 71 (V): CB 28.184 28.184 30.754 -2.570 RESID 71 (V): H 8.662 8.662 7.574 1.088 RESID 72 (N): N 114.981 114.981 116.735 -1.754 RESID 72 (N): HA 4.244 4.244 4.341 -0.097 RESID 72 (N): C 174.490 174.490 176.740 -2.250 RESID 72 (N): CA 52.776 52.776 55.777 -3.001 RESID 72 (N): CB 35.394 35.394 38.225 -2.832 RESID 72 (N): H 8.061 8.061 7.994 0.067 RESID 73 (A): N 120.308 120.308 121.627 -1.319 RESID 73 (A): HA 4.162 4.162 4.148 0.014 RESID 73 (A): C 176.245 176.245 178.795 -2.550 RESID 73 (A): CA 51.058 51.058 54.255 -3.197 RESID 73 (A): CB 17.457 17.457 19.228 -1.771 RESID 73 (A): H 7.230 7.230 7.516 -0.286 RESID 74 (L): N 118.156 118.156 116.994 1.162 RESID 74 (L): HA 4.021 4.021 4.118 -0.097 RESID 74 (L): C 173.863 173.863 177.949 -4.086 RESID 74 (L): CA 53.853 53.853 56.820 -2.967 RESID 74 (L): CB 41.552 41.552 42.450 -0.898 RESID 74 (L): H 7.856 7.856 7.583 0.273 RESID 75 (H): N 117.126 117.126 117.793 -0.667 RESID 75 (H): HA 3.830 3.830 4.166 -0.336 RESID 75 (H): C 174.851 174.851 176.362 -1.511 RESID 75 (H): CA 56.621 56.621 58.782 -2.161 RESID 75 (H): CB 28.299 28.299 29.888 -1.589 RESID 75 (H): H 8.434 8.434 8.016 0.418 RESID 76 (G): N 116.761 116.761 115.228 1.533 RESID 76 (G): CA 42.221 42.221 44.960 -2.739 RESID 76 (G): H 8.418 8.418 8.697 -0.279 RESID 77 (R): N 120.430 120.430 120.327 0.103 RESID 77 (R): HA 4.248 4.248 4.401 -0.153 RESID 77 (R): C 173.536 173.536 174.768 -1.232 RESID 77 (R): CA 53.029 53.029 55.742 -2.713 RESID 77 (R): CB 29.058 29.058 31.767 -2.709 RESID 77 (R): H 7.385 7.385 7.611 -0.226 RESID 78 (W): N 122.989 122.989 123.227 -0.238 RESID 78 (W): HA 4.941 4.941 4.999 -0.058 RESID 78 (W): C 173.888 173.888 175.907 -2.019 RESID 78 (W): CA 54.234 54.234 56.776 -2.542 RESID 78 (W): CB 26.923 26.923 29.957 -3.034 RESID 78 (W): H 8.463 8.463 8.533 -0.070 RESID 79 (F): N 126.899 126.899 123.813 3.086 RESID 79 (F): HA 4.637 4.637 4.442 0.195 RESID 79 (F): C 171.696 171.696 175.965 -4.269 RESID 79 (F): CA 54.624 54.624 58.205 -3.581 RESID 79 (F): CB 39.577 39.577 41.277 -1.700 RESID 79 (F): H 9.500 9.500 8.879 0.621 RESID 80 (A): N 130.285 130.285 124.938 5.347 RESID 80 (A): HA 3.705 3.705 4.064 -0.359 RESID 80 (A): C 174.560 174.560 177.001 -2.441 RESID 80 (A): CA 49.993 49.993 52.914 -2.921 RESID 80 (A): CB 14.479 14.479 17.284 -2.805 RESID 80 (A): H 8.840 8.840 8.314 0.526 RESID 81 (G): N 102.771 102.771 108.779 -6.008 RESID 81 (G): C 171.087 171.087 173.641 -2.554 RESID 81 (G): CA 42.891 42.891 45.051 -2.160 RESID 81 (G): H 8.268 8.268 8.577 -0.309 RESID 82 (K): N 120.307 120.307 118.855 1.452 RESID 82 (K): HA 4.469 4.469 4.629 -0.160 RESID 82 (K): C 170.688 170.688 174.244 -3.556 RESID 82 (K): CA 52.029 52.029 54.370 -2.341 RESID 82 (K): CB 32.776 32.776 34.991 -2.215 RESID 82 (K): H 7.791 7.791 7.916 -0.125 RESID 83 (M): N 121.212 121.212 122.968 -1.756 RESID 83 (M): HA 3.871 3.871 3.939 -0.068 RESID 83 (M): C 173.474 173.474 175.236 -1.762 RESID 83 (M): CA 51.968 51.968 55.542 -3.574 RESID 83 (M): CB 30.275 30.275 32.379 -2.104 RESID 83 (M): H 7.953 7.953 8.404 -0.451 RESID 84 (I): N 128.512 128.512 124.915 3.597 RESID 84 (I): HA 4.230 4.230 4.485 -0.255 RESID 84 (I): C 173.459 173.459 174.989 -1.530 RESID 84 (I): CA 58.832 58.832 58.478 0.354 RESID 84 (I): CB 36.088 36.088 38.650 -2.562 RESID 84 (I): H 8.683 8.683 8.949 -0.266 RESID 85 (T): N 115.456 115.456 115.637 -0.181 RESID 85 (T): HA 4.825 4.825 5.240 -0.415 RESID 85 (T): CA 56.520 56.520 59.681 -3.161 RESID 85 (T): CB 68.803 68.803 72.227 -3.424 RESID 85 (T): H 7.318 7.318 7.863 -0.545 RESID 86 (A): N 128.004 128.004 123.272 4.732 RESID 86 (A): HA 5.542 5.542 5.256 0.286 RESID 86 (A): C 173.070 173.070 175.425 -2.355 RESID 86 (A): CA 47.491 47.491 50.275 -2.784 RESID 86 (A): CB 22.241 22.241 22.066 0.175 RESID 86 (A): H 10.712 10.712 7.908 2.804 RESID 87 (A): N 122.902 122.902 120.803 2.099 RESID 87 (A): HA 4.499 4.499 4.485 0.014 RESID 87 (A): C 173.781 173.781 176.042 -2.261 RESID 87 (A): CA 47.989 47.989 52.491 -4.502 RESID 87 (A): CB 19.981 19.981 19.867 0.114 RESID 87 (A): H 8.413 8.413 8.203 0.210 RESID 88 (Y): N 120.267 120.267 116.115 4.152 RESID 88 (Y): HA 4.723 4.723 4.383 0.340 RESID 88 (Y): C 173.615 173.615 174.670 -1.055 RESID 88 (Y): CA 57.556 57.556 59.174 -1.618 RESID 88 (Y): CB 36.474 36.474 37.855 -1.381 RESID 88 (Y): H 8.311 8.311 7.572 0.739 RESID 89 (V): N 123.298 123.298 118.338 4.960 RESID 89 (V): HA 4.696 4.696 4.590 0.106 RESID 89 (V): CA 55.899 55.899 59.739 -3.840 RESID 89 (V): CB 33.445 33.445 35.741 -2.296 RESID 89 (V): H 8.420 8.420 8.478 -0.058 RESID 90 (P): HA 4.450 4.450 4.577 -0.127 RESID 90 (P): CA 60.310 60.310 63.256 -2.946 RESID 90 (P): CB 30.489 30.489 31.762 -1.274 RESID 91 (L): N 126.649 126.649 128.235 -1.586 RESID 91 (L): HA 3.975 3.975 4.268 -0.293 RESID 91 (L): CA 56.691 56.691 59.755 -3.064 RESID 91 (L): CB 37.139 37.139 39.957 -2.818 RESID 91 (L): H 8.997 8.997 8.807 0.190 RESID 92 (P): HA 4.211 4.211 4.408 -0.197 RESID 92 (P): C 177.175 177.175 179.020 -1.845 RESID 92 (P): CA 63.104 63.104 66.521 -3.417 RESID 92 (P): CB 27.973 27.973 31.111 -3.138 RESID 93 (T): N 112.839 112.839 116.005 -3.166 RESID 93 (T): HA 3.827 3.827 4.107 -0.280 RESID 93 (T): C 172.669 172.669 176.433 -3.764 RESID 93 (T): CA 63.096 63.096 66.964 -3.868 RESID 93 (T): CB 65.968 65.968 68.670 -2.702 RESID 93 (T): H 6.528 6.528 7.687 -1.159 RESID 94 (Y): N 125.195 125.195 123.243 1.952 RESID 94 (Y): HA 3.515 3.515 4.042 -0.527 RESID 94 (Y): C 174.953 174.953 177.711 -2.758 RESID 94 (Y): CA 60.012 60.012 62.333 -2.321 RESID 94 (Y): CB 37.588 37.588 38.495 -0.907 RESID 94 (Y): H 8.263 8.263 8.706 -0.443 RESID 95 (H): N 114.994 114.994 117.030 -2.036 RESID 95 (H): HA 4.187 4.187 4.647 -0.460 RESID 95 (H): C 173.780 173.780 177.180 -3.400 RESID 95 (H): CA 53.471 53.471 59.665 -6.194 RESID 95 (H): CB 26.528 26.528 29.621 -3.093 RESID 95 (H): H 8.529 8.529 8.171 0.358 RESID 96 (N): N 116.599 116.599 116.963 -0.364 RESID 96 (N): HA 4.315 4.315 4.463 -0.148 RESID 96 (N): C 175.849 175.849 177.038 -1.189 RESID 96 (N): CA 52.814 52.814 55.307 -2.493 RESID 96 (N): CB 36.453 36.453 38.887 -2.434 RESID 96 (N): H 7.343 7.343 8.054 -0.711 RESID 97 (L): N 119.316 119.316 118.622 0.694 RESID 97 (L): HA 3.406 3.406 3.711 -0.305 RESID 97 (L): CA 54.399 54.399 56.793 -2.394 RESID 97 (L): CB 39.614 39.614 42.054 -2.440 RESID 97 (L): H 7.299 7.299 7.425 -0.126 RESID 98 (F): N 113.688 113.688 114.402 -0.714 RESID 98 (F): HA 4.696 4.696 4.948 -0.252 RESID 98 (F): CA 54.399 54.399 54.390 0.009 RESID 98 (F): CB 35.380 35.380 38.724 -3.344 RESID 98 (F): H 7.795 7.795 7.851 -0.056 RESID 99 (P): HA 4.430 4.430 4.602 -0.172 RESID 99 (P): C 176.469 176.469 177.455 -0.986 RESID 99 (P): CA 63.174 63.174 64.116 -0.942 RESID 99 (P): CB 28.822 28.822 32.030 -3.208 RESID 100 (D): N 115.482 115.482 117.918 -2.436 RESID 100 (D): HA 4.306 4.306 4.602 -0.296 RESID 100 (D): C 174.886 174.886 177.607 -2.721 RESID 100 (D): CA 53.064 53.064 57.277 -4.213 RESID 100 (D): CB 36.736 36.736 40.913 -4.177 RESID 100 (D): H 8.897 8.897 8.585 0.312 RESID 101 (S): N 114.743 114.743 114.212 0.531 RESID 101 (S): HA 3.876 3.876 4.085 -0.209 RESID 101 (S): C 173.539 173.539 176.051 -2.512 RESID 101 (S): CA 58.183 58.183 60.842 -2.659 RESID 101 (S): CB 61.403 61.403 62.415 -1.012 RESID 101 (S): H 8.057 8.057 7.989 0.068 RESID 102 (M): N 122.103 122.103 117.909 4.194 RESID 102 (M): HA 3.340 3.340 4.752 -1.412 RESID 102 (M): C 174.488 174.488 176.808 -2.320 RESID 102 (M): CA 56.606 56.606 57.635 -1.029 RESID 102 (M): CB 31.312 31.312 32.611 -1.299 RESID 102 (M): H 7.319 7.319 7.879 -0.560 RESID 103 (T): N 104.780 104.780 110.498 -5.718 RESID 103 (T): HA 4.318 4.318 4.541 -0.223 RESID 103 (T): C 171.121 171.121 174.185 -3.064 RESID 103 (T): CA 57.203 57.203 60.737 -3.534 RESID 103 (T): CB 65.753 65.753 68.709 -2.956 RESID 103 (T): H 7.216 7.216 7.913 -0.697 RESID 104 (A): N 125.795 125.795 125.451 0.344 RESID 104 (A): HA 4.347 4.347 4.535 -0.188 RESID 104 (A): C 174.370 174.370 177.675 -3.305 RESID 104 (A): CA 50.244 50.244 52.196 -1.952 RESID 104 (A): CB 16.077 16.077 17.930 -1.853 RESID 104 (A): H 6.605 6.605 7.532 -0.927 RESID 105 (T): N 111.482 111.482 111.643 -0.161 RESID 105 (T): HA 4.390 4.390 4.176 0.214 RESID 105 (T): C 171.563 171.563 174.481 -2.918 RESID 105 (T): CA 58.977 58.977 62.540 -3.563 RESID 105 (T): CB 68.537 68.537 68.937 -0.400 RESID 105 (T): H 8.698 8.698 7.838 0.860 RESID 106 (Q): N 123.003 123.003 119.760 3.243 RESID 106 (Q): HA 4.294 4.294 4.519 -0.225 RESID 106 (Q): C 172.973 172.973 174.742 -1.769 RESID 106 (Q): CA 52.710 52.710 53.884 -1.174 RESID 106 (Q): CB 27.282 27.282 30.005 -2.723 RESID 106 (Q): H 7.944 7.944 7.626 0.318 RESID 107 (L): N 124.765 124.765 125.373 -0.608 RESID 107 (L): HA 4.328 4.328 4.517 -0.189 RESID 107 (L): C 174.110 174.110 177.235 -3.125 RESID 107 (L): CA 52.798 52.798 55.322 -2.524 RESID 107 (L): CB 37.829 37.829 42.312 -4.482 RESID 107 (L): H 8.390 8.390 8.682 -0.292 RESID 108 (L): N 122.332 122.332 121.647 0.685 RESID 108 (L): HA 4.259 4.259 4.647 -0.388 RESID 108 (L): C 173.870 173.870 175.371 -1.501 RESID 108 (L): CA 52.092 52.092 54.489 -2.397 RESID 108 (L): CB 39.253 39.253 42.877 -3.624 RESID 108 (L): H 8.480 8.480 8.624 -0.144 RESID 109 (V): N 115.421 115.421 114.267 1.154 RESID 109 (V): HA 4.444 4.444 4.601 -0.157 RESID 109 (V): CA 55.640 55.640 58.299 -2.659 RESID 109 (V): CB 31.153 31.153 33.126 -1.973 RESID 109 (V): H 8.007 8.007 8.148 -0.141 RESID 110 (P): HA 4.361 4.361 4.635 -0.274 RESID 110 (P): C 173.778 173.778 176.284 -2.506 RESID 110 (P): CA 59.737 59.737 62.348 -2.611 RESID 110 (P): CB 29.710 29.710 32.554 -2.844 RESID 111 (S): N 120.434 120.434 117.303 3.131 RESID 111 (S): HA 4.139 4.139 4.340 -0.201 RESID 111 (S): C 172.475 172.475 174.715 -2.240 RESID 111 (S): CA 57.674 57.674 59.805 -2.131 RESID 111 (S): CB 60.580 60.580 64.236 -3.656 RESID 111 (S): H 9.945 9.945 9.117 0.828 RESID 112 (R): N 121.013 121.013 120.029 0.984 RESID 112 (R): HA 4.253 4.253 4.449 -0.196 RESID 112 (R): C 172.216 172.216 173.721 -1.505 RESID 112 (R): CA 53.071 53.071 56.487 -3.416 RESID 112 (R): CB 27.963 27.963 31.401 -3.438 RESID 112 (R): H 7.861 7.861 8.730 -0.869 N HA C CA CB H RESID 3 (P): ----- -0.177 -2.223 -2.976 -0.964 ----- RESID 4 (L): 5.809 -0.435 -2.313 -2.848 -1.686 0.162 RESID 5 (A): -2.019 -1.791 -2.731 -2.665 -0.350 -0.608 RESID 6 (T): -1.438 -0.314 -6.717 -3.150 -2.192 -1.326 RESID 7 (Q): -6.045 -0.087 -4.115 -2.858 0.190 -0.394 RESID 8 (C): 3.035 -0.137 -2.419 -2.057 -1.727 0.908 RESID 9 (F): -1.369 0.350 -4.639 -2.846 -2.586 0.711 RESID 10 (Q): -0.888 0.164 -1.409 -3.425 -1.350 1.133 RESID 11 (L): 5.305 0.510 -3.560 -3.892 -1.633 1.816 RESID 12 (S): 2.622 0.109 -3.237 -3.559 -0.436 0.530 RESID 13 (N): -3.245 -0.468 -2.920 -2.157 -5.636 0.447 RESID 14 (M): -4.975 0.180 -3.664 -2.386 -2.891 0.341 RESID 15 (F): -3.128 -0.149 -3.276 -2.098 -3.636 -0.193 RESID 16 (N): 1.638 -0.178 ----- -3.088 -3.628 0.155 RESID 17 (P): ----- -0.655 -2.183 -2.380 -2.839 ----- RESID 18 (Q): 0.227 -0.316 -1.130 -1.806 -3.022 -0.335 RESID 19 (T): -3.620 -0.280 -0.438 -2.826 -2.807 0.109 RESID 20 (E): 0.187 0.029 -1.234 -2.605 -4.375 -0.595 RESID 21 (E): -1.037 -0.315 -1.612 -2.652 -1.982 -0.290 RESID 22 (E): 1.582 -0.258 -1.760 -2.162 -4.547 -0.112 RESID 23 (V): -0.063 -0.315 -0.372 0.004 -1.608 -0.091 RESID 24 (G): -0.816 ----- -1.995 -1.903 ----- 1.284 RESID 25 (W): 0.478 -0.125 -0.934 -1.637 -3.413 ----- RESID 26 (D): 0.213 -1.069 -3.181 -2.827 -5.595 0.032 RESID 27 (T): 1.354 -0.297 -3.857 -4.511 -3.445 -0.867 RESID 28 (E): -0.090 -0.128 -3.500 -2.920 -2.924 -0.921 RESID 29 (I): -1.525 -0.128 -3.300 -3.328 -2.481 -0.423 RESID 30 (K): -2.145 -0.508 -3.305 -1.866 -2.463 -0.299 RESID 31 (D): -1.438 -0.164 -2.244 -2.920 -3.979 0.387 RESID 32 (D): 2.067 -0.374 -1.719 -1.719 -3.577 -0.028 RESID 33 (V): 0.777 -0.436 -1.975 -1.184 -2.900 0.734 RESID 34 (I): 2.035 -0.428 -2.972 -1.584 -1.621 1.578 RESID 35 (E): -1.890 -0.047 -1.805 -2.926 -1.679 -0.001 RESID 36 (E): -2.712 -0.116 -2.223 -2.305 -3.205 -0.648 RESID 37 (C): -1.925 -0.115 -1.319 -2.604 -2.690 0.069 RESID 38 (N): 3.261 -0.112 -2.367 -3.191 -3.620 0.257 RESID 39 (K): 1.721 0.029 -3.179 -2.932 -2.759 -0.136 RESID 40 (H): -1.271 0.226 -4.804 -5.916 -2.577 -0.138 RESID 41 (G): 2.243 ----- -2.676 -2.554 ----- -0.808 RESID 42 (G): -2.390 ----- -3.400 -3.727 ----- -0.196 RESID 43 (V): -3.698 -0.149 -4.913 -1.832 -3.530 0.536 RESID 44 (I): -5.954 -0.023 -2.938 -3.170 -2.985 -0.158 RESID 45 (H): 4.923 -0.383 -4.402 -0.492 -2.943 0.043 RESID 46 (I): 2.128 0.241 -3.396 -4.000 -2.639 -0.686 RESID 47 (Y): -0.250 -0.285 -1.592 -2.977 -1.711 0.412 RESID 48 (V): 0.361 -0.265 -2.767 -1.188 -4.352 -0.091 RESID 49 (D): -2.193 0.323 -2.047 -4.072 -4.310 0.442 RESID 50 (K): 5.361 -0.005 -3.877 -0.847 -3.261 -0.561 RESID 51 (N): -2.878 0.021 -3.133 -2.600 -1.874 -0.013 RESID 52 (S): -0.645 -0.020 -2.356 -3.548 -2.535 0.177 RESID 53 (A): 4.672 -0.480 -0.619 -1.353 -3.867 0.131 RESID 54 (Q): -6.048 -0.116 -1.370 -1.742 -3.406 0.396 RESID 55 (G): 0.945 ----- ----- 0.461 ----- -1.124 RESID 56 (N): -3.443 0.657 -2.530 -3.281 -1.483 0.037 RESID 57 (V): 0.122 0.388 -3.120 -2.592 -2.412 0.632 RESID 58 (Y): 5.355 0.233 -3.870 -2.140 -3.384 0.277 RESID 59 (V): 2.148 -0.233 -2.880 -2.023 -3.057 0.665 RESID 60 (K): -1.373 -0.331 -1.448 -2.897 -2.011 -0.006 RESID 61 (C): 0.516 -0.230 ----- -0.355 -2.489 0.300 RESID 62 (P): ----- -0.093 -4.369 -3.103 -2.787 ----- RESID 63 (S): -2.064 -0.018 -3.734 -3.325 -2.873 -0.503 RESID 64 (I): -0.562 -0.306 -3.708 -2.346 -2.542 0.117 RESID 65 (A): -1.729 -0.119 -1.504 -2.572 -2.115 -0.059 RESID 66 (A): -0.360 0.377 -2.891 -2.591 -2.155 -0.144 RESID 67 (A): -1.153 0.534 -3.481 -1.371 -1.274 -0.117 RESID 68 (I): -1.788 0.735 -1.768 -3.980 -1.051 0.239 RESID 69 (A): -1.911 0.082 -1.618 -3.197 -2.042 -0.304 RESID 70 (A): -0.188 -0.073 -3.242 -1.477 -1.371 0.105 RESID 71 (V): 1.103 -0.621 -2.540 -1.933 -2.570 1.088 RESID 72 (N): -1.754 -0.097 -2.250 -3.001 -2.832 0.067 RESID 73 (A): -1.319 0.014 -2.550 -3.197 -1.771 -0.286 RESID 74 (L): 1.162 -0.097 -4.086 -2.967 -0.898 0.273 RESID 75 (H): -0.667 -0.336 -1.511 -2.161 -1.589 0.418 RESID 76 (G): 1.533 ----- ----- -2.739 ----- -0.279 RESID 77 (R): 0.103 -0.153 -1.232 -2.713 -2.709 -0.226 RESID 78 (W): -0.238 -0.058 -2.019 -2.542 -3.034 -0.070 RESID 79 (F): 3.086 0.195 -4.269 -3.581 -1.700 0.621 RESID 80 (A): 5.347 -0.359 -2.441 -2.921 -2.805 0.526 RESID 81 (G): -6.008 ----- -2.554 -2.160 ----- -0.309 RESID 82 (K): 1.452 -0.160 -3.556 -2.341 -2.215 -0.125 RESID 83 (M): -1.756 -0.068 -1.762 -3.574 -2.104 -0.451 RESID 84 (I): 3.597 -0.255 -1.530 0.354 -2.562 -0.266 RESID 85 (T): -0.181 -0.415 ----- -3.161 -3.424 -0.545 RESID 86 (A): 4.732 0.286 -2.355 -2.784 0.175 2.804 RESID 87 (A): 2.099 0.014 -2.261 -4.502 0.114 0.210 RESID 88 (Y): 4.152 0.340 -1.055 -1.618 -1.381 0.739 RESID 89 (V): 4.960 0.106 ----- -3.840 -2.296 -0.058 RESID 90 (P): ----- -0.127 ----- -2.946 -1.274 ----- RESID 91 (L): -1.586 -0.293 ----- -3.064 -2.818 0.190 RESID 92 (P): ----- -0.197 -1.845 -3.417 -3.138 ----- RESID 93 (T): -3.166 -0.280 -3.764 -3.868 -2.702 -1.159 RESID 94 (Y): 1.952 -0.527 -2.758 -2.321 -0.907 -0.443 RESID 95 (H): -2.036 -0.460 -3.400 -6.194 -3.093 0.358 RESID 96 (N): -0.364 -0.148 -1.189 -2.493 -2.434 -0.711 RESID 97 (L): 0.694 -0.305 ----- -2.394 -2.440 -0.126 RESID 98 (F): -0.714 -0.252 ----- 0.009 -3.344 -0.056 RESID 99 (P): ----- -0.172 -0.986 -0.942 -3.208 ----- RESID 100 (D): -2.436 -0.296 -2.721 -4.213 -4.177 0.312 RESID 101 (S): 0.531 -0.209 -2.512 -2.659 -1.012 0.068 RESID 102 (M): 4.194 -1.412 -2.320 -1.029 -1.299 -0.560 RESID 103 (T): -5.718 -0.223 -3.064 -3.534 -2.956 -0.697 RESID 104 (A): 0.344 -0.188 -3.305 -1.952 -1.853 -0.927 RESID 105 (T): -0.161 0.214 -2.918 -3.563 -0.400 0.860 RESID 106 (Q): 3.243 -0.225 -1.769 -1.174 -2.723 0.318 RESID 107 (L): -0.608 -0.189 -3.125 -2.524 -4.482 -0.292 RESID 108 (L): 0.685 -0.388 -1.501 -2.397 -3.624 -0.144 RESID 109 (V): 1.154 -0.157 ----- -2.659 -1.973 -0.141 RESID 110 (P): ----- -0.274 -2.506 -2.611 -2.844 ----- RESID 111 (S): 3.131 -0.201 -2.240 -2.131 -3.656 0.828 RESID 112 (R): 0.984 -0.196 -1.505 -3.416 -3.438 -0.869 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 104 Average Difference: -0.033 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 105 Average Difference: 0.152 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 2.821 ppm Count: 99 Average Difference: 2.603 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 2.818 ppm Count: 111 Average Difference: 2.599 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 2.764 ppm Count: 105 Average Difference: 2.530 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 103 Average Difference: -0.038 +/- 0.622 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 122.584 3.135 RESID 2 (Q): HA 4.571 4.571 4.709 -0.138 RESID 2 (Q): CA 50.502 50.502 53.913 -3.411 RESID 2 (Q): CB 26.254 26.254 28.482 -2.228 RESID 2 (Q): H 8.471 8.471 8.005 0.466 RESID 3 (P): HA 4.311 4.311 4.371 -0.060 RESID 3 (P): C 173.634 173.634 175.728 -2.094 RESID 3 (P): CA 60.349 60.349 63.092 -2.743 RESID 3 (P): CB 29.678 29.678 31.049 -1.371 RESID 4 (L): N 122.253 122.253 126.432 -4.179 RESID 4 (L): HA 4.133 4.133 4.455 -0.322 RESID 4 (L): C 172.946 172.946 175.383 -2.437 RESID 4 (L): CA 51.900 51.900 54.334 -2.434 RESID 4 (L): CB 39.711 39.711 42.082 -2.371 RESID 4 (L): H 7.912 7.912 7.694 0.218 RESID 5 (A): N 122.619 122.619 126.561 -3.942 RESID 5 (A): HA 2.385 2.385 4.030 -1.645 RESID 5 (A): C 174.164 174.164 176.835 -2.671 RESID 5 (A): CA 49.205 49.205 52.159 -2.954 RESID 5 (A): CB 17.058 17.058 18.422 -1.365 RESID 5 (A): H 7.415 7.415 8.399 -0.984 RESID 6 (T): N 112.768 112.768 114.602 -1.834 RESID 6 (T): HA 4.393 4.393 4.642 -0.249 RESID 6 (T): C 168.908 168.908 174.540 -5.632 RESID 6 (T): CA 56.371 56.371 60.123 -3.752 RESID 6 (T): CB 68.874 68.874 71.803 -2.929 RESID 6 (T): H 6.601 6.601 7.876 -1.275 RESID 7 (Q): N 111.707 111.707 118.424 -6.717 RESID 7 (Q): HA 4.344 4.344 4.646 -0.302 RESID 7 (Q): C 171.068 171.068 174.704 -3.636 RESID 7 (Q): CA 53.795 53.795 55.318 -1.523 RESID 7 (Q): CB 28.252 28.252 28.105 0.147 RESID 7 (Q): H 8.547 8.547 8.819 -0.272 RESID 8 (C): N 118.669 118.669 117.745 0.924 RESID 8 (C): HA 5.389 5.389 4.867 0.522 RESID 8 (C): C 171.026 171.026 173.414 -2.388 RESID 8 (C): CA 53.652 53.652 57.581 -3.929 RESID 8 (C): CB 29.416 29.416 30.765 -1.349 RESID 8 (C): H 8.558 8.558 7.621 0.937 RESID 9 (F): N 117.117 117.117 119.895 -2.778 RESID 9 (F): HA 5.369 5.369 5.257 0.112 RESID 9 (F): C 168.313 168.313 172.835 -4.522 RESID 9 (F): CA 53.341 53.341 55.223 -1.882 RESID 9 (F): CB 39.008 39.008 41.427 -2.419 RESID 9 (F): H 9.533 9.533 8.193 1.340 RESID 10 (Q): N 118.344 118.344 115.462 2.882 RESID 10 (Q): HA 5.063 5.063 5.109 -0.046 RESID 10 (Q): C 173.280 173.280 174.014 -0.734 RESID 10 (Q): CA 50.242 50.242 54.306 -4.064 RESID 10 (Q): CB 30.263 30.263 32.833 -2.570 RESID 10 (Q): H 9.299 9.299 9.130 0.169 RESID 11 (L): N 128.664 128.664 121.600 7.064 RESID 11 (L): HA 5.474 5.474 5.086 0.388 RESID 11 (L): C 173.987 173.987 177.258 -3.271 RESID 11 (L): CA 50.153 50.153 53.451 -3.298 RESID 11 (L): CB 41.779 41.779 45.118 -3.339 RESID 11 (L): H 9.679 9.679 8.583 1.096 RESID 12 (S): N 115.661 115.661 115.821 -0.160 RESID 12 (S): HA 4.877 4.877 4.660 0.217 RESID 12 (S): C 170.086 170.086 172.500 -2.414 RESID 12 (S): CA 54.698 54.698 57.904 -3.206 RESID 12 (S): CB 63.054 63.054 63.082 -0.028 RESID 12 (S): H 8.717 8.717 8.144 0.573 RESID 13 (N): N 114.812 114.812 118.923 -4.111 RESID 13 (N): HA 4.165 4.165 4.579 -0.414 RESID 13 (N): C 171.867 171.867 173.323 -1.456 RESID 13 (N): CA 51.269 51.269 53.880 -2.611 RESID 13 (N): CB 34.988 34.988 39.322 -4.334 RESID 13 (N): H 8.563 8.563 8.058 0.505 RESID 14 (M): N 113.100 113.100 117.428 -4.328 RESID 14 (M): HA 4.258 4.258 4.259 -0.001 RESID 14 (M): C 171.935 171.935 173.818 -1.883 RESID 14 (M): CA 53.020 53.020 53.647 -0.627 RESID 14 (M): CB 29.746 29.746 34.385 -4.639 RESID 14 (M): H 8.261 8.261 7.617 0.644 RESID 15 (F): N 108.769 108.769 112.119 -3.350 RESID 15 (F): HA 4.485 4.485 4.855 -0.370 RESID 15 (F): C 170.024 170.024 172.917 -2.893 RESID 15 (F): CA 53.080 53.080 56.241 -3.161 RESID 15 (F): CB 36.300 36.300 39.805 -3.505 RESID 15 (F): H 6.804 6.804 6.974 -0.170 RESID 16 (N): N 117.922 117.922 117.805 0.117 RESID 16 (N): HA 4.932 4.932 5.308 -0.376 RESID 16 (N): CA 47.510 47.510 51.255 -3.745 RESID 16 (N): CB 36.512 36.512 40.325 -3.813 RESID 16 (N): H 8.681 8.681 8.625 0.056 RESID 17 (P): HA 4.102 4.102 4.608 -0.506 RESID 17 (P): C 174.773 174.773 176.629 -1.856 RESID 17 (P): CA 61.933 61.933 64.545 -2.612 RESID 17 (P): CB 29.557 29.557 32.134 -2.577 RESID 18 (Q): N 116.462 116.462 116.281 0.181 RESID 18 (Q): HA 4.146 4.146 4.434 -0.288 RESID 18 (Q): C 174.423 174.423 175.937 -1.514 RESID 18 (Q): CA 54.067 54.067 55.609 -1.542 RESID 18 (Q): CB 26.326 26.326 29.145 -2.819 RESID 18 (Q): H 7.934 7.934 8.456 -0.522 RESID 19 (T): N 112.362 112.362 114.650 -2.288 RESID 19 (T): HA 4.176 4.176 4.241 -0.065 RESID 19 (T): C 171.908 171.908 173.558 -1.650 RESID 19 (T): CA 59.509 59.509 61.145 -1.636 RESID 19 (T): CB 66.360 66.360 67.248 -0.888 RESID 19 (T): H 7.723 7.723 7.598 0.125 RESID 20 (E): N 120.326 120.326 121.213 -0.887 RESID 20 (E): HA 3.658 3.658 4.007 -0.349 RESID 20 (E): C 173.311 173.311 175.968 -2.657 RESID 20 (E): CA 53.164 53.164 55.260 -2.096 RESID 20 (E): CB 25.837 25.837 29.116 -3.279 RESID 20 (E): H 7.312 7.312 7.800 -0.488 RESID 21 (E): N 120.796 120.796 124.858 -4.062 RESID 21 (E): HA 4.162 4.162 4.372 -0.210 RESID 21 (E): C 173.747 173.747 175.941 -2.194 RESID 21 (E): CA 53.873 53.873 55.601 -1.728 RESID 21 (E): CB 28.445 28.445 31.033 -2.588 RESID 21 (E): H 8.011 8.011 8.152 -0.141 RESID 22 (E): N 121.370 121.370 118.921 2.449 RESID 22 (E): HA 4.393 4.393 4.519 -0.126 RESID 22 (E): C 173.536 173.536 177.088 -3.552 RESID 22 (E): CA 52.982 52.982 55.794 -2.812 RESID 22 (E): CB 28.012 28.012 30.238 -2.225 RESID 22 (E): H 8.039 8.039 8.308 -0.269 RESID 23 (V): N 123.340 123.340 121.110 2.230 RESID 23 (V): HA 3.901 3.901 3.909 -0.008 RESID 23 (V): C 175.077 175.077 175.240 -0.163 RESID 23 (V): CA 61.540 61.540 63.806 -2.266 RESID 23 (V): CB 29.361 29.361 29.561 -0.200 RESID 23 (V): H 8.447 8.447 8.367 0.080 RESID 24 (G): N 114.476 114.476 115.608 -1.132 RESID 24 (G): C 173.717 173.717 174.676 -0.959 RESID 24 (G): CA 42.667 42.667 45.757 -3.090 RESID 24 (G): H 9.087 9.087 8.540 0.547 RESID 25 (W): N 121.382 121.382 121.347 0.035 RESID 25 (W): HA 4.214 4.214 4.385 -0.171 RESID 25 (W): C 174.056 174.056 175.477 -1.421 RESID 25 (W): CA 56.093 56.093 57.696 -1.603 RESID 25 (W): CB 25.016 25.016 28.736 -3.720 RESID 26 (D): N 118.789 118.789 121.820 -3.031 RESID 26 (D): HA 3.261 3.261 4.148 -0.887 RESID 26 (D): C 174.709 174.709 177.761 -3.052 RESID 26 (D): CA 52.705 52.705 56.980 -4.275 RESID 26 (D): CB 34.503 34.503 40.300 -5.797 RESID 26 (D): H 7.939 7.939 7.931 0.008 RESID 27 (T): N 118.934 118.934 115.671 3.263 RESID 27 (T): HA 3.552 3.552 4.038 -0.486 RESID 27 (T): C 172.390 172.390 176.538 -4.148 RESID 27 (T): CA 63.307 63.307 66.785 -3.478 RESID 27 (T): CB 65.331 65.331 68.422 -3.091 RESID 27 (T): H 7.103 7.103 7.891 -0.788 RESID 28 (E): N 120.484 120.484 121.224 -0.740 RESID 28 (E): HA 3.978 3.978 4.271 -0.293 RESID 28 (E): C 175.447 175.447 179.106 -3.659 RESID 28 (E): CA 56.760 56.760 58.850 -2.090 RESID 28 (E): CB 26.418 26.418 28.897 -2.479 RESID 28 (E): H 7.473 7.473 7.984 -0.511 RESID 29 (I): N 116.961 116.961 120.646 -3.685 RESID 29 (I): HA 3.773 3.773 3.866 -0.093 RESID 29 (I): C 174.605 174.605 177.963 -3.358 RESID 29 (I): CA 61.243 61.243 65.350 -4.107 RESID 29 (I): CB 35.267 35.267 37.996 -2.729 RESID 29 (I): H 7.113 7.113 7.639 -0.526 RESID 30 (K): N 118.457 118.457 120.355 -1.898 RESID 30 (K): HA 3.430 3.430 3.932 -0.502 RESID 30 (K): C 174.886 174.886 178.492 -3.606 RESID 30 (K): CA 57.872 57.872 59.903 -2.031 RESID 30 (K): CB 29.680 29.680 32.162 -2.482 RESID 30 (K): H 7.480 7.480 7.860 -0.380 RESID 31 (D): N 118.630 118.630 119.005 -0.375 RESID 31 (D): HA 4.233 4.233 4.324 -0.091 RESID 31 (D): C 175.558 175.558 177.695 -2.137 RESID 31 (D): CA 55.137 55.137 57.814 -2.677 RESID 31 (D): CB 36.829 36.829 40.658 -3.829 RESID 31 (D): H 8.334 8.334 8.327 0.007 RESID 32 (D): N 120.576 120.576 119.304 1.272 RESID 32 (D): HA 4.277 4.277 4.529 -0.252 RESID 32 (D): C 176.966 176.966 178.935 -1.969 RESID 32 (D): CA 54.829 54.829 57.030 -2.201 RESID 32 (D): CB 37.331 37.331 40.886 -3.555 RESID 32 (D): H 8.189 8.189 7.734 0.455 RESID 33 (V): N 121.083 121.083 119.446 1.637 RESID 33 (V): HA 3.444 3.444 3.825 -0.381 RESID 33 (V): C 175.529 175.529 177.898 -2.369 RESID 33 (V): CA 64.511 64.511 65.546 -1.035 RESID 33 (V): CB 28.920 28.920 31.578 -2.658 RESID 33 (V): H 8.069 8.069 7.484 0.585 RESID 34 (I): N 122.145 122.145 120.860 1.285 RESID 34 (I): HA 3.272 3.272 3.758 -0.486 RESID 34 (I): C 174.723 174.723 179.110 -4.387 RESID 34 (I): CA 63.723 63.723 65.106 -1.383 RESID 34 (I): CB 35.949 35.949 37.593 -1.644 RESID 34 (I): H 8.887 8.887 8.222 0.665 RESID 35 (E): N 117.927 117.927 120.605 -2.678 RESID 35 (E): HA 3.830 3.830 3.938 -0.108 RESID 35 (E): C 176.747 176.747 177.999 -1.252 RESID 35 (E): CA 57.183 57.183 59.872 -2.689 RESID 35 (E): CB 26.969 26.969 29.557 -2.588 RESID 35 (E): H 8.565 8.565 8.490 0.075 RESID 36 (E): N 117.299 117.299 117.710 -0.411 RESID 36 (E): HA 4.012 4.012 4.258 -0.246 RESID 36 (E): C 176.604 176.604 179.438 -2.834 RESID 36 (E): CA 56.357 56.357 58.828 -2.471 RESID 36 (E): CB 26.612 26.612 29.960 -3.348 RESID 36 (E): H 7.523 7.523 7.829 -0.306 RESID 37 (C): N 116.308 116.308 118.850 -2.542 RESID 37 (C): HA 4.141 4.141 4.164 -0.023 RESID 37 (C): C 175.888 175.888 176.367 -0.479 RESID 37 (C): CA 61.915 61.915 61.423 0.492 RESID 37 (C): CB 24.513 24.513 26.881 -2.368 RESID 37 (C): H 8.754 8.754 8.144 0.610 RESID 38 (N): N 121.598 121.598 117.909 3.689 RESID 38 (N): HA 4.452 4.452 4.416 0.036 RESID 38 (N): C 174.340 174.340 176.183 -1.843 RESID 38 (N): CA 52.249 52.249 55.504 -3.255 RESID 38 (N): CB 34.488 34.488 38.302 -3.814 RESID 38 (N): H 8.800 8.800 7.906 0.894 RESID 39 (K): N 119.297 119.297 117.005 2.292 RESID 39 (K): HA 4.002 4.002 4.241 -0.239 RESID 39 (K): C 174.388 174.388 176.977 -2.589 RESID 39 (K): CA 55.239 55.239 57.194 -1.955 RESID 39 (K): CB 29.477 29.477 32.849 -3.372 RESID 39 (K): H 7.427 7.427 7.623 -0.196 RESID 40 (H): N 114.421 114.421 113.783 0.638 RESID 40 (H): HA 4.896 4.896 4.792 0.104 RESID 40 (H): C 171.895 171.895 175.776 -3.881 RESID 40 (H): CA 51.758 51.758 55.358 -3.600 RESID 40 (H): CB 28.775 28.775 31.577 -2.802 RESID 40 (H): H 7.453 7.453 7.610 -0.157 RESID 41 (G): N 106.587 106.587 105.975 0.612 RESID 41 (G): C 171.376 171.376 174.386 -3.010 RESID 41 (G): CA 42.388 42.388 44.901 -2.514 RESID 41 (G): H 7.599 7.599 7.467 0.132 RESID 42 (G): N 107.066 107.066 109.412 -2.346 RESID 42 (G): C 169.120 169.120 172.463 -3.343 RESID 42 (G): CA 41.518 41.518 44.880 -3.362 RESID 42 (G): H 7.942 7.942 7.621 0.321 RESID 43 (V): N 114.640 114.640 118.954 -4.314 RESID 43 (V): HA 4.527 4.527 4.510 0.017 RESID 43 (V): C 169.861 169.861 175.087 -5.226 RESID 43 (V): CA 58.404 58.404 60.123 -1.719 RESID 43 (V): CB 31.692 31.692 35.300 -3.608 RESID 43 (V): H 8.679 8.679 8.260 0.419 RESID 44 (I): N 115.792 115.792 121.973 -6.181 RESID 44 (I): HA 4.918 4.918 4.899 0.019 RESID 44 (I): C 172.246 172.246 174.881 -2.635 RESID 44 (I): CA 57.770 57.770 60.779 -3.009 RESID 44 (I): CB 37.197 37.197 39.859 -2.662 RESID 44 (I): H 8.587 8.587 8.451 0.136 RESID 45 (H): N 122.684 122.684 117.766 4.918 RESID 45 (H): HA 4.426 4.426 4.802 -0.376 RESID 45 (H): C 168.452 168.452 172.688 -4.236 RESID 45 (H): CA 55.548 55.548 56.095 -0.547 RESID 45 (H): CB 31.632 31.632 34.447 -2.815 RESID 45 (H): H 7.791 7.791 7.695 0.096 RESID 46 (I): N 123.917 123.917 122.866 1.051 RESID 46 (I): HA 5.120 5.120 4.683 0.437 RESID 46 (I): C 170.171 170.171 173.324 -3.153 RESID 46 (I): CA 56.063 56.063 60.053 -3.990 RESID 46 (I): CB 39.753 39.753 42.112 -2.360 RESID 46 (I): H 7.391 7.391 8.144 -0.753 RESID 47 (Y): N 125.750 125.750 127.076 -1.326 RESID 47 (Y): HA 4.370 4.370 4.880 -0.510 RESID 47 (Y): C 171.029 171.029 173.630 -2.601 RESID 47 (Y): CA 54.800 54.800 56.082 -1.282 RESID 47 (Y): CB 39.851 39.851 40.511 -0.660 RESID 47 (Y): H 9.055 9.055 9.190 -0.135 RESID 48 (V): N 129.720 129.720 129.808 -0.088 RESID 48 (V): HA 3.869 3.869 3.944 -0.075 RESID 48 (V): C 170.949 170.949 174.819 -3.870 RESID 48 (V): CA 59.328 59.328 63.096 -3.768 RESID 48 (V): CB 29.022 29.022 31.807 -2.785 RESID 48 (V): H 8.290 8.290 8.693 -0.403 RESID 49 (D): N 125.287 125.287 127.023 -1.736 RESID 49 (D): HA 4.703 4.703 4.545 0.158 RESID 49 (D): C 173.851 173.851 176.120 -2.269 RESID 49 (D): CA 50.349 50.349 53.351 -3.002 RESID 49 (D): CB 38.139 38.139 42.974 -4.835 RESID 49 (D): H 8.274 8.274 8.300 -0.026 RESID 50 (K): N 125.099 125.099 119.335 5.764 RESID 50 (K): HA 4.096 4.096 4.448 -0.352 RESID 50 (K): C 173.120 173.120 177.267 -4.147 RESID 50 (K): CA 56.284 56.284 57.376 -1.092 RESID 50 (K): CB 29.763 29.763 33.542 -3.779 RESID 50 (K): H 8.090 8.090 8.606 -0.516 RESID 51 (N): N 114.422 114.422 122.767 -8.345 RESID 51 (N): HA 4.931 4.931 4.880 0.051 RESID 51 (N): C 172.685 172.685 174.826 -2.141 RESID 51 (N): CA 50.744 50.744 53.555 -2.811 RESID 51 (N): CB 37.036 37.036 37.923 -0.887 RESID 51 (N): H 8.272 8.272 8.755 -0.483 RESID 52 (S): N 115.013 115.013 116.289 -1.276 RESID 52 (S): HA 4.410 4.410 4.618 -0.208 RESID 52 (S): C 172.628 172.628 174.044 -1.416 RESID 52 (S): CA 55.035 55.035 57.794 -2.759 RESID 52 (S): CB 61.604 61.604 64.876 -3.272 RESID 52 (S): H 7.920 7.920 8.004 -0.084 RESID 53 (A): N 129.163 129.163 121.663 7.500 RESID 53 (A): HA 4.088 4.088 4.593 -0.505 RESID 53 (A): C 175.951 175.951 177.269 -1.318 RESID 53 (A): CA 51.409 51.409 52.731 -1.322 RESID 53 (A): CB 15.878 15.878 20.328 -4.450 RESID 53 (A): H 8.837 8.837 8.356 0.481 RESID 54 (Q): N 113.081 113.081 116.673 -3.592 RESID 54 (Q): HA 4.202 4.202 4.394 -0.192 RESID 54 (Q): C 173.388 173.388 175.375 -1.987 RESID 54 (Q): CA 52.993 52.993 54.298 -1.305 RESID 54 (Q): CB 26.360 26.360 29.033 -2.673 RESID 54 (Q): H 7.836 7.836 7.899 -0.063 RESID 55 (G): N 108.967 108.967 108.741 0.226 RESID 55 (G): CA 45.087 45.087 44.763 0.324 RESID 55 (G): H 7.191 7.191 7.959 -0.768 RESID 56 (N): N 114.505 114.505 118.230 -3.725 RESID 56 (N): HA 5.520 5.520 4.903 0.617 RESID 56 (N): C 172.166 172.166 174.558 -2.392 RESID 56 (N): CA 50.462 50.462 53.748 -3.287 RESID 56 (N): CB 38.400 38.400 40.395 -1.995 RESID 56 (N): H 7.614 7.614 7.426 0.188 RESID 57 (V): N 119.859 119.859 119.710 0.149 RESID 57 (V): HA 4.692 4.692 4.508 0.184 RESID 57 (V): C 170.667 170.667 174.124 -3.457 RESID 57 (V): CA 58.163 58.163 60.994 -2.831 RESID 57 (V): CB 33.663 33.663 36.102 -2.439 RESID 57 (V): H 8.354 8.354 7.618 0.736 RESID 58 (Y): N 128.478 128.478 122.489 5.989 RESID 58 (Y): HA 4.937 4.937 5.401 -0.464 RESID 58 (Y): C 170.605 170.605 174.289 -3.684 RESID 58 (Y): CA 55.354 55.354 56.633 -1.280 RESID 58 (Y): CB 37.775 37.775 42.147 -4.372 RESID 58 (Y): H 9.275 9.275 8.986 0.289 RESID 59 (V): N 123.117 123.117 118.482 4.635 RESID 59 (V): HA 4.462 4.462 4.680 -0.218 RESID 59 (V): C 170.875 170.875 173.405 -2.530 RESID 59 (V): CA 58.527 58.527 60.017 -1.490 RESID 59 (V): CB 32.611 32.611 35.942 -3.331 RESID 59 (V): H 8.860 8.860 8.843 0.017 RESID 60 (K): N 123.266 123.266 124.976 -1.710 RESID 60 (K): HA 4.745 4.745 4.847 -0.102 RESID 60 (K): C 173.399 173.399 175.268 -1.869 RESID 60 (K): CA 52.207 52.207 55.158 -2.951 RESID 60 (K): CB 34.244 34.244 35.420 -1.176 RESID 60 (K): H 8.668 8.668 8.808 -0.140 RESID 61 (C): N 125.267 125.267 125.136 0.131 RESID 61 (C): HA 4.740 4.740 4.942 -0.202 RESID 61 (C): CA 56.393 56.393 55.331 1.062 RESID 61 (C): CB 27.416 27.416 28.529 -1.113 RESID 61 (C): H 9.207 9.207 8.790 0.417 RESID 62 (P): HA 4.266 4.266 4.390 -0.124 RESID 62 (P): C 171.443 171.443 176.262 -4.819 RESID 62 (P): CA 61.167 61.167 64.457 -3.290 RESID 62 (P): CB 29.450 29.450 32.287 -2.837 RESID 63 (S): N 108.558 108.558 111.275 -2.717 RESID 63 (S): HA 4.606 4.606 4.742 -0.136 RESID 63 (S): C 171.147 171.147 174.067 -2.920 RESID 63 (S): CA 53.259 53.259 56.761 -3.502 RESID 63 (S): CB 63.378 63.378 66.796 -3.418 RESID 63 (S): H 6.990 6.990 7.623 -0.633 RESID 64 (I): N 122.885 122.885 124.746 -1.861 RESID 64 (I): HA 3.462 3.462 3.790 -0.328 RESID 64 (I): C 174.204 174.204 177.753 -3.549 RESID 64 (I): CA 62.955 62.955 65.402 -2.447 RESID 64 (I): CB 35.297 35.297 38.070 -2.773 RESID 64 (I): H 8.786 8.786 9.220 -0.434 RESID 65 (A): N 120.653 120.653 122.581 -1.928 RESID 65 (A): HA 3.890 3.890 4.074 -0.184 RESID 65 (A): C 177.926 177.926 179.353 -1.427 RESID 65 (A): CA 52.772 52.772 55.162 -2.390 RESID 65 (A): CB 15.552 15.552 17.682 -2.130 RESID 65 (A): H 8.287 8.287 8.312 -0.025 RESID 66 (A): N 119.802 119.802 121.228 -1.426 RESID 66 (A): HA 4.344 4.344 4.037 0.307 RESID 66 (A): C 176.063 176.063 179.156 -3.093 RESID 66 (A): CA 52.108 52.108 54.750 -2.642 RESID 66 (A): CB 16.106 16.106 18.474 -2.368 RESID 66 (A): H 7.952 7.952 7.780 0.172 RESID 67 (A): N 121.626 121.626 121.460 0.166 RESID 67 (A): HA 4.398 4.398 3.770 0.628 RESID 67 (A): C 175.824 175.824 179.214 -3.390 RESID 67 (A): CA 53.135 53.135 54.852 -1.717 RESID 67 (A): CB 17.020 17.020 18.290 -1.270 RESID 67 (A): H 7.332 7.332 7.524 -0.192 RESID 68 (I): N 117.793 117.793 120.200 -2.407 RESID 68 (I): HA 4.185 4.185 3.808 0.377 RESID 68 (I): C 176.163 176.163 178.307 -2.144 RESID 68 (I): CA 61.323 61.323 65.220 -3.897 RESID 68 (I): CB 36.657 36.657 37.887 -1.230 RESID 68 (I): H 8.655 8.655 8.210 0.445 RESID 69 (A): N 119.051 119.051 120.943 -1.892 RESID 69 (A): HA 3.836 3.836 3.875 -0.039 RESID 69 (A): C 177.325 177.325 179.297 -1.972 RESID 69 (A): CA 51.781 51.781 55.068 -3.287 RESID 69 (A): CB 15.767 15.767 17.912 -2.145 RESID 69 (A): H 7.377 7.377 7.566 -0.189 RESID 70 (A): N 121.378 121.378 121.545 -0.167 RESID 70 (A): HA 3.544 3.544 3.863 -0.319 RESID 70 (A): C 176.012 176.012 179.360 -3.348 RESID 70 (A): CA 52.966 52.966 54.689 -1.723 RESID 70 (A): CB 16.740 16.740 17.938 -1.198 RESID 70 (A): H 7.798 7.798 7.717 0.081 RESID 71 (V): N 119.944 119.944 118.194 1.750 RESID 71 (V): HA 2.524 2.524 3.219 -0.695 RESID 71 (V): C 175.408 175.408 178.230 -2.822 RESID 71 (V): CA 64.993 64.993 66.169 -1.176 RESID 71 (V): CB 28.184 28.184 30.474 -2.290 RESID 71 (V): H 8.662 8.662 8.087 0.575 RESID 72 (N): N 114.981 114.981 117.886 -2.905 RESID 72 (N): HA 4.244 4.244 4.411 -0.167 RESID 72 (N): C 174.490 174.490 176.537 -2.047 RESID 72 (N): CA 52.776 52.776 55.570 -2.794 RESID 72 (N): CB 35.394 35.394 38.108 -2.714 RESID 72 (N): H 8.061 8.061 8.230 -0.169 RESID 73 (A): N 120.308 120.308 121.129 -0.821 RESID 73 (A): HA 4.162 4.162 4.135 0.027 RESID 73 (A): C 176.245 176.245 179.270 -3.025 RESID 73 (A): CA 51.058 51.058 54.422 -3.364 RESID 73 (A): CB 17.457 17.457 19.339 -1.882 RESID 73 (A): H 7.230 7.230 7.782 -0.552 RESID 74 (L): N 118.156 118.156 117.603 0.553 RESID 74 (L): HA 4.021 4.021 4.097 -0.076 RESID 74 (L): C 173.863 173.863 177.496 -3.633 RESID 74 (L): CA 53.853 53.853 56.865 -3.013 RESID 74 (L): CB 41.552 41.552 42.497 -0.945 RESID 74 (L): H 7.856 7.856 7.692 0.164 RESID 75 (H): N 117.126 117.126 118.082 -0.956 RESID 75 (H): HA 3.830 3.830 4.123 -0.293 RESID 75 (H): C 174.851 174.851 176.188 -1.337 RESID 75 (H): CA 56.621 56.621 58.546 -1.925 RESID 75 (H): CB 28.299 28.299 29.448 -1.149 RESID 75 (H): H 8.434 8.434 7.946 0.488 RESID 76 (G): N 116.761 116.761 115.909 0.852 RESID 76 (G): CA 42.221 42.221 44.597 -2.376 RESID 76 (G): H 8.418 8.418 8.656 -0.238 RESID 77 (R): N 120.430 120.430 120.042 0.388 RESID 77 (R): HA 4.248 4.248 4.239 0.009 RESID 77 (R): C 173.536 173.536 175.110 -1.574 RESID 77 (R): CA 53.029 53.029 56.596 -3.567 RESID 77 (R): CB 29.058 29.058 31.209 -2.151 RESID 77 (R): H 7.385 7.385 7.789 -0.404 RESID 78 (W): N 122.989 122.989 121.013 1.976 RESID 78 (W): HA 4.941 4.941 5.071 -0.130 RESID 78 (W): C 173.888 173.888 176.407 -2.519 RESID 78 (W): CA 54.234 54.234 56.698 -2.464 RESID 78 (W): CB 26.923 26.923 30.068 -3.145 RESID 78 (W): H 8.463 8.463 8.449 0.014 RESID 79 (F): N 126.899 126.899 124.112 2.787 RESID 79 (F): HA 4.637 4.637 4.363 0.274 RESID 79 (F): C 171.696 171.696 177.398 -5.702 RESID 79 (F): CA 54.624 54.624 58.303 -3.679 RESID 79 (F): CB 39.577 39.577 40.871 -1.294 RESID 79 (F): H 9.500 9.500 8.730 0.770 RESID 80 (A): N 130.285 130.285 124.673 5.612 RESID 80 (A): HA 3.705 3.705 4.085 -0.380 RESID 80 (A): C 174.560 174.560 177.763 -3.203 RESID 80 (A): CA 49.993 49.993 54.099 -4.106 RESID 80 (A): CB 14.479 14.479 18.471 -3.992 RESID 80 (A): H 8.840 8.840 8.374 0.466 RESID 81 (G): N 102.771 102.771 102.928 -0.157 RESID 81 (G): C 171.087 171.087 173.519 -2.432 RESID 81 (G): CA 42.891 42.891 45.298 -2.407 RESID 81 (G): H 8.268 8.268 8.404 -0.136 RESID 82 (K): N 120.307 120.307 118.931 1.376 RESID 82 (K): HA 4.469 4.469 4.693 -0.224 RESID 82 (K): C 170.688 170.688 174.302 -3.614 RESID 82 (K): CA 52.029 52.029 54.694 -2.665 RESID 82 (K): CB 32.776 32.776 36.123 -3.347 RESID 82 (K): H 7.791 7.791 7.961 -0.170 RESID 83 (M): N 121.212 121.212 119.620 1.592 RESID 83 (M): HA 3.871 3.871 3.837 0.034 RESID 83 (M): C 173.474 173.474 175.223 -1.749 RESID 83 (M): CA 51.968 51.968 54.394 -2.426 RESID 83 (M): CB 30.275 30.275 33.130 -2.855 RESID 83 (M): H 7.953 7.953 8.118 -0.165 RESID 84 (I): N 128.512 128.512 123.135 5.377 RESID 84 (I): HA 4.230 4.230 4.171 0.059 RESID 84 (I): C 173.459 173.459 175.047 -1.588 RESID 84 (I): CA 58.832 58.832 59.116 -0.284 RESID 84 (I): CB 36.088 36.088 37.760 -1.672 RESID 84 (I): H 8.683 8.683 8.639 0.044 RESID 85 (T): N 115.456 115.456 115.794 -0.338 RESID 85 (T): HA 4.825 4.825 4.609 0.216 RESID 85 (T): CA 56.520 56.520 59.795 -3.276 RESID 85 (T): CB 68.803 68.803 71.836 -3.033 RESID 85 (T): H 7.318 7.318 8.195 -0.877 RESID 86 (A): N 128.004 128.004 123.132 4.872 RESID 86 (A): HA 5.542 5.542 5.525 0.017 RESID 86 (A): C 173.070 173.070 175.589 -2.519 RESID 86 (A): CA 47.491 47.491 50.000 -2.509 RESID 86 (A): CB 22.241 22.241 22.319 -0.078 RESID 86 (A): H 10.712 10.712 8.102 2.610 RESID 87 (A): N 122.902 122.902 120.971 1.931 RESID 87 (A): HA 4.499 4.499 4.965 -0.466 RESID 87 (A): C 173.781 173.781 175.189 -1.408 RESID 87 (A): CA 47.989 47.989 51.772 -3.783 RESID 87 (A): CB 19.981 19.981 22.001 -2.020 RESID 87 (A): H 8.413 8.413 8.631 -0.218 RESID 88 (Y): N 120.267 120.267 121.363 -1.096 RESID 88 (Y): HA 4.723 4.723 4.857 -0.134 RESID 88 (Y): C 173.615 173.615 176.851 -3.236 RESID 88 (Y): CA 57.556 57.556 58.937 -1.381 RESID 88 (Y): CB 36.474 36.474 38.861 -2.387 RESID 88 (Y): H 8.311 8.311 8.875 -0.564 RESID 89 (V): N 123.298 123.298 119.262 4.036 RESID 89 (V): HA 4.696 4.696 4.534 0.162 RESID 89 (V): CA 55.899 55.899 59.404 -3.505 RESID 89 (V): CB 33.445 33.445 32.481 0.964 RESID 89 (V): H 8.420 8.420 8.470 -0.050 RESID 90 (P): HA 4.450 4.450 4.599 -0.149 RESID 90 (P): CA 60.310 60.310 62.923 -2.613 RESID 90 (P): CB 30.489 30.489 30.858 -0.369 RESID 91 (L): N 126.649 126.649 126.685 -0.036 RESID 91 (L): HA 3.975 3.975 4.263 -0.288 RESID 91 (L): CA 56.691 56.691 59.831 -3.140 RESID 91 (L): CB 37.139 37.139 40.109 -2.970 RESID 91 (L): H 8.997 8.997 8.088 0.909 RESID 92 (P): HA 4.211 4.211 4.319 -0.108 RESID 92 (P): C 177.175 177.175 177.358 -0.183 RESID 92 (P): CA 63.104 63.104 65.122 -2.018 RESID 92 (P): CB 27.973 27.973 31.083 -3.110 RESID 93 (T): N 112.839 112.839 113.204 -0.365 RESID 93 (T): HA 3.827 3.827 4.432 -0.605 RESID 93 (T): C 172.669 172.669 175.279 -2.610 RESID 93 (T): CA 63.096 63.096 64.273 -1.177 RESID 93 (T): CB 65.968 65.968 69.889 -3.921 RESID 93 (T): H 6.528 6.528 7.988 -1.460 RESID 94 (Y): N 125.195 125.195 123.794 1.401 RESID 94 (Y): HA 3.515 3.515 4.216 -0.701 RESID 94 (Y): C 174.953 174.953 177.144 -2.191 RESID 94 (Y): CA 60.012 60.012 62.565 -2.553 RESID 94 (Y): CB 37.588 37.588 38.934 -1.346 RESID 94 (Y): H 8.263 8.263 8.452 -0.189 RESID 95 (H): N 114.994 114.994 117.602 -2.608 RESID 95 (H): HA 4.187 4.187 4.407 -0.220 RESID 95 (H): C 173.780 173.780 176.978 -3.198 RESID 95 (H): CA 53.471 53.471 59.330 -5.859 RESID 95 (H): CB 26.528 26.528 29.369 -2.841 RESID 95 (H): H 8.529 8.529 8.043 0.486 RESID 96 (N): N 116.599 116.599 116.155 0.444 RESID 96 (N): HA 4.315 4.315 4.483 -0.168 RESID 96 (N): C 175.849 175.849 176.332 -0.483 RESID 96 (N): CA 52.814 52.814 55.341 -2.527 RESID 96 (N): CB 36.453 36.453 38.448 -1.995 RESID 96 (N): H 7.343 7.343 8.251 -0.908 RESID 97 (L): N 119.316 119.316 118.243 1.073 RESID 97 (L): HA 3.406 3.406 3.911 -0.505 RESID 97 (L): CA 54.399 54.399 56.275 -1.876 RESID 97 (L): CB 39.614 39.614 42.861 -3.247 RESID 97 (L): H 7.299 7.299 7.290 0.009 RESID 98 (F): N 113.688 113.688 115.331 -1.643 RESID 98 (F): HA 4.696 4.696 4.684 0.012 RESID 98 (F): CA 54.399 54.399 54.951 -0.552 RESID 98 (F): CB 35.380 35.380 38.359 -2.979 RESID 98 (F): H 7.795 7.795 7.969 -0.174 RESID 99 (P): HA 4.430 4.430 4.494 -0.064 RESID 99 (P): C 176.469 176.469 177.473 -1.004 RESID 99 (P): CA 63.174 63.174 64.295 -1.121 RESID 99 (P): CB 28.822 28.822 31.784 -2.962 RESID 100 (D): N 115.482 115.482 118.719 -3.237 RESID 100 (D): HA 4.306 4.306 4.474 -0.168 RESID 100 (D): C 174.886 174.886 177.645 -2.759 RESID 100 (D): CA 53.064 53.064 57.772 -4.708 RESID 100 (D): CB 36.736 36.736 40.896 -4.160 RESID 100 (D): H 8.897 8.897 8.666 0.231 RESID 101 (S): N 114.743 114.743 113.159 1.584 RESID 101 (S): HA 3.876 3.876 4.195 -0.319 RESID 101 (S): C 173.539 173.539 175.535 -1.996 RESID 101 (S): CA 58.183 58.183 60.766 -2.583 RESID 101 (S): CB 61.403 61.403 62.673 -1.270 RESID 101 (S): H 8.057 8.057 7.626 0.431 RESID 102 (M): N 122.103 122.103 114.700 7.403 RESID 102 (M): HA 3.340 3.340 4.415 -1.075 RESID 102 (M): C 174.488 174.488 177.447 -2.959 RESID 102 (M): CA 56.606 56.606 57.289 -0.683 RESID 102 (M): CB 31.312 31.312 32.930 -1.618 RESID 102 (M): H 7.319 7.319 7.672 -0.353 RESID 103 (T): N 104.780 104.780 110.447 -5.667 RESID 103 (T): HA 4.318 4.318 4.330 -0.012 RESID 103 (T): C 171.121 171.121 175.209 -4.088 RESID 103 (T): CA 57.203 57.203 62.445 -5.242 RESID 103 (T): CB 65.753 65.753 69.742 -3.989 RESID 103 (T): H 7.216 7.216 7.898 -0.682 RESID 104 (A): N 125.795 125.795 125.999 -0.204 RESID 104 (A): HA 4.347 4.347 4.454 -0.107 RESID 104 (A): C 174.370 174.370 177.456 -3.086 RESID 104 (A): CA 50.244 50.244 52.703 -2.458 RESID 104 (A): CB 16.077 16.077 18.851 -2.774 RESID 104 (A): H 6.605 6.605 7.713 -1.108 RESID 105 (T): N 111.482 111.482 115.730 -4.248 RESID 105 (T): HA 4.390 4.390 4.233 0.157 RESID 105 (T): C 171.563 171.563 174.817 -3.254 RESID 105 (T): CA 58.977 58.977 62.454 -3.477 RESID 105 (T): CB 68.537 68.537 69.132 -0.594 RESID 105 (T): H 8.698 8.698 8.375 0.323 RESID 106 (Q): N 123.003 123.003 121.265 1.738 RESID 106 (Q): HA 4.294 4.294 4.199 0.095 RESID 106 (Q): C 172.973 172.973 175.205 -2.232 RESID 106 (Q): CA 52.710 52.710 55.613 -2.903 RESID 106 (Q): CB 27.282 27.282 28.442 -1.160 RESID 106 (Q): H 7.944 7.944 8.114 -0.170 RESID 107 (L): N 124.765 124.765 125.753 -0.988 RESID 107 (L): HA 4.328 4.328 4.465 -0.137 RESID 107 (L): C 174.110 174.110 177.429 -3.319 RESID 107 (L): CA 52.798 52.798 54.619 -1.821 RESID 107 (L): CB 37.829 37.829 42.511 -4.683 RESID 107 (L): H 8.390 8.390 8.422 -0.032 RESID 108 (L): N 122.332 122.332 124.015 -1.683 RESID 108 (L): HA 4.259 4.259 4.457 -0.198 RESID 108 (L): C 173.870 173.870 175.530 -1.660 RESID 108 (L): CA 52.092 52.092 55.389 -3.297 RESID 108 (L): CB 39.253 39.253 42.384 -3.131 RESID 108 (L): H 8.480 8.480 8.657 -0.177 RESID 109 (V): N 115.421 115.421 113.356 2.065 RESID 109 (V): HA 4.444 4.444 4.581 -0.137 RESID 109 (V): CA 55.640 55.640 58.840 -3.200 RESID 109 (V): CB 31.153 31.153 33.358 -2.205 RESID 109 (V): H 8.007 8.007 8.170 -0.163 RESID 110 (P): HA 4.361 4.361 4.664 -0.303 RESID 110 (P): C 173.778 173.778 175.941 -2.163 RESID 110 (P): CA 59.737 59.737 62.404 -2.667 RESID 110 (P): CB 29.710 29.710 32.917 -3.207 RESID 111 (S): N 120.434 120.434 115.017 5.417 RESID 111 (S): HA 4.139 4.139 4.605 -0.466 RESID 111 (S): C 172.475 172.475 175.212 -2.737 RESID 111 (S): CA 57.674 57.674 59.092 -1.418 RESID 111 (S): CB 60.580 60.580 64.904 -4.324 RESID 111 (S): H 9.945 9.945 9.366 0.579 RESID 112 (R): N 121.013 121.013 119.571 1.442 RESID 112 (R): HA 4.253 4.253 4.551 -0.298 RESID 112 (R): C 172.216 172.216 175.974 -3.758 RESID 112 (R): CA 53.071 53.071 55.558 -2.487 RESID 112 (R): CB 27.963 27.963 30.949 -2.986 RESID 112 (R): H 7.861 7.861 8.516 -0.655 N HA C CA CB H RESID 3 (P): ----- -0.060 -2.094 -2.743 -1.371 ----- RESID 4 (L): -4.179 -0.322 -2.437 -2.434 -2.371 0.218 RESID 5 (A): -3.942 -1.645 -2.671 -2.954 -1.365 -0.984 RESID 6 (T): -1.834 -0.249 -5.632 -3.752 -2.929 -1.275 RESID 7 (Q): -6.717 -0.302 -3.636 -1.523 0.147 -0.272 RESID 8 (C): 0.924 0.522 -2.388 -3.929 -1.349 0.937 RESID 9 (F): -2.778 0.112 -4.522 -1.882 -2.419 1.340 RESID 10 (Q): 2.882 -0.046 -0.734 -4.064 -2.570 0.169 RESID 11 (L): 7.064 0.388 -3.271 -3.298 -3.339 1.096 RESID 12 (S): -0.160 0.217 -2.414 -3.206 -0.028 0.573 RESID 13 (N): -4.111 -0.414 -1.456 -2.611 -4.334 0.505 RESID 14 (M): -4.328 -0.001 -1.883 -0.627 -4.639 0.644 RESID 15 (F): -3.350 -0.370 -2.893 -3.161 -3.505 -0.170 RESID 16 (N): 0.117 -0.376 ----- -3.745 -3.813 0.056 RESID 17 (P): ----- -0.506 -1.856 -2.612 -2.577 ----- RESID 18 (Q): 0.181 -0.288 -1.514 -1.542 -2.819 -0.522 RESID 19 (T): -2.288 -0.065 -1.650 -1.636 -0.888 0.125 RESID 20 (E): -0.887 -0.349 -2.657 -2.096 -3.279 -0.488 RESID 21 (E): -4.062 -0.210 -2.194 -1.728 -2.588 -0.141 RESID 22 (E): 2.449 -0.126 -3.552 -2.812 -2.225 -0.269 RESID 23 (V): 2.230 -0.008 -0.163 -2.266 -0.200 0.080 RESID 24 (G): -1.132 ----- -0.959 -3.090 ----- 0.547 RESID 25 (W): 0.035 -0.171 -1.421 -1.603 -3.720 ----- RESID 26 (D): -3.031 -0.887 -3.052 -4.275 -5.797 0.008 RESID 27 (T): 3.263 -0.486 -4.148 -3.478 -3.091 -0.788 RESID 28 (E): -0.740 -0.293 -3.659 -2.090 -2.479 -0.511 RESID 29 (I): -3.685 -0.093 -3.358 -4.107 -2.729 -0.526 RESID 30 (K): -1.898 -0.502 -3.606 -2.031 -2.482 -0.380 RESID 31 (D): -0.375 -0.091 -2.137 -2.677 -3.829 0.007 RESID 32 (D): 1.272 -0.252 -1.969 -2.201 -3.555 0.455 RESID 33 (V): 1.637 -0.381 -2.369 -1.035 -2.658 0.585 RESID 34 (I): 1.285 -0.486 -4.387 -1.383 -1.644 0.665 RESID 35 (E): -2.678 -0.108 -1.252 -2.689 -2.588 0.075 RESID 36 (E): -0.411 -0.246 -2.834 -2.471 -3.348 -0.306 RESID 37 (C): -2.542 -0.023 -0.479 0.492 -2.368 0.610 RESID 38 (N): 3.689 0.036 -1.843 -3.255 -3.814 0.894 RESID 39 (K): 2.292 -0.239 -2.589 -1.955 -3.372 -0.196 RESID 40 (H): 0.638 0.104 -3.881 -3.600 -2.802 -0.157 RESID 41 (G): 0.612 ----- -3.010 -2.514 ----- 0.132 RESID 42 (G): -2.346 ----- -3.343 -3.362 ----- 0.321 RESID 43 (V): -4.314 0.017 -5.226 -1.719 -3.608 0.419 RESID 44 (I): -6.181 0.019 -2.635 -3.009 -2.662 0.136 RESID 45 (H): 4.918 -0.376 -4.236 -0.547 -2.815 0.096 RESID 46 (I): 1.051 0.437 -3.153 -3.990 -2.360 -0.753 RESID 47 (Y): -1.326 -0.510 -2.601 -1.282 -0.660 -0.135 RESID 48 (V): -0.088 -0.075 -3.870 -3.768 -2.785 -0.403 RESID 49 (D): -1.736 0.158 -2.269 -3.002 -4.835 -0.026 RESID 50 (K): 5.764 -0.352 -4.147 -1.092 -3.779 -0.516 RESID 51 (N): -8.345 0.051 -2.141 -2.811 -0.887 -0.483 RESID 52 (S): -1.276 -0.208 -1.416 -2.759 -3.272 -0.084 RESID 53 (A): 7.500 -0.505 -1.318 -1.322 -4.450 0.481 RESID 54 (Q): -3.592 -0.192 -1.987 -1.305 -2.673 -0.063 RESID 55 (G): 0.226 ----- ----- 0.324 ----- -0.768 RESID 56 (N): -3.725 0.617 -2.392 -3.287 -1.995 0.188 RESID 57 (V): 0.149 0.184 -3.457 -2.831 -2.439 0.736 RESID 58 (Y): 5.989 -0.464 -3.684 -1.280 -4.372 0.289 RESID 59 (V): 4.635 -0.218 -2.530 -1.490 -3.331 0.017 RESID 60 (K): -1.710 -0.102 -1.869 -2.951 -1.176 -0.140 RESID 61 (C): 0.131 -0.202 ----- 1.062 -1.113 0.417 RESID 62 (P): ----- -0.124 -4.819 -3.290 -2.837 ----- RESID 63 (S): -2.717 -0.136 -2.920 -3.502 -3.418 -0.633 RESID 64 (I): -1.861 -0.328 -3.549 -2.447 -2.773 -0.434 RESID 65 (A): -1.928 -0.184 -1.427 -2.390 -2.130 -0.025 RESID 66 (A): -1.426 0.307 -3.093 -2.642 -2.368 0.172 RESID 67 (A): 0.166 0.628 -3.390 -1.717 -1.270 -0.192 RESID 68 (I): -2.407 0.377 -2.144 -3.897 -1.230 0.445 RESID 69 (A): -1.892 -0.039 -1.972 -3.287 -2.145 -0.189 RESID 70 (A): -0.167 -0.319 -3.348 -1.723 -1.198 0.081 RESID 71 (V): 1.750 -0.695 -2.822 -1.176 -2.290 0.575 RESID 72 (N): -2.905 -0.167 -2.047 -2.794 -2.714 -0.169 RESID 73 (A): -0.821 0.027 -3.025 -3.364 -1.882 -0.552 RESID 74 (L): 0.553 -0.076 -3.633 -3.013 -0.945 0.164 RESID 75 (H): -0.956 -0.293 -1.337 -1.925 -1.149 0.488 RESID 76 (G): 0.852 ----- ----- -2.376 ----- -0.238 RESID 77 (R): 0.388 0.009 -1.574 -3.567 -2.151 -0.404 RESID 78 (W): 1.976 -0.130 -2.519 -2.464 -3.145 0.014 RESID 79 (F): 2.787 0.274 -5.702 -3.679 -1.294 0.770 RESID 80 (A): 5.612 -0.380 -3.203 -4.106 -3.992 0.466 RESID 81 (G): -0.157 ----- -2.432 -2.407 ----- -0.136 RESID 82 (K): 1.376 -0.224 -3.614 -2.665 -3.347 -0.170 RESID 83 (M): 1.592 0.034 -1.749 -2.426 -2.855 -0.165 RESID 84 (I): 5.377 0.059 -1.588 -0.284 -1.672 0.044 RESID 85 (T): -0.338 0.216 ----- -3.276 -3.033 -0.877 RESID 86 (A): 4.872 0.017 -2.519 -2.509 -0.078 2.610 RESID 87 (A): 1.931 -0.466 -1.408 -3.783 -2.020 -0.218 RESID 88 (Y): -1.096 -0.134 -3.236 -1.381 -2.387 -0.564 RESID 89 (V): 4.036 0.162 ----- -3.505 0.964 -0.050 RESID 90 (P): ----- -0.149 ----- -2.613 -0.369 ----- RESID 91 (L): -0.036 -0.288 ----- -3.140 -2.970 0.909 RESID 92 (P): ----- -0.108 -0.183 -2.018 -3.110 ----- RESID 93 (T): -0.365 -0.605 -2.610 -1.177 -3.921 -1.460 RESID 94 (Y): 1.401 -0.701 -2.191 -2.553 -1.346 -0.189 RESID 95 (H): -2.608 -0.220 -3.198 -5.859 -2.841 0.486 RESID 96 (N): 0.444 -0.168 -0.483 -2.527 -1.995 -0.908 RESID 97 (L): 1.073 -0.505 ----- -1.876 -3.247 0.009 RESID 98 (F): -1.643 0.012 ----- -0.552 -2.979 -0.174 RESID 99 (P): ----- -0.064 -1.004 -1.121 -2.962 ----- RESID 100 (D): -3.237 -0.168 -2.759 -4.708 -4.160 0.231 RESID 101 (S): 1.584 -0.319 -1.996 -2.583 -1.270 0.431 RESID 102 (M): 7.403 -1.075 -2.959 -0.683 -1.618 -0.353 RESID 103 (T): -5.667 -0.012 -4.088 -5.242 -3.989 -0.682 RESID 104 (A): -0.204 -0.107 -3.086 -2.458 -2.774 -1.108 RESID 105 (T): -4.248 0.157 -3.254 -3.477 -0.594 0.323 RESID 106 (Q): 1.738 0.095 -2.232 -2.903 -1.160 -0.170 RESID 107 (L): -0.988 -0.137 -3.319 -1.821 -4.683 -0.032 RESID 108 (L): -1.683 -0.198 -1.660 -3.297 -3.131 -0.177 RESID 109 (V): 2.065 -0.137 ----- -3.200 -2.205 -0.163 RESID 110 (P): ----- -0.303 -2.163 -2.667 -3.207 ----- RESID 111 (S): 5.417 -0.466 -2.737 -1.418 -4.324 0.579 RESID 112 (R): 1.442 -0.298 -3.758 -2.487 -2.986 -0.655 DATA CS_STAT_INFO N RMS: 3.089 ppm Count: 104 Average Difference: 0.089 +/- 3.103 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 105 Average Difference: 0.166 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 2.863 ppm Count: 99 Average Difference: 2.642 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 2.753 ppm Count: 111 Average Difference: 2.508 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 2.797 ppm Count: 105 Average Difference: 2.527 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 103 Average Difference: -0.006 +/- 0.574 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 121.463 4.256 RESID 2 (Q): HA 4.571 4.571 4.744 -0.173 RESID 2 (Q): CA 50.502 50.502 54.090 -3.588 RESID 2 (Q): CB 26.254 26.254 30.987 -4.733 RESID 2 (Q): H 8.471 8.471 8.200 0.271 RESID 3 (P): HA 4.311 4.311 4.411 -0.100 RESID 3 (P): C 173.634 173.634 175.818 -2.184 RESID 3 (P): CA 60.349 60.349 63.203 -2.854 RESID 3 (P): CB 29.678 29.678 30.963 -1.285 RESID 4 (L): N 122.253 122.253 125.719 -3.466 RESID 4 (L): HA 4.133 4.133 4.460 -0.327 RESID 4 (L): C 172.946 172.946 175.804 -2.858 RESID 4 (L): CA 51.900 51.900 54.323 -2.423 RESID 4 (L): CB 39.711 39.711 41.544 -1.833 RESID 4 (L): H 7.912 7.912 7.711 0.201 RESID 5 (A): N 122.619 122.619 126.569 -3.950 RESID 5 (A): HA 2.385 2.385 3.565 -1.180 RESID 5 (A): C 174.164 174.164 176.822 -2.658 RESID 5 (A): CA 49.205 49.205 51.777 -2.572 RESID 5 (A): CB 17.058 17.058 17.796 -0.738 RESID 5 (A): H 7.415 7.415 8.178 -0.763 RESID 6 (T): N 112.768 112.768 113.728 -0.960 RESID 6 (T): HA 4.393 4.393 4.469 -0.076 RESID 6 (T): C 168.908 168.908 175.648 -6.740 RESID 6 (T): CA 56.371 56.371 59.786 -3.416 RESID 6 (T): CB 68.874 68.874 70.704 -1.830 RESID 6 (T): H 6.601 6.601 7.566 -0.965 RESID 7 (Q): N 111.707 111.707 117.459 -5.752 RESID 7 (Q): HA 4.344 4.344 4.307 0.037 RESID 7 (Q): C 171.068 171.068 174.896 -3.828 RESID 7 (Q): CA 53.795 53.795 56.918 -3.123 RESID 7 (Q): CB 28.252 28.252 27.630 0.622 RESID 7 (Q): H 8.547 8.547 8.884 -0.337 RESID 8 (C): N 118.669 118.669 116.635 2.034 RESID 8 (C): HA 5.389 5.389 5.209 0.180 RESID 8 (C): C 171.026 171.026 173.677 -2.651 RESID 8 (C): CA 53.652 53.652 56.759 -3.107 RESID 8 (C): CB 29.416 29.416 31.349 -1.933 RESID 8 (C): H 8.558 8.558 7.353 1.205 RESID 9 (F): N 117.117 117.117 119.058 -1.941 RESID 9 (F): HA 5.369 5.369 5.308 0.061 RESID 9 (F): C 168.313 168.313 172.463 -4.150 RESID 9 (F): CA 53.341 53.341 55.513 -2.172 RESID 9 (F): CB 39.008 39.008 41.816 -2.808 RESID 9 (F): H 9.533 9.533 8.890 0.643 RESID 10 (Q): N 118.344 118.344 116.077 2.267 RESID 10 (Q): HA 5.063 5.063 4.826 0.237 RESID 10 (Q): C 173.280 173.280 173.979 -0.699 RESID 10 (Q): CA 50.242 50.242 54.045 -3.803 RESID 10 (Q): CB 30.263 30.263 32.167 -1.904 RESID 10 (Q): H 9.299 9.299 8.917 0.382 RESID 11 (L): N 128.664 128.664 121.797 6.867 RESID 11 (L): HA 5.474 5.474 5.120 0.354 RESID 11 (L): C 173.987 173.987 178.020 -4.033 RESID 11 (L): CA 50.153 50.153 53.404 -3.251 RESID 11 (L): CB 41.779 41.779 43.414 -1.635 RESID 11 (L): H 9.679 9.679 7.853 1.826 RESID 12 (S): N 115.661 115.661 113.736 1.925 RESID 12 (S): HA 4.877 4.877 4.421 0.456 RESID 12 (S): C 170.086 170.086 172.912 -2.826 RESID 12 (S): CA 54.698 54.698 58.939 -4.241 RESID 12 (S): CB 63.054 63.054 63.805 -0.751 RESID 12 (S): H 8.717 8.717 8.320 0.397 RESID 13 (N): N 114.812 114.812 118.053 -3.241 RESID 13 (N): HA 4.165 4.165 4.896 -0.731 RESID 13 (N): C 171.867 171.867 174.467 -2.600 RESID 13 (N): CA 51.269 51.269 53.328 -2.058 RESID 13 (N): CB 34.988 34.988 39.362 -4.374 RESID 13 (N): H 8.563 8.563 8.096 0.467 RESID 14 (M): N 113.100 113.100 118.149 -5.049 RESID 14 (M): HA 4.258 4.258 4.054 0.204 RESID 14 (M): C 171.935 171.935 174.791 -2.856 RESID 14 (M): CA 53.020 53.020 54.994 -1.974 RESID 14 (M): CB 29.746 29.746 32.748 -3.002 RESID 14 (M): H 8.261 8.261 7.839 0.422 RESID 15 (F): N 108.769 108.769 110.626 -1.857 RESID 15 (F): HA 4.485 4.485 4.720 -0.235 RESID 15 (F): C 170.024 170.024 172.741 -2.717 RESID 15 (F): CA 53.080 53.080 56.471 -3.390 RESID 15 (F): CB 36.300 36.300 39.552 -3.252 RESID 15 (F): H 6.804 6.804 7.109 -0.305 RESID 16 (N): N 117.922 117.922 118.437 -0.515 RESID 16 (N): HA 4.932 4.932 5.281 -0.349 RESID 16 (N): CA 47.510 47.510 50.246 -2.736 RESID 16 (N): CB 36.512 36.512 39.655 -3.143 RESID 16 (N): H 8.681 8.681 8.713 -0.032 RESID 17 (P): HA 4.102 4.102 4.551 -0.449 RESID 17 (P): C 174.773 174.773 176.852 -2.079 RESID 17 (P): CA 61.933 61.933 64.708 -2.775 RESID 17 (P): CB 29.557 29.557 32.427 -2.870 RESID 18 (Q): N 116.462 116.462 116.454 0.008 RESID 18 (Q): HA 4.146 4.146 4.373 -0.227 RESID 18 (Q): C 174.423 174.423 175.422 -0.999 RESID 18 (Q): CA 54.067 54.067 55.611 -1.544 RESID 18 (Q): CB 26.326 26.326 29.587 -3.261 RESID 18 (Q): H 7.934 7.934 8.076 -0.142 RESID 19 (T): N 112.362 112.362 116.939 -4.577 RESID 19 (T): HA 4.176 4.176 4.470 -0.294 RESID 19 (T): C 171.908 171.908 172.559 -0.651 RESID 19 (T): CA 59.509 59.509 62.256 -2.747 RESID 19 (T): CB 66.360 66.360 68.956 -2.596 RESID 19 (T): H 7.723 7.723 7.617 0.106 RESID 20 (E): N 120.326 120.326 122.517 -2.191 RESID 20 (E): HA 3.658 3.658 3.877 -0.219 RESID 20 (E): C 173.311 173.311 175.111 -1.800 RESID 20 (E): CA 53.164 53.164 54.003 -0.839 RESID 20 (E): CB 25.837 25.837 30.604 -4.767 RESID 20 (E): H 7.312 7.312 7.884 -0.572 RESID 21 (E): N 120.796 120.796 121.984 -1.188 RESID 21 (E): HA 4.162 4.162 4.206 -0.044 RESID 21 (E): C 173.747 173.747 176.370 -2.623 RESID 21 (E): CA 53.873 53.873 56.038 -2.165 RESID 21 (E): CB 28.445 28.445 30.330 -1.885 RESID 21 (E): H 8.011 8.011 7.979 0.032 RESID 22 (E): N 121.370 121.370 118.980 2.390 RESID 22 (E): HA 4.393 4.393 4.236 0.157 RESID 22 (E): C 173.536 173.536 176.771 -3.235 RESID 22 (E): CA 52.982 52.982 56.156 -3.174 RESID 22 (E): CB 28.012 28.012 30.030 -2.018 RESID 22 (E): H 8.039 8.039 8.282 -0.243 RESID 23 (V): N 123.340 123.340 120.711 2.629 RESID 23 (V): HA 3.901 3.901 3.885 0.016 RESID 23 (V): C 175.077 175.077 177.415 -2.338 RESID 23 (V): CA 61.540 61.540 64.793 -3.253 RESID 23 (V): CB 29.361 29.361 30.719 -1.358 RESID 23 (V): H 8.447 8.447 8.592 -0.145 RESID 24 (G): N 114.476 114.476 116.709 -2.233 RESID 24 (G): C 173.717 173.717 175.778 -2.061 RESID 24 (G): CA 42.667 42.667 44.913 -2.245 RESID 24 (G): H 9.087 9.087 8.508 0.579 RESID 25 (W): N 121.382 121.382 120.777 0.605 RESID 25 (W): HA 4.214 4.214 4.507 -0.293 RESID 25 (W): C 174.056 174.056 175.574 -1.518 RESID 25 (W): CA 56.093 56.093 58.222 -2.129 RESID 25 (W): CB 25.016 25.016 28.296 -3.280 RESID 26 (D): N 118.789 118.789 119.706 -0.917 RESID 26 (D): HA 3.261 3.261 4.218 -0.957 RESID 26 (D): C 174.709 174.709 177.670 -2.961 RESID 26 (D): CA 52.705 52.705 55.885 -3.180 RESID 26 (D): CB 34.503 34.503 39.524 -5.021 RESID 26 (D): H 7.939 7.939 7.228 0.711 RESID 27 (T): N 118.934 118.934 116.889 2.045 RESID 27 (T): HA 3.552 3.552 3.875 -0.323 RESID 27 (T): C 172.390 172.390 176.175 -3.785 RESID 27 (T): CA 63.307 63.307 66.995 -3.688 RESID 27 (T): CB 65.331 65.331 68.869 -3.538 RESID 27 (T): H 7.103 7.103 7.847 -0.744 RESID 28 (E): N 120.484 120.484 121.373 -0.889 RESID 28 (E): HA 3.978 3.978 4.101 -0.123 RESID 28 (E): C 175.447 175.447 178.635 -3.188 RESID 28 (E): CA 56.760 56.760 59.401 -2.641 RESID 28 (E): CB 26.418 26.418 29.242 -2.824 RESID 28 (E): H 7.473 7.473 7.866 -0.393 RESID 29 (I): N 116.961 116.961 119.427 -2.466 RESID 29 (I): HA 3.773 3.773 3.888 -0.115 RESID 29 (I): C 174.605 174.605 178.093 -3.488 RESID 29 (I): CA 61.243 61.243 64.656 -3.413 RESID 29 (I): CB 35.267 35.267 37.664 -2.397 RESID 29 (I): H 7.113 7.113 7.907 -0.794 RESID 30 (K): N 118.457 118.457 120.358 -1.901 RESID 30 (K): HA 3.430 3.430 3.923 -0.493 RESID 30 (K): C 174.886 174.886 178.360 -3.474 RESID 30 (K): CA 57.872 57.872 59.941 -2.069 RESID 30 (K): CB 29.680 29.680 32.044 -2.364 RESID 30 (K): H 7.480 7.480 7.762 -0.282 RESID 31 (D): N 118.630 118.630 120.009 -1.379 RESID 31 (D): HA 4.233 4.233 4.380 -0.147 RESID 31 (D): C 175.558 175.558 177.948 -2.390 RESID 31 (D): CA 55.137 55.137 56.735 -1.598 RESID 31 (D): CB 36.829 36.829 40.376 -3.547 RESID 31 (D): H 8.334 8.334 7.786 0.548 RESID 32 (D): N 120.576 120.576 119.313 1.263 RESID 32 (D): HA 4.277 4.277 4.393 -0.116 RESID 32 (D): C 176.966 176.966 178.412 -1.446 RESID 32 (D): CA 54.829 54.829 57.598 -2.769 RESID 32 (D): CB 37.331 37.331 40.958 -3.627 RESID 32 (D): H 8.189 8.189 8.111 0.078 RESID 33 (V): N 121.083 121.083 117.673 3.410 RESID 33 (V): HA 3.444 3.444 4.022 -0.578 RESID 33 (V): C 175.529 175.529 177.501 -1.972 RESID 33 (V): CA 64.511 64.511 64.521 -0.010 RESID 33 (V): CB 28.920 28.920 32.024 -3.104 RESID 33 (V): H 8.069 8.069 7.498 0.571 RESID 34 (I): N 122.145 122.145 121.644 0.501 RESID 34 (I): HA 3.272 3.272 3.580 -0.308 RESID 34 (I): C 174.723 174.723 177.710 -2.987 RESID 34 (I): CA 63.723 63.723 65.335 -1.612 RESID 34 (I): CB 35.949 35.949 37.446 -1.497 RESID 34 (I): H 8.887 8.887 7.639 1.248 RESID 35 (E): N 117.927 117.927 119.167 -1.240 RESID 35 (E): HA 3.830 3.830 3.951 -0.121 RESID 35 (E): C 176.747 176.747 179.053 -2.306 RESID 35 (E): CA 57.183 57.183 59.967 -2.784 RESID 35 (E): CB 26.969 26.969 29.371 -2.402 RESID 35 (E): H 8.565 8.565 8.302 0.263 RESID 36 (E): N 117.299 117.299 119.563 -2.264 RESID 36 (E): HA 4.012 4.012 4.142 -0.130 RESID 36 (E): C 176.604 176.604 179.336 -2.732 RESID 36 (E): CA 56.357 56.357 59.066 -2.709 RESID 36 (E): CB 26.612 26.612 28.771 -2.159 RESID 36 (E): H 7.523 7.523 7.842 -0.319 RESID 37 (C): N 116.308 116.308 119.045 -2.737 RESID 37 (C): HA 4.141 4.141 4.297 -0.156 RESID 37 (C): C 175.888 175.888 176.232 -0.344 RESID 37 (C): CA 61.915 61.915 64.494 -2.579 RESID 37 (C): CB 24.513 24.513 27.396 -2.884 RESID 37 (C): H 8.754 8.754 8.015 0.739 RESID 38 (N): N 121.598 121.598 116.300 5.298 RESID 38 (N): HA 4.452 4.452 4.633 -0.181 RESID 38 (N): C 174.340 174.340 176.308 -1.968 RESID 38 (N): CA 52.249 52.249 55.132 -2.883 RESID 38 (N): CB 34.488 34.488 38.407 -3.919 RESID 38 (N): H 8.800 8.800 8.134 0.666 RESID 39 (K): N 119.297 119.297 116.709 2.588 RESID 39 (K): HA 4.002 4.002 4.120 -0.118 RESID 39 (K): C 174.388 174.388 176.848 -2.460 RESID 39 (K): CA 55.239 55.239 57.600 -2.361 RESID 39 (K): CB 29.477 29.477 32.175 -2.697 RESID 39 (K): H 7.427 7.427 7.791 -0.364 RESID 40 (H): N 114.421 114.421 116.234 -1.813 RESID 40 (H): HA 4.896 4.896 4.777 0.119 RESID 40 (H): C 171.895 171.895 176.100 -4.205 RESID 40 (H): CA 51.758 51.758 57.487 -5.729 RESID 40 (H): CB 28.775 28.775 32.809 -4.034 RESID 40 (H): H 7.453 7.453 7.550 -0.097 RESID 41 (G): N 106.587 106.587 104.828 1.759 RESID 41 (G): C 171.376 171.376 173.879 -2.503 RESID 41 (G): CA 42.388 42.388 45.500 -3.112 RESID 41 (G): H 7.599 7.599 8.578 -0.979 RESID 42 (G): N 107.066 107.066 108.772 -1.706 RESID 42 (G): C 169.120 169.120 172.311 -3.191 RESID 42 (G): CA 41.518 41.518 44.794 -3.276 RESID 42 (G): H 7.942 7.942 7.790 0.152 RESID 43 (V): N 114.640 114.640 119.879 -5.239 RESID 43 (V): HA 4.527 4.527 4.514 0.013 RESID 43 (V): C 169.861 169.861 174.708 -4.847 RESID 43 (V): CA 58.404 58.404 59.795 -1.391 RESID 43 (V): CB 31.692 31.692 34.744 -3.052 RESID 43 (V): H 8.679 8.679 8.543 0.136 RESID 44 (I): N 115.792 115.792 121.506 -5.714 RESID 44 (I): HA 4.918 4.918 4.911 0.007 RESID 44 (I): C 172.246 172.246 174.876 -2.630 RESID 44 (I): CA 57.770 57.770 60.675 -2.905 RESID 44 (I): CB 37.197 37.197 39.582 -2.385 RESID 44 (I): H 8.587 8.587 8.538 0.049 RESID 45 (H): N 122.684 122.684 117.997 4.687 RESID 45 (H): HA 4.426 4.426 4.826 -0.400 RESID 45 (H): C 168.452 168.452 173.030 -4.578 RESID 45 (H): CA 55.548 55.548 56.093 -0.545 RESID 45 (H): CB 31.632 31.632 34.277 -2.645 RESID 45 (H): H 7.791 7.791 7.789 0.002 RESID 46 (I): N 123.917 123.917 124.556 -0.639 RESID 46 (I): HA 5.120 5.120 4.684 0.436 RESID 46 (I): C 170.171 170.171 173.689 -3.518 RESID 46 (I): CA 56.063 56.063 59.925 -3.862 RESID 46 (I): CB 39.753 39.753 42.202 -2.449 RESID 46 (I): H 7.391 7.391 8.374 -0.983 RESID 47 (Y): N 125.750 125.750 127.722 -1.972 RESID 47 (Y): HA 4.370 4.370 4.733 -0.363 RESID 47 (Y): C 171.029 171.029 173.019 -1.990 RESID 47 (Y): CA 54.800 54.800 57.191 -2.391 RESID 47 (Y): CB 39.851 39.851 40.145 -0.294 RESID 47 (Y): H 9.055 9.055 8.675 0.380 RESID 48 (V): N 129.720 129.720 128.144 1.576 RESID 48 (V): HA 3.869 3.869 3.916 -0.047 RESID 48 (V): C 170.949 170.949 174.137 -3.188 RESID 48 (V): CA 59.328 59.328 61.994 -2.666 RESID 48 (V): CB 29.022 29.022 32.486 -3.465 RESID 48 (V): H 8.290 8.290 8.118 0.172 RESID 49 (D): N 125.287 125.287 128.939 -3.652 RESID 49 (D): HA 4.703 4.703 4.542 0.161 RESID 49 (D): C 173.851 173.851 176.458 -2.607 RESID 49 (D): CA 50.349 50.349 52.093 -1.744 RESID 49 (D): CB 38.139 38.139 42.176 -4.037 RESID 49 (D): H 8.274 8.274 7.942 0.332 RESID 50 (K): N 125.099 125.099 126.040 -0.941 RESID 50 (K): HA 4.096 4.096 4.188 -0.092 RESID 50 (K): C 173.120 173.120 178.290 -5.170 RESID 50 (K): CA 56.284 56.284 59.248 -2.964 RESID 50 (K): CB 29.763 29.763 32.436 -2.673 RESID 50 (K): H 8.090 8.090 8.693 -0.603 RESID 51 (N): N 114.422 114.422 116.836 -2.414 RESID 51 (N): HA 4.931 4.931 4.663 0.268 RESID 51 (N): C 172.685 172.685 175.351 -2.666 RESID 51 (N): CA 50.744 50.744 53.945 -3.201 RESID 51 (N): CB 37.036 37.036 38.542 -1.506 RESID 51 (N): H 8.272 8.272 8.152 0.120 RESID 52 (S): N 115.013 115.013 114.935 0.078 RESID 52 (S): HA 4.410 4.410 4.376 0.034 RESID 52 (S): C 172.628 172.628 174.445 -1.817 RESID 52 (S): CA 55.035 55.035 59.487 -4.452 RESID 52 (S): CB 61.604 61.604 64.321 -2.717 RESID 52 (S): H 7.920 7.920 7.716 0.204 RESID 53 (A): N 129.163 129.163 125.138 4.025 RESID 53 (A): HA 4.088 4.088 4.294 -0.206 RESID 53 (A): C 175.951 175.951 177.966 -2.015 RESID 53 (A): CA 51.409 51.409 54.134 -2.725 RESID 53 (A): CB 15.878 15.878 19.314 -3.436 RESID 53 (A): H 8.837 8.837 8.657 0.180 RESID 54 (Q): N 113.081 113.081 115.937 -2.856 RESID 54 (Q): HA 4.202 4.202 4.319 -0.117 RESID 54 (Q): C 173.388 173.388 175.529 -2.141 RESID 54 (Q): CA 52.993 52.993 54.724 -1.731 RESID 54 (Q): CB 26.360 26.360 30.712 -4.352 RESID 54 (Q): H 7.836 7.836 7.753 0.083 RESID 55 (G): N 108.967 108.967 108.296 0.671 RESID 55 (G): CA 45.087 45.087 43.888 1.199 RESID 55 (G): H 7.191 7.191 7.687 -0.496 RESID 56 (N): N 114.505 114.505 117.958 -3.453 RESID 56 (N): HA 5.520 5.520 4.949 0.571 RESID 56 (N): C 172.166 172.166 174.319 -2.153 RESID 56 (N): CA 50.462 50.462 52.879 -2.417 RESID 56 (N): CB 38.400 38.400 40.517 -2.117 RESID 56 (N): H 7.614 7.614 7.997 -0.383 RESID 57 (V): N 119.859 119.859 119.470 0.389 RESID 57 (V): HA 4.692 4.692 4.607 0.085 RESID 57 (V): C 170.667 170.667 173.428 -2.761 RESID 57 (V): CA 58.163 58.163 59.941 -1.778 RESID 57 (V): CB 33.663 33.663 35.574 -1.911 RESID 57 (V): H 8.354 8.354 7.827 0.527 RESID 58 (Y): N 128.478 128.478 122.500 5.978 RESID 58 (Y): HA 4.937 4.937 4.699 0.238 RESID 58 (Y): C 170.605 170.605 174.519 -3.914 RESID 58 (Y): CA 55.354 55.354 57.206 -1.852 RESID 58 (Y): CB 37.775 37.775 41.074 -3.299 RESID 58 (Y): H 9.275 9.275 8.653 0.622 RESID 59 (V): N 123.117 123.117 122.012 1.105 RESID 59 (V): HA 4.462 4.462 4.647 -0.185 RESID 59 (V): C 170.875 170.875 173.899 -3.024 RESID 59 (V): CA 58.527 58.527 60.070 -1.543 RESID 59 (V): CB 32.611 32.611 35.601 -2.990 RESID 59 (V): H 8.860 8.860 8.918 -0.058 RESID 60 (K): N 123.266 123.266 125.262 -1.996 RESID 60 (K): HA 4.745 4.745 4.889 -0.144 RESID 60 (K): C 173.399 173.399 175.163 -1.764 RESID 60 (K): CA 52.207 52.207 55.140 -2.933 RESID 60 (K): CB 34.244 34.244 35.861 -1.617 RESID 60 (K): H 8.668 8.668 8.555 0.113 RESID 61 (C): N 125.267 125.267 126.071 -0.804 RESID 61 (C): HA 4.740 4.740 4.770 -0.030 RESID 61 (C): CA 56.393 56.393 56.473 -0.080 RESID 61 (C): CB 27.416 27.416 28.486 -1.071 RESID 61 (C): H 9.207 9.207 9.034 0.173 RESID 62 (P): HA 4.266 4.266 4.470 -0.204 RESID 62 (P): C 171.443 171.443 175.984 -4.541 RESID 62 (P): CA 61.167 61.167 64.053 -2.886 RESID 62 (P): CB 29.450 29.450 32.285 -2.835 RESID 63 (S): N 108.558 108.558 113.116 -4.558 RESID 63 (S): HA 4.606 4.606 4.717 -0.111 RESID 63 (S): C 171.147 171.147 174.465 -3.318 RESID 63 (S): CA 53.259 53.259 56.913 -3.654 RESID 63 (S): CB 63.378 63.378 66.663 -3.285 RESID 63 (S): H 6.990 6.990 7.701 -0.711 RESID 64 (I): N 122.885 122.885 124.036 -1.151 RESID 64 (I): HA 3.462 3.462 3.797 -0.335 RESID 64 (I): C 174.204 174.204 177.613 -3.409 RESID 64 (I): CA 62.955 62.955 65.232 -2.277 RESID 64 (I): CB 35.297 35.297 37.924 -2.627 RESID 64 (I): H 8.786 8.786 8.807 -0.021 RESID 65 (A): N 120.653 120.653 123.107 -2.454 RESID 65 (A): HA 3.890 3.890 3.911 -0.021 RESID 65 (A): C 177.926 177.926 179.171 -1.245 RESID 65 (A): CA 52.772 52.772 55.335 -2.563 RESID 65 (A): CB 15.552 15.552 17.769 -2.217 RESID 65 (A): H 8.287 8.287 8.411 -0.124 RESID 66 (A): N 119.802 119.802 121.243 -1.441 RESID 66 (A): HA 4.344 4.344 3.947 0.397 RESID 66 (A): C 176.063 176.063 179.148 -3.085 RESID 66 (A): CA 52.108 52.108 54.880 -2.772 RESID 66 (A): CB 16.106 16.106 18.270 -2.164 RESID 66 (A): H 7.952 7.952 7.832 0.120 RESID 67 (A): N 121.626 121.626 122.016 -0.390 RESID 67 (A): HA 4.398 4.398 3.937 0.461 RESID 67 (A): C 175.824 175.824 179.374 -3.550 RESID 67 (A): CA 53.135 53.135 54.706 -1.571 RESID 67 (A): CB 17.020 17.020 18.429 -1.409 RESID 67 (A): H 7.332 7.332 7.377 -0.045 RESID 68 (I): N 117.793 117.793 120.135 -2.342 RESID 68 (I): HA 4.185 4.185 3.706 0.479 RESID 68 (I): C 176.163 176.163 178.281 -2.118 RESID 68 (I): CA 61.323 61.323 65.332 -4.009 RESID 68 (I): CB 36.657 36.657 37.868 -1.211 RESID 68 (I): H 8.655 8.655 8.418 0.237 RESID 69 (A): N 119.051 119.051 120.649 -1.598 RESID 69 (A): HA 3.836 3.836 3.791 0.045 RESID 69 (A): C 177.325 177.325 179.064 -1.739 RESID 69 (A): CA 51.781 51.781 54.814 -3.033 RESID 69 (A): CB 15.767 15.767 17.903 -2.136 RESID 69 (A): H 7.377 7.377 7.648 -0.271 RESID 70 (A): N 121.378 121.378 121.818 -0.440 RESID 70 (A): HA 3.544 3.544 3.912 -0.368 RESID 70 (A): C 176.012 176.012 179.214 -3.202 RESID 70 (A): CA 52.966 52.966 54.485 -1.519 RESID 70 (A): CB 16.740 16.740 18.009 -1.269 RESID 70 (A): H 7.798 7.798 7.489 0.309 RESID 71 (V): N 119.944 119.944 118.530 1.414 RESID 71 (V): HA 2.524 2.524 3.094 -0.570 RESID 71 (V): C 175.408 175.408 177.912 -2.504 RESID 71 (V): CA 64.993 64.993 66.913 -1.920 RESID 71 (V): CB 28.184 28.184 30.823 -2.639 RESID 71 (V): H 8.662 8.662 7.734 0.928 RESID 72 (N): N 114.981 114.981 116.097 -1.116 RESID 72 (N): HA 4.244 4.244 4.388 -0.144 RESID 72 (N): C 174.490 174.490 176.107 -1.617 RESID 72 (N): CA 52.776 52.776 55.771 -2.995 RESID 72 (N): CB 35.394 35.394 38.564 -3.170 RESID 72 (N): H 8.061 8.061 7.956 0.105 RESID 73 (A): N 120.308 120.308 121.326 -1.018 RESID 73 (A): HA 4.162 4.162 4.227 -0.065 RESID 73 (A): C 176.245 176.245 178.755 -2.510 RESID 73 (A): CA 51.058 51.058 54.239 -3.181 RESID 73 (A): CB 17.457 17.457 19.326 -1.869 RESID 73 (A): H 7.230 7.230 7.281 -0.051 RESID 74 (L): N 118.156 118.156 116.243 1.913 RESID 74 (L): HA 4.021 4.021 4.101 -0.080 RESID 74 (L): C 173.863 173.863 177.522 -3.659 RESID 74 (L): CA 53.853 53.853 56.499 -2.646 RESID 74 (L): CB 41.552 41.552 42.663 -1.111 RESID 74 (L): H 7.856 7.856 7.758 0.098 RESID 75 (H): N 117.126 117.126 118.541 -1.415 RESID 75 (H): HA 3.830 3.830 4.245 -0.415 RESID 75 (H): C 174.851 174.851 176.358 -1.507 RESID 75 (H): CA 56.621 56.621 58.245 -1.625 RESID 75 (H): CB 28.299 28.299 29.416 -1.117 RESID 75 (H): H 8.434 8.434 8.109 0.325 RESID 76 (G): N 116.761 116.761 116.402 0.359 RESID 76 (G): CA 42.221 42.221 44.830 -2.609 RESID 76 (G): H 8.418 8.418 8.663 -0.245 RESID 77 (R): N 120.430 120.430 120.242 0.188 RESID 77 (R): HA 4.248 4.248 4.325 -0.077 RESID 77 (R): C 173.536 173.536 175.134 -1.598 RESID 77 (R): CA 53.029 53.029 56.409 -3.380 RESID 77 (R): CB 29.058 29.058 31.552 -2.494 RESID 77 (R): H 7.385 7.385 7.570 -0.185 RESID 78 (W): N 122.989 122.989 123.317 -0.328 RESID 78 (W): HA 4.941 4.941 4.948 -0.007 RESID 78 (W): C 173.888 173.888 175.983 -2.095 RESID 78 (W): CA 54.234 54.234 57.445 -3.211 RESID 78 (W): CB 26.923 26.923 30.757 -3.834 RESID 78 (W): H 8.463 8.463 8.430 0.033 RESID 79 (F): N 126.899 126.899 123.790 3.109 RESID 79 (F): HA 4.637 4.637 4.740 -0.103 RESID 79 (F): C 171.696 171.696 177.386 -5.690 RESID 79 (F): CA 54.624 54.624 57.157 -2.533 RESID 79 (F): CB 39.577 39.577 41.373 -1.796 RESID 79 (F): H 9.500 9.500 9.166 0.334 RESID 80 (A): N 130.285 130.285 123.897 6.388 RESID 80 (A): HA 3.705 3.705 4.179 -0.474 RESID 80 (A): C 174.560 174.560 177.185 -2.625 RESID 80 (A): CA 49.993 49.993 53.936 -3.943 RESID 80 (A): CB 14.479 14.479 17.674 -3.195 RESID 80 (A): H 8.840 8.840 8.167 0.673 RESID 81 (G): N 102.771 102.771 104.394 -1.623 RESID 81 (G): C 171.087 171.087 173.400 -2.313 RESID 81 (G): CA 42.891 42.891 45.252 -2.361 RESID 81 (G): H 8.268 8.268 8.396 -0.128 RESID 82 (K): N 120.307 120.307 117.616 2.691 RESID 82 (K): HA 4.469 4.469 4.645 -0.176 RESID 82 (K): C 170.688 170.688 173.600 -2.912 RESID 82 (K): CA 52.029 52.029 55.253 -3.224 RESID 82 (K): CB 32.776 32.776 33.978 -1.202 RESID 82 (K): H 7.791 7.791 7.941 -0.150 RESID 83 (M): N 121.212 121.212 120.013 1.199 RESID 83 (M): HA 3.871 3.871 4.055 -0.184 RESID 83 (M): C 173.474 173.474 174.761 -1.287 RESID 83 (M): CA 51.968 51.968 54.702 -2.734 RESID 83 (M): CB 30.275 30.275 33.419 -3.144 RESID 83 (M): H 7.953 7.953 8.192 -0.239 RESID 84 (I): N 128.512 128.512 125.222 3.290 RESID 84 (I): HA 4.230 4.230 4.268 -0.038 RESID 84 (I): C 173.459 173.459 174.695 -1.236 RESID 84 (I): CA 58.832 58.832 58.869 -0.037 RESID 84 (I): CB 36.088 36.088 38.301 -2.213 RESID 84 (I): H 8.683 8.683 8.813 -0.130 RESID 85 (T): N 115.456 115.456 117.113 -1.657 RESID 85 (T): HA 4.825 4.825 4.971 -0.146 RESID 85 (T): CA 56.520 56.520 60.934 -4.414 RESID 85 (T): CB 68.803 68.803 70.989 -2.186 RESID 85 (T): H 7.318 7.318 8.136 -0.818 RESID 86 (A): N 128.004 128.004 128.793 -0.789 RESID 86 (A): HA 5.542 5.542 5.463 0.079 RESID 86 (A): C 173.070 173.070 175.613 -2.543 RESID 86 (A): CA 47.491 47.491 49.933 -2.442 RESID 86 (A): CB 22.241 22.241 21.630 0.611 RESID 86 (A): H 10.712 10.712 8.064 2.648 RESID 87 (A): N 122.902 122.902 120.393 2.509 RESID 87 (A): HA 4.499 4.499 4.843 -0.344 RESID 87 (A): C 173.781 173.781 174.997 -1.216 RESID 87 (A): CA 47.989 47.989 51.718 -3.729 RESID 87 (A): CB 19.981 19.981 21.527 -1.546 RESID 87 (A): H 8.413 8.413 8.263 0.150 RESID 88 (Y): N 120.267 120.267 119.769 0.498 RESID 88 (Y): HA 4.723 4.723 5.009 -0.286 RESID 88 (Y): C 173.615 173.615 176.602 -2.987 RESID 88 (Y): CA 57.556 57.556 58.150 -0.594 RESID 88 (Y): CB 36.474 36.474 39.942 -3.468 RESID 88 (Y): H 8.311 8.311 8.575 -0.264 RESID 89 (V): N 123.298 123.298 117.566 5.732 RESID 89 (V): HA 4.696 4.696 4.793 -0.097 RESID 89 (V): CA 55.899 55.899 58.466 -2.567 RESID 89 (V): CB 33.445 33.445 32.819 0.625 RESID 89 (V): H 8.420 8.420 8.595 -0.175 RESID 90 (P): HA 4.450 4.450 4.725 -0.275 RESID 90 (P): CA 60.310 60.310 62.762 -2.452 RESID 90 (P): CB 30.489 30.489 32.191 -1.702 RESID 91 (L): N 126.649 126.649 126.776 -0.127 RESID 91 (L): HA 3.975 3.975 4.202 -0.227 RESID 91 (L): CA 56.691 56.691 59.989 -3.298 RESID 91 (L): CB 37.139 37.139 39.733 -2.594 RESID 91 (L): H 8.997 8.997 8.903 0.094 RESID 92 (P): HA 4.211 4.211 4.338 -0.127 RESID 92 (P): C 177.175 177.175 178.407 -1.232 RESID 92 (P): CA 63.104 63.104 65.883 -2.779 RESID 92 (P): CB 27.973 27.973 31.117 -3.144 RESID 93 (T): N 112.839 112.839 115.819 -2.980 RESID 93 (T): HA 3.827 3.827 4.144 -0.317 RESID 93 (T): C 172.669 172.669 176.386 -3.717 RESID 93 (T): CA 63.096 63.096 66.800 -3.704 RESID 93 (T): CB 65.968 65.968 68.470 -2.502 RESID 93 (T): H 6.528 6.528 7.641 -1.113 RESID 94 (Y): N 125.195 125.195 123.278 1.917 RESID 94 (Y): HA 3.515 3.515 4.197 -0.682 RESID 94 (Y): C 174.953 174.953 177.613 -2.660 RESID 94 (Y): CA 60.012 60.012 62.246 -2.234 RESID 94 (Y): CB 37.588 37.588 38.750 -1.162 RESID 94 (Y): H 8.263 8.263 8.364 -0.101 RESID 95 (H): N 114.994 114.994 117.793 -2.799 RESID 95 (H): HA 4.187 4.187 4.439 -0.252 RESID 95 (H): C 173.780 173.780 177.071 -3.291 RESID 95 (H): CA 53.471 53.471 58.348 -4.877 RESID 95 (H): CB 26.528 26.528 29.343 -2.815 RESID 95 (H): H 8.529 8.529 8.224 0.305 RESID 96 (N): N 116.599 116.599 116.177 0.422 RESID 96 (N): HA 4.315 4.315 4.527 -0.212 RESID 96 (N): C 175.849 175.849 176.547 -0.698 RESID 96 (N): CA 52.814 52.814 55.358 -2.544 RESID 96 (N): CB 36.453 36.453 38.627 -2.174 RESID 96 (N): H 7.343 7.343 7.988 -0.645 RESID 97 (L): N 119.316 119.316 118.266 1.050 RESID 97 (L): HA 3.406 3.406 3.938 -0.532 RESID 97 (L): CA 54.399 54.399 56.127 -1.728 RESID 97 (L): CB 39.614 39.614 42.677 -3.063 RESID 97 (L): H 7.299 7.299 7.201 0.098 RESID 98 (F): N 113.688 113.688 115.845 -2.157 RESID 98 (F): HA 4.696 4.696 4.875 -0.179 RESID 98 (F): CA 54.399 54.399 54.611 -0.213 RESID 98 (F): CB 35.380 35.380 37.983 -2.603 RESID 98 (F): H 7.795 7.795 7.866 -0.071 RESID 99 (P): HA 4.430 4.430 4.149 0.281 RESID 99 (P): C 176.469 176.469 178.229 -1.760 RESID 99 (P): CA 63.174 63.174 65.417 -2.243 RESID 99 (P): CB 28.822 28.822 31.647 -2.825 RESID 100 (D): N 115.482 115.482 117.865 -2.383 RESID 100 (D): HA 4.306 4.306 4.404 -0.098 RESID 100 (D): C 174.886 174.886 178.647 -3.761 RESID 100 (D): CA 53.064 53.064 57.452 -4.388 RESID 100 (D): CB 36.736 36.736 40.116 -3.380 RESID 100 (D): H 8.897 8.897 8.974 -0.077 RESID 101 (S): N 114.743 114.743 115.415 -0.672 RESID 101 (S): HA 3.876 3.876 4.366 -0.490 RESID 101 (S): C 173.539 173.539 176.277 -2.738 RESID 101 (S): CA 58.183 58.183 60.912 -2.729 RESID 101 (S): CB 61.403 61.403 63.232 -1.829 RESID 101 (S): H 8.057 8.057 7.728 0.330 RESID 102 (M): N 122.103 122.103 119.910 2.193 RESID 102 (M): HA 3.340 3.340 4.579 -1.239 RESID 102 (M): C 174.488 174.488 176.317 -1.829 RESID 102 (M): CA 56.606 56.606 57.962 -1.356 RESID 102 (M): CB 31.312 31.312 32.473 -1.161 RESID 102 (M): H 7.319 7.319 8.416 -1.097 RESID 103 (T): N 104.780 104.780 109.721 -4.941 RESID 103 (T): HA 4.318 4.318 4.581 -0.263 RESID 103 (T): C 171.121 171.121 174.111 -2.990 RESID 103 (T): CA 57.203 57.203 60.927 -3.724 RESID 103 (T): CB 65.753 65.753 69.480 -3.727 RESID 103 (T): H 7.216 7.216 7.543 -0.327 RESID 104 (A): N 125.795 125.795 126.326 -0.531 RESID 104 (A): HA 4.347 4.347 4.295 0.052 RESID 104 (A): C 174.370 174.370 177.505 -3.135 RESID 104 (A): CA 50.244 50.244 52.880 -2.636 RESID 104 (A): CB 16.077 16.077 18.062 -1.986 RESID 104 (A): H 6.605 6.605 7.334 -0.729 RESID 105 (T): N 111.482 111.482 116.370 -4.888 RESID 105 (T): HA 4.390 4.390 4.340 0.050 RESID 105 (T): C 171.563 171.563 173.880 -2.317 RESID 105 (T): CA 58.977 58.977 62.880 -3.904 RESID 105 (T): CB 68.537 68.537 69.124 -0.587 RESID 105 (T): H 8.698 8.698 8.102 0.596 RESID 106 (Q): N 123.003 123.003 119.868 3.135 RESID 106 (Q): HA 4.294 4.294 4.567 -0.273 RESID 106 (Q): C 172.973 172.973 174.685 -1.712 RESID 106 (Q): CA 52.710 52.710 53.952 -1.242 RESID 106 (Q): CB 27.282 27.282 29.373 -2.091 RESID 106 (Q): H 7.944 7.944 7.741 0.203 RESID 107 (L): N 124.765 124.765 125.858 -1.093 RESID 107 (L): HA 4.328 4.328 4.570 -0.242 RESID 107 (L): C 174.110 174.110 177.153 -3.043 RESID 107 (L): CA 52.798 52.798 55.420 -2.622 RESID 107 (L): CB 37.829 37.829 42.742 -4.913 RESID 107 (L): H 8.390 8.390 8.651 -0.261 RESID 108 (L): N 122.332 122.332 120.722 1.610 RESID 108 (L): HA 4.259 4.259 4.779 -0.520 RESID 108 (L): C 173.870 173.870 175.243 -1.373 RESID 108 (L): CA 52.092 52.092 54.318 -2.226 RESID 108 (L): CB 39.253 39.253 43.471 -4.218 RESID 108 (L): H 8.480 8.480 8.527 -0.048 RESID 109 (V): N 115.421 115.421 113.703 1.718 RESID 109 (V): HA 4.444 4.444 4.594 -0.150 RESID 109 (V): CA 55.640 55.640 58.785 -3.145 RESID 109 (V): CB 31.153 31.153 33.212 -2.059 RESID 109 (V): H 8.007 8.007 8.139 -0.132 RESID 110 (P): HA 4.361 4.361 4.747 -0.386 RESID 110 (P): C 173.778 173.778 175.702 -1.924 RESID 110 (P): CA 59.737 59.737 62.306 -2.569 RESID 110 (P): CB 29.710 29.710 33.146 -3.436 RESID 111 (S): N 120.434 120.434 115.170 5.264 RESID 111 (S): HA 4.139 4.139 4.569 -0.430 RESID 111 (S): C 172.475 172.475 174.626 -2.151 RESID 111 (S): CA 57.674 57.674 58.876 -1.202 RESID 111 (S): CB 60.580 60.580 65.441 -4.861 RESID 111 (S): H 9.945 9.945 9.129 0.816 RESID 112 (R): N 121.013 121.013 122.114 -1.101 RESID 112 (R): HA 4.253 4.253 4.594 -0.341 RESID 112 (R): C 172.216 172.216 174.063 -1.847 RESID 112 (R): CA 53.071 53.071 55.922 -2.851 RESID 112 (R): CB 27.963 27.963 32.027 -4.064 RESID 112 (R): H 7.861 7.861 8.491 -0.630 N HA C CA CB H RESID 3 (P): ----- -0.100 -2.184 -2.854 -1.285 ----- RESID 4 (L): -3.466 -0.327 -2.858 -2.423 -1.833 0.201 RESID 5 (A): -3.950 -1.180 -2.658 -2.572 -0.738 -0.763 RESID 6 (T): -0.960 -0.076 -6.740 -3.416 -1.830 -0.965 RESID 7 (Q): -5.752 0.037 -3.828 -3.123 0.622 -0.337 RESID 8 (C): 2.034 0.180 -2.651 -3.107 -1.933 1.205 RESID 9 (F): -1.941 0.061 -4.150 -2.172 -2.808 0.643 RESID 10 (Q): 2.267 0.237 -0.699 -3.803 -1.904 0.382 RESID 11 (L): 6.867 0.354 -4.033 -3.251 -1.635 1.826 RESID 12 (S): 1.925 0.456 -2.826 -4.241 -0.751 0.397 RESID 13 (N): -3.241 -0.731 -2.600 -2.058 -4.374 0.467 RESID 14 (M): -5.049 0.204 -2.856 -1.974 -3.002 0.422 RESID 15 (F): -1.857 -0.235 -2.717 -3.390 -3.252 -0.305 RESID 16 (N): -0.515 -0.349 ----- -2.736 -3.143 -0.032 RESID 17 (P): ----- -0.449 -2.079 -2.775 -2.870 ----- RESID 18 (Q): 0.008 -0.227 -0.999 -1.544 -3.261 -0.142 RESID 19 (T): -4.577 -0.294 -0.651 -2.747 -2.596 0.106 RESID 20 (E): -2.191 -0.219 -1.800 -0.839 -4.767 -0.572 RESID 21 (E): -1.188 -0.044 -2.623 -2.165 -1.885 0.032 RESID 22 (E): 2.390 0.157 -3.235 -3.174 -2.018 -0.243 RESID 23 (V): 2.629 0.016 -2.338 -3.253 -1.358 -0.145 RESID 24 (G): -2.233 ----- -2.061 -2.245 ----- 0.579 RESID 25 (W): 0.605 -0.293 -1.518 -2.129 -3.280 ----- RESID 26 (D): -0.917 -0.957 -2.961 -3.180 -5.021 0.711 RESID 27 (T): 2.045 -0.323 -3.785 -3.688 -3.538 -0.744 RESID 28 (E): -0.889 -0.123 -3.188 -2.641 -2.824 -0.393 RESID 29 (I): -2.466 -0.115 -3.488 -3.413 -2.397 -0.794 RESID 30 (K): -1.901 -0.493 -3.474 -2.069 -2.364 -0.282 RESID 31 (D): -1.379 -0.147 -2.390 -1.598 -3.547 0.548 RESID 32 (D): 1.263 -0.116 -1.446 -2.769 -3.627 0.078 RESID 33 (V): 3.410 -0.578 -1.972 -0.010 -3.104 0.571 RESID 34 (I): 0.501 -0.308 -2.987 -1.612 -1.497 1.248 RESID 35 (E): -1.240 -0.121 -2.306 -2.784 -2.402 0.263 RESID 36 (E): -2.264 -0.130 -2.732 -2.709 -2.159 -0.319 RESID 37 (C): -2.737 -0.156 -0.344 -2.579 -2.884 0.739 RESID 38 (N): 5.298 -0.181 -1.968 -2.883 -3.919 0.666 RESID 39 (K): 2.588 -0.118 -2.460 -2.361 -2.697 -0.364 RESID 40 (H): -1.813 0.119 -4.205 -5.729 -4.034 -0.097 RESID 41 (G): 1.759 ----- -2.503 -3.112 ----- -0.979 RESID 42 (G): -1.706 ----- -3.191 -3.276 ----- 0.152 RESID 43 (V): -5.239 0.013 -4.847 -1.391 -3.052 0.136 RESID 44 (I): -5.714 0.007 -2.630 -2.905 -2.385 0.049 RESID 45 (H): 4.687 -0.400 -4.578 -0.545 -2.645 0.002 RESID 46 (I): -0.639 0.436 -3.518 -3.862 -2.449 -0.983 RESID 47 (Y): -1.972 -0.363 -1.990 -2.391 -0.294 0.380 RESID 48 (V): 1.576 -0.047 -3.188 -2.666 -3.465 0.172 RESID 49 (D): -3.652 0.161 -2.607 -1.744 -4.037 0.332 RESID 50 (K): -0.941 -0.092 -5.170 -2.964 -2.673 -0.603 RESID 51 (N): -2.414 0.268 -2.666 -3.201 -1.506 0.120 RESID 52 (S): 0.078 0.034 -1.817 -4.452 -2.717 0.204 RESID 53 (A): 4.025 -0.206 -2.015 -2.725 -3.436 0.180 RESID 54 (Q): -2.856 -0.117 -2.141 -1.731 -4.352 0.083 RESID 55 (G): 0.671 ----- ----- 1.199 ----- -0.496 RESID 56 (N): -3.453 0.571 -2.153 -2.417 -2.117 -0.383 RESID 57 (V): 0.389 0.085 -2.761 -1.778 -1.911 0.527 RESID 58 (Y): 5.978 0.238 -3.914 -1.852 -3.299 0.622 RESID 59 (V): 1.105 -0.185 -3.024 -1.543 -2.990 -0.058 RESID 60 (K): -1.996 -0.144 -1.764 -2.933 -1.617 0.113 RESID 61 (C): -0.804 -0.030 ----- -0.080 -1.071 0.173 RESID 62 (P): ----- -0.204 -4.541 -2.886 -2.835 ----- RESID 63 (S): -4.558 -0.111 -3.318 -3.654 -3.285 -0.711 RESID 64 (I): -1.151 -0.335 -3.409 -2.277 -2.627 -0.021 RESID 65 (A): -2.454 -0.021 -1.245 -2.563 -2.217 -0.124 RESID 66 (A): -1.441 0.397 -3.085 -2.772 -2.164 0.120 RESID 67 (A): -0.390 0.461 -3.550 -1.571 -1.409 -0.045 RESID 68 (I): -2.342 0.479 -2.118 -4.009 -1.211 0.237 RESID 69 (A): -1.598 0.045 -1.739 -3.033 -2.136 -0.271 RESID 70 (A): -0.440 -0.368 -3.202 -1.519 -1.269 0.309 RESID 71 (V): 1.414 -0.570 -2.504 -1.920 -2.639 0.928 RESID 72 (N): -1.116 -0.144 -1.617 -2.995 -3.170 0.105 RESID 73 (A): -1.018 -0.065 -2.510 -3.181 -1.869 -0.051 RESID 74 (L): 1.913 -0.080 -3.659 -2.646 -1.111 0.098 RESID 75 (H): -1.415 -0.415 -1.507 -1.625 -1.117 0.325 RESID 76 (G): 0.359 ----- ----- -2.609 ----- -0.245 RESID 77 (R): 0.188 -0.077 -1.598 -3.380 -2.494 -0.185 RESID 78 (W): -0.328 -0.007 -2.095 -3.211 -3.834 0.033 RESID 79 (F): 3.109 -0.103 -5.690 -2.533 -1.796 0.334 RESID 80 (A): 6.388 -0.474 -2.625 -3.943 -3.195 0.673 RESID 81 (G): -1.623 ----- -2.313 -2.361 ----- -0.128 RESID 82 (K): 2.691 -0.176 -2.912 -3.224 -1.202 -0.150 RESID 83 (M): 1.199 -0.184 -1.287 -2.734 -3.144 -0.239 RESID 84 (I): 3.290 -0.038 -1.236 -0.037 -2.213 -0.130 RESID 85 (T): -1.657 -0.146 ----- -4.414 -2.186 -0.818 RESID 86 (A): -0.789 0.079 -2.543 -2.442 0.611 2.648 RESID 87 (A): 2.509 -0.344 -1.216 -3.729 -1.546 0.150 RESID 88 (Y): 0.498 -0.286 -2.987 -0.594 -3.468 -0.264 RESID 89 (V): 5.732 -0.097 ----- -2.567 0.625 -0.175 RESID 90 (P): ----- -0.275 ----- -2.452 -1.702 ----- RESID 91 (L): -0.127 -0.227 ----- -3.298 -2.594 0.094 RESID 92 (P): ----- -0.127 -1.232 -2.779 -3.144 ----- RESID 93 (T): -2.980 -0.317 -3.717 -3.704 -2.502 -1.113 RESID 94 (Y): 1.917 -0.682 -2.660 -2.234 -1.162 -0.101 RESID 95 (H): -2.799 -0.252 -3.291 -4.877 -2.815 0.305 RESID 96 (N): 0.422 -0.212 -0.698 -2.544 -2.174 -0.645 RESID 97 (L): 1.050 -0.532 ----- -1.728 -3.063 0.098 RESID 98 (F): -2.157 -0.179 ----- -0.213 -2.603 -0.071 RESID 99 (P): ----- 0.281 -1.760 -2.243 -2.825 ----- RESID 100 (D): -2.383 -0.098 -3.761 -4.388 -3.380 -0.077 RESID 101 (S): -0.672 -0.490 -2.738 -2.729 -1.829 0.330 RESID 102 (M): 2.193 -1.239 -1.829 -1.356 -1.161 -1.097 RESID 103 (T): -4.941 -0.263 -2.990 -3.724 -3.727 -0.327 RESID 104 (A): -0.531 0.052 -3.135 -2.636 -1.986 -0.729 RESID 105 (T): -4.888 0.050 -2.317 -3.904 -0.587 0.596 RESID 106 (Q): 3.135 -0.273 -1.712 -1.242 -2.091 0.203 RESID 107 (L): -1.093 -0.242 -3.043 -2.622 -4.913 -0.261 RESID 108 (L): 1.610 -0.520 -1.373 -2.226 -4.218 -0.048 RESID 109 (V): 1.718 -0.150 ----- -3.145 -2.059 -0.132 RESID 110 (P): ----- -0.386 -1.924 -2.569 -3.436 ----- RESID 111 (S): 5.264 -0.430 -2.151 -1.202 -4.861 0.816 RESID 112 (R): -1.101 -0.341 -1.847 -2.851 -4.064 -0.630 DATA CS_STAT_INFO N RMS: 2.774 ppm Count: 104 Average Difference: 0.240 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 105 Average Difference: 0.154 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 2.847 ppm Count: 99 Average Difference: 2.636 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 2.793 ppm Count: 111 Average Difference: 2.586 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 2.751 ppm Count: 105 Average Difference: 2.500 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 103 Average Difference: -0.041 +/- 0.570 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 122.891 2.828 RESID 2 (Q): HA 4.571 4.571 4.631 -0.060 RESID 2 (Q): CA 50.502 50.502 54.419 -3.917 RESID 2 (Q): CB 26.254 26.254 28.929 -2.675 RESID 2 (Q): H 8.471 8.471 8.256 0.215 RESID 3 (P): HA 4.311 4.311 4.309 0.002 RESID 3 (P): C 173.634 173.634 175.838 -2.204 RESID 3 (P): CA 60.349 60.349 63.125 -2.776 RESID 3 (P): CB 29.678 29.678 31.219 -1.541 RESID 4 (L): N 122.253 122.253 126.642 -4.389 RESID 4 (L): HA 4.133 4.133 4.502 -0.369 RESID 4 (L): C 172.946 172.946 176.154 -3.208 RESID 4 (L): CA 51.900 51.900 54.459 -2.559 RESID 4 (L): CB 39.711 39.711 42.689 -2.978 RESID 4 (L): H 7.912 7.912 7.746 0.166 RESID 5 (A): N 122.619 122.619 128.421 -5.802 RESID 5 (A): HA 2.385 2.385 4.149 -1.764 RESID 5 (A): C 174.164 174.164 176.939 -2.775 RESID 5 (A): CA 49.205 49.205 52.381 -3.176 RESID 5 (A): CB 17.058 17.058 17.549 -0.491 RESID 5 (A): H 7.415 7.415 8.493 -1.078 RESID 6 (T): N 112.768 112.768 113.585 -0.817 RESID 6 (T): HA 4.393 4.393 4.698 -0.305 RESID 6 (T): C 168.908 168.908 175.265 -6.357 RESID 6 (T): CA 56.371 56.371 59.789 -3.418 RESID 6 (T): CB 68.874 68.874 70.826 -1.952 RESID 6 (T): H 6.601 6.601 7.939 -1.338 RESID 7 (Q): N 111.707 111.707 118.032 -6.325 RESID 7 (Q): HA 4.344 4.344 4.328 0.016 RESID 7 (Q): C 171.068 171.068 174.757 -3.689 RESID 7 (Q): CA 53.795 53.795 56.834 -3.039 RESID 7 (Q): CB 28.252 28.252 28.644 -0.392 RESID 7 (Q): H 8.547 8.547 8.894 -0.347 RESID 8 (C): N 118.669 118.669 116.513 2.156 RESID 8 (C): HA 5.389 5.389 4.731 0.658 RESID 8 (C): C 171.026 171.026 173.334 -2.308 RESID 8 (C): CA 53.652 53.652 57.755 -4.103 RESID 8 (C): CB 29.416 29.416 30.173 -0.757 RESID 8 (C): H 8.558 8.558 7.688 0.870 RESID 9 (F): N 117.117 117.117 118.843 -1.726 RESID 9 (F): HA 5.369 5.369 5.204 0.165 RESID 9 (F): C 168.313 168.313 172.960 -4.647 RESID 9 (F): CA 53.341 53.341 55.200 -1.859 RESID 9 (F): CB 39.008 39.008 42.030 -3.022 RESID 9 (F): H 9.533 9.533 7.270 2.263 RESID 10 (Q): N 118.344 118.344 116.285 2.059 RESID 10 (Q): HA 5.063 5.063 4.953 0.110 RESID 10 (Q): C 173.280 173.280 174.339 -1.059 RESID 10 (Q): CA 50.242 50.242 54.441 -4.199 RESID 10 (Q): CB 30.263 30.263 32.043 -1.780 RESID 10 (Q): H 9.299 9.299 9.122 0.177 RESID 11 (L): N 128.664 128.664 124.771 3.893 RESID 11 (L): HA 5.474 5.474 5.100 0.374 RESID 11 (L): C 173.987 173.987 177.719 -3.732 RESID 11 (L): CA 50.153 50.153 54.106 -3.953 RESID 11 (L): CB 41.779 41.779 43.429 -1.650 RESID 11 (L): H 9.679 9.679 7.987 1.692 RESID 12 (S): N 115.661 115.661 114.702 0.959 RESID 12 (S): HA 4.877 4.877 4.704 0.173 RESID 12 (S): C 170.086 170.086 172.861 -2.775 RESID 12 (S): CA 54.698 54.698 58.153 -3.455 RESID 12 (S): CB 63.054 63.054 63.014 0.041 RESID 12 (S): H 8.717 8.717 8.205 0.512 RESID 13 (N): N 114.812 114.812 117.551 -2.739 RESID 13 (N): HA 4.165 4.165 4.576 -0.411 RESID 13 (N): C 171.867 171.867 174.292 -2.425 RESID 13 (N): CA 51.269 51.269 53.931 -2.662 RESID 13 (N): CB 34.988 34.988 39.388 -4.400 RESID 13 (N): H 8.563 8.563 8.170 0.393 RESID 14 (M): N 113.100 113.100 118.418 -5.318 RESID 14 (M): HA 4.258 4.258 4.135 0.123 RESID 14 (M): C 171.935 171.935 175.797 -3.862 RESID 14 (M): CA 53.020 53.020 55.457 -2.437 RESID 14 (M): CB 29.746 29.746 33.188 -3.442 RESID 14 (M): H 8.261 8.261 7.834 0.427 RESID 15 (F): N 108.769 108.769 112.945 -4.176 RESID 15 (F): HA 4.485 4.485 4.703 -0.218 RESID 15 (F): C 170.024 170.024 173.062 -3.038 RESID 15 (F): CA 53.080 53.080 55.798 -2.718 RESID 15 (F): CB 36.300 36.300 39.533 -3.233 RESID 15 (F): H 6.804 6.804 7.061 -0.257 RESID 16 (N): N 117.922 117.922 118.493 -0.571 RESID 16 (N): HA 4.932 4.932 5.112 -0.180 RESID 16 (N): CA 47.510 47.510 50.567 -3.057 RESID 16 (N): CB 36.512 36.512 39.233 -2.720 RESID 16 (N): H 8.681 8.681 8.556 0.125 RESID 17 (P): HA 4.102 4.102 4.556 -0.454 RESID 17 (P): C 174.773 174.773 176.495 -1.722 RESID 17 (P): CA 61.933 61.933 64.233 -2.300 RESID 17 (P): CB 29.557 29.557 32.251 -2.694 RESID 18 (Q): N 116.462 116.462 116.809 -0.347 RESID 18 (Q): HA 4.146 4.146 4.506 -0.360 RESID 18 (Q): C 174.423 174.423 175.046 -0.623 RESID 18 (Q): CA 54.067 54.067 55.450 -1.383 RESID 18 (Q): CB 26.326 26.326 29.337 -3.011 RESID 18 (Q): H 7.934 7.934 7.943 -0.009 RESID 19 (T): N 112.362 112.362 115.213 -2.851 RESID 19 (T): HA 4.176 4.176 4.439 -0.263 RESID 19 (T): C 171.908 171.908 173.518 -1.610 RESID 19 (T): CA 59.509 59.509 61.659 -2.150 RESID 19 (T): CB 66.360 66.360 68.809 -2.449 RESID 19 (T): H 7.723 7.723 8.076 -0.353 RESID 20 (E): N 120.326 120.326 120.638 -0.312 RESID 20 (E): HA 3.658 3.658 4.269 -0.611 RESID 20 (E): C 173.311 173.311 175.415 -2.104 RESID 20 (E): CA 53.164 53.164 55.096 -1.932 RESID 20 (E): CB 25.837 25.837 30.161 -4.324 RESID 20 (E): H 7.312 7.312 7.666 -0.354 RESID 21 (E): N 120.796 120.796 121.182 -0.386 RESID 21 (E): HA 4.162 4.162 4.434 -0.272 RESID 21 (E): C 173.747 173.747 175.580 -1.833 RESID 21 (E): CA 53.873 53.873 56.210 -2.337 RESID 21 (E): CB 28.445 28.445 30.485 -2.040 RESID 21 (E): H 8.011 8.011 8.476 -0.465 RESID 22 (E): N 121.370 121.370 119.575 1.795 RESID 22 (E): HA 4.393 4.393 4.567 -0.174 RESID 22 (E): C 173.536 173.536 175.298 -1.762 RESID 22 (E): CA 52.982 52.982 55.240 -2.258 RESID 22 (E): CB 28.012 28.012 31.728 -3.716 RESID 22 (E): H 8.039 8.039 8.039 -0.000 RESID 23 (V): N 123.340 123.340 121.451 1.889 RESID 23 (V): HA 3.901 3.901 4.295 -0.394 RESID 23 (V): C 175.077 175.077 176.916 -1.839 RESID 23 (V): CA 61.540 61.540 62.867 -1.327 RESID 23 (V): CB 29.361 29.361 32.603 -3.242 RESID 23 (V): H 8.447 8.447 8.422 0.025 RESID 24 (G): N 114.476 114.476 116.419 -1.943 RESID 24 (G): C 173.717 173.717 175.473 -1.756 RESID 24 (G): CA 42.667 42.667 45.167 -2.500 RESID 24 (G): H 9.087 9.087 8.784 0.303 RESID 25 (W): N 121.382 121.382 120.913 0.469 RESID 25 (W): HA 4.214 4.214 4.696 -0.482 RESID 25 (W): C 174.056 174.056 176.031 -1.975 RESID 25 (W): CA 56.093 56.093 57.905 -1.812 RESID 25 (W): CB 25.016 25.016 28.482 -3.466 RESID 26 (D): N 118.789 118.789 120.188 -1.399 RESID 26 (D): HA 3.261 3.261 4.222 -0.961 RESID 26 (D): C 174.709 174.709 178.215 -3.506 RESID 26 (D): CA 52.705 52.705 56.638 -3.933 RESID 26 (D): CB 34.503 34.503 39.452 -4.949 RESID 26 (D): H 7.939 7.939 7.926 0.013 RESID 27 (T): N 118.934 118.934 116.107 2.827 RESID 27 (T): HA 3.552 3.552 3.981 -0.429 RESID 27 (T): C 172.390 172.390 176.691 -4.301 RESID 27 (T): CA 63.307 63.307 66.821 -3.514 RESID 27 (T): CB 65.331 65.331 68.598 -3.267 RESID 27 (T): H 7.103 7.103 8.269 -1.166 RESID 28 (E): N 120.484 120.484 121.155 -0.671 RESID 28 (E): HA 3.978 3.978 4.129 -0.151 RESID 28 (E): C 175.447 175.447 179.233 -3.786 RESID 28 (E): CA 56.760 56.760 60.238 -3.478 RESID 28 (E): CB 26.418 26.418 29.365 -2.947 RESID 28 (E): H 7.473 7.473 8.267 -0.794 RESID 29 (I): N 116.961 116.961 119.363 -2.402 RESID 29 (I): HA 3.773 3.773 3.881 -0.108 RESID 29 (I): C 174.605 174.605 178.048 -3.443 RESID 29 (I): CA 61.243 61.243 65.152 -3.909 RESID 29 (I): CB 35.267 35.267 37.531 -2.264 RESID 29 (I): H 7.113 7.113 7.665 -0.552 RESID 30 (K): N 118.457 118.457 120.625 -2.168 RESID 30 (K): HA 3.430 3.430 3.957 -0.527 RESID 30 (K): C 174.886 174.886 178.580 -3.694 RESID 30 (K): CA 57.872 57.872 59.939 -2.067 RESID 30 (K): CB 29.680 29.680 32.113 -2.433 RESID 30 (K): H 7.480 7.480 8.147 -0.667 RESID 31 (D): N 118.630 118.630 120.045 -1.415 RESID 31 (D): HA 4.233 4.233 4.344 -0.111 RESID 31 (D): C 175.558 175.558 178.080 -2.522 RESID 31 (D): CA 55.137 55.137 57.753 -2.616 RESID 31 (D): CB 36.829 36.829 40.679 -3.850 RESID 31 (D): H 8.334 8.334 7.974 0.360 RESID 32 (D): N 120.576 120.576 120.219 0.357 RESID 32 (D): HA 4.277 4.277 4.441 -0.164 RESID 32 (D): C 176.966 176.966 178.957 -1.991 RESID 32 (D): CA 54.829 54.829 57.725 -2.896 RESID 32 (D): CB 37.331 37.331 41.076 -3.745 RESID 32 (D): H 8.189 8.189 8.298 -0.109 RESID 33 (V): N 121.083 121.083 118.950 2.133 RESID 33 (V): HA 3.444 3.444 3.786 -0.342 RESID 33 (V): C 175.529 175.529 178.204 -2.675 RESID 33 (V): CA 64.511 64.511 65.915 -1.404 RESID 33 (V): CB 28.920 28.920 31.915 -2.995 RESID 33 (V): H 8.069 8.069 7.439 0.630 RESID 34 (I): N 122.145 122.145 121.510 0.635 RESID 34 (I): HA 3.272 3.272 3.612 -0.340 RESID 34 (I): C 174.723 174.723 177.875 -3.152 RESID 34 (I): CA 63.723 63.723 65.916 -2.193 RESID 34 (I): CB 35.949 35.949 37.489 -1.540 RESID 34 (I): H 8.887 8.887 7.714 1.173 RESID 35 (E): N 117.927 117.927 119.391 -1.464 RESID 35 (E): HA 3.830 3.830 3.888 -0.058 RESID 35 (E): C 176.747 176.747 179.232 -2.485 RESID 35 (E): CA 57.183 57.183 60.347 -3.164 RESID 35 (E): CB 26.969 26.969 29.213 -2.244 RESID 35 (E): H 8.565 8.565 8.496 0.069 RESID 36 (E): N 117.299 117.299 119.479 -2.180 RESID 36 (E): HA 4.012 4.012 4.105 -0.093 RESID 36 (E): C 176.604 176.604 179.062 -2.458 RESID 36 (E): CA 56.357 56.357 59.455 -3.098 RESID 36 (E): CB 26.612 26.612 29.574 -2.962 RESID 36 (E): H 7.523 7.523 7.764 -0.241 RESID 37 (C): N 116.308 116.308 117.386 -1.078 RESID 37 (C): HA 4.141 4.141 4.302 -0.161 RESID 37 (C): C 175.888 175.888 176.925 -1.037 RESID 37 (C): CA 61.915 61.915 64.335 -2.420 RESID 37 (C): CB 24.513 24.513 27.170 -2.657 RESID 37 (C): H 8.754 8.754 8.394 0.360 RESID 38 (N): N 121.598 121.598 119.041 2.557 RESID 38 (N): HA 4.452 4.452 4.467 -0.015 RESID 38 (N): C 174.340 174.340 176.954 -2.614 RESID 38 (N): CA 52.249 52.249 55.692 -3.443 RESID 38 (N): CB 34.488 34.488 38.118 -3.630 RESID 38 (N): H 8.800 8.800 8.474 0.326 RESID 39 (K): N 119.297 119.297 117.364 1.933 RESID 39 (K): HA 4.002 4.002 3.946 0.056 RESID 39 (K): C 174.388 174.388 178.480 -4.092 RESID 39 (K): CA 55.239 55.239 58.528 -3.289 RESID 39 (K): CB 29.477 29.477 32.270 -2.793 RESID 39 (K): H 7.427 7.427 7.624 -0.197 RESID 40 (H): N 114.421 114.421 114.085 0.336 RESID 40 (H): HA 4.896 4.896 4.661 0.235 RESID 40 (H): C 171.895 171.895 176.556 -4.661 RESID 40 (H): CA 51.758 51.758 57.351 -5.593 RESID 40 (H): CB 28.775 28.775 31.223 -2.448 RESID 40 (H): H 7.453 7.453 7.475 -0.022 RESID 41 (G): N 106.587 106.587 104.247 2.340 RESID 41 (G): C 171.376 171.376 173.431 -2.055 RESID 41 (G): CA 42.388 42.388 45.388 -3.000 RESID 41 (G): H 7.599 7.599 8.488 -0.889 RESID 42 (G): N 107.066 107.066 108.817 -1.751 RESID 42 (G): C 169.120 169.120 172.456 -3.336 RESID 42 (G): CA 41.518 41.518 44.830 -3.312 RESID 42 (G): H 7.942 7.942 8.093 -0.151 RESID 43 (V): N 114.640 114.640 118.713 -4.073 RESID 43 (V): HA 4.527 4.527 4.512 0.015 RESID 43 (V): C 169.861 169.861 174.269 -4.408 RESID 43 (V): CA 58.404 58.404 60.620 -2.216 RESID 43 (V): CB 31.692 31.692 35.274 -3.582 RESID 43 (V): H 8.679 8.679 8.463 0.216 RESID 44 (I): N 115.792 115.792 119.060 -3.268 RESID 44 (I): HA 4.918 4.918 4.960 -0.042 RESID 44 (I): C 172.246 172.246 174.632 -2.386 RESID 44 (I): CA 57.770 57.770 60.548 -2.778 RESID 44 (I): CB 37.197 37.197 39.648 -2.451 RESID 44 (I): H 8.587 8.587 8.786 -0.199 RESID 45 (H): N 122.684 122.684 117.513 5.171 RESID 45 (H): HA 4.426 4.426 4.769 -0.343 RESID 45 (H): C 168.452 168.452 172.651 -4.199 RESID 45 (H): CA 55.548 55.548 56.444 -0.895 RESID 45 (H): CB 31.632 31.632 33.874 -2.242 RESID 45 (H): H 7.791 7.791 7.732 0.059 RESID 46 (I): N 123.917 123.917 123.586 0.331 RESID 46 (I): HA 5.120 5.120 4.846 0.274 RESID 46 (I): C 170.171 170.171 173.245 -3.074 RESID 46 (I): CA 56.063 56.063 60.001 -3.938 RESID 46 (I): CB 39.753 39.753 42.077 -2.324 RESID 46 (I): H 7.391 7.391 7.981 -0.590 RESID 47 (Y): N 125.750 125.750 124.971 0.779 RESID 47 (Y): HA 4.370 4.370 4.893 -0.523 RESID 47 (Y): C 171.029 171.029 173.060 -2.031 RESID 47 (Y): CA 54.800 54.800 56.889 -2.089 RESID 47 (Y): CB 39.851 39.851 41.899 -2.048 RESID 47 (Y): H 9.055 9.055 8.909 0.146 RESID 48 (V): N 129.720 129.720 127.991 1.729 RESID 48 (V): HA 3.869 3.869 4.103 -0.234 RESID 48 (V): C 170.949 170.949 174.064 -3.115 RESID 48 (V): CA 59.328 59.328 61.236 -1.908 RESID 48 (V): CB 29.022 29.022 33.088 -4.066 RESID 48 (V): H 8.290 8.290 8.311 -0.021 RESID 49 (D): N 125.287 125.287 129.284 -3.997 RESID 49 (D): HA 4.703 4.703 4.675 0.028 RESID 49 (D): C 173.851 173.851 176.383 -2.532 RESID 49 (D): CA 50.349 50.349 51.862 -1.513 RESID 49 (D): CB 38.139 38.139 41.754 -3.615 RESID 49 (D): H 8.274 8.274 8.012 0.262 RESID 50 (K): N 125.099 125.099 125.722 -0.623 RESID 50 (K): HA 4.096 4.096 3.657 0.439 RESID 50 (K): C 173.120 173.120 177.854 -4.734 RESID 50 (K): CA 56.284 56.284 58.999 -2.715 RESID 50 (K): CB 29.763 29.763 32.131 -2.368 RESID 50 (K): H 8.090 8.090 8.535 -0.445 RESID 51 (N): N 114.422 114.422 115.637 -1.215 RESID 51 (N): HA 4.931 4.931 4.635 0.296 RESID 51 (N): C 172.685 172.685 175.936 -3.251 RESID 51 (N): CA 50.744 50.744 54.438 -3.694 RESID 51 (N): CB 37.036 37.036 38.721 -1.685 RESID 51 (N): H 8.272 8.272 7.996 0.276 RESID 52 (S): N 115.013 115.013 115.317 -0.304 RESID 52 (S): HA 4.410 4.410 4.499 -0.089 RESID 52 (S): C 172.628 172.628 175.659 -3.031 RESID 52 (S): CA 55.035 55.035 59.045 -4.010 RESID 52 (S): CB 61.604 61.604 64.190 -2.586 RESID 52 (S): H 7.920 7.920 7.870 0.050 RESID 53 (A): N 129.163 129.163 131.338 -2.175 RESID 53 (A): HA 4.088 4.088 4.295 -0.207 RESID 53 (A): C 175.951 175.951 178.201 -2.250 RESID 53 (A): CA 51.409 51.409 54.148 -2.739 RESID 53 (A): CB 15.878 15.878 19.092 -3.214 RESID 53 (A): H 8.837 8.837 8.971 -0.134 RESID 54 (Q): N 113.081 113.081 116.456 -3.375 RESID 54 (Q): HA 4.202 4.202 4.420 -0.218 RESID 54 (Q): C 173.388 173.388 175.221 -1.833 RESID 54 (Q): CA 52.993 52.993 54.364 -1.371 RESID 54 (Q): CB 26.360 26.360 29.241 -2.881 RESID 54 (Q): H 7.836 7.836 7.737 0.099 RESID 55 (G): N 108.967 108.967 108.131 0.836 RESID 55 (G): CA 45.087 45.087 44.973 0.114 RESID 55 (G): H 7.191 7.191 7.980 -0.789 RESID 56 (N): N 114.505 114.505 117.614 -3.109 RESID 56 (N): HA 5.520 5.520 4.855 0.665 RESID 56 (N): C 172.166 172.166 174.432 -2.266 RESID 56 (N): CA 50.462 50.462 53.523 -3.061 RESID 56 (N): CB 38.400 38.400 40.137 -1.737 RESID 56 (N): H 7.614 7.614 7.960 -0.346 RESID 57 (V): N 119.859 119.859 117.855 2.004 RESID 57 (V): HA 4.692 4.692 4.390 0.302 RESID 57 (V): C 170.667 170.667 173.893 -3.226 RESID 57 (V): CA 58.163 58.163 60.855 -2.692 RESID 57 (V): CB 33.663 33.663 36.259 -2.596 RESID 57 (V): H 8.354 8.354 7.624 0.730 RESID 58 (Y): N 128.478 128.478 119.590 8.888 RESID 58 (Y): HA 4.937 4.937 5.287 -0.350 RESID 58 (Y): C 170.605 170.605 174.289 -3.684 RESID 58 (Y): CA 55.354 55.354 56.385 -1.031 RESID 58 (Y): CB 37.775 37.775 42.281 -4.506 RESID 58 (Y): H 9.275 9.275 8.990 0.285 RESID 59 (V): N 123.117 123.117 118.579 4.538 RESID 59 (V): HA 4.462 4.462 4.727 -0.265 RESID 59 (V): C 170.875 170.875 173.221 -2.346 RESID 59 (V): CA 58.527 58.527 59.240 -0.713 RESID 59 (V): CB 32.611 32.611 35.025 -2.414 RESID 59 (V): H 8.860 8.860 8.495 0.365 RESID 60 (K): N 123.266 123.266 124.749 -1.483 RESID 60 (K): HA 4.745 4.745 4.966 -0.221 RESID 60 (K): C 173.399 173.399 175.458 -2.059 RESID 60 (K): CA 52.207 52.207 54.761 -2.554 RESID 60 (K): CB 34.244 34.244 35.889 -1.645 RESID 60 (K): H 8.668 8.668 8.382 0.286 RESID 61 (C): N 125.267 125.267 125.332 -0.065 RESID 61 (C): HA 4.740 4.740 4.997 -0.257 RESID 61 (C): CA 56.393 56.393 55.622 0.771 RESID 61 (C): CB 27.416 27.416 28.438 -1.022 RESID 61 (C): H 9.207 9.207 8.990 0.217 RESID 62 (P): HA 4.266 4.266 4.415 -0.149 RESID 62 (P): C 171.443 171.443 175.778 -4.335 RESID 62 (P): CA 61.167 61.167 64.067 -2.900 RESID 62 (P): CB 29.450 29.450 32.591 -3.141 RESID 63 (S): N 108.558 108.558 112.900 -4.342 RESID 63 (S): HA 4.606 4.606 4.730 -0.124 RESID 63 (S): C 171.147 171.147 174.529 -3.382 RESID 63 (S): CA 53.259 53.259 56.914 -3.655 RESID 63 (S): CB 63.378 63.378 65.976 -2.598 RESID 63 (S): H 6.990 6.990 7.640 -0.650 RESID 64 (I): N 122.885 122.885 125.933 -3.048 RESID 64 (I): HA 3.462 3.462 3.670 -0.208 RESID 64 (I): C 174.204 174.204 177.849 -3.645 RESID 64 (I): CA 62.955 62.955 65.381 -2.426 RESID 64 (I): CB 35.297 35.297 38.006 -2.709 RESID 64 (I): H 8.786 8.786 8.938 -0.152 RESID 65 (A): N 120.653 120.653 123.677 -3.024 RESID 65 (A): HA 3.890 3.890 3.898 -0.008 RESID 65 (A): C 177.926 177.926 179.008 -1.082 RESID 65 (A): CA 52.772 52.772 55.268 -2.496 RESID 65 (A): CB 15.552 15.552 17.788 -2.236 RESID 65 (A): H 8.287 8.287 8.357 -0.070 RESID 66 (A): N 119.802 119.802 119.371 0.431 RESID 66 (A): HA 4.344 4.344 4.004 0.340 RESID 66 (A): C 176.063 176.063 179.036 -2.973 RESID 66 (A): CA 52.108 52.108 54.499 -2.391 RESID 66 (A): CB 16.106 16.106 18.546 -2.440 RESID 66 (A): H 7.952 7.952 8.128 -0.176 RESID 67 (A): N 121.626 121.626 122.474 -0.848 RESID 67 (A): HA 4.398 4.398 4.011 0.387 RESID 67 (A): C 175.824 175.824 179.017 -3.193 RESID 67 (A): CA 53.135 53.135 54.586 -1.451 RESID 67 (A): CB 17.020 17.020 18.536 -1.516 RESID 67 (A): H 7.332 7.332 7.361 -0.029 RESID 68 (I): N 117.793 117.793 120.687 -2.894 RESID 68 (I): HA 4.185 4.185 3.746 0.439 RESID 68 (I): C 176.163 176.163 178.324 -2.161 RESID 68 (I): CA 61.323 61.323 65.422 -4.099 RESID 68 (I): CB 36.657 36.657 37.899 -1.242 RESID 68 (I): H 8.655 8.655 8.510 0.145 RESID 69 (A): N 119.051 119.051 120.283 -1.232 RESID 69 (A): HA 3.836 3.836 3.838 -0.002 RESID 69 (A): C 177.325 177.325 179.024 -1.699 RESID 69 (A): CA 51.781 51.781 55.014 -3.233 RESID 69 (A): CB 15.767 15.767 17.842 -2.075 RESID 69 (A): H 7.377 7.377 7.920 -0.543 RESID 70 (A): N 121.378 121.378 122.102 -0.724 RESID 70 (A): HA 3.544 3.544 3.928 -0.384 RESID 70 (A): C 176.012 176.012 179.150 -3.138 RESID 70 (A): CA 52.966 52.966 54.494 -1.528 RESID 70 (A): CB 16.740 16.740 18.326 -1.586 RESID 70 (A): H 7.798 7.798 7.277 0.521 RESID 71 (V): N 119.944 119.944 118.198 1.746 RESID 71 (V): HA 2.524 2.524 3.159 -0.635 RESID 71 (V): C 175.408 175.408 177.932 -2.524 RESID 71 (V): CA 64.993 64.993 66.454 -1.461 RESID 71 (V): CB 28.184 28.184 30.345 -2.161 RESID 71 (V): H 8.662 8.662 8.153 0.509 RESID 72 (N): N 114.981 114.981 117.739 -2.758 RESID 72 (N): HA 4.244 4.244 4.266 -0.022 RESID 72 (N): C 174.490 174.490 176.344 -1.854 RESID 72 (N): CA 52.776 52.776 56.269 -3.493 RESID 72 (N): CB 35.394 35.394 38.404 -3.010 RESID 72 (N): H 8.061 8.061 8.115 -0.054 RESID 73 (A): N 120.308 120.308 121.716 -1.408 RESID 73 (A): HA 4.162 4.162 4.044 0.118 RESID 73 (A): C 176.245 176.245 178.655 -2.410 RESID 73 (A): CA 51.058 51.058 54.194 -3.136 RESID 73 (A): CB 17.457 17.457 19.165 -1.708 RESID 73 (A): H 7.230 7.230 7.431 -0.201 RESID 74 (L): N 118.156 118.156 115.872 2.284 RESID 74 (L): HA 4.021 4.021 4.036 -0.015 RESID 74 (L): C 173.863 173.863 177.996 -4.133 RESID 74 (L): CA 53.853 53.853 57.044 -3.191 RESID 74 (L): CB 41.552 41.552 42.478 -0.926 RESID 74 (L): H 7.856 7.856 7.792 0.064 RESID 75 (H): N 117.126 117.126 118.275 -1.149 RESID 75 (H): HA 3.830 3.830 4.129 -0.299 RESID 75 (H): C 174.851 174.851 175.922 -1.071 RESID 75 (H): CA 56.621 56.621 58.364 -1.743 RESID 75 (H): CB 28.299 28.299 29.479 -1.180 RESID 75 (H): H 8.434 8.434 8.075 0.359 RESID 76 (G): N 116.761 116.761 115.711 1.050 RESID 76 (G): CA 42.221 42.221 44.582 -2.361 RESID 76 (G): H 8.418 8.418 8.549 -0.131 RESID 77 (R): N 120.430 120.430 121.046 -0.616 RESID 77 (R): HA 4.248 4.248 4.301 -0.053 RESID 77 (R): C 173.536 173.536 175.444 -1.908 RESID 77 (R): CA 53.029 53.029 57.000 -3.971 RESID 77 (R): CB 29.058 29.058 31.289 -2.231 RESID 77 (R): H 7.385 7.385 7.781 -0.396 RESID 78 (W): N 122.989 122.989 125.302 -2.313 RESID 78 (W): HA 4.941 4.941 5.128 -0.187 RESID 78 (W): C 173.888 173.888 176.543 -2.655 RESID 78 (W): CA 54.234 54.234 57.551 -3.317 RESID 78 (W): CB 26.923 26.923 30.361 -3.438 RESID 78 (W): H 8.463 8.463 8.656 -0.193 RESID 79 (F): N 126.899 126.899 121.629 5.270 RESID 79 (F): HA 4.637 4.637 4.761 -0.124 RESID 79 (F): C 171.696 171.696 176.369 -4.673 RESID 79 (F): CA 54.624 54.624 55.954 -1.330 RESID 79 (F): CB 39.577 39.577 41.558 -1.981 RESID 79 (F): H 9.500 9.500 9.244 0.256 RESID 80 (A): N 130.285 130.285 124.017 6.268 RESID 80 (A): HA 3.705 3.705 4.205 -0.500 RESID 80 (A): C 174.560 174.560 177.960 -3.400 RESID 80 (A): CA 49.993 49.993 53.808 -3.815 RESID 80 (A): CB 14.479 14.479 18.097 -3.618 RESID 80 (A): H 8.840 8.840 8.510 0.330 RESID 81 (G): N 102.771 102.771 104.871 -2.100 RESID 81 (G): C 171.087 171.087 173.334 -2.247 RESID 81 (G): CA 42.891 42.891 45.170 -2.279 RESID 81 (G): H 8.268 8.268 7.823 0.445 RESID 82 (K): N 120.307 120.307 117.909 2.398 RESID 82 (K): HA 4.469 4.469 4.644 -0.175 RESID 82 (K): C 170.688 170.688 173.578 -2.890 RESID 82 (K): CA 52.029 52.029 55.103 -3.074 RESID 82 (K): CB 32.776 32.776 34.064 -1.288 RESID 82 (K): H 7.791 7.791 7.917 -0.126 RESID 83 (M): N 121.212 121.212 120.757 0.455 RESID 83 (M): HA 3.871 3.871 4.371 -0.500 RESID 83 (M): C 173.474 173.474 175.024 -1.550 RESID 83 (M): CA 51.968 51.968 53.985 -2.017 RESID 83 (M): CB 30.275 30.275 33.131 -2.856 RESID 83 (M): H 7.953 7.953 8.370 -0.417 RESID 84 (I): N 128.512 128.512 125.818 2.694 RESID 84 (I): HA 4.230 4.230 3.977 0.253 RESID 84 (I): C 173.459 173.459 175.612 -2.153 RESID 84 (I): CA 58.832 58.832 59.943 -1.111 RESID 84 (I): CB 36.088 36.088 37.796 -1.708 RESID 84 (I): H 8.683 8.683 8.775 -0.092 RESID 85 (T): N 115.456 115.456 114.141 1.315 RESID 85 (T): HA 4.825 4.825 4.026 0.799 RESID 85 (T): CA 56.520 56.520 59.461 -2.941 RESID 85 (T): CB 68.803 68.803 71.569 -2.766 RESID 85 (T): H 7.318 7.318 7.879 -0.561 RESID 86 (A): N 128.004 128.004 123.251 4.753 RESID 86 (A): HA 5.542 5.542 5.154 0.388 RESID 86 (A): C 173.070 173.070 175.360 -2.290 RESID 86 (A): CA 47.491 47.491 51.311 -3.820 RESID 86 (A): CB 22.241 22.241 21.825 0.416 RESID 86 (A): H 10.712 10.712 8.098 2.614 RESID 87 (A): N 122.902 122.902 126.363 -3.461 RESID 87 (A): HA 4.499 4.499 5.059 -0.560 RESID 87 (A): C 173.781 173.781 175.713 -1.932 RESID 87 (A): CA 47.989 47.989 50.559 -2.570 RESID 87 (A): CB 19.981 19.981 21.552 -1.571 RESID 87 (A): H 8.413 8.413 8.799 -0.386 RESID 88 (Y): N 120.267 120.267 120.609 -0.342 RESID 88 (Y): HA 4.723 4.723 4.863 -0.140 RESID 88 (Y): C 173.615 173.615 176.806 -3.191 RESID 88 (Y): CA 57.556 57.556 58.179 -0.623 RESID 88 (Y): CB 36.474 36.474 39.577 -3.103 RESID 88 (Y): H 8.311 8.311 8.606 -0.295 RESID 89 (V): N 123.298 123.298 117.539 5.759 RESID 89 (V): HA 4.696 4.696 4.838 -0.142 RESID 89 (V): CA 55.899 55.899 58.471 -2.572 RESID 89 (V): CB 33.445 33.445 33.125 0.320 RESID 89 (V): H 8.420 8.420 8.983 -0.563 RESID 90 (P): HA 4.450 4.450 4.731 -0.281 RESID 90 (P): CA 60.310 60.310 62.761 -2.451 RESID 90 (P): CB 30.489 30.489 31.423 -0.934 RESID 91 (L): N 126.649 126.649 126.014 0.635 RESID 91 (L): HA 3.975 3.975 4.222 -0.247 RESID 91 (L): CA 56.691 56.691 59.902 -3.211 RESID 91 (L): CB 37.139 37.139 39.240 -2.101 RESID 91 (L): H 8.997 8.997 8.611 0.386 RESID 92 (P): HA 4.211 4.211 4.042 0.169 RESID 92 (P): C 177.175 177.175 177.790 -0.615 RESID 92 (P): CA 63.104 63.104 64.700 -1.595 RESID 92 (P): CB 27.973 27.973 31.281 -3.308 RESID 93 (T): N 112.839 112.839 114.507 -1.668 RESID 93 (T): HA 3.827 3.827 4.387 -0.560 RESID 93 (T): C 172.669 172.669 175.695 -3.026 RESID 93 (T): CA 63.096 63.096 65.871 -2.775 RESID 93 (T): CB 65.968 65.968 70.138 -4.170 RESID 93 (T): H 6.528 6.528 7.916 -1.388 RESID 94 (Y): N 125.195 125.195 124.136 1.059 RESID 94 (Y): HA 3.515 3.515 4.177 -0.662 RESID 94 (Y): C 174.953 174.953 177.578 -2.625 RESID 94 (Y): CA 60.012 60.012 62.529 -2.517 RESID 94 (Y): CB 37.588 37.588 38.891 -1.303 RESID 94 (Y): H 8.263 8.263 8.695 -0.432 RESID 95 (H): N 114.994 114.994 117.105 -2.111 RESID 95 (H): HA 4.187 4.187 4.309 -0.122 RESID 95 (H): C 173.780 173.780 176.971 -3.191 RESID 95 (H): CA 53.471 53.471 58.388 -4.917 RESID 95 (H): CB 26.528 26.528 29.380 -2.852 RESID 95 (H): H 8.529 8.529 9.131 -0.602 RESID 96 (N): N 116.599 116.599 117.098 -0.499 RESID 96 (N): HA 4.315 4.315 4.226 0.089 RESID 96 (N): C 175.849 175.849 177.093 -1.244 RESID 96 (N): CA 52.814 52.814 55.482 -2.668 RESID 96 (N): CB 36.453 36.453 38.486 -2.033 RESID 96 (N): H 7.343 7.343 7.737 -0.394 RESID 97 (L): N 119.316 119.316 118.767 0.549 RESID 97 (L): HA 3.406 3.406 3.867 -0.461 RESID 97 (L): CA 54.399 54.399 57.106 -2.707 RESID 97 (L): CB 39.614 39.614 42.385 -2.771 RESID 97 (L): H 7.299 7.299 7.462 -0.163 RESID 98 (F): N 113.688 113.688 115.674 -1.986 RESID 98 (F): HA 4.696 4.696 4.807 -0.111 RESID 98 (F): CA 54.399 54.399 54.789 -0.390 RESID 98 (F): CB 35.380 35.380 38.866 -3.486 RESID 98 (F): H 7.795 7.795 7.816 -0.021 RESID 99 (P): HA 4.430 4.430 4.590 -0.160 RESID 99 (P): C 176.469 176.469 176.602 -0.133 RESID 99 (P): CA 63.174 63.174 64.481 -1.307 RESID 99 (P): CB 28.822 28.822 31.674 -2.852 RESID 100 (D): N 115.482 115.482 117.849 -2.367 RESID 100 (D): HA 4.306 4.306 4.682 -0.376 RESID 100 (D): C 174.886 174.886 177.722 -2.836 RESID 100 (D): CA 53.064 53.064 56.547 -3.483 RESID 100 (D): CB 36.736 36.736 40.710 -3.974 RESID 100 (D): H 8.897 8.897 8.113 0.784 RESID 101 (S): N 114.743 114.743 116.374 -1.631 RESID 101 (S): HA 3.876 3.876 4.138 -0.262 RESID 101 (S): C 173.539 173.539 176.376 -2.837 RESID 101 (S): CA 58.183 58.183 61.311 -3.128 RESID 101 (S): CB 61.403 61.403 62.645 -1.242 RESID 101 (S): H 8.057 8.057 7.702 0.355 RESID 102 (M): N 122.103 122.103 118.471 3.632 RESID 102 (M): HA 3.340 3.340 4.303 -0.963 RESID 102 (M): C 174.488 174.488 177.033 -2.545 RESID 102 (M): CA 56.606 56.606 58.071 -1.465 RESID 102 (M): CB 31.312 31.312 32.289 -0.977 RESID 102 (M): H 7.319 7.319 7.937 -0.618 RESID 103 (T): N 104.780 104.780 113.255 -8.475 RESID 103 (T): HA 4.318 4.318 4.477 -0.159 RESID 103 (T): C 171.121 171.121 172.762 -1.641 RESID 103 (T): CA 57.203 57.203 61.236 -4.033 RESID 103 (T): CB 65.753 65.753 68.659 -2.906 RESID 103 (T): H 7.216 7.216 7.605 -0.389 RESID 104 (A): N 125.795 125.795 125.235 0.560 RESID 104 (A): HA 4.347 4.347 4.402 -0.055 RESID 104 (A): C 174.370 174.370 177.195 -2.825 RESID 104 (A): CA 50.244 50.244 52.942 -2.698 RESID 104 (A): CB 16.077 16.077 18.482 -2.405 RESID 104 (A): H 6.605 6.605 7.395 -0.790 RESID 105 (T): N 111.482 111.482 113.828 -2.346 RESID 105 (T): HA 4.390 4.390 4.479 -0.089 RESID 105 (T): C 171.563 171.563 174.131 -2.568 RESID 105 (T): CA 58.977 58.977 60.932 -1.955 RESID 105 (T): CB 68.537 68.537 68.666 -0.129 RESID 105 (T): H 8.698 8.698 7.922 0.776 RESID 106 (Q): N 123.003 123.003 119.327 3.676 RESID 106 (Q): HA 4.294 4.294 4.541 -0.247 RESID 106 (Q): C 172.973 172.973 174.576 -1.603 RESID 106 (Q): CA 52.710 52.710 53.963 -1.253 RESID 106 (Q): CB 27.282 27.282 29.665 -2.383 RESID 106 (Q): H 7.944 7.944 7.860 0.084 RESID 107 (L): N 124.765 124.765 125.717 -0.952 RESID 107 (L): HA 4.328 4.328 4.362 -0.034 RESID 107 (L): C 174.110 174.110 177.349 -3.239 RESID 107 (L): CA 52.798 52.798 55.480 -2.682 RESID 107 (L): CB 37.829 37.829 42.040 -4.211 RESID 107 (L): H 8.390 8.390 8.598 -0.208 RESID 108 (L): N 122.332 122.332 127.023 -4.691 RESID 108 (L): HA 4.259 4.259 4.264 -0.005 RESID 108 (L): C 173.870 173.870 176.407 -2.537 RESID 108 (L): CA 52.092 52.092 55.440 -3.348 RESID 108 (L): CB 39.253 39.253 42.764 -3.511 RESID 108 (L): H 8.480 8.480 8.385 0.095 RESID 109 (V): N 115.421 115.421 114.502 0.919 RESID 109 (V): HA 4.444 4.444 4.503 -0.059 RESID 109 (V): CA 55.640 55.640 58.791 -3.151 RESID 109 (V): CB 31.153 31.153 32.214 -1.060 RESID 109 (V): H 8.007 8.007 8.030 -0.023 RESID 110 (P): HA 4.361 4.361 4.674 -0.313 RESID 110 (P): C 173.778 173.778 176.210 -2.432 RESID 110 (P): CA 59.737 59.737 62.396 -2.659 RESID 110 (P): CB 29.710 29.710 32.822 -3.112 RESID 111 (S): N 120.434 120.434 114.675 5.759 RESID 111 (S): HA 4.139 4.139 4.664 -0.525 RESID 111 (S): C 172.475 172.475 173.764 -1.289 RESID 111 (S): CA 57.674 57.674 59.217 -1.543 RESID 111 (S): CB 60.580 60.580 65.408 -4.828 RESID 111 (S): H 9.945 9.945 9.456 0.489 RESID 112 (R): N 121.013 121.013 121.191 -0.178 RESID 112 (R): HA 4.253 4.253 4.533 -0.280 RESID 112 (R): C 172.216 172.216 173.664 -1.448 RESID 112 (R): CA 53.071 53.071 55.761 -2.689 RESID 112 (R): CB 27.963 27.963 32.076 -4.113 RESID 112 (R): H 7.861 7.861 8.721 -0.860 N HA C CA CB H RESID 3 (P): ----- 0.002 -2.204 -2.776 -1.541 ----- RESID 4 (L): -4.389 -0.369 -3.208 -2.559 -2.978 0.166 RESID 5 (A): -5.802 -1.764 -2.775 -3.176 -0.491 -1.078 RESID 6 (T): -0.817 -0.305 -6.357 -3.418 -1.952 -1.338 RESID 7 (Q): -6.325 0.016 -3.689 -3.039 -0.392 -0.347 RESID 8 (C): 2.156 0.658 -2.308 -4.103 -0.757 0.870 RESID 9 (F): -1.726 0.165 -4.647 -1.859 -3.022 2.263 RESID 10 (Q): 2.059 0.110 -1.059 -4.199 -1.780 0.177 RESID 11 (L): 3.893 0.374 -3.732 -3.953 -1.650 1.692 RESID 12 (S): 0.959 0.173 -2.775 -3.455 0.041 0.512 RESID 13 (N): -2.739 -0.411 -2.425 -2.662 -4.400 0.393 RESID 14 (M): -5.318 0.123 -3.862 -2.437 -3.442 0.427 RESID 15 (F): -4.176 -0.218 -3.038 -2.718 -3.233 -0.257 RESID 16 (N): -0.571 -0.180 ----- -3.057 -2.720 0.125 RESID 17 (P): ----- -0.454 -1.722 -2.300 -2.694 ----- RESID 18 (Q): -0.347 -0.360 -0.623 -1.383 -3.011 -0.009 RESID 19 (T): -2.851 -0.263 -1.610 -2.150 -2.449 -0.353 RESID 20 (E): -0.312 -0.611 -2.104 -1.932 -4.324 -0.354 RESID 21 (E): -0.386 -0.272 -1.833 -2.337 -2.040 -0.465 RESID 22 (E): 1.795 -0.174 -1.762 -2.258 -3.716 -0.000 RESID 23 (V): 1.889 -0.394 -1.839 -1.327 -3.242 0.025 RESID 24 (G): -1.943 ----- -1.756 -2.500 ----- 0.303 RESID 25 (W): 0.469 -0.482 -1.975 -1.812 -3.466 ----- RESID 26 (D): -1.399 -0.961 -3.506 -3.933 -4.949 0.013 RESID 27 (T): 2.827 -0.429 -4.301 -3.514 -3.267 -1.166 RESID 28 (E): -0.671 -0.151 -3.786 -3.478 -2.947 -0.794 RESID 29 (I): -2.402 -0.108 -3.443 -3.909 -2.264 -0.552 RESID 30 (K): -2.168 -0.527 -3.694 -2.067 -2.433 -0.667 RESID 31 (D): -1.415 -0.111 -2.522 -2.616 -3.850 0.360 RESID 32 (D): 0.357 -0.164 -1.991 -2.896 -3.745 -0.109 RESID 33 (V): 2.133 -0.342 -2.675 -1.404 -2.995 0.630 RESID 34 (I): 0.635 -0.340 -3.152 -2.193 -1.540 1.173 RESID 35 (E): -1.464 -0.058 -2.485 -3.164 -2.244 0.069 RESID 36 (E): -2.180 -0.093 -2.458 -3.098 -2.962 -0.241 RESID 37 (C): -1.078 -0.161 -1.037 -2.420 -2.657 0.360 RESID 38 (N): 2.557 -0.015 -2.614 -3.443 -3.630 0.326 RESID 39 (K): 1.933 0.056 -4.092 -3.289 -2.793 -0.197 RESID 40 (H): 0.336 0.235 -4.661 -5.593 -2.448 -0.022 RESID 41 (G): 2.340 ----- -2.055 -3.000 ----- -0.889 RESID 42 (G): -1.751 ----- -3.336 -3.312 ----- -0.151 RESID 43 (V): -4.073 0.015 -4.408 -2.216 -3.582 0.216 RESID 44 (I): -3.268 -0.042 -2.386 -2.778 -2.451 -0.199 RESID 45 (H): 5.171 -0.343 -4.199 -0.895 -2.242 0.059 RESID 46 (I): 0.331 0.274 -3.074 -3.938 -2.324 -0.590 RESID 47 (Y): 0.779 -0.523 -2.031 -2.089 -2.048 0.146 RESID 48 (V): 1.729 -0.234 -3.115 -1.908 -4.066 -0.021 RESID 49 (D): -3.997 0.028 -2.532 -1.513 -3.615 0.262 RESID 50 (K): -0.623 0.439 -4.734 -2.715 -2.368 -0.445 RESID 51 (N): -1.215 0.296 -3.251 -3.694 -1.685 0.276 RESID 52 (S): -0.304 -0.089 -3.031 -4.010 -2.586 0.050 RESID 53 (A): -2.175 -0.207 -2.250 -2.739 -3.214 -0.134 RESID 54 (Q): -3.375 -0.218 -1.833 -1.371 -2.881 0.099 RESID 55 (G): 0.836 ----- ----- 0.114 ----- -0.789 RESID 56 (N): -3.109 0.665 -2.266 -3.061 -1.737 -0.346 RESID 57 (V): 2.004 0.302 -3.226 -2.692 -2.596 0.730 RESID 58 (Y): 8.888 -0.350 -3.684 -1.031 -4.506 0.285 RESID 59 (V): 4.538 -0.265 -2.346 -0.713 -2.414 0.365 RESID 60 (K): -1.483 -0.221 -2.059 -2.554 -1.645 0.286 RESID 61 (C): -0.065 -0.257 ----- 0.771 -1.022 0.217 RESID 62 (P): ----- -0.149 -4.335 -2.900 -3.141 ----- RESID 63 (S): -4.342 -0.124 -3.382 -3.655 -2.598 -0.650 RESID 64 (I): -3.048 -0.208 -3.645 -2.426 -2.709 -0.152 RESID 65 (A): -3.024 -0.008 -1.082 -2.496 -2.236 -0.070 RESID 66 (A): 0.431 0.340 -2.973 -2.391 -2.440 -0.176 RESID 67 (A): -0.848 0.387 -3.193 -1.451 -1.516 -0.029 RESID 68 (I): -2.894 0.439 -2.161 -4.099 -1.242 0.145 RESID 69 (A): -1.232 -0.002 -1.699 -3.233 -2.075 -0.543 RESID 70 (A): -0.724 -0.384 -3.138 -1.528 -1.586 0.521 RESID 71 (V): 1.746 -0.635 -2.524 -1.461 -2.161 0.509 RESID 72 (N): -2.758 -0.022 -1.854 -3.493 -3.010 -0.054 RESID 73 (A): -1.408 0.118 -2.410 -3.136 -1.708 -0.201 RESID 74 (L): 2.284 -0.015 -4.133 -3.191 -0.926 0.064 RESID 75 (H): -1.149 -0.299 -1.071 -1.743 -1.180 0.359 RESID 76 (G): 1.050 ----- ----- -2.361 ----- -0.131 RESID 77 (R): -0.616 -0.053 -1.908 -3.971 -2.231 -0.396 RESID 78 (W): -2.313 -0.187 -2.655 -3.317 -3.438 -0.193 RESID 79 (F): 5.270 -0.124 -4.673 -1.330 -1.981 0.256 RESID 80 (A): 6.268 -0.500 -3.400 -3.815 -3.618 0.330 RESID 81 (G): -2.100 ----- -2.247 -2.279 ----- 0.445 RESID 82 (K): 2.398 -0.175 -2.890 -3.074 -1.288 -0.126 RESID 83 (M): 0.455 -0.500 -1.550 -2.017 -2.856 -0.417 RESID 84 (I): 2.694 0.253 -2.153 -1.111 -1.708 -0.092 RESID 85 (T): 1.315 0.799 ----- -2.941 -2.766 -0.561 RESID 86 (A): 4.753 0.388 -2.290 -3.820 0.416 2.614 RESID 87 (A): -3.461 -0.560 -1.932 -2.570 -1.571 -0.386 RESID 88 (Y): -0.342 -0.140 -3.191 -0.623 -3.103 -0.295 RESID 89 (V): 5.759 -0.142 ----- -2.572 0.320 -0.563 RESID 90 (P): ----- -0.281 ----- -2.451 -0.934 ----- RESID 91 (L): 0.635 -0.247 ----- -3.211 -2.101 0.386 RESID 92 (P): ----- 0.169 -0.615 -1.595 -3.308 ----- RESID 93 (T): -1.668 -0.560 -3.026 -2.775 -4.170 -1.388 RESID 94 (Y): 1.059 -0.662 -2.625 -2.517 -1.303 -0.432 RESID 95 (H): -2.111 -0.122 -3.191 -4.917 -2.852 -0.602 RESID 96 (N): -0.499 0.089 -1.244 -2.668 -2.033 -0.394 RESID 97 (L): 0.549 -0.461 ----- -2.707 -2.771 -0.163 RESID 98 (F): -1.986 -0.111 ----- -0.390 -3.486 -0.021 RESID 99 (P): ----- -0.160 -0.133 -1.307 -2.852 ----- RESID 100 (D): -2.367 -0.376 -2.836 -3.483 -3.974 0.784 RESID 101 (S): -1.631 -0.262 -2.837 -3.128 -1.242 0.355 RESID 102 (M): 3.632 -0.963 -2.545 -1.465 -0.977 -0.618 RESID 103 (T): -8.475 -0.159 -1.641 -4.033 -2.906 -0.389 RESID 104 (A): 0.560 -0.055 -2.825 -2.698 -2.405 -0.790 RESID 105 (T): -2.346 -0.089 -2.568 -1.955 -0.129 0.776 RESID 106 (Q): 3.676 -0.247 -1.603 -1.253 -2.383 0.084 RESID 107 (L): -0.952 -0.034 -3.239 -2.682 -4.211 -0.208 RESID 108 (L): -4.691 -0.005 -2.537 -3.348 -3.511 0.095 RESID 109 (V): 0.919 -0.059 ----- -3.151 -1.060 -0.023 RESID 110 (P): ----- -0.313 -2.432 -2.659 -3.112 ----- RESID 111 (S): 5.759 -0.525 -1.289 -1.543 -4.828 0.489 RESID 112 (R): -0.178 -0.280 -1.448 -2.689 -4.113 -0.860 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 104 Average Difference: 0.273 +/- 2.905 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 105 Average Difference: 0.151 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.867 ppm Count: 99 Average Difference: 2.673 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 2.801 ppm Count: 111 Average Difference: 2.607 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 2.715 ppm Count: 105 Average Difference: 2.482 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 103 Average Difference: 0.011 +/- 0.608 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 120.845 4.874 RESID 2 (Q): HA 4.571 4.571 4.740 -0.169 RESID 2 (Q): CA 50.502 50.502 54.159 -3.657 RESID 2 (Q): CB 26.254 26.254 31.441 -5.187 RESID 2 (Q): H 8.471 8.471 8.179 0.292 RESID 3 (P): HA 4.311 4.311 4.424 -0.113 RESID 3 (P): C 173.634 173.634 175.783 -2.149 RESID 3 (P): CA 60.349 60.349 63.217 -2.868 RESID 3 (P): CB 29.678 29.678 30.891 -1.213 RESID 4 (L): N 122.253 122.253 125.676 -3.423 RESID 4 (L): HA 4.133 4.133 4.509 -0.376 RESID 4 (L): C 172.946 172.946 175.806 -2.860 RESID 4 (L): CA 51.900 51.900 54.525 -2.625 RESID 4 (L): CB 39.711 39.711 41.732 -2.021 RESID 4 (L): H 7.912 7.912 7.755 0.157 RESID 5 (A): N 122.619 122.619 126.766 -4.147 RESID 5 (A): HA 2.385 2.385 4.028 -1.643 RESID 5 (A): C 174.164 174.164 176.821 -2.657 RESID 5 (A): CA 49.205 49.205 51.719 -2.514 RESID 5 (A): CB 17.058 17.058 17.915 -0.857 RESID 5 (A): H 7.415 7.415 8.429 -1.014 RESID 6 (T): N 112.768 112.768 113.527 -0.759 RESID 6 (T): HA 4.393 4.393 4.461 -0.068 RESID 6 (T): C 168.908 168.908 176.020 -7.112 RESID 6 (T): CA 56.371 56.371 60.451 -4.080 RESID 6 (T): CB 68.874 68.874 70.661 -1.787 RESID 6 (T): H 6.601 6.601 7.813 -1.212 RESID 7 (Q): N 111.707 111.707 119.798 -8.091 RESID 7 (Q): HA 4.344 4.344 4.290 0.054 RESID 7 (Q): C 171.068 171.068 174.876 -3.808 RESID 7 (Q): CA 53.795 53.795 56.563 -2.768 RESID 7 (Q): CB 28.252 28.252 26.686 1.566 RESID 7 (Q): H 8.547 8.547 8.880 -0.333 RESID 8 (C): N 118.669 118.669 116.757 1.912 RESID 8 (C): HA 5.389 5.389 5.076 0.313 RESID 8 (C): C 171.026 171.026 173.186 -2.160 RESID 8 (C): CA 53.652 53.652 57.144 -3.492 RESID 8 (C): CB 29.416 29.416 31.563 -2.147 RESID 8 (C): H 8.558 8.558 7.704 0.854 RESID 9 (F): N 117.117 117.117 118.569 -1.452 RESID 9 (F): HA 5.369 5.369 5.192 0.177 RESID 9 (F): C 168.313 168.313 172.362 -4.049 RESID 9 (F): CA 53.341 53.341 56.034 -2.693 RESID 9 (F): CB 39.008 39.008 41.572 -2.564 RESID 9 (F): H 9.533 9.533 8.732 0.801 RESID 10 (Q): N 118.344 118.344 116.235 2.109 RESID 10 (Q): HA 5.063 5.063 5.054 0.009 RESID 10 (Q): C 173.280 173.280 174.173 -0.893 RESID 10 (Q): CA 50.242 50.242 53.675 -3.433 RESID 10 (Q): CB 30.263 30.263 32.691 -2.428 RESID 10 (Q): H 9.299 9.299 9.089 0.210 RESID 11 (L): N 128.664 128.664 120.261 8.403 RESID 11 (L): HA 5.474 5.474 5.261 0.212 RESID 11 (L): C 173.987 173.987 177.510 -3.523 RESID 11 (L): CA 50.153 50.153 53.432 -3.279 RESID 11 (L): CB 41.779 41.779 44.674 -2.895 RESID 11 (L): H 9.679 9.679 8.019 1.660 RESID 12 (S): N 115.661 115.661 114.153 1.508 RESID 12 (S): HA 4.877 4.877 4.713 0.164 RESID 12 (S): C 170.086 170.086 172.968 -2.882 RESID 12 (S): CA 54.698 54.698 58.063 -3.365 RESID 12 (S): CB 63.054 63.054 63.519 -0.465 RESID 12 (S): H 8.717 8.717 8.452 0.265 RESID 13 (N): N 114.812 114.812 118.453 -3.641 RESID 13 (N): HA 4.165 4.165 4.498 -0.333 RESID 13 (N): C 171.867 171.867 173.936 -2.069 RESID 13 (N): CA 51.269 51.269 53.124 -1.855 RESID 13 (N): CB 34.988 34.988 39.145 -4.157 RESID 13 (N): H 8.563 8.563 7.756 0.807 RESID 14 (M): N 113.100 113.100 117.851 -4.751 RESID 14 (M): HA 4.258 4.258 3.883 0.375 RESID 14 (M): C 171.935 171.935 175.306 -3.371 RESID 14 (M): CA 53.020 53.020 54.983 -1.964 RESID 14 (M): CB 29.746 29.746 32.298 -2.553 RESID 14 (M): H 8.261 8.261 7.705 0.556 RESID 15 (F): N 108.769 108.769 110.838 -2.069 RESID 15 (F): HA 4.485 4.485 4.747 -0.262 RESID 15 (F): C 170.024 170.024 172.705 -2.681 RESID 15 (F): CA 53.080 53.080 55.607 -2.527 RESID 15 (F): CB 36.300 36.300 40.447 -4.147 RESID 15 (F): H 6.804 6.804 6.642 0.162 RESID 16 (N): N 117.922 117.922 117.621 0.301 RESID 16 (N): HA 4.932 4.932 5.343 -0.411 RESID 16 (N): CA 47.510 47.510 50.634 -3.124 RESID 16 (N): CB 36.512 36.512 40.135 -3.623 RESID 16 (N): H 8.681 8.681 8.495 0.186 RESID 17 (P): HA 4.102 4.102 4.466 -0.364 RESID 17 (P): C 174.773 174.773 177.218 -2.445 RESID 17 (P): CA 61.933 61.933 65.239 -3.306 RESID 17 (P): CB 29.557 29.557 32.242 -2.685 RESID 18 (Q): N 116.462 116.462 115.750 0.712 RESID 18 (Q): HA 4.146 4.146 4.199 -0.054 RESID 18 (Q): C 174.423 174.423 175.606 -1.183 RESID 18 (Q): CA 54.067 54.067 56.489 -2.422 RESID 18 (Q): CB 26.326 26.326 28.968 -2.642 RESID 18 (Q): H 7.934 7.934 8.306 -0.372 RESID 19 (T): N 112.362 112.362 116.111 -3.749 RESID 19 (T): HA 4.176 4.176 4.433 -0.257 RESID 19 (T): C 171.908 171.908 172.636 -0.728 RESID 19 (T): CA 59.509 59.509 61.634 -2.125 RESID 19 (T): CB 66.360 66.360 68.473 -2.113 RESID 19 (T): H 7.723 7.723 7.575 0.148 RESID 20 (E): N 120.326 120.326 119.629 0.697 RESID 20 (E): HA 3.658 3.658 3.453 0.205 RESID 20 (E): C 173.311 173.311 174.451 -1.140 RESID 20 (E): CA 53.164 53.164 53.852 -0.688 RESID 20 (E): CB 25.837 25.837 30.762 -4.925 RESID 20 (E): H 7.312 7.312 7.961 -0.649 RESID 21 (E): N 120.796 120.796 118.697 2.099 RESID 21 (E): HA 4.162 4.162 4.318 -0.156 RESID 21 (E): C 173.747 173.747 175.266 -1.519 RESID 21 (E): CA 53.873 53.873 54.865 -0.992 RESID 21 (E): CB 28.445 28.445 32.394 -3.949 RESID 21 (E): H 8.011 8.011 7.462 0.549 RESID 22 (E): N 121.370 121.370 119.365 2.005 RESID 22 (E): HA 4.393 4.393 4.429 -0.036 RESID 22 (E): C 173.536 173.536 176.670 -3.134 RESID 22 (E): CA 52.982 52.982 56.065 -3.083 RESID 22 (E): CB 28.012 28.012 29.999 -1.987 RESID 22 (E): H 8.039 8.039 8.317 -0.278 RESID 23 (V): N 123.340 123.340 120.555 2.785 RESID 23 (V): HA 3.901 3.901 3.813 0.088 RESID 23 (V): C 175.077 175.077 176.920 -1.843 RESID 23 (V): CA 61.540 61.540 64.598 -3.058 RESID 23 (V): CB 29.361 29.361 30.944 -1.583 RESID 23 (V): H 8.447 8.447 8.414 0.033 RESID 24 (G): N 114.476 114.476 115.555 -1.079 RESID 24 (G): C 173.717 173.717 175.488 -1.771 RESID 24 (G): CA 42.667 42.667 44.939 -2.272 RESID 24 (G): H 9.087 9.087 8.507 0.580 RESID 25 (W): N 121.382 121.382 121.539 -0.157 RESID 25 (W): HA 4.214 4.214 4.394 -0.180 RESID 25 (W): C 174.056 174.056 175.380 -1.324 RESID 25 (W): CA 56.093 56.093 58.146 -2.053 RESID 25 (W): CB 25.016 25.016 28.564 -3.548 RESID 26 (D): N 118.789 118.789 119.652 -0.863 RESID 26 (D): HA 3.261 3.261 4.221 -0.960 RESID 26 (D): C 174.709 174.709 177.879 -3.170 RESID 26 (D): CA 52.705 52.705 56.482 -3.777 RESID 26 (D): CB 34.503 34.503 39.091 -4.588 RESID 26 (D): H 7.939 7.939 7.914 0.025 RESID 27 (T): N 118.934 118.934 116.464 2.470 RESID 27 (T): HA 3.552 3.552 3.967 -0.415 RESID 27 (T): C 172.390 172.390 176.401 -4.011 RESID 27 (T): CA 63.307 63.307 67.685 -4.378 RESID 27 (T): CB 65.331 65.331 68.577 -3.246 RESID 27 (T): H 7.103 7.103 8.212 -1.109 RESID 28 (E): N 120.484 120.484 120.499 -0.015 RESID 28 (E): HA 3.978 3.978 4.186 -0.208 RESID 28 (E): C 175.447 175.447 178.566 -3.119 RESID 28 (E): CA 56.760 56.760 59.509 -2.749 RESID 28 (E): CB 26.418 26.418 29.475 -3.057 RESID 28 (E): H 7.473 7.473 8.552 -1.079 RESID 29 (I): N 116.961 116.961 118.447 -1.486 RESID 29 (I): HA 3.773 3.773 4.010 -0.237 RESID 29 (I): C 174.605 174.605 177.730 -3.125 RESID 29 (I): CA 61.243 61.243 64.492 -3.249 RESID 29 (I): CB 35.267 35.267 37.983 -2.716 RESID 29 (I): H 7.113 7.113 7.578 -0.465 RESID 30 (K): N 118.457 118.457 119.780 -1.323 RESID 30 (K): HA 3.430 3.430 4.038 -0.608 RESID 30 (K): C 174.886 174.886 178.509 -3.623 RESID 30 (K): CA 57.872 57.872 59.108 -1.236 RESID 30 (K): CB 29.680 29.680 31.842 -2.162 RESID 30 (K): H 7.480 7.480 8.318 -0.838 RESID 31 (D): N 118.630 118.630 119.650 -1.020 RESID 31 (D): HA 4.233 4.233 4.451 -0.218 RESID 31 (D): C 175.558 175.558 177.207 -1.649 RESID 31 (D): CA 55.137 55.137 57.593 -2.456 RESID 31 (D): CB 36.829 36.829 41.012 -4.183 RESID 31 (D): H 8.334 8.334 7.608 0.726 RESID 32 (D): N 120.576 120.576 118.914 1.662 RESID 32 (D): HA 4.277 4.277 4.490 -0.213 RESID 32 (D): C 176.966 176.966 178.090 -1.124 RESID 32 (D): CA 54.829 54.829 57.063 -2.234 RESID 32 (D): CB 37.331 37.331 40.950 -3.619 RESID 32 (D): H 8.189 8.189 7.740 0.449 RESID 33 (V): N 121.083 121.083 116.860 4.223 RESID 33 (V): HA 3.444 3.444 4.000 -0.556 RESID 33 (V): C 175.529 175.529 177.151 -1.622 RESID 33 (V): CA 64.511 64.511 63.967 0.544 RESID 33 (V): CB 28.920 28.920 31.780 -2.860 RESID 33 (V): H 8.069 8.069 7.420 0.649 RESID 34 (I): N 122.145 122.145 122.329 -0.184 RESID 34 (I): HA 3.272 3.272 3.889 -0.617 RESID 34 (I): C 174.723 174.723 178.822 -4.099 RESID 34 (I): CA 63.723 63.723 64.858 -1.135 RESID 34 (I): CB 35.949 35.949 38.205 -2.256 RESID 34 (I): H 8.887 8.887 8.130 0.757 RESID 35 (E): N 117.927 117.927 119.428 -1.501 RESID 35 (E): HA 3.830 3.830 3.920 -0.090 RESID 35 (E): C 176.747 176.747 178.881 -2.134 RESID 35 (E): CA 57.183 57.183 59.916 -2.732 RESID 35 (E): CB 26.969 26.969 29.007 -2.038 RESID 35 (E): H 8.565 8.565 7.926 0.639 RESID 36 (E): N 117.299 117.299 118.208 -0.909 RESID 36 (E): HA 4.012 4.012 4.145 -0.133 RESID 36 (E): C 176.604 176.604 179.384 -2.780 RESID 36 (E): CA 56.357 56.357 59.280 -2.923 RESID 36 (E): CB 26.612 26.612 29.588 -2.976 RESID 36 (E): H 7.523 7.523 8.209 -0.686 RESID 37 (C): N 116.308 116.308 118.571 -2.263 RESID 37 (C): HA 4.141 4.141 4.290 -0.149 RESID 37 (C): C 175.888 175.888 176.733 -0.845 RESID 37 (C): CA 61.915 61.915 62.385 -0.470 RESID 37 (C): CB 24.513 24.513 26.593 -2.080 RESID 37 (C): H 8.754 8.754 7.764 0.990 RESID 38 (N): N 121.598 121.598 118.819 2.779 RESID 38 (N): HA 4.452 4.452 4.507 -0.055 RESID 38 (N): C 174.340 174.340 176.552 -2.212 RESID 38 (N): CA 52.249 52.249 55.312 -3.063 RESID 38 (N): CB 34.488 34.488 37.990 -3.502 RESID 38 (N): H 8.800 8.800 8.341 0.459 RESID 39 (K): N 119.297 119.297 116.994 2.303 RESID 39 (K): HA 4.002 4.002 4.042 -0.040 RESID 39 (K): C 174.388 174.388 176.719 -2.331 RESID 39 (K): CA 55.239 55.239 57.134 -1.895 RESID 39 (K): CB 29.477 29.477 32.289 -2.812 RESID 39 (K): H 7.427 7.427 7.358 0.069 RESID 40 (H): N 114.421 114.421 114.830 -0.409 RESID 40 (H): HA 4.896 4.896 4.808 0.088 RESID 40 (H): C 171.895 171.895 176.284 -4.389 RESID 40 (H): CA 51.758 51.758 56.930 -5.172 RESID 40 (H): CB 28.775 28.775 32.232 -3.457 RESID 40 (H): H 7.453 7.453 7.747 -0.294 RESID 41 (G): N 106.587 106.587 105.893 0.694 RESID 41 (G): C 171.376 171.376 173.872 -2.496 RESID 41 (G): CA 42.388 42.388 45.288 -2.900 RESID 41 (G): H 7.599 7.599 8.373 -0.774 RESID 42 (G): N 107.066 107.066 109.189 -2.123 RESID 42 (G): C 169.120 169.120 171.891 -2.771 RESID 42 (G): CA 41.518 41.518 44.813 -3.295 RESID 42 (G): H 7.942 7.942 8.099 -0.157 RESID 43 (V): N 114.640 114.640 119.145 -4.505 RESID 43 (V): HA 4.527 4.527 4.515 0.012 RESID 43 (V): C 169.861 169.861 174.927 -5.066 RESID 43 (V): CA 58.404 58.404 59.226 -0.822 RESID 43 (V): CB 31.692 31.692 34.380 -2.688 RESID 43 (V): H 8.679 8.679 8.229 0.450 RESID 44 (I): N 115.792 115.792 121.865 -6.073 RESID 44 (I): HA 4.918 4.918 4.918 -0.000 RESID 44 (I): C 172.246 172.246 174.689 -2.443 RESID 44 (I): CA 57.770 57.770 60.692 -2.922 RESID 44 (I): CB 37.197 37.197 39.667 -2.470 RESID 44 (I): H 8.587 8.587 8.493 0.094 RESID 45 (H): N 122.684 122.684 117.083 5.601 RESID 45 (H): HA 4.426 4.426 4.872 -0.446 RESID 45 (H): C 168.452 168.452 173.008 -4.556 RESID 45 (H): CA 55.548 55.548 56.085 -0.537 RESID 45 (H): CB 31.632 31.632 34.383 -2.751 RESID 45 (H): H 7.791 7.791 7.756 0.035 RESID 46 (I): N 123.917 123.917 123.872 0.045 RESID 46 (I): HA 5.120 5.120 4.944 0.176 RESID 46 (I): C 170.171 170.171 173.437 -3.266 RESID 46 (I): CA 56.063 56.063 59.391 -3.328 RESID 46 (I): CB 39.753 39.753 42.079 -2.326 RESID 46 (I): H 7.391 7.391 8.225 -0.834 RESID 47 (Y): N 125.750 125.750 127.101 -1.351 RESID 47 (Y): HA 4.370 4.370 4.827 -0.457 RESID 47 (Y): C 171.029 171.029 172.975 -1.946 RESID 47 (Y): CA 54.800 54.800 56.171 -1.371 RESID 47 (Y): CB 39.851 39.851 41.788 -1.937 RESID 47 (Y): H 9.055 9.055 8.801 0.254 RESID 48 (V): N 129.720 129.720 128.263 1.457 RESID 48 (V): HA 3.869 3.869 4.160 -0.291 RESID 48 (V): C 170.949 170.949 173.624 -2.675 RESID 48 (V): CA 59.328 59.328 60.725 -1.397 RESID 48 (V): CB 29.022 29.022 33.396 -4.374 RESID 48 (V): H 8.290 8.290 8.472 -0.182 RESID 49 (D): N 125.287 125.287 128.758 -3.471 RESID 49 (D): HA 4.703 4.703 4.816 -0.113 RESID 49 (D): C 173.851 173.851 176.344 -2.493 RESID 49 (D): CA 50.349 50.349 52.532 -2.183 RESID 49 (D): CB 38.139 38.139 42.021 -3.882 RESID 49 (D): H 8.274 8.274 8.173 0.101 RESID 50 (K): N 125.099 125.099 125.214 -0.115 RESID 50 (K): HA 4.096 4.096 3.612 0.484 RESID 50 (K): C 173.120 173.120 177.790 -4.670 RESID 50 (K): CA 56.284 56.284 58.574 -2.289 RESID 50 (K): CB 29.763 29.763 32.306 -2.543 RESID 50 (K): H 8.090 8.090 8.688 -0.598 RESID 51 (N): N 114.422 114.422 116.506 -2.084 RESID 51 (N): HA 4.931 4.931 4.890 0.041 RESID 51 (N): C 172.685 172.685 176.188 -3.503 RESID 51 (N): CA 50.744 50.744 54.482 -3.738 RESID 51 (N): CB 37.036 37.036 38.898 -1.861 RESID 51 (N): H 8.272 8.272 8.712 -0.440 RESID 52 (S): N 115.013 115.013 116.075 -1.062 RESID 52 (S): HA 4.410 4.410 4.417 -0.007 RESID 52 (S): C 172.628 172.628 174.766 -2.138 RESID 52 (S): CA 55.035 55.035 60.258 -5.223 RESID 52 (S): CB 61.604 61.604 63.266 -1.662 RESID 52 (S): H 7.920 7.920 7.796 0.124 RESID 53 (A): N 129.163 129.163 123.034 6.129 RESID 53 (A): HA 4.088 4.088 3.993 0.095 RESID 53 (A): C 175.951 175.951 177.065 -1.114 RESID 53 (A): CA 51.409 51.409 54.208 -2.799 RESID 53 (A): CB 15.878 15.878 17.091 -1.214 RESID 53 (A): H 8.837 8.837 8.693 0.144 RESID 54 (Q): N 113.081 113.081 119.499 -6.418 RESID 54 (Q): HA 4.202 4.202 4.350 -0.148 RESID 54 (Q): C 173.388 173.388 175.913 -2.525 RESID 54 (Q): CA 52.993 52.993 54.471 -1.478 RESID 54 (Q): CB 26.360 26.360 29.610 -3.250 RESID 54 (Q): H 7.836 7.836 8.052 -0.216 RESID 55 (G): N 108.967 108.967 107.222 1.745 RESID 55 (G): CA 45.087 45.087 44.809 0.278 RESID 55 (G): H 7.191 7.191 8.358 -1.167 RESID 56 (N): N 114.505 114.505 117.030 -2.525 RESID 56 (N): HA 5.520 5.520 4.791 0.729 RESID 56 (N): C 172.166 172.166 174.511 -2.345 RESID 56 (N): CA 50.462 50.462 53.441 -2.978 RESID 56 (N): CB 38.400 38.400 40.265 -1.865 RESID 56 (N): H 7.614 7.614 7.902 -0.288 RESID 57 (V): N 119.859 119.859 117.366 2.493 RESID 57 (V): HA 4.692 4.692 4.421 0.271 RESID 57 (V): C 170.667 170.667 174.081 -3.414 RESID 57 (V): CA 58.163 58.163 61.155 -2.992 RESID 57 (V): CB 33.663 33.663 36.362 -2.700 RESID 57 (V): H 8.354 8.354 7.736 0.618 RESID 58 (Y): N 128.478 128.478 122.360 6.118 RESID 58 (Y): HA 4.937 4.937 4.726 0.211 RESID 58 (Y): C 170.605 170.605 174.051 -3.446 RESID 58 (Y): CA 55.354 55.354 57.357 -2.003 RESID 58 (Y): CB 37.775 37.775 41.289 -3.514 RESID 58 (Y): H 9.275 9.275 9.007 0.268 RESID 59 (V): N 123.117 123.117 123.102 0.015 RESID 59 (V): HA 4.462 4.462 4.649 -0.187 RESID 59 (V): C 170.875 170.875 173.943 -3.068 RESID 59 (V): CA 58.527 58.527 60.245 -1.718 RESID 59 (V): CB 32.611 32.611 35.597 -2.986 RESID 59 (V): H 8.860 8.860 8.739 0.121 RESID 60 (K): N 123.266 123.266 127.436 -4.170 RESID 60 (K): HA 4.745 4.745 4.566 0.179 RESID 60 (K): C 173.399 173.399 175.232 -1.833 RESID 60 (K): CA 52.207 52.207 54.688 -2.481 RESID 60 (K): CB 34.244 34.244 33.344 0.899 RESID 60 (K): H 8.668 8.668 8.521 0.147 RESID 61 (C): N 125.267 125.267 127.120 -1.853 RESID 61 (C): HA 4.740 4.740 4.765 -0.025 RESID 61 (C): CA 56.393 56.393 56.397 -0.004 RESID 61 (C): CB 27.416 27.416 29.134 -1.718 RESID 61 (C): H 9.207 9.207 8.935 0.272 RESID 62 (P): HA 4.266 4.266 4.481 -0.215 RESID 62 (P): C 171.443 171.443 175.952 -4.509 RESID 62 (P): CA 61.167 61.167 63.791 -2.624 RESID 62 (P): CB 29.450 29.450 32.261 -2.811 RESID 63 (S): N 108.558 108.558 113.255 -4.697 RESID 63 (S): HA 4.606 4.606 4.695 -0.089 RESID 63 (S): C 171.147 171.147 174.398 -3.251 RESID 63 (S): CA 53.259 53.259 56.767 -3.508 RESID 63 (S): CB 63.378 63.378 66.755 -3.377 RESID 63 (S): H 6.990 6.990 7.801 -0.811 RESID 64 (I): N 122.885 122.885 124.912 -2.027 RESID 64 (I): HA 3.462 3.462 3.797 -0.335 RESID 64 (I): C 174.204 174.204 177.511 -3.307 RESID 64 (I): CA 62.955 62.955 65.440 -2.485 RESID 64 (I): CB 35.297 35.297 37.767 -2.470 RESID 64 (I): H 8.786 8.786 8.913 -0.127 RESID 65 (A): N 120.653 120.653 121.259 -0.606 RESID 65 (A): HA 3.890 3.890 4.078 -0.188 RESID 65 (A): C 177.926 177.926 179.381 -1.455 RESID 65 (A): CA 52.772 52.772 54.984 -2.212 RESID 65 (A): CB 15.552 15.552 17.661 -2.109 RESID 65 (A): H 8.287 8.287 8.476 -0.189 RESID 66 (A): N 119.802 119.802 121.159 -1.357 RESID 66 (A): HA 4.344 4.344 4.061 0.283 RESID 66 (A): C 176.063 176.063 179.036 -2.973 RESID 66 (A): CA 52.108 52.108 54.603 -2.495 RESID 66 (A): CB 16.106 16.106 18.792 -2.686 RESID 66 (A): H 7.952 7.952 7.495 0.457 RESID 67 (A): N 121.626 121.626 122.173 -0.547 RESID 67 (A): HA 4.398 4.398 3.952 0.446 RESID 67 (A): C 175.824 175.824 179.441 -3.617 RESID 67 (A): CA 53.135 53.135 54.759 -1.624 RESID 67 (A): CB 17.020 17.020 18.321 -1.301 RESID 67 (A): H 7.332 7.332 7.548 -0.216 RESID 68 (I): N 117.793 117.793 119.624 -1.831 RESID 68 (I): HA 4.185 4.185 3.801 0.384 RESID 68 (I): C 176.163 176.163 178.205 -2.042 RESID 68 (I): CA 61.323 61.323 65.313 -3.990 RESID 68 (I): CB 36.657 36.657 37.839 -1.182 RESID 68 (I): H 8.655 8.655 8.559 0.096 RESID 69 (A): N 119.051 119.051 120.629 -1.578 RESID 69 (A): HA 3.836 3.836 3.783 0.053 RESID 69 (A): C 177.325 177.325 179.232 -1.907 RESID 69 (A): CA 51.781 51.781 54.792 -3.011 RESID 69 (A): CB 15.767 15.767 17.729 -1.962 RESID 69 (A): H 7.377 7.377 7.613 -0.236 RESID 70 (A): N 121.378 121.378 122.288 -0.910 RESID 70 (A): HA 3.544 3.544 3.880 -0.336 RESID 70 (A): C 176.012 176.012 179.129 -3.117 RESID 70 (A): CA 52.966 52.966 54.780 -1.814 RESID 70 (A): CB 16.740 16.740 18.189 -1.449 RESID 70 (A): H 7.798 7.798 7.724 0.074 RESID 71 (V): N 119.944 119.944 118.345 1.599 RESID 71 (V): HA 2.524 2.524 2.994 -0.470 RESID 71 (V): C 175.408 175.408 177.913 -2.505 RESID 71 (V): CA 64.993 64.993 66.909 -1.916 RESID 71 (V): CB 28.184 28.184 31.099 -2.915 RESID 71 (V): H 8.662 8.662 8.062 0.600 RESID 72 (N): N 114.981 114.981 117.501 -2.520 RESID 72 (N): HA 4.244 4.244 4.334 -0.090 RESID 72 (N): C 174.490 174.490 176.464 -1.974 RESID 72 (N): CA 52.776 52.776 56.187 -3.411 RESID 72 (N): CB 35.394 35.394 38.445 -3.051 RESID 72 (N): H 8.061 8.061 7.907 0.154 RESID 73 (A): N 120.308 120.308 121.399 -1.091 RESID 73 (A): HA 4.162 4.162 4.098 0.064 RESID 73 (A): C 176.245 176.245 179.046 -2.801 RESID 73 (A): CA 51.058 51.058 54.475 -3.417 RESID 73 (A): CB 17.457 17.457 19.109 -1.652 RESID 73 (A): H 7.230 7.230 7.802 -0.572 RESID 74 (L): N 118.156 118.156 116.748 1.408 RESID 74 (L): HA 4.021 4.021 4.133 -0.112 RESID 74 (L): C 173.863 173.863 177.250 -3.387 RESID 74 (L): CA 53.853 53.853 56.269 -2.416 RESID 74 (L): CB 41.552 41.552 42.068 -0.516 RESID 74 (L): H 7.856 7.856 7.921 -0.065 RESID 75 (H): N 117.126 117.126 118.884 -1.758 RESID 75 (H): HA 3.830 3.830 4.220 -0.390 RESID 75 (H): C 174.851 174.851 175.950 -1.099 RESID 75 (H): CA 56.621 56.621 58.238 -1.617 RESID 75 (H): CB 28.299 28.299 29.458 -1.159 RESID 75 (H): H 8.434 8.434 8.102 0.332 RESID 76 (G): N 116.761 116.761 116.164 0.597 RESID 76 (G): CA 42.221 42.221 44.875 -2.654 RESID 76 (G): H 8.418 8.418 8.460 -0.042 RESID 77 (R): N 120.430 120.430 118.931 1.499 RESID 77 (R): HA 4.248 4.248 4.222 0.026 RESID 77 (R): C 173.536 173.536 174.833 -1.297 RESID 77 (R): CA 53.029 53.029 56.016 -2.987 RESID 77 (R): CB 29.058 29.058 31.647 -2.589 RESID 77 (R): H 7.385 7.385 7.357 0.028 RESID 78 (W): N 122.989 122.989 118.637 4.352 RESID 78 (W): HA 4.941 4.941 5.023 -0.082 RESID 78 (W): C 173.888 173.888 176.219 -2.331 RESID 78 (W): CA 54.234 54.234 56.453 -2.219 RESID 78 (W): CB 26.923 26.923 31.322 -4.399 RESID 78 (W): H 8.463 8.463 8.366 0.097 RESID 79 (F): N 126.899 126.899 122.468 4.431 RESID 79 (F): HA 4.637 4.637 4.922 -0.285 RESID 79 (F): C 171.696 171.696 175.655 -3.959 RESID 79 (F): CA 54.624 54.624 55.930 -1.306 RESID 79 (F): CB 39.577 39.577 42.046 -2.469 RESID 79 (F): H 9.500 9.500 9.046 0.454 RESID 80 (A): N 130.285 130.285 124.623 5.662 RESID 80 (A): HA 3.705 3.705 4.227 -0.522 RESID 80 (A): C 174.560 174.560 177.519 -2.959 RESID 80 (A): CA 49.993 49.993 52.476 -2.483 RESID 80 (A): CB 14.479 14.479 16.946 -2.467 RESID 80 (A): H 8.840 8.840 8.354 0.486 RESID 81 (G): N 102.771 102.771 108.400 -5.629 RESID 81 (G): C 171.087 171.087 173.448 -2.361 RESID 81 (G): CA 42.891 42.891 45.353 -2.462 RESID 81 (G): H 8.268 8.268 8.376 -0.108 RESID 82 (K): N 120.307 120.307 116.440 3.867 RESID 82 (K): HA 4.469 4.469 4.563 -0.094 RESID 82 (K): C 170.688 170.688 173.750 -3.062 RESID 82 (K): CA 52.029 52.029 54.544 -2.515 RESID 82 (K): CB 32.776 32.776 34.003 -1.227 RESID 82 (K): H 7.791 7.791 7.723 0.068 RESID 83 (M): N 121.212 121.212 120.954 0.258 RESID 83 (M): HA 3.871 3.871 4.261 -0.390 RESID 83 (M): C 173.474 173.474 174.378 -0.904 RESID 83 (M): CA 51.968 51.968 53.495 -1.527 RESID 83 (M): CB 30.275 30.275 32.874 -2.599 RESID 83 (M): H 7.953 7.953 8.385 -0.432 RESID 84 (I): N 128.512 128.512 124.812 3.700 RESID 84 (I): HA 4.230 4.230 3.893 0.337 RESID 84 (I): C 173.459 173.459 175.705 -2.246 RESID 84 (I): CA 58.832 58.832 60.151 -1.319 RESID 84 (I): CB 36.088 36.088 37.837 -1.749 RESID 84 (I): H 8.683 8.683 8.133 0.550 RESID 85 (T): N 115.456 115.456 114.487 0.969 RESID 85 (T): HA 4.825 4.825 4.069 0.756 RESID 85 (T): CA 56.520 56.520 59.521 -3.001 RESID 85 (T): CB 68.803 68.803 71.852 -3.049 RESID 85 (T): H 7.318 7.318 7.738 -0.420 RESID 86 (A): N 128.004 128.004 123.794 4.210 RESID 86 (A): HA 5.542 5.542 5.527 0.015 RESID 86 (A): C 173.070 173.070 175.200 -2.130 RESID 86 (A): CA 47.491 47.491 50.364 -2.873 RESID 86 (A): CB 22.241 22.241 22.733 -0.492 RESID 86 (A): H 10.712 10.712 8.848 1.864 RESID 87 (A): N 122.902 122.902 123.654 -0.752 RESID 87 (A): HA 4.499 4.499 5.004 -0.505 RESID 87 (A): C 173.781 173.781 175.143 -1.362 RESID 87 (A): CA 47.989 47.989 51.641 -3.651 RESID 87 (A): CB 19.981 19.981 22.162 -2.181 RESID 87 (A): H 8.413 8.413 8.693 -0.280 RESID 88 (Y): N 120.267 120.267 119.890 0.377 RESID 88 (Y): HA 4.723 4.723 5.126 -0.403 RESID 88 (Y): C 173.615 173.615 176.823 -3.208 RESID 88 (Y): CA 57.556 57.556 58.572 -1.016 RESID 88 (Y): CB 36.474 36.474 40.014 -3.540 RESID 88 (Y): H 8.311 8.311 8.689 -0.378 RESID 89 (V): N 123.298 123.298 115.391 7.907 RESID 89 (V): HA 4.696 4.696 4.773 -0.077 RESID 89 (V): CA 55.899 55.899 58.390 -2.491 RESID 89 (V): CB 33.445 33.445 34.029 -0.584 RESID 89 (V): H 8.420 8.420 8.302 0.118 RESID 90 (P): HA 4.450 4.450 4.706 -0.256 RESID 90 (P): CA 60.310 60.310 62.649 -2.339 RESID 90 (P): CB 30.489 30.489 31.841 -1.352 RESID 91 (L): N 126.649 126.649 126.519 0.130 RESID 91 (L): HA 3.975 3.975 4.201 -0.226 RESID 91 (L): CA 56.691 56.691 59.822 -3.131 RESID 91 (L): CB 37.139 37.139 39.885 -2.746 RESID 91 (L): H 8.997 8.997 8.694 0.303 RESID 92 (P): HA 4.211 4.211 4.518 -0.307 RESID 92 (P): C 177.175 177.175 177.540 -0.365 RESID 92 (P): CA 63.104 63.104 64.828 -1.724 RESID 92 (P): CB 27.973 27.973 31.385 -3.412 RESID 93 (T): N 112.839 112.839 114.033 -1.194 RESID 93 (T): HA 3.827 3.827 4.483 -0.656 RESID 93 (T): C 172.669 172.669 175.426 -2.757 RESID 93 (T): CA 63.096 63.096 64.643 -1.547 RESID 93 (T): CB 65.968 65.968 70.399 -4.431 RESID 93 (T): H 6.528 6.528 7.627 -1.099 RESID 94 (Y): N 125.195 125.195 123.820 1.375 RESID 94 (Y): HA 3.515 3.515 4.071 -0.556 RESID 94 (Y): C 174.953 174.953 177.313 -2.360 RESID 94 (Y): CA 60.012 60.012 62.700 -2.688 RESID 94 (Y): CB 37.588 37.588 38.757 -1.169 RESID 94 (Y): H 8.263 8.263 8.755 -0.492 RESID 95 (H): N 114.994 114.994 117.515 -2.521 RESID 95 (H): HA 4.187 4.187 4.393 -0.206 RESID 95 (H): C 173.780 173.780 177.337 -3.557 RESID 95 (H): CA 53.471 53.471 60.561 -7.090 RESID 95 (H): CB 26.528 26.528 29.583 -3.055 RESID 95 (H): H 8.529 8.529 7.900 0.629 RESID 96 (N): N 116.599 116.599 114.983 1.616 RESID 96 (N): HA 4.315 4.315 4.487 -0.172 RESID 96 (N): C 175.849 175.849 176.648 -0.799 RESID 96 (N): CA 52.814 52.814 55.701 -2.887 RESID 96 (N): CB 36.453 36.453 38.284 -1.831 RESID 96 (N): H 7.343 7.343 8.328 -0.985 RESID 97 (L): N 119.316 119.316 119.073 0.243 RESID 97 (L): HA 3.406 3.406 3.756 -0.350 RESID 97 (L): CA 54.399 54.399 56.746 -2.347 RESID 97 (L): CB 39.614 39.614 41.791 -2.176 RESID 97 (L): H 7.299 7.299 7.209 0.090 RESID 98 (F): N 113.688 113.688 115.547 -1.859 RESID 98 (F): HA 4.696 4.696 4.813 -0.117 RESID 98 (F): CA 54.399 54.399 54.338 0.061 RESID 98 (F): CB 35.380 35.380 38.348 -2.968 RESID 98 (F): H 7.795 7.795 7.697 0.098 RESID 99 (P): HA 4.430 4.430 4.545 -0.115 RESID 99 (P): C 176.469 176.469 176.595 -0.126 RESID 99 (P): CA 63.174 63.174 64.472 -1.298 RESID 99 (P): CB 28.822 28.822 31.961 -3.139 RESID 100 (D): N 115.482 115.482 117.035 -1.553 RESID 100 (D): HA 4.306 4.306 4.596 -0.290 RESID 100 (D): C 174.886 174.886 177.866 -2.980 RESID 100 (D): CA 53.064 53.064 55.293 -2.229 RESID 100 (D): CB 36.736 36.736 40.396 -3.660 RESID 100 (D): H 8.897 8.897 8.082 0.815 RESID 101 (S): N 114.743 114.743 116.191 -1.448 RESID 101 (S): HA 3.876 3.876 3.938 -0.062 RESID 101 (S): C 173.539 173.539 175.646 -2.107 RESID 101 (S): CA 58.183 58.183 60.348 -2.165 RESID 101 (S): CB 61.403 61.403 62.681 -1.278 RESID 101 (S): H 8.057 8.057 7.551 0.506 RESID 102 (M): N 122.103 122.103 116.659 5.444 RESID 102 (M): HA 3.340 3.340 4.499 -1.159 RESID 102 (M): C 174.488 174.488 176.947 -2.459 RESID 102 (M): CA 56.606 56.606 58.031 -1.425 RESID 102 (M): CB 31.312 31.312 32.618 -1.306 RESID 102 (M): H 7.319 7.319 8.021 -0.702 RESID 103 (T): N 104.780 104.780 110.845 -6.065 RESID 103 (T): HA 4.318 4.318 4.370 -0.052 RESID 103 (T): C 171.121 171.121 175.397 -4.276 RESID 103 (T): CA 57.203 57.203 61.636 -4.433 RESID 103 (T): CB 65.753 65.753 69.325 -3.572 RESID 103 (T): H 7.216 7.216 7.674 -0.458 RESID 104 (A): N 125.795 125.795 127.060 -1.265 RESID 104 (A): HA 4.347 4.347 4.192 0.155 RESID 104 (A): C 174.370 174.370 177.746 -3.376 RESID 104 (A): CA 50.244 50.244 53.273 -3.029 RESID 104 (A): CB 16.077 16.077 19.248 -3.171 RESID 104 (A): H 6.605 6.605 7.504 -0.899 RESID 105 (T): N 111.482 111.482 113.770 -2.288 RESID 105 (T): HA 4.390 4.390 4.414 -0.024 RESID 105 (T): C 171.563 171.563 174.005 -2.442 RESID 105 (T): CA 58.977 58.977 62.175 -3.198 RESID 105 (T): CB 68.537 68.537 68.814 -0.276 RESID 105 (T): H 8.698 8.698 8.374 0.324 RESID 106 (Q): N 123.003 123.003 120.710 2.293 RESID 106 (Q): HA 4.294 4.294 4.573 -0.279 RESID 106 (Q): C 172.973 172.973 174.406 -1.433 RESID 106 (Q): CA 52.710 52.710 54.016 -1.306 RESID 106 (Q): CB 27.282 27.282 29.313 -2.031 RESID 106 (Q): H 7.944 7.944 7.837 0.107 RESID 107 (L): N 124.765 124.765 126.569 -1.804 RESID 107 (L): HA 4.328 4.328 4.421 -0.093 RESID 107 (L): C 174.110 174.110 177.191 -3.081 RESID 107 (L): CA 52.798 52.798 55.742 -2.944 RESID 107 (L): CB 37.829 37.829 42.425 -4.596 RESID 107 (L): H 8.390 8.390 8.698 -0.308 RESID 108 (L): N 122.332 122.332 124.995 -2.663 RESID 108 (L): HA 4.259 4.259 4.630 -0.371 RESID 108 (L): C 173.870 173.870 175.358 -1.488 RESID 108 (L): CA 52.092 52.092 54.616 -2.524 RESID 108 (L): CB 39.253 39.253 42.899 -3.646 RESID 108 (L): H 8.480 8.480 8.790 -0.310 RESID 109 (V): N 115.421 115.421 114.172 1.249 RESID 109 (V): HA 4.444 4.444 4.569 -0.125 RESID 109 (V): CA 55.640 55.640 58.507 -2.867 RESID 109 (V): CB 31.153 31.153 32.945 -1.792 RESID 109 (V): H 8.007 8.007 8.059 -0.052 RESID 110 (P): HA 4.361 4.361 4.879 -0.518 RESID 110 (P): C 173.778 173.778 175.680 -1.902 RESID 110 (P): CA 59.737 59.737 62.180 -2.443 RESID 110 (P): CB 29.710 29.710 33.255 -3.545 RESID 111 (S): N 120.434 120.434 114.921 5.513 RESID 111 (S): HA 4.139 4.139 4.540 -0.401 RESID 111 (S): C 172.475 172.475 174.151 -1.676 RESID 111 (S): CA 57.674 57.674 58.662 -0.988 RESID 111 (S): CB 60.580 60.580 65.410 -4.830 RESID 111 (S): H 9.945 9.945 9.368 0.577 RESID 112 (R): N 121.013 121.013 122.336 -1.323 RESID 112 (R): HA 4.253 4.253 4.629 -0.376 RESID 112 (R): C 172.216 172.216 173.815 -1.599 RESID 112 (R): CA 53.071 53.071 55.783 -2.712 RESID 112 (R): CB 27.963 27.963 32.578 -4.615 RESID 112 (R): H 7.861 7.861 8.463 -0.602 N HA C CA CB H RESID 3 (P): ----- -0.113 -2.149 -2.868 -1.213 ----- RESID 4 (L): -3.423 -0.376 -2.860 -2.625 -2.021 0.157 RESID 5 (A): -4.147 -1.643 -2.657 -2.514 -0.857 -1.014 RESID 6 (T): -0.759 -0.068 -7.112 -4.080 -1.787 -1.212 RESID 7 (Q): -8.091 0.054 -3.808 -2.768 1.566 -0.333 RESID 8 (C): 1.912 0.313 -2.160 -3.492 -2.147 0.854 RESID 9 (F): -1.452 0.177 -4.049 -2.693 -2.564 0.801 RESID 10 (Q): 2.109 0.009 -0.893 -3.433 -2.428 0.210 RESID 11 (L): 8.403 0.212 -3.523 -3.279 -2.895 1.660 RESID 12 (S): 1.508 0.164 -2.882 -3.365 -0.465 0.265 RESID 13 (N): -3.641 -0.333 -2.069 -1.855 -4.157 0.807 RESID 14 (M): -4.751 0.375 -3.371 -1.964 -2.553 0.556 RESID 15 (F): -2.069 -0.262 -2.681 -2.527 -4.147 0.162 RESID 16 (N): 0.301 -0.411 ----- -3.124 -3.623 0.186 RESID 17 (P): ----- -0.364 -2.445 -3.306 -2.685 ----- RESID 18 (Q): 0.712 -0.054 -1.183 -2.422 -2.642 -0.372 RESID 19 (T): -3.749 -0.257 -0.728 -2.125 -2.113 0.148 RESID 20 (E): 0.697 0.205 -1.140 -0.688 -4.925 -0.649 RESID 21 (E): 2.099 -0.156 -1.519 -0.992 -3.949 0.549 RESID 22 (E): 2.005 -0.036 -3.134 -3.083 -1.987 -0.278 RESID 23 (V): 2.785 0.088 -1.843 -3.058 -1.583 0.033 RESID 24 (G): -1.079 ----- -1.771 -2.272 ----- 0.580 RESID 25 (W): -0.157 -0.180 -1.324 -2.053 -3.548 ----- RESID 26 (D): -0.863 -0.960 -3.170 -3.777 -4.588 0.025 RESID 27 (T): 2.470 -0.415 -4.011 -4.378 -3.246 -1.109 RESID 28 (E): -0.015 -0.208 -3.119 -2.749 -3.057 -1.079 RESID 29 (I): -1.486 -0.237 -3.125 -3.249 -2.716 -0.465 RESID 30 (K): -1.323 -0.608 -3.623 -1.236 -2.162 -0.838 RESID 31 (D): -1.020 -0.218 -1.649 -2.456 -4.183 0.726 RESID 32 (D): 1.662 -0.213 -1.124 -2.234 -3.619 0.449 RESID 33 (V): 4.223 -0.556 -1.622 0.544 -2.860 0.649 RESID 34 (I): -0.184 -0.617 -4.099 -1.135 -2.256 0.757 RESID 35 (E): -1.501 -0.090 -2.134 -2.732 -2.038 0.639 RESID 36 (E): -0.909 -0.133 -2.780 -2.923 -2.976 -0.686 RESID 37 (C): -2.263 -0.149 -0.845 -0.470 -2.080 0.990 RESID 38 (N): 2.779 -0.055 -2.212 -3.063 -3.502 0.459 RESID 39 (K): 2.303 -0.040 -2.331 -1.895 -2.812 0.069 RESID 40 (H): -0.409 0.088 -4.389 -5.172 -3.457 -0.294 RESID 41 (G): 0.694 ----- -2.496 -2.900 ----- -0.774 RESID 42 (G): -2.123 ----- -2.771 -3.295 ----- -0.157 RESID 43 (V): -4.505 0.012 -5.066 -0.822 -2.688 0.450 RESID 44 (I): -6.073 -0.000 -2.443 -2.922 -2.470 0.094 RESID 45 (H): 5.601 -0.446 -4.556 -0.537 -2.751 0.035 RESID 46 (I): 0.045 0.176 -3.266 -3.328 -2.326 -0.834 RESID 47 (Y): -1.351 -0.457 -1.946 -1.371 -1.937 0.254 RESID 48 (V): 1.457 -0.291 -2.675 -1.397 -4.374 -0.182 RESID 49 (D): -3.471 -0.113 -2.493 -2.183 -3.882 0.101 RESID 50 (K): -0.115 0.484 -4.670 -2.289 -2.543 -0.598 RESID 51 (N): -2.084 0.041 -3.503 -3.738 -1.861 -0.440 RESID 52 (S): -1.062 -0.007 -2.138 -5.223 -1.662 0.124 RESID 53 (A): 6.129 0.095 -1.114 -2.799 -1.214 0.144 RESID 54 (Q): -6.418 -0.148 -2.525 -1.478 -3.250 -0.216 RESID 55 (G): 1.745 ----- ----- 0.278 ----- -1.167 RESID 56 (N): -2.525 0.729 -2.345 -2.978 -1.865 -0.288 RESID 57 (V): 2.493 0.271 -3.414 -2.992 -2.700 0.618 RESID 58 (Y): 6.118 0.211 -3.446 -2.003 -3.514 0.268 RESID 59 (V): 0.015 -0.187 -3.068 -1.718 -2.986 0.121 RESID 60 (K): -4.170 0.179 -1.833 -2.481 0.899 0.147 RESID 61 (C): -1.853 -0.025 ----- -0.004 -1.718 0.272 RESID 62 (P): ----- -0.215 -4.509 -2.624 -2.811 ----- RESID 63 (S): -4.697 -0.089 -3.251 -3.508 -3.377 -0.811 RESID 64 (I): -2.027 -0.335 -3.307 -2.485 -2.470 -0.127 RESID 65 (A): -0.606 -0.188 -1.455 -2.212 -2.109 -0.189 RESID 66 (A): -1.357 0.283 -2.973 -2.495 -2.686 0.457 RESID 67 (A): -0.547 0.446 -3.617 -1.624 -1.301 -0.216 RESID 68 (I): -1.831 0.384 -2.042 -3.990 -1.182 0.096 RESID 69 (A): -1.578 0.053 -1.907 -3.011 -1.962 -0.236 RESID 70 (A): -0.910 -0.336 -3.117 -1.814 -1.449 0.074 RESID 71 (V): 1.599 -0.470 -2.505 -1.916 -2.915 0.600 RESID 72 (N): -2.520 -0.090 -1.974 -3.411 -3.051 0.154 RESID 73 (A): -1.091 0.064 -2.801 -3.417 -1.652 -0.572 RESID 74 (L): 1.408 -0.112 -3.387 -2.416 -0.516 -0.065 RESID 75 (H): -1.758 -0.390 -1.099 -1.617 -1.159 0.332 RESID 76 (G): 0.597 ----- ----- -2.654 ----- -0.042 RESID 77 (R): 1.499 0.026 -1.297 -2.987 -2.589 0.028 RESID 78 (W): 4.352 -0.082 -2.331 -2.219 -4.399 0.097 RESID 79 (F): 4.431 -0.285 -3.959 -1.306 -2.469 0.454 RESID 80 (A): 5.662 -0.522 -2.959 -2.483 -2.467 0.486 RESID 81 (G): -5.629 ----- -2.361 -2.462 ----- -0.108 RESID 82 (K): 3.867 -0.094 -3.062 -2.515 -1.227 0.068 RESID 83 (M): 0.258 -0.390 -0.904 -1.527 -2.599 -0.432 RESID 84 (I): 3.700 0.337 -2.246 -1.319 -1.749 0.550 RESID 85 (T): 0.969 0.756 ----- -3.001 -3.049 -0.420 RESID 86 (A): 4.210 0.015 -2.130 -2.873 -0.492 1.864 RESID 87 (A): -0.752 -0.505 -1.362 -3.651 -2.181 -0.280 RESID 88 (Y): 0.377 -0.403 -3.208 -1.016 -3.540 -0.378 RESID 89 (V): 7.907 -0.077 ----- -2.491 -0.584 0.118 RESID 90 (P): ----- -0.256 ----- -2.339 -1.352 ----- RESID 91 (L): 0.130 -0.226 ----- -3.131 -2.746 0.303 RESID 92 (P): ----- -0.307 -0.365 -1.724 -3.412 ----- RESID 93 (T): -1.194 -0.656 -2.757 -1.547 -4.431 -1.099 RESID 94 (Y): 1.375 -0.556 -2.360 -2.688 -1.169 -0.492 RESID 95 (H): -2.521 -0.206 -3.557 -7.090 -3.055 0.629 RESID 96 (N): 1.616 -0.172 -0.799 -2.887 -1.831 -0.985 RESID 97 (L): 0.243 -0.350 ----- -2.347 -2.176 0.090 RESID 98 (F): -1.859 -0.117 ----- 0.061 -2.968 0.098 RESID 99 (P): ----- -0.115 -0.126 -1.298 -3.139 ----- RESID 100 (D): -1.553 -0.290 -2.980 -2.229 -3.660 0.815 RESID 101 (S): -1.448 -0.062 -2.107 -2.165 -1.278 0.506 RESID 102 (M): 5.444 -1.159 -2.459 -1.425 -1.306 -0.702 RESID 103 (T): -6.065 -0.052 -4.276 -4.433 -3.572 -0.458 RESID 104 (A): -1.265 0.155 -3.376 -3.029 -3.171 -0.899 RESID 105 (T): -2.288 -0.024 -2.442 -3.198 -0.276 0.324 RESID 106 (Q): 2.293 -0.279 -1.433 -1.306 -2.031 0.107 RESID 107 (L): -1.804 -0.093 -3.081 -2.944 -4.596 -0.308 RESID 108 (L): -2.663 -0.371 -1.488 -2.524 -3.646 -0.310 RESID 109 (V): 1.249 -0.125 ----- -2.867 -1.792 -0.052 RESID 110 (P): ----- -0.518 -1.902 -2.443 -3.545 ----- RESID 111 (S): 5.513 -0.401 -1.676 -0.988 -4.830 0.577 RESID 112 (R): -1.323 -0.376 -1.599 -2.712 -4.615 -0.602 DATA CS_STAT_INFO N RMS: 3.108 ppm Count: 104 Average Difference: 0.043 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 105 Average Difference: 0.147 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 2.797 ppm Count: 99 Average Difference: 2.564 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 2.708 ppm Count: 111 Average Difference: 2.465 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 2.810 ppm Count: 105 Average Difference: 2.542 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 103 Average Difference: -0.007 +/- 0.576 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 124.427 1.292 RESID 2 (Q): HA 4.571 4.571 4.733 -0.162 RESID 2 (Q): CA 50.502 50.502 54.037 -3.535 RESID 2 (Q): CB 26.254 26.254 28.709 -2.455 RESID 2 (Q): H 8.471 8.471 8.369 0.102 RESID 3 (P): HA 4.311 4.311 4.390 -0.079 RESID 3 (P): C 173.634 173.634 176.692 -3.058 RESID 3 (P): CA 60.349 60.349 62.569 -2.220 RESID 3 (P): CB 29.678 29.678 31.327 -1.649 RESID 4 (L): N 122.253 122.253 121.449 0.804 RESID 4 (L): HA 4.133 4.133 4.202 -0.069 RESID 4 (L): C 172.946 172.946 175.326 -2.380 RESID 4 (L): CA 51.900 51.900 54.079 -2.179 RESID 4 (L): CB 39.711 39.711 38.819 0.892 RESID 4 (L): H 7.912 7.912 8.096 -0.184 RESID 5 (A): N 122.619 122.619 121.171 1.448 RESID 5 (A): HA 2.385 2.385 3.878 -1.493 RESID 5 (A): C 174.164 174.164 177.188 -3.024 RESID 5 (A): CA 49.205 49.205 51.059 -1.854 RESID 5 (A): CB 17.058 17.058 19.885 -2.827 RESID 5 (A): H 7.415 7.415 7.744 -0.329 RESID 6 (T): N 112.768 112.768 112.117 0.651 RESID 6 (T): HA 4.393 4.393 4.394 -0.001 RESID 6 (T): C 168.908 168.908 175.651 -6.743 RESID 6 (T): CA 56.371 56.371 60.262 -3.891 RESID 6 (T): CB 68.874 68.874 70.224 -1.349 RESID 6 (T): H 6.601 6.601 7.614 -1.013 RESID 7 (Q): N 111.707 111.707 118.869 -7.162 RESID 7 (Q): HA 4.344 4.344 4.330 0.014 RESID 7 (Q): C 171.068 171.068 174.544 -3.476 RESID 7 (Q): CA 53.795 53.795 56.576 -2.781 RESID 7 (Q): CB 28.252 28.252 27.194 1.058 RESID 7 (Q): H 8.547 8.547 8.646 -0.099 RESID 8 (C): N 118.669 118.669 117.017 1.652 RESID 8 (C): HA 5.389 5.389 5.016 0.373 RESID 8 (C): C 171.026 171.026 173.491 -2.465 RESID 8 (C): CA 53.652 53.652 57.007 -3.355 RESID 8 (C): CB 29.416 29.416 31.153 -1.737 RESID 8 (C): H 8.558 8.558 7.370 1.188 RESID 9 (F): N 117.117 117.117 119.682 -2.565 RESID 9 (F): HA 5.369 5.369 5.305 0.064 RESID 9 (F): C 168.313 168.313 172.536 -4.223 RESID 9 (F): CA 53.341 53.341 55.818 -2.477 RESID 9 (F): CB 39.008 39.008 41.613 -2.605 RESID 9 (F): H 9.533 9.533 8.829 0.704 RESID 10 (Q): N 118.344 118.344 116.554 1.790 RESID 10 (Q): HA 5.063 5.063 5.124 -0.061 RESID 10 (Q): C 173.280 173.280 174.273 -0.993 RESID 10 (Q): CA 50.242 50.242 53.583 -3.341 RESID 10 (Q): CB 30.263 30.263 32.532 -2.269 RESID 10 (Q): H 9.299 9.299 8.982 0.317 RESID 11 (L): N 128.664 128.664 118.741 9.923 RESID 11 (L): HA 5.474 5.474 5.009 0.465 RESID 11 (L): C 173.987 173.987 177.463 -3.476 RESID 11 (L): CA 50.153 50.153 53.374 -3.221 RESID 11 (L): CB 41.779 41.779 44.597 -2.818 RESID 11 (L): H 9.679 9.679 8.111 1.568 RESID 12 (S): N 115.661 115.661 113.508 2.153 RESID 12 (S): HA 4.877 4.877 4.788 0.089 RESID 12 (S): C 170.086 170.086 173.145 -3.059 RESID 12 (S): CA 54.698 54.698 57.798 -3.100 RESID 12 (S): CB 63.054 63.054 64.257 -1.203 RESID 12 (S): H 8.717 8.717 8.418 0.299 RESID 13 (N): N 114.812 114.812 118.724 -3.912 RESID 13 (N): HA 4.165 4.165 4.573 -0.408 RESID 13 (N): C 171.867 171.867 173.270 -1.403 RESID 13 (N): CA 51.269 51.269 53.435 -2.166 RESID 13 (N): CB 34.988 34.988 38.818 -3.830 RESID 13 (N): H 8.563 8.563 7.731 0.832 RESID 14 (M): N 113.100 113.100 117.968 -4.868 RESID 14 (M): HA 4.258 4.258 4.341 -0.083 RESID 14 (M): C 171.935 171.935 175.048 -3.113 RESID 14 (M): CA 53.020 53.020 54.607 -1.587 RESID 14 (M): CB 29.746 29.746 34.094 -4.348 RESID 14 (M): H 8.261 8.261 7.473 0.788 RESID 15 (F): N 108.769 108.769 113.337 -4.568 RESID 15 (F): HA 4.485 4.485 4.750 -0.265 RESID 15 (F): C 170.024 170.024 173.267 -3.243 RESID 15 (F): CA 53.080 53.080 56.593 -3.513 RESID 15 (F): CB 36.300 36.300 40.368 -4.068 RESID 15 (F): H 6.804 6.804 7.037 -0.233 RESID 16 (N): N 117.922 117.922 117.395 0.527 RESID 16 (N): HA 4.932 4.932 5.135 -0.203 RESID 16 (N): CA 47.510 47.510 51.044 -3.534 RESID 16 (N): CB 36.512 36.512 40.716 -4.204 RESID 16 (N): H 8.681 8.681 8.422 0.259 RESID 17 (P): HA 4.102 4.102 4.381 -0.279 RESID 17 (P): C 174.773 174.773 176.331 -1.558 RESID 17 (P): CA 61.933 61.933 64.739 -2.806 RESID 17 (P): CB 29.557 29.557 32.029 -2.472 RESID 18 (Q): N 116.462 116.462 115.717 0.745 RESID 18 (Q): HA 4.146 4.146 4.418 -0.272 RESID 18 (Q): C 174.423 174.423 176.021 -1.598 RESID 18 (Q): CA 54.067 54.067 55.481 -1.414 RESID 18 (Q): CB 26.326 26.326 30.143 -3.817 RESID 18 (Q): H 7.934 7.934 7.988 -0.054 RESID 19 (T): N 112.362 112.362 112.112 0.250 RESID 19 (T): HA 4.176 4.176 4.381 -0.205 RESID 19 (T): C 171.908 171.908 173.927 -2.019 RESID 19 (T): CA 59.509 59.509 61.832 -2.323 RESID 19 (T): CB 66.360 66.360 68.963 -2.603 RESID 19 (T): H 7.723 7.723 7.552 0.171 RESID 20 (E): N 120.326 120.326 119.746 0.580 RESID 20 (E): HA 3.658 3.658 3.832 -0.174 RESID 20 (E): C 173.311 173.311 175.870 -2.559 RESID 20 (E): CA 53.164 53.164 54.662 -1.498 RESID 20 (E): CB 25.837 25.837 28.509 -2.672 RESID 20 (E): H 7.312 7.312 7.515 -0.203 RESID 21 (E): N 120.796 120.796 118.594 2.202 RESID 21 (E): HA 4.162 4.162 4.173 -0.011 RESID 21 (E): C 173.747 173.747 175.970 -2.223 RESID 21 (E): CA 53.873 53.873 57.137 -3.264 RESID 21 (E): CB 28.445 28.445 29.433 -0.988 RESID 21 (E): H 8.011 8.011 8.555 -0.544 RESID 22 (E): N 121.370 121.370 117.531 3.839 RESID 22 (E): HA 4.393 4.393 4.500 -0.107 RESID 22 (E): C 173.536 173.536 174.756 -1.220 RESID 22 (E): CA 52.982 52.982 55.102 -2.120 RESID 22 (E): CB 28.012 28.012 31.552 -3.540 RESID 22 (E): H 8.039 8.039 7.736 0.303 RESID 23 (V): N 123.340 123.340 121.103 2.237 RESID 23 (V): HA 3.901 3.901 4.252 -0.351 RESID 23 (V): C 175.077 175.077 177.475 -2.398 RESID 23 (V): CA 61.540 61.540 63.572 -2.032 RESID 23 (V): CB 29.361 29.361 31.833 -2.472 RESID 23 (V): H 8.447 8.447 8.593 -0.146 RESID 24 (G): N 114.476 114.476 115.036 -0.560 RESID 24 (G): C 173.717 173.717 175.774 -2.057 RESID 24 (G): CA 42.667 42.667 44.972 -2.305 RESID 24 (G): H 9.087 9.087 8.761 0.326 RESID 25 (W): N 121.382 121.382 120.977 0.405 RESID 25 (W): HA 4.214 4.214 4.325 -0.111 RESID 25 (W): C 174.056 174.056 175.781 -1.725 RESID 25 (W): CA 56.093 56.093 58.449 -2.356 RESID 25 (W): CB 25.016 25.016 28.244 -3.228 RESID 26 (D): N 118.789 118.789 119.749 -0.960 RESID 26 (D): HA 3.261 3.261 4.169 -0.908 RESID 26 (D): C 174.709 174.709 178.043 -3.334 RESID 26 (D): CA 52.705 52.705 56.594 -3.889 RESID 26 (D): CB 34.503 34.503 39.387 -4.884 RESID 26 (D): H 7.939 7.939 7.966 -0.027 RESID 27 (T): N 118.934 118.934 115.980 2.954 RESID 27 (T): HA 3.552 3.552 3.964 -0.412 RESID 27 (T): C 172.390 172.390 176.836 -4.446 RESID 27 (T): CA 63.307 63.307 66.258 -2.951 RESID 27 (T): CB 65.331 65.331 68.734 -3.404 RESID 27 (T): H 7.103 7.103 8.259 -1.156 RESID 28 (E): N 120.484 120.484 121.464 -0.980 RESID 28 (E): HA 3.978 3.978 4.268 -0.290 RESID 28 (E): C 175.447 175.447 178.564 -3.117 RESID 28 (E): CA 56.760 56.760 58.596 -1.836 RESID 28 (E): CB 26.418 26.418 29.631 -3.212 RESID 28 (E): H 7.473 7.473 7.665 -0.192 RESID 29 (I): N 116.961 116.961 120.556 -3.595 RESID 29 (I): HA 3.773 3.773 3.808 -0.035 RESID 29 (I): C 174.605 174.605 177.911 -3.306 RESID 29 (I): CA 61.243 61.243 65.422 -4.179 RESID 29 (I): CB 35.267 35.267 37.873 -2.606 RESID 29 (I): H 7.113 7.113 7.461 -0.348 RESID 30 (K): N 118.457 118.457 120.001 -1.544 RESID 30 (K): HA 3.430 3.430 3.920 -0.490 RESID 30 (K): C 174.886 174.886 178.379 -3.493 RESID 30 (K): CA 57.872 57.872 59.904 -2.032 RESID 30 (K): CB 29.680 29.680 32.065 -2.385 RESID 30 (K): H 7.480 7.480 8.166 -0.686 RESID 31 (D): N 118.630 118.630 119.509 -0.879 RESID 31 (D): HA 4.233 4.233 4.332 -0.099 RESID 31 (D): C 175.558 175.558 177.808 -2.250 RESID 31 (D): CA 55.137 55.137 57.695 -2.558 RESID 31 (D): CB 36.829 36.829 40.638 -3.809 RESID 31 (D): H 8.334 8.334 7.617 0.717 RESID 32 (D): N 120.576 120.576 119.476 1.100 RESID 32 (D): HA 4.277 4.277 4.540 -0.263 RESID 32 (D): C 176.966 176.966 179.011 -2.045 RESID 32 (D): CA 54.829 54.829 57.461 -2.632 RESID 32 (D): CB 37.331 37.331 41.155 -3.824 RESID 32 (D): H 8.189 8.189 7.819 0.370 RESID 33 (V): N 121.083 121.083 119.171 1.912 RESID 33 (V): HA 3.444 3.444 3.867 -0.423 RESID 33 (V): C 175.529 175.529 178.170 -2.641 RESID 33 (V): CA 64.511 64.511 65.566 -1.055 RESID 33 (V): CB 28.920 28.920 31.947 -3.027 RESID 33 (V): H 8.069 8.069 7.513 0.556 RESID 34 (I): N 122.145 122.145 121.464 0.681 RESID 34 (I): HA 3.272 3.272 3.788 -0.516 RESID 34 (I): C 174.723 174.723 178.108 -3.385 RESID 34 (I): CA 63.723 63.723 65.155 -1.432 RESID 34 (I): CB 35.949 35.949 37.797 -1.848 RESID 34 (I): H 8.887 8.887 7.661 1.226 RESID 35 (E): N 117.927 117.927 119.746 -1.819 RESID 35 (E): HA 3.830 3.830 3.912 -0.082 RESID 35 (E): C 176.747 176.747 178.621 -1.874 RESID 35 (E): CA 57.183 57.183 59.932 -2.749 RESID 35 (E): CB 26.969 26.969 29.531 -2.562 RESID 35 (E): H 8.565 8.565 8.326 0.239 RESID 36 (E): N 117.299 117.299 118.241 -0.942 RESID 36 (E): HA 4.012 4.012 4.194 -0.182 RESID 36 (E): C 176.604 176.604 179.474 -2.870 RESID 36 (E): CA 56.357 56.357 59.263 -2.906 RESID 36 (E): CB 26.612 26.612 30.013 -3.401 RESID 36 (E): H 7.523 7.523 7.752 -0.229 RESID 37 (C): N 116.308 116.308 117.743 -1.435 RESID 37 (C): HA 4.141 4.141 4.246 -0.105 RESID 37 (C): C 175.888 175.888 176.532 -0.644 RESID 37 (C): CA 61.915 61.915 60.715 1.200 RESID 37 (C): CB 24.513 24.513 27.953 -3.440 RESID 37 (C): H 8.754 8.754 7.966 0.788 RESID 38 (N): N 121.598 121.598 118.110 3.488 RESID 38 (N): HA 4.452 4.452 4.421 0.031 RESID 38 (N): C 174.340 174.340 176.427 -2.087 RESID 38 (N): CA 52.249 52.249 55.298 -3.049 RESID 38 (N): CB 34.488 34.488 38.082 -3.594 RESID 38 (N): H 8.800 8.800 7.928 0.872 RESID 39 (K): N 119.297 119.297 118.473 0.824 RESID 39 (K): HA 4.002 4.002 4.084 -0.082 RESID 39 (K): C 174.388 174.388 177.980 -3.592 RESID 39 (K): CA 55.239 55.239 58.431 -3.192 RESID 39 (K): CB 29.477 29.477 32.653 -3.176 RESID 39 (K): H 7.427 7.427 7.611 -0.184 RESID 40 (H): N 114.421 114.421 114.686 -0.265 RESID 40 (H): HA 4.896 4.896 4.710 0.186 RESID 40 (H): C 171.895 171.895 176.614 -4.719 RESID 40 (H): CA 51.758 51.758 56.447 -4.689 RESID 40 (H): CB 28.775 28.775 30.768 -1.993 RESID 40 (H): H 7.453 7.453 7.557 -0.104 RESID 41 (G): N 106.587 106.587 103.346 3.241 RESID 41 (G): C 171.376 171.376 174.148 -2.772 RESID 41 (G): CA 42.388 42.388 44.783 -2.395 RESID 41 (G): H 7.599 7.599 7.843 -0.244 RESID 42 (G): N 107.066 107.066 109.264 -2.198 RESID 42 (G): C 169.120 169.120 172.292 -3.172 RESID 42 (G): CA 41.518 41.518 44.775 -3.257 RESID 42 (G): H 7.942 7.942 7.627 0.315 RESID 43 (V): N 114.640 114.640 119.696 -5.056 RESID 43 (V): HA 4.527 4.527 4.561 -0.034 RESID 43 (V): C 169.861 169.861 174.562 -4.701 RESID 43 (V): CA 58.404 58.404 59.416 -1.012 RESID 43 (V): CB 31.692 31.692 34.592 -2.900 RESID 43 (V): H 8.679 8.679 8.350 0.330 RESID 44 (I): N 115.792 115.792 120.517 -4.725 RESID 44 (I): HA 4.918 4.918 5.072 -0.154 RESID 44 (I): C 172.246 172.246 174.351 -2.105 RESID 44 (I): CA 57.770 57.770 60.364 -2.594 RESID 44 (I): CB 37.197 37.197 39.614 -2.417 RESID 44 (I): H 8.587 8.587 8.745 -0.158 RESID 45 (H): N 122.684 122.684 117.036 5.648 RESID 45 (H): HA 4.426 4.426 4.801 -0.375 RESID 45 (H): C 168.452 168.452 172.956 -4.504 RESID 45 (H): CA 55.548 55.548 56.386 -0.838 RESID 45 (H): CB 31.632 31.632 34.370 -2.738 RESID 45 (H): H 7.791 7.791 7.704 0.087 RESID 46 (I): N 123.917 123.917 124.769 -0.852 RESID 46 (I): HA 5.120 5.120 4.884 0.236 RESID 46 (I): C 170.171 170.171 173.587 -3.416 RESID 46 (I): CA 56.063 56.063 60.349 -4.286 RESID 46 (I): CB 39.753 39.753 42.251 -2.498 RESID 46 (I): H 7.391 7.391 8.415 -1.024 RESID 47 (Y): N 125.750 125.750 129.057 -3.307 RESID 47 (Y): HA 4.370 4.370 4.713 -0.343 RESID 47 (Y): C 171.029 171.029 173.012 -1.983 RESID 47 (Y): CA 54.800 54.800 57.801 -3.001 RESID 47 (Y): CB 39.851 39.851 40.704 -0.853 RESID 47 (Y): H 9.055 9.055 8.797 0.258 RESID 48 (V): N 129.720 129.720 129.142 0.578 RESID 48 (V): HA 3.869 3.869 3.960 -0.091 RESID 48 (V): C 170.949 170.949 173.992 -3.043 RESID 48 (V): CA 59.328 59.328 61.860 -2.532 RESID 48 (V): CB 29.022 29.022 32.311 -3.289 RESID 48 (V): H 8.290 8.290 8.490 -0.200 RESID 49 (D): N 125.287 125.287 129.238 -3.951 RESID 49 (D): HA 4.703 4.703 4.553 0.150 RESID 49 (D): C 173.851 173.851 176.650 -2.799 RESID 49 (D): CA 50.349 50.349 51.806 -1.457 RESID 49 (D): CB 38.139 38.139 40.852 -2.713 RESID 49 (D): H 8.274 8.274 7.744 0.530 RESID 50 (K): N 125.099 125.099 124.936 0.163 RESID 50 (K): HA 4.096 4.096 3.658 0.438 RESID 50 (K): C 173.120 173.120 177.570 -4.450 RESID 50 (K): CA 56.284 56.284 58.807 -2.523 RESID 50 (K): CB 29.763 29.763 31.592 -1.829 RESID 50 (K): H 8.090 8.090 7.878 0.212 RESID 51 (N): N 114.422 114.422 118.278 -3.856 RESID 51 (N): HA 4.931 4.931 4.851 0.080 RESID 51 (N): C 172.685 172.685 175.532 -2.847 RESID 51 (N): CA 50.744 50.744 53.381 -2.637 RESID 51 (N): CB 37.036 37.036 39.156 -2.119 RESID 51 (N): H 8.272 8.272 8.410 -0.138 RESID 52 (S): N 115.013 115.013 114.748 0.265 RESID 52 (S): HA 4.410 4.410 4.399 0.011 RESID 52 (S): C 172.628 172.628 174.012 -1.384 RESID 52 (S): CA 55.035 55.035 59.506 -4.471 RESID 52 (S): CB 61.604 61.604 64.229 -2.625 RESID 52 (S): H 7.920 7.920 7.869 0.051 RESID 53 (A): N 129.163 129.163 123.553 5.610 RESID 53 (A): HA 4.088 4.088 4.522 -0.434 RESID 53 (A): C 175.951 175.951 177.597 -1.646 RESID 53 (A): CA 51.409 51.409 52.920 -1.511 RESID 53 (A): CB 15.878 15.878 20.266 -4.388 RESID 53 (A): H 8.837 8.837 8.802 0.035 RESID 54 (Q): N 113.081 113.081 119.751 -6.670 RESID 54 (Q): HA 4.202 4.202 4.369 -0.167 RESID 54 (Q): C 173.388 173.388 175.182 -1.794 RESID 54 (Q): CA 52.993 52.993 54.372 -1.379 RESID 54 (Q): CB 26.360 26.360 28.977 -2.618 RESID 54 (Q): H 7.836 7.836 7.601 0.235 RESID 55 (G): N 108.967 108.967 107.583 1.384 RESID 55 (G): CA 45.087 45.087 44.731 0.356 RESID 55 (G): H 7.191 7.191 8.385 -1.194 RESID 56 (N): N 114.505 114.505 118.082 -3.577 RESID 56 (N): HA 5.520 5.520 4.954 0.566 RESID 56 (N): C 172.166 172.166 174.220 -2.054 RESID 56 (N): CA 50.462 50.462 54.022 -3.559 RESID 56 (N): CB 38.400 38.400 39.865 -1.465 RESID 56 (N): H 7.614 7.614 7.917 -0.303 RESID 57 (V): N 119.859 119.859 120.505 -0.646 RESID 57 (V): HA 4.692 4.692 4.501 0.191 RESID 57 (V): C 170.667 170.667 173.822 -3.155 RESID 57 (V): CA 58.163 58.163 59.709 -1.546 RESID 57 (V): CB 33.663 33.663 35.741 -2.078 RESID 57 (V): H 8.354 8.354 7.606 0.748 RESID 58 (Y): N 128.478 128.478 125.951 2.527 RESID 58 (Y): HA 4.937 4.937 4.585 0.352 RESID 58 (Y): C 170.605 170.605 174.456 -3.851 RESID 58 (Y): CA 55.354 55.354 57.779 -2.425 RESID 58 (Y): CB 37.775 37.775 40.746 -2.971 RESID 58 (Y): H 9.275 9.275 8.889 0.386 RESID 59 (V): N 123.117 123.117 120.197 2.920 RESID 59 (V): HA 4.462 4.462 4.724 -0.262 RESID 59 (V): C 170.875 170.875 174.074 -3.199 RESID 59 (V): CA 58.527 58.527 60.132 -1.605 RESID 59 (V): CB 32.611 32.611 36.141 -3.530 RESID 59 (V): H 8.860 8.860 8.777 0.083 RESID 60 (K): N 123.266 123.266 124.357 -1.091 RESID 60 (K): HA 4.745 4.745 4.827 -0.082 RESID 60 (K): C 173.399 173.399 175.280 -1.881 RESID 60 (K): CA 52.207 52.207 55.166 -2.959 RESID 60 (K): CB 34.244 34.244 35.636 -1.393 RESID 60 (K): H 8.668 8.668 8.574 0.094 RESID 61 (C): N 125.267 125.267 126.925 -1.658 RESID 61 (C): HA 4.740 4.740 4.862 -0.122 RESID 61 (C): CA 56.393 56.393 57.464 -1.071 RESID 61 (C): CB 27.416 27.416 28.663 -1.247 RESID 61 (C): H 9.207 9.207 8.988 0.219 RESID 62 (P): HA 4.266 4.266 4.354 -0.088 RESID 62 (P): C 171.443 171.443 176.181 -4.738 RESID 62 (P): CA 61.167 61.167 64.444 -3.276 RESID 62 (P): CB 29.450 29.450 32.478 -3.028 RESID 63 (S): N 108.558 108.558 110.638 -2.080 RESID 63 (S): HA 4.606 4.606 4.720 -0.114 RESID 63 (S): C 171.147 171.147 174.504 -3.357 RESID 63 (S): CA 53.259 53.259 56.225 -2.966 RESID 63 (S): CB 63.378 63.378 67.035 -3.657 RESID 63 (S): H 6.990 6.990 7.703 -0.713 RESID 64 (I): N 122.885 122.885 123.267 -0.382 RESID 64 (I): HA 3.462 3.462 3.813 -0.351 RESID 64 (I): C 174.204 174.204 177.579 -3.375 RESID 64 (I): CA 62.955 62.955 65.519 -2.564 RESID 64 (I): CB 35.297 35.297 37.843 -2.546 RESID 64 (I): H 8.786 8.786 8.958 -0.172 RESID 65 (A): N 120.653 120.653 122.328 -1.675 RESID 65 (A): HA 3.890 3.890 3.958 -0.068 RESID 65 (A): C 177.926 177.926 179.107 -1.181 RESID 65 (A): CA 52.772 52.772 54.885 -2.113 RESID 65 (A): CB 15.552 15.552 17.784 -2.232 RESID 65 (A): H 8.287 8.287 8.529 -0.242 RESID 66 (A): N 119.802 119.802 120.769 -0.967 RESID 66 (A): HA 4.344 4.344 4.058 0.286 RESID 66 (A): C 176.063 176.063 178.957 -2.894 RESID 66 (A): CA 52.108 52.108 54.763 -2.655 RESID 66 (A): CB 16.106 16.106 18.475 -2.369 RESID 66 (A): H 7.952 7.952 7.721 0.231 RESID 67 (A): N 121.626 121.626 121.940 -0.314 RESID 67 (A): HA 4.398 4.398 3.839 0.559 RESID 67 (A): C 175.824 175.824 179.524 -3.700 RESID 67 (A): CA 53.135 53.135 54.532 -1.397 RESID 67 (A): CB 17.020 17.020 18.297 -1.277 RESID 67 (A): H 7.332 7.332 7.308 0.024 RESID 68 (I): N 117.793 117.793 119.850 -2.057 RESID 68 (I): HA 4.185 4.185 3.717 0.468 RESID 68 (I): C 176.163 176.163 178.036 -1.873 RESID 68 (I): CA 61.323 61.323 65.281 -3.958 RESID 68 (I): CB 36.657 36.657 37.858 -1.201 RESID 68 (I): H 8.655 8.655 8.575 0.080 RESID 69 (A): N 119.051 119.051 120.886 -1.835 RESID 69 (A): HA 3.836 3.836 3.858 -0.022 RESID 69 (A): C 177.325 177.325 179.230 -1.905 RESID 69 (A): CA 51.781 51.781 54.942 -3.161 RESID 69 (A): CB 15.767 15.767 17.835 -2.068 RESID 69 (A): H 7.377 7.377 7.660 -0.283 RESID 70 (A): N 121.378 121.378 121.747 -0.369 RESID 70 (A): HA 3.544 3.544 3.794 -0.250 RESID 70 (A): C 176.012 176.012 179.087 -3.075 RESID 70 (A): CA 52.966 52.966 54.557 -1.591 RESID 70 (A): CB 16.740 16.740 17.726 -0.986 RESID 70 (A): H 7.798 7.798 7.559 0.239 RESID 71 (V): N 119.944 119.944 118.769 1.175 RESID 71 (V): HA 2.524 2.524 3.148 -0.624 RESID 71 (V): C 175.408 175.408 178.144 -2.736 RESID 71 (V): CA 64.993 64.993 66.600 -1.607 RESID 71 (V): CB 28.184 28.184 30.670 -2.486 RESID 71 (V): H 8.662 8.662 7.893 0.769 RESID 72 (N): N 114.981 114.981 116.666 -1.685 RESID 72 (N): HA 4.244 4.244 4.398 -0.154 RESID 72 (N): C 174.490 174.490 176.675 -2.185 RESID 72 (N): CA 52.776 52.776 55.424 -2.648 RESID 72 (N): CB 35.394 35.394 38.090 -2.696 RESID 72 (N): H 8.061 8.061 8.394 -0.333 RESID 73 (A): N 120.308 120.308 121.259 -0.951 RESID 73 (A): HA 4.162 4.162 4.140 0.022 RESID 73 (A): C 176.245 176.245 178.953 -2.708 RESID 73 (A): CA 51.058 51.058 54.448 -3.390 RESID 73 (A): CB 17.457 17.457 19.224 -1.767 RESID 73 (A): H 7.230 7.230 7.683 -0.453 RESID 74 (L): N 118.156 118.156 116.810 1.346 RESID 74 (L): HA 4.021 4.021 4.216 -0.195 RESID 74 (L): C 173.863 173.863 177.467 -3.604 RESID 74 (L): CA 53.853 53.853 56.818 -2.965 RESID 74 (L): CB 41.552 41.552 42.531 -0.979 RESID 74 (L): H 7.856 7.856 7.984 -0.128 RESID 75 (H): N 117.126 117.126 117.868 -0.742 RESID 75 (H): HA 3.830 3.830 4.436 -0.606 RESID 75 (H): C 174.851 174.851 176.737 -1.886 RESID 75 (H): CA 56.621 56.621 58.022 -1.401 RESID 75 (H): CB 28.299 28.299 30.119 -1.820 RESID 75 (H): H 8.434 8.434 8.117 0.317 RESID 76 (G): N 116.761 116.761 114.316 2.445 RESID 76 (G): CA 42.221 42.221 44.991 -2.770 RESID 76 (G): H 8.418 8.418 8.220 0.198 RESID 77 (R): N 120.430 120.430 118.910 1.520 RESID 77 (R): HA 4.248 4.248 4.546 -0.298 RESID 77 (R): C 173.536 173.536 174.555 -1.019 RESID 77 (R): CA 53.029 53.029 54.853 -1.824 RESID 77 (R): CB 29.058 29.058 31.994 -2.936 RESID 77 (R): H 7.385 7.385 7.609 -0.224 RESID 78 (W): N 122.989 122.989 119.646 3.343 RESID 78 (W): HA 4.941 4.941 5.092 -0.151 RESID 78 (W): C 173.888 173.888 175.715 -1.827 RESID 78 (W): CA 54.234 54.234 56.479 -2.245 RESID 78 (W): CB 26.923 26.923 31.015 -4.092 RESID 78 (W): H 8.463 8.463 8.321 0.142 RESID 79 (F): N 126.899 126.899 123.691 3.208 RESID 79 (F): HA 4.637 4.637 4.654 -0.017 RESID 79 (F): C 171.696 171.696 177.583 -5.887 RESID 79 (F): CA 54.624 54.624 58.434 -3.810 RESID 79 (F): CB 39.577 39.577 40.862 -1.286 RESID 79 (F): H 9.500 9.500 9.163 0.337 RESID 80 (A): N 130.285 130.285 123.706 6.579 RESID 80 (A): HA 3.705 3.705 4.149 -0.444 RESID 80 (A): C 174.560 174.560 177.509 -2.949 RESID 80 (A): CA 49.993 49.993 54.447 -4.454 RESID 80 (A): CB 14.479 14.479 18.010 -3.531 RESID 80 (A): H 8.840 8.840 8.659 0.181 RESID 81 (G): N 102.771 102.771 103.860 -1.089 RESID 81 (G): C 171.087 171.087 173.219 -2.132 RESID 81 (G): CA 42.891 42.891 45.143 -2.252 RESID 81 (G): H 8.268 8.268 8.391 -0.123 RESID 82 (K): N 120.307 120.307 118.217 2.090 RESID 82 (K): HA 4.469 4.469 4.796 -0.327 RESID 82 (K): C 170.688 170.688 174.035 -3.347 RESID 82 (K): CA 52.029 52.029 54.922 -2.893 RESID 82 (K): CB 32.776 32.776 34.900 -2.124 RESID 82 (K): H 7.791 7.791 8.024 -0.233 RESID 83 (M): N 121.212 121.212 121.412 -0.200 RESID 83 (M): HA 3.871 3.871 4.303 -0.432 RESID 83 (M): C 173.474 173.474 174.916 -1.442 RESID 83 (M): CA 51.968 51.968 54.907 -2.939 RESID 83 (M): CB 30.275 30.275 33.767 -3.492 RESID 83 (M): H 7.953 7.953 8.472 -0.519 RESID 84 (I): N 128.512 128.512 123.832 4.680 RESID 84 (I): HA 4.230 4.230 4.445 -0.215 RESID 84 (I): C 173.459 173.459 174.399 -0.940 RESID 84 (I): CA 58.832 58.832 58.956 -0.124 RESID 84 (I): CB 36.088 36.088 39.565 -3.477 RESID 84 (I): H 8.683 8.683 8.059 0.624 RESID 85 (T): N 115.456 115.456 117.812 -2.356 RESID 85 (T): HA 4.825 4.825 4.759 0.066 RESID 85 (T): CA 56.520 56.520 61.068 -4.548 RESID 85 (T): CB 68.803 68.803 70.049 -1.246 RESID 85 (T): H 7.318 7.318 8.388 -1.070 RESID 86 (A): N 128.004 128.004 128.894 -0.890 RESID 86 (A): HA 5.542 5.542 5.391 0.151 RESID 86 (A): C 173.070 173.070 175.861 -2.791 RESID 86 (A): CA 47.491 47.491 50.071 -2.580 RESID 86 (A): CB 22.241 22.241 21.004 1.237 RESID 86 (A): H 10.712 10.712 8.375 2.337 RESID 87 (A): N 122.902 122.902 121.025 1.877 RESID 87 (A): HA 4.499 4.499 4.686 -0.187 RESID 87 (A): C 173.781 173.781 175.208 -1.427 RESID 87 (A): CA 47.989 47.989 51.767 -3.778 RESID 87 (A): CB 19.981 19.981 21.556 -1.575 RESID 87 (A): H 8.413 8.413 8.060 0.353 RESID 88 (Y): N 120.267 120.267 120.072 0.195 RESID 88 (Y): HA 4.723 4.723 4.930 -0.207 RESID 88 (Y): C 173.615 173.615 176.827 -3.212 RESID 88 (Y): CA 57.556 57.556 58.861 -1.305 RESID 88 (Y): CB 36.474 36.474 39.779 -3.305 RESID 88 (Y): H 8.311 8.311 8.613 -0.302 RESID 89 (V): N 123.298 123.298 115.116 8.182 RESID 89 (V): HA 4.696 4.696 4.867 -0.171 RESID 89 (V): CA 55.899 55.899 58.575 -2.676 RESID 89 (V): CB 33.445 33.445 33.407 0.037 RESID 89 (V): H 8.420 8.420 8.569 -0.149 RESID 90 (P): HA 4.450 4.450 4.949 -0.499 RESID 90 (P): CA 60.310 60.310 62.630 -2.320 RESID 90 (P): CB 30.489 30.489 31.918 -1.429 RESID 91 (L): N 126.649 126.649 126.802 -0.153 RESID 91 (L): HA 3.975 3.975 4.103 -0.128 RESID 91 (L): CA 56.691 56.691 60.290 -3.599 RESID 91 (L): CB 37.139 37.139 40.110 -2.971 RESID 91 (L): H 8.997 8.997 8.912 0.085 RESID 92 (P): HA 4.211 4.211 4.460 -0.249 RESID 92 (P): C 177.175 177.175 178.697 -1.522 RESID 92 (P): CA 63.104 63.104 66.150 -3.046 RESID 92 (P): CB 27.973 27.973 31.260 -3.287 RESID 93 (T): N 112.839 112.839 115.919 -3.080 RESID 93 (T): HA 3.827 3.827 4.153 -0.326 RESID 93 (T): C 172.669 172.669 176.386 -3.717 RESID 93 (T): CA 63.096 63.096 66.634 -3.538 RESID 93 (T): CB 65.968 65.968 68.604 -2.636 RESID 93 (T): H 6.528 6.528 7.637 -1.109 RESID 94 (Y): N 125.195 125.195 123.367 1.828 RESID 94 (Y): HA 3.515 3.515 4.097 -0.582 RESID 94 (Y): C 174.953 174.953 177.559 -2.606 RESID 94 (Y): CA 60.012 60.012 62.380 -2.369 RESID 94 (Y): CB 37.588 37.588 38.596 -1.008 RESID 94 (Y): H 8.263 8.263 8.462 -0.199 RESID 95 (H): N 114.994 114.994 117.857 -2.863 RESID 95 (H): HA 4.187 4.187 4.550 -0.363 RESID 95 (H): C 173.780 173.780 177.738 -3.958 RESID 95 (H): CA 53.471 53.471 59.977 -6.506 RESID 95 (H): CB 26.528 26.528 29.487 -2.959 RESID 95 (H): H 8.529 8.529 8.053 0.476 RESID 96 (N): N 116.599 116.599 117.456 -0.857 RESID 96 (N): HA 4.315 4.315 4.470 -0.155 RESID 96 (N): C 175.849 175.849 177.265 -1.416 RESID 96 (N): CA 52.814 52.814 55.519 -2.705 RESID 96 (N): CB 36.453 36.453 38.553 -2.100 RESID 96 (N): H 7.343 7.343 7.754 -0.411 RESID 97 (L): N 119.316 119.316 117.779 1.537 RESID 97 (L): HA 3.406 3.406 3.886 -0.480 RESID 97 (L): CA 54.399 54.399 56.670 -2.271 RESID 97 (L): CB 39.614 39.614 42.696 -3.082 RESID 97 (L): H 7.299 7.299 7.455 -0.156 RESID 98 (F): N 113.688 113.688 116.265 -2.577 RESID 98 (F): HA 4.696 4.696 4.836 -0.140 RESID 98 (F): CA 54.399 54.399 54.881 -0.482 RESID 98 (F): CB 35.380 35.380 38.876 -3.496 RESID 98 (F): H 7.795 7.795 7.904 -0.109 RESID 99 (P): HA 4.430 4.430 4.437 -0.007 RESID 99 (P): C 176.469 176.469 178.825 -2.356 RESID 99 (P): CA 63.174 63.174 65.586 -2.412 RESID 99 (P): CB 28.822 28.822 31.984 -3.162 RESID 100 (D): N 115.482 115.482 116.370 -0.888 RESID 100 (D): HA 4.306 4.306 4.399 -0.093 RESID 100 (D): C 174.886 174.886 178.369 -3.483 RESID 100 (D): CA 53.064 53.064 57.538 -4.474 RESID 100 (D): CB 36.736 36.736 40.432 -3.696 RESID 100 (D): H 8.897 8.897 8.898 -0.001 RESID 101 (S): N 114.743 114.743 115.285 -0.542 RESID 101 (S): HA 3.876 3.876 4.474 -0.598 RESID 101 (S): C 173.539 173.539 176.731 -3.192 RESID 101 (S): CA 58.183 58.183 60.900 -2.717 RESID 101 (S): CB 61.403 61.403 63.170 -1.767 RESID 101 (S): H 8.057 8.057 7.799 0.258 RESID 102 (M): N 122.103 122.103 119.325 2.778 RESID 102 (M): HA 3.340 3.340 4.848 -1.508 RESID 102 (M): C 174.488 174.488 176.276 -1.788 RESID 102 (M): CA 56.606 56.606 57.999 -1.393 RESID 102 (M): CB 31.312 31.312 33.061 -1.749 RESID 102 (M): H 7.319 7.319 8.590 -1.271 RESID 103 (T): N 104.780 104.780 109.223 -4.443 RESID 103 (T): HA 4.318 4.318 4.541 -0.223 RESID 103 (T): C 171.121 171.121 174.759 -3.638 RESID 103 (T): CA 57.203 57.203 61.541 -4.338 RESID 103 (T): CB 65.753 65.753 70.115 -4.362 RESID 103 (T): H 7.216 7.216 7.646 -0.430 RESID 104 (A): N 125.795 125.795 126.767 -0.972 RESID 104 (A): HA 4.347 4.347 4.411 -0.064 RESID 104 (A): C 174.370 174.370 176.693 -2.323 RESID 104 (A): CA 50.244 50.244 52.763 -2.519 RESID 104 (A): CB 16.077 16.077 18.126 -2.049 RESID 104 (A): H 6.605 6.605 7.568 -0.963 RESID 105 (T): N 111.482 111.482 114.575 -3.093 RESID 105 (T): HA 4.390 4.390 4.310 0.080 RESID 105 (T): C 171.563 171.563 174.215 -2.652 RESID 105 (T): CA 58.977 58.977 62.428 -3.451 RESID 105 (T): CB 68.537 68.537 68.876 -0.339 RESID 105 (T): H 8.698 8.698 8.273 0.425 RESID 106 (Q): N 123.003 123.003 120.489 2.514 RESID 106 (Q): HA 4.294 4.294 4.377 -0.083 RESID 106 (Q): C 172.973 172.973 174.839 -1.866 RESID 106 (Q): CA 52.710 52.710 54.295 -1.585 RESID 106 (Q): CB 27.282 27.282 28.969 -1.687 RESID 106 (Q): H 7.944 7.944 7.868 0.076 RESID 107 (L): N 124.765 124.765 126.662 -1.897 RESID 107 (L): HA 4.328 4.328 4.546 -0.218 RESID 107 (L): C 174.110 174.110 177.498 -3.388 RESID 107 (L): CA 52.798 52.798 55.189 -2.391 RESID 107 (L): CB 37.829 37.829 42.260 -4.431 RESID 107 (L): H 8.390 8.390 8.669 -0.279 RESID 108 (L): N 122.332 122.332 125.970 -3.638 RESID 108 (L): HA 4.259 4.259 4.459 -0.200 RESID 108 (L): C 173.870 173.870 175.545 -1.675 RESID 108 (L): CA 52.092 52.092 55.452 -3.360 RESID 108 (L): CB 39.253 39.253 42.524 -3.271 RESID 108 (L): H 8.480 8.480 8.684 -0.204 RESID 109 (V): N 115.421 115.421 114.442 0.979 RESID 109 (V): HA 4.444 4.444 4.585 -0.141 RESID 109 (V): CA 55.640 55.640 58.461 -2.821 RESID 109 (V): CB 31.153 31.153 32.051 -0.898 RESID 109 (V): H 8.007 8.007 8.170 -0.163 RESID 110 (P): HA 4.361 4.361 4.659 -0.298 RESID 110 (P): C 173.778 173.778 175.720 -1.942 RESID 110 (P): CA 59.737 59.737 62.506 -2.769 RESID 110 (P): CB 29.710 29.710 33.141 -3.431 RESID 111 (S): N 120.434 120.434 114.317 6.117 RESID 111 (S): HA 4.139 4.139 4.562 -0.423 RESID 111 (S): C 172.475 172.475 174.315 -1.840 RESID 111 (S): CA 57.674 57.674 58.819 -1.145 RESID 111 (S): CB 60.580 60.580 65.664 -5.084 RESID 111 (S): H 9.945 9.945 9.049 0.896 RESID 112 (R): N 121.013 121.013 121.795 -0.782 RESID 112 (R): HA 4.253 4.253 4.481 -0.228 RESID 112 (R): C 172.216 172.216 174.130 -1.914 RESID 112 (R): CA 53.071 53.071 56.032 -2.961 RESID 112 (R): CB 27.963 27.963 32.469 -4.506 RESID 112 (R): H 7.861 7.861 8.823 -0.962 N HA C CA CB H RESID 3 (P): ----- -0.079 -3.058 -2.220 -1.649 ----- RESID 4 (L): 0.804 -0.069 -2.380 -2.179 0.892 -0.184 RESID 5 (A): 1.448 -1.493 -3.024 -1.854 -2.827 -0.329 RESID 6 (T): 0.651 -0.001 -6.743 -3.891 -1.349 -1.013 RESID 7 (Q): -7.162 0.014 -3.476 -2.781 1.058 -0.099 RESID 8 (C): 1.652 0.373 -2.465 -3.355 -1.737 1.188 RESID 9 (F): -2.565 0.064 -4.223 -2.477 -2.605 0.704 RESID 10 (Q): 1.790 -0.061 -0.993 -3.341 -2.269 0.317 RESID 11 (L): 9.923 0.465 -3.476 -3.221 -2.818 1.568 RESID 12 (S): 2.153 0.089 -3.059 -3.100 -1.203 0.299 RESID 13 (N): -3.912 -0.408 -1.403 -2.166 -3.830 0.832 RESID 14 (M): -4.868 -0.083 -3.113 -1.587 -4.348 0.788 RESID 15 (F): -4.568 -0.265 -3.243 -3.513 -4.068 -0.233 RESID 16 (N): 0.527 -0.203 ----- -3.534 -4.204 0.259 RESID 17 (P): ----- -0.279 -1.558 -2.806 -2.472 ----- RESID 18 (Q): 0.745 -0.272 -1.598 -1.414 -3.817 -0.054 RESID 19 (T): 0.250 -0.205 -2.019 -2.323 -2.603 0.171 RESID 20 (E): 0.580 -0.174 -2.559 -1.498 -2.672 -0.203 RESID 21 (E): 2.202 -0.011 -2.223 -3.264 -0.988 -0.544 RESID 22 (E): 3.839 -0.107 -1.220 -2.120 -3.540 0.303 RESID 23 (V): 2.237 -0.351 -2.398 -2.032 -2.472 -0.146 RESID 24 (G): -0.560 ----- -2.057 -2.305 ----- 0.326 RESID 25 (W): 0.405 -0.111 -1.725 -2.356 -3.228 ----- RESID 26 (D): -0.960 -0.908 -3.334 -3.889 -4.884 -0.027 RESID 27 (T): 2.954 -0.412 -4.446 -2.951 -3.404 -1.156 RESID 28 (E): -0.980 -0.290 -3.117 -1.836 -3.212 -0.192 RESID 29 (I): -3.595 -0.035 -3.306 -4.179 -2.606 -0.348 RESID 30 (K): -1.544 -0.490 -3.493 -2.032 -2.385 -0.686 RESID 31 (D): -0.879 -0.099 -2.250 -2.558 -3.809 0.717 RESID 32 (D): 1.100 -0.263 -2.045 -2.632 -3.824 0.370 RESID 33 (V): 1.912 -0.423 -2.641 -1.055 -3.027 0.556 RESID 34 (I): 0.681 -0.516 -3.385 -1.432 -1.848 1.226 RESID 35 (E): -1.819 -0.082 -1.874 -2.749 -2.562 0.239 RESID 36 (E): -0.942 -0.182 -2.870 -2.906 -3.401 -0.229 RESID 37 (C): -1.435 -0.105 -0.644 1.200 -3.440 0.788 RESID 38 (N): 3.488 0.031 -2.087 -3.049 -3.594 0.872 RESID 39 (K): 0.824 -0.082 -3.592 -3.192 -3.176 -0.184 RESID 40 (H): -0.265 0.186 -4.719 -4.689 -1.993 -0.104 RESID 41 (G): 3.241 ----- -2.772 -2.395 ----- -0.244 RESID 42 (G): -2.198 ----- -3.172 -3.257 ----- 0.315 RESID 43 (V): -5.056 -0.034 -4.701 -1.012 -2.900 0.330 RESID 44 (I): -4.725 -0.154 -2.105 -2.594 -2.417 -0.158 RESID 45 (H): 5.648 -0.375 -4.504 -0.838 -2.738 0.087 RESID 46 (I): -0.852 0.236 -3.416 -4.286 -2.498 -1.024 RESID 47 (Y): -3.307 -0.343 -1.983 -3.001 -0.853 0.258 RESID 48 (V): 0.578 -0.091 -3.043 -2.532 -3.289 -0.200 RESID 49 (D): -3.951 0.150 -2.799 -1.457 -2.713 0.530 RESID 50 (K): 0.163 0.438 -4.450 -2.523 -1.829 0.212 RESID 51 (N): -3.856 0.080 -2.847 -2.637 -2.119 -0.138 RESID 52 (S): 0.265 0.011 -1.384 -4.471 -2.625 0.051 RESID 53 (A): 5.610 -0.434 -1.646 -1.511 -4.388 0.035 RESID 54 (Q): -6.670 -0.167 -1.794 -1.379 -2.618 0.235 RESID 55 (G): 1.384 ----- ----- 0.356 ----- -1.194 RESID 56 (N): -3.577 0.566 -2.054 -3.559 -1.465 -0.303 RESID 57 (V): -0.646 0.191 -3.155 -1.546 -2.078 0.748 RESID 58 (Y): 2.527 0.352 -3.851 -2.425 -2.971 0.386 RESID 59 (V): 2.920 -0.262 -3.199 -1.605 -3.530 0.083 RESID 60 (K): -1.091 -0.082 -1.881 -2.959 -1.393 0.094 RESID 61 (C): -1.658 -0.122 ----- -1.071 -1.247 0.219 RESID 62 (P): ----- -0.088 -4.738 -3.276 -3.028 ----- RESID 63 (S): -2.080 -0.114 -3.357 -2.966 -3.657 -0.713 RESID 64 (I): -0.382 -0.351 -3.375 -2.564 -2.546 -0.172 RESID 65 (A): -1.675 -0.068 -1.181 -2.113 -2.232 -0.242 RESID 66 (A): -0.967 0.286 -2.894 -2.655 -2.369 0.231 RESID 67 (A): -0.314 0.559 -3.700 -1.397 -1.277 0.024 RESID 68 (I): -2.057 0.468 -1.873 -3.958 -1.201 0.080 RESID 69 (A): -1.835 -0.022 -1.905 -3.161 -2.068 -0.283 RESID 70 (A): -0.369 -0.250 -3.075 -1.591 -0.986 0.239 RESID 71 (V): 1.175 -0.624 -2.736 -1.607 -2.486 0.769 RESID 72 (N): -1.685 -0.154 -2.185 -2.648 -2.696 -0.333 RESID 73 (A): -0.951 0.022 -2.708 -3.390 -1.767 -0.453 RESID 74 (L): 1.346 -0.195 -3.604 -2.965 -0.979 -0.128 RESID 75 (H): -0.742 -0.606 -1.886 -1.401 -1.820 0.317 RESID 76 (G): 2.445 ----- ----- -2.770 ----- 0.198 RESID 77 (R): 1.520 -0.298 -1.019 -1.824 -2.936 -0.224 RESID 78 (W): 3.343 -0.151 -1.827 -2.245 -4.092 0.142 RESID 79 (F): 3.208 -0.017 -5.887 -3.810 -1.286 0.337 RESID 80 (A): 6.579 -0.444 -2.949 -4.454 -3.531 0.181 RESID 81 (G): -1.089 ----- -2.132 -2.252 ----- -0.123 RESID 82 (K): 2.090 -0.327 -3.347 -2.893 -2.124 -0.233 RESID 83 (M): -0.200 -0.432 -1.442 -2.939 -3.492 -0.519 RESID 84 (I): 4.680 -0.215 -0.940 -0.124 -3.477 0.624 RESID 85 (T): -2.356 0.066 ----- -4.548 -1.246 -1.070 RESID 86 (A): -0.890 0.151 -2.791 -2.580 1.237 2.337 RESID 87 (A): 1.877 -0.187 -1.427 -3.778 -1.575 0.353 RESID 88 (Y): 0.195 -0.207 -3.212 -1.305 -3.305 -0.302 RESID 89 (V): 8.182 -0.171 ----- -2.676 0.037 -0.149 RESID 90 (P): ----- -0.499 ----- -2.320 -1.429 ----- RESID 91 (L): -0.153 -0.128 ----- -3.599 -2.971 0.085 RESID 92 (P): ----- -0.249 -1.522 -3.046 -3.287 ----- RESID 93 (T): -3.080 -0.326 -3.717 -3.538 -2.636 -1.109 RESID 94 (Y): 1.828 -0.582 -2.606 -2.369 -1.008 -0.199 RESID 95 (H): -2.863 -0.363 -3.958 -6.506 -2.959 0.476 RESID 96 (N): -0.857 -0.155 -1.416 -2.705 -2.100 -0.411 RESID 97 (L): 1.537 -0.480 ----- -2.271 -3.082 -0.156 RESID 98 (F): -2.577 -0.140 ----- -0.482 -3.496 -0.109 RESID 99 (P): ----- -0.007 -2.356 -2.412 -3.162 ----- RESID 100 (D): -0.888 -0.093 -3.483 -4.474 -3.696 -0.001 RESID 101 (S): -0.542 -0.598 -3.192 -2.717 -1.767 0.258 RESID 102 (M): 2.778 -1.508 -1.788 -1.393 -1.749 -1.271 RESID 103 (T): -4.443 -0.223 -3.638 -4.338 -4.362 -0.430 RESID 104 (A): -0.972 -0.064 -2.323 -2.519 -2.049 -0.963 RESID 105 (T): -3.093 0.080 -2.652 -3.451 -0.339 0.425 RESID 106 (Q): 2.514 -0.083 -1.866 -1.585 -1.687 0.076 RESID 107 (L): -1.897 -0.218 -3.388 -2.391 -4.431 -0.279 RESID 108 (L): -3.638 -0.200 -1.675 -3.360 -3.271 -0.204 RESID 109 (V): 0.979 -0.141 ----- -2.821 -0.898 -0.163 RESID 110 (P): ----- -0.298 -1.942 -2.769 -3.431 ----- RESID 111 (S): 6.117 -0.423 -1.840 -1.145 -5.084 0.896 RESID 112 (R): -0.782 -0.228 -1.914 -2.961 -4.506 -0.962 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 104 Average Difference: 0.008 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 105 Average Difference: 0.165 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.909 ppm Count: 99 Average Difference: 2.707 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 2.805 ppm Count: 111 Average Difference: 2.582 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 2.788 ppm Count: 105 Average Difference: 2.518 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 103 Average Difference: -0.030 +/- 0.577 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 126.018 -0.299 RESID 2 (Q): HA 4.571 4.571 4.784 -0.213 RESID 2 (Q): CA 50.502 50.502 53.838 -3.336 RESID 2 (Q): CB 26.254 26.254 29.858 -3.604 RESID 2 (Q): H 8.471 8.471 8.284 0.187 RESID 3 (P): HA 4.311 4.311 4.460 -0.149 RESID 3 (P): C 173.634 173.634 175.751 -2.117 RESID 3 (P): CA 60.349 60.349 63.204 -2.855 RESID 3 (P): CB 29.678 29.678 30.449 -0.771 RESID 4 (L): N 122.253 122.253 117.237 5.016 RESID 4 (L): HA 4.133 4.133 4.603 -0.470 RESID 4 (L): C 172.946 172.946 174.633 -1.687 RESID 4 (L): CA 51.900 51.900 54.421 -2.521 RESID 4 (L): CB 39.711 39.711 41.651 -1.940 RESID 4 (L): H 7.912 7.912 7.520 0.392 RESID 5 (A): N 122.619 122.619 123.873 -1.254 RESID 5 (A): HA 2.385 2.385 4.197 -1.812 RESID 5 (A): C 174.164 174.164 176.796 -2.632 RESID 5 (A): CA 49.205 49.205 51.241 -2.036 RESID 5 (A): CB 17.058 17.058 18.712 -1.654 RESID 5 (A): H 7.415 7.415 7.614 -0.199 RESID 6 (T): N 112.768 112.768 113.851 -1.083 RESID 6 (T): HA 4.393 4.393 4.551 -0.158 RESID 6 (T): C 168.908 168.908 175.080 -6.172 RESID 6 (T): CA 56.371 56.371 60.040 -3.669 RESID 6 (T): CB 68.874 68.874 71.507 -2.633 RESID 6 (T): H 6.601 6.601 7.824 -1.223 RESID 7 (Q): N 111.707 111.707 118.667 -6.960 RESID 7 (Q): HA 4.344 4.344 4.305 0.039 RESID 7 (Q): C 171.068 171.068 174.469 -3.401 RESID 7 (Q): CA 53.795 53.795 56.685 -2.890 RESID 7 (Q): CB 28.252 28.252 26.944 1.308 RESID 7 (Q): H 8.547 8.547 8.935 -0.388 RESID 8 (C): N 118.669 118.669 116.673 1.996 RESID 8 (C): HA 5.389 5.389 4.855 0.534 RESID 8 (C): C 171.026 171.026 173.540 -2.514 RESID 8 (C): CA 53.652 53.652 57.124 -3.472 RESID 8 (C): CB 29.416 29.416 31.083 -1.667 RESID 8 (C): H 8.558 8.558 7.781 0.777 RESID 9 (F): N 117.117 117.117 118.976 -1.859 RESID 9 (F): HA 5.369 5.369 5.108 0.261 RESID 9 (F): C 168.313 168.313 172.881 -4.568 RESID 9 (F): CA 53.341 53.341 55.450 -2.109 RESID 9 (F): CB 39.008 39.008 41.286 -2.278 RESID 9 (F): H 9.533 9.533 8.281 1.252 RESID 10 (Q): N 118.344 118.344 114.650 3.694 RESID 10 (Q): HA 5.063 5.063 4.894 0.169 RESID 10 (Q): C 173.280 173.280 174.166 -0.886 RESID 10 (Q): CA 50.242 50.242 54.179 -3.937 RESID 10 (Q): CB 30.263 30.263 32.548 -2.285 RESID 10 (Q): H 9.299 9.299 9.041 0.258 RESID 11 (L): N 128.664 128.664 120.764 7.900 RESID 11 (L): HA 5.474 5.474 5.040 0.434 RESID 11 (L): C 173.987 173.987 177.801 -3.814 RESID 11 (L): CA 50.153 50.153 53.436 -3.283 RESID 11 (L): CB 41.779 41.779 44.446 -2.667 RESID 11 (L): H 9.679 9.679 8.064 1.615 RESID 12 (S): N 115.661 115.661 114.918 0.743 RESID 12 (S): HA 4.877 4.877 4.622 0.255 RESID 12 (S): C 170.086 170.086 172.673 -2.587 RESID 12 (S): CA 54.698 54.698 58.429 -3.732 RESID 12 (S): CB 63.054 63.054 63.136 -0.082 RESID 12 (S): H 8.717 8.717 8.545 0.172 RESID 13 (N): N 114.812 114.812 118.709 -3.897 RESID 13 (N): HA 4.165 4.165 4.718 -0.553 RESID 13 (N): C 171.867 171.867 174.610 -2.743 RESID 13 (N): CA 51.269 51.269 53.508 -2.239 RESID 13 (N): CB 34.988 34.988 39.464 -4.476 RESID 13 (N): H 8.563 8.563 7.918 0.645 RESID 14 (M): N 113.100 113.100 118.854 -5.754 RESID 14 (M): HA 4.258 4.258 4.082 0.176 RESID 14 (M): C 171.935 171.935 175.367 -3.432 RESID 14 (M): CA 53.020 53.020 57.361 -4.341 RESID 14 (M): CB 29.746 29.746 33.534 -3.788 RESID 14 (M): H 8.261 8.261 8.195 0.066 RESID 15 (F): N 108.769 108.769 109.015 -0.246 RESID 15 (F): HA 4.485 4.485 4.619 -0.134 RESID 15 (F): C 170.024 170.024 173.193 -3.169 RESID 15 (F): CA 53.080 53.080 55.549 -2.469 RESID 15 (F): CB 36.300 36.300 39.353 -3.053 RESID 15 (F): H 6.804 6.804 7.059 -0.255 RESID 16 (N): N 117.922 117.922 117.399 0.523 RESID 16 (N): HA 4.932 4.932 5.188 -0.256 RESID 16 (N): CA 47.510 47.510 50.674 -3.164 RESID 16 (N): CB 36.512 36.512 40.642 -4.130 RESID 16 (N): H 8.681 8.681 8.454 0.227 RESID 17 (P): HA 4.102 4.102 4.522 -0.420 RESID 17 (P): C 174.773 174.773 176.176 -1.403 RESID 17 (P): CA 61.933 61.933 63.947 -2.014 RESID 17 (P): CB 29.557 29.557 32.515 -2.958 RESID 18 (Q): N 116.462 116.462 117.595 -1.133 RESID 18 (Q): HA 4.146 4.146 4.455 -0.309 RESID 18 (Q): C 174.423 174.423 175.432 -1.009 RESID 18 (Q): CA 54.067 54.067 55.580 -1.513 RESID 18 (Q): CB 26.326 26.326 28.766 -2.440 RESID 18 (Q): H 7.934 7.934 7.924 0.010 RESID 19 (T): N 112.362 112.362 113.992 -1.630 RESID 19 (T): HA 4.176 4.176 4.419 -0.243 RESID 19 (T): C 171.908 171.908 173.076 -1.168 RESID 19 (T): CA 59.509 59.509 62.206 -2.697 RESID 19 (T): CB 66.360 66.360 69.051 -2.691 RESID 19 (T): H 7.723 7.723 7.880 -0.157 RESID 20 (E): N 120.326 120.326 121.657 -1.331 RESID 20 (E): HA 3.658 3.658 4.165 -0.507 RESID 20 (E): C 173.311 173.311 175.423 -2.112 RESID 20 (E): CA 53.164 53.164 56.455 -3.291 RESID 20 (E): CB 25.837 25.837 29.191 -3.354 RESID 20 (E): H 7.312 7.312 8.346 -1.034 RESID 21 (E): N 120.796 120.796 121.583 -0.787 RESID 21 (E): HA 4.162 4.162 4.455 -0.293 RESID 21 (E): C 173.747 173.747 174.974 -1.227 RESID 21 (E): CA 53.873 53.873 56.393 -2.520 RESID 21 (E): CB 28.445 28.445 30.852 -2.407 RESID 21 (E): H 8.011 8.011 8.443 -0.432 RESID 22 (E): N 121.370 121.370 120.990 0.380 RESID 22 (E): HA 4.393 4.393 4.599 -0.206 RESID 22 (E): C 173.536 173.536 174.964 -1.428 RESID 22 (E): CA 52.982 52.982 55.508 -2.526 RESID 22 (E): CB 28.012 28.012 30.775 -2.763 RESID 22 (E): H 8.039 8.039 8.206 -0.167 RESID 23 (V): N 123.340 123.340 123.683 -0.343 RESID 23 (V): HA 3.901 3.901 3.945 -0.044 RESID 23 (V): C 175.077 175.077 176.410 -1.333 RESID 23 (V): CA 61.540 61.540 63.863 -2.323 RESID 23 (V): CB 29.361 29.361 32.043 -2.682 RESID 23 (V): H 8.447 8.447 8.712 -0.265 RESID 24 (G): N 114.476 114.476 116.996 -2.520 RESID 24 (G): C 173.717 173.717 175.152 -1.435 RESID 24 (G): CA 42.667 42.667 44.769 -2.102 RESID 24 (G): H 9.087 9.087 8.613 0.474 RESID 25 (W): N 121.382 121.382 120.945 0.437 RESID 25 (W): HA 4.214 4.214 4.349 -0.135 RESID 25 (W): C 174.056 174.056 174.870 -0.814 RESID 25 (W): CA 56.093 56.093 57.656 -1.563 RESID 25 (W): CB 25.016 25.016 28.381 -3.365 RESID 26 (D): N 118.789 118.789 116.436 2.353 RESID 26 (D): HA 3.261 3.261 4.364 -1.103 RESID 26 (D): C 174.709 174.709 176.954 -2.245 RESID 26 (D): CA 52.705 52.705 54.288 -1.583 RESID 26 (D): CB 34.503 34.503 39.719 -5.216 RESID 26 (D): H 7.939 7.939 7.150 0.789 RESID 27 (T): N 118.934 118.934 114.967 3.967 RESID 27 (T): HA 3.552 3.552 4.255 -0.703 RESID 27 (T): C 172.390 172.390 175.953 -3.563 RESID 27 (T): CA 63.307 63.307 65.313 -2.006 RESID 27 (T): CB 65.331 65.331 69.639 -4.308 RESID 27 (T): H 7.103 7.103 7.884 -0.781 RESID 28 (E): N 120.484 120.484 122.770 -2.286 RESID 28 (E): HA 3.978 3.978 4.245 -0.267 RESID 28 (E): C 175.447 175.447 178.799 -3.352 RESID 28 (E): CA 56.760 56.760 58.638 -1.878 RESID 28 (E): CB 26.418 26.418 28.804 -2.386 RESID 28 (E): H 7.473 7.473 8.260 -0.787 RESID 29 (I): N 116.961 116.961 120.951 -3.990 RESID 29 (I): HA 3.773 3.773 3.746 0.027 RESID 29 (I): C 174.605 174.605 178.069 -3.464 RESID 29 (I): CA 61.243 61.243 65.097 -3.854 RESID 29 (I): CB 35.267 35.267 37.853 -2.586 RESID 29 (I): H 7.113 7.113 8.122 -1.009 RESID 30 (K): N 118.457 118.457 118.113 0.344 RESID 30 (K): HA 3.430 3.430 3.986 -0.556 RESID 30 (K): C 174.886 174.886 177.984 -3.098 RESID 30 (K): CA 57.872 57.872 59.340 -1.468 RESID 30 (K): CB 29.680 29.680 31.866 -2.186 RESID 30 (K): H 7.480 7.480 8.089 -0.609 RESID 31 (D): N 118.630 118.630 120.383 -1.753 RESID 31 (D): HA 4.233 4.233 4.365 -0.132 RESID 31 (D): C 175.558 175.558 177.740 -2.182 RESID 31 (D): CA 55.137 55.137 57.762 -2.625 RESID 31 (D): CB 36.829 36.829 40.746 -3.917 RESID 31 (D): H 8.334 8.334 7.835 0.499 RESID 32 (D): N 120.576 120.576 120.180 0.396 RESID 32 (D): HA 4.277 4.277 4.445 -0.168 RESID 32 (D): C 176.966 176.966 178.710 -1.744 RESID 32 (D): CA 54.829 54.829 57.621 -2.792 RESID 32 (D): CB 37.331 37.331 41.025 -3.694 RESID 32 (D): H 8.189 8.189 7.772 0.417 RESID 33 (V): N 121.083 121.083 117.841 3.242 RESID 33 (V): HA 3.444 3.444 3.941 -0.497 RESID 33 (V): C 175.529 175.529 177.679 -2.150 RESID 33 (V): CA 64.511 64.511 65.474 -0.963 RESID 33 (V): CB 28.920 28.920 31.725 -2.805 RESID 33 (V): H 8.069 8.069 7.510 0.559 RESID 34 (I): N 122.145 122.145 121.391 0.754 RESID 34 (I): HA 3.272 3.272 3.865 -0.593 RESID 34 (I): C 174.723 174.723 178.701 -3.978 RESID 34 (I): CA 63.723 63.723 64.685 -0.962 RESID 34 (I): CB 35.949 35.949 38.013 -2.064 RESID 34 (I): H 8.887 8.887 7.786 1.101 RESID 35 (E): N 117.927 117.927 120.884 -2.957 RESID 35 (E): HA 3.830 3.830 3.958 -0.128 RESID 35 (E): C 176.747 176.747 178.788 -2.041 RESID 35 (E): CA 57.183 57.183 60.097 -2.914 RESID 35 (E): CB 26.969 26.969 29.343 -2.374 RESID 35 (E): H 8.565 8.565 8.425 0.140 RESID 36 (E): N 117.299 117.299 117.111 0.188 RESID 36 (E): HA 4.012 4.012 4.297 -0.285 RESID 36 (E): C 176.604 176.604 178.134 -1.530 RESID 36 (E): CA 56.357 56.357 58.400 -2.043 RESID 36 (E): CB 26.612 26.612 29.600 -2.988 RESID 36 (E): H 7.523 7.523 8.199 -0.676 RESID 37 (C): N 116.308 116.308 116.208 0.100 RESID 37 (C): HA 4.141 4.141 4.414 -0.273 RESID 37 (C): C 175.888 175.888 176.093 -0.205 RESID 37 (C): CA 61.915 61.915 59.068 2.847 RESID 37 (C): CB 24.513 24.513 28.273 -3.760 RESID 37 (C): H 8.754 8.754 7.500 1.254 RESID 38 (N): N 121.598 121.598 120.654 0.944 RESID 38 (N): HA 4.452 4.452 4.475 -0.023 RESID 38 (N): C 174.340 174.340 177.492 -3.152 RESID 38 (N): CA 52.249 52.249 55.513 -3.264 RESID 38 (N): CB 34.488 34.488 37.991 -3.503 RESID 38 (N): H 8.800 8.800 8.442 0.358 RESID 39 (K): N 119.297 119.297 118.458 0.839 RESID 39 (K): HA 4.002 4.002 4.181 -0.179 RESID 39 (K): C 174.388 174.388 177.392 -3.004 RESID 39 (K): CA 55.239 55.239 58.270 -3.031 RESID 39 (K): CB 29.477 29.477 32.136 -2.659 RESID 39 (K): H 7.427 7.427 7.739 -0.312 RESID 40 (H): N 114.421 114.421 112.185 2.236 RESID 40 (H): HA 4.896 4.896 4.854 0.042 RESID 40 (H): C 171.895 171.895 175.479 -3.584 RESID 40 (H): CA 51.758 51.758 55.180 -3.422 RESID 40 (H): CB 28.775 28.775 31.429 -2.654 RESID 40 (H): H 7.453 7.453 7.709 -0.256 RESID 41 (G): N 106.587 106.587 107.194 -0.607 RESID 41 (G): C 171.376 171.376 174.308 -2.932 RESID 41 (G): CA 42.388 42.388 44.881 -2.493 RESID 41 (G): H 7.599 7.599 7.539 0.060 RESID 42 (G): N 107.066 107.066 108.786 -1.720 RESID 42 (G): C 169.120 169.120 172.355 -3.235 RESID 42 (G): CA 41.518 41.518 44.723 -3.205 RESID 42 (G): H 7.942 7.942 7.829 0.113 RESID 43 (V): N 114.640 114.640 118.898 -4.258 RESID 43 (V): HA 4.527 4.527 4.576 -0.049 RESID 43 (V): C 169.861 169.861 174.660 -4.799 RESID 43 (V): CA 58.404 58.404 60.011 -1.607 RESID 43 (V): CB 31.692 31.692 35.236 -3.543 RESID 43 (V): H 8.679 8.679 8.146 0.533 RESID 44 (I): N 115.792 115.792 119.933 -4.141 RESID 44 (I): HA 4.918 4.918 4.912 0.006 RESID 44 (I): C 172.246 172.246 175.053 -2.807 RESID 44 (I): CA 57.770 57.770 60.831 -3.061 RESID 44 (I): CB 37.197 37.197 39.671 -2.474 RESID 44 (I): H 8.587 8.587 8.262 0.325 RESID 45 (H): N 122.684 122.684 118.168 4.516 RESID 45 (H): HA 4.426 4.426 4.850 -0.424 RESID 45 (H): C 168.452 168.452 173.016 -4.564 RESID 45 (H): CA 55.548 55.548 56.095 -0.547 RESID 45 (H): CB 31.632 31.632 34.391 -2.759 RESID 45 (H): H 7.791 7.791 7.737 0.054 RESID 46 (I): N 123.917 123.917 124.874 -0.957 RESID 46 (I): HA 5.120 5.120 4.850 0.270 RESID 46 (I): C 170.171 170.171 173.273 -3.102 RESID 46 (I): CA 56.063 56.063 60.214 -4.151 RESID 46 (I): CB 39.753 39.753 41.757 -2.004 RESID 46 (I): H 7.391 7.391 8.297 -0.906 RESID 47 (Y): N 125.750 125.750 128.032 -2.282 RESID 47 (Y): HA 4.370 4.370 4.851 -0.481 RESID 47 (Y): C 171.029 171.029 174.284 -3.255 RESID 47 (Y): CA 54.800 54.800 56.289 -1.490 RESID 47 (Y): CB 39.851 39.851 40.740 -0.889 RESID 47 (Y): H 9.055 9.055 9.064 -0.009 RESID 48 (V): N 129.720 129.720 126.937 2.783 RESID 48 (V): HA 3.869 3.869 3.882 -0.013 RESID 48 (V): C 170.949 170.949 174.745 -3.796 RESID 48 (V): CA 59.328 59.328 63.198 -3.870 RESID 48 (V): CB 29.022 29.022 32.012 -2.990 RESID 48 (V): H 8.290 8.290 8.355 -0.065 RESID 49 (D): N 125.287 125.287 126.314 -1.027 RESID 49 (D): HA 4.703 4.703 4.328 0.375 RESID 49 (D): C 173.851 173.851 174.949 -1.098 RESID 49 (D): CA 50.349 50.349 52.799 -2.450 RESID 49 (D): CB 38.139 38.139 42.679 -4.540 RESID 49 (D): H 8.274 8.274 8.107 0.167 RESID 50 (K): N 125.099 125.099 120.510 4.589 RESID 50 (K): HA 4.096 4.096 4.110 -0.014 RESID 50 (K): C 173.120 173.120 177.580 -4.460 RESID 50 (K): CA 56.284 56.284 57.664 -1.380 RESID 50 (K): CB 29.763 29.763 32.889 -3.126 RESID 50 (K): H 8.090 8.090 8.531 -0.441 RESID 51 (N): N 114.422 114.422 116.797 -2.375 RESID 51 (N): HA 4.931 4.931 4.657 0.274 RESID 51 (N): C 172.685 172.685 175.794 -3.109 RESID 51 (N): CA 50.744 50.744 54.214 -3.470 RESID 51 (N): CB 37.036 37.036 38.714 -1.678 RESID 51 (N): H 8.272 8.272 8.211 0.061 RESID 52 (S): N 115.013 115.013 114.266 0.747 RESID 52 (S): HA 4.410 4.410 4.371 0.039 RESID 52 (S): C 172.628 172.628 174.145 -1.517 RESID 52 (S): CA 55.035 55.035 59.149 -4.114 RESID 52 (S): CB 61.604 61.604 64.060 -2.456 RESID 52 (S): H 7.920 7.920 7.658 0.262 RESID 53 (A): N 129.163 129.163 123.617 5.546 RESID 53 (A): HA 4.088 4.088 4.533 -0.445 RESID 53 (A): C 175.951 175.951 177.513 -1.562 RESID 53 (A): CA 51.409 51.409 52.404 -0.994 RESID 53 (A): CB 15.878 15.878 20.335 -4.457 RESID 53 (A): H 8.837 8.837 8.946 -0.109 RESID 54 (Q): N 113.081 113.081 118.410 -5.329 RESID 54 (Q): HA 4.202 4.202 4.326 -0.124 RESID 54 (Q): C 173.388 173.388 175.327 -1.939 RESID 54 (Q): CA 52.993 52.993 54.931 -1.938 RESID 54 (Q): CB 26.360 26.360 30.487 -4.127 RESID 54 (Q): H 7.836 7.836 7.623 0.213 RESID 55 (G): N 108.967 108.967 107.139 1.828 RESID 55 (G): CA 45.087 45.087 44.483 0.604 RESID 55 (G): H 7.191 7.191 8.219 -1.028 RESID 56 (N): N 114.505 114.505 117.807 -3.302 RESID 56 (N): HA 5.520 5.520 4.828 0.692 RESID 56 (N): C 172.166 172.166 174.848 -2.682 RESID 56 (N): CA 50.462 50.462 54.265 -3.803 RESID 56 (N): CB 38.400 38.400 39.897 -1.497 RESID 56 (N): H 7.614 7.614 7.796 -0.182 RESID 57 (V): N 119.859 119.859 115.456 4.403 RESID 57 (V): HA 4.692 4.692 4.637 0.055 RESID 57 (V): C 170.667 170.667 174.261 -3.594 RESID 57 (V): CA 58.163 58.163 59.903 -1.740 RESID 57 (V): CB 33.663 33.663 35.730 -2.067 RESID 57 (V): H 8.354 8.354 7.811 0.543 RESID 58 (Y): N 128.478 128.478 120.157 8.321 RESID 58 (Y): HA 4.937 4.937 5.029 -0.092 RESID 58 (Y): C 170.605 170.605 174.522 -3.917 RESID 58 (Y): CA 55.354 55.354 57.377 -2.023 RESID 58 (Y): CB 37.775 37.775 41.978 -4.203 RESID 58 (Y): H 9.275 9.275 8.740 0.535 RESID 59 (V): N 123.117 123.117 120.332 2.785 RESID 59 (V): HA 4.462 4.462 4.761 -0.299 RESID 59 (V): C 170.875 170.875 173.455 -2.580 RESID 59 (V): CA 58.527 58.527 59.825 -1.298 RESID 59 (V): CB 32.611 32.611 35.670 -3.059 RESID 59 (V): H 8.860 8.860 8.808 0.052 RESID 60 (K): N 123.266 123.266 127.483 -4.217 RESID 60 (K): HA 4.745 4.745 4.767 -0.022 RESID 60 (K): C 173.399 173.399 174.999 -1.600 RESID 60 (K): CA 52.207 52.207 54.753 -2.546 RESID 60 (K): CB 34.244 34.244 35.207 -0.963 RESID 60 (K): H 8.668 8.668 8.331 0.337 RESID 61 (C): N 125.267 125.267 125.351 -0.084 RESID 61 (C): HA 4.740 4.740 4.907 -0.167 RESID 61 (C): CA 56.393 56.393 56.182 0.211 RESID 61 (C): CB 27.416 27.416 29.058 -1.642 RESID 61 (C): H 9.207 9.207 9.003 0.204 RESID 62 (P): HA 4.266 4.266 4.471 -0.205 RESID 62 (P): C 171.443 171.443 175.918 -4.475 RESID 62 (P): CA 61.167 61.167 63.795 -2.628 RESID 62 (P): CB 29.450 29.450 31.923 -2.473 RESID 63 (S): N 108.558 108.558 113.583 -5.025 RESID 63 (S): HA 4.606 4.606 4.652 -0.046 RESID 63 (S): C 171.147 171.147 174.436 -3.289 RESID 63 (S): CA 53.259 53.259 57.092 -3.833 RESID 63 (S): CB 63.378 63.378 66.424 -3.046 RESID 63 (S): H 6.990 6.990 7.695 -0.705 RESID 64 (I): N 122.885 122.885 122.974 -0.089 RESID 64 (I): HA 3.462 3.462 3.797 -0.335 RESID 64 (I): C 174.204 174.204 177.593 -3.389 RESID 64 (I): CA 62.955 62.955 65.116 -2.161 RESID 64 (I): CB 35.297 35.297 37.670 -2.373 RESID 64 (I): H 8.786 8.786 8.884 -0.098 RESID 65 (A): N 120.653 120.653 122.572 -1.919 RESID 65 (A): HA 3.890 3.890 3.910 -0.020 RESID 65 (A): C 177.926 177.926 179.167 -1.241 RESID 65 (A): CA 52.772 52.772 55.131 -2.359 RESID 65 (A): CB 15.552 15.552 17.821 -2.269 RESID 65 (A): H 8.287 8.287 8.459 -0.172 RESID 66 (A): N 119.802 119.802 121.103 -1.301 RESID 66 (A): HA 4.344 4.344 4.149 0.195 RESID 66 (A): C 176.063 176.063 179.190 -3.127 RESID 66 (A): CA 52.108 52.108 54.724 -2.616 RESID 66 (A): CB 16.106 16.106 18.503 -2.397 RESID 66 (A): H 7.952 7.952 7.531 0.421 RESID 67 (A): N 121.626 121.626 122.012 -0.386 RESID 67 (A): HA 4.398 4.398 3.808 0.590 RESID 67 (A): C 175.824 175.824 179.352 -3.528 RESID 67 (A): CA 53.135 53.135 54.707 -1.572 RESID 67 (A): CB 17.020 17.020 18.185 -1.165 RESID 67 (A): H 7.332 7.332 7.399 -0.067 RESID 68 (I): N 117.793 117.793 119.627 -1.834 RESID 68 (I): HA 4.185 4.185 3.628 0.557 RESID 68 (I): C 176.163 176.163 177.949 -1.786 RESID 68 (I): CA 61.323 61.323 65.244 -3.921 RESID 68 (I): CB 36.657 36.657 37.772 -1.115 RESID 68 (I): H 8.655 8.655 8.572 0.083 RESID 69 (A): N 119.051 119.051 120.352 -1.301 RESID 69 (A): HA 3.836 3.836 3.823 0.013 RESID 69 (A): C 177.325 177.325 179.218 -1.893 RESID 69 (A): CA 51.781 51.781 54.748 -2.967 RESID 69 (A): CB 15.767 15.767 17.825 -2.058 RESID 69 (A): H 7.377 7.377 7.344 0.033 RESID 70 (A): N 121.378 121.378 121.927 -0.549 RESID 70 (A): HA 3.544 3.544 3.738 -0.194 RESID 70 (A): C 176.012 176.012 179.064 -3.052 RESID 70 (A): CA 52.966 52.966 54.603 -1.637 RESID 70 (A): CB 16.740 16.740 17.790 -1.050 RESID 70 (A): H 7.798 7.798 7.542 0.256 RESID 71 (V): N 119.944 119.944 118.163 1.781 RESID 71 (V): HA 2.524 2.524 3.052 -0.528 RESID 71 (V): C 175.408 175.408 177.988 -2.580 RESID 71 (V): CA 64.993 64.993 66.857 -1.864 RESID 71 (V): CB 28.184 28.184 31.029 -2.845 RESID 71 (V): H 8.662 8.662 7.705 0.958 RESID 72 (N): N 114.981 114.981 116.808 -1.827 RESID 72 (N): HA 4.244 4.244 4.359 -0.115 RESID 72 (N): C 174.490 174.490 176.449 -1.959 RESID 72 (N): CA 52.776 52.776 55.849 -3.073 RESID 72 (N): CB 35.394 35.394 38.358 -2.964 RESID 72 (N): H 8.061 8.061 8.101 -0.040 RESID 73 (A): N 120.308 120.308 121.846 -1.538 RESID 73 (A): HA 4.162 4.162 4.185 -0.023 RESID 73 (A): C 176.245 176.245 178.903 -2.658 RESID 73 (A): CA 51.058 51.058 54.265 -3.207 RESID 73 (A): CB 17.457 17.457 18.971 -1.514 RESID 73 (A): H 7.230 7.230 7.671 -0.441 RESID 74 (L): N 118.156 118.156 116.860 1.296 RESID 74 (L): HA 4.021 4.021 4.103 -0.082 RESID 74 (L): C 173.863 173.863 177.868 -4.005 RESID 74 (L): CA 53.853 53.853 57.329 -3.476 RESID 74 (L): CB 41.552 41.552 42.377 -0.825 RESID 74 (L): H 7.856 7.856 7.855 0.001 RESID 75 (H): N 117.126 117.126 118.469 -1.343 RESID 75 (H): HA 3.830 3.830 4.306 -0.476 RESID 75 (H): C 174.851 174.851 175.897 -1.046 RESID 75 (H): CA 56.621 56.621 57.738 -1.117 RESID 75 (H): CB 28.299 28.299 28.810 -0.511 RESID 75 (H): H 8.434 8.434 8.106 0.328 RESID 76 (G): N 116.761 116.761 114.826 1.935 RESID 76 (G): CA 42.221 42.221 44.566 -2.345 RESID 76 (G): H 8.418 8.418 8.654 -0.236 RESID 77 (R): N 120.430 120.430 120.603 -0.173 RESID 77 (R): HA 4.248 4.248 4.377 -0.129 RESID 77 (R): C 173.536 173.536 174.972 -1.436 RESID 77 (R): CA 53.029 53.029 56.571 -3.542 RESID 77 (R): CB 29.058 29.058 31.517 -2.459 RESID 77 (R): H 7.385 7.385 7.832 -0.447 RESID 78 (W): N 122.989 122.989 121.206 1.783 RESID 78 (W): HA 4.941 4.941 5.061 -0.120 RESID 78 (W): C 173.888 173.888 176.081 -2.193 RESID 78 (W): CA 54.234 54.234 56.606 -2.372 RESID 78 (W): CB 26.923 26.923 30.143 -3.220 RESID 78 (W): H 8.463 8.463 8.516 -0.053 RESID 79 (F): N 126.899 126.899 125.256 1.643 RESID 79 (F): HA 4.637 4.637 4.477 0.160 RESID 79 (F): C 171.696 171.696 176.677 -4.981 RESID 79 (F): CA 54.624 54.624 58.436 -3.812 RESID 79 (F): CB 39.577 39.577 40.720 -1.143 RESID 79 (F): H 9.500 9.500 9.009 0.491 RESID 80 (A): N 130.285 130.285 123.594 6.691 RESID 80 (A): HA 3.705 3.705 4.130 -0.425 RESID 80 (A): C 174.560 174.560 176.831 -2.271 RESID 80 (A): CA 49.993 49.993 52.531 -2.538 RESID 80 (A): CB 14.479 14.479 16.847 -2.368 RESID 80 (A): H 8.840 8.840 7.996 0.844 RESID 81 (G): N 102.771 102.771 108.291 -5.520 RESID 81 (G): C 171.087 171.087 173.588 -2.501 RESID 81 (G): CA 42.891 42.891 45.193 -2.302 RESID 81 (G): H 8.268 8.268 8.409 -0.141 RESID 82 (K): N 120.307 120.307 117.746 2.561 RESID 82 (K): HA 4.469 4.469 4.665 -0.196 RESID 82 (K): C 170.688 170.688 174.044 -3.356 RESID 82 (K): CA 52.029 52.029 54.144 -2.115 RESID 82 (K): CB 32.776 32.776 34.849 -2.073 RESID 82 (K): H 7.791 7.791 7.714 0.077 RESID 83 (M): N 121.212 121.212 124.360 -3.148 RESID 83 (M): HA 3.871 3.871 4.107 -0.236 RESID 83 (M): C 173.474 173.474 175.007 -1.533 RESID 83 (M): CA 51.968 51.968 54.603 -2.635 RESID 83 (M): CB 30.275 30.275 32.305 -2.030 RESID 83 (M): H 7.953 7.953 8.504 -0.551 RESID 84 (I): N 128.512 128.512 128.687 -0.175 RESID 84 (I): HA 4.230 4.230 3.943 0.287 RESID 84 (I): C 173.459 173.459 175.164 -1.705 RESID 84 (I): CA 58.832 58.832 60.902 -2.070 RESID 84 (I): CB 36.088 36.088 37.071 -0.983 RESID 84 (I): H 8.683 8.683 8.485 0.198 RESID 85 (T): N 115.456 115.456 117.699 -2.243 RESID 85 (T): HA 4.825 4.825 4.241 0.584 RESID 85 (T): CA 56.520 56.520 59.781 -3.260 RESID 85 (T): CB 68.803 68.803 71.407 -2.604 RESID 85 (T): H 7.318 7.318 7.853 -0.535 RESID 86 (A): N 128.004 128.004 123.642 4.362 RESID 86 (A): HA 5.542 5.542 5.534 0.008 RESID 86 (A): C 173.070 173.070 175.155 -2.085 RESID 86 (A): CA 47.491 47.491 50.107 -2.616 RESID 86 (A): CB 22.241 22.241 22.628 -0.387 RESID 86 (A): H 10.712 10.712 8.524 2.188 RESID 87 (A): N 122.902 122.902 120.528 2.374 RESID 87 (A): HA 4.499 4.499 4.874 -0.375 RESID 87 (A): C 173.781 173.781 174.914 -1.133 RESID 87 (A): CA 47.989 47.989 51.531 -3.542 RESID 87 (A): CB 19.981 19.981 21.948 -1.967 RESID 87 (A): H 8.413 8.413 8.614 -0.201 RESID 88 (Y): N 120.267 120.267 120.362 -0.095 RESID 88 (Y): HA 4.723 4.723 4.851 -0.128 RESID 88 (Y): C 173.615 173.615 176.557 -2.942 RESID 88 (Y): CA 57.556 57.556 58.071 -0.515 RESID 88 (Y): CB 36.474 36.474 39.728 -3.254 RESID 88 (Y): H 8.311 8.311 8.701 -0.390 RESID 89 (V): N 123.298 123.298 116.521 6.777 RESID 89 (V): HA 4.696 4.696 4.743 -0.047 RESID 89 (V): CA 55.899 55.899 58.297 -2.398 RESID 89 (V): CB 33.445 33.445 33.168 0.277 RESID 89 (V): H 8.420 8.420 8.376 0.044 RESID 90 (P): HA 4.450 4.450 4.622 -0.172 RESID 90 (P): CA 60.310 60.310 62.537 -2.227 RESID 90 (P): CB 30.489 30.489 31.313 -0.824 RESID 91 (L): N 126.649 126.649 127.628 -0.979 RESID 91 (L): HA 3.975 3.975 4.010 -0.035 RESID 91 (L): CA 56.691 56.691 59.822 -3.131 RESID 91 (L): CB 37.139 37.139 39.642 -2.503 RESID 91 (L): H 8.997 8.997 8.545 0.452 RESID 92 (P): HA 4.211 4.211 4.308 -0.097 RESID 92 (P): C 177.175 177.175 178.618 -1.443 RESID 92 (P): CA 63.104 63.104 65.774 -2.670 RESID 92 (P): CB 27.973 27.973 31.093 -3.119 RESID 93 (T): N 112.839 112.839 116.780 -3.941 RESID 93 (T): HA 3.827 3.827 4.229 -0.402 RESID 93 (T): C 172.669 172.669 176.296 -3.627 RESID 93 (T): CA 63.096 63.096 66.957 -3.861 RESID 93 (T): CB 65.968 65.968 68.867 -2.899 RESID 93 (T): H 6.528 6.528 7.751 -1.223 RESID 94 (Y): N 125.195 125.195 123.639 1.556 RESID 94 (Y): HA 3.515 3.515 4.341 -0.826 RESID 94 (Y): C 174.953 174.953 177.842 -2.889 RESID 94 (Y): CA 60.012 60.012 62.148 -2.135 RESID 94 (Y): CB 37.588 37.588 38.596 -1.008 RESID 94 (Y): H 8.263 8.263 8.399 -0.136 RESID 95 (H): N 114.994 114.994 117.685 -2.691 RESID 95 (H): HA 4.187 4.187 4.495 -0.308 RESID 95 (H): C 173.780 173.780 177.592 -3.812 RESID 95 (H): CA 53.471 53.471 58.601 -5.130 RESID 95 (H): CB 26.528 26.528 29.247 -2.719 RESID 95 (H): H 8.529 8.529 8.977 -0.448 RESID 96 (N): N 116.599 116.599 116.946 -0.347 RESID 96 (N): HA 4.315 4.315 4.576 -0.261 RESID 96 (N): C 175.849 175.849 177.607 -1.758 RESID 96 (N): CA 52.814 52.814 55.473 -2.659 RESID 96 (N): CB 36.453 36.453 38.503 -2.050 RESID 96 (N): H 7.343 7.343 7.756 -0.413 RESID 97 (L): N 119.316 119.316 118.141 1.175 RESID 97 (L): HA 3.406 3.406 3.997 -0.591 RESID 97 (L): CA 54.399 54.399 57.127 -2.728 RESID 97 (L): CB 39.614 39.614 42.583 -2.969 RESID 97 (L): H 7.299 7.299 7.838 -0.539 RESID 98 (F): N 113.688 113.688 116.037 -2.349 RESID 98 (F): HA 4.696 4.696 4.960 -0.264 RESID 98 (F): CA 54.399 54.399 55.180 -0.781 RESID 98 (F): CB 35.380 35.380 39.025 -3.645 RESID 98 (F): H 7.795 7.795 8.444 -0.649 RESID 99 (P): HA 4.430 4.430 4.422 0.008 RESID 99 (P): C 176.469 176.469 178.268 -1.799 RESID 99 (P): CA 63.174 63.174 65.214 -2.040 RESID 99 (P): CB 28.822 28.822 31.972 -3.150 RESID 100 (D): N 115.482 115.482 115.916 -0.434 RESID 100 (D): HA 4.306 4.306 4.535 -0.229 RESID 100 (D): C 174.886 174.886 178.060 -3.174 RESID 100 (D): CA 53.064 53.064 56.821 -3.757 RESID 100 (D): CB 36.736 36.736 40.910 -4.174 RESID 100 (D): H 8.897 8.897 8.680 0.217 RESID 101 (S): N 114.743 114.743 115.314 -0.571 RESID 101 (S): HA 3.876 3.876 4.288 -0.412 RESID 101 (S): C 173.539 173.539 175.626 -2.087 RESID 101 (S): CA 58.183 58.183 61.148 -2.965 RESID 101 (S): CB 61.403 61.403 62.814 -1.411 RESID 101 (S): H 8.057 8.057 7.917 0.140 RESID 102 (M): N 122.103 122.103 116.891 5.212 RESID 102 (M): HA 3.340 3.340 4.665 -1.325 RESID 102 (M): C 174.488 174.488 176.549 -2.061 RESID 102 (M): CA 56.606 56.606 56.890 -0.284 RESID 102 (M): CB 31.312 31.312 32.607 -1.295 RESID 102 (M): H 7.319 7.319 7.483 -0.164 RESID 103 (T): N 104.780 104.780 111.422 -6.642 RESID 103 (T): HA 4.318 4.318 4.471 -0.153 RESID 103 (T): C 171.121 171.121 174.325 -3.204 RESID 103 (T): CA 57.203 57.203 61.274 -4.071 RESID 103 (T): CB 65.753 65.753 69.956 -4.203 RESID 103 (T): H 7.216 7.216 7.743 -0.527 RESID 104 (A): N 125.795 125.795 125.662 0.133 RESID 104 (A): HA 4.347 4.347 4.367 -0.020 RESID 104 (A): C 174.370 174.370 177.142 -2.772 RESID 104 (A): CA 50.244 50.244 52.778 -2.534 RESID 104 (A): CB 16.077 16.077 18.985 -2.908 RESID 104 (A): H 6.605 6.605 7.305 -0.700 RESID 105 (T): N 111.482 111.482 117.471 -5.989 RESID 105 (T): HA 4.390 4.390 4.478 -0.088 RESID 105 (T): C 171.563 171.563 173.463 -1.900 RESID 105 (T): CA 58.977 58.977 61.330 -2.353 RESID 105 (T): CB 68.537 68.537 68.756 -0.219 RESID 105 (T): H 8.698 8.698 8.479 0.219 RESID 106 (Q): N 123.003 123.003 119.525 3.478 RESID 106 (Q): HA 4.294 4.294 4.543 -0.249 RESID 106 (Q): C 172.973 172.973 174.108 -1.135 RESID 106 (Q): CA 52.710 52.710 54.348 -1.638 RESID 106 (Q): CB 27.282 27.282 30.382 -3.100 RESID 106 (Q): H 7.944 7.944 7.884 0.060 RESID 107 (L): N 124.765 124.765 124.703 0.062 RESID 107 (L): HA 4.328 4.328 4.623 -0.295 RESID 107 (L): C 174.110 174.110 177.379 -3.269 RESID 107 (L): CA 52.798 52.798 54.772 -1.974 RESID 107 (L): CB 37.829 37.829 42.725 -4.896 RESID 107 (L): H 8.390 8.390 8.586 -0.196 RESID 108 (L): N 122.332 122.332 123.503 -1.171 RESID 108 (L): HA 4.259 4.259 4.580 -0.321 RESID 108 (L): C 173.870 173.870 176.071 -2.201 RESID 108 (L): CA 52.092 52.092 54.872 -2.780 RESID 108 (L): CB 39.253 39.253 42.742 -3.489 RESID 108 (L): H 8.480 8.480 8.621 -0.141 RESID 109 (V): N 115.421 115.421 113.351 2.070 RESID 109 (V): HA 4.444 4.444 4.531 -0.087 RESID 109 (V): CA 55.640 55.640 58.713 -3.073 RESID 109 (V): CB 31.153 31.153 32.507 -1.354 RESID 109 (V): H 8.007 8.007 7.952 0.055 RESID 110 (P): HA 4.361 4.361 4.615 -0.254 RESID 110 (P): C 173.778 173.778 175.679 -1.901 RESID 110 (P): CA 59.737 59.737 62.971 -3.234 RESID 110 (P): CB 29.710 29.710 32.752 -3.042 RESID 111 (S): N 120.434 120.434 117.063 3.371 RESID 111 (S): HA 4.139 4.139 4.520 -0.381 RESID 111 (S): C 172.475 172.475 174.278 -1.803 RESID 111 (S): CA 57.674 57.674 58.643 -0.969 RESID 111 (S): CB 60.580 60.580 64.845 -4.265 RESID 111 (S): H 9.945 9.945 9.166 0.779 RESID 112 (R): N 121.013 121.013 121.079 -0.066 RESID 112 (R): HA 4.253 4.253 4.426 -0.173 RESID 112 (R): C 172.216 172.216 173.450 -1.234 RESID 112 (R): CA 53.071 53.071 56.393 -3.322 RESID 112 (R): CB 27.963 27.963 31.376 -3.413 RESID 112 (R): H 7.861 7.861 8.601 -0.740 N HA C CA CB H RESID 3 (P): ----- -0.149 -2.117 -2.855 -0.771 ----- RESID 4 (L): 5.016 -0.470 -1.687 -2.521 -1.940 0.392 RESID 5 (A): -1.254 -1.812 -2.632 -2.036 -1.654 -0.199 RESID 6 (T): -1.083 -0.158 -6.172 -3.669 -2.633 -1.223 RESID 7 (Q): -6.960 0.039 -3.401 -2.890 1.308 -0.388 RESID 8 (C): 1.996 0.534 -2.514 -3.472 -1.667 0.777 RESID 9 (F): -1.859 0.261 -4.568 -2.109 -2.278 1.252 RESID 10 (Q): 3.694 0.169 -0.886 -3.937 -2.285 0.258 RESID 11 (L): 7.900 0.434 -3.814 -3.283 -2.667 1.615 RESID 12 (S): 0.743 0.255 -2.587 -3.732 -0.082 0.172 RESID 13 (N): -3.897 -0.553 -2.743 -2.239 -4.476 0.645 RESID 14 (M): -5.754 0.176 -3.432 -4.341 -3.788 0.066 RESID 15 (F): -0.246 -0.134 -3.169 -2.469 -3.053 -0.255 RESID 16 (N): 0.523 -0.256 ----- -3.164 -4.130 0.227 RESID 17 (P): ----- -0.420 -1.403 -2.014 -2.958 ----- RESID 18 (Q): -1.133 -0.309 -1.009 -1.513 -2.440 0.010 RESID 19 (T): -1.630 -0.243 -1.168 -2.697 -2.691 -0.157 RESID 20 (E): -1.331 -0.507 -2.112 -3.291 -3.354 -1.034 RESID 21 (E): -0.787 -0.293 -1.227 -2.520 -2.407 -0.432 RESID 22 (E): 0.380 -0.206 -1.428 -2.526 -2.763 -0.167 RESID 23 (V): -0.343 -0.044 -1.333 -2.323 -2.682 -0.265 RESID 24 (G): -2.520 ----- -1.435 -2.102 ----- 0.474 RESID 25 (W): 0.437 -0.135 -0.814 -1.563 -3.365 ----- RESID 26 (D): 2.353 -1.103 -2.245 -1.583 -5.216 0.789 RESID 27 (T): 3.967 -0.703 -3.563 -2.006 -4.308 -0.781 RESID 28 (E): -2.286 -0.267 -3.352 -1.878 -2.386 -0.787 RESID 29 (I): -3.990 0.027 -3.464 -3.854 -2.586 -1.009 RESID 30 (K): 0.344 -0.556 -3.098 -1.468 -2.186 -0.609 RESID 31 (D): -1.753 -0.132 -2.182 -2.625 -3.917 0.499 RESID 32 (D): 0.396 -0.168 -1.744 -2.792 -3.694 0.417 RESID 33 (V): 3.242 -0.497 -2.150 -0.963 -2.805 0.559 RESID 34 (I): 0.754 -0.593 -3.978 -0.962 -2.064 1.101 RESID 35 (E): -2.957 -0.128 -2.041 -2.914 -2.374 0.140 RESID 36 (E): 0.188 -0.285 -1.530 -2.043 -2.988 -0.676 RESID 37 (C): 0.100 -0.273 -0.205 2.847 -3.760 1.254 RESID 38 (N): 0.944 -0.023 -3.152 -3.264 -3.503 0.358 RESID 39 (K): 0.839 -0.179 -3.004 -3.031 -2.659 -0.312 RESID 40 (H): 2.236 0.042 -3.584 -3.422 -2.654 -0.256 RESID 41 (G): -0.607 ----- -2.932 -2.493 ----- 0.060 RESID 42 (G): -1.720 ----- -3.235 -3.205 ----- 0.113 RESID 43 (V): -4.258 -0.049 -4.799 -1.607 -3.543 0.533 RESID 44 (I): -4.141 0.006 -2.807 -3.061 -2.474 0.325 RESID 45 (H): 4.516 -0.424 -4.564 -0.547 -2.759 0.054 RESID 46 (I): -0.957 0.270 -3.102 -4.151 -2.004 -0.906 RESID 47 (Y): -2.282 -0.481 -3.255 -1.490 -0.889 -0.009 RESID 48 (V): 2.783 -0.013 -3.796 -3.870 -2.990 -0.065 RESID 49 (D): -1.027 0.375 -1.098 -2.450 -4.540 0.167 RESID 50 (K): 4.589 -0.014 -4.460 -1.380 -3.126 -0.441 RESID 51 (N): -2.375 0.274 -3.109 -3.470 -1.678 0.061 RESID 52 (S): 0.747 0.039 -1.517 -4.114 -2.456 0.262 RESID 53 (A): 5.546 -0.445 -1.562 -0.994 -4.457 -0.109 RESID 54 (Q): -5.329 -0.124 -1.939 -1.938 -4.127 0.213 RESID 55 (G): 1.828 ----- ----- 0.604 ----- -1.028 RESID 56 (N): -3.302 0.692 -2.682 -3.803 -1.497 -0.182 RESID 57 (V): 4.403 0.055 -3.594 -1.740 -2.067 0.543 RESID 58 (Y): 8.321 -0.092 -3.917 -2.023 -4.203 0.535 RESID 59 (V): 2.785 -0.299 -2.580 -1.298 -3.059 0.052 RESID 60 (K): -4.217 -0.022 -1.600 -2.546 -0.963 0.337 RESID 61 (C): -0.084 -0.167 ----- 0.211 -1.642 0.204 RESID 62 (P): ----- -0.205 -4.475 -2.628 -2.473 ----- RESID 63 (S): -5.025 -0.046 -3.289 -3.833 -3.046 -0.705 RESID 64 (I): -0.089 -0.335 -3.389 -2.161 -2.373 -0.098 RESID 65 (A): -1.919 -0.020 -1.241 -2.359 -2.269 -0.172 RESID 66 (A): -1.301 0.195 -3.127 -2.616 -2.397 0.421 RESID 67 (A): -0.386 0.590 -3.528 -1.572 -1.165 -0.067 RESID 68 (I): -1.834 0.557 -1.786 -3.921 -1.115 0.083 RESID 69 (A): -1.301 0.013 -1.893 -2.967 -2.058 0.033 RESID 70 (A): -0.549 -0.194 -3.052 -1.637 -1.050 0.256 RESID 71 (V): 1.781 -0.528 -2.580 -1.864 -2.845 0.958 RESID 72 (N): -1.827 -0.115 -1.959 -3.073 -2.964 -0.040 RESID 73 (A): -1.538 -0.023 -2.658 -3.207 -1.514 -0.441 RESID 74 (L): 1.296 -0.082 -4.005 -3.476 -0.825 0.001 RESID 75 (H): -1.343 -0.476 -1.046 -1.117 -0.511 0.328 RESID 76 (G): 1.935 ----- ----- -2.345 ----- -0.236 RESID 77 (R): -0.173 -0.129 -1.436 -3.542 -2.459 -0.447 RESID 78 (W): 1.783 -0.120 -2.193 -2.372 -3.220 -0.053 RESID 79 (F): 1.643 0.160 -4.981 -3.812 -1.143 0.491 RESID 80 (A): 6.691 -0.425 -2.271 -2.538 -2.368 0.844 RESID 81 (G): -5.520 ----- -2.501 -2.302 ----- -0.141 RESID 82 (K): 2.561 -0.196 -3.356 -2.115 -2.073 0.077 RESID 83 (M): -3.148 -0.236 -1.533 -2.635 -2.030 -0.551 RESID 84 (I): -0.175 0.287 -1.705 -2.070 -0.983 0.198 RESID 85 (T): -2.243 0.584 ----- -3.260 -2.604 -0.535 RESID 86 (A): 4.362 0.008 -2.085 -2.616 -0.387 2.188 RESID 87 (A): 2.374 -0.375 -1.133 -3.542 -1.967 -0.201 RESID 88 (Y): -0.095 -0.128 -2.942 -0.515 -3.254 -0.390 RESID 89 (V): 6.777 -0.047 ----- -2.398 0.277 0.044 RESID 90 (P): ----- -0.172 ----- -2.227 -0.824 ----- RESID 91 (L): -0.979 -0.035 ----- -3.131 -2.503 0.452 RESID 92 (P): ----- -0.097 -1.443 -2.670 -3.119 ----- RESID 93 (T): -3.941 -0.402 -3.627 -3.861 -2.899 -1.223 RESID 94 (Y): 1.556 -0.826 -2.889 -2.135 -1.008 -0.136 RESID 95 (H): -2.691 -0.308 -3.812 -5.130 -2.719 -0.448 RESID 96 (N): -0.347 -0.261 -1.758 -2.659 -2.050 -0.413 RESID 97 (L): 1.175 -0.591 ----- -2.728 -2.969 -0.539 RESID 98 (F): -2.349 -0.264 ----- -0.781 -3.645 -0.649 RESID 99 (P): ----- 0.008 -1.799 -2.040 -3.150 ----- RESID 100 (D): -0.434 -0.229 -3.174 -3.757 -4.174 0.217 RESID 101 (S): -0.571 -0.412 -2.087 -2.965 -1.411 0.140 RESID 102 (M): 5.212 -1.325 -2.061 -0.284 -1.295 -0.164 RESID 103 (T): -6.642 -0.153 -3.204 -4.071 -4.203 -0.527 RESID 104 (A): 0.133 -0.020 -2.772 -2.534 -2.908 -0.700 RESID 105 (T): -5.989 -0.088 -1.900 -2.353 -0.219 0.219 RESID 106 (Q): 3.478 -0.249 -1.135 -1.638 -3.100 0.060 RESID 107 (L): 0.062 -0.295 -3.269 -1.974 -4.896 -0.196 RESID 108 (L): -1.171 -0.321 -2.201 -2.780 -3.489 -0.141 RESID 109 (V): 2.070 -0.087 ----- -3.073 -1.354 0.055 RESID 110 (P): ----- -0.254 -1.901 -3.234 -3.042 ----- RESID 111 (S): 3.371 -0.381 -1.803 -0.969 -4.265 0.779 RESID 112 (R): -0.066 -0.173 -1.234 -3.322 -3.413 -0.740 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 104 Average Difference: 0.040 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 105 Average Difference: 0.167 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 2.783 ppm Count: 99 Average Difference: 2.563 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 2.717 ppm Count: 111 Average Difference: 2.475 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 2.769 ppm Count: 105 Average Difference: 2.509 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 103 Average Difference: -0.012 +/- 0.574 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.719 125.719 127.448 -1.729 RESID 2 (Q): HA 4.571 4.571 4.650 -0.079 RESID 2 (Q): CA 50.502 50.502 54.924 -4.422 RESID 2 (Q): CB 26.254 26.254 30.614 -4.360 RESID 2 (Q): H 8.471 8.471 8.501 -0.030 RESID 3 (P): HA 4.311 4.311 4.480 -0.169 RESID 3 (P): C 173.634 173.634 175.771 -2.137 RESID 3 (P): CA 60.349 60.349 62.774 -2.425 RESID 3 (P): CB 29.678 29.678 30.477 -0.799 RESID 4 (L): N 122.253 122.253 124.439 -2.186 RESID 4 (L): HA 4.133 4.133 4.483 -0.350 RESID 4 (L): C 172.946 172.946 175.799 -2.853 RESID 4 (L): CA 51.900 51.900 54.501 -2.601 RESID 4 (L): CB 39.711 39.711 43.051 -3.340 RESID 4 (L): H 7.912 7.912 7.535 0.377 RESID 5 (A): N 122.619 122.619 128.583 -5.964 RESID 5 (A): HA 2.385 2.385 4.408 -2.023 RESID 5 (A): C 174.164 174.164 176.852 -2.688 RESID 5 (A): CA 49.205 49.205 52.665 -3.460 RESID 5 (A): CB 17.058 17.058 18.502 -1.444 RESID 5 (A): H 7.415 7.415 8.596 -1.181 RESID 6 (T): N 112.768 112.768 115.156 -2.388 RESID 6 (T): HA 4.393 4.393 4.638 -0.245 RESID 6 (T): C 168.908 168.908 175.470 -6.562 RESID 6 (T): CA 56.371 56.371 60.019 -3.648 RESID 6 (T): CB 68.874 68.874 71.623 -2.749 RESID 6 (T): H 6.601 6.601 7.928 -1.327 RESID 7 (Q): N 111.707 111.707 117.296 -5.589 RESID 7 (Q): HA 4.344 4.344 4.384 -0.040 RESID 7 (Q): C 171.068 171.068 174.874 -3.806 RESID 7 (Q): CA 53.795 53.795 56.404 -2.609 RESID 7 (Q): CB 28.252 28.252 27.810 0.442 RESID 7 (Q): H 8.547 8.547 8.651 -0.104 RESID 8 (C): N 118.669 118.669 117.631 1.038 RESID 8 (C): HA 5.389 5.389 5.039 0.350 RESID 8 (C): C 171.026 171.026 173.867 -2.841 RESID 8 (C): CA 53.652 53.652 58.556 -4.904 RESID 8 (C): CB 29.416 29.416 31.538 -2.122 RESID 8 (C): H 8.558 8.558 7.504 1.054 RESID 9 (F): N 117.117 117.117 117.876 -0.759 RESID 9 (F): HA 5.369 5.369 5.130 0.239 RESID 9 (F): C 168.313 168.313 172.422 -4.109 RESID 9 (F): CA 53.341 53.341 56.394 -3.053 RESID 9 (F): CB 39.008 39.008 41.432 -2.424 RESID 9 (F): H 9.533 9.533 8.561 0.972 RESID 10 (Q): N 118.344 118.344 116.758 1.586 RESID 10 (Q): HA 5.063 5.063 5.060 0.003 RESID 10 (Q): C 173.280 173.280 174.620 -1.340 RESID 10 (Q): CA 50.242 50.242 54.017 -3.775 RESID 10 (Q): CB 30.263 30.263 32.161 -1.898 RESID 10 (Q): H 9.299 9.299 9.084 0.215 RESID 11 (L): N 128.664 128.664 122.636 6.028 RESID 11 (L): HA 5.474 5.474 5.047 0.427 RESID 11 (L): C 173.987 173.987 177.686 -3.699 RESID 11 (L): CA 50.153 50.153 54.179 -4.026 RESID 11 (L): CB 41.779 41.779 43.608 -1.829 RESID 11 (L): H 9.679 9.679 7.995 1.684 RESID 12 (S): N 115.661 115.661 115.284 0.377 RESID 12 (S): HA 4.877 4.877 4.548 0.329 RESID 12 (S): C 170.086 170.086 172.693 -2.607 RESID 12 (S): CA 54.698 54.698 58.606 -3.908 RESID 12 (S): CB 63.054 63.054 63.407 -0.353 RESID 12 (S): H 8.717 8.717 8.404 0.313 RESID 13 (N): N 114.812 114.812 118.433 -3.621 RESID 13 (N): HA 4.165 4.165 4.755 -0.590 RESID 13 (N): C 171.867 171.867 173.519 -1.652 RESID 13 (N): CA 51.269 51.269 53.693 -2.424 RESID 13 (N): CB 34.988 34.988 38.829 -3.841 RESID 13 (N): H 8.563 8.563 8.371 0.192 RESID 14 (M): N 113.100 113.100 117.567 -4.467 RESID 14 (M): HA 4.258 4.258 4.349 -0.091 RESID 14 (M): C 171.935 171.935 174.519 -2.584 RESID 14 (M): CA 53.020 53.020 56.066 -3.046 RESID 14 (M): CB 29.746 29.746 35.231 -5.485 RESID 14 (M): H 8.261 8.261 7.477 0.784 RESID 15 (F): N 108.769 108.769 112.580 -3.811 RESID 15 (F): HA 4.485 4.485 4.754 -0.269 RESID 15 (F): C 170.024 170.024 172.718 -2.694 RESID 15 (F): CA 53.080 53.080 56.392 -3.312 RESID 15 (F): CB 36.300 36.300 40.661 -4.361 RESID 15 (F): H 6.804 6.804 6.902 -0.098 RESID 16 (N): N 117.922 117.922 118.786 -0.864 RESID 16 (N): HA 4.932 4.932 5.247 -0.315 RESID 16 (N): CA 47.510 47.510 50.329 -2.819 RESID 16 (N): CB 36.512 36.512 39.778 -3.266 RESID 16 (N): H 8.681 8.681 8.282 0.399 RESID 17 (P): HA 4.102 4.102 4.394 -0.292 RESID 17 (P): C 174.773 174.773 176.497 -1.724 RESID 17 (P): CA 61.933 61.933 64.421 -2.488 RESID 17 (P): CB 29.557 29.557 32.247 -2.690 RESID 18 (Q): N 116.462 116.462 116.565 -0.103 RESID 18 (Q): HA 4.146 4.146 4.557 -0.411 RESID 18 (Q): C 174.423 174.423 174.795 -0.372 RESID 18 (Q): CA 54.067 54.067 55.822 -1.755 RESID 18 (Q): CB 26.326 26.326 28.315 -1.989 RESID 18 (Q): H 7.934 7.934 8.206 -0.272 RESID 19 (T): N 112.362 112.362 114.942 -2.580 RESID 19 (T): HA 4.176 4.176 4.326 -0.150 RESID 19 (T): C 171.908 171.908 173.164 -1.256 RESID 19 (T): CA 59.509 59.509 62.412 -2.903 RESID 19 (T): CB 66.360 66.360 69.899 -3.539 RESID 19 (T): H 7.723 7.723 7.845 -0.122 RESID 20 (E): N 120.326 120.326 121.228 -0.902 RESID 20 (E): HA 3.658 3.658 4.222 -0.564 RESID 20 (E): C 173.311 173.311 175.594 -2.283 RESID 20 (E): CA 53.164 53.164 55.571 -2.407 RESID 20 (E): CB 25.837 25.837 28.158 -2.321 RESID 20 (E): H 7.312 7.312 8.183 -0.871 RESID 21 (E): N 120.796 120.796 122.299 -1.503 RESID 21 (E): HA 4.162 4.162 4.400 -0.238 RESID 21 (E): C 173.747 173.747 175.413 -1.666 RESID 21 (E): CA 53.873 53.873 56.207 -2.334 RESID 21 (E): CB 28.445 28.445 30.545 -2.100 RESID 21 (E): H 8.011 8.011 8.518 -0.507 RESID 22 (E): N 121.370 121.370 118.234 3.136 RESID 22 (E): HA 4.393 4.393 4.580 -0.187 RESID 22 (E): C 173.536 173.536 175.777 -2.241 RESID 22 (E): CA 52.982 52.982 55.206 -2.224 RESID 22 (E): CB 28.012 28.012 31.009 -2.998 RESID 22 (E): H 8.039 8.039 7.871 0.168 RESID 23 (V): N 123.340 123.340 125.135 -1.795 RESID 23 (V): HA 3.901 3.901 4.018 -0.117 RESID 23 (V): C 175.077 175.077 176.804 -1.727 RESID 23 (V): CA 61.540 61.540 63.987 -2.447 RESID 23 (V): CB 29.361 29.361 31.738 -2.377 RESID 23 (V): H 8.447 8.447 8.839 -0.392 RESID 24 (G): N 114.476 114.476 116.388 -1.912 RESID 24 (G): C 173.717 173.717 175.159 -1.442 RESID 24 (G): CA 42.667 42.667 44.696 -2.029 RESID 24 (G): H 9.087 9.087 8.922 0.165 RESID 25 (W): N 121.382 121.382 121.060 0.322 RESID 25 (W): HA 4.214 4.214 4.738 -0.524 RESID 25 (W): C 174.056 174.056 175.493 -1.437 RESID 25 (W): CA 56.093 56.093 56.640 -0.547 RESID 25 (W): CB 25.016 25.016 27.819 -2.803 RESID 26 (D): N 118.789 118.789 121.859 -3.070 RESID 26 (D): HA 3.261 3.261 4.331 -1.070 RESID 26 (D): C 174.709 174.709 177.218 -2.509 RESID 26 (D): CA 52.705 52.705 56.418 -3.713 RESID 26 (D): CB 34.503 34.503 41.545 -7.042 RESID 26 (D): H 7.939 7.939 7.854 0.085 RESID 27 (T): N 118.934 118.934 116.644 2.290 RESID 27 (T): HA 3.552 3.552 4.001 -0.449 RESID 27 (T): C 172.390 172.390 176.475 -4.085 RESID 27 (T): CA 63.307 63.307 67.041 -3.734 RESID 27 (T): CB 65.331 65.331 68.592 -3.261 RESID 27 (T): H 7.103 7.103 8.140 -1.037 RESID 28 (E): N 120.484 120.484 120.982 -0.498 RESID 28 (E): HA 3.978 3.978 4.133 -0.155 RESID 28 (E): C 175.447 175.447 178.655 -3.208 RESID 28 (E): CA 56.760 56.760 60.352 -3.592 RESID 28 (E): CB 26.418 26.418 29.213 -2.796 RESID 28 (E): H 7.473 7.473 8.738 -1.265 RESID 29 (I): N 116.961 116.961 120.180 -3.219 RESID 29 (I): HA 3.773 3.773 3.864 -0.091 RESID 29 (I): C 174.605 174.605 177.838 -3.233 RESID 29 (I): CA 61.243 61.243 65.147 -3.904 RESID 29 (I): CB 35.267 35.267 37.672 -2.405 RESID 29 (I): H 7.113 7.113 8.082 -0.969 RESID 30 (K): N 118.457 118.457 120.832 -2.375 RESID 30 (K): HA 3.430 3.430 3.829 -0.399 RESID 30 (K): C 174.886 174.886 178.445 -3.559 RESID 30 (K): CA 57.872 57.872 60.211 -2.339 RESID 30 (K): CB 29.680 29.680 32.054 -2.374 RESID 30 (K): H 7.480 7.480 7.910 -0.430 RESID 31 (D): N 118.630 118.630 119.721 -1.091 RESID 31 (D): HA 4.233 4.233 4.340 -0.107 RESID 31 (D): C 175.558 175.558 178.280 -2.722 RESID 31 (D): CA 55.137 55.137 58.289 -3.152 RESID 31 (D): CB 36.829 36.829 40.787 -3.958 RESID 31 (D): H 8.334 8.334 8.320 0.014 RESID 32 (D): N 120.576 120.576 119.635 0.941 RESID 32 (D): HA 4.277 4.277 4.404 -0.127 RESID 32 (D): C 176.966 176.966 178.685 -1.719 RESID 32 (D): CA 54.829 54.829 57.568 -2.739 RESID 32 (D): CB 37.331 37.331 41.110 -3.779 RESID 32 (D): H 8.189 8.189 8.129 0.060 RESID 33 (V): N 121.083 121.083 119.174 1.909 RESID 33 (V): HA 3.444 3.444 3.804 -0.360 RESID 33 (V): C 175.529 175.529 178.350 -2.821 RESID 33 (V): CA 64.511 64.511 65.916 -1.405 RESID 33 (V): CB 28.920 28.920 31.487 -2.567 RESID 33 (V): H 8.069 8.069 7.692 0.377 RESID 34 (I): N 122.145 122.145 120.454 1.691 RESID 34 (I): HA 3.272 3.272 3.589 -0.317 RESID 34 (I): C 174.723 174.723 177.955 -3.232 RESID 34 (I): CA 63.723 63.723 65.704 -1.981 RESID 34 (I): CB 35.949 35.949 37.179 -1.230 RESID 34 (I): H 8.887 8.887 8.357 0.530 RESID 35 (E): N 117.927 117.927 119.820 -1.893 RESID 35 (E): HA 3.830 3.830 3.901 -0.071 RESID 35 (E): C 176.747 176.747 179.168 -2.421 RESID 35 (E): CA 57.183 57.183 60.405 -3.222 RESID 35 (E): CB 26.969 26.969 29.172 -2.203 RESID 35 (E): H 8.565 8.565 8.183 0.382 RESID 36 (E): N 117.299 117.299 119.452 -2.153 RESID 36 (E): HA 4.012 4.012 4.146 -0.134 RESID 36 (E): C 176.604 176.604 178.928 -2.324 RESID 36 (E): CA 56.357 56.357 59.071 -2.714 RESID 36 (E): CB 26.612 26.612 29.194 -2.582 RESID 36 (E): H 7.523 7.523 7.910 -0.387 RESID 37 (C): N 116.308 116.308 117.789 -1.481 RESID 37 (C): HA 4.141 4.141 4.197 -0.056 RESID 37 (C): C 175.888 175.888 176.718 -0.830 RESID 37 (C): CA 61.915 61.915 64.570 -2.655 RESID 37 (C): CB 24.513 24.513 27.154 -2.641 RESID 37 (C): H 8.754 8.754 8.147 0.607 RESID 38 (N): N 121.598 121.598 118.789 2.809 RESID 38 (N): HA 4.452 4.452 4.444 0.008 RESID 38 (N): C 174.340 174.340 177.644 -3.304 RESID 38 (N): CA 52.249 52.249 56.122 -3.873 RESID 38 (N): CB 34.488 34.488 38.020 -3.533 RESID 38 (N): H 8.800 8.800 8.738 0.062 RESID 39 (K): N 119.297 119.297 119.733 -0.436 RESID 39 (K): HA 4.002 4.002 4.010 -0.008 RESID 39 (K): C 174.388 174.388 178.527 -4.139 RESID 39 (K): CA 55.239 55.239 58.822 -3.583 RESID 39 (K): CB 29.477 29.477 32.368 -2.892 RESID 39 (K): H 7.427 7.427 7.742 -0.315 RESID 40 (H): N 114.421 114.421 114.553 -0.132 RESID 40 (H): HA 4.896 4.896 4.589 0.307 RESID 40 (H): C 171.895 171.895 176.085 -4.190 RESID 40 (H): CA 51.758 51.758 57.672 -5.914 RESID 40 (H): CB 28.775 28.775 31.019 -2.244 RESID 40 (H): H 7.453 7.453 8.173 -0.720 RESID 41 (G): N 106.587 106.587 105.312 1.275 RESID 41 (G): C 171.376 171.376 173.843 -2.467 RESID 41 (G): CA 42.388 42.388 44.803 -2.415 RESID 41 (G): H 7.599 7.599 7.609 -0.010 RESID 42 (G): N 107.066 107.066 108.504 -1.438 RESID 42 (G): C 169.120 169.120 171.875 -2.755 RESID 42 (G): CA 41.518 41.518 45.225 -3.708 RESID 42 (G): H 7.942 7.942 8.405 -0.463 RESID 43 (V): N 114.640 114.640 118.595 -3.955 RESID 43 (V): HA 4.527 4.527 4.475 0.052 RESID 43 (V): C 169.861 169.861 175.225 -5.364 RESID 43 (V): CA 58.404 58.404 61.977 -3.573 RESID 43 (V): CB 31.692 31.692 34.930 -3.238 RESID 43 (V): H 8.679 8.679 8.392 0.287 RESID 44 (I): N 115.792 115.792 120.987 -5.195 RESID 44 (I): HA 4.918 4.918 4.867 0.051 RESID 44 (I): C 172.246 172.246 175.284 -3.038 RESID 44 (I): CA 57.770 57.770 61.041 -3.272 RESID 44 (I): CB 37.197 37.197 38.614 -1.417 RESID 44 (I): H 8.587 8.587 8.319 0.268 RESID 45 (H): N 122.684 122.684 117.913 4.771 RESID 45 (H): HA 4.426 4.426 4.710 -0.284 RESID 45 (H): C 168.452 168.452 172.864 -4.412 RESID 45 (H): CA 55.548 55.548 55.746 -0.198 RESID 45 (H): CB 31.632 31.632 34.328 -2.696 RESID 45 (H): H 7.791 7.791 7.773 0.018 RESID 46 (I): N 123.917 123.917 124.984 -1.067 RESID 46 (I): HA 5.120 5.120 4.817 0.303 RESID 46 (I): C 170.171 170.171 173.405 -3.234 RESID 46 (I): CA 56.063 56.063 60.075 -4.013 RESID 46 (I): CB 39.753 39.753 42.249 -2.496 RESID 46 (I): H 7.391 7.391 8.231 -0.840 RESID 47 (Y): N 125.750 125.750 128.191 -2.441 RESID 47 (Y): HA 4.370 4.370 4.696 -0.326 RESID 47 (Y): C 171.029 171.029 173.415 -2.386 RESID 47 (Y): CA 54.800 54.800 57.108 -2.308 RESID 47 (Y): CB 39.851 39.851 40.215 -0.364 RESID 47 (Y): H 9.055 9.055 9.181 -0.126 RESID 48 (V): N 129.720 129.720 129.119 0.601 RESID 48 (V): HA 3.869 3.869 3.785 0.084 RESID 48 (V): C 170.949 170.949 174.393 -3.444 RESID 48 (V): CA 59.328 59.328 62.914 -3.586 RESID 48 (V): CB 29.022 29.022 31.427 -2.405 RESID 48 (V): H 8.290 8.290 8.674 -0.384 RESID 49 (D): N 125.287 125.287 129.020 -3.733 RESID 49 (D): HA 4.703 4.703 4.432 0.271 RESID 49 (D): C 173.851 173.851 176.243 -2.392 RESID 49 (D): CA 50.349 50.349 52.146 -1.797 RESID 49 (D): CB 38.139 38.139 40.666 -2.527 RESID 49 (D): H 8.274 8.274 8.237 0.037 RESID 50 (K): N 125.099 125.099 125.486 -0.387 RESID 50 (K): HA 4.096 4.096 3.871 0.225 RESID 50 (K): C 173.120 173.120 177.564 -4.444 RESID 50 (K): CA 56.284 56.284 59.256 -2.972 RESID 50 (K): CB 29.763 29.763 32.117 -2.354 RESID 50 (K): H 8.090 8.090 7.751 0.339 RESID 51 (N): N 114.422 114.422 114.590 -0.168 RESID 51 (N): HA 4.931 4.931 4.832 0.099 RESID 51 (N): C 172.685 172.685 175.865 -3.180 RESID 51 (N): CA 50.744 50.744 53.821 -3.077 RESID 51 (N): CB 37.036 37.036 39.202 -2.166 RESID 51 (N): H 8.272 8.272 8.280 -0.008 RESID 52 (S): N 115.013 115.013 115.463 -0.450 RESID 52 (S): HA 4.410 4.410 4.456 -0.046 RESID 52 (S): C 172.628 172.628 174.149 -1.521 RESID 52 (S): CA 55.035 55.035 59.114 -4.079 RESID 52 (S): CB 61.604 61.604 64.697 -3.093 RESID 52 (S): H 7.920 7.920 7.961 -0.041 RESID 53 (A): N 129.163 129.163 122.269 6.894 RESID 53 (A): HA 4.088 4.088 4.530 -0.442 RESID 53 (A): C 175.951 175.951 177.672 -1.721 RESID 53 (A): CA 51.409 51.409 52.892 -1.483 RESID 53 (A): CB 15.878 15.878 20.190 -4.312 RESID 53 (A): H 8.837 8.837 8.631 0.206 RESID 54 (Q): N 113.081 113.081 116.654 -3.573 RESID 54 (Q): HA 4.202 4.202 4.405 -0.203 RESID 54 (Q): C 173.388 173.388 174.922 -1.534 RESID 54 (Q): CA 52.993 52.993 54.685 -1.692 RESID 54 (Q): CB 26.360 26.360 30.778 -4.418 RESID 54 (Q): H 7.836 7.836 7.865 -0.029 RESID 55 (G): N 108.967 108.967 108.223 0.744 RESID 55 (G): CA 45.087 45.087 44.399 0.688 RESID 55 (G): H 7.191 7.191 7.801 -0.610 RESID 56 (N): N 114.505 114.505 118.988 -4.483 RESID 56 (N): HA 5.520 5.520 5.352 0.168 RESID 56 (N): C 172.166 172.166 174.233 -2.067 RESID 56 (N): CA 50.462 50.462 52.799 -2.337 RESID 56 (N): CB 38.400 38.400 41.434 -3.034 RESID 56 (N): H 7.614 7.614 7.980 -0.366 RESID 57 (V): N 119.859 119.859 121.073 -1.214 RESID 57 (V): HA 4.692 4.692 4.765 -0.073 RESID 57 (V): C 170.667 170.667 173.627 -2.960 RESID 57 (V): CA 58.163 58.163 59.460 -1.297 RESID 57 (V): CB 33.663 33.663 35.542 -1.879 RESID 57 (V): H 8.354 8.354 7.763 0.591 RESID 58 (Y): N 128.478 128.478 122.728 5.750 RESID 58 (Y): HA 4.937 4.937 4.786 0.151 RESID 58 (Y): C 170.605 170.605 174.570 -3.965 RESID 58 (Y): CA 55.354 55.354 57.388 -2.034 RESID 58 (Y): CB 37.775 37.775 41.122 -3.347 RESID 58 (Y): H 9.275 9.275 8.738 0.537 RESID 59 (V): N 123.117 123.117 120.563 2.554 RESID 59 (V): HA 4.462 4.462 4.818 -0.356 RESID 59 (V): C 170.875 170.875 174.236 -3.361 RESID 59 (V): CA 58.527 58.527 60.110 -1.583 RESID 59 (V): CB 32.611 32.611 36.141 -3.530 RESID 59 (V): H 8.860 8.860 8.602 0.258 RESID 60 (K): N 123.266 123.266 122.778 0.488 RESID 60 (K): HA 4.745 4.745 4.857 -0.112 RESID 60 (K): C 173.399 173.399 174.505 -1.106 RESID 60 (K): CA 52.207 52.207 54.435 -2.228 RESID 60 (K): CB 34.244 34.244 36.679 -2.435 RESID 60 (K): H 8.668 8.668 8.411 0.257 RESID 61 (C): N 125.267 125.267 122.353 2.914 RESID 61 (C): HA 4.740 4.740 4.948 -0.208 RESID 61 (C): CA 56.393 56.393 55.838 0.555 RESID 61 (C): CB 27.416 27.416 28.848 -1.432 RESID 61 (C): H 9.207 9.207 8.394 0.813 RESID 62 (P): HA 4.266 4.266 4.418 -0.152 RESID 62 (P): C 171.443 171.443 175.838 -4.395 RESID 62 (P): CA 61.167 61.167 64.192 -3.025 RESID 62 (P): CB 29.450 29.450 32.359 -2.909 RESID 63 (S): N 108.558 108.558 112.583 -4.025 RESID 63 (S): HA 4.606 4.606 4.691 -0.085 RESID 63 (S): C 171.147 171.147 174.622 -3.475 RESID 63 (S): CA 53.259 53.259 56.540 -3.281 RESID 63 (S): CB 63.378 63.378 66.563 -3.185 RESID 63 (S): H 6.990 6.990 7.661 -0.671 RESID 64 (I): N 122.885 122.885 126.049 -3.164 RESID 64 (I): HA 3.462 3.462 3.850 -0.388 RESID 64 (I): C 174.204 174.204 177.619 -3.415 RESID 64 (I): CA 62.955 62.955 65.287 -2.332 RESID 64 (I): CB 35.297 35.297 37.812 -2.515 RESID 64 (I): H 8.786 8.786 8.938 -0.152 RESID 65 (A): N 120.653 120.653 122.747 -2.094 RESID 65 (A): HA 3.890 3.890 3.905 -0.015 RESID 65 (A): C 177.926 177.926 179.143 -1.217 RESID 65 (A): CA 52.772 52.772 55.297 -2.525 RESID 65 (A): CB 15.552 15.552 17.778 -2.226 RESID 65 (A): H 8.287 8.287 8.520 -0.233 RESID 66 (A): N 119.802 119.802 121.274 -1.472 RESID 66 (A): HA 4.344 4.344 4.079 0.265 RESID 66 (A): C 176.063 176.063 179.333 -3.270 RESID 66 (A): CA 52.108 52.108 54.566 -2.458 RESID 66 (A): CB 16.106 16.106 18.367 -2.261 RESID 66 (A): H 7.952 7.952 7.422 0.530 RESID 67 (A): N 121.626 121.626 122.669 -1.043 RESID 67 (A): HA 4.398 4.398 4.018 0.380 RESID 67 (A): C 175.824 175.824 179.374 -3.550 RESID 67 (A): CA 53.135 53.135 54.834 -1.699 RESID 67 (A): CB 17.020 17.020 18.303 -1.283 RESID 67 (A): H 7.332 7.332 7.819 -0.487 RESID 68 (I): N 117.793 117.793 119.867 -2.074 RESID 68 (I): HA 4.185 4.185 3.660 0.525 RESID 68 (I): C 176.163 176.163 178.265 -2.102 RESID 68 (I): CA 61.323 61.323 65.338 -4.015 RESID 68 (I): CB 36.657 36.657 37.880 -1.223 RESID 68 (I): H 8.655 8.655 8.503 0.152 RESID 69 (A): N 119.051 119.051 120.685 -1.634 RESID 69 (A): HA 3.836 3.836 3.792 0.044 RESID 69 (A): C 177.325 177.325 179.113 -1.788 RESID 69 (A): CA 51.781 51.781 54.872 -3.091 RESID 69 (A): CB 15.767 15.767 17.802 -2.035 RESID 69 (A): H 7.377 7.377 7.929 -0.552 RESID 70 (A): N 121.378 121.378 122.258 -0.880 RESID 70 (A): HA 3.544 3.544 3.909 -0.365 RESID 70 (A): C 176.012 176.012 179.207 -3.195 RESID 70 (A): CA 52.966 52.966 54.729 -1.763 RESID 70 (A): CB 16.740 16.740 18.347 -1.607 RESID 70 (A): H 7.798 7.798 8.042 -0.244 RESID 71 (V): N 119.944 119.944 117.728 2.216 RESID 71 (V): HA 2.524 2.524 3.091 -0.567 RESID 71 (V): C 175.408 175.408 177.958 -2.550 RESID 71 (V): CA 64.993 64.993 66.477 -1.484 RESID 71 (V): CB 28.184 28.184 30.434 -2.250 RESID 71 (V): H 8.662 8.662 8.105 0.557 RESID 72 (N): N 114.981 114.981 117.597 -2.616 RESID 72 (N): HA 4.244 4.244 4.380 -0.136 RESID 72 (N): C 174.490 174.490 176.282 -1.792 RESID 72 (N): CA 52.776 52.776 56.165 -3.389 RESID 72 (N): CB 35.394 35.394 38.627 -3.233 RESID 72 (N): H 8.061 8.061 8.181 -0.120 RESID 73 (A): N 120.308 120.308 121.308 -1.000 RESID 73 (A): HA 4.162 4.162 4.219 -0.057 RESID 73 (A): C 176.245 176.245 178.917 -2.672 RESID 73 (A): CA 51.058 51.058 54.137 -3.079 RESID 73 (A): CB 17.457 17.457 19.024 -1.567 RESID 73 (A): H 7.230 7.230 7.663 -0.433 RESID 74 (L): N 118.156 118.156 117.548 0.608 RESID 74 (L): HA 4.021 4.021 4.307 -0.286 RESID 74 (L): C 173.863 173.863 177.595 -3.732 RESID 74 (L): CA 53.853 53.853 56.651 -2.798 RESID 74 (L): CB 41.552 41.552 42.580 -1.028 RESID 74 (L): H 7.856 7.856 7.956 -0.100 RESID 75 (H): N 117.126 117.126 117.626 -0.500 RESID 75 (H): HA 3.830 3.830 4.089 -0.259 RESID 75 (H): C 174.851 174.851 176.189 -1.338 RESID 75 (H): CA 56.621 56.621 58.400 -1.779 RESID 75 (H): CB 28.299 28.299 29.968 -1.669 RESID 75 (H): H 8.434 8.434 7.935 0.499 RESID 76 (G): N 116.761 116.761 115.908 0.853 RESID 76 (G): CA 42.221 42.221 44.946 -2.725 RESID 76 (G): H 8.418 8.418 8.623 -0.205 RESID 77 (R): N 120.430 120.430 119.457 0.973 RESID 77 (R): HA 4.248 4.248 4.430 -0.182 RESID 77 (R): C 173.536 173.536 175.163 -1.627 RESID 77 (R): CA 53.029 53.029 55.487 -2.458 RESID 77 (R): CB 29.058 29.058 31.544 -2.486 RESID 77 (R): H 7.385 7.385 7.680 -0.295 RESID 78 (W): N 122.989 122.989 120.287 2.702 RESID 78 (W): HA 4.941 4.941 5.040 -0.099 RESID 78 (W): C 173.888 173.888 176.282 -2.394 RESID 78 (W): CA 54.234 54.234 56.972 -2.738 RESID 78 (W): CB 26.923 26.923 30.946 -4.023 RESID 78 (W): H 8.463 8.463 8.534 -0.071 RESID 79 (F): N 126.899 126.899 120.921 5.978 RESID 79 (F): HA 4.637 4.637 4.927 -0.290 RESID 79 (F): C 171.696 171.696 176.365 -4.669 RESID 79 (F): CA 54.624 54.624 56.840 -2.216 RESID 79 (F): CB 39.577 39.577 41.597 -2.020 RESID 79 (F): H 9.500 9.500 9.186 0.314 RESID 80 (A): N 130.285 130.285 124.699 5.586 RESID 80 (A): HA 3.705 3.705 4.342 -0.637 RESID 80 (A): C 174.560 174.560 177.582 -3.022 RESID 80 (A): CA 49.993 49.993 52.532 -2.539 RESID 80 (A): CB 14.479 14.479 16.784 -2.305 RESID 80 (A): H 8.840 8.840 8.439 0.401 RESID 81 (G): N 102.771 102.771 106.360 -3.589 RESID 81 (G): C 171.087 171.087 173.295 -2.208 RESID 81 (G): CA 42.891 42.891 45.002 -2.111 RESID 81 (G): H 8.268 8.268 8.457 -0.189 RESID 82 (K): N 120.307 120.307 118.406 1.901 RESID 82 (K): HA 4.469 4.469 4.732 -0.263 RESID 82 (K): C 170.688 170.688 174.089 -3.401 RESID 82 (K): CA 52.029 52.029 54.483 -2.454 RESID 82 (K): CB 32.776 32.776 34.816 -2.040 RESID 82 (K): H 7.791 7.791 7.687 0.104 RESID 83 (M): N 121.212 121.212 121.761 -0.549 RESID 83 (M): HA 3.871 3.871 4.286 -0.415 RESID 83 (M): C 173.474 173.474 175.022 -1.548 RESID 83 (M): CA 51.968 51.968 54.461 -2.493 RESID 83 (M): CB 30.275 30.275 33.277 -3.002 RESID 83 (M): H 7.953 7.953 8.457 -0.504 RESID 84 (I): N 128.512 128.512 125.759 2.753 RESID 84 (I): HA 4.230 4.230 4.104 0.126 RESID 84 (I): C 173.459 173.459 175.538 -2.079 RESID 84 (I): CA 58.832 58.832 59.941 -1.109 RESID 84 (I): CB 36.088 36.088 37.502 -1.414 RESID 84 (I): H 8.683 8.683 8.670 0.013 RESID 85 (T): N 115.456 115.456 116.901 -1.445 RESID 85 (T): HA 4.825 4.825 4.232 0.593 RESID 85 (T): CA 56.520 56.520 59.724 -3.204 RESID 85 (T): CB 68.803 68.803 71.271 -2.468 RESID 85 (T): H 7.318 7.318 8.142 -0.824 RESID 86 (A): N 128.004 128.004 124.009 3.995 RESID 86 (A): HA 5.542 5.542 5.396 0.146 RESID 86 (A): C 173.070 173.070 175.090 -2.020 RESID 86 (A): CA 47.491 47.491 50.698 -3.207 RESID 86 (A): CB 22.241 22.241 22.613 -0.372 RESID 86 (A): H 10.712 10.712 8.440 2.272 RESID 87 (A): N 122.902 122.902 123.048 -0.146 RESID 87 (A): HA 4.499 4.499 5.058 -0.559 RESID 87 (A): C 173.781 173.781 175.690 -1.909 RESID 87 (A): CA 47.989 47.989 51.279 -3.290 RESID 87 (A): CB 19.981 19.981 21.904 -1.923 RESID 87 (A): H 8.413 8.413 8.758 -0.345 RESID 88 (Y): N 120.267 120.267 121.198 -0.931 RESID 88 (Y): HA 4.723 4.723 4.936 -0.213 RESID 88 (Y): C 173.615 173.615 176.396 -2.781 RESID 88 (Y): CA 57.556 57.556 58.925 -1.369 RESID 88 (Y): CB 36.474 36.474 39.341 -2.867 RESID 88 (Y): H 8.311 8.311 8.819 -0.508 RESID 89 (V): N 123.298 123.298 121.019 2.279 RESID 89 (V): HA 4.696 4.696 4.670 0.026 RESID 89 (V): CA 55.899 55.899 59.236 -3.337 RESID 89 (V): CB 33.445 33.445 35.488 -2.043 RESID 89 (V): H 8.420 8.420 8.325 0.095 RESID 90 (P): HA 4.450 4.450 4.720 -0.270 RESID 90 (P): CA 60.310 60.310 62.816 -2.506 RESID 90 (P): CB 30.489 30.489 32.908 -2.419 RESID 91 (L): N 126.649 126.649 123.482 3.167 RESID 91 (L): HA 3.975 3.975 4.389 -0.414 RESID 91 (L): CA 56.691 56.691 59.428 -2.737 RESID 91 (L): CB 37.139 37.139 39.499 -2.360 RESID 91 (L): H 8.997 8.997 8.935 0.062 RESID 92 (P): HA 4.211 4.211 4.393 -0.182 RESID 92 (P): C 177.175 177.175 177.695 -0.520 RESID 92 (P): CA 63.104 63.104 64.789 -1.685 RESID 92 (P): CB 27.973 27.973 31.364 -3.392 RESID 93 (T): N 112.839 112.839 114.419 -1.580 RESID 93 (T): HA 3.827 3.827 4.354 -0.527 RESID 93 (T): C 172.669 172.669 176.165 -3.496 RESID 93 (T): CA 63.096 63.096 65.575 -2.479 RESID 93 (T): CB 65.968 65.968 70.004 -4.036 RESID 93 (T): H 6.528 6.528 7.491 -0.963 RESID 94 (Y): N 125.195 125.195 124.476 0.719 RESID 94 (Y): HA 3.515 3.515 4.085 -0.570 RESID 94 (Y): C 174.953 174.953 177.220 -2.267 RESID 94 (Y): CA 60.012 60.012 61.983 -1.971 RESID 94 (Y): CB 37.588 37.588 38.634 -1.046 RESID 94 (Y): H 8.263 8.263 8.885 -0.622 RESID 95 (H): N 114.994 114.994 118.374 -3.380 RESID 95 (H): HA 4.187 4.187 4.342 -0.155 RESID 95 (H): C 173.780 173.780 177.258 -3.478 RESID 95 (H): CA 53.471 53.471 58.642 -5.171 RESID 95 (H): CB 26.528 26.528 29.383 -2.854 RESID 95 (H): H 8.529 8.529 8.586 -0.057 RESID 96 (N): N 116.599 116.599 116.608 -0.009 RESID 96 (N): HA 4.315 4.315 4.093 0.222 RESID 96 (N): C 175.849 175.849 176.662 -0.813 RESID 96 (N): CA 52.814 52.814 54.534 -1.720 RESID 96 (N): CB 36.453 36.453 38.504 -2.051 RESID 96 (N): H 7.343 7.343 7.842 -0.499 RESID 97 (L): N 119.316 119.316 118.197 1.119 RESID 97 (L): HA 3.406 3.406 3.694 -0.288 RESID 97 (L): CA 54.399 54.399 56.853 -2.454 RESID 97 (L): CB 39.614 39.614 41.973 -2.359 RESID 97 (L): H 7.299 7.299 6.997 0.302 RESID 98 (F): N 113.688 113.688 113.860 -0.172 RESID 98 (F): HA 4.696 4.696 4.845 -0.149 RESID 98 (F): CA 54.399 54.399 54.649 -0.250 RESID 98 (F): CB 35.380 35.380 38.805 -3.425 RESID 98 (F): H 7.795 7.795 7.951 -0.156 RESID 99 (P): HA 4.430 4.430 4.504 -0.074 RESID 99 (P): C 176.469 176.469 176.642 -0.173 RESID 99 (P): CA 63.174 63.174 64.208 -1.034 RESID 99 (P): CB 28.822 28.822 31.950 -3.128 RESID 100 (D): N 115.482 115.482 115.046 0.436 RESID 100 (D): HA 4.306 4.306 4.817 -0.511 RESID 100 (D): C 174.886 174.886 177.333 -2.447 RESID 100 (D): CA 53.064 53.064 54.092 -1.028 RESID 100 (D): CB 36.736 36.736 41.324 -4.588 RESID 100 (D): H 8.897 8.897 8.332 0.565 RESID 101 (S): N 114.743 114.743 115.662 -0.919 RESID 101 (S): HA 3.876 3.876 4.222 -0.346 RESID 101 (S): C 173.539 173.539 175.883 -2.344 RESID 101 (S): CA 58.183 58.183 60.921 -2.738 RESID 101 (S): CB 61.403 61.403 62.720 -1.317 RESID 101 (S): H 8.057 8.057 7.764 0.293 RESID 102 (M): N 122.103 122.103 117.381 4.722 RESID 102 (M): HA 3.340 3.340 4.423 -1.083 RESID 102 (M): C 174.488 174.488 177.192 -2.704 RESID 102 (M): CA 56.606 56.606 57.996 -1.390 RESID 102 (M): CB 31.312 31.312 32.322 -1.010 RESID 102 (M): H 7.319 7.319 8.172 -0.854 RESID 103 (T): N 104.780 104.780 111.385 -6.605 RESID 103 (T): HA 4.318 4.318 4.327 -0.009 RESID 103 (T): C 171.121 171.121 174.413 -3.292 RESID 103 (T): CA 57.203 57.203 61.855 -4.652 RESID 103 (T): CB 65.753 65.753 68.926 -3.173 RESID 103 (T): H 7.216 7.216 7.677 -0.461 RESID 104 (A): N 125.795 125.795 124.807 0.988 RESID 104 (A): HA 4.347 4.347 4.248 0.099 RESID 104 (A): C 174.370 174.370 177.101 -2.731 RESID 104 (A): CA 50.244 50.244 52.865 -2.621 RESID 104 (A): CB 16.077 16.077 18.730 -2.652 RESID 104 (A): H 6.605 6.605 7.117 -0.512 RESID 105 (T): N 111.482 111.482 116.483 -5.001 RESID 105 (T): HA 4.390 4.390 4.356 0.034 RESID 105 (T): C 171.563 171.563 174.179 -2.616 RESID 105 (T): CA 58.977 58.977 61.690 -2.713 RESID 105 (T): CB 68.537 68.537 69.220 -0.683 RESID 105 (T): H 8.698 8.698 8.477 0.221 RESID 106 (Q): N 123.003 123.003 121.030 1.973 RESID 106 (Q): HA 4.294 4.294 4.468 -0.174 RESID 106 (Q): C 172.973 172.973 174.996 -2.023 RESID 106 (Q): CA 52.710 52.710 54.748 -2.038 RESID 106 (Q): CB 27.282 27.282 28.920 -1.638 RESID 106 (Q): H 7.944 7.944 7.856 0.088 RESID 107 (L): N 124.765 124.765 126.080 -1.315 RESID 107 (L): HA 4.328 4.328 4.565 -0.237 RESID 107 (L): C 174.110 174.110 177.042 -2.932 RESID 107 (L): CA 52.798 52.798 54.361 -1.563 RESID 107 (L): CB 37.829 37.829 42.598 -4.769 RESID 107 (L): H 8.390 8.390 8.621 -0.231 RESID 108 (L): N 122.332 122.332 123.449 -1.117 RESID 108 (L): HA 4.259 4.259 4.609 -0.350 RESID 108 (L): C 173.870 173.870 175.248 -1.378 RESID 108 (L): CA 52.092 52.092 54.748 -2.656 RESID 108 (L): CB 39.253 39.253 43.098 -3.845 RESID 108 (L): H 8.480 8.480 8.546 -0.066 RESID 109 (V): N 115.421 115.421 114.417 1.004 RESID 109 (V): HA 4.444 4.444 4.568 -0.124 RESID 109 (V): CA 55.640 55.640 58.218 -2.578 RESID 109 (V): CB 31.153 31.153 33.687 -2.534 RESID 109 (V): H 8.007 8.007 8.054 -0.047 RESID 110 (P): HA 4.361 4.361 4.731 -0.370 RESID 110 (P): C 173.778 173.778 176.531 -2.753 RESID 110 (P): CA 59.737 59.737 62.667 -2.930 RESID 110 (P): CB 29.710 29.710 32.591 -2.881 RESID 111 (S): N 120.434 120.434 119.284 1.150 RESID 111 (S): HA 4.139 4.139 4.199 -0.060 RESID 111 (S): C 172.475 172.475 174.819 -2.344 RESID 111 (S): CA 57.674 57.674 59.081 -1.407 RESID 111 (S): CB 60.580 60.580 64.153 -3.573 RESID 111 (S): H 9.945 9.945 9.525 0.420 RESID 112 (R): N 121.013 121.013 121.033 -0.020 RESID 112 (R): HA 4.253 4.253 4.417 -0.164 RESID 112 (R): C 172.216 172.216 173.890 -1.674 RESID 112 (R): CA 53.071 53.071 56.431 -3.360 RESID 112 (R): CB 27.963 27.963 31.087 -3.124 RESID 112 (R): H 7.861 7.861 7.976 -0.115 N HA C CA CB H RESID 3 (P): ----- -0.169 -2.137 -2.425 -0.799 ----- RESID 4 (L): -2.186 -0.350 -2.853 -2.601 -3.340 0.377 RESID 5 (A): -5.964 -2.023 -2.688 -3.460 -1.444 -1.181 RESID 6 (T): -2.388 -0.245 -6.562 -3.648 -2.749 -1.327 RESID 7 (Q): -5.589 -0.040 -3.806 -2.609 0.442 -0.104 RESID 8 (C): 1.038 0.350 -2.841 -4.904 -2.122 1.054 RESID 9 (F): -0.759 0.239 -4.109 -3.053 -2.424 0.972 RESID 10 (Q): 1.586 0.003 -1.340 -3.775 -1.898 0.215 RESID 11 (L): 6.028 0.427 -3.699 -4.026 -1.829 1.684 RESID 12 (S): 0.377 0.329 -2.607 -3.908 -0.353 0.313 RESID 13 (N): -3.621 -0.590 -1.652 -2.424 -3.841 0.192 RESID 14 (M): -4.467 -0.091 -2.584 -3.046 -5.485 0.784 RESID 15 (F): -3.811 -0.269 -2.694 -3.312 -4.361 -0.098 RESID 16 (N): -0.864 -0.315 ----- -2.819 -3.266 0.399 RESID 17 (P): ----- -0.292 -1.724 -2.488 -2.690 ----- RESID 18 (Q): -0.103 -0.411 -0.372 -1.755 -1.989 -0.272 RESID 19 (T): -2.580 -0.150 -1.256 -2.903 -3.539 -0.122 RESID 20 (E): -0.902 -0.564 -2.283 -2.407 -2.321 -0.871 RESID 21 (E): -1.503 -0.238 -1.666 -2.334 -2.100 -0.507 RESID 22 (E): 3.136 -0.187 -2.241 -2.224 -2.998 0.168 RESID 23 (V): -1.795 -0.117 -1.727 -2.447 -2.377 -0.392 RESID 24 (G): -1.912 ----- -1.442 -2.029 ----- 0.165 RESID 25 (W): 0.322 -0.524 -1.437 -0.547 -2.803 ----- RESID 26 (D): -3.070 -1.070 -2.509 -3.713 -7.042 0.085 RESID 27 (T): 2.290 -0.449 -4.085 -3.734 -3.261 -1.037 RESID 28 (E): -0.498 -0.155 -3.208 -3.592 -2.796 -1.265 RESID 29 (I): -3.219 -0.091 -3.233 -3.904 -2.405 -0.969 RESID 30 (K): -2.375 -0.399 -3.559 -2.339 -2.374 -0.430 RESID 31 (D): -1.091 -0.107 -2.722 -3.152 -3.958 0.014 RESID 32 (D): 0.941 -0.127 -1.719 -2.739 -3.779 0.060 RESID 33 (V): 1.909 -0.360 -2.821 -1.405 -2.567 0.377 RESID 34 (I): 1.691 -0.317 -3.232 -1.981 -1.230 0.530 RESID 35 (E): -1.893 -0.071 -2.421 -3.222 -2.203 0.382 RESID 36 (E): -2.153 -0.134 -2.324 -2.714 -2.582 -0.387 RESID 37 (C): -1.481 -0.056 -0.830 -2.655 -2.641 0.607 RESID 38 (N): 2.809 0.008 -3.304 -3.873 -3.533 0.062 RESID 39 (K): -0.436 -0.008 -4.139 -3.583 -2.892 -0.315 RESID 40 (H): -0.132 0.307 -4.190 -5.914 -2.244 -0.720 RESID 41 (G): 1.275 ----- -2.467 -2.415 ----- -0.010 RESID 42 (G): -1.438 ----- -2.755 -3.708 ----- -0.463 RESID 43 (V): -3.955 0.052 -5.364 -3.573 -3.238 0.287 RESID 44 (I): -5.195 0.051 -3.038 -3.272 -1.417 0.268 RESID 45 (H): 4.771 -0.284 -4.412 -0.198 -2.696 0.018 RESID 46 (I): -1.067 0.303 -3.234 -4.013 -2.496 -0.840 RESID 47 (Y): -2.441 -0.326 -2.386 -2.308 -0.364 -0.126 RESID 48 (V): 0.601 0.084 -3.444 -3.586 -2.405 -0.384 RESID 49 (D): -3.733 0.271 -2.392 -1.797 -2.527 0.037 RESID 50 (K): -0.387 0.225 -4.444 -2.972 -2.354 0.339 RESID 51 (N): -0.168 0.099 -3.180 -3.077 -2.166 -0.008 RESID 52 (S): -0.450 -0.046 -1.521 -4.079 -3.093 -0.041 RESID 53 (A): 6.894 -0.442 -1.721 -1.483 -4.312 0.206 RESID 54 (Q): -3.573 -0.203 -1.534 -1.692 -4.418 -0.029 RESID 55 (G): 0.744 ----- ----- 0.688 ----- -0.610 RESID 56 (N): -4.483 0.168 -2.067 -2.337 -3.034 -0.366 RESID 57 (V): -1.214 -0.073 -2.960 -1.297 -1.879 0.591 RESID 58 (Y): 5.750 0.151 -3.965 -2.034 -3.347 0.537 RESID 59 (V): 2.554 -0.356 -3.361 -1.583 -3.530 0.258 RESID 60 (K): 0.488 -0.112 -1.106 -2.228 -2.435 0.257 RESID 61 (C): 2.914 -0.208 ----- 0.555 -1.432 0.813 RESID 62 (P): ----- -0.152 -4.395 -3.025 -2.909 ----- RESID 63 (S): -4.025 -0.085 -3.475 -3.281 -3.185 -0.671 RESID 64 (I): -3.164 -0.388 -3.415 -2.332 -2.515 -0.152 RESID 65 (A): -2.094 -0.015 -1.217 -2.525 -2.226 -0.233 RESID 66 (A): -1.472 0.265 -3.270 -2.458 -2.261 0.530 RESID 67 (A): -1.043 0.380 -3.550 -1.699 -1.283 -0.487 RESID 68 (I): -2.074 0.525 -2.102 -4.015 -1.223 0.152 RESID 69 (A): -1.634 0.044 -1.788 -3.091 -2.035 -0.552 RESID 70 (A): -0.880 -0.365 -3.195 -1.763 -1.607 -0.244 RESID 71 (V): 2.216 -0.567 -2.550 -1.484 -2.250 0.557 RESID 72 (N): -2.616 -0.136 -1.792 -3.389 -3.233 -0.120 RESID 73 (A): -1.000 -0.057 -2.672 -3.079 -1.567 -0.433 RESID 74 (L): 0.608 -0.286 -3.732 -2.798 -1.028 -0.100 RESID 75 (H): -0.500 -0.259 -1.338 -1.779 -1.669 0.499 RESID 76 (G): 0.853 ----- ----- -2.725 ----- -0.205 RESID 77 (R): 0.973 -0.182 -1.627 -2.458 -2.486 -0.295 RESID 78 (W): 2.702 -0.099 -2.394 -2.738 -4.023 -0.071 RESID 79 (F): 5.978 -0.290 -4.669 -2.216 -2.020 0.314 RESID 80 (A): 5.586 -0.637 -3.022 -2.539 -2.305 0.401 RESID 81 (G): -3.589 ----- -2.208 -2.111 ----- -0.189 RESID 82 (K): 1.901 -0.263 -3.401 -2.454 -2.040 0.104 RESID 83 (M): -0.549 -0.415 -1.548 -2.493 -3.002 -0.504 RESID 84 (I): 2.753 0.126 -2.079 -1.109 -1.414 0.013 RESID 85 (T): -1.445 0.593 ----- -3.204 -2.468 -0.824 RESID 86 (A): 3.995 0.146 -2.020 -3.207 -0.372 2.272 RESID 87 (A): -0.146 -0.559 -1.909 -3.290 -1.923 -0.345 RESID 88 (Y): -0.931 -0.213 -2.781 -1.369 -2.867 -0.508 RESID 89 (V): 2.279 0.026 ----- -3.337 -2.043 0.095 RESID 90 (P): ----- -0.270 ----- -2.506 -2.419 ----- RESID 91 (L): 3.167 -0.414 ----- -2.737 -2.360 0.062 RESID 92 (P): ----- -0.182 -0.520 -1.685 -3.392 ----- RESID 93 (T): -1.580 -0.527 -3.496 -2.479 -4.036 -0.963 RESID 94 (Y): 0.719 -0.570 -2.267 -1.971 -1.046 -0.622 RESID 95 (H): -3.380 -0.155 -3.478 -5.171 -2.854 -0.057 RESID 96 (N): -0.009 0.222 -0.813 -1.720 -2.051 -0.499 RESID 97 (L): 1.119 -0.288 ----- -2.454 -2.359 0.302 RESID 98 (F): -0.172 -0.149 ----- -0.250 -3.425 -0.156 RESID 99 (P): ----- -0.074 -0.173 -1.034 -3.128 ----- RESID 100 (D): 0.436 -0.511 -2.447 -1.028 -4.588 0.565 RESID 101 (S): -0.919 -0.346 -2.344 -2.738 -1.317 0.293 RESID 102 (M): 4.722 -1.083 -2.704 -1.390 -1.010 -0.854 RESID 103 (T): -6.605 -0.009 -3.292 -4.652 -3.173 -0.461 RESID 104 (A): 0.988 0.099 -2.731 -2.621 -2.652 -0.512 RESID 105 (T): -5.001 0.034 -2.616 -2.713 -0.683 0.221 RESID 106 (Q): 1.973 -0.174 -2.023 -2.038 -1.638 0.088 RESID 107 (L): -1.315 -0.237 -2.932 -1.563 -4.769 -0.231 RESID 108 (L): -1.117 -0.350 -1.378 -2.656 -3.845 -0.066 RESID 109 (V): 1.004 -0.124 ----- -2.578 -2.534 -0.047 RESID 110 (P): ----- -0.370 -2.753 -2.930 -2.881 ----- RESID 111 (S): 1.150 -0.060 -2.344 -1.407 -3.573 0.420 RESID 112 (R): -0.020 -0.164 -1.674 -3.360 -3.124 -0.115 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 104 Average Difference: 0.372 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 105 Average Difference: 0.167 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 2.831 ppm Count: 99 Average Difference: 2.621 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 2.823 ppm Count: 111 Average Difference: 2.614 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 2.804 ppm Count: 105 Average Difference: 2.572 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 103 Average Difference: 0.044 +/- 0.559 ppm