For BMRB entry 19755: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 120.883 3.069 RESID 2 (E): HA 4.681 4.681 4.881 -0.200 RESID 2 (E): C 174.704 174.704 174.679 0.025 RESID 2 (E): CA 55.866 55.866 55.730 0.136 RESID 2 (E): CB 32.406 32.406 33.262 -0.856 RESID 2 (E): H 8.571 8.571 8.482 0.089 RESID 3 (I): N 121.558 121.558 122.944 -1.386 RESID 3 (I): HA 4.712 4.712 4.726 -0.014 RESID 3 (I): C 174.736 174.736 175.783 -1.047 RESID 3 (I): CA 60.277 60.277 58.727 1.550 RESID 3 (I): CB 40.861 40.861 40.921 -0.060 RESID 3 (I): H 8.565 8.565 8.539 0.026 RESID 4 (E): N 126.319 126.319 125.356 0.963 RESID 4 (E): HA 4.561 4.561 4.677 -0.116 RESID 4 (E): C 174.708 174.708 174.487 0.221 RESID 4 (E): CA 55.228 55.228 54.604 0.624 RESID 4 (E): CB 33.009 33.009 33.769 -0.760 RESID 4 (E): H 9.153 9.153 9.101 0.052 RESID 5 (R): N 127.727 127.727 125.635 2.092 RESID 5 (R): HA 4.560 4.560 4.637 -0.077 RESID 5 (R): C 175.807 175.807 176.165 -0.358 RESID 5 (R): CA 55.123 55.123 54.882 0.242 RESID 5 (R): CB 29.653 29.653 29.948 -0.295 RESID 5 (R): H 9.002 9.002 8.809 0.193 RESID 6 (I): N 129.149 129.149 126.735 2.414 RESID 6 (I): HA 3.904 3.904 3.867 0.037 RESID 6 (I): C 176.468 176.468 176.504 -0.036 RESID 6 (I): CA 62.971 62.971 62.848 0.123 RESID 6 (I): CB 38.162 38.162 37.815 0.347 RESID 6 (I): H 8.030 8.030 8.444 -0.414 RESID 7 (N): N 112.808 112.808 115.777 -2.969 RESID 7 (N): HA 4.559 4.559 4.806 -0.247 RESID 7 (N): C 175.254 175.254 173.849 1.405 RESID 7 (N): CA 52.853 52.853 51.935 0.918 RESID 7 (N): CB 38.275 38.275 39.123 -0.848 RESID 7 (N): H 8.147 8.147 7.808 0.339 RESID 8 (E): N 121.087 121.087 117.607 3.480 RESID 8 (E): HA 4.050 4.050 4.001 0.049 RESID 8 (E): C 176.486 176.486 176.326 0.160 RESID 8 (E): CA 59.802 59.802 58.033 1.769 RESID 8 (E): CB 29.451 29.451 29.454 -0.003 RESID 8 (E): H 8.770 8.770 8.519 0.251 RESID 9 (H): N 113.719 113.719 114.993 -1.274 RESID 9 (H): HA 4.965 4.965 4.772 0.193 RESID 9 (H): CA 55.805 55.805 56.475 -0.670 RESID 9 (H): CB 32.984 32.984 32.294 0.690 RESID 9 (H): H 7.921 7.921 8.447 -0.526 RESID 10 (T): N 116.218 116.218 118.817 -2.599 RESID 10 (T): HA 5.736 5.736 4.979 0.757 RESID 10 (T): C 173.396 173.396 174.083 -0.687 RESID 10 (T): CA 62.820 62.820 63.853 -1.033 RESID 10 (T): CB 71.465 71.465 69.327 2.138 RESID 10 (T): H 7.349 7.349 8.835 -1.486 RESID 11 (V): N 124.880 124.880 121.110 3.770 RESID 11 (V): HA 4.857 4.857 4.750 0.107 RESID 11 (V): C 172.156 172.156 173.704 -1.548 RESID 11 (V): CA 59.876 59.876 59.389 0.487 RESID 11 (V): CB 35.986 35.986 35.303 0.683 RESID 11 (V): H 9.043 9.043 9.034 0.009 RESID 12 (K): N 124.164 124.164 118.511 5.653 RESID 12 (K): HA 5.584 5.584 5.444 0.140 RESID 12 (K): C 173.380 173.380 175.038 -1.658 RESID 12 (K): CA 54.205 54.205 54.691 -0.486 RESID 12 (K): CB 37.457 37.457 36.721 0.736 RESID 12 (K): H 8.884 8.884 8.189 0.695 RESID 13 (F): N 124.228 124.228 114.341 9.887 RESID 13 (F): HA 5.328 5.328 5.321 0.007 RESID 13 (F): C 172.237 172.237 172.781 -0.544 RESID 13 (F): CA 55.986 55.986 56.109 -0.123 RESID 13 (F): CB 41.916 41.916 42.349 -0.433 RESID 13 (F): H 8.989 8.989 8.839 0.150 RESID 14 (Y): N 121.263 121.263 120.954 0.309 RESID 14 (Y): HA 5.387 5.387 5.485 -0.098 RESID 14 (Y): C 174.713 174.713 173.451 1.262 RESID 14 (Y): CA 55.953 55.953 55.958 -0.005 RESID 14 (Y): CB 41.508 41.508 42.655 -1.147 RESID 14 (Y): H 8.670 8.670 9.240 -0.570 RESID 15 (M): N 124.869 124.869 126.955 -2.086 RESID 15 (M): HA 4.417 4.417 4.755 -0.338 RESID 15 (M): C 173.614 173.614 173.939 -0.325 RESID 15 (M): CA 54.305 54.305 53.480 0.825 RESID 15 (M): CB 37.439 37.439 35.192 2.247 RESID 15 (M): H 7.927 7.927 8.727 -0.800 RESID 16 (S): N 120.626 120.626 123.669 -3.043 RESID 16 (S): HA 4.396 4.396 4.317 0.079 RESID 16 (S): C 175.508 175.508 175.406 0.102 RESID 16 (S): CA 57.637 57.637 58.422 -0.785 RESID 16 (S): CB 65.033 65.033 63.917 1.116 RESID 16 (S): H 9.061 9.061 8.661 0.400 RESID 17 (Y): N 119.917 119.917 123.007 -3.090 RESID 17 (Y): HA 4.360 4.360 4.255 0.105 RESID 17 (Y): C 178.684 178.684 178.171 0.513 RESID 17 (Y): CA 61.956 61.956 60.195 1.761 RESID 17 (Y): CB 36.989 36.989 37.575 -0.586 RESID 17 (Y): H 8.411 8.411 8.461 -0.050 RESID 18 (G): N 107.011 107.011 105.692 1.319 RESID 18 (G): C 175.454 175.454 175.909 -0.455 RESID 18 (G): CA 47.446 47.446 46.454 0.992 RESID 18 (G): H 8.534 8.534 8.874 -0.340 RESID 19 (D): N 122.947 122.947 122.200 0.747 RESID 19 (D): HA 4.392 4.392 4.551 -0.159 RESID 19 (D): C 179.020 179.020 178.538 0.482 RESID 19 (D): CA 57.443 57.443 57.505 -0.062 RESID 19 (D): CB 40.914 40.914 41.077 -0.163 RESID 19 (D): H 7.788 7.788 7.949 -0.161 RESID 20 (I): N 119.114 119.114 120.713 -1.599 RESID 20 (I): HA 3.528 3.528 3.805 -0.277 RESID 20 (I): C 177.939 177.939 177.684 0.255 RESID 20 (I): CA 66.310 66.310 64.841 1.469 RESID 20 (I): CB 38.886 38.886 38.126 0.760 RESID 20 (I): H 7.762 7.762 7.353 0.409 RESID 21 (E): N 119.999 119.999 120.468 -0.469 RESID 21 (E): HA 4.582 4.582 4.254 0.328 RESID 21 (E): C 181.888 181.888 179.776 2.112 RESID 21 (E): CA 59.207 59.207 59.480 -0.273 RESID 21 (E): CB 29.414 29.414 29.176 0.238 RESID 21 (E): H 8.113 8.113 8.456 -0.343 RESID 22 (D): N 122.667 122.667 120.937 1.730 RESID 22 (D): HA 4.474 4.474 4.483 -0.009 RESID 22 (D): C 178.184 178.184 177.889 0.295 RESID 22 (D): CA 57.335 57.335 56.613 0.722 RESID 22 (D): CB 40.867 40.867 40.984 -0.117 RESID 22 (D): H 8.699 8.699 8.163 0.536 RESID 23 (R): N 116.862 116.862 117.550 -0.688 RESID 23 (R): HA 4.344 4.344 4.386 -0.042 RESID 23 (R): C 176.101 176.101 176.989 -0.888 RESID 23 (R): CA 56.652 56.652 56.416 0.236 RESID 23 (R): CB 30.797 30.797 30.721 0.076 RESID 23 (R): H 7.380 7.380 7.736 -0.356 RESID 24 (G): N 106.318 106.318 105.961 0.357 RESID 24 (G): C 174.117 174.117 174.542 -0.425 RESID 24 (G): CA 45.493 45.493 45.366 0.127 RESID 24 (G): H 8.004 8.004 7.896 0.108 RESID 25 (F): N 118.274 118.274 120.367 -2.093 RESID 25 (F): HA 4.622 4.622 4.543 0.079 RESID 25 (F): C 174.127 174.127 174.213 -0.086 RESID 25 (F): CA 56.930 56.930 57.341 -0.411 RESID 25 (F): CB 41.871 41.871 39.896 1.975 RESID 25 (F): H 7.550 7.550 7.955 -0.405 RESID 26 (D): N 121.320 121.320 118.100 3.220 RESID 26 (D): HA 4.894 4.894 4.917 -0.023 RESID 26 (D): C 177.370 177.370 177.190 0.180 RESID 26 (D): CA 53.107 53.107 52.347 0.760 RESID 26 (D): CB 44.066 44.066 43.713 0.353 RESID 26 (D): H 8.891 8.891 8.358 0.533 RESID 27 (R): N 124.100 124.100 124.658 -0.558 RESID 27 (R): HA 3.842 3.842 3.880 -0.038 RESID 27 (R): C 176.201 176.201 177.681 -1.480 RESID 27 (R): CA 59.857 59.857 59.121 0.736 RESID 27 (R): CB 29.675 29.675 30.041 -0.366 RESID 27 (R): H 9.033 9.033 8.719 0.314 RESID 28 (E): N 118.451 118.451 118.840 -0.389 RESID 28 (E): HA 4.037 4.037 3.649 0.388 RESID 28 (E): C 178.889 178.889 178.364 0.525 RESID 28 (E): CA 59.255 59.255 58.908 0.347 RESID 28 (E): CB 29.450 29.450 29.434 0.016 RESID 28 (E): H 8.362 8.362 8.008 0.354 RESID 29 (E): N 118.302 118.302 120.112 -1.810 RESID 29 (E): HA 4.085 4.085 4.021 0.064 RESID 29 (E): C 178.137 178.137 179.045 -0.908 RESID 29 (E): CA 58.960 58.960 59.125 -0.165 RESID 29 (E): CB 30.452 30.452 28.971 1.481 RESID 29 (E): H 7.821 7.821 7.785 0.036 RESID 30 (I): N 115.456 115.456 118.875 -3.419 RESID 30 (I): HA 3.627 3.627 3.573 0.054 RESID 30 (I): C 176.229 176.229 177.552 -1.323 RESID 30 (I): CA 62.063 62.063 65.758 -3.695 RESID 30 (I): CB 35.940 35.940 36.625 -0.685 RESID 30 (I): H 7.363 7.363 8.270 -0.907 RESID 31 (W): N 116.714 116.714 117.696 -0.982 RESID 31 (W): HA 4.150 4.150 4.466 -0.316 RESID 31 (W): C 178.092 178.092 178.081 0.011 RESID 31 (W): CA 59.618 59.618 58.355 1.263 RESID 31 (W): CB 29.628 29.628 29.807 -0.179 RESID 31 (W): H 7.410 7.410 6.969 0.441 RESID 32 (Y): N 112.769 112.769 114.513 -1.744 RESID 32 (Y): HA 4.766 4.766 4.657 0.109 RESID 32 (Y): C 175.767 175.767 176.327 -0.560 RESID 32 (Y): CA 58.632 58.632 57.436 1.196 RESID 32 (Y): CB 40.222 40.222 38.504 1.718 RESID 32 (Y): H 7.577 7.577 7.837 -0.260 RESID 33 (N): N 120.521 120.521 118.696 1.825 RESID 33 (N): HA 5.048 5.048 4.988 0.060 RESID 33 (N): C 174.851 174.851 174.814 0.037 RESID 33 (N): CA 52.320 52.320 53.162 -0.842 RESID 33 (N): CB 39.213 39.213 39.914 -0.701 RESID 33 (N): H 8.364 8.364 8.072 0.292 RESID 34 (R): N 126.163 126.163 118.341 7.822 RESID 34 (R): HA 4.185 4.185 4.514 -0.329 RESID 34 (R): C 178.509 178.509 177.594 0.915 RESID 34 (R): CA 58.504 58.504 57.796 0.708 RESID 34 (R): CB 29.493 29.493 31.590 -2.097 RESID 34 (R): H 8.830 8.830 8.503 0.327 RESID 35 (E): N 118.994 118.994 120.198 -1.204 RESID 35 (E): HA 4.160 4.160 4.196 -0.036 RESID 35 (E): C 179.839 179.839 178.131 1.708 RESID 35 (E): CA 60.191 60.191 59.066 1.125 RESID 35 (E): CB 29.433 29.433 28.962 0.471 RESID 35 (E): H 8.380 8.380 8.716 -0.336 RESID 36 (R): N 119.197 119.197 118.100 1.097 RESID 36 (R): HA 4.400 4.400 4.413 -0.013 RESID 36 (R): C 178.217 178.217 176.798 1.419 RESID 36 (R): CA 57.394 57.394 56.779 0.615 RESID 36 (R): CB 29.535 29.535 29.374 0.161 RESID 36 (R): H 7.686 7.686 8.519 -0.833 RESID 37 (S): N 114.607 114.607 114.498 0.109 RESID 37 (S): HA 3.899 3.899 3.862 0.037 RESID 37 (S): C 178.298 178.298 175.350 2.948 RESID 37 (S): CA 62.455 62.455 61.381 1.074 RESID 37 (S): CB 62.542 62.542 62.849 -0.307 RESID 37 (S): H 8.282 8.282 7.438 0.844 RESID 38 (E): N 121.063 121.063 122.316 -1.253 RESID 38 (E): HA 3.756 3.756 3.458 0.298 RESID 38 (E): C 177.182 177.182 178.026 -0.844 RESID 38 (E): CA 60.298 60.298 59.264 1.034 RESID 38 (E): CB 29.274 29.274 29.295 -0.021 RESID 38 (E): H 7.849 7.849 7.850 -0.001 RESID 39 (E): N 119.119 119.119 118.585 0.534 RESID 39 (E): HA 4.229 4.229 4.091 0.138 RESID 39 (E): C 179.781 179.781 178.796 0.985 RESID 39 (E): CA 60.172 60.172 58.569 1.603 RESID 39 (E): CB 30.059 30.059 28.760 1.299 RESID 39 (E): H 7.686 7.686 7.703 -0.017 RESID 40 (L): N 120.164 120.164 119.835 0.329 RESID 40 (L): HA 3.692 3.692 3.752 -0.060 RESID 40 (L): C 177.155 177.155 177.887 -0.732 RESID 40 (L): CA 58.264 58.264 57.997 0.267 RESID 40 (L): CB 40.449 40.449 41.603 -1.154 RESID 40 (L): H 7.739 7.739 7.318 0.421 RESID 41 (F): N 118.207 118.207 116.246 1.961 RESID 41 (F): HA 3.805 3.805 4.277 -0.472 RESID 41 (F): C 176.387 176.387 178.036 -1.649 RESID 41 (F): CA 61.364 61.364 58.920 2.444 RESID 41 (F): CB 38.069 38.069 37.212 0.857 RESID 41 (F): H 7.825 7.825 6.534 1.291 RESID 42 (W): N 117.448 117.448 119.770 -2.322 RESID 42 (W): HA 4.124 4.124 4.202 -0.078 RESID 42 (W): C 179.071 179.071 178.796 0.275 RESID 42 (W): CA 60.079 60.079 60.797 -0.718 RESID 42 (W): CB 29.454 29.454 29.218 0.236 RESID 42 (W): H 8.266 8.266 8.647 -0.381 RESID 43 (E): N 120.573 120.573 117.483 3.090 RESID 43 (E): HA 4.159 4.159 4.047 0.112 RESID 43 (E): C 179.556 179.556 178.544 1.012 RESID 43 (E): CA 60.181 60.181 59.403 0.778 RESID 43 (E): CB 29.502 29.502 29.447 0.055 RESID 43 (E): H 7.918 7.918 7.985 -0.067 RESID 44 (V): N 119.502 119.502 115.182 4.320 RESID 44 (V): HA 3.445 3.445 4.006 -0.561 RESID 44 (V): C 178.356 178.356 177.233 1.123 RESID 44 (V): CA 66.390 66.390 64.090 2.300 RESID 44 (V): CB 31.220 31.220 31.458 -0.238 RESID 44 (V): H 7.947 7.947 7.397 0.550 RESID 45 (M): N 117.691 117.691 119.886 -2.195 RESID 45 (M): HA 4.118 4.118 4.074 0.044 RESID 45 (M): C 179.207 179.207 178.786 0.421 RESID 45 (M): CA 56.677 56.677 58.636 -1.959 RESID 45 (M): CB 31.094 31.094 31.819 -0.725 RESID 45 (M): H 7.998 7.998 8.329 -0.331 RESID 46 (D): N 119.109 119.109 120.464 -1.355 RESID 46 (D): HA 4.541 4.541 4.374 0.167 RESID 46 (D): CA 56.942 56.942 57.649 -0.707 RESID 46 (D): CB 41.428 41.428 40.757 0.671 RESID 46 (D): H 7.773 7.773 8.499 -0.726 RESID 47 (E): N 118.018 118.018 117.656 0.362 RESID 47 (E): HA 4.168 4.168 4.191 -0.023 RESID 47 (E): C 177.957 177.957 177.351 0.606 RESID 47 (E): CA 57.977 57.977 58.277 -0.300 RESID 47 (E): CB 30.403 30.403 29.657 0.747 RESID 47 (E): H 7.608 7.608 8.005 -0.397 RESID 48 (V): N 115.277 115.277 114.554 0.723 RESID 48 (V): HA 4.105 4.105 4.310 -0.205 RESID 48 (V): CA 62.377 62.377 61.797 0.580 RESID 48 (V): CB 33.866 33.866 32.971 0.895 RESID 48 (V): H 7.508 7.508 7.718 -0.210 RESID 49 (H): N 121.222 121.222 122.258 -1.036 RESID 49 (H): HA 4.611 4.611 4.186 0.425 RESID 49 (H): CA 58.000 58.000 60.940 -2.940 RESID 49 (H): CB 29.529 29.529 30.334 -0.805 RESID 49 (H): H 8.099 8.099 7.745 0.354 RESID 50 (E): HA 4.222 4.222 4.174 0.048 RESID 50 (E): CA 57.629 57.629 58.343 -0.714 RESID 50 (E): CB 30.423 30.423 29.296 1.127 RESID 51 (E): N 119.589 119.589 117.887 1.702 RESID 51 (E): HA 4.234 4.234 4.116 0.118 RESID 51 (E): C 176.279 176.279 178.259 -1.980 RESID 51 (E): CA 56.547 56.547 57.456 -0.909 RESID 51 (E): CB 30.581 30.581 30.874 -0.293 RESID 51 (E): H 8.121 8.121 8.271 -0.150 RESID 52 (E): N 122.410 122.410 120.587 1.823 RESID 52 (E): HA 4.310 4.310 3.998 0.312 RESID 52 (E): C 176.127 176.127 178.531 -2.404 RESID 52 (E): CA 56.508 56.508 58.967 -2.459 RESID 52 (E): CB 30.565 30.565 29.063 1.502 RESID 52 (E): H 8.412 8.412 8.086 0.326 RESID 53 (E): N 121.407 121.407 119.020 2.387 RESID 53 (E): HA 4.294 4.294 3.901 0.393 RESID 53 (E): C 176.242 176.242 177.951 -1.709 RESID 53 (E): CA 56.607 56.607 58.470 -1.863 RESID 53 (E): CB 30.439 30.439 28.457 1.982 RESID 53 (E): H 8.361 8.361 7.762 0.599 RESID 54 (F): N 121.128 121.128 118.042 3.086 RESID 54 (F): HA 4.594 4.594 4.556 0.038 RESID 54 (F): C 176.021 176.021 176.219 -0.198 RESID 54 (F): CA 57.554 57.554 57.982 -0.428 RESID 54 (F): CB 40.192 40.192 39.265 0.927 RESID 54 (F): H 8.147 8.147 7.626 0.521 RESID 55 (A): N 126.124 126.124 120.021 6.103 RESID 55 (A): HA 4.421 4.421 4.759 -0.338 RESID 55 (A): C 177.391 177.391 176.958 0.433 RESID 55 (A): CA 52.373 52.373 51.715 0.658 RESID 55 (A): CB 19.512 19.512 21.689 -2.177 RESID 55 (A): H 8.124 8.124 8.075 0.049 RESID 56 (V): N 119.019 119.019 122.702 -3.683 RESID 56 (V): HA 4.133 4.133 4.055 0.078 RESID 56 (V): C 176.128 176.128 174.847 1.281 RESID 56 (V): CA 62.306 62.306 63.010 -0.704 RESID 56 (V): CB 33.274 33.274 29.814 3.460 RESID 56 (V): H 7.958 7.958 7.924 0.034 RESID 57 (E): N 124.588 124.588 126.183 -1.595 RESID 57 (E): HA 4.495 4.495 4.578 -0.083 RESID 57 (E): C 176.082 176.082 175.438 0.644 RESID 57 (E): CA 56.056 56.056 55.877 0.179 RESID 57 (E): CB 31.303 31.303 30.148 1.155 RESID 57 (E): H 8.413 8.413 8.309 0.104 RESID 58 (G): N 110.794 110.794 109.162 1.632 RESID 58 (G): C 170.660 170.660 172.174 -1.514 RESID 58 (G): CA 44.857 44.857 44.632 0.225 RESID 58 (G): H 8.040 8.040 7.936 0.104 RESID 59 (P): HA 4.431 4.431 4.548 -0.117 RESID 59 (P): CA 63.088 63.088 62.372 0.716 RESID 59 (P): CB 32.474 32.474 32.737 -0.263 RESID 60 (L): N 120.609 120.609 119.111 1.498 RESID 60 (L): C 176.392 176.392 176.898 -0.506 RESID 60 (L): CA 53.924 53.924 54.451 -0.527 RESID 60 (L): CB 45.038 45.038 43.118 1.920 RESID 60 (L): H 8.367 8.367 8.189 0.178 RESID 61 (W): N 124.050 124.050 121.173 2.877 RESID 61 (W): HA 4.961 4.961 4.780 0.181 RESID 61 (W): CA 56.133 56.133 56.784 -0.651 RESID 61 (W): CB 30.866 30.866 33.107 -2.241 RESID 61 (W): H 9.101 9.101 8.171 0.930 RESID 62 (I): N 121.315 121.315 121.214 0.101 RESID 62 (I): C 174.576 174.576 174.638 -0.062 RESID 62 (I): CA 60.556 60.556 59.000 1.556 RESID 62 (I): CB 40.639 40.639 40.796 -0.157 RESID 62 (I): H 7.863 7.863 8.434 -0.571 RESID 63 (Q): N 127.300 127.300 124.973 2.327 RESID 63 (Q): HA 4.534 4.534 4.838 -0.304 RESID 63 (Q): C 173.768 173.768 173.391 0.377 RESID 63 (Q): CA 54.409 54.409 54.547 -0.138 RESID 63 (Q): CB 30.309 30.309 33.411 -3.102 RESID 63 (Q): H 8.881 8.881 8.958 -0.077 RESID 64 (V): N 123.414 123.414 120.727 2.687 RESID 64 (V): HA 4.677 4.677 4.895 -0.218 RESID 64 (V): C 174.737 174.737 173.518 1.219 RESID 64 (V): CA 60.965 60.965 59.899 1.066 RESID 64 (V): CB 34.420 34.420 35.028 -0.608 RESID 64 (V): H 8.330 8.330 8.309 0.021 RESID 65 (Q): N 125.152 125.152 123.141 2.011 RESID 65 (Q): HA 4.751 4.751 4.633 0.118 RESID 65 (Q): C 174.043 174.043 173.528 0.515 RESID 65 (Q): CA 54.421 54.421 53.478 0.943 RESID 65 (Q): CB 31.956 31.956 32.754 -0.798 RESID 65 (Q): H 8.938 8.938 8.832 0.106 RESID 66 (A): N 127.534 127.534 123.866 3.668 RESID 66 (A): HA 4.636 4.636 4.709 -0.073 RESID 66 (A): C 176.740 176.740 176.256 0.484 RESID 66 (A): CA 52.801 52.801 51.179 1.622 RESID 66 (A): CB 19.346 19.346 20.258 -0.912 RESID 66 (A): H 8.808 8.808 8.597 0.211 RESID 67 (L): N 124.609 124.609 122.130 2.479 RESID 67 (L): HA 4.785 4.785 4.752 0.033 RESID 67 (L): C 177.190 177.190 178.322 -1.132 RESID 67 (L): CA 53.585 53.585 53.880 -0.295 RESID 67 (L): CB 43.846 43.846 44.383 -0.536 RESID 67 (L): H 8.541 8.541 8.780 -0.239 RESID 68 (D): N 120.713 120.713 120.637 0.076 RESID 68 (D): HA 4.430 4.430 4.484 -0.054 RESID 68 (D): C 177.319 177.319 176.738 0.581 RESID 68 (D): CA 58.090 58.090 56.685 1.405 RESID 68 (D): CB 40.915 40.915 41.135 -0.220 RESID 68 (D): H 8.539 8.539 8.763 -0.224 RESID 69 (K): HA 4.602 4.602 4.358 0.244 RESID 69 (K): C 176.282 176.282 174.272 2.010 RESID 69 (K): CA 55.817 55.817 54.774 1.043 RESID 69 (K): CB 33.563 33.563 32.309 1.254 RESID 70 (G): N 110.325 110.325 105.921 4.404 RESID 70 (G): C 169.572 169.572 171.368 -1.796 RESID 70 (G): CA 45.365 45.365 45.453 -0.088 RESID 70 (G): H 6.977 6.977 7.114 -0.137 RESID 71 (L): N 116.716 116.716 118.737 -2.021 RESID 71 (L): HA 5.016 5.016 5.103 -0.087 RESID 71 (L): C 174.299 174.299 175.169 -0.870 RESID 71 (L): CA 53.057 53.057 54.414 -1.357 RESID 71 (L): CB 45.892 45.892 46.967 -1.075 RESID 71 (L): H 8.032 8.032 8.607 -0.575 RESID 72 (E): N 120.507 120.507 121.924 -1.417 RESID 72 (E): HA 4.966 4.966 5.043 -0.077 RESID 72 (E): C 174.588 174.588 175.475 -0.887 RESID 72 (E): CA 55.034 55.034 55.941 -0.907 RESID 72 (E): CB 33.392 33.392 31.522 1.870 RESID 72 (E): H 8.739 8.739 8.616 0.123 RESID 73 (I): N 127.226 127.226 124.744 2.482 RESID 73 (I): HA 4.526 4.526 4.466 0.060 RESID 73 (I): C 173.786 173.786 174.740 -0.954 RESID 73 (I): CA 60.428 60.428 59.334 1.094 RESID 73 (I): CB 39.105 39.105 38.958 0.147 RESID 73 (I): H 8.755 8.755 8.694 0.061 RESID 74 (I): N 126.107 126.107 127.504 -1.397 RESID 74 (I): HA 4.666 4.666 4.571 0.095 RESID 74 (I): C 175.304 175.304 175.314 -0.010 RESID 74 (I): CA 60.808 60.808 60.547 0.261 RESID 74 (I): CB 40.432 40.432 39.445 0.987 RESID 74 (I): H 8.691 8.691 8.923 -0.232 RESID 75 (V): N 128.967 128.967 124.825 4.142 RESID 75 (V): HA 4.605 4.605 5.187 -0.582 RESID 75 (V): C 174.187 174.187 175.085 -0.898 RESID 75 (V): CA 61.420 61.420 60.672 0.748 RESID 75 (V): CB 33.645 33.645 34.984 -1.339 RESID 75 (V): H 9.178 9.178 9.155 0.023 RESID 76 (T): HA 5.743 5.743 5.075 0.668 RESID 76 (T): CA 59.957 59.957 58.846 1.111 RESID 76 (T): CB 71.833 71.833 71.388 0.445 RESID 77 (K): N 124.204 124.204 119.623 4.581 RESID 77 (K): HA 4.588 4.588 5.261 -0.673 RESID 77 (K): CA 55.751 55.751 55.514 0.236 RESID 77 (K): CB 33.947 33.947 36.902 -2.955 RESID 77 (K): H 8.688 8.688 8.271 0.417 RESID 78 (A): N 125.102 125.102 125.776 -0.674 RESID 78 (A): HA 3.976 3.976 4.007 -0.031 RESID 78 (A): C 176.776 176.776 178.438 -1.662 RESID 78 (A): CA 52.431 52.431 55.094 -2.663 RESID 78 (A): CB 19.542 19.542 18.893 0.648 RESID 78 (A): H 8.137 8.137 9.307 -1.170 RESID 79 (Q): HA 4.085 4.085 3.958 0.127 RESID 79 (Q): CA 55.540 55.540 58.167 -2.627 RESID 79 (Q): CB 29.617 29.617 28.340 1.277 RESID 80 (L): HA 4.295 4.295 3.554 0.741 RESID 80 (L): CA 55.034 55.034 56.693 -1.659 RESID 80 (L): CB 42.320 42.320 42.062 0.258 RESID 81 (S): N 116.580 116.580 110.691 5.889 RESID 81 (S): HA 4.291 4.291 4.566 -0.275 RESID 81 (S): C 174.770 174.770 173.681 1.089 RESID 81 (S): CA 58.674 58.674 57.270 1.404 RESID 81 (S): CB 63.931 63.931 63.642 0.289 RESID 81 (S): H 8.214 8.214 7.643 0.571 RESID 82 (K): N 122.968 122.968 121.944 1.024 RESID 82 (K): HA 4.283 4.283 4.071 0.212 RESID 82 (K): C 176.222 176.222 176.825 -0.603 RESID 82 (K): CA 56.542 56.542 58.544 -2.002 RESID 82 (K): CB 32.941 32.941 32.922 0.020 RESID 82 (K): H 8.255 8.255 7.465 0.790 RESID 83 (D): N 120.305 120.305 118.594 1.711 RESID 83 (D): HA 4.546 4.546 4.565 -0.019 RESID 83 (D): C 176.527 176.527 175.346 1.181 RESID 83 (D): CA 54.864 54.864 54.855 0.009 RESID 83 (D): CB 41.156 41.156 41.270 -0.114 RESID 83 (D): H 8.158 8.158 8.230 -0.072 RESID 84 (L): N 121.499 121.499 126.224 -4.725 RESID 84 (L): HA 4.183 4.183 4.417 -0.234 RESID 84 (L): C 177.585 177.585 177.143 0.442 RESID 84 (L): CA 56.042 56.042 56.923 -0.881 RESID 84 (L): CB 42.379 42.379 42.992 -0.613 RESID 84 (L): H 7.955 7.955 8.358 -0.403 RESID 85 (D): N 119.668 119.668 120.377 -0.709 RESID 85 (D): HA 4.500 4.500 4.386 0.114 RESID 85 (D): C 176.445 176.445 177.529 -1.084 RESID 85 (D): CA 55.143 55.143 56.405 -1.262 RESID 85 (D): CB 41.116 41.116 40.716 0.400 RESID 85 (D): H 8.207 8.207 8.660 -0.453 RESID 86 (K): N 119.760 119.760 117.463 2.297 RESID 86 (K): HA 4.253 4.253 4.199 0.054 RESID 86 (K): C 176.336 176.336 177.374 -1.038 RESID 86 (K): CA 56.519 56.519 56.587 -0.068 RESID 86 (K): CB 33.072 33.072 32.659 0.413 RESID 86 (K): H 7.843 7.843 8.269 -0.426 RESID 87 (L): N 122.086 122.086 121.644 0.442 RESID 87 (L): HA 4.309 4.309 4.302 0.007 RESID 87 (L): C 176.952 176.952 176.416 0.536 RESID 87 (L): CA 55.369 55.369 54.717 0.652 RESID 87 (L): CB 42.407 42.407 41.763 0.644 RESID 87 (L): H 8.008 8.008 7.606 0.402 RESID 88 (V): N 122.409 122.409 118.525 3.884 RESID 88 (V): HA 4.374 4.374 4.677 -0.303 RESID 88 (V): C 174.225 174.225 175.270 -1.045 RESID 88 (V): CA 59.992 59.992 58.800 1.192 RESID 88 (V): CB 32.946 32.946 33.808 -0.862 RESID 88 (V): H 7.919 7.919 7.846 0.073 RESID 89 (P): HA 4.370 4.370 4.701 -0.331 RESID 89 (P): C 176.035 176.035 176.124 -0.089 RESID 89 (P): CA 63.592 63.592 63.043 0.549 RESID 89 (P): CB 32.218 32.218 30.748 1.470 N HA C CA CB H RESID 3 (I): -1.386 -0.014 -1.047 1.550 -0.060 0.026 RESID 4 (E): 0.963 -0.116 0.221 0.624 -0.760 0.052 RESID 5 (R): 2.092 -0.077 -0.358 0.242 -0.295 0.193 RESID 6 (I): 2.414 0.037 -0.036 0.123 0.347 -0.414 RESID 7 (N): -2.969 -0.247 1.405 0.918 -0.848 0.339 RESID 8 (E): 3.480 0.049 0.160 1.769 -0.003 0.251 RESID 9 (H): -1.274 0.193 ----- -0.670 0.690 -0.526 RESID 10 (T): -2.599 0.757 -0.687 -1.033 2.138 -1.486 RESID 11 (V): 3.770 0.107 -1.548 0.487 0.683 0.009 RESID 12 (K): 5.653 0.140 -1.658 -0.486 0.736 0.695 RESID 13 (F): 9.887 0.007 -0.544 -0.123 -0.433 0.150 RESID 14 (Y): 0.309 -0.098 1.262 -0.005 -1.147 -0.570 RESID 15 (M): -2.086 -0.338 -0.325 0.825 2.247 -0.800 RESID 16 (S): -3.043 0.079 0.102 -0.785 1.116 0.400 RESID 17 (Y): -3.090 0.105 0.513 1.761 -0.586 -0.050 RESID 18 (G): 1.319 ----- -0.455 0.992 ----- -0.340 RESID 19 (D): 0.747 -0.159 0.482 -0.062 -0.163 -0.161 RESID 20 (I): -1.599 -0.277 0.255 1.469 0.760 0.409 RESID 21 (E): -0.469 0.328 2.112 -0.273 0.238 -0.343 RESID 22 (D): 1.730 -0.009 0.295 0.722 -0.117 0.536 RESID 23 (R): -0.688 -0.042 -0.888 0.236 0.076 -0.356 RESID 24 (G): 0.357 ----- -0.425 0.127 ----- 0.108 RESID 25 (F): -2.093 0.079 -0.086 -0.411 1.975 -0.405 RESID 26 (D): 3.220 -0.023 0.180 0.760 0.353 0.533 RESID 27 (R): -0.558 -0.038 -1.480 0.736 -0.366 0.314 RESID 28 (E): -0.389 0.388 0.525 0.347 0.016 0.354 RESID 29 (E): -1.810 0.064 -0.908 -0.165 1.481 0.036 RESID 30 (I): -3.419 0.054 -1.323 -3.695 -0.685 -0.907 RESID 31 (W): -0.982 -0.316 0.011 1.263 -0.179 0.441 RESID 32 (Y): -1.744 0.109 -0.560 1.196 1.718 -0.260 RESID 33 (N): 1.825 0.060 0.037 -0.842 -0.701 0.292 RESID 34 (R): 7.822 -0.329 0.915 0.708 -2.097 0.327 RESID 35 (E): -1.204 -0.036 1.708 1.125 0.471 -0.336 RESID 36 (R): 1.097 -0.013 1.419 0.615 0.161 -0.833 RESID 37 (S): 0.109 0.037 2.948 1.074 -0.307 0.844 RESID 38 (E): -1.253 0.298 -0.844 1.034 -0.021 -0.001 RESID 39 (E): 0.534 0.138 0.985 1.603 1.299 -0.017 RESID 40 (L): 0.329 -0.060 -0.732 0.267 -1.154 0.421 RESID 41 (F): 1.961 -0.472 -1.649 2.444 0.857 1.291 RESID 42 (W): -2.322 -0.078 0.275 -0.718 0.236 -0.381 RESID 43 (E): 3.090 0.112 1.012 0.778 0.055 -0.067 RESID 44 (V): 4.320 -0.561 1.123 2.300 -0.238 0.550 RESID 45 (M): -2.195 0.044 0.421 -1.959 -0.725 -0.331 RESID 46 (D): -1.355 0.167 ----- -0.707 0.671 -0.726 RESID 47 (E): 0.362 -0.023 0.606 -0.300 0.747 -0.397 RESID 48 (V): 0.723 -0.205 ----- 0.580 0.895 -0.210 RESID 49 (H): -1.036 0.425 ----- -2.940 -0.805 0.354 RESID 50 (E): ----- 0.048 ----- -0.714 1.127 ----- RESID 51 (E): 1.702 0.118 -1.980 -0.909 -0.293 -0.150 RESID 52 (E): 1.823 0.312 -2.404 -2.459 1.502 0.326 RESID 53 (E): 2.387 0.393 -1.709 -1.863 1.982 0.599 RESID 54 (F): 3.086 0.038 -0.198 -0.428 0.927 0.521 RESID 55 (A): 6.103 -0.338 0.433 0.658 -2.177 0.049 RESID 56 (V): -3.683 0.078 1.281 -0.704 3.460 0.034 RESID 57 (E): -1.595 -0.083 0.644 0.179 1.155 0.104 RESID 58 (G): 1.632 ----- -1.514 0.225 ----- 0.104 RESID 59 (P): ----- -0.117 ----- 0.716 -0.263 ----- RESID 60 (L): 1.498 ----- -0.506 -0.527 1.920 0.178 RESID 61 (W): 2.877 0.181 ----- -0.651 -2.241 0.930 RESID 62 (I): 0.101 ----- -0.062 1.556 -0.157 -0.571 RESID 63 (Q): 2.327 -0.304 0.377 -0.138 -3.102 -0.077 RESID 64 (V): 2.687 -0.218 1.219 1.066 -0.608 0.021 RESID 65 (Q): 2.011 0.118 0.515 0.943 -0.798 0.106 RESID 66 (A): 3.668 -0.073 0.484 1.622 -0.912 0.211 RESID 67 (L): 2.479 0.033 -1.132 -0.295 -0.536 -0.239 RESID 68 (D): 0.076 -0.054 0.581 1.405 -0.220 -0.224 RESID 69 (K): ----- 0.244 2.010 1.043 1.254 ----- RESID 70 (G): 4.404 ----- -1.796 -0.088 ----- -0.137 RESID 71 (L): -2.021 -0.087 -0.870 -1.357 -1.075 -0.575 RESID 72 (E): -1.417 -0.077 -0.887 -0.907 1.870 0.123 RESID 73 (I): 2.482 0.060 -0.954 1.094 0.147 0.061 RESID 74 (I): -1.397 0.095 -0.010 0.261 0.987 -0.232 RESID 75 (V): 4.142 -0.582 -0.898 0.748 -1.339 0.023 RESID 76 (T): ----- 0.668 ----- 1.111 0.445 ----- RESID 77 (K): 4.581 -0.673 ----- 0.236 -2.955 0.417 RESID 78 (A): -0.674 -0.031 -1.662 -2.663 0.648 -1.170 RESID 79 (Q): ----- 0.127 ----- -2.627 1.277 ----- RESID 80 (L): ----- 0.741 ----- -1.659 0.258 ----- RESID 81 (S): 5.889 -0.275 1.089 1.404 0.289 0.571 RESID 82 (K): 1.024 0.212 -0.603 -2.002 0.020 0.790 RESID 83 (D): 1.711 -0.019 1.181 0.009 -0.114 -0.072 RESID 84 (L): -4.725 -0.234 0.442 -0.881 -0.613 -0.403 RESID 85 (D): -0.709 0.114 -1.084 -1.262 0.400 -0.453 RESID 86 (K): 2.297 0.054 -1.038 -0.068 0.413 -0.426 RESID 87 (L): 0.442 0.007 0.536 0.652 0.644 0.402 RESID 88 (V): 3.884 -0.303 -1.045 1.192 -0.862 0.073 RESID 89 (P): ----- -0.331 -0.089 0.549 1.470 ----- DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 81 Average Difference: -0.873 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 89 Average Difference: 0.021 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 77 Average Difference: 0.081 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 88 Average Difference: -0.092 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 84 Average Difference: -0.135 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 81 Average Difference: -0.000 +/- 0.473 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.484 2.468 RESID 2 (E): HA 4.681 4.681 4.830 -0.149 RESID 2 (E): C 174.704 174.704 175.506 -0.802 RESID 2 (E): CA 55.866 55.866 55.194 0.672 RESID 2 (E): CB 32.406 32.406 29.888 2.518 RESID 2 (E): H 8.571 8.571 8.566 0.005 RESID 3 (I): N 121.558 121.558 122.635 -1.077 RESID 3 (I): HA 4.712 4.712 4.111 0.601 RESID 3 (I): C 174.736 174.736 176.556 -1.820 RESID 3 (I): CA 60.277 60.277 61.306 -1.029 RESID 3 (I): CB 40.861 40.861 38.509 2.352 RESID 3 (I): H 8.565 8.565 8.400 0.165 RESID 4 (E): N 126.319 126.319 126.788 -0.469 RESID 4 (E): HA 4.561 4.561 4.525 0.036 RESID 4 (E): C 174.708 174.708 174.812 -0.104 RESID 4 (E): CA 55.228 55.228 55.325 -0.097 RESID 4 (E): CB 33.009 33.009 32.495 0.513 RESID 4 (E): H 9.153 9.153 9.023 0.130 RESID 5 (R): N 127.727 127.727 127.153 0.574 RESID 5 (R): HA 4.560 4.560 4.347 0.213 RESID 5 (R): C 175.807 175.807 176.030 -0.223 RESID 5 (R): CA 55.123 55.123 56.995 -1.872 RESID 5 (R): CB 29.653 29.653 29.977 -0.324 RESID 5 (R): H 9.002 9.002 8.778 0.224 RESID 6 (I): N 129.149 129.149 123.563 5.586 RESID 6 (I): HA 3.904 3.904 4.102 -0.198 RESID 6 (I): C 176.468 176.468 176.005 0.463 RESID 6 (I): CA 62.971 62.971 61.876 1.095 RESID 6 (I): CB 38.162 38.162 38.619 -0.457 RESID 6 (I): H 8.030 8.030 8.378 -0.348 RESID 7 (N): N 112.808 112.808 115.490 -2.682 RESID 7 (N): HA 4.559 4.559 4.909 -0.350 RESID 7 (N): C 175.254 175.254 174.709 0.545 RESID 7 (N): CA 52.853 52.853 51.975 0.878 RESID 7 (N): CB 38.275 38.275 39.147 -0.872 RESID 7 (N): H 8.147 8.147 7.856 0.291 RESID 8 (E): N 121.087 121.087 118.680 2.407 RESID 8 (E): HA 4.050 4.050 3.898 0.152 RESID 8 (E): C 176.486 176.486 175.933 0.553 RESID 8 (E): CA 59.802 59.802 58.639 1.163 RESID 8 (E): CB 29.451 29.451 29.401 0.051 RESID 8 (E): H 8.770 8.770 8.482 0.287 RESID 9 (H): N 113.719 113.719 113.425 0.294 RESID 9 (H): HA 4.965 4.965 4.816 0.149 RESID 9 (H): CA 55.805 55.805 56.560 -0.756 RESID 9 (H): CB 32.984 32.984 32.533 0.451 RESID 9 (H): H 7.921 7.921 8.089 -0.168 RESID 10 (T): N 116.218 116.218 115.707 0.511 RESID 10 (T): HA 5.736 5.736 5.184 0.552 RESID 10 (T): C 173.396 173.396 172.936 0.460 RESID 10 (T): CA 62.820 62.820 61.689 1.131 RESID 10 (T): CB 71.465 71.465 71.463 0.002 RESID 10 (T): H 7.349 7.349 8.627 -1.278 RESID 11 (V): N 124.880 124.880 120.481 4.399 RESID 11 (V): HA 4.857 4.857 5.216 -0.359 RESID 11 (V): C 172.156 172.156 173.502 -1.346 RESID 11 (V): CA 59.876 59.876 59.100 0.776 RESID 11 (V): CB 35.986 35.986 35.297 0.689 RESID 11 (V): H 9.043 9.043 9.064 -0.021 RESID 12 (K): N 124.164 124.164 121.009 3.155 RESID 12 (K): HA 5.584 5.584 5.417 0.167 RESID 12 (K): C 173.380 173.380 174.747 -1.367 RESID 12 (K): CA 54.205 54.205 54.456 -0.251 RESID 12 (K): CB 37.457 37.457 36.932 0.525 RESID 12 (K): H 8.884 8.884 9.104 -0.220 RESID 13 (F): N 124.228 124.228 114.079 10.149 RESID 13 (F): HA 5.328 5.328 5.511 -0.183 RESID 13 (F): C 172.237 172.237 172.849 -0.612 RESID 13 (F): CA 55.986 55.986 56.032 -0.046 RESID 13 (F): CB 41.916 41.916 41.990 -0.074 RESID 13 (F): H 8.989 8.989 8.797 0.192 RESID 14 (Y): N 121.263 121.263 120.905 0.358 RESID 14 (Y): HA 5.387 5.387 5.440 -0.053 RESID 14 (Y): C 174.713 174.713 173.479 1.234 RESID 14 (Y): CA 55.953 55.953 55.784 0.169 RESID 14 (Y): CB 41.508 41.508 42.628 -1.120 RESID 14 (Y): H 8.670 8.670 8.868 -0.198 RESID 15 (M): N 124.869 124.869 126.253 -1.384 RESID 15 (M): HA 4.417 4.417 4.656 -0.239 RESID 15 (M): C 173.614 173.614 173.684 -0.070 RESID 15 (M): CA 54.305 54.305 53.555 0.750 RESID 15 (M): CB 37.439 37.439 35.705 1.734 RESID 15 (M): H 7.927 7.927 8.729 -0.802 RESID 16 (S): N 120.626 120.626 123.573 -2.947 RESID 16 (S): HA 4.396 4.396 4.368 0.028 RESID 16 (S): C 175.508 175.508 175.422 0.086 RESID 16 (S): CA 57.637 57.637 58.243 -0.606 RESID 16 (S): CB 65.033 65.033 63.989 1.044 RESID 16 (S): H 9.061 9.061 8.453 0.608 RESID 17 (Y): N 119.917 119.917 122.906 -2.989 RESID 17 (Y): HA 4.360 4.360 4.205 0.155 RESID 17 (Y): C 178.684 178.684 178.193 0.491 RESID 17 (Y): CA 61.956 61.956 60.556 1.400 RESID 17 (Y): CB 36.989 36.989 37.733 -0.744 RESID 17 (Y): H 8.411 8.411 8.572 -0.161 RESID 18 (G): N 107.011 107.011 104.378 2.633 RESID 18 (G): C 175.454 175.454 175.730 -0.276 RESID 18 (G): CA 47.446 47.446 45.748 1.698 RESID 18 (G): H 8.534 8.534 8.854 -0.320 RESID 19 (D): N 122.947 122.947 122.508 0.439 RESID 19 (D): HA 4.392 4.392 4.499 -0.107 RESID 19 (D): C 179.020 179.020 178.429 0.591 RESID 19 (D): CA 57.443 57.443 57.593 -0.150 RESID 19 (D): CB 40.914 40.914 41.029 -0.115 RESID 19 (D): H 7.788 7.788 7.840 -0.052 RESID 20 (I): N 119.114 119.114 120.633 -1.519 RESID 20 (I): HA 3.528 3.528 3.734 -0.206 RESID 20 (I): C 177.939 177.939 177.556 0.383 RESID 20 (I): CA 66.310 66.310 64.898 1.412 RESID 20 (I): CB 38.886 38.886 38.094 0.791 RESID 20 (I): H 7.762 7.762 7.500 0.262 RESID 21 (E): N 119.999 119.999 120.148 -0.149 RESID 21 (E): HA 4.582 4.582 4.270 0.312 RESID 21 (E): C 181.888 181.888 179.713 2.175 RESID 21 (E): CA 59.207 59.207 59.039 0.168 RESID 21 (E): CB 29.414 29.414 29.374 0.040 RESID 21 (E): H 8.113 8.113 8.364 -0.251 RESID 22 (D): N 122.667 122.667 121.080 1.587 RESID 22 (D): HA 4.474 4.474 4.496 -0.022 RESID 22 (D): C 178.184 178.184 177.861 0.323 RESID 22 (D): CA 57.335 57.335 56.596 0.739 RESID 22 (D): CB 40.867 40.867 40.939 -0.072 RESID 22 (D): H 8.699 8.699 8.100 0.599 RESID 23 (R): N 116.862 116.862 117.514 -0.652 RESID 23 (R): HA 4.344 4.344 4.402 -0.058 RESID 23 (R): C 176.101 176.101 177.015 -0.914 RESID 23 (R): CA 56.652 56.652 56.475 0.177 RESID 23 (R): CB 30.797 30.797 30.692 0.105 RESID 23 (R): H 7.380 7.380 7.730 -0.350 RESID 24 (G): N 106.318 106.318 105.979 0.339 RESID 24 (G): C 174.117 174.117 174.665 -0.548 RESID 24 (G): CA 45.493 45.493 45.443 0.050 RESID 24 (G): H 8.004 8.004 7.904 0.100 RESID 25 (F): N 118.274 118.274 120.286 -2.012 RESID 25 (F): HA 4.622 4.622 4.658 -0.036 RESID 25 (F): C 174.127 174.127 175.013 -0.886 RESID 25 (F): CA 56.930 56.930 57.530 -0.600 RESID 25 (F): CB 41.871 41.871 40.091 1.780 RESID 25 (F): H 7.550 7.550 8.259 -0.709 RESID 26 (D): N 121.320 121.320 118.198 3.122 RESID 26 (D): HA 4.894 4.894 4.937 -0.043 RESID 26 (D): C 177.370 177.370 177.202 0.168 RESID 26 (D): CA 53.107 53.107 52.656 0.451 RESID 26 (D): CB 44.066 44.066 43.855 0.211 RESID 26 (D): H 8.891 8.891 8.498 0.393 RESID 27 (R): N 124.100 124.100 124.412 -0.312 RESID 27 (R): HA 3.842 3.842 3.876 -0.034 RESID 27 (R): C 176.201 176.201 177.871 -1.670 RESID 27 (R): CA 59.857 59.857 59.050 0.807 RESID 27 (R): CB 29.675 29.675 30.026 -0.351 RESID 27 (R): H 9.033 9.033 8.757 0.276 RESID 28 (E): N 118.451 118.451 119.103 -0.652 RESID 28 (E): HA 4.037 4.037 4.308 -0.271 RESID 28 (E): C 178.889 178.889 178.810 0.079 RESID 28 (E): CA 59.255 59.255 59.259 -0.004 RESID 28 (E): CB 29.450 29.450 29.762 -0.312 RESID 28 (E): H 8.362 8.362 8.204 0.158 RESID 29 (E): N 118.302 118.302 119.937 -1.635 RESID 29 (E): HA 4.085 4.085 4.204 -0.119 RESID 29 (E): C 178.137 178.137 179.088 -0.951 RESID 29 (E): CA 58.960 58.960 59.237 -0.277 RESID 29 (E): CB 30.452 30.452 29.233 1.219 RESID 29 (E): H 7.821 7.821 7.934 -0.113 RESID 30 (I): N 115.456 115.456 118.801 -3.345 RESID 30 (I): HA 3.627 3.627 3.816 -0.189 RESID 30 (I): C 176.229 176.229 178.144 -1.915 RESID 30 (I): CA 62.063 62.063 65.872 -3.809 RESID 30 (I): CB 35.940 35.940 36.979 -1.039 RESID 30 (I): H 7.363 7.363 8.400 -1.037 RESID 31 (W): N 116.714 116.714 117.516 -0.802 RESID 31 (W): HA 4.150 4.150 4.236 -0.086 RESID 31 (W): C 178.092 178.092 176.878 1.214 RESID 31 (W): CA 59.618 59.618 58.437 1.181 RESID 31 (W): CB 29.628 29.628 29.106 0.522 RESID 31 (W): H 7.410 7.410 7.436 -0.026 RESID 32 (Y): N 112.769 112.769 113.587 -0.818 RESID 32 (Y): HA 4.766 4.766 4.733 0.033 RESID 32 (Y): C 175.767 175.767 175.399 0.368 RESID 32 (Y): CA 58.632 58.632 57.566 1.066 RESID 32 (Y): CB 40.222 40.222 39.309 0.913 RESID 32 (Y): H 7.577 7.577 7.301 0.276 RESID 33 (N): N 120.521 120.521 119.757 0.764 RESID 33 (N): HA 5.048 5.048 5.110 -0.062 RESID 33 (N): C 174.851 174.851 174.726 0.125 RESID 33 (N): CA 52.320 52.320 53.034 -0.714 RESID 33 (N): CB 39.213 39.213 39.494 -0.281 RESID 33 (N): H 8.364 8.364 8.132 0.232 RESID 34 (R): N 126.163 126.163 125.490 0.673 RESID 34 (R): HA 4.185 4.185 3.935 0.250 RESID 34 (R): C 178.509 178.509 177.854 0.655 RESID 34 (R): CA 58.504 58.504 60.348 -1.844 RESID 34 (R): CB 29.493 29.493 30.376 -0.883 RESID 34 (R): H 8.830 8.830 8.991 -0.161 RESID 35 (E): N 118.994 118.994 116.375 2.619 RESID 35 (E): HA 4.160 4.160 4.255 -0.095 RESID 35 (E): C 179.839 179.839 178.606 1.233 RESID 35 (E): CA 60.191 60.191 59.061 1.130 RESID 35 (E): CB 29.433 29.433 28.759 0.674 RESID 35 (E): H 8.380 8.380 8.845 -0.465 RESID 36 (R): N 119.197 119.197 119.655 -0.458 RESID 36 (R): HA 4.400 4.400 4.562 -0.162 RESID 36 (R): C 178.217 178.217 178.789 -0.572 RESID 36 (R): CA 57.394 57.394 56.670 0.724 RESID 36 (R): CB 29.535 29.535 29.752 -0.217 RESID 36 (R): H 7.686 7.686 8.062 -0.376 RESID 37 (S): N 114.607 114.607 116.753 -2.146 RESID 37 (S): HA 3.899 3.899 4.232 -0.333 RESID 37 (S): C 178.298 178.298 176.357 1.941 RESID 37 (S): CA 62.455 62.455 62.092 0.363 RESID 37 (S): CB 62.542 62.542 62.870 -0.328 RESID 37 (S): H 8.282 8.282 8.410 -0.128 RESID 38 (E): N 121.063 121.063 122.262 -1.199 RESID 38 (E): HA 3.756 3.756 4.165 -0.409 RESID 38 (E): C 177.182 177.182 178.914 -1.732 RESID 38 (E): CA 60.298 60.298 59.807 0.491 RESID 38 (E): CB 29.274 29.274 29.625 -0.351 RESID 38 (E): H 7.849 7.849 7.878 -0.029 RESID 39 (E): N 119.119 119.119 119.104 0.015 RESID 39 (E): HA 4.229 4.229 4.214 0.015 RESID 39 (E): C 179.781 179.781 178.989 0.792 RESID 39 (E): CA 60.172 60.172 58.946 1.226 RESID 39 (E): CB 30.059 30.059 28.943 1.116 RESID 39 (E): H 7.686 7.686 7.834 -0.148 RESID 40 (L): N 120.164 120.164 120.576 -0.412 RESID 40 (L): HA 3.692 3.692 3.704 -0.012 RESID 40 (L): C 177.155 177.155 177.750 -0.595 RESID 40 (L): CA 58.264 58.264 58.486 -0.222 RESID 40 (L): CB 40.449 40.449 41.050 -0.601 RESID 40 (L): H 7.739 7.739 7.961 -0.222 RESID 41 (F): N 118.207 118.207 116.797 1.410 RESID 41 (F): HA 3.805 3.805 4.135 -0.330 RESID 41 (F): C 176.387 176.387 177.870 -1.483 RESID 41 (F): CA 61.364 61.364 61.711 -0.347 RESID 41 (F): CB 38.069 38.069 38.051 0.018 RESID 41 (F): H 7.825 7.825 7.359 0.466 RESID 42 (W): N 117.448 117.448 119.674 -2.226 RESID 42 (W): HA 4.124 4.124 4.183 -0.059 RESID 42 (W): C 179.071 179.071 178.368 0.703 RESID 42 (W): CA 60.079 60.079 60.958 -0.879 RESID 42 (W): CB 29.454 29.454 29.347 0.107 RESID 42 (W): H 8.266 8.266 8.585 -0.319 RESID 43 (E): N 120.573 120.573 119.707 0.866 RESID 43 (E): HA 4.159 4.159 3.999 0.160 RESID 43 (E): C 179.556 179.556 178.953 0.603 RESID 43 (E): CA 60.181 60.181 59.481 0.700 RESID 43 (E): CB 29.502 29.502 29.206 0.296 RESID 43 (E): H 7.918 7.918 8.128 -0.210 RESID 44 (V): N 119.502 119.502 116.316 3.186 RESID 44 (V): HA 3.445 3.445 3.443 0.002 RESID 44 (V): C 178.356 178.356 177.737 0.619 RESID 44 (V): CA 66.390 66.390 65.478 0.912 RESID 44 (V): CB 31.220 31.220 31.132 0.088 RESID 44 (V): H 7.947 7.947 7.567 0.380 RESID 45 (M): N 117.691 117.691 119.733 -2.042 RESID 45 (M): HA 4.118 4.118 4.108 0.010 RESID 45 (M): C 179.207 179.207 177.839 1.368 RESID 45 (M): CA 56.677 56.677 57.139 -0.462 RESID 45 (M): CB 31.094 31.094 32.058 -0.964 RESID 45 (M): H 7.998 7.998 7.818 0.180 RESID 46 (D): N 119.109 119.109 119.431 -0.322 RESID 46 (D): HA 4.541 4.541 4.230 0.311 RESID 46 (D): CA 56.942 56.942 57.241 -0.299 RESID 46 (D): CB 41.428 41.428 40.898 0.530 RESID 46 (D): H 7.773 7.773 8.119 -0.346 RESID 47 (E): N 118.018 118.018 118.007 0.011 RESID 47 (E): HA 4.168 4.168 4.150 0.018 RESID 47 (E): C 177.957 177.957 177.682 0.275 RESID 47 (E): CA 57.977 57.977 58.217 -0.240 RESID 47 (E): CB 30.403 30.403 29.866 0.537 RESID 47 (E): H 7.608 7.608 7.805 -0.197 RESID 48 (V): N 115.277 115.277 112.323 2.954 RESID 48 (V): HA 4.105 4.105 4.374 -0.269 RESID 48 (V): CA 62.377 62.377 62.737 -0.360 RESID 48 (V): CB 33.866 33.866 32.324 1.542 RESID 48 (V): H 7.508 7.508 7.488 0.020 RESID 49 (H): N 121.222 121.222 122.448 -1.226 RESID 49 (H): HA 4.611 4.611 4.171 0.440 RESID 49 (H): CA 58.000 58.000 60.400 -2.400 RESID 49 (H): CB 29.529 29.529 29.719 -0.190 RESID 49 (H): H 8.099 8.099 7.962 0.137 RESID 50 (E): HA 4.222 4.222 4.072 0.150 RESID 50 (E): CA 57.629 57.629 58.302 -0.673 RESID 50 (E): CB 30.423 30.423 28.821 1.602 RESID 51 (E): N 119.589 119.589 118.084 1.505 RESID 51 (E): HA 4.234 4.234 4.307 -0.073 RESID 51 (E): C 176.279 176.279 178.098 -1.819 RESID 51 (E): CA 56.547 56.547 57.511 -0.964 RESID 51 (E): CB 30.581 30.581 31.422 -0.841 RESID 51 (E): H 8.121 8.121 8.105 0.016 RESID 52 (E): N 122.410 122.410 119.704 2.706 RESID 52 (E): HA 4.310 4.310 4.081 0.229 RESID 52 (E): C 176.127 176.127 178.432 -2.305 RESID 52 (E): CA 56.508 56.508 57.800 -1.292 RESID 52 (E): CB 30.565 30.565 28.805 1.760 RESID 52 (E): H 8.412 8.412 8.356 0.056 RESID 53 (E): N 121.407 121.407 120.308 1.099 RESID 53 (E): HA 4.294 4.294 3.609 0.685 RESID 53 (E): C 176.242 176.242 178.705 -2.463 RESID 53 (E): CA 56.607 56.607 58.505 -1.898 RESID 53 (E): CB 30.439 30.439 28.547 1.892 RESID 53 (E): H 8.361 8.361 7.901 0.460 RESID 54 (F): N 121.128 121.128 118.676 2.452 RESID 54 (F): HA 4.594 4.594 4.465 0.129 RESID 54 (F): C 176.021 176.021 175.867 0.154 RESID 54 (F): CA 57.554 57.554 58.280 -0.726 RESID 54 (F): CB 40.192 40.192 39.051 1.141 RESID 54 (F): H 8.147 8.147 7.546 0.601 RESID 55 (A): N 126.124 126.124 120.653 5.471 RESID 55 (A): HA 4.421 4.421 4.681 -0.260 RESID 55 (A): C 177.391 177.391 175.451 1.940 RESID 55 (A): CA 52.373 52.373 52.195 0.178 RESID 55 (A): CB 19.512 19.512 19.822 -0.310 RESID 55 (A): H 8.124 8.124 7.855 0.269 RESID 56 (V): N 119.019 119.019 119.500 -0.481 RESID 56 (V): HA 4.133 4.133 4.357 -0.224 RESID 56 (V): C 176.128 176.128 174.443 1.685 RESID 56 (V): CA 62.306 62.306 61.686 0.620 RESID 56 (V): CB 33.274 33.274 31.364 1.910 RESID 56 (V): H 7.958 7.958 8.154 -0.196 RESID 57 (E): N 124.588 124.588 123.798 0.790 RESID 57 (E): HA 4.495 4.495 4.561 -0.066 RESID 57 (E): C 176.082 176.082 175.988 0.094 RESID 57 (E): CA 56.056 56.056 56.014 0.042 RESID 57 (E): CB 31.303 31.303 30.070 1.233 RESID 57 (E): H 8.413 8.413 8.578 -0.165 RESID 58 (G): N 110.794 110.794 109.566 1.228 RESID 58 (G): C 170.660 170.660 172.113 -1.453 RESID 58 (G): CA 44.857 44.857 44.795 0.062 RESID 58 (G): H 8.040 8.040 7.881 0.159 RESID 59 (P): HA 4.431 4.431 4.429 0.002 RESID 59 (P): CA 63.088 63.088 62.619 0.469 RESID 59 (P): CB 32.474 32.474 32.756 -0.282 RESID 60 (L): N 120.609 120.609 119.307 1.302 RESID 60 (L): C 176.392 176.392 175.217 1.175 RESID 60 (L): CA 53.924 53.924 54.132 -0.208 RESID 60 (L): CB 45.038 45.038 45.216 -0.178 RESID 60 (L): H 8.367 8.367 7.956 0.411 RESID 61 (W): N 124.050 124.050 123.998 0.052 RESID 61 (W): HA 4.961 4.961 4.877 0.084 RESID 61 (W): CA 56.133 56.133 56.717 -0.584 RESID 61 (W): CB 30.866 30.866 33.301 -2.435 RESID 61 (W): H 9.101 9.101 8.311 0.790 RESID 62 (I): N 121.315 121.315 121.680 -0.365 RESID 62 (I): C 174.576 174.576 174.587 -0.011 RESID 62 (I): CA 60.556 60.556 59.750 0.806 RESID 62 (I): CB 40.639 40.639 41.111 -0.472 RESID 62 (I): H 7.863 7.863 8.562 -0.699 RESID 63 (Q): N 127.300 127.300 126.463 0.837 RESID 63 (Q): HA 4.534 4.534 4.951 -0.417 RESID 63 (Q): C 173.768 173.768 173.505 0.263 RESID 63 (Q): CA 54.409 54.409 54.736 -0.327 RESID 63 (Q): CB 30.309 30.309 33.433 -3.124 RESID 63 (Q): H 8.881 8.881 9.291 -0.410 RESID 64 (V): N 123.414 123.414 122.192 1.222 RESID 64 (V): HA 4.677 4.677 5.073 -0.396 RESID 64 (V): C 174.737 174.737 173.707 1.030 RESID 64 (V): CA 60.965 60.965 60.364 0.601 RESID 64 (V): CB 34.420 34.420 35.352 -0.932 RESID 64 (V): H 8.330 8.330 8.501 -0.171 RESID 65 (Q): N 125.152 125.152 124.081 1.071 RESID 65 (Q): HA 4.751 4.751 4.778 -0.027 RESID 65 (Q): C 174.043 174.043 173.815 0.228 RESID 65 (Q): CA 54.421 54.421 53.673 0.748 RESID 65 (Q): CB 31.956 31.956 32.648 -0.692 RESID 65 (Q): H 8.938 8.938 8.985 -0.047 RESID 66 (A): N 127.534 127.534 124.375 3.159 RESID 66 (A): HA 4.636 4.636 4.917 -0.281 RESID 66 (A): C 176.740 176.740 176.502 0.238 RESID 66 (A): CA 52.801 52.801 51.759 1.042 RESID 66 (A): CB 19.346 19.346 20.024 -0.678 RESID 66 (A): H 8.808 8.808 8.725 0.083 RESID 67 (L): N 124.609 124.609 121.855 2.754 RESID 67 (L): HA 4.785 4.785 4.739 0.046 RESID 67 (L): C 177.190 177.190 178.256 -1.066 RESID 67 (L): CA 53.585 53.585 53.884 -0.299 RESID 67 (L): CB 43.846 43.846 44.527 -0.681 RESID 67 (L): H 8.541 8.541 8.766 -0.225 RESID 68 (D): N 120.713 120.713 120.792 -0.079 RESID 68 (D): HA 4.430 4.430 4.451 -0.021 RESID 68 (D): C 177.319 177.319 176.624 0.695 RESID 68 (D): CA 58.090 58.090 56.717 1.373 RESID 68 (D): CB 40.915 40.915 41.120 -0.205 RESID 68 (D): H 8.539 8.539 8.760 -0.221 RESID 69 (K): HA 4.602 4.602 4.274 0.328 RESID 69 (K): C 176.282 176.282 174.352 1.930 RESID 69 (K): CA 55.817 55.817 54.730 1.087 RESID 69 (K): CB 33.563 33.563 32.148 1.415 RESID 70 (G): N 110.325 110.325 106.108 4.217 RESID 70 (G): C 169.572 169.572 171.424 -1.852 RESID 70 (G): CA 45.365 45.365 45.532 -0.168 RESID 70 (G): H 6.977 6.977 7.146 -0.169 RESID 71 (L): N 116.716 116.716 119.061 -2.345 RESID 71 (L): HA 5.016 5.016 5.290 -0.274 RESID 71 (L): C 174.299 174.299 175.037 -0.738 RESID 71 (L): CA 53.057 53.057 54.181 -1.124 RESID 71 (L): CB 45.892 45.892 46.686 -0.794 RESID 71 (L): H 8.032 8.032 8.569 -0.537 RESID 72 (E): N 120.507 120.507 121.502 -0.995 RESID 72 (E): HA 4.966 4.966 5.103 -0.137 RESID 72 (E): C 174.588 174.588 175.315 -0.727 RESID 72 (E): CA 55.034 55.034 55.446 -0.412 RESID 72 (E): CB 33.392 33.392 32.308 1.084 RESID 72 (E): H 8.739 8.739 8.736 0.003 RESID 73 (I): N 127.226 127.226 123.691 3.535 RESID 73 (I): HA 4.526 4.526 4.563 -0.037 RESID 73 (I): C 173.786 173.786 174.373 -0.587 RESID 73 (I): CA 60.428 60.428 59.455 0.973 RESID 73 (I): CB 39.105 39.105 39.717 -0.612 RESID 73 (I): H 8.755 8.755 8.705 0.050 RESID 74 (I): N 126.107 126.107 127.790 -1.683 RESID 74 (I): HA 4.666 4.666 4.630 0.036 RESID 74 (I): C 175.304 175.304 174.565 0.739 RESID 74 (I): CA 60.808 60.808 59.429 1.379 RESID 74 (I): CB 40.432 40.432 40.565 -0.133 RESID 74 (I): H 8.691 8.691 8.957 -0.266 RESID 75 (V): N 128.967 128.967 123.201 5.766 RESID 75 (V): HA 4.605 4.605 5.296 -0.691 RESID 75 (V): C 174.187 174.187 174.261 -0.074 RESID 75 (V): CA 61.420 61.420 59.809 1.611 RESID 75 (V): CB 33.645 33.645 35.751 -2.106 RESID 75 (V): H 9.178 9.178 9.276 -0.098 RESID 76 (T): HA 5.743 5.743 5.099 0.644 RESID 76 (T): CA 59.957 59.957 59.760 0.197 RESID 76 (T): CB 71.833 71.833 72.641 -0.808 RESID 77 (K): N 124.204 124.204 121.251 2.953 RESID 77 (K): HA 4.588 4.588 4.960 -0.372 RESID 77 (K): CA 55.751 55.751 54.750 1.001 RESID 77 (K): CB 33.947 33.947 36.097 -2.150 RESID 77 (K): H 8.688 8.688 8.507 0.181 RESID 78 (A): N 125.102 125.102 123.882 1.220 RESID 78 (A): HA 3.976 3.976 4.122 -0.146 RESID 78 (A): C 176.776 176.776 177.479 -0.703 RESID 78 (A): CA 52.431 52.431 52.577 -0.145 RESID 78 (A): CB 19.542 19.542 19.210 0.331 RESID 78 (A): H 8.137 8.137 8.450 -0.313 RESID 79 (Q): HA 4.085 4.085 3.003 1.082 RESID 79 (Q): CA 55.540 55.540 55.313 0.227 RESID 79 (Q): CB 29.617 29.617 29.099 0.518 RESID 80 (L): HA 4.295 4.295 4.654 -0.359 RESID 80 (L): CA 55.034 55.034 52.740 2.294 RESID 80 (L): CB 42.320 42.320 45.019 -2.699 RESID 81 (S): N 116.580 116.580 118.297 -1.717 RESID 81 (S): HA 4.291 4.291 4.218 0.073 RESID 81 (S): C 174.770 174.770 176.198 -1.428 RESID 81 (S): CA 58.674 58.674 60.389 -1.716 RESID 81 (S): CB 63.931 63.931 63.094 0.837 RESID 81 (S): H 8.214 8.214 8.789 -0.575 RESID 82 (K): N 122.968 122.968 123.434 -0.466 RESID 82 (K): HA 4.283 4.283 4.002 0.281 RESID 82 (K): C 176.222 176.222 177.346 -1.124 RESID 82 (K): CA 56.542 56.542 59.023 -2.481 RESID 82 (K): CB 32.941 32.941 32.251 0.691 RESID 82 (K): H 8.255 8.255 7.894 0.361 RESID 83 (D): N 120.305 120.305 118.073 2.232 RESID 83 (D): HA 4.546 4.546 4.858 -0.312 RESID 83 (D): C 176.527 176.527 175.771 0.756 RESID 83 (D): CA 54.864 54.864 54.401 0.463 RESID 83 (D): CB 41.156 41.156 39.693 1.463 RESID 83 (D): H 8.158 8.158 8.081 0.077 RESID 84 (L): N 121.499 121.499 119.877 1.622 RESID 84 (L): HA 4.183 4.183 4.458 -0.275 RESID 84 (L): C 177.585 177.585 177.485 0.100 RESID 84 (L): CA 56.042 56.042 55.696 0.346 RESID 84 (L): CB 42.379 42.379 43.852 -1.473 RESID 84 (L): H 7.955 7.955 7.740 0.215 RESID 85 (D): N 119.668 119.668 120.089 -0.421 RESID 85 (D): HA 4.500 4.500 4.514 -0.014 RESID 85 (D): C 176.445 176.445 176.676 -0.231 RESID 85 (D): CA 55.143 55.143 56.297 -1.154 RESID 85 (D): CB 41.116 41.116 41.844 -0.728 RESID 85 (D): H 8.207 8.207 8.079 0.128 RESID 86 (K): N 119.760 119.760 117.724 2.036 RESID 86 (K): HA 4.253 4.253 4.620 -0.367 RESID 86 (K): C 176.336 176.336 175.875 0.461 RESID 86 (K): CA 56.519 56.519 54.059 2.461 RESID 86 (K): CB 33.072 33.072 34.773 -1.701 RESID 86 (K): H 7.843 7.843 8.027 -0.184 RESID 87 (L): N 122.086 122.086 120.213 1.873 RESID 87 (L): HA 4.309 4.309 4.327 -0.018 RESID 87 (L): C 176.952 176.952 177.574 -0.622 RESID 87 (L): CA 55.369 55.369 54.607 0.762 RESID 87 (L): CB 42.407 42.407 42.664 -0.257 RESID 87 (L): H 8.008 8.008 8.251 -0.243 RESID 88 (V): N 122.409 122.409 116.619 5.790 RESID 88 (V): HA 4.374 4.374 4.525 -0.151 RESID 88 (V): C 174.225 174.225 174.009 0.216 RESID 88 (V): CA 59.992 59.992 58.150 1.842 RESID 88 (V): CB 32.946 32.946 31.733 1.214 RESID 88 (V): H 7.919 7.919 8.141 -0.222 RESID 89 (P): HA 4.370 4.370 4.467 -0.097 RESID 89 (P): C 176.035 176.035 177.402 -1.367 RESID 89 (P): CA 63.592 63.592 62.892 0.700 RESID 89 (P): CB 32.218 32.218 32.092 0.126 N HA C CA CB H RESID 3 (I): -1.077 0.601 -1.820 -1.029 2.352 0.165 RESID 4 (E): -0.469 0.036 -0.104 -0.097 0.513 0.130 RESID 5 (R): 0.574 0.213 -0.223 -1.872 -0.324 0.224 RESID 6 (I): 5.586 -0.198 0.463 1.095 -0.457 -0.348 RESID 7 (N): -2.682 -0.350 0.545 0.878 -0.872 0.291 RESID 8 (E): 2.407 0.152 0.553 1.163 0.051 0.287 RESID 9 (H): 0.294 0.149 ----- -0.756 0.451 -0.168 RESID 10 (T): 0.511 0.552 0.460 1.131 0.002 -1.278 RESID 11 (V): 4.399 -0.359 -1.346 0.776 0.689 -0.021 RESID 12 (K): 3.155 0.167 -1.367 -0.251 0.525 -0.220 RESID 13 (F): 10.149 -0.183 -0.612 -0.046 -0.074 0.192 RESID 14 (Y): 0.358 -0.053 1.234 0.169 -1.120 -0.198 RESID 15 (M): -1.384 -0.239 -0.070 0.750 1.734 -0.802 RESID 16 (S): -2.947 0.028 0.086 -0.606 1.044 0.608 RESID 17 (Y): -2.989 0.155 0.491 1.400 -0.744 -0.161 RESID 18 (G): 2.633 ----- -0.276 1.698 ----- -0.320 RESID 19 (D): 0.439 -0.107 0.591 -0.150 -0.115 -0.052 RESID 20 (I): -1.519 -0.206 0.383 1.412 0.791 0.262 RESID 21 (E): -0.149 0.312 2.175 0.168 0.040 -0.251 RESID 22 (D): 1.587 -0.022 0.323 0.739 -0.072 0.599 RESID 23 (R): -0.652 -0.058 -0.914 0.177 0.105 -0.350 RESID 24 (G): 0.339 ----- -0.548 0.050 ----- 0.100 RESID 25 (F): -2.012 -0.036 -0.886 -0.600 1.780 -0.709 RESID 26 (D): 3.122 -0.043 0.168 0.451 0.211 0.393 RESID 27 (R): -0.312 -0.034 -1.670 0.807 -0.351 0.276 RESID 28 (E): -0.652 -0.271 0.079 -0.004 -0.312 0.158 RESID 29 (E): -1.635 -0.119 -0.951 -0.277 1.219 -0.113 RESID 30 (I): -3.345 -0.189 -1.915 -3.809 -1.039 -1.037 RESID 31 (W): -0.802 -0.086 1.214 1.181 0.522 -0.026 RESID 32 (Y): -0.818 0.033 0.368 1.066 0.913 0.276 RESID 33 (N): 0.764 -0.062 0.125 -0.714 -0.281 0.232 RESID 34 (R): 0.673 0.250 0.655 -1.844 -0.883 -0.161 RESID 35 (E): 2.619 -0.095 1.233 1.130 0.674 -0.465 RESID 36 (R): -0.458 -0.162 -0.572 0.724 -0.217 -0.376 RESID 37 (S): -2.146 -0.333 1.941 0.363 -0.328 -0.128 RESID 38 (E): -1.199 -0.409 -1.732 0.491 -0.351 -0.029 RESID 39 (E): 0.015 0.015 0.792 1.226 1.116 -0.148 RESID 40 (L): -0.412 -0.012 -0.595 -0.222 -0.601 -0.222 RESID 41 (F): 1.410 -0.330 -1.483 -0.347 0.018 0.466 RESID 42 (W): -2.226 -0.059 0.703 -0.879 0.107 -0.319 RESID 43 (E): 0.866 0.160 0.603 0.700 0.296 -0.210 RESID 44 (V): 3.186 0.002 0.619 0.912 0.088 0.380 RESID 45 (M): -2.042 0.010 1.368 -0.462 -0.964 0.180 RESID 46 (D): -0.322 0.311 ----- -0.299 0.530 -0.346 RESID 47 (E): 0.011 0.018 0.275 -0.240 0.537 -0.197 RESID 48 (V): 2.954 -0.269 ----- -0.360 1.542 0.020 RESID 49 (H): -1.226 0.440 ----- -2.400 -0.190 0.137 RESID 50 (E): ----- 0.150 ----- -0.673 1.602 ----- RESID 51 (E): 1.505 -0.073 -1.819 -0.964 -0.841 0.016 RESID 52 (E): 2.706 0.229 -2.305 -1.292 1.760 0.056 RESID 53 (E): 1.099 0.685 -2.463 -1.898 1.892 0.460 RESID 54 (F): 2.452 0.129 0.154 -0.726 1.141 0.601 RESID 55 (A): 5.471 -0.260 1.940 0.178 -0.310 0.269 RESID 56 (V): -0.481 -0.224 1.685 0.620 1.910 -0.196 RESID 57 (E): 0.790 -0.066 0.094 0.042 1.233 -0.165 RESID 58 (G): 1.228 ----- -1.453 0.062 ----- 0.159 RESID 59 (P): ----- 0.002 ----- 0.469 -0.282 ----- RESID 60 (L): 1.302 ----- 1.175 -0.208 -0.178 0.411 RESID 61 (W): 0.052 0.084 ----- -0.584 -2.435 0.790 RESID 62 (I): -0.365 ----- -0.011 0.806 -0.472 -0.699 RESID 63 (Q): 0.837 -0.417 0.263 -0.327 -3.124 -0.410 RESID 64 (V): 1.222 -0.396 1.030 0.601 -0.932 -0.171 RESID 65 (Q): 1.071 -0.027 0.228 0.748 -0.692 -0.047 RESID 66 (A): 3.159 -0.281 0.238 1.042 -0.678 0.083 RESID 67 (L): 2.754 0.046 -1.066 -0.299 -0.681 -0.225 RESID 68 (D): -0.079 -0.021 0.695 1.373 -0.205 -0.221 RESID 69 (K): ----- 0.328 1.930 1.087 1.415 ----- RESID 70 (G): 4.217 ----- -1.852 -0.168 ----- -0.169 RESID 71 (L): -2.345 -0.274 -0.738 -1.124 -0.794 -0.537 RESID 72 (E): -0.995 -0.137 -0.727 -0.412 1.084 0.003 RESID 73 (I): 3.535 -0.037 -0.587 0.973 -0.612 0.050 RESID 74 (I): -1.683 0.036 0.739 1.379 -0.133 -0.266 RESID 75 (V): 5.766 -0.691 -0.074 1.611 -2.106 -0.098 RESID 76 (T): ----- 0.644 ----- 0.197 -0.808 ----- RESID 77 (K): 2.953 -0.372 ----- 1.001 -2.150 0.181 RESID 78 (A): 1.220 -0.146 -0.703 -0.145 0.331 -0.313 RESID 79 (Q): ----- 1.082 ----- 0.227 0.518 ----- RESID 80 (L): ----- -0.359 ----- 2.294 -2.699 ----- RESID 81 (S): -1.717 0.073 -1.428 -1.716 0.837 -0.575 RESID 82 (K): -0.466 0.281 -1.124 -2.481 0.691 0.361 RESID 83 (D): 2.232 -0.312 0.756 0.463 1.463 0.077 RESID 84 (L): 1.622 -0.275 0.100 0.346 -1.473 0.215 RESID 85 (D): -0.421 -0.014 -0.231 -1.154 -0.728 0.128 RESID 86 (K): 2.036 -0.367 0.461 2.461 -1.701 -0.184 RESID 87 (L): 1.873 -0.018 -0.622 0.762 -0.257 -0.243 RESID 88 (V): 5.790 -0.151 0.216 1.842 1.214 -0.222 RESID 89 (P): ----- -0.097 -1.367 0.700 0.126 ----- DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 81 Average Difference: -0.807 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 89 Average Difference: 0.043 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 77 Average Difference: 0.095 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 88 Average Difference: -0.127 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 84 Average Difference: -0.048 +/- 1.107 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 81 Average Difference: 0.051 +/- 0.361 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.488 2.464 RESID 2 (E): HA 4.681 4.681 4.828 -0.147 RESID 2 (E): C 174.704 174.704 175.719 -1.015 RESID 2 (E): CA 55.866 55.866 55.085 0.781 RESID 2 (E): CB 32.406 32.406 29.649 2.757 RESID 2 (E): H 8.571 8.571 8.636 -0.065 RESID 3 (I): N 121.558 121.558 122.748 -1.190 RESID 3 (I): HA 4.712 4.712 4.325 0.387 RESID 3 (I): C 174.736 174.736 176.706 -1.970 RESID 3 (I): CA 60.277 60.277 60.859 -0.582 RESID 3 (I): CB 40.861 40.861 38.346 2.514 RESID 3 (I): H 8.565 8.565 8.353 0.212 RESID 4 (E): N 126.319 126.319 125.737 0.582 RESID 4 (E): HA 4.561 4.561 4.611 -0.050 RESID 4 (E): C 174.708 174.708 174.884 -0.176 RESID 4 (E): CA 55.228 55.228 55.103 0.125 RESID 4 (E): CB 33.009 33.009 33.318 -0.309 RESID 4 (E): H 9.153 9.153 9.149 0.004 RESID 5 (R): N 127.727 127.727 126.045 1.682 RESID 5 (R): HA 4.560 4.560 4.434 0.126 RESID 5 (R): C 175.807 175.807 175.690 0.117 RESID 5 (R): CA 55.123 55.123 54.958 0.165 RESID 5 (R): CB 29.653 29.653 30.111 -0.458 RESID 5 (R): H 9.002 9.002 8.945 0.057 RESID 6 (I): N 129.149 129.149 126.444 2.705 RESID 6 (I): HA 3.904 3.904 4.035 -0.131 RESID 6 (I): C 176.468 176.468 177.241 -0.773 RESID 6 (I): CA 62.971 62.971 62.001 0.970 RESID 6 (I): CB 38.162 38.162 38.263 -0.101 RESID 6 (I): H 8.030 8.030 8.355 -0.325 RESID 7 (N): N 112.808 112.808 114.660 -1.852 RESID 7 (N): HA 4.559 4.559 4.728 -0.169 RESID 7 (N): C 175.254 175.254 175.904 -0.650 RESID 7 (N): CA 52.853 52.853 52.833 0.020 RESID 7 (N): CB 38.275 38.275 39.952 -1.677 RESID 7 (N): H 8.147 8.147 7.974 0.173 RESID 8 (E): N 121.087 121.087 119.876 1.211 RESID 8 (E): HA 4.050 4.050 3.785 0.265 RESID 8 (E): C 176.486 176.486 175.708 0.778 RESID 8 (E): CA 59.802 59.802 59.677 0.125 RESID 8 (E): CB 29.451 29.451 27.964 1.487 RESID 8 (E): H 8.770 8.770 8.382 0.388 RESID 9 (H): N 113.719 113.719 116.875 -3.156 RESID 9 (H): HA 4.965 4.965 4.432 0.533 RESID 9 (H): CA 55.805 55.805 57.689 -1.884 RESID 9 (H): CB 32.984 32.984 30.524 2.460 RESID 9 (H): H 7.921 7.921 7.729 0.192 RESID 10 (T): N 116.218 116.218 114.330 1.888 RESID 10 (T): HA 5.736 5.736 5.185 0.551 RESID 10 (T): C 173.396 173.396 173.569 -0.173 RESID 10 (T): CA 62.820 62.820 62.665 0.155 RESID 10 (T): CB 71.465 71.465 70.614 0.851 RESID 10 (T): H 7.349 7.349 8.626 -1.277 RESID 11 (V): N 124.880 124.880 119.577 5.303 RESID 11 (V): HA 4.857 4.857 5.115 -0.258 RESID 11 (V): C 172.156 172.156 173.458 -1.302 RESID 11 (V): CA 59.876 59.876 59.179 0.697 RESID 11 (V): CB 35.986 35.986 35.696 0.290 RESID 11 (V): H 9.043 9.043 9.287 -0.244 RESID 12 (K): N 124.164 124.164 118.911 5.253 RESID 12 (K): HA 5.584 5.584 5.469 0.115 RESID 12 (K): C 173.380 173.380 174.975 -1.595 RESID 12 (K): CA 54.205 54.205 54.314 -0.109 RESID 12 (K): CB 37.457 37.457 36.952 0.505 RESID 12 (K): H 8.884 8.884 9.068 -0.184 RESID 13 (F): N 124.228 124.228 113.841 10.387 RESID 13 (F): HA 5.328 5.328 5.618 -0.290 RESID 13 (F): C 172.237 172.237 173.166 -0.929 RESID 13 (F): CA 55.986 55.986 55.716 0.270 RESID 13 (F): CB 41.916 41.916 42.394 -0.478 RESID 13 (F): H 8.989 8.989 8.921 0.068 RESID 14 (Y): N 121.263 121.263 121.169 0.094 RESID 14 (Y): HA 5.387 5.387 5.568 -0.181 RESID 14 (Y): C 174.713 174.713 173.718 0.995 RESID 14 (Y): CA 55.953 55.953 55.742 0.211 RESID 14 (Y): CB 41.508 41.508 42.811 -1.303 RESID 14 (Y): H 8.670 8.670 8.940 -0.270 RESID 15 (M): N 124.869 124.869 125.784 -0.915 RESID 15 (M): HA 4.417 4.417 4.725 -0.308 RESID 15 (M): C 173.614 173.614 173.622 -0.008 RESID 15 (M): CA 54.305 54.305 54.635 -0.330 RESID 15 (M): CB 37.439 37.439 35.601 1.838 RESID 15 (M): H 7.927 7.927 8.307 -0.380 RESID 16 (S): N 120.626 120.626 123.136 -2.510 RESID 16 (S): HA 4.396 4.396 4.304 0.092 RESID 16 (S): C 175.508 175.508 176.007 -0.499 RESID 16 (S): CA 57.637 57.637 58.519 -0.882 RESID 16 (S): CB 65.033 65.033 63.863 1.170 RESID 16 (S): H 9.061 9.061 8.467 0.594 RESID 17 (Y): N 119.917 119.917 123.747 -3.830 RESID 17 (Y): HA 4.360 4.360 4.271 0.089 RESID 17 (Y): C 178.684 178.684 178.083 0.601 RESID 17 (Y): CA 61.956 61.956 60.220 1.736 RESID 17 (Y): CB 36.989 36.989 37.439 -0.450 RESID 17 (Y): H 8.411 8.411 8.393 0.018 RESID 18 (G): N 107.011 107.011 106.301 0.710 RESID 18 (G): C 175.454 175.454 175.827 -0.373 RESID 18 (G): CA 47.446 47.446 46.340 1.106 RESID 18 (G): H 8.534 8.534 8.687 -0.153 RESID 19 (D): N 122.947 122.947 122.059 0.888 RESID 19 (D): HA 4.392 4.392 4.466 -0.074 RESID 19 (D): C 179.020 179.020 178.397 0.623 RESID 19 (D): CA 57.443 57.443 57.364 0.079 RESID 19 (D): CB 40.914 40.914 41.069 -0.155 RESID 19 (D): H 7.788 7.788 8.008 -0.220 RESID 20 (I): N 119.114 119.114 120.446 -1.332 RESID 20 (I): HA 3.528 3.528 3.724 -0.196 RESID 20 (I): C 177.939 177.939 177.869 0.070 RESID 20 (I): CA 66.310 66.310 64.844 1.466 RESID 20 (I): CB 38.886 38.886 38.174 0.712 RESID 20 (I): H 7.762 7.762 7.259 0.503 RESID 21 (E): N 119.999 119.999 119.666 0.333 RESID 21 (E): HA 4.582 4.582 4.124 0.458 RESID 21 (E): C 181.888 181.888 179.008 2.880 RESID 21 (E): CA 59.207 59.207 59.456 -0.249 RESID 21 (E): CB 29.414 29.414 29.238 0.175 RESID 21 (E): H 8.113 8.113 8.357 -0.244 RESID 22 (D): N 122.667 122.667 119.420 3.247 RESID 22 (D): HA 4.474 4.474 4.400 0.074 RESID 22 (D): C 178.184 178.184 178.293 -0.109 RESID 22 (D): CA 57.335 57.335 56.339 0.996 RESID 22 (D): CB 40.867 40.867 40.944 -0.076 RESID 22 (D): H 8.699 8.699 7.888 0.811 RESID 23 (R): N 116.862 116.862 117.585 -0.723 RESID 23 (R): HA 4.344 4.344 4.084 0.260 RESID 23 (R): C 176.101 176.101 176.653 -0.552 RESID 23 (R): CA 56.652 56.652 56.578 0.074 RESID 23 (R): CB 30.797 30.797 30.519 0.278 RESID 23 (R): H 7.380 7.380 7.572 -0.192 RESID 24 (G): N 106.318 106.318 105.000 1.318 RESID 24 (G): C 174.117 174.117 174.388 -0.271 RESID 24 (G): CA 45.493 45.493 45.004 0.489 RESID 24 (G): H 8.004 8.004 7.652 0.352 RESID 25 (F): N 118.274 118.274 119.962 -1.688 RESID 25 (F): HA 4.622 4.622 4.794 -0.172 RESID 25 (F): C 174.127 174.127 174.595 -0.468 RESID 25 (F): CA 56.930 56.930 55.868 1.062 RESID 25 (F): CB 41.871 41.871 40.111 1.760 RESID 25 (F): H 7.550 7.550 7.538 0.012 RESID 26 (D): N 121.320 121.320 118.182 3.138 RESID 26 (D): HA 4.894 4.894 4.934 -0.040 RESID 26 (D): C 177.370 177.370 177.185 0.185 RESID 26 (D): CA 53.107 53.107 52.423 0.684 RESID 26 (D): CB 44.066 44.066 44.270 -0.204 RESID 26 (D): H 8.891 8.891 8.472 0.419 RESID 27 (R): N 124.100 124.100 123.047 1.053 RESID 27 (R): HA 3.842 3.842 3.982 -0.140 RESID 27 (R): C 176.201 176.201 177.511 -1.310 RESID 27 (R): CA 59.857 59.857 59.226 0.631 RESID 27 (R): CB 29.675 29.675 30.189 -0.514 RESID 27 (R): H 9.033 9.033 8.675 0.358 RESID 28 (E): N 118.451 118.451 119.025 -0.574 RESID 28 (E): HA 4.037 4.037 4.397 -0.360 RESID 28 (E): C 178.889 178.889 179.203 -0.314 RESID 28 (E): CA 59.255 59.255 59.193 0.062 RESID 28 (E): CB 29.450 29.450 29.214 0.236 RESID 28 (E): H 8.362 8.362 8.440 -0.078 RESID 29 (E): N 118.302 118.302 120.360 -2.058 RESID 29 (E): HA 4.085 4.085 4.175 -0.090 RESID 29 (E): C 178.137 178.137 178.763 -0.626 RESID 29 (E): CA 58.960 58.960 59.157 -0.197 RESID 29 (E): CB 30.452 30.452 29.102 1.350 RESID 29 (E): H 7.821 7.821 8.356 -0.535 RESID 30 (I): N 115.456 115.456 118.654 -3.198 RESID 30 (I): HA 3.627 3.627 3.612 0.015 RESID 30 (I): C 176.229 176.229 177.948 -1.719 RESID 30 (I): CA 62.063 62.063 65.316 -3.253 RESID 30 (I): CB 35.940 35.940 36.671 -0.731 RESID 30 (I): H 7.363 7.363 8.220 -0.857 RESID 31 (W): N 116.714 116.714 115.917 0.797 RESID 31 (W): HA 4.150 4.150 4.271 -0.121 RESID 31 (W): C 178.092 178.092 176.548 1.544 RESID 31 (W): CA 59.618 59.618 57.861 1.757 RESID 31 (W): CB 29.628 29.628 29.188 0.441 RESID 31 (W): H 7.410 7.410 7.094 0.316 RESID 32 (Y): N 112.769 112.769 114.429 -1.660 RESID 32 (Y): HA 4.766 4.766 4.674 0.092 RESID 32 (Y): C 175.767 175.767 175.254 0.513 RESID 32 (Y): CA 58.632 58.632 57.645 0.987 RESID 32 (Y): CB 40.222 40.222 39.013 1.209 RESID 32 (Y): H 7.577 7.577 7.200 0.377 RESID 33 (N): N 120.521 120.521 119.093 1.428 RESID 33 (N): HA 5.048 5.048 4.998 0.050 RESID 33 (N): C 174.851 174.851 174.908 -0.057 RESID 33 (N): CA 52.320 52.320 52.974 -0.654 RESID 33 (N): CB 39.213 39.213 39.721 -0.508 RESID 33 (N): H 8.364 8.364 7.724 0.640 RESID 34 (R): N 126.163 126.163 126.391 -0.228 RESID 34 (R): HA 4.185 4.185 3.888 0.297 RESID 34 (R): C 178.509 178.509 177.512 0.997 RESID 34 (R): CA 58.504 58.504 60.246 -1.742 RESID 34 (R): CB 29.493 29.493 30.381 -0.888 RESID 34 (R): H 8.830 8.830 8.900 -0.070 RESID 35 (E): N 118.994 118.994 116.660 2.334 RESID 35 (E): HA 4.160 4.160 4.341 -0.181 RESID 35 (E): C 179.839 179.839 178.278 1.561 RESID 35 (E): CA 60.191 60.191 58.890 1.301 RESID 35 (E): CB 29.433 29.433 28.719 0.714 RESID 35 (E): H 8.380 8.380 8.848 -0.468 RESID 36 (R): N 119.197 119.197 117.813 1.384 RESID 36 (R): HA 4.400 4.400 4.043 0.357 RESID 36 (R): C 178.217 178.217 177.969 0.248 RESID 36 (R): CA 57.394 57.394 54.531 2.863 RESID 36 (R): CB 29.535 29.535 29.451 0.084 RESID 36 (R): H 7.686 7.686 8.027 -0.341 RESID 37 (S): N 114.607 114.607 117.288 -2.681 RESID 37 (S): HA 3.899 3.899 4.140 -0.241 RESID 37 (S): C 178.298 178.298 176.247 2.051 RESID 37 (S): CA 62.455 62.455 61.602 0.853 RESID 37 (S): CB 62.542 62.542 63.058 -0.516 RESID 37 (S): H 8.282 8.282 7.810 0.472 RESID 38 (E): N 121.063 121.063 122.335 -1.272 RESID 38 (E): HA 3.756 3.756 4.250 -0.494 RESID 38 (E): C 177.182 177.182 178.701 -1.519 RESID 38 (E): CA 60.298 60.298 59.846 0.452 RESID 38 (E): CB 29.274 29.274 29.674 -0.400 RESID 38 (E): H 7.849 7.849 8.523 -0.674 RESID 39 (E): N 119.119 119.119 119.839 -0.720 RESID 39 (E): HA 4.229 4.229 4.120 0.109 RESID 39 (E): C 179.781 179.781 178.519 1.262 RESID 39 (E): CA 60.172 60.172 59.173 0.999 RESID 39 (E): CB 30.059 30.059 28.522 1.537 RESID 39 (E): H 7.686 7.686 7.694 -0.008 RESID 40 (L): N 120.164 120.164 121.089 -0.925 RESID 40 (L): HA 3.692 3.692 3.795 -0.103 RESID 40 (L): C 177.155 177.155 178.016 -0.861 RESID 40 (L): CA 58.264 58.264 57.630 0.634 RESID 40 (L): CB 40.449 40.449 41.525 -1.076 RESID 40 (L): H 7.739 7.739 7.732 0.007 RESID 41 (F): N 118.207 118.207 117.250 0.957 RESID 41 (F): HA 3.805 3.805 4.180 -0.375 RESID 41 (F): C 176.387 176.387 177.960 -1.573 RESID 41 (F): CA 61.364 61.364 62.042 -0.678 RESID 41 (F): CB 38.069 38.069 38.350 -0.281 RESID 41 (F): H 7.825 7.825 7.220 0.605 RESID 42 (W): N 117.448 117.448 119.290 -1.842 RESID 42 (W): HA 4.124 4.124 4.227 -0.103 RESID 42 (W): C 179.071 179.071 178.838 0.233 RESID 42 (W): CA 60.079 60.079 61.221 -1.142 RESID 42 (W): CB 29.454 29.454 29.355 0.099 RESID 42 (W): H 8.266 8.266 8.864 -0.598 RESID 43 (E): N 120.573 120.573 118.584 1.989 RESID 43 (E): HA 4.159 4.159 4.109 0.050 RESID 43 (E): C 179.556 179.556 179.228 0.328 RESID 43 (E): CA 60.181 60.181 59.275 0.906 RESID 43 (E): CB 29.502 29.502 29.197 0.305 RESID 43 (E): H 7.918 7.918 7.878 0.040 RESID 44 (V): N 119.502 119.502 116.980 2.522 RESID 44 (V): HA 3.445 3.445 3.662 -0.217 RESID 44 (V): C 178.356 178.356 177.561 0.795 RESID 44 (V): CA 66.390 66.390 65.085 1.305 RESID 44 (V): CB 31.220 31.220 30.573 0.647 RESID 44 (V): H 7.947 7.947 7.638 0.309 RESID 45 (M): N 117.691 117.691 118.420 -0.729 RESID 45 (M): HA 4.118 4.118 4.171 -0.053 RESID 45 (M): C 179.207 179.207 178.950 0.257 RESID 45 (M): CA 56.677 56.677 57.978 -1.301 RESID 45 (M): CB 31.094 31.094 31.923 -0.829 RESID 45 (M): H 7.998 7.998 8.220 -0.222 RESID 46 (D): N 119.109 119.109 121.447 -2.338 RESID 46 (D): HA 4.541 4.541 4.377 0.164 RESID 46 (D): CA 56.942 56.942 57.432 -0.490 RESID 46 (D): CB 41.428 41.428 40.808 0.620 RESID 46 (D): H 7.773 7.773 8.190 -0.417 RESID 47 (E): N 118.018 118.018 118.184 -0.166 RESID 47 (E): HA 4.168 4.168 4.189 -0.021 RESID 47 (E): C 177.957 177.957 177.252 0.705 RESID 47 (E): CA 57.977 57.977 58.358 -0.380 RESID 47 (E): CB 30.403 30.403 29.555 0.848 RESID 47 (E): H 7.608 7.608 8.143 -0.535 RESID 48 (V): N 115.277 115.277 115.554 -0.277 RESID 48 (V): HA 4.105 4.105 4.333 -0.228 RESID 48 (V): CA 62.377 62.377 61.653 0.724 RESID 48 (V): CB 33.866 33.866 32.427 1.439 RESID 48 (V): H 7.508 7.508 7.813 -0.305 RESID 49 (H): N 121.222 121.222 122.514 -1.292 RESID 49 (H): HA 4.611 4.611 4.141 0.470 RESID 49 (H): CA 58.000 58.000 60.555 -2.555 RESID 49 (H): CB 29.529 29.529 30.352 -0.823 RESID 49 (H): H 8.099 8.099 7.899 0.200 RESID 50 (E): HA 4.222 4.222 4.100 0.122 RESID 50 (E): CA 57.629 57.629 58.194 -0.565 RESID 50 (E): CB 30.423 30.423 29.290 1.133 RESID 51 (E): N 119.589 119.589 118.054 1.535 RESID 51 (E): HA 4.234 4.234 4.254 -0.020 RESID 51 (E): C 176.279 176.279 178.457 -2.178 RESID 51 (E): CA 56.547 56.547 57.423 -0.876 RESID 51 (E): CB 30.581 30.581 31.017 -0.436 RESID 51 (E): H 8.121 8.121 8.218 -0.097 RESID 52 (E): N 122.410 122.410 121.009 1.401 RESID 52 (E): HA 4.310 4.310 4.058 0.252 RESID 52 (E): C 176.127 176.127 178.770 -2.643 RESID 52 (E): CA 56.508 56.508 59.373 -2.865 RESID 52 (E): CB 30.565 30.565 29.320 1.245 RESID 52 (E): H 8.412 8.412 8.532 -0.120 RESID 53 (E): N 121.407 121.407 118.614 2.793 RESID 53 (E): HA 4.294 4.294 4.039 0.255 RESID 53 (E): C 176.242 176.242 178.000 -1.758 RESID 53 (E): CA 56.607 56.607 58.619 -2.012 RESID 53 (E): CB 30.439 30.439 28.528 1.911 RESID 53 (E): H 8.361 8.361 7.973 0.388 RESID 54 (F): N 121.128 121.128 118.077 3.051 RESID 54 (F): HA 4.594 4.594 4.527 0.067 RESID 54 (F): C 176.021 176.021 176.385 -0.364 RESID 54 (F): CA 57.554 57.554 58.267 -0.713 RESID 54 (F): CB 40.192 40.192 39.486 0.706 RESID 54 (F): H 8.147 8.147 7.461 0.686 RESID 55 (A): N 126.124 126.124 120.140 5.984 RESID 55 (A): HA 4.421 4.421 4.615 -0.194 RESID 55 (A): C 177.391 177.391 177.086 0.305 RESID 55 (A): CA 52.373 52.373 52.215 0.158 RESID 55 (A): CB 19.512 19.512 21.138 -1.626 RESID 55 (A): H 8.124 8.124 8.170 -0.046 RESID 56 (V): N 119.019 119.019 122.872 -3.853 RESID 56 (V): HA 4.133 4.133 4.059 0.074 RESID 56 (V): C 176.128 176.128 174.665 1.463 RESID 56 (V): CA 62.306 62.306 63.176 -0.870 RESID 56 (V): CB 33.274 33.274 29.648 3.626 RESID 56 (V): H 7.958 7.958 8.068 -0.110 RESID 57 (E): N 124.588 124.588 125.107 -0.519 RESID 57 (E): HA 4.495 4.495 4.533 -0.038 RESID 57 (E): C 176.082 176.082 175.099 0.983 RESID 57 (E): CA 56.056 56.056 55.889 0.167 RESID 57 (E): CB 31.303 31.303 29.937 1.366 RESID 57 (E): H 8.413 8.413 8.505 -0.092 RESID 58 (G): N 110.794 110.794 108.485 2.309 RESID 58 (G): C 170.660 170.660 172.240 -1.580 RESID 58 (G): CA 44.857 44.857 44.621 0.236 RESID 58 (G): H 8.040 8.040 7.937 0.103 RESID 59 (P): HA 4.431 4.431 4.456 -0.025 RESID 59 (P): CA 63.088 63.088 62.331 0.757 RESID 59 (P): CB 32.474 32.474 32.687 -0.213 RESID 60 (L): N 120.609 120.609 119.940 0.669 RESID 60 (L): C 176.392 176.392 175.113 1.279 RESID 60 (L): CA 53.924 53.924 54.030 -0.106 RESID 60 (L): CB 45.038 45.038 45.487 -0.449 RESID 60 (L): H 8.367 8.367 7.985 0.382 RESID 61 (W): N 124.050 124.050 125.348 -1.298 RESID 61 (W): HA 4.961 4.961 4.887 0.074 RESID 61 (W): CA 56.133 56.133 56.633 -0.500 RESID 61 (W): CB 30.866 30.866 33.266 -2.400 RESID 61 (W): H 9.101 9.101 8.655 0.446 RESID 62 (I): N 121.315 121.315 121.061 0.254 RESID 62 (I): C 174.576 174.576 174.783 -0.207 RESID 62 (I): CA 60.556 60.556 59.705 0.851 RESID 62 (I): CB 40.639 40.639 40.739 -0.100 RESID 62 (I): H 7.863 7.863 8.303 -0.440 RESID 63 (Q): N 127.300 127.300 126.571 0.729 RESID 63 (Q): HA 4.534 4.534 4.647 -0.113 RESID 63 (Q): C 173.768 173.768 174.224 -0.456 RESID 63 (Q): CA 54.409 54.409 54.600 -0.191 RESID 63 (Q): CB 30.309 30.309 31.637 -1.328 RESID 63 (Q): H 8.881 8.881 9.047 -0.166 RESID 64 (V): N 123.414 123.414 125.790 -2.376 RESID 64 (V): HA 4.677 4.677 4.192 0.485 RESID 64 (V): C 174.737 174.737 175.295 -0.558 RESID 64 (V): CA 60.965 60.965 62.628 -1.663 RESID 64 (V): CB 34.420 34.420 32.573 1.847 RESID 64 (V): H 8.330 8.330 8.465 -0.135 RESID 65 (Q): N 125.152 125.152 124.656 0.496 RESID 65 (Q): HA 4.751 4.751 4.553 0.198 RESID 65 (Q): C 174.043 174.043 173.549 0.494 RESID 65 (Q): CA 54.421 54.421 53.564 0.857 RESID 65 (Q): CB 31.956 31.956 32.350 -0.394 RESID 65 (Q): H 8.938 8.938 8.899 0.039 RESID 66 (A): N 127.534 127.534 123.698 3.836 RESID 66 (A): HA 4.636 4.636 4.777 -0.141 RESID 66 (A): C 176.740 176.740 176.204 0.536 RESID 66 (A): CA 52.801 52.801 51.121 1.680 RESID 66 (A): CB 19.346 19.346 20.403 -1.057 RESID 66 (A): H 8.808 8.808 8.611 0.197 RESID 67 (L): N 124.609 124.609 122.086 2.523 RESID 67 (L): HA 4.785 4.785 4.766 0.019 RESID 67 (L): C 177.190 177.190 178.278 -1.088 RESID 67 (L): CA 53.585 53.585 53.976 -0.391 RESID 67 (L): CB 43.846 43.846 44.569 -0.723 RESID 67 (L): H 8.541 8.541 8.870 -0.329 RESID 68 (D): N 120.713 120.713 120.801 -0.088 RESID 68 (D): HA 4.430 4.430 4.491 -0.061 RESID 68 (D): C 177.319 177.319 176.906 0.413 RESID 68 (D): CA 58.090 58.090 56.718 1.372 RESID 68 (D): CB 40.915 40.915 41.124 -0.209 RESID 68 (D): H 8.539 8.539 8.777 -0.238 RESID 69 (K): HA 4.602 4.602 4.423 0.179 RESID 69 (K): C 176.282 176.282 174.342 1.940 RESID 69 (K): CA 55.817 55.817 54.851 0.966 RESID 69 (K): CB 33.563 33.563 32.533 1.030 RESID 70 (G): N 110.325 110.325 105.870 4.455 RESID 70 (G): C 169.572 169.572 171.367 -1.795 RESID 70 (G): CA 45.365 45.365 45.483 -0.118 RESID 70 (G): H 6.977 6.977 7.131 -0.154 RESID 71 (L): N 116.716 116.716 118.888 -2.172 RESID 71 (L): HA 5.016 5.016 5.115 -0.099 RESID 71 (L): C 174.299 174.299 175.253 -0.954 RESID 71 (L): CA 53.057 53.057 54.389 -1.332 RESID 71 (L): CB 45.892 45.892 46.696 -0.804 RESID 71 (L): H 8.032 8.032 8.536 -0.504 RESID 72 (E): N 120.507 120.507 121.815 -1.308 RESID 72 (E): HA 4.966 4.966 5.155 -0.189 RESID 72 (E): C 174.588 174.588 175.376 -0.788 RESID 72 (E): CA 55.034 55.034 55.672 -0.638 RESID 72 (E): CB 33.392 33.392 32.187 1.205 RESID 72 (E): H 8.739 8.739 8.607 0.132 RESID 73 (I): N 127.226 127.226 122.434 4.792 RESID 73 (I): HA 4.526 4.526 4.587 -0.061 RESID 73 (I): C 173.786 173.786 174.490 -0.704 RESID 73 (I): CA 60.428 60.428 59.749 0.679 RESID 73 (I): CB 39.105 39.105 40.003 -0.898 RESID 73 (I): H 8.755 8.755 8.797 -0.042 RESID 74 (I): N 126.107 126.107 127.940 -1.833 RESID 74 (I): HA 4.666 4.666 4.475 0.191 RESID 74 (I): C 175.304 175.304 175.002 0.302 RESID 74 (I): CA 60.808 60.808 60.100 0.708 RESID 74 (I): CB 40.432 40.432 39.321 1.111 RESID 74 (I): H 8.691 8.691 8.762 -0.071 RESID 75 (V): N 128.967 128.967 124.068 4.899 RESID 75 (V): HA 4.605 4.605 5.189 -0.584 RESID 75 (V): C 174.187 174.187 174.943 -0.756 RESID 75 (V): CA 61.420 61.420 60.288 1.131 RESID 75 (V): CB 33.645 33.645 35.050 -1.405 RESID 75 (V): H 9.178 9.178 9.296 -0.118 RESID 76 (T): HA 5.743 5.743 5.127 0.616 RESID 76 (T): CA 59.957 59.957 59.286 0.671 RESID 76 (T): CB 71.833 71.833 71.753 0.080 RESID 77 (K): N 124.204 124.204 122.723 1.481 RESID 77 (K): HA 4.588 4.588 5.011 -0.423 RESID 77 (K): CA 55.751 55.751 54.988 0.763 RESID 77 (K): CB 33.947 33.947 36.433 -2.486 RESID 77 (K): H 8.688 8.688 8.523 0.165 RESID 78 (A): N 125.102 125.102 123.105 1.997 RESID 78 (A): HA 3.976 3.976 4.219 -0.243 RESID 78 (A): C 176.776 176.776 176.835 -0.059 RESID 78 (A): CA 52.431 52.431 52.343 0.088 RESID 78 (A): CB 19.542 19.542 19.460 0.082 RESID 78 (A): H 8.137 8.137 8.510 -0.373 RESID 79 (Q): HA 4.085 4.085 2.907 1.178 RESID 79 (Q): CA 55.540 55.540 55.304 0.236 RESID 79 (Q): CB 29.617 29.617 28.690 0.927 RESID 80 (L): HA 4.295 4.295 4.202 0.093 RESID 80 (L): CA 55.034 55.034 56.969 -1.935 RESID 80 (L): CB 42.320 42.320 42.363 -0.043 RESID 81 (S): N 116.580 116.580 112.754 3.826 RESID 81 (S): HA 4.291 4.291 4.424 -0.133 RESID 81 (S): C 174.770 174.770 174.645 0.125 RESID 81 (S): CA 58.674 58.674 57.704 0.970 RESID 81 (S): CB 63.931 63.931 61.392 2.539 RESID 81 (S): H 8.214 8.214 8.208 0.006 RESID 82 (K): N 122.968 122.968 121.354 1.614 RESID 82 (K): HA 4.283 4.283 4.020 0.263 RESID 82 (K): C 176.222 176.222 176.437 -0.215 RESID 82 (K): CA 56.542 56.542 58.312 -1.770 RESID 82 (K): CB 32.941 32.941 32.756 0.185 RESID 82 (K): H 8.255 8.255 7.942 0.313 RESID 83 (D): N 120.305 120.305 114.054 6.251 RESID 83 (D): HA 4.546 4.546 4.696 -0.150 RESID 83 (D): C 176.527 176.527 174.277 2.250 RESID 83 (D): CA 54.864 54.864 53.377 1.487 RESID 83 (D): CB 41.156 41.156 43.387 -2.231 RESID 83 (D): H 8.158 8.158 7.890 0.268 RESID 84 (L): N 121.499 121.499 119.807 1.692 RESID 84 (L): HA 4.183 4.183 4.554 -0.371 RESID 84 (L): C 177.585 177.585 177.641 -0.056 RESID 84 (L): CA 56.042 56.042 56.686 -0.644 RESID 84 (L): CB 42.379 42.379 43.954 -1.575 RESID 84 (L): H 7.955 7.955 8.324 -0.369 RESID 85 (D): N 119.668 119.668 122.034 -2.366 RESID 85 (D): HA 4.500 4.500 4.460 0.040 RESID 85 (D): C 176.445 176.445 177.618 -1.173 RESID 85 (D): CA 55.143 55.143 56.166 -1.023 RESID 85 (D): CB 41.116 41.116 41.181 -0.065 RESID 85 (D): H 8.207 8.207 8.232 -0.025 RESID 86 (K): N 119.760 119.760 121.165 -1.405 RESID 86 (K): HA 4.253 4.253 4.479 -0.226 RESID 86 (K): C 176.336 176.336 175.973 0.363 RESID 86 (K): CA 56.519 56.519 54.727 1.792 RESID 86 (K): CB 33.072 33.072 31.235 1.837 RESID 86 (K): H 7.843 7.843 8.634 -0.791 RESID 87 (L): N 122.086 122.086 119.930 2.156 RESID 87 (L): HA 4.309 4.309 4.347 -0.038 RESID 87 (L): C 176.952 176.952 176.407 0.545 RESID 87 (L): CA 55.369 55.369 56.219 -0.850 RESID 87 (L): CB 42.407 42.407 41.889 0.518 RESID 87 (L): H 8.008 8.008 7.536 0.472 RESID 88 (V): N 122.409 122.409 118.170 4.239 RESID 88 (V): HA 4.374 4.374 4.642 -0.268 RESID 88 (V): C 174.225 174.225 173.922 0.303 RESID 88 (V): CA 59.992 59.992 59.584 0.409 RESID 88 (V): CB 32.946 32.946 31.210 1.736 RESID 88 (V): H 7.919 7.919 8.132 -0.213 RESID 89 (P): HA 4.370 4.370 4.542 -0.172 RESID 89 (P): C 176.035 176.035 176.821 -0.786 RESID 89 (P): CA 63.592 63.592 62.972 0.620 RESID 89 (P): CB 32.218 32.218 32.151 0.067 N HA C CA CB H RESID 3 (I): -1.190 0.387 -1.970 -0.582 2.514 0.212 RESID 4 (E): 0.582 -0.050 -0.176 0.125 -0.309 0.004 RESID 5 (R): 1.682 0.126 0.117 0.165 -0.458 0.057 RESID 6 (I): 2.705 -0.131 -0.773 0.970 -0.101 -0.325 RESID 7 (N): -1.852 -0.169 -0.650 0.020 -1.677 0.173 RESID 8 (E): 1.211 0.265 0.778 0.125 1.487 0.388 RESID 9 (H): -3.156 0.533 ----- -1.884 2.460 0.192 RESID 10 (T): 1.888 0.551 -0.173 0.155 0.851 -1.277 RESID 11 (V): 5.303 -0.258 -1.302 0.697 0.290 -0.244 RESID 12 (K): 5.253 0.115 -1.595 -0.109 0.505 -0.184 RESID 13 (F): 10.387 -0.290 -0.929 0.270 -0.478 0.068 RESID 14 (Y): 0.094 -0.181 0.995 0.211 -1.303 -0.270 RESID 15 (M): -0.915 -0.308 -0.008 -0.330 1.838 -0.380 RESID 16 (S): -2.510 0.092 -0.499 -0.882 1.170 0.594 RESID 17 (Y): -3.830 0.089 0.601 1.736 -0.450 0.018 RESID 18 (G): 0.710 ----- -0.373 1.106 ----- -0.153 RESID 19 (D): 0.888 -0.074 0.623 0.079 -0.155 -0.220 RESID 20 (I): -1.332 -0.196 0.070 1.466 0.712 0.503 RESID 21 (E): 0.333 0.458 2.880 -0.249 0.175 -0.244 RESID 22 (D): 3.247 0.074 -0.109 0.996 -0.076 0.811 RESID 23 (R): -0.723 0.260 -0.552 0.074 0.278 -0.192 RESID 24 (G): 1.318 ----- -0.271 0.489 ----- 0.352 RESID 25 (F): -1.688 -0.172 -0.468 1.062 1.760 0.012 RESID 26 (D): 3.138 -0.040 0.185 0.684 -0.204 0.419 RESID 27 (R): 1.053 -0.140 -1.310 0.631 -0.514 0.358 RESID 28 (E): -0.574 -0.360 -0.314 0.062 0.236 -0.078 RESID 29 (E): -2.058 -0.090 -0.626 -0.197 1.350 -0.535 RESID 30 (I): -3.198 0.015 -1.719 -3.253 -0.731 -0.857 RESID 31 (W): 0.797 -0.121 1.544 1.757 0.441 0.316 RESID 32 (Y): -1.660 0.092 0.513 0.987 1.209 0.377 RESID 33 (N): 1.428 0.050 -0.057 -0.654 -0.508 0.640 RESID 34 (R): -0.228 0.297 0.997 -1.742 -0.888 -0.070 RESID 35 (E): 2.334 -0.181 1.561 1.301 0.714 -0.468 RESID 36 (R): 1.384 0.357 0.248 2.863 0.084 -0.341 RESID 37 (S): -2.681 -0.241 2.051 0.853 -0.516 0.472 RESID 38 (E): -1.272 -0.494 -1.519 0.452 -0.400 -0.674 RESID 39 (E): -0.720 0.109 1.262 0.999 1.537 -0.008 RESID 40 (L): -0.925 -0.103 -0.861 0.634 -1.076 0.007 RESID 41 (F): 0.957 -0.375 -1.573 -0.678 -0.281 0.605 RESID 42 (W): -1.842 -0.103 0.233 -1.142 0.099 -0.598 RESID 43 (E): 1.989 0.050 0.328 0.906 0.305 0.040 RESID 44 (V): 2.522 -0.217 0.795 1.305 0.647 0.309 RESID 45 (M): -0.729 -0.053 0.257 -1.301 -0.829 -0.222 RESID 46 (D): -2.338 0.164 ----- -0.490 0.620 -0.417 RESID 47 (E): -0.166 -0.021 0.705 -0.380 0.848 -0.535 RESID 48 (V): -0.277 -0.228 ----- 0.724 1.439 -0.305 RESID 49 (H): -1.292 0.470 ----- -2.555 -0.823 0.200 RESID 50 (E): ----- 0.122 ----- -0.565 1.133 ----- RESID 51 (E): 1.535 -0.020 -2.178 -0.876 -0.436 -0.097 RESID 52 (E): 1.401 0.252 -2.643 -2.865 1.245 -0.120 RESID 53 (E): 2.793 0.255 -1.758 -2.012 1.911 0.388 RESID 54 (F): 3.051 0.067 -0.364 -0.713 0.706 0.686 RESID 55 (A): 5.984 -0.194 0.305 0.158 -1.626 -0.046 RESID 56 (V): -3.853 0.074 1.463 -0.870 3.626 -0.110 RESID 57 (E): -0.519 -0.038 0.983 0.167 1.366 -0.092 RESID 58 (G): 2.309 ----- -1.580 0.236 ----- 0.103 RESID 59 (P): ----- -0.025 ----- 0.757 -0.213 ----- RESID 60 (L): 0.669 ----- 1.279 -0.106 -0.449 0.382 RESID 61 (W): -1.298 0.074 ----- -0.500 -2.400 0.446 RESID 62 (I): 0.254 ----- -0.207 0.851 -0.100 -0.440 RESID 63 (Q): 0.729 -0.113 -0.456 -0.191 -1.328 -0.166 RESID 64 (V): -2.376 0.485 -0.558 -1.663 1.847 -0.135 RESID 65 (Q): 0.496 0.198 0.494 0.857 -0.394 0.039 RESID 66 (A): 3.836 -0.141 0.536 1.680 -1.057 0.197 RESID 67 (L): 2.523 0.019 -1.088 -0.391 -0.723 -0.329 RESID 68 (D): -0.088 -0.061 0.413 1.372 -0.209 -0.238 RESID 69 (K): ----- 0.179 1.940 0.966 1.030 ----- RESID 70 (G): 4.455 ----- -1.795 -0.118 ----- -0.154 RESID 71 (L): -2.172 -0.099 -0.954 -1.332 -0.804 -0.504 RESID 72 (E): -1.308 -0.189 -0.788 -0.638 1.205 0.132 RESID 73 (I): 4.792 -0.061 -0.704 0.679 -0.898 -0.042 RESID 74 (I): -1.833 0.191 0.302 0.708 1.111 -0.071 RESID 75 (V): 4.899 -0.584 -0.756 1.131 -1.405 -0.118 RESID 76 (T): ----- 0.616 ----- 0.671 0.080 ----- RESID 77 (K): 1.481 -0.423 ----- 0.763 -2.486 0.165 RESID 78 (A): 1.997 -0.243 -0.059 0.088 0.082 -0.373 RESID 79 (Q): ----- 1.178 ----- 0.236 0.927 ----- RESID 80 (L): ----- 0.093 ----- -1.935 -0.043 ----- RESID 81 (S): 3.826 -0.133 0.125 0.970 2.539 0.006 RESID 82 (K): 1.614 0.263 -0.215 -1.770 0.185 0.313 RESID 83 (D): 6.251 -0.150 2.250 1.487 -2.231 0.268 RESID 84 (L): 1.692 -0.371 -0.056 -0.644 -1.575 -0.369 RESID 85 (D): -2.366 0.040 -1.173 -1.023 -0.065 -0.025 RESID 86 (K): -1.405 -0.226 0.363 1.792 1.837 -0.791 RESID 87 (L): 2.156 -0.038 0.545 -0.850 0.518 0.472 RESID 88 (V): 4.239 -0.268 0.303 0.409 1.736 -0.213 RESID 89 (P): ----- -0.172 -0.786 0.620 0.067 ----- DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 81 Average Difference: -0.769 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 89 Average Difference: 0.011 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 77 Average Difference: 0.116 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 88 Average Difference: -0.066 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 84 Average Difference: -0.229 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 81 Average Difference: 0.029 +/- 0.378 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.416 2.536 RESID 2 (E): HA 4.681 4.681 4.829 -0.148 RESID 2 (E): C 174.704 174.704 175.276 -0.572 RESID 2 (E): CA 55.866 55.866 55.636 0.230 RESID 2 (E): CB 32.406 32.406 30.491 1.915 RESID 2 (E): H 8.571 8.571 8.883 -0.312 RESID 3 (I): N 121.558 121.558 123.838 -2.280 RESID 3 (I): HA 4.712 4.712 4.475 0.237 RESID 3 (I): C 174.736 174.736 176.400 -1.664 RESID 3 (I): CA 60.277 60.277 61.323 -1.046 RESID 3 (I): CB 40.861 40.861 39.126 1.735 RESID 3 (I): H 8.565 8.565 8.414 0.151 RESID 4 (E): N 126.319 126.319 126.254 0.065 RESID 4 (E): HA 4.561 4.561 4.697 -0.136 RESID 4 (E): C 174.708 174.708 174.697 0.011 RESID 4 (E): CA 55.228 55.228 54.730 0.498 RESID 4 (E): CB 33.009 33.009 33.315 -0.306 RESID 4 (E): H 9.153 9.153 9.018 0.135 RESID 5 (R): N 127.727 127.727 125.129 2.598 RESID 5 (R): HA 4.560 4.560 4.634 -0.074 RESID 5 (R): C 175.807 175.807 176.316 -0.509 RESID 5 (R): CA 55.123 55.123 54.779 0.344 RESID 5 (R): CB 29.653 29.653 29.974 -0.322 RESID 5 (R): H 9.002 9.002 8.797 0.205 RESID 6 (I): N 129.149 129.149 126.212 2.937 RESID 6 (I): HA 3.904 3.904 3.822 0.082 RESID 6 (I): C 176.468 176.468 176.517 -0.049 RESID 6 (I): CA 62.971 62.971 62.948 0.023 RESID 6 (I): CB 38.162 38.162 37.760 0.402 RESID 6 (I): H 8.030 8.030 8.472 -0.442 RESID 7 (N): N 112.808 112.808 115.592 -2.784 RESID 7 (N): HA 4.559 4.559 4.801 -0.242 RESID 7 (N): C 175.254 175.254 173.669 1.585 RESID 7 (N): CA 52.853 52.853 51.937 0.916 RESID 7 (N): CB 38.275 38.275 39.200 -0.925 RESID 7 (N): H 8.147 8.147 7.766 0.381 RESID 8 (E): N 121.087 121.087 117.252 3.835 RESID 8 (E): HA 4.050 4.050 4.015 0.035 RESID 8 (E): C 176.486 176.486 175.972 0.514 RESID 8 (E): CA 59.802 59.802 57.632 2.170 RESID 8 (E): CB 29.451 29.451 29.468 -0.017 RESID 8 (E): H 8.770 8.770 8.533 0.237 RESID 9 (H): N 113.719 113.719 115.222 -1.503 RESID 9 (H): HA 4.965 4.965 4.841 0.124 RESID 9 (H): CA 55.805 55.805 56.328 -0.523 RESID 9 (H): CB 32.984 32.984 32.647 0.337 RESID 9 (H): H 7.921 7.921 8.362 -0.441 RESID 10 (T): N 116.218 116.218 117.895 -1.677 RESID 10 (T): HA 5.736 5.736 5.061 0.675 RESID 10 (T): C 173.396 173.396 173.660 -0.264 RESID 10 (T): CA 62.820 62.820 63.564 -0.744 RESID 10 (T): CB 71.465 71.465 69.653 1.812 RESID 10 (T): H 7.349 7.349 8.879 -1.530 RESID 11 (V): N 124.880 124.880 119.829 5.051 RESID 11 (V): HA 4.857 4.857 4.811 0.046 RESID 11 (V): C 172.156 172.156 173.527 -1.371 RESID 11 (V): CA 59.876 59.876 59.170 0.706 RESID 11 (V): CB 35.986 35.986 34.900 1.086 RESID 11 (V): H 9.043 9.043 9.167 -0.124 RESID 12 (K): N 124.164 124.164 119.414 4.750 RESID 12 (K): HA 5.584 5.584 5.502 0.082 RESID 12 (K): C 173.380 173.380 174.943 -1.563 RESID 12 (K): CA 54.205 54.205 54.630 -0.425 RESID 12 (K): CB 37.457 37.457 36.885 0.572 RESID 12 (K): H 8.884 8.884 8.180 0.704 RESID 13 (F): N 124.228 124.228 114.029 10.199 RESID 13 (F): HA 5.328 5.328 5.498 -0.170 RESID 13 (F): C 172.237 172.237 172.854 -0.617 RESID 13 (F): CA 55.986 55.986 56.011 -0.026 RESID 13 (F): CB 41.916 41.916 42.076 -0.160 RESID 13 (F): H 8.989 8.989 8.978 0.011 RESID 14 (Y): N 121.263 121.263 121.415 -0.152 RESID 14 (Y): HA 5.387 5.387 5.448 -0.061 RESID 14 (Y): C 174.713 174.713 173.622 1.091 RESID 14 (Y): CA 55.953 55.953 55.729 0.224 RESID 14 (Y): CB 41.508 41.508 42.429 -0.921 RESID 14 (Y): H 8.670 8.670 8.891 -0.221 RESID 15 (M): N 124.869 124.869 126.698 -1.829 RESID 15 (M): HA 4.417 4.417 4.717 -0.300 RESID 15 (M): C 173.614 173.614 173.667 -0.053 RESID 15 (M): CA 54.305 54.305 54.213 0.092 RESID 15 (M): CB 37.439 37.439 35.815 1.624 RESID 15 (M): H 7.927 7.927 8.659 -0.732 RESID 16 (S): N 120.626 120.626 123.129 -2.503 RESID 16 (S): HA 4.396 4.396 4.240 0.156 RESID 16 (S): C 175.508 175.508 175.970 -0.462 RESID 16 (S): CA 57.637 57.637 58.485 -0.848 RESID 16 (S): CB 65.033 65.033 63.822 1.212 RESID 16 (S): H 9.061 9.061 8.458 0.603 RESID 17 (Y): N 119.917 119.917 123.875 -3.958 RESID 17 (Y): HA 4.360 4.360 4.187 0.173 RESID 17 (Y): C 178.684 178.684 178.077 0.607 RESID 17 (Y): CA 61.956 61.956 60.069 1.887 RESID 17 (Y): CB 36.989 36.989 37.412 -0.423 RESID 17 (Y): H 8.411 8.411 8.530 -0.119 RESID 18 (G): N 107.011 107.011 105.854 1.157 RESID 18 (G): C 175.454 175.454 175.882 -0.428 RESID 18 (G): CA 47.446 47.446 46.477 0.969 RESID 18 (G): H 8.534 8.534 8.766 -0.232 RESID 19 (D): N 122.947 122.947 121.995 0.952 RESID 19 (D): HA 4.392 4.392 4.477 -0.085 RESID 19 (D): C 179.020 179.020 178.264 0.756 RESID 19 (D): CA 57.443 57.443 57.208 0.235 RESID 19 (D): CB 40.914 40.914 41.052 -0.138 RESID 19 (D): H 7.788 7.788 7.865 -0.077 RESID 20 (I): N 119.114 119.114 120.410 -1.296 RESID 20 (I): HA 3.528 3.528 3.677 -0.149 RESID 20 (I): C 177.939 177.939 177.829 0.110 RESID 20 (I): CA 66.310 66.310 64.743 1.567 RESID 20 (I): CB 38.886 38.886 38.166 0.721 RESID 20 (I): H 7.762 7.762 7.392 0.370 RESID 21 (E): N 119.999 119.999 119.998 0.001 RESID 21 (E): HA 4.582 4.582 4.169 0.413 RESID 21 (E): C 181.888 181.888 179.140 2.748 RESID 21 (E): CA 59.207 59.207 59.551 -0.344 RESID 21 (E): CB 29.414 29.414 29.251 0.163 RESID 21 (E): H 8.113 8.113 8.489 -0.376 RESID 22 (D): N 122.667 122.667 119.560 3.107 RESID 22 (D): HA 4.474 4.474 4.470 0.004 RESID 22 (D): C 178.184 178.184 178.401 -0.217 RESID 22 (D): CA 57.335 57.335 56.412 0.923 RESID 22 (D): CB 40.867 40.867 41.005 -0.138 RESID 22 (D): H 8.699 8.699 8.008 0.691 RESID 23 (R): N 116.862 116.862 117.345 -0.483 RESID 23 (R): HA 4.344 4.344 4.372 -0.028 RESID 23 (R): C 176.101 176.101 177.242 -1.141 RESID 23 (R): CA 56.652 56.652 56.684 -0.032 RESID 23 (R): CB 30.797 30.797 30.668 0.130 RESID 23 (R): H 7.380 7.380 7.736 -0.356 RESID 24 (G): N 106.318 106.318 105.904 0.414 RESID 24 (G): C 174.117 174.117 174.785 -0.668 RESID 24 (G): CA 45.493 45.493 45.453 0.040 RESID 24 (G): H 8.004 8.004 7.890 0.114 RESID 25 (F): N 118.274 118.274 120.564 -2.290 RESID 25 (F): HA 4.622 4.622 4.575 0.047 RESID 25 (F): C 174.127 174.127 174.347 -0.220 RESID 25 (F): CA 56.930 56.930 57.046 -0.116 RESID 25 (F): CB 41.871 41.871 39.867 2.004 RESID 25 (F): H 7.550 7.550 8.156 -0.606 RESID 26 (D): N 121.320 121.320 117.527 3.793 RESID 26 (D): HA 4.894 4.894 4.903 -0.009 RESID 26 (D): C 177.370 177.370 177.252 0.118 RESID 26 (D): CA 53.107 53.107 52.510 0.597 RESID 26 (D): CB 44.066 44.066 43.663 0.403 RESID 26 (D): H 8.891 8.891 8.396 0.495 RESID 27 (R): N 124.100 124.100 124.194 -0.094 RESID 27 (R): HA 3.842 3.842 3.723 0.119 RESID 27 (R): C 176.201 176.201 177.673 -1.472 RESID 27 (R): CA 59.857 59.857 58.946 0.911 RESID 27 (R): CB 29.675 29.675 29.925 -0.250 RESID 27 (R): H 9.033 9.033 8.663 0.370 RESID 28 (E): N 118.451 118.451 118.806 -0.355 RESID 28 (E): HA 4.037 4.037 4.157 -0.120 RESID 28 (E): C 178.889 178.889 178.716 0.173 RESID 28 (E): CA 59.255 59.255 59.152 0.103 RESID 28 (E): CB 29.450 29.450 29.731 -0.281 RESID 28 (E): H 8.362 8.362 8.366 -0.004 RESID 29 (E): N 118.302 118.302 120.185 -1.883 RESID 29 (E): HA 4.085 4.085 4.165 -0.080 RESID 29 (E): C 178.137 178.137 179.050 -0.913 RESID 29 (E): CA 58.960 58.960 59.230 -0.270 RESID 29 (E): CB 30.452 30.452 29.183 1.269 RESID 29 (E): H 7.821 7.821 7.845 -0.024 RESID 30 (I): N 115.456 115.456 117.914 -2.458 RESID 30 (I): HA 3.627 3.627 3.903 -0.276 RESID 30 (I): C 176.229 176.229 178.510 -2.281 RESID 30 (I): CA 62.063 62.063 64.948 -2.885 RESID 30 (I): CB 35.940 35.940 37.089 -1.149 RESID 30 (I): H 7.363 7.363 8.246 -0.883 RESID 31 (W): N 116.714 116.714 118.240 -1.526 RESID 31 (W): HA 4.150 4.150 4.274 -0.124 RESID 31 (W): C 178.092 178.092 177.210 0.882 RESID 31 (W): CA 59.618 59.618 58.147 1.471 RESID 31 (W): CB 29.628 29.628 29.207 0.421 RESID 31 (W): H 7.410 7.410 7.058 0.352 RESID 32 (Y): N 112.769 112.769 113.161 -0.392 RESID 32 (Y): HA 4.766 4.766 4.760 0.006 RESID 32 (Y): C 175.767 175.767 175.164 0.603 RESID 32 (Y): CA 58.632 58.632 57.372 1.260 RESID 32 (Y): CB 40.222 40.222 38.921 1.301 RESID 32 (Y): H 7.577 7.577 7.381 0.196 RESID 33 (N): N 120.521 120.521 119.624 0.897 RESID 33 (N): HA 5.048 5.048 5.090 -0.042 RESID 33 (N): C 174.851 174.851 174.699 0.152 RESID 33 (N): CA 52.320 52.320 53.046 -0.726 RESID 33 (N): CB 39.213 39.213 40.028 -0.815 RESID 33 (N): H 8.364 8.364 8.005 0.359 RESID 34 (R): N 126.163 126.163 125.859 0.304 RESID 34 (R): HA 4.185 4.185 3.987 0.198 RESID 34 (R): C 178.509 178.509 177.235 1.274 RESID 34 (R): CA 58.504 58.504 59.439 -0.935 RESID 34 (R): CB 29.493 29.493 30.616 -1.123 RESID 34 (R): H 8.830 8.830 9.067 -0.237 RESID 35 (E): N 118.994 118.994 115.571 3.423 RESID 35 (E): HA 4.160 4.160 4.393 -0.233 RESID 35 (E): C 179.839 179.839 177.957 1.882 RESID 35 (E): CA 60.191 60.191 58.170 2.021 RESID 35 (E): CB 29.433 29.433 29.013 0.420 RESID 35 (E): H 8.380 8.380 8.658 -0.278 RESID 36 (R): N 119.197 119.197 120.590 -1.393 RESID 36 (R): HA 4.400 4.400 4.587 -0.187 RESID 36 (R): C 178.217 178.217 178.713 -0.496 RESID 36 (R): CA 57.394 57.394 56.576 0.818 RESID 36 (R): CB 29.535 29.535 29.957 -0.422 RESID 36 (R): H 7.686 7.686 7.765 -0.079 RESID 37 (S): N 114.607 114.607 115.679 -1.072 RESID 37 (S): HA 3.899 3.899 4.247 -0.348 RESID 37 (S): C 178.298 178.298 176.292 2.006 RESID 37 (S): CA 62.455 62.455 61.768 0.687 RESID 37 (S): CB 62.542 62.542 63.006 -0.464 RESID 37 (S): H 8.282 8.282 8.579 -0.297 RESID 38 (E): N 121.063 121.063 122.638 -1.575 RESID 38 (E): HA 3.756 3.756 4.267 -0.511 RESID 38 (E): C 177.182 177.182 178.833 -1.651 RESID 38 (E): CA 60.298 60.298 59.481 0.817 RESID 38 (E): CB 29.274 29.274 29.541 -0.267 RESID 38 (E): H 7.849 7.849 8.588 -0.739 RESID 39 (E): N 119.119 119.119 119.182 -0.063 RESID 39 (E): HA 4.229 4.229 4.240 -0.011 RESID 39 (E): C 179.781 179.781 179.052 0.729 RESID 39 (E): CA 60.172 60.172 58.883 1.289 RESID 39 (E): CB 30.059 30.059 29.005 1.054 RESID 39 (E): H 7.686 7.686 8.037 -0.351 RESID 40 (L): N 120.164 120.164 120.414 -0.250 RESID 40 (L): HA 3.692 3.692 3.715 -0.023 RESID 40 (L): C 177.155 177.155 177.879 -0.724 RESID 40 (L): CA 58.264 58.264 58.317 -0.053 RESID 40 (L): CB 40.449 40.449 41.434 -0.986 RESID 40 (L): H 7.739 7.739 7.825 -0.086 RESID 41 (F): N 118.207 118.207 117.199 1.008 RESID 41 (F): HA 3.805 3.805 4.145 -0.340 RESID 41 (F): C 176.387 176.387 177.716 -1.329 RESID 41 (F): CA 61.364 61.364 61.773 -0.409 RESID 41 (F): CB 38.069 38.069 38.106 -0.037 RESID 41 (F): H 7.825 7.825 7.427 0.398 RESID 42 (W): N 117.448 117.448 118.590 -1.142 RESID 42 (W): HA 4.124 4.124 4.222 -0.098 RESID 42 (W): C 179.071 179.071 178.444 0.627 RESID 42 (W): CA 60.079 60.079 60.683 -0.604 RESID 42 (W): CB 29.454 29.454 29.269 0.185 RESID 42 (W): H 8.266 8.266 8.777 -0.511 RESID 43 (E): N 120.573 120.573 119.880 0.693 RESID 43 (E): HA 4.159 4.159 4.102 0.057 RESID 43 (E): C 179.556 179.556 178.778 0.778 RESID 43 (E): CA 60.181 60.181 59.144 1.037 RESID 43 (E): CB 29.502 29.502 29.100 0.402 RESID 43 (E): H 7.918 7.918 7.665 0.253 RESID 44 (V): N 119.502 119.502 120.008 -0.506 RESID 44 (V): HA 3.445 3.445 3.467 -0.022 RESID 44 (V): C 178.356 178.356 177.409 0.947 RESID 44 (V): CA 66.390 66.390 65.938 0.452 RESID 44 (V): CB 31.220 31.220 31.249 -0.029 RESID 44 (V): H 7.947 7.947 7.805 0.142 RESID 45 (M): N 117.691 117.691 118.702 -1.011 RESID 45 (M): HA 4.118 4.118 4.127 -0.009 RESID 45 (M): C 179.207 179.207 177.846 1.361 RESID 45 (M): CA 56.677 56.677 57.212 -0.535 RESID 45 (M): CB 31.094 31.094 31.780 -0.686 RESID 45 (M): H 7.998 7.998 8.474 -0.476 RESID 46 (D): N 119.109 119.109 119.087 0.022 RESID 46 (D): HA 4.541 4.541 4.281 0.260 RESID 46 (D): CA 56.942 56.942 57.588 -0.646 RESID 46 (D): CB 41.428 41.428 41.009 0.419 RESID 46 (D): H 7.773 7.773 7.771 0.002 RESID 47 (E): N 118.018 118.018 118.490 -0.472 RESID 47 (E): HA 4.168 4.168 4.101 0.067 RESID 47 (E): C 177.957 177.957 178.245 -0.288 RESID 47 (E): CA 57.977 57.977 58.814 -0.837 RESID 47 (E): CB 30.403 30.403 29.421 0.982 RESID 47 (E): H 7.608 7.608 7.757 -0.149 RESID 48 (V): N 115.277 115.277 117.320 -2.043 RESID 48 (V): HA 4.105 4.105 3.909 0.196 RESID 48 (V): CA 62.377 62.377 64.039 -1.662 RESID 48 (V): CB 33.866 33.866 31.405 2.461 RESID 48 (V): H 7.508 7.508 7.101 0.407 RESID 49 (H): N 121.222 121.222 121.437 -0.215 RESID 49 (H): HA 4.611 4.611 4.157 0.454 RESID 49 (H): CA 58.000 58.000 59.810 -1.810 RESID 49 (H): CB 29.529 29.529 29.828 -0.299 RESID 49 (H): H 8.099 8.099 8.086 0.013 RESID 50 (E): HA 4.222 4.222 4.273 -0.051 RESID 50 (E): CA 57.629 57.629 58.446 -0.816 RESID 50 (E): CB 30.423 30.423 29.422 1.001 RESID 51 (E): N 119.589 119.589 115.745 3.844 RESID 51 (E): HA 4.234 4.234 4.391 -0.157 RESID 51 (E): C 176.279 176.279 176.177 0.102 RESID 51 (E): CA 56.547 56.547 57.320 -0.773 RESID 51 (E): CB 30.581 30.581 30.041 0.540 RESID 51 (E): H 8.121 8.121 8.095 0.026 RESID 52 (E): N 122.410 122.410 116.428 5.982 RESID 52 (E): HA 4.310 4.310 4.133 0.177 RESID 52 (E): C 176.127 176.127 176.537 -0.410 RESID 52 (E): CA 56.508 56.508 56.302 0.206 RESID 52 (E): CB 30.565 30.565 31.727 -1.162 RESID 52 (E): H 8.412 8.412 7.693 0.719 RESID 53 (E): N 121.407 121.407 120.073 1.334 RESID 53 (E): HA 4.294 4.294 3.886 0.408 RESID 53 (E): C 176.242 176.242 177.109 -0.867 RESID 53 (E): CA 56.607 56.607 58.724 -2.117 RESID 53 (E): CB 30.439 30.439 28.858 1.581 RESID 53 (E): H 8.361 8.361 7.885 0.476 RESID 54 (F): N 121.128 121.128 111.827 9.301 RESID 54 (F): HA 4.594 4.594 4.954 -0.360 RESID 54 (F): C 176.021 176.021 174.231 1.790 RESID 54 (F): CA 57.554 57.554 55.880 1.675 RESID 54 (F): CB 40.192 40.192 38.589 1.603 RESID 54 (F): H 8.147 8.147 6.958 1.189 RESID 55 (A): N 126.124 126.124 122.840 3.284 RESID 55 (A): HA 4.421 4.421 4.630 -0.209 RESID 55 (A): C 177.391 177.391 177.987 -0.596 RESID 55 (A): CA 52.373 52.373 52.601 -0.228 RESID 55 (A): CB 19.512 19.512 20.340 -0.828 RESID 55 (A): H 8.124 8.124 8.140 -0.016 RESID 56 (V): N 119.019 119.019 116.794 2.225 RESID 56 (V): HA 4.133 4.133 3.826 0.307 RESID 56 (V): C 176.128 176.128 176.592 -0.464 RESID 56 (V): CA 62.306 62.306 64.270 -1.964 RESID 56 (V): CB 33.274 33.274 31.594 1.680 RESID 56 (V): H 7.958 7.958 8.020 -0.062 RESID 57 (E): N 124.588 124.588 118.125 6.463 RESID 57 (E): HA 4.495 4.495 4.145 0.350 RESID 57 (E): C 176.082 176.082 177.109 -1.027 RESID 57 (E): CA 56.056 56.056 57.368 -1.312 RESID 57 (E): CB 31.303 31.303 28.890 2.413 RESID 57 (E): H 8.413 8.413 8.250 0.163 RESID 58 (G): N 110.794 110.794 110.255 0.539 RESID 58 (G): C 170.660 170.660 172.973 -2.313 RESID 58 (G): CA 44.857 44.857 43.574 1.283 RESID 58 (G): H 8.040 8.040 7.812 0.228 RESID 59 (P): HA 4.431 4.431 4.362 0.069 RESID 59 (P): CA 63.088 63.088 63.007 0.082 RESID 59 (P): CB 32.474 32.474 32.935 -0.461 RESID 60 (L): N 120.609 120.609 118.904 1.705 RESID 60 (L): C 176.392 176.392 175.211 1.181 RESID 60 (L): CA 53.924 53.924 54.301 -0.377 RESID 60 (L): CB 45.038 45.038 45.261 -0.223 RESID 60 (L): H 8.367 8.367 7.894 0.473 RESID 61 (W): N 124.050 124.050 122.897 1.153 RESID 61 (W): HA 4.961 4.961 4.866 0.095 RESID 61 (W): CA 56.133 56.133 56.896 -0.763 RESID 61 (W): CB 30.866 30.866 33.275 -2.409 RESID 61 (W): H 9.101 9.101 8.254 0.847 RESID 62 (I): N 121.315 121.315 120.869 0.446 RESID 62 (I): C 174.576 174.576 174.614 -0.038 RESID 62 (I): CA 60.556 60.556 59.365 1.191 RESID 62 (I): CB 40.639 40.639 41.509 -0.870 RESID 62 (I): H 7.863 7.863 8.521 -0.658 RESID 63 (Q): N 127.300 127.300 124.425 2.875 RESID 63 (Q): HA 4.534 4.534 4.867 -0.333 RESID 63 (Q): C 173.768 173.768 173.449 0.319 RESID 63 (Q): CA 54.409 54.409 55.117 -0.708 RESID 63 (Q): CB 30.309 30.309 33.143 -2.834 RESID 63 (Q): H 8.881 8.881 9.011 -0.130 RESID 64 (V): N 123.414 123.414 121.848 1.566 RESID 64 (V): HA 4.677 4.677 5.074 -0.397 RESID 64 (V): C 174.737 174.737 173.745 0.992 RESID 64 (V): CA 60.965 60.965 60.689 0.276 RESID 64 (V): CB 34.420 34.420 35.627 -1.207 RESID 64 (V): H 8.330 8.330 8.453 -0.123 RESID 65 (Q): N 125.152 125.152 124.191 0.961 RESID 65 (Q): HA 4.751 4.751 4.754 -0.003 RESID 65 (Q): C 174.043 174.043 173.842 0.201 RESID 65 (Q): CA 54.421 54.421 53.770 0.651 RESID 65 (Q): CB 31.956 31.956 32.466 -0.510 RESID 65 (Q): H 8.938 8.938 9.046 -0.108 RESID 66 (A): N 127.534 127.534 124.285 3.249 RESID 66 (A): HA 4.636 4.636 4.875 -0.239 RESID 66 (A): C 176.740 176.740 176.572 0.168 RESID 66 (A): CA 52.801 52.801 52.037 0.764 RESID 66 (A): CB 19.346 19.346 19.920 -0.574 RESID 66 (A): H 8.808 8.808 8.725 0.083 RESID 67 (L): N 124.609 124.609 122.156 2.453 RESID 67 (L): HA 4.785 4.785 4.747 0.038 RESID 67 (L): C 177.190 177.190 178.245 -1.055 RESID 67 (L): CA 53.585 53.585 53.865 -0.280 RESID 67 (L): CB 43.846 43.846 44.520 -0.674 RESID 67 (L): H 8.541 8.541 8.799 -0.258 RESID 68 (D): N 120.713 120.713 119.903 0.810 RESID 68 (D): HA 4.430 4.430 4.476 -0.046 RESID 68 (D): C 177.319 177.319 176.263 1.056 RESID 68 (D): CA 58.090 58.090 56.504 1.586 RESID 68 (D): CB 40.915 40.915 41.214 -0.298 RESID 68 (D): H 8.539 8.539 8.775 -0.236 RESID 69 (K): HA 4.602 4.602 4.168 0.434 RESID 69 (K): C 176.282 176.282 174.215 2.067 RESID 69 (K): CA 55.817 55.817 54.733 1.084 RESID 69 (K): CB 33.563 33.563 32.322 1.241 RESID 70 (G): N 110.325 110.325 106.094 4.231 RESID 70 (G): C 169.572 169.572 171.368 -1.796 RESID 70 (G): CA 45.365 45.365 45.464 -0.098 RESID 70 (G): H 6.977 6.977 7.158 -0.181 RESID 71 (L): N 116.716 116.716 118.982 -2.266 RESID 71 (L): HA 5.016 5.016 5.324 -0.308 RESID 71 (L): C 174.299 174.299 175.003 -0.704 RESID 71 (L): CA 53.057 53.057 53.905 -0.848 RESID 71 (L): CB 45.892 45.892 46.742 -0.850 RESID 71 (L): H 8.032 8.032 8.444 -0.412 RESID 72 (E): N 120.507 120.507 121.363 -0.856 RESID 72 (E): HA 4.966 4.966 5.103 -0.137 RESID 72 (E): C 174.588 174.588 175.251 -0.663 RESID 72 (E): CA 55.034 55.034 55.375 -0.341 RESID 72 (E): CB 33.392 33.392 32.392 1.000 RESID 72 (E): H 8.739 8.739 8.667 0.072 RESID 73 (I): N 127.226 127.226 123.867 3.359 RESID 73 (I): HA 4.526 4.526 4.444 0.082 RESID 73 (I): C 173.786 173.786 174.384 -0.598 RESID 73 (I): CA 60.428 60.428 59.701 0.727 RESID 73 (I): CB 39.105 39.105 38.863 0.242 RESID 73 (I): H 8.755 8.755 8.833 -0.078 RESID 74 (I): N 126.107 126.107 127.992 -1.885 RESID 74 (I): HA 4.666 4.666 4.795 -0.129 RESID 74 (I): C 175.304 175.304 174.653 0.651 RESID 74 (I): CA 60.808 60.808 59.486 1.322 RESID 74 (I): CB 40.432 40.432 40.483 -0.051 RESID 74 (I): H 8.691 8.691 9.130 -0.439 RESID 75 (V): N 128.967 128.967 125.473 3.494 RESID 75 (V): HA 4.605 4.605 5.227 -0.622 RESID 75 (V): C 174.187 174.187 173.740 0.447 RESID 75 (V): CA 61.420 61.420 59.897 1.523 RESID 75 (V): CB 33.645 33.645 35.791 -2.146 RESID 75 (V): H 9.178 9.178 9.241 -0.063 RESID 76 (T): HA 5.743 5.743 5.133 0.610 RESID 76 (T): CA 59.957 59.957 59.694 0.263 RESID 76 (T): CB 71.833 71.833 71.516 0.317 RESID 77 (K): N 124.204 124.204 120.487 3.717 RESID 77 (K): HA 4.588 4.588 4.739 -0.151 RESID 77 (K): CA 55.751 55.751 55.473 0.278 RESID 77 (K): CB 33.947 33.947 35.487 -1.540 RESID 77 (K): H 8.688 8.688 8.474 0.214 RESID 78 (A): N 125.102 125.102 123.357 1.745 RESID 78 (A): HA 3.976 3.976 4.237 -0.261 RESID 78 (A): C 176.776 176.776 176.641 0.135 RESID 78 (A): CA 52.431 52.431 52.321 0.110 RESID 78 (A): CB 19.542 19.542 19.175 0.367 RESID 78 (A): H 8.137 8.137 8.227 -0.090 RESID 79 (Q): HA 4.085 4.085 2.877 1.208 RESID 79 (Q): CA 55.540 55.540 54.888 0.652 RESID 79 (Q): CB 29.617 29.617 28.588 1.029 RESID 80 (L): HA 4.295 4.295 4.129 0.166 RESID 80 (L): CA 55.034 55.034 57.217 -2.183 RESID 80 (L): CB 42.320 42.320 42.388 -0.068 RESID 81 (S): N 116.580 116.580 109.623 6.957 RESID 81 (S): HA 4.291 4.291 4.414 -0.123 RESID 81 (S): C 174.770 174.770 174.972 -0.202 RESID 81 (S): CA 58.674 58.674 58.579 0.095 RESID 81 (S): CB 63.931 63.931 62.180 1.751 RESID 81 (S): H 8.214 8.214 8.151 0.063 RESID 82 (K): N 122.968 122.968 121.475 1.493 RESID 82 (K): HA 4.283 4.283 4.003 0.280 RESID 82 (K): C 176.222 176.222 176.570 -0.348 RESID 82 (K): CA 56.542 56.542 58.311 -1.769 RESID 82 (K): CB 32.941 32.941 32.750 0.191 RESID 82 (K): H 8.255 8.255 7.467 0.788 RESID 83 (D): N 120.305 120.305 114.803 5.502 RESID 83 (D): HA 4.546 4.546 4.744 -0.198 RESID 83 (D): C 176.527 176.527 174.281 2.246 RESID 83 (D): CA 54.864 54.864 53.259 1.605 RESID 83 (D): CB 41.156 41.156 43.830 -2.674 RESID 83 (D): H 8.158 8.158 7.618 0.540 RESID 84 (L): N 121.499 121.499 120.728 0.771 RESID 84 (L): HA 4.183 4.183 4.610 -0.427 RESID 84 (L): C 177.585 177.585 176.860 0.725 RESID 84 (L): CA 56.042 56.042 56.194 -0.152 RESID 84 (L): CB 42.379 42.379 44.410 -2.031 RESID 84 (L): H 7.955 7.955 8.460 -0.505 RESID 85 (D): N 119.668 119.668 120.981 -1.313 RESID 85 (D): HA 4.500 4.500 4.400 0.100 RESID 85 (D): C 176.445 176.445 177.048 -0.603 RESID 85 (D): CA 55.143 55.143 56.248 -1.105 RESID 85 (D): CB 41.116 41.116 41.307 -0.191 RESID 85 (D): H 8.207 8.207 8.067 0.140 RESID 86 (K): N 119.760 119.760 120.064 -0.304 RESID 86 (K): HA 4.253 4.253 4.401 -0.148 RESID 86 (K): C 176.336 176.336 176.383 -0.047 RESID 86 (K): CA 56.519 56.519 55.253 1.266 RESID 86 (K): CB 33.072 33.072 31.861 1.211 RESID 86 (K): H 7.843 7.843 8.484 -0.641 RESID 87 (L): N 122.086 122.086 123.630 -1.544 RESID 87 (L): HA 4.309 4.309 4.194 0.115 RESID 87 (L): C 176.952 176.952 177.425 -0.473 RESID 87 (L): CA 55.369 55.369 54.759 0.610 RESID 87 (L): CB 42.407 42.407 42.602 -0.195 RESID 87 (L): H 8.008 8.008 8.368 -0.360 RESID 88 (V): N 122.409 122.409 116.998 5.411 RESID 88 (V): HA 4.374 4.374 4.265 0.109 RESID 88 (V): C 174.225 174.225 174.670 -0.445 RESID 88 (V): CA 59.992 59.992 60.447 -0.455 RESID 88 (V): CB 32.946 32.946 31.397 1.549 RESID 88 (V): H 7.919 7.919 8.126 -0.207 RESID 89 (P): HA 4.370 4.370 4.412 -0.042 RESID 89 (P): C 176.035 176.035 175.802 0.233 RESID 89 (P): CA 63.592 63.592 63.488 0.104 RESID 89 (P): CB 32.218 32.218 32.136 0.082 N HA C CA CB H RESID 3 (I): -2.280 0.237 -1.664 -1.046 1.735 0.151 RESID 4 (E): 0.065 -0.136 0.011 0.498 -0.306 0.135 RESID 5 (R): 2.598 -0.074 -0.509 0.344 -0.322 0.205 RESID 6 (I): 2.937 0.082 -0.049 0.023 0.402 -0.442 RESID 7 (N): -2.784 -0.242 1.585 0.916 -0.925 0.381 RESID 8 (E): 3.835 0.035 0.514 2.170 -0.017 0.237 RESID 9 (H): -1.503 0.124 ----- -0.523 0.337 -0.441 RESID 10 (T): -1.677 0.675 -0.264 -0.744 1.812 -1.530 RESID 11 (V): 5.051 0.046 -1.371 0.706 1.086 -0.124 RESID 12 (K): 4.750 0.082 -1.563 -0.425 0.572 0.704 RESID 13 (F): 10.199 -0.170 -0.617 -0.026 -0.160 0.011 RESID 14 (Y): -0.152 -0.061 1.091 0.224 -0.921 -0.221 RESID 15 (M): -1.829 -0.300 -0.053 0.092 1.624 -0.732 RESID 16 (S): -2.503 0.156 -0.462 -0.848 1.212 0.603 RESID 17 (Y): -3.958 0.173 0.607 1.887 -0.423 -0.119 RESID 18 (G): 1.157 ----- -0.428 0.969 ----- -0.232 RESID 19 (D): 0.952 -0.085 0.756 0.235 -0.138 -0.077 RESID 20 (I): -1.296 -0.149 0.110 1.567 0.721 0.370 RESID 21 (E): 0.001 0.413 2.748 -0.344 0.163 -0.376 RESID 22 (D): 3.107 0.004 -0.217 0.923 -0.138 0.691 RESID 23 (R): -0.483 -0.028 -1.141 -0.032 0.130 -0.356 RESID 24 (G): 0.414 ----- -0.668 0.040 ----- 0.114 RESID 25 (F): -2.290 0.047 -0.220 -0.116 2.004 -0.606 RESID 26 (D): 3.793 -0.009 0.118 0.597 0.403 0.495 RESID 27 (R): -0.094 0.119 -1.472 0.911 -0.250 0.370 RESID 28 (E): -0.355 -0.120 0.173 0.103 -0.281 -0.004 RESID 29 (E): -1.883 -0.080 -0.913 -0.270 1.269 -0.024 RESID 30 (I): -2.458 -0.276 -2.281 -2.885 -1.149 -0.883 RESID 31 (W): -1.526 -0.124 0.882 1.471 0.421 0.352 RESID 32 (Y): -0.392 0.006 0.603 1.260 1.301 0.196 RESID 33 (N): 0.897 -0.042 0.152 -0.726 -0.815 0.359 RESID 34 (R): 0.304 0.198 1.274 -0.935 -1.123 -0.237 RESID 35 (E): 3.423 -0.233 1.882 2.021 0.420 -0.278 RESID 36 (R): -1.393 -0.187 -0.496 0.818 -0.422 -0.079 RESID 37 (S): -1.072 -0.348 2.006 0.687 -0.464 -0.297 RESID 38 (E): -1.575 -0.511 -1.651 0.817 -0.267 -0.739 RESID 39 (E): -0.063 -0.011 0.729 1.289 1.054 -0.351 RESID 40 (L): -0.250 -0.023 -0.724 -0.053 -0.986 -0.086 RESID 41 (F): 1.008 -0.340 -1.329 -0.409 -0.037 0.398 RESID 42 (W): -1.142 -0.098 0.627 -0.604 0.185 -0.511 RESID 43 (E): 0.693 0.057 0.778 1.037 0.402 0.253 RESID 44 (V): -0.506 -0.022 0.947 0.452 -0.029 0.142 RESID 45 (M): -1.011 -0.009 1.361 -0.535 -0.686 -0.476 RESID 46 (D): 0.022 0.260 ----- -0.646 0.419 0.002 RESID 47 (E): -0.472 0.067 -0.288 -0.837 0.982 -0.149 RESID 48 (V): -2.043 0.196 ----- -1.662 2.461 0.407 RESID 49 (H): -0.215 0.454 ----- -1.810 -0.299 0.013 RESID 50 (E): ----- -0.051 ----- -0.816 1.001 ----- RESID 51 (E): 3.844 -0.157 0.102 -0.773 0.540 0.026 RESID 52 (E): 5.982 0.177 -0.410 0.206 -1.162 0.719 RESID 53 (E): 1.334 0.408 -0.867 -2.117 1.581 0.476 RESID 54 (F): 9.301 -0.360 1.790 1.675 1.603 1.189 RESID 55 (A): 3.284 -0.209 -0.596 -0.228 -0.828 -0.016 RESID 56 (V): 2.225 0.307 -0.464 -1.964 1.680 -0.062 RESID 57 (E): 6.463 0.350 -1.027 -1.312 2.413 0.163 RESID 58 (G): 0.539 ----- -2.313 1.283 ----- 0.228 RESID 59 (P): ----- 0.069 ----- 0.082 -0.461 ----- RESID 60 (L): 1.705 ----- 1.181 -0.377 -0.223 0.473 RESID 61 (W): 1.153 0.095 ----- -0.763 -2.409 0.847 RESID 62 (I): 0.446 ----- -0.038 1.191 -0.870 -0.658 RESID 63 (Q): 2.875 -0.333 0.319 -0.708 -2.834 -0.130 RESID 64 (V): 1.566 -0.397 0.992 0.276 -1.207 -0.123 RESID 65 (Q): 0.961 -0.003 0.201 0.651 -0.510 -0.108 RESID 66 (A): 3.249 -0.239 0.168 0.764 -0.574 0.083 RESID 67 (L): 2.453 0.038 -1.055 -0.280 -0.674 -0.258 RESID 68 (D): 0.810 -0.046 1.056 1.586 -0.298 -0.236 RESID 69 (K): ----- 0.434 2.067 1.084 1.241 ----- RESID 70 (G): 4.231 ----- -1.796 -0.098 ----- -0.181 RESID 71 (L): -2.266 -0.308 -0.704 -0.848 -0.850 -0.412 RESID 72 (E): -0.856 -0.137 -0.663 -0.341 1.000 0.072 RESID 73 (I): 3.359 0.082 -0.598 0.727 0.242 -0.078 RESID 74 (I): -1.885 -0.129 0.651 1.322 -0.051 -0.439 RESID 75 (V): 3.494 -0.622 0.447 1.523 -2.146 -0.063 RESID 76 (T): ----- 0.610 ----- 0.263 0.317 ----- RESID 77 (K): 3.717 -0.151 ----- 0.278 -1.540 0.214 RESID 78 (A): 1.745 -0.261 0.135 0.110 0.367 -0.090 RESID 79 (Q): ----- 1.208 ----- 0.652 1.029 ----- RESID 80 (L): ----- 0.166 ----- -2.183 -0.068 ----- RESID 81 (S): 6.957 -0.123 -0.202 0.095 1.751 0.063 RESID 82 (K): 1.493 0.280 -0.348 -1.769 0.191 0.788 RESID 83 (D): 5.502 -0.198 2.246 1.605 -2.674 0.540 RESID 84 (L): 0.771 -0.427 0.725 -0.152 -2.031 -0.505 RESID 85 (D): -1.313 0.100 -0.603 -1.105 -0.191 0.140 RESID 86 (K): -0.304 -0.148 -0.047 1.266 1.211 -0.641 RESID 87 (L): -1.544 0.115 -0.473 0.610 -0.195 -0.360 RESID 88 (V): 5.411 0.109 -0.445 -0.455 1.549 -0.207 RESID 89 (P): ----- -0.042 0.233 0.104 0.082 ----- DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 81 Average Difference: -1.077 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 89 Average Difference: 0.022 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 77 Average Difference: 0.004 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 88 Average Difference: -0.089 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 84 Average Difference: -0.106 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 81 Average Difference: 0.020 +/- 0.436 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.757 2.195 RESID 2 (E): HA 4.681 4.681 4.830 -0.149 RESID 2 (E): C 174.704 174.704 175.471 -0.767 RESID 2 (E): CA 55.866 55.866 55.228 0.638 RESID 2 (E): CB 32.406 32.406 30.107 2.299 RESID 2 (E): H 8.571 8.571 8.775 -0.204 RESID 3 (I): N 121.558 121.558 123.096 -1.538 RESID 3 (I): HA 4.712 4.712 4.347 0.365 RESID 3 (I): C 174.736 174.736 176.634 -1.898 RESID 3 (I): CA 60.277 60.277 60.123 0.154 RESID 3 (I): CB 40.861 40.861 38.361 2.500 RESID 3 (I): H 8.565 8.565 8.428 0.137 RESID 4 (E): N 126.319 126.319 126.478 -0.159 RESID 4 (E): HA 4.561 4.561 4.632 -0.071 RESID 4 (E): C 174.708 174.708 174.497 0.211 RESID 4 (E): CA 55.228 55.228 55.086 0.142 RESID 4 (E): CB 33.009 33.009 33.711 -0.702 RESID 4 (E): H 9.153 9.153 9.155 -0.002 RESID 5 (R): N 127.727 127.727 125.643 2.084 RESID 5 (R): HA 4.560 4.560 4.649 -0.089 RESID 5 (R): C 175.807 175.807 175.780 0.027 RESID 5 (R): CA 55.123 55.123 54.416 0.707 RESID 5 (R): CB 29.653 29.653 30.320 -0.667 RESID 5 (R): H 9.002 9.002 8.800 0.202 RESID 6 (I): N 129.149 129.149 126.865 2.284 RESID 6 (I): HA 3.904 3.904 3.946 -0.042 RESID 6 (I): C 176.468 176.468 176.490 -0.022 RESID 6 (I): CA 62.971 62.971 62.543 0.428 RESID 6 (I): CB 38.162 38.162 38.180 -0.018 RESID 6 (I): H 8.030 8.030 8.487 -0.457 RESID 7 (N): N 112.808 112.808 115.622 -2.814 RESID 7 (N): HA 4.559 4.559 4.764 -0.205 RESID 7 (N): C 175.254 175.254 173.786 1.468 RESID 7 (N): CA 52.853 52.853 51.811 1.042 RESID 7 (N): CB 38.275 38.275 39.143 -0.868 RESID 7 (N): H 8.147 8.147 7.804 0.343 RESID 8 (E): N 121.087 121.087 116.584 4.503 RESID 8 (E): HA 4.050 4.050 4.053 -0.003 RESID 8 (E): C 176.486 176.486 175.944 0.542 RESID 8 (E): CA 59.802 59.802 57.781 2.021 RESID 8 (E): CB 29.451 29.451 29.268 0.183 RESID 8 (E): H 8.770 8.770 8.580 0.190 RESID 9 (H): N 113.719 113.719 114.792 -1.073 RESID 9 (H): HA 4.965 4.965 4.745 0.220 RESID 9 (H): CA 55.805 55.805 56.678 -0.873 RESID 9 (H): CB 32.984 32.984 32.800 0.185 RESID 9 (H): H 7.921 7.921 8.235 -0.314 RESID 10 (T): N 116.218 116.218 115.667 0.551 RESID 10 (T): HA 5.736 5.736 5.250 0.486 RESID 10 (T): C 173.396 173.396 172.930 0.466 RESID 10 (T): CA 62.820 62.820 61.886 0.934 RESID 10 (T): CB 71.465 71.465 71.385 0.080 RESID 10 (T): H 7.349 7.349 8.604 -1.255 RESID 11 (V): N 124.880 124.880 119.009 5.871 RESID 11 (V): HA 4.857 4.857 4.938 -0.081 RESID 11 (V): C 172.156 172.156 173.295 -1.139 RESID 11 (V): CA 59.876 59.876 59.229 0.647 RESID 11 (V): CB 35.986 35.986 35.138 0.848 RESID 11 (V): H 9.043 9.043 9.058 -0.015 RESID 12 (K): N 124.164 124.164 120.124 4.040 RESID 12 (K): HA 5.584 5.584 5.437 0.147 RESID 12 (K): C 173.380 173.380 174.848 -1.468 RESID 12 (K): CA 54.205 54.205 54.519 -0.314 RESID 12 (K): CB 37.457 37.457 36.963 0.494 RESID 12 (K): H 8.884 8.884 8.899 -0.015 RESID 13 (F): N 124.228 124.228 114.183 10.045 RESID 13 (F): HA 5.328 5.328 5.521 -0.193 RESID 13 (F): C 172.237 172.237 172.843 -0.606 RESID 13 (F): CA 55.986 55.986 56.042 -0.056 RESID 13 (F): CB 41.916 41.916 41.977 -0.061 RESID 13 (F): H 8.989 8.989 8.910 0.079 RESID 14 (Y): N 121.263 121.263 121.389 -0.126 RESID 14 (Y): HA 5.387 5.387 5.417 -0.030 RESID 14 (Y): C 174.713 174.713 173.613 1.100 RESID 14 (Y): CA 55.953 55.953 55.751 0.202 RESID 14 (Y): CB 41.508 41.508 42.354 -0.846 RESID 14 (Y): H 8.670 8.670 8.819 -0.149 RESID 15 (M): N 124.869 124.869 126.204 -1.335 RESID 15 (M): HA 4.417 4.417 4.649 -0.232 RESID 15 (M): C 173.614 173.614 173.577 0.037 RESID 15 (M): CA 54.305 54.305 54.163 0.142 RESID 15 (M): CB 37.439 37.439 36.075 1.364 RESID 15 (M): H 7.927 7.927 8.666 -0.739 RESID 16 (S): N 120.626 120.626 123.025 -2.399 RESID 16 (S): HA 4.396 4.396 4.307 0.089 RESID 16 (S): C 175.508 175.508 175.476 0.032 RESID 16 (S): CA 57.637 57.637 58.371 -0.734 RESID 16 (S): CB 65.033 65.033 64.020 1.013 RESID 16 (S): H 9.061 9.061 8.655 0.406 RESID 17 (Y): N 119.917 119.917 122.618 -2.701 RESID 17 (Y): HA 4.360 4.360 4.194 0.166 RESID 17 (Y): C 178.684 178.684 178.180 0.504 RESID 17 (Y): CA 61.956 61.956 60.630 1.326 RESID 17 (Y): CB 36.989 36.989 37.648 -0.659 RESID 17 (Y): H 8.411 8.411 8.471 -0.060 RESID 18 (G): N 107.011 107.011 105.656 1.355 RESID 18 (G): C 175.454 175.454 176.006 -0.552 RESID 18 (G): CA 47.446 47.446 46.724 0.722 RESID 18 (G): H 8.534 8.534 8.912 -0.378 RESID 19 (D): N 122.947 122.947 122.145 0.802 RESID 19 (D): HA 4.392 4.392 4.540 -0.148 RESID 19 (D): C 179.020 179.020 178.495 0.525 RESID 19 (D): CA 57.443 57.443 57.234 0.209 RESID 19 (D): CB 40.914 40.914 41.001 -0.087 RESID 19 (D): H 7.788 7.788 7.782 0.006 RESID 20 (I): N 119.114 119.114 121.033 -1.919 RESID 20 (I): HA 3.528 3.528 3.753 -0.225 RESID 20 (I): C 177.939 177.939 177.668 0.271 RESID 20 (I): CA 66.310 66.310 64.974 1.336 RESID 20 (I): CB 38.886 38.886 38.309 0.578 RESID 20 (I): H 7.762 7.762 7.605 0.157 RESID 21 (E): N 119.999 119.999 120.428 -0.429 RESID 21 (E): HA 4.582 4.582 4.286 0.296 RESID 21 (E): C 181.888 181.888 179.828 2.060 RESID 21 (E): CA 59.207 59.207 59.154 0.053 RESID 21 (E): CB 29.414 29.414 29.060 0.354 RESID 21 (E): H 8.113 8.113 8.389 -0.276 RESID 22 (D): N 122.667 122.667 120.956 1.711 RESID 22 (D): HA 4.474 4.474 4.486 -0.012 RESID 22 (D): C 178.184 178.184 177.943 0.241 RESID 22 (D): CA 57.335 57.335 56.606 0.729 RESID 22 (D): CB 40.867 40.867 41.000 -0.133 RESID 22 (D): H 8.699 8.699 8.176 0.523 RESID 23 (R): N 116.862 116.862 117.562 -0.700 RESID 23 (R): HA 4.344 4.344 4.378 -0.034 RESID 23 (R): C 176.101 176.101 177.096 -0.995 RESID 23 (R): CA 56.652 56.652 56.518 0.134 RESID 23 (R): CB 30.797 30.797 30.699 0.098 RESID 23 (R): H 7.380 7.380 7.734 -0.354 RESID 24 (G): N 106.318 106.318 105.977 0.341 RESID 24 (G): C 174.117 174.117 174.705 -0.588 RESID 24 (G): CA 45.493 45.493 45.452 0.041 RESID 24 (G): H 8.004 8.004 7.911 0.093 RESID 25 (F): N 118.274 118.274 120.248 -1.974 RESID 25 (F): HA 4.622 4.622 4.646 -0.024 RESID 25 (F): C 174.127 174.127 174.943 -0.816 RESID 25 (F): CA 56.930 56.930 57.420 -0.490 RESID 25 (F): CB 41.871 41.871 40.056 1.815 RESID 25 (F): H 7.550 7.550 8.371 -0.821 RESID 26 (D): N 121.320 121.320 118.078 3.242 RESID 26 (D): HA 4.894 4.894 5.325 -0.431 RESID 26 (D): C 177.370 177.370 177.466 -0.096 RESID 26 (D): CA 53.107 53.107 52.475 0.632 RESID 26 (D): CB 44.066 44.066 43.548 0.518 RESID 26 (D): H 8.891 8.891 8.293 0.598 RESID 27 (R): N 124.100 124.100 124.598 -0.498 RESID 27 (R): HA 3.842 3.842 3.837 0.005 RESID 27 (R): C 176.201 176.201 177.993 -1.792 RESID 27 (R): CA 59.857 59.857 59.306 0.551 RESID 27 (R): CB 29.675 29.675 29.874 -0.199 RESID 27 (R): H 9.033 9.033 8.875 0.158 RESID 28 (E): N 118.451 118.451 119.066 -0.615 RESID 28 (E): HA 4.037 4.037 4.272 -0.235 RESID 28 (E): C 178.889 178.889 178.797 0.092 RESID 28 (E): CA 59.255 59.255 59.305 -0.050 RESID 28 (E): CB 29.450 29.450 29.748 -0.298 RESID 28 (E): H 8.362 8.362 8.341 0.021 RESID 29 (E): N 118.302 118.302 119.960 -1.658 RESID 29 (E): HA 4.085 4.085 4.203 -0.118 RESID 29 (E): C 178.137 178.137 179.079 -0.942 RESID 29 (E): CA 58.960 58.960 59.256 -0.296 RESID 29 (E): CB 30.452 30.452 29.218 1.234 RESID 29 (E): H 7.821 7.821 7.905 -0.084 RESID 30 (I): N 115.456 115.456 118.638 -3.182 RESID 30 (I): HA 3.627 3.627 3.840 -0.213 RESID 30 (I): C 176.229 176.229 178.187 -1.958 RESID 30 (I): CA 62.063 62.063 65.853 -3.790 RESID 30 (I): CB 35.940 35.940 36.971 -1.031 RESID 30 (I): H 7.363 7.363 8.405 -1.042 RESID 31 (W): N 116.714 116.714 117.693 -0.979 RESID 31 (W): HA 4.150 4.150 4.235 -0.085 RESID 31 (W): C 178.092 178.092 176.876 1.216 RESID 31 (W): CA 59.618 59.618 58.369 1.249 RESID 31 (W): CB 29.628 29.628 29.104 0.524 RESID 31 (W): H 7.410 7.410 7.378 0.032 RESID 32 (Y): N 112.769 112.769 113.494 -0.725 RESID 32 (Y): HA 4.766 4.766 4.737 0.029 RESID 32 (Y): C 175.767 175.767 175.365 0.402 RESID 32 (Y): CA 58.632 58.632 57.538 1.094 RESID 32 (Y): CB 40.222 40.222 39.344 0.878 RESID 32 (Y): H 7.577 7.577 7.264 0.313 RESID 33 (N): N 120.521 120.521 119.818 0.703 RESID 33 (N): HA 5.048 5.048 5.115 -0.067 RESID 33 (N): C 174.851 174.851 174.754 0.097 RESID 33 (N): CA 52.320 52.320 53.043 -0.723 RESID 33 (N): CB 39.213 39.213 39.455 -0.242 RESID 33 (N): H 8.364 8.364 8.166 0.198 RESID 34 (R): N 126.163 126.163 125.472 0.691 RESID 34 (R): HA 4.185 4.185 3.929 0.256 RESID 34 (R): C 178.509 178.509 177.835 0.674 RESID 34 (R): CA 58.504 58.504 60.372 -1.868 RESID 34 (R): CB 29.493 29.493 30.348 -0.855 RESID 34 (R): H 8.830 8.830 8.998 -0.168 RESID 35 (E): N 118.994 118.994 116.462 2.532 RESID 35 (E): HA 4.160 4.160 4.256 -0.096 RESID 35 (E): C 179.839 179.839 178.660 1.179 RESID 35 (E): CA 60.191 60.191 59.094 1.097 RESID 35 (E): CB 29.433 29.433 28.766 0.667 RESID 35 (E): H 8.380 8.380 8.851 -0.471 RESID 36 (R): N 119.197 119.197 119.598 -0.401 RESID 36 (R): HA 4.400 4.400 4.566 -0.166 RESID 36 (R): C 178.217 178.217 178.742 -0.525 RESID 36 (R): CA 57.394 57.394 56.663 0.731 RESID 36 (R): CB 29.535 29.535 29.755 -0.220 RESID 36 (R): H 7.686 7.686 8.089 -0.403 RESID 37 (S): N 114.607 114.607 116.752 -2.145 RESID 37 (S): HA 3.899 3.899 4.262 -0.363 RESID 37 (S): C 178.298 178.298 176.362 1.936 RESID 37 (S): CA 62.455 62.455 62.105 0.350 RESID 37 (S): CB 62.542 62.542 62.962 -0.420 RESID 37 (S): H 8.282 8.282 8.412 -0.130 RESID 38 (E): N 121.063 121.063 122.240 -1.177 RESID 38 (E): HA 3.756 3.756 4.167 -0.411 RESID 38 (E): C 177.182 177.182 178.929 -1.747 RESID 38 (E): CA 60.298 60.298 59.825 0.473 RESID 38 (E): CB 29.274 29.274 29.636 -0.362 RESID 38 (E): H 7.849 7.849 8.011 -0.162 RESID 39 (E): N 119.119 119.119 119.124 -0.005 RESID 39 (E): HA 4.229 4.229 4.209 0.020 RESID 39 (E): C 179.781 179.781 179.047 0.734 RESID 39 (E): CA 60.172 60.172 58.940 1.232 RESID 39 (E): CB 30.059 30.059 28.986 1.073 RESID 39 (E): H 7.686 7.686 7.859 -0.173 RESID 40 (L): N 120.164 120.164 120.418 -0.254 RESID 40 (L): HA 3.692 3.692 3.740 -0.048 RESID 40 (L): C 177.155 177.155 178.134 -0.979 RESID 40 (L): CA 58.264 58.264 58.024 0.240 RESID 40 (L): CB 40.449 40.449 41.396 -0.947 RESID 40 (L): H 7.739 7.739 7.947 -0.208 RESID 41 (F): N 118.207 118.207 116.770 1.437 RESID 41 (F): HA 3.805 3.805 4.115 -0.310 RESID 41 (F): C 176.387 176.387 177.770 -1.383 RESID 41 (F): CA 61.364 61.364 61.921 -0.557 RESID 41 (F): CB 38.069 38.069 38.130 -0.061 RESID 41 (F): H 7.825 7.825 7.451 0.374 RESID 42 (W): N 117.448 117.448 118.454 -1.006 RESID 42 (W): HA 4.124 4.124 4.172 -0.048 RESID 42 (W): C 179.071 179.071 178.205 0.866 RESID 42 (W): CA 60.079 60.079 61.179 -1.100 RESID 42 (W): CB 29.454 29.454 29.361 0.093 RESID 42 (W): H 8.266 8.266 8.861 -0.595 RESID 43 (E): N 120.573 120.573 119.880 0.693 RESID 43 (E): HA 4.159 4.159 4.007 0.152 RESID 43 (E): C 179.556 179.556 178.648 0.908 RESID 43 (E): CA 60.181 60.181 59.586 0.595 RESID 43 (E): CB 29.502 29.502 29.442 0.060 RESID 43 (E): H 7.918 7.918 7.761 0.157 RESID 44 (V): N 119.502 119.502 117.765 1.737 RESID 44 (V): HA 3.445 3.445 3.526 -0.081 RESID 44 (V): C 178.356 178.356 178.093 0.263 RESID 44 (V): CA 66.390 66.390 65.736 0.654 RESID 44 (V): CB 31.220 31.220 30.885 0.335 RESID 44 (V): H 7.947 7.947 7.652 0.295 RESID 45 (M): N 117.691 117.691 118.586 -0.895 RESID 45 (M): HA 4.118 4.118 4.107 0.011 RESID 45 (M): C 179.207 179.207 179.133 0.074 RESID 45 (M): CA 56.677 56.677 57.928 -1.251 RESID 45 (M): CB 31.094 31.094 31.115 -0.021 RESID 45 (M): H 7.998 7.998 7.960 0.038 RESID 46 (D): N 119.109 119.109 120.457 -1.348 RESID 46 (D): HA 4.541 4.541 4.356 0.185 RESID 46 (D): CA 56.942 56.942 57.283 -0.341 RESID 46 (D): CB 41.428 41.428 40.810 0.618 RESID 46 (D): H 7.773 7.773 8.284 -0.511 RESID 47 (E): N 118.018 118.018 120.222 -2.204 RESID 47 (E): HA 4.168 4.168 4.177 -0.009 RESID 47 (E): C 177.957 177.957 177.559 0.398 RESID 47 (E): CA 57.977 57.977 58.279 -0.302 RESID 47 (E): CB 30.403 30.403 29.435 0.968 RESID 47 (E): H 7.608 7.608 8.175 -0.567 RESID 48 (V): N 115.277 115.277 111.078 4.199 RESID 48 (V): HA 4.105 4.105 4.346 -0.241 RESID 48 (V): CA 62.377 62.377 62.468 -0.091 RESID 48 (V): CB 33.866 33.866 32.533 1.333 RESID 48 (V): H 7.508 7.508 7.506 0.002 RESID 49 (H): N 121.222 121.222 122.559 -1.337 RESID 49 (H): HA 4.611 4.611 4.152 0.459 RESID 49 (H): CA 58.000 58.000 60.826 -2.826 RESID 49 (H): CB 29.529 29.529 30.014 -0.485 RESID 49 (H): H 8.099 8.099 7.927 0.172 RESID 50 (E): HA 4.222 4.222 4.358 -0.136 RESID 50 (E): CA 57.629 57.629 58.554 -0.925 RESID 50 (E): CB 30.423 30.423 29.413 1.010 RESID 51 (E): N 119.589 119.589 116.132 3.457 RESID 51 (E): HA 4.234 4.234 4.534 -0.300 RESID 51 (E): C 176.279 176.279 175.963 0.316 RESID 51 (E): CA 56.547 56.547 56.851 -0.304 RESID 51 (E): CB 30.581 30.581 29.978 0.603 RESID 51 (E): H 8.121 8.121 8.152 -0.031 RESID 52 (E): N 122.410 122.410 117.733 4.677 RESID 52 (E): HA 4.310 4.310 4.057 0.253 RESID 52 (E): C 176.127 176.127 177.827 -1.700 RESID 52 (E): CA 56.508 56.508 56.548 -0.041 RESID 52 (E): CB 30.565 30.565 30.246 0.319 RESID 52 (E): H 8.412 8.412 7.904 0.508 RESID 53 (E): N 121.407 121.407 121.348 0.059 RESID 53 (E): HA 4.294 4.294 3.860 0.434 RESID 53 (E): C 176.242 176.242 177.612 -1.370 RESID 53 (E): CA 56.607 56.607 59.035 -2.428 RESID 53 (E): CB 30.439 30.439 29.107 1.332 RESID 53 (E): H 8.361 8.361 8.182 0.179 RESID 54 (F): N 121.128 121.128 112.845 8.283 RESID 54 (F): HA 4.594 4.594 4.791 -0.197 RESID 54 (F): C 176.021 176.021 174.504 1.517 RESID 54 (F): CA 57.554 57.554 56.329 1.225 RESID 54 (F): CB 40.192 40.192 38.746 1.446 RESID 54 (F): H 8.147 8.147 7.027 1.120 RESID 55 (A): N 126.124 126.124 122.910 3.214 RESID 55 (A): HA 4.421 4.421 4.638 -0.217 RESID 55 (A): C 177.391 177.391 175.205 2.186 RESID 55 (A): CA 52.373 52.373 52.267 0.107 RESID 55 (A): CB 19.512 19.512 19.307 0.205 RESID 55 (A): H 8.124 8.124 7.917 0.207 RESID 56 (V): N 119.019 119.019 119.527 -0.508 RESID 56 (V): HA 4.133 4.133 4.324 -0.191 RESID 56 (V): C 176.128 176.128 174.477 1.651 RESID 56 (V): CA 62.306 62.306 61.572 0.734 RESID 56 (V): CB 33.274 33.274 31.323 1.951 RESID 56 (V): H 7.958 7.958 8.079 -0.121 RESID 57 (E): N 124.588 124.588 123.781 0.807 RESID 57 (E): HA 4.495 4.495 4.551 -0.056 RESID 57 (E): C 176.082 176.082 175.930 0.152 RESID 57 (E): CA 56.056 56.056 56.017 0.040 RESID 57 (E): CB 31.303 31.303 30.043 1.260 RESID 57 (E): H 8.413 8.413 8.551 -0.138 RESID 58 (G): N 110.794 110.794 109.565 1.229 RESID 58 (G): C 170.660 170.660 172.190 -1.530 RESID 58 (G): CA 44.857 44.857 44.755 0.102 RESID 58 (G): H 8.040 8.040 7.881 0.159 RESID 59 (P): HA 4.431 4.431 4.460 -0.029 RESID 59 (P): CA 63.088 63.088 62.641 0.447 RESID 59 (P): CB 32.474 32.474 32.576 -0.102 RESID 60 (L): N 120.609 120.609 118.604 2.005 RESID 60 (L): C 176.392 176.392 175.779 0.613 RESID 60 (L): CA 53.924 53.924 54.185 -0.261 RESID 60 (L): CB 45.038 45.038 44.836 0.202 RESID 60 (L): H 8.367 8.367 7.983 0.384 RESID 61 (W): N 124.050 124.050 121.860 2.190 RESID 61 (W): HA 4.961 4.961 4.832 0.129 RESID 61 (W): CA 56.133 56.133 57.023 -0.890 RESID 61 (W): CB 30.866 30.866 33.042 -2.176 RESID 61 (W): H 9.101 9.101 8.326 0.775 RESID 62 (I): N 121.315 121.315 121.482 -0.167 RESID 62 (I): C 174.576 174.576 174.666 -0.090 RESID 62 (I): CA 60.556 60.556 59.537 1.019 RESID 62 (I): CB 40.639 40.639 41.297 -0.658 RESID 62 (I): H 7.863 7.863 8.514 -0.651 RESID 63 (Q): N 127.300 127.300 125.294 2.006 RESID 63 (Q): HA 4.534 4.534 4.856 -0.322 RESID 63 (Q): C 173.768 173.768 173.527 0.241 RESID 63 (Q): CA 54.409 54.409 55.132 -0.723 RESID 63 (Q): CB 30.309 30.309 33.307 -2.998 RESID 63 (Q): H 8.881 8.881 9.243 -0.362 RESID 64 (V): N 123.414 123.414 121.974 1.440 RESID 64 (V): HA 4.677 4.677 5.102 -0.425 RESID 64 (V): C 174.737 174.737 173.727 1.010 RESID 64 (V): CA 60.965 60.965 60.396 0.569 RESID 64 (V): CB 34.420 34.420 35.613 -1.193 RESID 64 (V): H 8.330 8.330 8.472 -0.142 RESID 65 (Q): N 125.152 125.152 123.786 1.366 RESID 65 (Q): HA 4.751 4.751 4.780 -0.029 RESID 65 (Q): C 174.043 174.043 173.783 0.260 RESID 65 (Q): CA 54.421 54.421 53.922 0.499 RESID 65 (Q): CB 31.956 31.956 32.261 -0.305 RESID 65 (Q): H 8.938 8.938 9.081 -0.143 RESID 66 (A): N 127.534 127.534 124.279 3.255 RESID 66 (A): HA 4.636 4.636 4.953 -0.317 RESID 66 (A): C 176.740 176.740 176.493 0.247 RESID 66 (A): CA 52.801 52.801 51.762 1.039 RESID 66 (A): CB 19.346 19.346 20.048 -0.702 RESID 66 (A): H 8.808 8.808 8.713 0.095 RESID 67 (L): N 124.609 124.609 121.979 2.630 RESID 67 (L): HA 4.785 4.785 4.746 0.039 RESID 67 (L): C 177.190 177.190 178.283 -1.093 RESID 67 (L): CA 53.585 53.585 53.905 -0.320 RESID 67 (L): CB 43.846 43.846 44.491 -0.645 RESID 67 (L): H 8.541 8.541 8.766 -0.225 RESID 68 (D): N 120.713 120.713 120.679 0.034 RESID 68 (D): HA 4.430 4.430 4.474 -0.044 RESID 68 (D): C 177.319 177.319 176.759 0.560 RESID 68 (D): CA 58.090 58.090 56.711 1.379 RESID 68 (D): CB 40.915 40.915 41.117 -0.202 RESID 68 (D): H 8.539 8.539 8.770 -0.231 RESID 69 (K): HA 4.602 4.602 4.427 0.175 RESID 69 (K): C 176.282 176.282 174.409 1.873 RESID 69 (K): CA 55.817 55.817 54.856 0.961 RESID 69 (K): CB 33.563 33.563 32.353 1.210 RESID 70 (G): N 110.325 110.325 106.053 4.272 RESID 70 (G): C 169.572 169.572 171.387 -1.815 RESID 70 (G): CA 45.365 45.365 45.487 -0.122 RESID 70 (G): H 6.977 6.977 7.103 -0.126 RESID 71 (L): N 116.716 116.716 118.963 -2.247 RESID 71 (L): HA 5.016 5.016 5.280 -0.264 RESID 71 (L): C 174.299 174.299 174.983 -0.684 RESID 71 (L): CA 53.057 53.057 54.051 -0.994 RESID 71 (L): CB 45.892 45.892 46.722 -0.830 RESID 71 (L): H 8.032 8.032 8.501 -0.469 RESID 72 (E): N 120.507 120.507 121.106 -0.599 RESID 72 (E): HA 4.966 4.966 5.078 -0.112 RESID 72 (E): C 174.588 174.588 175.304 -0.716 RESID 72 (E): CA 55.034 55.034 55.441 -0.407 RESID 72 (E): CB 33.392 33.392 32.353 1.039 RESID 72 (E): H 8.739 8.739 8.673 0.066 RESID 73 (I): N 127.226 127.226 123.281 3.945 RESID 73 (I): HA 4.526 4.526 4.515 0.011 RESID 73 (I): C 173.786 173.786 174.286 -0.500 RESID 73 (I): CA 60.428 60.428 59.647 0.781 RESID 73 (I): CB 39.105 39.105 39.630 -0.525 RESID 73 (I): H 8.755 8.755 8.761 -0.006 RESID 74 (I): N 126.107 126.107 127.832 -1.725 RESID 74 (I): HA 4.666 4.666 4.660 0.006 RESID 74 (I): C 175.304 175.304 174.686 0.618 RESID 74 (I): CA 60.808 60.808 59.330 1.478 RESID 74 (I): CB 40.432 40.432 40.786 -0.354 RESID 74 (I): H 8.691 8.691 9.089 -0.398 RESID 75 (V): N 128.967 128.967 122.129 6.838 RESID 75 (V): HA 4.605 4.605 5.265 -0.660 RESID 75 (V): C 174.187 174.187 174.456 -0.269 RESID 75 (V): CA 61.420 61.420 59.996 1.424 RESID 75 (V): CB 33.645 33.645 35.348 -1.703 RESID 75 (V): H 9.178 9.178 9.184 -0.006 RESID 76 (T): HA 5.743 5.743 5.015 0.728 RESID 76 (T): CA 59.957 59.957 59.790 0.167 RESID 76 (T): CB 71.833 71.833 72.277 -0.444 RESID 77 (K): N 124.204 124.204 120.379 3.825 RESID 77 (K): HA 4.588 4.588 4.863 -0.275 RESID 77 (K): CA 55.751 55.751 54.264 1.487 RESID 77 (K): CB 33.947 33.947 36.278 -2.331 RESID 77 (K): H 8.688 8.688 8.191 0.497 RESID 78 (A): N 125.102 125.102 124.151 0.951 RESID 78 (A): HA 3.976 3.976 4.093 -0.117 RESID 78 (A): C 176.776 176.776 177.056 -0.280 RESID 78 (A): CA 52.431 52.431 52.498 -0.067 RESID 78 (A): CB 19.542 19.542 19.389 0.153 RESID 78 (A): H 8.137 8.137 8.532 -0.395 RESID 79 (Q): HA 4.085 4.085 3.442 0.643 RESID 79 (Q): CA 55.540 55.540 55.224 0.316 RESID 79 (Q): CB 29.617 29.617 29.261 0.356 RESID 80 (L): HA 4.295 4.295 4.682 -0.387 RESID 80 (L): CA 55.034 55.034 54.263 0.771 RESID 80 (L): CB 42.320 42.320 41.939 0.381 RESID 81 (S): N 116.580 116.580 116.272 0.308 RESID 81 (S): HA 4.291 4.291 4.159 0.132 RESID 81 (S): C 174.770 174.770 176.039 -1.269 RESID 81 (S): CA 58.674 58.674 60.357 -1.683 RESID 81 (S): CB 63.931 63.931 62.804 1.127 RESID 81 (S): H 8.214 8.214 8.588 -0.374 RESID 82 (K): N 122.968 122.968 122.165 0.803 RESID 82 (K): HA 4.283 4.283 4.011 0.272 RESID 82 (K): C 176.222 176.222 178.747 -2.525 RESID 82 (K): CA 56.542 56.542 59.096 -2.554 RESID 82 (K): CB 32.941 32.941 32.084 0.857 RESID 82 (K): H 8.255 8.255 8.231 0.024 RESID 83 (D): N 120.305 120.305 117.580 2.725 RESID 83 (D): HA 4.546 4.546 4.465 0.081 RESID 83 (D): C 176.527 176.527 176.952 -0.425 RESID 83 (D): CA 54.864 54.864 56.177 -1.313 RESID 83 (D): CB 41.156 41.156 40.736 0.420 RESID 83 (D): H 8.158 8.158 8.036 0.122 RESID 84 (L): N 121.499 121.499 116.142 5.357 RESID 84 (L): HA 4.183 4.183 4.434 -0.251 RESID 84 (L): C 177.585 177.585 177.229 0.356 RESID 84 (L): CA 56.042 56.042 55.238 0.804 RESID 84 (L): CB 42.379 42.379 43.248 -0.869 RESID 84 (L): H 7.955 7.955 7.534 0.421 RESID 85 (D): N 119.668 119.668 119.040 0.628 RESID 85 (D): HA 4.500 4.500 4.502 -0.002 RESID 85 (D): C 176.445 176.445 176.704 -0.259 RESID 85 (D): CA 55.143 55.143 56.222 -1.079 RESID 85 (D): CB 41.116 41.116 41.778 -0.662 RESID 85 (D): H 8.207 8.207 8.379 -0.172 RESID 86 (K): N 119.760 119.760 119.471 0.289 RESID 86 (K): HA 4.253 4.253 4.486 -0.233 RESID 86 (K): C 176.336 176.336 176.155 0.181 RESID 86 (K): CA 56.519 56.519 54.417 2.102 RESID 86 (K): CB 33.072 33.072 33.629 -0.557 RESID 86 (K): H 7.843 7.843 7.801 0.042 RESID 87 (L): N 122.086 122.086 121.288 0.798 RESID 87 (L): HA 4.309 4.309 4.340 -0.031 RESID 87 (L): C 176.952 176.952 177.176 -0.224 RESID 87 (L): CA 55.369 55.369 54.933 0.436 RESID 87 (L): CB 42.407 42.407 41.843 0.564 RESID 87 (L): H 8.008 8.008 8.222 -0.214 RESID 88 (V): N 122.409 122.409 120.417 1.992 RESID 88 (V): HA 4.374 4.374 4.716 -0.342 RESID 88 (V): C 174.225 174.225 174.425 -0.200 RESID 88 (V): CA 59.992 59.992 59.169 0.823 RESID 88 (V): CB 32.946 32.946 32.621 0.325 RESID 88 (V): H 7.919 7.919 8.131 -0.212 RESID 89 (P): HA 4.370 4.370 4.673 -0.303 RESID 89 (P): C 176.035 176.035 176.630 -0.595 RESID 89 (P): CA 63.592 63.592 62.673 0.919 RESID 89 (P): CB 32.218 32.218 32.316 -0.098 N HA C CA CB H RESID 3 (I): -1.538 0.365 -1.898 0.154 2.500 0.137 RESID 4 (E): -0.159 -0.071 0.211 0.142 -0.702 -0.002 RESID 5 (R): 2.084 -0.089 0.027 0.707 -0.667 0.202 RESID 6 (I): 2.284 -0.042 -0.022 0.428 -0.018 -0.457 RESID 7 (N): -2.814 -0.205 1.468 1.042 -0.868 0.343 RESID 8 (E): 4.503 -0.003 0.542 2.021 0.183 0.190 RESID 9 (H): -1.073 0.220 ----- -0.873 0.185 -0.314 RESID 10 (T): 0.551 0.486 0.466 0.934 0.080 -1.255 RESID 11 (V): 5.871 -0.081 -1.139 0.647 0.848 -0.015 RESID 12 (K): 4.040 0.147 -1.468 -0.314 0.494 -0.015 RESID 13 (F): 10.045 -0.193 -0.606 -0.056 -0.061 0.079 RESID 14 (Y): -0.126 -0.030 1.100 0.202 -0.846 -0.149 RESID 15 (M): -1.335 -0.232 0.037 0.142 1.364 -0.739 RESID 16 (S): -2.399 0.089 0.032 -0.734 1.013 0.406 RESID 17 (Y): -2.701 0.166 0.504 1.326 -0.659 -0.060 RESID 18 (G): 1.355 ----- -0.552 0.722 ----- -0.378 RESID 19 (D): 0.802 -0.148 0.525 0.209 -0.087 0.006 RESID 20 (I): -1.919 -0.225 0.271 1.336 0.578 0.157 RESID 21 (E): -0.429 0.296 2.060 0.053 0.354 -0.276 RESID 22 (D): 1.711 -0.012 0.241 0.729 -0.133 0.523 RESID 23 (R): -0.700 -0.034 -0.995 0.134 0.098 -0.354 RESID 24 (G): 0.341 ----- -0.588 0.041 ----- 0.093 RESID 25 (F): -1.974 -0.024 -0.816 -0.490 1.815 -0.821 RESID 26 (D): 3.242 -0.431 -0.096 0.632 0.518 0.598 RESID 27 (R): -0.498 0.005 -1.792 0.551 -0.199 0.158 RESID 28 (E): -0.615 -0.235 0.092 -0.050 -0.298 0.021 RESID 29 (E): -1.658 -0.118 -0.942 -0.296 1.234 -0.084 RESID 30 (I): -3.182 -0.213 -1.958 -3.790 -1.031 -1.042 RESID 31 (W): -0.979 -0.085 1.216 1.249 0.524 0.032 RESID 32 (Y): -0.725 0.029 0.402 1.094 0.878 0.313 RESID 33 (N): 0.703 -0.067 0.097 -0.723 -0.242 0.198 RESID 34 (R): 0.691 0.256 0.674 -1.868 -0.855 -0.168 RESID 35 (E): 2.532 -0.096 1.179 1.097 0.667 -0.471 RESID 36 (R): -0.401 -0.166 -0.525 0.731 -0.220 -0.403 RESID 37 (S): -2.145 -0.363 1.936 0.350 -0.420 -0.130 RESID 38 (E): -1.177 -0.411 -1.747 0.473 -0.362 -0.162 RESID 39 (E): -0.005 0.020 0.734 1.232 1.073 -0.173 RESID 40 (L): -0.254 -0.048 -0.979 0.240 -0.947 -0.208 RESID 41 (F): 1.437 -0.310 -1.383 -0.557 -0.061 0.374 RESID 42 (W): -1.006 -0.048 0.866 -1.100 0.093 -0.595 RESID 43 (E): 0.693 0.152 0.908 0.595 0.060 0.157 RESID 44 (V): 1.737 -0.081 0.263 0.654 0.335 0.295 RESID 45 (M): -0.895 0.011 0.074 -1.251 -0.021 0.038 RESID 46 (D): -1.348 0.185 ----- -0.341 0.618 -0.511 RESID 47 (E): -2.204 -0.009 0.398 -0.302 0.968 -0.567 RESID 48 (V): 4.199 -0.241 ----- -0.091 1.333 0.002 RESID 49 (H): -1.337 0.459 ----- -2.826 -0.485 0.172 RESID 50 (E): ----- -0.136 ----- -0.925 1.010 ----- RESID 51 (E): 3.457 -0.300 0.316 -0.304 0.603 -0.031 RESID 52 (E): 4.677 0.253 -1.700 -0.041 0.319 0.508 RESID 53 (E): 0.059 0.434 -1.370 -2.428 1.332 0.179 RESID 54 (F): 8.283 -0.197 1.517 1.225 1.446 1.120 RESID 55 (A): 3.214 -0.217 2.186 0.107 0.205 0.207 RESID 56 (V): -0.508 -0.191 1.651 0.734 1.951 -0.121 RESID 57 (E): 0.807 -0.056 0.152 0.040 1.260 -0.138 RESID 58 (G): 1.229 ----- -1.530 0.102 ----- 0.159 RESID 59 (P): ----- -0.029 ----- 0.447 -0.102 ----- RESID 60 (L): 2.005 ----- 0.613 -0.261 0.202 0.384 RESID 61 (W): 2.190 0.129 ----- -0.890 -2.176 0.775 RESID 62 (I): -0.167 ----- -0.090 1.019 -0.658 -0.651 RESID 63 (Q): 2.006 -0.322 0.241 -0.723 -2.998 -0.362 RESID 64 (V): 1.440 -0.425 1.010 0.569 -1.193 -0.142 RESID 65 (Q): 1.366 -0.029 0.260 0.499 -0.305 -0.143 RESID 66 (A): 3.255 -0.317 0.247 1.039 -0.702 0.095 RESID 67 (L): 2.630 0.039 -1.093 -0.320 -0.645 -0.225 RESID 68 (D): 0.034 -0.044 0.560 1.379 -0.202 -0.231 RESID 69 (K): ----- 0.175 1.873 0.961 1.210 ----- RESID 70 (G): 4.272 ----- -1.815 -0.122 ----- -0.126 RESID 71 (L): -2.247 -0.264 -0.684 -0.994 -0.830 -0.469 RESID 72 (E): -0.599 -0.112 -0.716 -0.407 1.039 0.066 RESID 73 (I): 3.945 0.011 -0.500 0.781 -0.525 -0.006 RESID 74 (I): -1.725 0.006 0.618 1.478 -0.354 -0.398 RESID 75 (V): 6.838 -0.660 -0.269 1.424 -1.703 -0.006 RESID 76 (T): ----- 0.728 ----- 0.167 -0.444 ----- RESID 77 (K): 3.825 -0.275 ----- 1.487 -2.331 0.497 RESID 78 (A): 0.951 -0.117 -0.280 -0.067 0.153 -0.395 RESID 79 (Q): ----- 0.643 ----- 0.316 0.356 ----- RESID 80 (L): ----- -0.387 ----- 0.771 0.381 ----- RESID 81 (S): 0.308 0.132 -1.269 -1.683 1.127 -0.374 RESID 82 (K): 0.803 0.272 -2.525 -2.554 0.857 0.024 RESID 83 (D): 2.725 0.081 -0.425 -1.313 0.420 0.122 RESID 84 (L): 5.357 -0.251 0.356 0.804 -0.869 0.421 RESID 85 (D): 0.628 -0.002 -0.259 -1.079 -0.662 -0.172 RESID 86 (K): 0.289 -0.233 0.181 2.102 -0.557 0.042 RESID 87 (L): 0.798 -0.031 -0.224 0.436 0.564 -0.214 RESID 88 (V): 1.992 -0.342 -0.200 0.823 0.325 -0.212 RESID 89 (P): ----- -0.303 -0.595 0.919 -0.098 ----- DATA CS_STAT_INFO N RMS: 2.711 ppm Count: 81 Average Difference: -0.982 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 89 Average Difference: 0.060 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 77 Average Difference: 0.074 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 88 Average Difference: -0.118 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 84 Average Difference: -0.099 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 81 Average Difference: 0.060 +/- 0.381 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 124.790 -0.838 RESID 2 (E): HA 4.681 4.681 4.803 -0.122 RESID 2 (E): C 174.704 174.704 174.662 0.042 RESID 2 (E): CA 55.866 55.866 55.788 0.078 RESID 2 (E): CB 32.406 32.406 34.117 -1.711 RESID 2 (E): H 8.571 8.571 8.907 -0.336 RESID 3 (I): N 121.558 121.558 122.957 -1.399 RESID 3 (I): HA 4.712 4.712 4.969 -0.257 RESID 3 (I): C 174.736 174.736 175.562 -0.826 RESID 3 (I): CA 60.277 60.277 59.058 1.219 RESID 3 (I): CB 40.861 40.861 40.425 0.436 RESID 3 (I): H 8.565 8.565 8.584 -0.019 RESID 4 (E): N 126.319 126.319 125.535 0.784 RESID 4 (E): HA 4.561 4.561 4.660 -0.099 RESID 4 (E): C 174.708 174.708 174.470 0.238 RESID 4 (E): CA 55.228 55.228 54.644 0.584 RESID 4 (E): CB 33.009 33.009 33.794 -0.785 RESID 4 (E): H 9.153 9.153 9.069 0.084 RESID 5 (R): N 127.727 127.727 125.830 1.897 RESID 5 (R): HA 4.560 4.560 4.652 -0.092 RESID 5 (R): C 175.807 175.807 176.322 -0.515 RESID 5 (R): CA 55.123 55.123 54.608 0.515 RESID 5 (R): CB 29.653 29.653 29.708 -0.055 RESID 5 (R): H 9.002 9.002 8.806 0.196 RESID 6 (I): N 129.149 129.149 126.149 3.000 RESID 6 (I): HA 3.904 3.904 3.794 0.110 RESID 6 (I): C 176.468 176.468 176.530 -0.062 RESID 6 (I): CA 62.971 62.971 63.038 -0.067 RESID 6 (I): CB 38.162 38.162 37.690 0.472 RESID 6 (I): H 8.030 8.030 8.427 -0.397 RESID 7 (N): N 112.808 112.808 115.853 -3.045 RESID 7 (N): HA 4.559 4.559 4.789 -0.230 RESID 7 (N): C 175.254 175.254 173.725 1.529 RESID 7 (N): CA 52.853 52.853 51.833 1.020 RESID 7 (N): CB 38.275 38.275 39.211 -0.936 RESID 7 (N): H 8.147 8.147 7.693 0.454 RESID 8 (E): N 121.087 121.087 116.998 4.089 RESID 8 (E): HA 4.050 4.050 4.167 -0.117 RESID 8 (E): C 176.486 176.486 175.868 0.618 RESID 8 (E): CA 59.802 59.802 56.921 2.881 RESID 8 (E): CB 29.451 29.451 29.039 0.412 RESID 8 (E): H 8.770 8.770 8.551 0.219 RESID 9 (H): N 113.719 113.719 115.000 -1.281 RESID 9 (H): HA 4.965 4.965 4.817 0.148 RESID 9 (H): CA 55.805 55.805 56.365 -0.560 RESID 9 (H): CB 32.984 32.984 32.413 0.570 RESID 9 (H): H 7.921 7.921 8.195 -0.274 RESID 10 (T): N 116.218 116.218 118.928 -2.710 RESID 10 (T): HA 5.736 5.736 4.775 0.961 RESID 10 (T): C 173.396 173.396 173.966 -0.570 RESID 10 (T): CA 62.820 62.820 64.264 -1.444 RESID 10 (T): CB 71.465 71.465 69.433 2.032 RESID 10 (T): H 7.349 7.349 8.866 -1.517 RESID 11 (V): N 124.880 124.880 120.811 4.069 RESID 11 (V): HA 4.857 4.857 5.007 -0.150 RESID 11 (V): C 172.156 172.156 173.733 -1.577 RESID 11 (V): CA 59.876 59.876 59.322 0.554 RESID 11 (V): CB 35.986 35.986 35.830 0.156 RESID 11 (V): H 9.043 9.043 8.751 0.292 RESID 12 (K): N 124.164 124.164 119.092 5.072 RESID 12 (K): HA 5.584 5.584 5.457 0.127 RESID 12 (K): C 173.380 173.380 175.036 -1.656 RESID 12 (K): CA 54.205 54.205 54.632 -0.427 RESID 12 (K): CB 37.457 37.457 36.769 0.688 RESID 12 (K): H 8.884 8.884 8.292 0.592 RESID 13 (F): N 124.228 124.228 114.212 10.016 RESID 13 (F): HA 5.328 5.328 5.333 -0.005 RESID 13 (F): C 172.237 172.237 172.794 -0.557 RESID 13 (F): CA 55.986 55.986 56.016 -0.030 RESID 13 (F): CB 41.916 41.916 42.346 -0.430 RESID 13 (F): H 8.989 8.989 8.879 0.110 RESID 14 (Y): N 121.263 121.263 121.787 -0.524 RESID 14 (Y): HA 5.387 5.387 5.445 -0.058 RESID 14 (Y): C 174.713 174.713 173.439 1.274 RESID 14 (Y): CA 55.953 55.953 56.055 -0.102 RESID 14 (Y): CB 41.508 41.508 42.196 -0.688 RESID 14 (Y): H 8.670 8.670 9.056 -0.386 RESID 15 (M): N 124.869 124.869 128.279 -3.410 RESID 15 (M): HA 4.417 4.417 4.803 -0.386 RESID 15 (M): C 173.614 173.614 173.873 -0.259 RESID 15 (M): CA 54.305 54.305 53.856 0.449 RESID 15 (M): CB 37.439 37.439 35.983 1.456 RESID 15 (M): H 7.927 7.927 8.763 -0.836 RESID 16 (S): N 120.626 120.626 123.366 -2.740 RESID 16 (S): HA 4.396 4.396 4.344 0.052 RESID 16 (S): C 175.508 175.508 175.423 0.085 RESID 16 (S): CA 57.637 57.637 58.101 -0.464 RESID 16 (S): CB 65.033 65.033 64.179 0.854 RESID 16 (S): H 9.061 9.061 8.805 0.256 RESID 17 (Y): N 119.917 119.917 123.359 -3.442 RESID 17 (Y): HA 4.360 4.360 4.292 0.068 RESID 17 (Y): C 178.684 178.684 178.117 0.567 RESID 17 (Y): CA 61.956 61.956 60.103 1.853 RESID 17 (Y): CB 36.989 36.989 37.647 -0.658 RESID 17 (Y): H 8.411 8.411 8.468 -0.057 RESID 18 (G): N 107.011 107.011 105.998 1.013 RESID 18 (G): C 175.454 175.454 175.959 -0.505 RESID 18 (G): CA 47.446 47.446 46.708 0.738 RESID 18 (G): H 8.534 8.534 8.903 -0.369 RESID 19 (D): N 122.947 122.947 122.816 0.131 RESID 19 (D): HA 4.392 4.392 4.538 -0.146 RESID 19 (D): C 179.020 179.020 178.805 0.215 RESID 19 (D): CA 57.443 57.443 57.280 0.163 RESID 19 (D): CB 40.914 40.914 40.914 -0.000 RESID 19 (D): H 7.788 7.788 7.661 0.127 RESID 20 (I): N 119.114 119.114 121.250 -2.136 RESID 20 (I): HA 3.528 3.528 3.748 -0.220 RESID 20 (I): C 177.939 177.939 177.714 0.225 RESID 20 (I): CA 66.310 66.310 65.757 0.553 RESID 20 (I): CB 38.886 38.886 38.300 0.586 RESID 20 (I): H 7.762 7.762 7.527 0.235 RESID 21 (E): N 119.999 119.999 121.011 -1.012 RESID 21 (E): HA 4.582 4.582 4.227 0.355 RESID 21 (E): C 181.888 181.888 178.551 3.337 RESID 21 (E): CA 59.207 59.207 58.886 0.321 RESID 21 (E): CB 29.414 29.414 29.245 0.169 RESID 21 (E): H 8.113 8.113 8.259 -0.146 RESID 22 (D): N 122.667 122.667 119.021 3.646 RESID 22 (D): HA 4.474 4.474 4.478 -0.004 RESID 22 (D): C 178.184 178.184 178.527 -0.343 RESID 22 (D): CA 57.335 57.335 56.398 0.937 RESID 22 (D): CB 40.867 40.867 41.033 -0.166 RESID 22 (D): H 8.699 8.699 7.876 0.823 RESID 23 (R): N 116.862 116.862 117.420 -0.558 RESID 23 (R): HA 4.344 4.344 4.350 -0.006 RESID 23 (R): C 176.101 176.101 177.004 -0.903 RESID 23 (R): CA 56.652 56.652 56.694 -0.042 RESID 23 (R): CB 30.797 30.797 30.723 0.074 RESID 23 (R): H 7.380 7.380 7.822 -0.442 RESID 24 (G): N 106.318 106.318 105.738 0.580 RESID 24 (G): C 174.117 174.117 174.592 -0.475 RESID 24 (G): CA 45.493 45.493 45.273 0.220 RESID 24 (G): H 8.004 8.004 7.897 0.107 RESID 25 (F): N 118.274 118.274 120.070 -1.796 RESID 25 (F): HA 4.622 4.622 4.701 -0.079 RESID 25 (F): C 174.127 174.127 174.757 -0.630 RESID 25 (F): CA 56.930 56.930 57.176 -0.246 RESID 25 (F): CB 41.871 41.871 40.103 1.768 RESID 25 (F): H 7.550 7.550 8.284 -0.734 RESID 26 (D): N 121.320 121.320 118.168 3.152 RESID 26 (D): HA 4.894 4.894 4.954 -0.060 RESID 26 (D): C 177.370 177.370 176.827 0.543 RESID 26 (D): CA 53.107 53.107 52.434 0.673 RESID 26 (D): CB 44.066 44.066 43.737 0.329 RESID 26 (D): H 8.891 8.891 8.394 0.497 RESID 27 (R): N 124.100 124.100 123.103 0.997 RESID 27 (R): HA 3.842 3.842 4.078 -0.236 RESID 27 (R): C 176.201 176.201 177.275 -1.074 RESID 27 (R): CA 59.857 59.857 59.484 0.373 RESID 27 (R): CB 29.675 29.675 29.969 -0.294 RESID 27 (R): H 9.033 9.033 8.753 0.280 RESID 28 (E): N 118.451 118.451 119.034 -0.583 RESID 28 (E): HA 4.037 4.037 4.465 -0.428 RESID 28 (E): C 178.889 178.889 179.171 -0.282 RESID 28 (E): CA 59.255 59.255 59.082 0.173 RESID 28 (E): CB 29.450 29.450 29.227 0.223 RESID 28 (E): H 8.362 8.362 8.479 -0.117 RESID 29 (E): N 118.302 118.302 120.676 -2.374 RESID 29 (E): HA 4.085 4.085 4.212 -0.127 RESID 29 (E): C 178.137 178.137 178.815 -0.678 RESID 29 (E): CA 58.960 58.960 59.083 -0.123 RESID 29 (E): CB 30.452 30.452 28.994 1.458 RESID 29 (E): H 7.821 7.821 8.457 -0.636 RESID 30 (I): N 115.456 115.456 119.169 -3.713 RESID 30 (I): HA 3.627 3.627 3.602 0.025 RESID 30 (I): C 176.229 176.229 177.630 -1.401 RESID 30 (I): CA 62.063 62.063 65.703 -3.640 RESID 30 (I): CB 35.940 35.940 36.755 -0.815 RESID 30 (I): H 7.363 7.363 8.412 -1.049 RESID 31 (W): N 116.714 116.714 115.838 0.876 RESID 31 (W): HA 4.150 4.150 4.314 -0.164 RESID 31 (W): C 178.092 178.092 176.669 1.423 RESID 31 (W): CA 59.618 59.618 58.104 1.514 RESID 31 (W): CB 29.628 29.628 29.107 0.521 RESID 31 (W): H 7.410 7.410 7.427 -0.017 RESID 32 (Y): N 112.769 112.769 114.150 -1.381 RESID 32 (Y): HA 4.766 4.766 4.729 0.037 RESID 32 (Y): C 175.767 175.767 175.414 0.353 RESID 32 (Y): CA 58.632 58.632 57.555 1.077 RESID 32 (Y): CB 40.222 40.222 39.142 1.080 RESID 32 (Y): H 7.577 7.577 7.248 0.329 RESID 33 (N): N 120.521 120.521 120.200 0.321 RESID 33 (N): HA 5.048 5.048 5.153 -0.105 RESID 33 (N): C 174.851 174.851 175.115 -0.264 RESID 33 (N): CA 52.320 52.320 52.737 -0.417 RESID 33 (N): CB 39.213 39.213 39.396 -0.183 RESID 33 (N): H 8.364 8.364 7.977 0.387 RESID 34 (R): N 126.163 126.163 125.618 0.545 RESID 34 (R): HA 4.185 4.185 3.995 0.190 RESID 34 (R): C 178.509 178.509 177.625 0.884 RESID 34 (R): CA 58.504 58.504 59.474 -0.970 RESID 34 (R): CB 29.493 29.493 29.965 -0.472 RESID 34 (R): H 8.830 8.830 8.888 -0.058 RESID 35 (E): N 118.994 118.994 117.632 1.362 RESID 35 (E): HA 4.160 4.160 4.317 -0.157 RESID 35 (E): C 179.839 179.839 178.241 1.598 RESID 35 (E): CA 60.191 60.191 58.639 1.552 RESID 35 (E): CB 29.433 29.433 28.885 0.548 RESID 35 (E): H 8.380 8.380 8.801 -0.421 RESID 36 (R): N 119.197 119.197 119.818 -0.621 RESID 36 (R): HA 4.400 4.400 4.551 -0.151 RESID 36 (R): C 178.217 178.217 178.617 -0.400 RESID 36 (R): CA 57.394 57.394 56.364 1.030 RESID 36 (R): CB 29.535 29.535 29.791 -0.256 RESID 36 (R): H 7.686 7.686 7.995 -0.308 RESID 37 (S): N 114.607 114.607 116.296 -1.689 RESID 37 (S): HA 3.899 3.899 4.068 -0.169 RESID 37 (S): C 178.298 178.298 176.206 2.092 RESID 37 (S): CA 62.455 62.455 61.983 0.472 RESID 37 (S): CB 62.542 62.542 62.634 -0.092 RESID 37 (S): H 8.282 8.282 8.277 0.005 RESID 38 (E): N 121.063 121.063 122.200 -1.137 RESID 38 (E): HA 3.756 3.756 4.203 -0.447 RESID 38 (E): C 177.182 177.182 178.740 -1.558 RESID 38 (E): CA 60.298 60.298 59.711 0.587 RESID 38 (E): CB 29.274 29.274 29.519 -0.245 RESID 38 (E): H 7.849 7.849 7.799 0.050 RESID 39 (E): N 119.119 119.119 119.023 0.096 RESID 39 (E): HA 4.229 4.229 4.180 0.049 RESID 39 (E): C 179.781 179.781 178.984 0.797 RESID 39 (E): CA 60.172 60.172 58.801 1.371 RESID 39 (E): CB 30.059 30.059 28.921 1.138 RESID 39 (E): H 7.686 7.686 7.994 -0.308 RESID 40 (L): N 120.164 120.164 120.400 -0.236 RESID 40 (L): HA 3.692 3.692 3.683 0.009 RESID 40 (L): C 177.155 177.155 178.007 -0.852 RESID 40 (L): CA 58.264 58.264 57.950 0.314 RESID 40 (L): CB 40.449 40.449 41.255 -0.806 RESID 40 (L): H 7.739 7.739 7.714 0.025 RESID 41 (F): N 118.207 118.207 116.736 1.471 RESID 41 (F): HA 3.805 3.805 4.065 -0.260 RESID 41 (F): C 176.387 176.387 177.697 -1.310 RESID 41 (F): CA 61.364 61.364 61.912 -0.548 RESID 41 (F): CB 38.069 38.069 38.191 -0.123 RESID 41 (F): H 7.825 7.825 7.290 0.535 RESID 42 (W): N 117.448 117.448 118.691 -1.243 RESID 42 (W): HA 4.124 4.124 4.184 -0.060 RESID 42 (W): C 179.071 179.071 178.486 0.585 RESID 42 (W): CA 60.079 60.079 60.995 -0.916 RESID 42 (W): CB 29.454 29.454 29.358 0.096 RESID 42 (W): H 8.266 8.266 8.782 -0.516 RESID 43 (E): N 120.573 120.573 120.064 0.509 RESID 43 (E): HA 4.159 4.159 4.012 0.147 RESID 43 (E): C 179.556 179.556 178.698 0.858 RESID 43 (E): CA 60.181 60.181 59.546 0.635 RESID 43 (E): CB 29.502 29.502 29.600 -0.098 RESID 43 (E): H 7.918 7.918 7.756 0.162 RESID 44 (V): N 119.502 119.502 115.810 3.692 RESID 44 (V): HA 3.445 3.445 3.579 -0.134 RESID 44 (V): C 178.356 178.356 177.303 1.053 RESID 44 (V): CA 66.390 66.390 65.272 1.119 RESID 44 (V): CB 31.220 31.220 31.204 0.016 RESID 44 (V): H 7.947 7.947 7.309 0.638 RESID 45 (M): N 117.691 117.691 118.982 -1.291 RESID 45 (M): HA 4.118 4.118 4.231 -0.113 RESID 45 (M): C 179.207 179.207 178.326 0.881 RESID 45 (M): CA 56.677 56.677 56.611 0.066 RESID 45 (M): CB 31.094 31.094 32.259 -1.165 RESID 45 (M): H 7.998 7.998 8.172 -0.174 RESID 46 (D): N 119.109 119.109 121.193 -2.084 RESID 46 (D): HA 4.541 4.541 4.416 0.125 RESID 46 (D): CA 56.942 56.942 57.387 -0.445 RESID 46 (D): CB 41.428 41.428 40.784 0.644 RESID 46 (D): H 7.773 7.773 8.169 -0.396 RESID 47 (E): N 118.018 118.018 118.177 -0.159 RESID 47 (E): HA 4.168 4.168 4.160 0.008 RESID 47 (E): C 177.957 177.957 177.523 0.434 RESID 47 (E): CA 57.977 57.977 58.437 -0.460 RESID 47 (E): CB 30.403 30.403 29.674 0.729 RESID 47 (E): H 7.608 7.608 7.978 -0.370 RESID 48 (V): N 115.277 115.277 114.981 0.296 RESID 48 (V): HA 4.105 4.105 4.285 -0.180 RESID 48 (V): CA 62.377 62.377 62.132 0.245 RESID 48 (V): CB 33.866 33.866 33.058 0.808 RESID 48 (V): H 7.508 7.508 7.832 -0.324 RESID 49 (H): N 121.222 121.222 122.338 -1.116 RESID 49 (H): HA 4.611 4.611 4.230 0.381 RESID 49 (H): CA 58.000 58.000 60.197 -2.197 RESID 49 (H): CB 29.529 29.529 30.101 -0.572 RESID 49 (H): H 8.099 8.099 8.153 -0.054 RESID 50 (E): HA 4.222 4.222 4.318 -0.096 RESID 50 (E): CA 57.629 57.629 58.424 -0.795 RESID 50 (E): CB 30.423 30.423 29.517 0.906 RESID 51 (E): N 119.589 119.589 115.587 4.002 RESID 51 (E): HA 4.234 4.234 4.602 -0.368 RESID 51 (E): C 176.279 176.279 175.764 0.515 RESID 51 (E): CA 56.547 56.547 56.382 0.165 RESID 51 (E): CB 30.581 30.581 30.445 0.136 RESID 51 (E): H 8.121 8.121 7.998 0.123 RESID 52 (E): N 122.410 122.410 116.881 5.529 RESID 52 (E): HA 4.310 4.310 4.096 0.214 RESID 52 (E): C 176.127 176.127 177.389 -1.262 RESID 52 (E): CA 56.508 56.508 56.362 0.146 RESID 52 (E): CB 30.565 30.565 31.756 -1.191 RESID 52 (E): H 8.412 8.412 7.661 0.751 RESID 53 (E): N 121.407 121.407 120.557 0.850 RESID 53 (E): HA 4.294 4.294 3.821 0.473 RESID 53 (E): C 176.242 176.242 177.468 -1.226 RESID 53 (E): CA 56.607 56.607 58.855 -2.248 RESID 53 (E): CB 30.439 30.439 28.807 1.632 RESID 53 (E): H 8.361 8.361 8.036 0.325 RESID 54 (F): N 121.128 121.128 112.925 8.203 RESID 54 (F): HA 4.594 4.594 4.794 -0.200 RESID 54 (F): C 176.021 176.021 174.803 1.218 RESID 54 (F): CA 57.554 57.554 56.326 1.228 RESID 54 (F): CB 40.192 40.192 38.389 1.803 RESID 54 (F): H 8.147 8.147 6.976 1.171 RESID 55 (A): N 126.124 126.124 122.426 3.698 RESID 55 (A): HA 4.421 4.421 4.655 -0.234 RESID 55 (A): C 177.391 177.391 178.046 -0.655 RESID 55 (A): CA 52.373 52.373 52.542 -0.169 RESID 55 (A): CB 19.512 19.512 20.000 -0.488 RESID 55 (A): H 8.124 8.124 8.021 0.103 RESID 56 (V): N 119.019 119.019 117.974 1.045 RESID 56 (V): HA 4.133 4.133 3.879 0.254 RESID 56 (V): C 176.128 176.128 176.693 -0.565 RESID 56 (V): CA 62.306 62.306 63.431 -1.125 RESID 56 (V): CB 33.274 33.274 31.153 2.121 RESID 56 (V): H 7.958 7.958 7.950 0.008 RESID 57 (E): N 124.588 124.588 118.542 6.046 RESID 57 (E): HA 4.495 4.495 4.153 0.342 RESID 57 (E): C 176.082 176.082 177.086 -1.004 RESID 57 (E): CA 56.056 56.056 57.299 -1.243 RESID 57 (E): CB 31.303 31.303 29.231 2.072 RESID 57 (E): H 8.413 8.413 8.258 0.155 RESID 58 (G): N 110.794 110.794 109.690 1.104 RESID 58 (G): C 170.660 170.660 172.617 -1.957 RESID 58 (G): CA 44.857 44.857 43.083 1.774 RESID 58 (G): H 8.040 8.040 7.769 0.271 RESID 59 (P): HA 4.431 4.431 4.390 0.041 RESID 59 (P): CA 63.088 63.088 62.729 0.359 RESID 59 (P): CB 32.474 32.474 33.068 -0.594 RESID 60 (L): N 120.609 120.609 119.177 1.432 RESID 60 (L): C 176.392 176.392 174.896 1.496 RESID 60 (L): CA 53.924 53.924 54.223 -0.299 RESID 60 (L): CB 45.038 45.038 45.468 -0.430 RESID 60 (L): H 8.367 8.367 7.942 0.425 RESID 61 (W): N 124.050 124.050 124.284 -0.234 RESID 61 (W): HA 4.961 4.961 4.886 0.075 RESID 61 (W): CA 56.133 56.133 56.786 -0.653 RESID 61 (W): CB 30.866 30.866 33.343 -2.477 RESID 61 (W): H 9.101 9.101 8.241 0.860 RESID 62 (I): N 121.315 121.315 121.599 -0.284 RESID 62 (I): C 174.576 174.576 174.998 -0.422 RESID 62 (I): CA 60.556 60.556 59.908 0.648 RESID 62 (I): CB 40.639 40.639 40.616 0.023 RESID 62 (I): H 7.863 7.863 8.434 -0.571 RESID 63 (Q): N 127.300 127.300 124.671 2.629 RESID 63 (Q): HA 4.534 4.534 4.915 -0.381 RESID 63 (Q): C 173.768 173.768 173.428 0.340 RESID 63 (Q): CA 54.409 54.409 54.853 -0.444 RESID 63 (Q): CB 30.309 30.309 32.581 -2.272 RESID 63 (Q): H 8.881 8.881 9.242 -0.361 RESID 64 (V): N 123.414 123.414 119.050 4.364 RESID 64 (V): HA 4.677 4.677 4.954 -0.277 RESID 64 (V): C 174.737 174.737 174.179 0.558 RESID 64 (V): CA 60.965 60.965 60.068 0.897 RESID 64 (V): CB 34.420 34.420 35.605 -1.185 RESID 64 (V): H 8.330 8.330 8.310 0.020 RESID 65 (Q): N 125.152 125.152 123.768 1.384 RESID 65 (Q): HA 4.751 4.751 4.679 0.072 RESID 65 (Q): C 174.043 174.043 174.142 -0.099 RESID 65 (Q): CA 54.421 54.421 54.111 0.310 RESID 65 (Q): CB 31.956 31.956 33.058 -1.102 RESID 65 (Q): H 8.938 8.938 8.869 0.069 RESID 66 (A): N 127.534 127.534 125.666 1.868 RESID 66 (A): HA 4.636 4.636 4.762 -0.126 RESID 66 (A): C 176.740 176.740 176.071 0.669 RESID 66 (A): CA 52.801 52.801 51.156 1.645 RESID 66 (A): CB 19.346 19.346 20.078 -0.732 RESID 66 (A): H 8.808 8.808 8.607 0.201 RESID 67 (L): N 124.609 124.609 124.003 0.606 RESID 67 (L): HA 4.785 4.785 4.814 -0.029 RESID 67 (L): C 177.190 177.190 177.842 -0.652 RESID 67 (L): CA 53.585 53.585 53.810 -0.225 RESID 67 (L): CB 43.846 43.846 44.406 -0.560 RESID 67 (L): H 8.541 8.541 8.831 -0.290 RESID 68 (D): N 120.713 120.713 119.888 0.825 RESID 68 (D): HA 4.430 4.430 4.459 -0.029 RESID 68 (D): C 177.319 177.319 176.935 0.384 RESID 68 (D): CA 58.090 58.090 56.663 1.427 RESID 68 (D): CB 40.915 40.915 41.068 -0.152 RESID 68 (D): H 8.539 8.539 8.637 -0.098 RESID 69 (K): HA 4.602 4.602 4.490 0.112 RESID 69 (K): C 176.282 176.282 174.329 1.953 RESID 69 (K): CA 55.817 55.817 55.010 0.807 RESID 69 (K): CB 33.563 33.563 32.731 0.832 RESID 70 (G): N 110.325 110.325 106.007 4.318 RESID 70 (G): C 169.572 169.572 171.421 -1.849 RESID 70 (G): CA 45.365 45.365 45.163 0.202 RESID 70 (G): H 6.977 6.977 6.842 0.135 RESID 71 (L): N 116.716 116.716 118.796 -2.080 RESID 71 (L): HA 5.016 5.016 5.086 -0.070 RESID 71 (L): C 174.299 174.299 175.186 -0.887 RESID 71 (L): CA 53.057 53.057 54.230 -1.173 RESID 71 (L): CB 45.892 45.892 46.902 -1.010 RESID 71 (L): H 8.032 8.032 8.505 -0.473 RESID 72 (E): N 120.507 120.507 121.680 -1.173 RESID 72 (E): HA 4.966 4.966 5.012 -0.046 RESID 72 (E): C 174.588 174.588 175.491 -0.903 RESID 72 (E): CA 55.034 55.034 55.957 -0.923 RESID 72 (E): CB 33.392 33.392 31.838 1.554 RESID 72 (E): H 8.739 8.739 8.476 0.263 RESID 73 (I): N 127.226 127.226 123.228 3.998 RESID 73 (I): HA 4.526 4.526 4.473 0.053 RESID 73 (I): C 173.786 173.786 174.260 -0.474 RESID 73 (I): CA 60.428 60.428 59.642 0.786 RESID 73 (I): CB 39.105 39.105 39.709 -0.604 RESID 73 (I): H 8.755 8.755 8.725 0.030 RESID 74 (I): N 126.107 126.107 128.207 -2.100 RESID 74 (I): HA 4.666 4.666 4.643 0.023 RESID 74 (I): C 175.304 175.304 174.369 0.935 RESID 74 (I): CA 60.808 60.808 59.490 1.318 RESID 74 (I): CB 40.432 40.432 41.066 -0.634 RESID 74 (I): H 8.691 8.691 8.916 -0.225 RESID 75 (V): N 128.967 128.967 123.279 5.688 RESID 75 (V): HA 4.605 4.605 5.277 -0.672 RESID 75 (V): C 174.187 174.187 174.452 -0.265 RESID 75 (V): CA 61.420 61.420 59.408 2.012 RESID 75 (V): CB 33.645 33.645 35.295 -1.650 RESID 75 (V): H 9.178 9.178 9.216 -0.038 RESID 76 (T): HA 5.743 5.743 4.902 0.841 RESID 76 (T): CA 59.957 59.957 59.937 0.020 RESID 76 (T): CB 71.833 71.833 71.889 -0.056 RESID 77 (K): N 124.204 124.204 119.946 4.258 RESID 77 (K): HA 4.588 4.588 4.804 -0.216 RESID 77 (K): CA 55.751 55.751 55.010 0.741 RESID 77 (K): CB 33.947 33.947 35.465 -1.518 RESID 77 (K): H 8.688 8.688 8.515 0.173 RESID 78 (A): N 125.102 125.102 123.588 1.514 RESID 78 (A): HA 3.976 3.976 4.079 -0.103 RESID 78 (A): C 176.776 176.776 177.110 -0.334 RESID 78 (A): CA 52.431 52.431 52.972 -0.541 RESID 78 (A): CB 19.542 19.542 19.023 0.519 RESID 78 (A): H 8.137 8.137 8.325 -0.188 RESID 79 (Q): HA 4.085 4.085 4.708 -0.623 RESID 79 (Q): CA 55.540 55.540 54.770 0.770 RESID 79 (Q): CB 29.617 29.617 31.260 -1.643 RESID 80 (L): HA 4.295 4.295 4.664 -0.369 RESID 80 (L): CA 55.034 55.034 54.906 0.128 RESID 80 (L): CB 42.320 42.320 42.368 -0.048 RESID 81 (S): N 116.580 116.580 117.749 -1.169 RESID 81 (S): HA 4.291 4.291 4.487 -0.196 RESID 81 (S): C 174.770 174.770 174.536 0.234 RESID 81 (S): CA 58.674 58.674 58.417 0.257 RESID 81 (S): CB 63.931 63.931 61.895 2.036 RESID 81 (S): H 8.214 8.214 8.378 -0.164 RESID 82 (K): N 122.968 122.968 120.064 2.904 RESID 82 (K): HA 4.283 4.283 4.100 0.183 RESID 82 (K): C 176.222 176.222 176.771 -0.549 RESID 82 (K): CA 56.542 56.542 57.846 -1.304 RESID 82 (K): CB 32.941 32.941 32.656 0.285 RESID 82 (K): H 8.255 8.255 7.937 0.318 RESID 83 (D): N 120.305 120.305 116.884 3.421 RESID 83 (D): HA 4.546 4.546 4.672 -0.126 RESID 83 (D): C 176.527 176.527 174.127 2.400 RESID 83 (D): CA 54.864 54.864 53.413 1.451 RESID 83 (D): CB 41.156 41.156 43.953 -2.797 RESID 83 (D): H 8.158 8.158 7.667 0.491 RESID 84 (L): N 121.499 121.499 122.571 -1.072 RESID 84 (L): HA 4.183 4.183 4.498 -0.315 RESID 84 (L): C 177.585 177.585 176.549 1.036 RESID 84 (L): CA 56.042 56.042 56.592 -0.550 RESID 84 (L): CB 42.379 42.379 43.666 -1.287 RESID 84 (L): H 7.955 7.955 8.260 -0.305 RESID 85 (D): N 119.668 119.668 120.415 -0.747 RESID 85 (D): HA 4.500 4.500 4.491 0.009 RESID 85 (D): C 176.445 176.445 176.632 -0.187 RESID 85 (D): CA 55.143 55.143 55.661 -0.518 RESID 85 (D): CB 41.116 41.116 41.444 -0.328 RESID 85 (D): H 8.207 8.207 8.469 -0.262 RESID 86 (K): N 119.760 119.760 119.016 0.744 RESID 86 (K): HA 4.253 4.253 4.519 -0.266 RESID 86 (K): C 176.336 176.336 174.612 1.724 RESID 86 (K): CA 56.519 56.519 55.918 0.601 RESID 86 (K): CB 33.072 33.072 33.818 -0.746 RESID 86 (K): H 7.843 7.843 7.971 -0.128 RESID 87 (L): N 122.086 122.086 120.411 1.675 RESID 87 (L): HA 4.309 4.309 4.702 -0.393 RESID 87 (L): C 176.952 176.952 175.179 1.773 RESID 87 (L): CA 55.369 55.369 53.828 1.541 RESID 87 (L): CB 42.407 42.407 44.247 -1.840 RESID 87 (L): H 8.008 8.008 7.763 0.245 RESID 88 (V): N 122.409 122.409 120.478 1.931 RESID 88 (V): HA 4.374 4.374 4.719 -0.345 RESID 88 (V): C 174.225 174.225 173.886 0.339 RESID 88 (V): CA 59.992 59.992 59.443 0.549 RESID 88 (V): CB 32.946 32.946 32.047 0.899 RESID 88 (V): H 7.919 7.919 8.284 -0.365 RESID 89 (P): HA 4.370 4.370 4.618 -0.248 RESID 89 (P): C 176.035 176.035 176.803 -0.768 RESID 89 (P): CA 63.592 63.592 62.611 0.981 RESID 89 (P): CB 32.218 32.218 32.321 -0.103 N HA C CA CB H RESID 3 (I): -1.399 -0.257 -0.826 1.219 0.436 -0.019 RESID 4 (E): 0.784 -0.099 0.238 0.584 -0.785 0.084 RESID 5 (R): 1.897 -0.092 -0.515 0.515 -0.055 0.196 RESID 6 (I): 3.000 0.110 -0.062 -0.067 0.472 -0.397 RESID 7 (N): -3.045 -0.230 1.529 1.020 -0.936 0.454 RESID 8 (E): 4.089 -0.117 0.618 2.881 0.412 0.219 RESID 9 (H): -1.281 0.148 ----- -0.560 0.570 -0.274 RESID 10 (T): -2.710 0.961 -0.570 -1.444 2.032 -1.517 RESID 11 (V): 4.069 -0.150 -1.577 0.554 0.156 0.292 RESID 12 (K): 5.072 0.127 -1.656 -0.427 0.688 0.592 RESID 13 (F): 10.016 -0.005 -0.557 -0.030 -0.430 0.110 RESID 14 (Y): -0.524 -0.058 1.274 -0.102 -0.688 -0.386 RESID 15 (M): -3.410 -0.386 -0.259 0.449 1.456 -0.836 RESID 16 (S): -2.740 0.052 0.085 -0.464 0.854 0.256 RESID 17 (Y): -3.442 0.068 0.567 1.853 -0.658 -0.057 RESID 18 (G): 1.013 ----- -0.505 0.738 ----- -0.369 RESID 19 (D): 0.131 -0.146 0.215 0.163 -0.000 0.127 RESID 20 (I): -2.136 -0.220 0.225 0.553 0.586 0.235 RESID 21 (E): -1.012 0.355 3.337 0.321 0.169 -0.146 RESID 22 (D): 3.646 -0.004 -0.343 0.937 -0.166 0.823 RESID 23 (R): -0.558 -0.006 -0.903 -0.042 0.074 -0.442 RESID 24 (G): 0.580 ----- -0.475 0.220 ----- 0.107 RESID 25 (F): -1.796 -0.079 -0.630 -0.246 1.768 -0.734 RESID 26 (D): 3.152 -0.060 0.543 0.673 0.329 0.497 RESID 27 (R): 0.997 -0.236 -1.074 0.373 -0.294 0.280 RESID 28 (E): -0.583 -0.428 -0.282 0.173 0.223 -0.117 RESID 29 (E): -2.374 -0.127 -0.678 -0.123 1.458 -0.636 RESID 30 (I): -3.713 0.025 -1.401 -3.640 -0.815 -1.049 RESID 31 (W): 0.876 -0.164 1.423 1.514 0.521 -0.017 RESID 32 (Y): -1.381 0.037 0.353 1.077 1.080 0.329 RESID 33 (N): 0.321 -0.105 -0.264 -0.417 -0.183 0.387 RESID 34 (R): 0.545 0.190 0.884 -0.970 -0.472 -0.058 RESID 35 (E): 1.362 -0.157 1.598 1.552 0.548 -0.421 RESID 36 (R): -0.621 -0.151 -0.400 1.030 -0.256 -0.308 RESID 37 (S): -1.689 -0.169 2.092 0.472 -0.092 0.005 RESID 38 (E): -1.137 -0.447 -1.558 0.587 -0.245 0.050 RESID 39 (E): 0.096 0.049 0.797 1.371 1.138 -0.308 RESID 40 (L): -0.236 0.009 -0.852 0.314 -0.806 0.025 RESID 41 (F): 1.471 -0.260 -1.310 -0.548 -0.123 0.535 RESID 42 (W): -1.243 -0.060 0.585 -0.916 0.096 -0.516 RESID 43 (E): 0.509 0.147 0.858 0.635 -0.098 0.162 RESID 44 (V): 3.692 -0.134 1.053 1.119 0.016 0.638 RESID 45 (M): -1.291 -0.113 0.881 0.066 -1.165 -0.174 RESID 46 (D): -2.084 0.125 ----- -0.445 0.644 -0.396 RESID 47 (E): -0.159 0.008 0.434 -0.460 0.729 -0.370 RESID 48 (V): 0.296 -0.180 ----- 0.245 0.808 -0.324 RESID 49 (H): -1.116 0.381 ----- -2.197 -0.572 -0.054 RESID 50 (E): ----- -0.096 ----- -0.795 0.906 ----- RESID 51 (E): 4.002 -0.368 0.515 0.165 0.136 0.123 RESID 52 (E): 5.529 0.214 -1.262 0.146 -1.191 0.751 RESID 53 (E): 0.850 0.473 -1.226 -2.248 1.632 0.325 RESID 54 (F): 8.203 -0.200 1.218 1.228 1.803 1.171 RESID 55 (A): 3.698 -0.234 -0.655 -0.169 -0.488 0.103 RESID 56 (V): 1.045 0.254 -0.565 -1.125 2.121 0.008 RESID 57 (E): 6.046 0.342 -1.004 -1.243 2.072 0.155 RESID 58 (G): 1.104 ----- -1.957 1.774 ----- 0.271 RESID 59 (P): ----- 0.041 ----- 0.359 -0.594 ----- RESID 60 (L): 1.432 ----- 1.496 -0.299 -0.430 0.425 RESID 61 (W): -0.234 0.075 ----- -0.653 -2.477 0.860 RESID 62 (I): -0.284 ----- -0.422 0.648 0.023 -0.571 RESID 63 (Q): 2.629 -0.381 0.340 -0.444 -2.272 -0.361 RESID 64 (V): 4.364 -0.277 0.558 0.897 -1.185 0.020 RESID 65 (Q): 1.384 0.072 -0.099 0.310 -1.102 0.069 RESID 66 (A): 1.868 -0.126 0.669 1.645 -0.732 0.201 RESID 67 (L): 0.606 -0.029 -0.652 -0.225 -0.560 -0.290 RESID 68 (D): 0.825 -0.029 0.384 1.427 -0.152 -0.098 RESID 69 (K): ----- 0.112 1.953 0.807 0.832 ----- RESID 70 (G): 4.318 ----- -1.849 0.202 ----- 0.135 RESID 71 (L): -2.080 -0.070 -0.887 -1.173 -1.010 -0.473 RESID 72 (E): -1.173 -0.046 -0.903 -0.923 1.554 0.263 RESID 73 (I): 3.998 0.053 -0.474 0.786 -0.604 0.030 RESID 74 (I): -2.100 0.023 0.935 1.318 -0.634 -0.225 RESID 75 (V): 5.688 -0.672 -0.265 2.012 -1.650 -0.038 RESID 76 (T): ----- 0.841 ----- 0.020 -0.056 ----- RESID 77 (K): 4.258 -0.216 ----- 0.741 -1.518 0.173 RESID 78 (A): 1.514 -0.103 -0.334 -0.541 0.519 -0.188 RESID 79 (Q): ----- -0.623 ----- 0.770 -1.643 ----- RESID 80 (L): ----- -0.369 ----- 0.128 -0.048 ----- RESID 81 (S): -1.169 -0.196 0.234 0.257 2.036 -0.164 RESID 82 (K): 2.904 0.183 -0.549 -1.304 0.285 0.318 RESID 83 (D): 3.421 -0.126 2.400 1.451 -2.797 0.491 RESID 84 (L): -1.072 -0.315 1.036 -0.550 -1.287 -0.305 RESID 85 (D): -0.747 0.009 -0.187 -0.518 -0.328 -0.262 RESID 86 (K): 0.744 -0.266 1.724 0.601 -0.746 -0.128 RESID 87 (L): 1.675 -0.393 1.773 1.541 -1.840 0.245 RESID 88 (V): 1.931 -0.345 0.339 0.549 0.899 -0.365 RESID 89 (P): ----- -0.248 -0.768 0.981 -0.103 ----- DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 81 Average Difference: -0.868 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 89 Average Difference: 0.075 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 77 Average Difference: -0.058 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 88 Average Difference: -0.213 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 84 Average Difference: 0.047 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 81 Average Difference: 0.015 +/- 0.429 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 120.987 2.965 RESID 2 (E): HA 4.681 4.681 4.866 -0.185 RESID 2 (E): C 174.704 174.704 174.720 -0.016 RESID 2 (E): CA 55.866 55.866 55.557 0.309 RESID 2 (E): CB 32.406 32.406 33.021 -0.615 RESID 2 (E): H 8.571 8.571 8.480 0.091 RESID 3 (I): N 121.558 121.558 122.947 -1.389 RESID 3 (I): HA 4.712 4.712 4.883 -0.171 RESID 3 (I): C 174.736 174.736 175.826 -1.090 RESID 3 (I): CA 60.277 60.277 58.640 1.637 RESID 3 (I): CB 40.861 40.861 40.928 -0.067 RESID 3 (I): H 8.565 8.565 8.517 0.048 RESID 4 (E): N 126.319 126.319 124.991 1.328 RESID 4 (E): HA 4.561 4.561 4.663 -0.102 RESID 4 (E): C 174.708 174.708 174.471 0.237 RESID 4 (E): CA 55.228 55.228 54.568 0.660 RESID 4 (E): CB 33.009 33.009 33.823 -0.814 RESID 4 (E): H 9.153 9.153 9.092 0.061 RESID 5 (R): N 127.727 127.727 125.797 1.930 RESID 5 (R): HA 4.560 4.560 4.634 -0.074 RESID 5 (R): C 175.807 175.807 176.344 -0.537 RESID 5 (R): CA 55.123 55.123 54.639 0.484 RESID 5 (R): CB 29.653 29.653 29.661 -0.008 RESID 5 (R): H 9.002 9.002 8.806 0.196 RESID 6 (I): N 129.149 129.149 126.206 2.943 RESID 6 (I): HA 3.904 3.904 3.830 0.074 RESID 6 (I): C 176.468 176.468 176.564 -0.096 RESID 6 (I): CA 62.971 62.971 62.568 0.403 RESID 6 (I): CB 38.162 38.162 37.728 0.434 RESID 6 (I): H 8.030 8.030 8.314 -0.284 RESID 7 (N): N 112.808 112.808 116.416 -3.608 RESID 7 (N): HA 4.559 4.559 4.733 -0.174 RESID 7 (N): C 175.254 175.254 173.940 1.314 RESID 7 (N): CA 52.853 52.853 51.346 1.507 RESID 7 (N): CB 38.275 38.275 39.499 -1.224 RESID 7 (N): H 8.147 8.147 7.751 0.396 RESID 8 (E): N 121.087 121.087 118.446 2.641 RESID 8 (E): HA 4.050 4.050 4.089 -0.039 RESID 8 (E): C 176.486 176.486 175.999 0.487 RESID 8 (E): CA 59.802 59.802 57.045 2.756 RESID 8 (E): CB 29.451 29.451 28.865 0.586 RESID 8 (E): H 8.770 8.770 8.607 0.163 RESID 9 (H): N 113.719 113.719 115.270 -1.551 RESID 9 (H): HA 4.965 4.965 4.816 0.149 RESID 9 (H): CA 55.805 55.805 56.522 -0.717 RESID 9 (H): CB 32.984 32.984 32.301 0.683 RESID 9 (H): H 7.921 7.921 8.200 -0.279 RESID 10 (T): N 116.218 116.218 118.626 -2.408 RESID 10 (T): HA 5.736 5.736 4.754 0.982 RESID 10 (T): C 173.396 173.396 173.917 -0.521 RESID 10 (T): CA 62.820 62.820 64.325 -1.505 RESID 10 (T): CB 71.465 71.465 69.570 1.895 RESID 10 (T): H 7.349 7.349 8.861 -1.512 RESID 11 (V): N 124.880 124.880 119.440 5.440 RESID 11 (V): HA 4.857 4.857 5.060 -0.203 RESID 11 (V): C 172.156 172.156 173.688 -1.532 RESID 11 (V): CA 59.876 59.876 59.157 0.719 RESID 11 (V): CB 35.986 35.986 35.606 0.380 RESID 11 (V): H 9.043 9.043 8.778 0.265 RESID 12 (K): N 124.164 124.164 119.600 4.564 RESID 12 (K): HA 5.584 5.584 5.441 0.143 RESID 12 (K): C 173.380 173.380 175.018 -1.638 RESID 12 (K): CA 54.205 54.205 54.470 -0.265 RESID 12 (K): CB 37.457 37.457 36.828 0.629 RESID 12 (K): H 8.884 8.884 8.399 0.485 RESID 13 (F): N 124.228 124.228 114.351 9.877 RESID 13 (F): HA 5.328 5.328 5.366 -0.038 RESID 13 (F): C 172.237 172.237 172.772 -0.535 RESID 13 (F): CA 55.986 55.986 56.108 -0.122 RESID 13 (F): CB 41.916 41.916 42.269 -0.353 RESID 13 (F): H 8.989 8.989 8.917 0.072 RESID 14 (Y): N 121.263 121.263 121.245 0.018 RESID 14 (Y): HA 5.387 5.387 5.506 -0.119 RESID 14 (Y): C 174.713 174.713 173.457 1.256 RESID 14 (Y): CA 55.953 55.953 55.827 0.126 RESID 14 (Y): CB 41.508 41.508 42.666 -1.158 RESID 14 (Y): H 8.670 8.670 9.154 -0.484 RESID 15 (M): N 124.869 124.869 126.409 -1.540 RESID 15 (M): HA 4.417 4.417 4.644 -0.227 RESID 15 (M): C 173.614 173.614 173.857 -0.243 RESID 15 (M): CA 54.305 54.305 54.589 -0.284 RESID 15 (M): CB 37.439 37.439 35.314 2.125 RESID 15 (M): H 7.927 7.927 8.488 -0.561 RESID 16 (S): N 120.626 120.626 123.223 -2.597 RESID 16 (S): HA 4.396 4.396 4.240 0.156 RESID 16 (S): C 175.508 175.508 175.987 -0.479 RESID 16 (S): CA 57.637 57.637 58.705 -1.068 RESID 16 (S): CB 65.033 65.033 63.733 1.300 RESID 16 (S): H 9.061 9.061 8.534 0.527 RESID 17 (Y): N 119.917 119.917 124.042 -4.125 RESID 17 (Y): HA 4.360 4.360 4.298 0.062 RESID 17 (Y): C 178.684 178.684 178.046 0.638 RESID 17 (Y): CA 61.956 61.956 60.444 1.512 RESID 17 (Y): CB 36.989 36.989 37.649 -0.660 RESID 17 (Y): H 8.411 8.411 8.542 -0.131 RESID 18 (G): N 107.011 107.011 105.100 1.911 RESID 18 (G): C 175.454 175.454 175.608 -0.154 RESID 18 (G): CA 47.446 47.446 45.511 1.935 RESID 18 (G): H 8.534 8.534 8.650 -0.116 RESID 19 (D): N 122.947 122.947 123.156 -0.209 RESID 19 (D): HA 4.392 4.392 4.434 -0.042 RESID 19 (D): C 179.020 179.020 178.101 0.919 RESID 19 (D): CA 57.443 57.443 57.521 -0.078 RESID 19 (D): CB 40.914 40.914 41.049 -0.135 RESID 19 (D): H 7.788 7.788 7.914 -0.126 RESID 20 (I): N 119.114 119.114 119.452 -0.338 RESID 20 (I): HA 3.528 3.528 3.629 -0.101 RESID 20 (I): C 177.939 177.939 177.508 0.431 RESID 20 (I): CA 66.310 66.310 65.363 0.947 RESID 20 (I): CB 38.886 38.886 38.236 0.650 RESID 20 (I): H 7.762 7.762 7.344 0.418 RESID 21 (E): N 119.999 119.999 120.079 -0.080 RESID 21 (E): HA 4.582 4.582 4.338 0.244 RESID 21 (E): C 181.888 181.888 179.414 2.474 RESID 21 (E): CA 59.207 59.207 58.894 0.313 RESID 21 (E): CB 29.414 29.414 29.304 0.110 RESID 21 (E): H 8.113 8.113 8.256 -0.143 RESID 22 (D): N 122.667 122.667 121.530 1.137 RESID 22 (D): HA 4.474 4.474 4.491 -0.017 RESID 22 (D): C 178.184 178.184 178.153 0.031 RESID 22 (D): CA 57.335 57.335 56.594 0.741 RESID 22 (D): CB 40.867 40.867 40.905 -0.038 RESID 22 (D): H 8.699 8.699 8.095 0.604 RESID 23 (R): N 116.862 116.862 117.346 -0.484 RESID 23 (R): HA 4.344 4.344 4.338 0.006 RESID 23 (R): C 176.101 176.101 177.305 -1.204 RESID 23 (R): CA 56.652 56.652 56.791 -0.139 RESID 23 (R): CB 30.797 30.797 30.633 0.165 RESID 23 (R): H 7.380 7.380 7.739 -0.359 RESID 24 (G): N 106.318 106.318 105.659 0.659 RESID 24 (G): C 174.117 174.117 174.813 -0.696 RESID 24 (G): CA 45.493 45.493 45.337 0.157 RESID 24 (G): H 8.004 8.004 7.934 0.070 RESID 25 (F): N 118.274 118.274 120.318 -2.044 RESID 25 (F): HA 4.622 4.622 4.671 -0.049 RESID 25 (F): C 174.127 174.127 174.962 -0.835 RESID 25 (F): CA 56.930 56.930 57.078 -0.148 RESID 25 (F): CB 41.871 41.871 40.090 1.781 RESID 25 (F): H 7.550 7.550 8.197 -0.647 RESID 26 (D): N 121.320 121.320 118.592 2.728 RESID 26 (D): HA 4.894 4.894 4.965 -0.071 RESID 26 (D): C 177.370 177.370 177.272 0.098 RESID 26 (D): CA 53.107 53.107 52.614 0.493 RESID 26 (D): CB 44.066 44.066 43.956 0.110 RESID 26 (D): H 8.891 8.891 8.529 0.362 RESID 27 (R): N 124.100 124.100 124.250 -0.150 RESID 27 (R): HA 3.842 3.842 3.982 -0.140 RESID 27 (R): C 176.201 176.201 177.360 -1.159 RESID 27 (R): CA 59.857 59.857 58.962 0.894 RESID 27 (R): CB 29.675 29.675 30.267 -0.592 RESID 27 (R): H 9.033 9.033 8.776 0.257 RESID 28 (E): N 118.451 118.451 118.352 0.099 RESID 28 (E): HA 4.037 4.037 4.405 -0.368 RESID 28 (E): C 178.889 178.889 179.281 -0.392 RESID 28 (E): CA 59.255 59.255 58.999 0.256 RESID 28 (E): CB 29.450 29.450 29.770 -0.320 RESID 28 (E): H 8.362 8.362 7.851 0.511 RESID 29 (E): N 118.302 118.302 120.625 -2.323 RESID 29 (E): HA 4.085 4.085 4.159 -0.074 RESID 29 (E): C 178.137 178.137 178.889 -0.752 RESID 29 (E): CA 58.960 58.960 59.187 -0.227 RESID 29 (E): CB 30.452 30.452 29.116 1.335 RESID 29 (E): H 7.821 7.821 8.101 -0.280 RESID 30 (I): N 115.456 115.456 118.986 -3.530 RESID 30 (I): HA 3.627 3.627 3.681 -0.054 RESID 30 (I): C 176.229 176.229 177.714 -1.485 RESID 30 (I): CA 62.063 62.063 65.745 -3.682 RESID 30 (I): CB 35.940 35.940 36.841 -0.901 RESID 30 (I): H 7.363 7.363 8.311 -0.948 RESID 31 (W): N 116.714 116.714 116.681 0.033 RESID 31 (W): HA 4.150 4.150 4.318 -0.168 RESID 31 (W): C 178.092 178.092 176.957 1.135 RESID 31 (W): CA 59.618 59.618 58.198 1.420 RESID 31 (W): CB 29.628 29.628 29.174 0.454 RESID 31 (W): H 7.410 7.410 7.347 0.063 RESID 32 (Y): N 112.769 112.769 114.163 -1.394 RESID 32 (Y): HA 4.766 4.766 4.739 0.027 RESID 32 (Y): C 175.767 175.767 175.396 0.371 RESID 32 (Y): CA 58.632 58.632 57.614 1.018 RESID 32 (Y): CB 40.222 40.222 39.025 1.197 RESID 32 (Y): H 7.577 7.577 7.248 0.329 RESID 33 (N): N 120.521 120.521 119.172 1.349 RESID 33 (N): HA 5.048 5.048 5.051 -0.003 RESID 33 (N): C 174.851 174.851 174.847 0.004 RESID 33 (N): CA 52.320 52.320 52.905 -0.585 RESID 33 (N): CB 39.213 39.213 39.948 -0.735 RESID 33 (N): H 8.364 8.364 7.957 0.407 RESID 34 (R): N 126.163 126.163 126.425 -0.262 RESID 34 (R): HA 4.185 4.185 3.929 0.256 RESID 34 (R): C 178.509 178.509 177.997 0.512 RESID 34 (R): CA 58.504 58.504 60.431 -1.927 RESID 34 (R): CB 29.493 29.493 30.380 -0.887 RESID 34 (R): H 8.830 8.830 8.979 -0.149 RESID 35 (E): N 118.994 118.994 116.547 2.447 RESID 35 (E): HA 4.160 4.160 4.216 -0.056 RESID 35 (E): C 179.839 179.839 178.608 1.231 RESID 35 (E): CA 60.191 60.191 58.900 1.291 RESID 35 (E): CB 29.433 29.433 29.091 0.342 RESID 35 (E): H 8.380 8.380 8.856 -0.476 RESID 36 (R): N 119.197 119.197 119.102 0.095 RESID 36 (R): HA 4.400 4.400 4.543 -0.143 RESID 36 (R): C 178.217 178.217 178.721 -0.504 RESID 36 (R): CA 57.394 57.394 56.672 0.722 RESID 36 (R): CB 29.535 29.535 29.805 -0.270 RESID 36 (R): H 7.686 7.686 8.093 -0.407 RESID 37 (S): N 114.607 114.607 116.539 -1.932 RESID 37 (S): HA 3.899 3.899 4.194 -0.295 RESID 37 (S): C 178.298 178.298 176.407 1.891 RESID 37 (S): CA 62.455 62.455 61.855 0.600 RESID 37 (S): CB 62.542 62.542 62.746 -0.204 RESID 37 (S): H 8.282 8.282 8.238 0.044 RESID 38 (E): N 121.063 121.063 122.472 -1.409 RESID 38 (E): HA 3.756 3.756 4.248 -0.492 RESID 38 (E): C 177.182 177.182 178.849 -1.667 RESID 38 (E): CA 60.298 60.298 59.894 0.404 RESID 38 (E): CB 29.274 29.274 29.661 -0.387 RESID 38 (E): H 7.849 7.849 7.906 -0.057 RESID 39 (E): N 119.119 119.119 119.016 0.103 RESID 39 (E): HA 4.229 4.229 4.230 -0.001 RESID 39 (E): C 179.781 179.781 179.043 0.738 RESID 39 (E): CA 60.172 60.172 58.859 1.313 RESID 39 (E): CB 30.059 30.059 28.990 1.069 RESID 39 (E): H 7.686 7.686 7.877 -0.191 RESID 40 (L): N 120.164 120.164 120.540 -0.376 RESID 40 (L): HA 3.692 3.692 3.664 0.028 RESID 40 (L): C 177.155 177.155 177.832 -0.677 RESID 40 (L): CA 58.264 58.264 58.214 0.050 RESID 40 (L): CB 40.449 40.449 41.351 -0.902 RESID 40 (L): H 7.739 7.739 7.927 -0.188 RESID 41 (F): N 118.207 118.207 116.954 1.253 RESID 41 (F): HA 3.805 3.805 4.113 -0.308 RESID 41 (F): C 176.387 176.387 177.682 -1.295 RESID 41 (F): CA 61.364 61.364 61.743 -0.380 RESID 41 (F): CB 38.069 38.069 38.202 -0.133 RESID 41 (F): H 7.825 7.825 7.258 0.567 RESID 42 (W): N 117.448 117.448 118.508 -1.060 RESID 42 (W): HA 4.124 4.124 4.191 -0.067 RESID 42 (W): C 179.071 179.071 178.455 0.616 RESID 42 (W): CA 60.079 60.079 60.955 -0.876 RESID 42 (W): CB 29.454 29.454 29.198 0.256 RESID 42 (W): H 8.266 8.266 8.756 -0.490 RESID 43 (E): N 120.573 120.573 119.570 1.003 RESID 43 (E): HA 4.159 4.159 4.051 0.108 RESID 43 (E): C 179.556 179.556 178.725 0.831 RESID 43 (E): CA 60.181 60.181 59.478 0.703 RESID 43 (E): CB 29.502 29.502 29.078 0.424 RESID 43 (E): H 7.918 7.918 7.771 0.147 RESID 44 (V): N 119.502 119.502 116.226 3.276 RESID 44 (V): HA 3.445 3.445 3.682 -0.237 RESID 44 (V): C 178.356 178.356 177.393 0.963 RESID 44 (V): CA 66.390 66.390 65.195 1.195 RESID 44 (V): CB 31.220 31.220 30.769 0.451 RESID 44 (V): H 7.947 7.947 7.284 0.663 RESID 45 (M): N 117.691 117.691 118.024 -0.333 RESID 45 (M): HA 4.118 4.118 4.232 -0.114 RESID 45 (M): C 179.207 179.207 179.092 0.115 RESID 45 (M): CA 56.677 56.677 57.633 -0.956 RESID 45 (M): CB 31.094 31.094 31.424 -0.331 RESID 45 (M): H 7.998 7.998 8.314 -0.316 RESID 46 (D): N 119.109 119.109 121.663 -2.554 RESID 46 (D): HA 4.541 4.541 4.446 0.095 RESID 46 (D): CA 56.942 56.942 57.506 -0.564 RESID 46 (D): CB 41.428 41.428 40.782 0.646 RESID 46 (D): H 7.773 7.773 8.271 -0.498 RESID 47 (E): N 118.018 118.018 118.103 -0.085 RESID 47 (E): HA 4.168 4.168 4.149 0.019 RESID 47 (E): C 177.957 177.957 177.668 0.289 RESID 47 (E): CA 57.977 57.977 58.375 -0.398 RESID 47 (E): CB 30.403 30.403 29.657 0.746 RESID 47 (E): H 7.608 7.608 8.137 -0.529 RESID 48 (V): N 115.277 115.277 115.095 0.182 RESID 48 (V): HA 4.105 4.105 4.262 -0.157 RESID 48 (V): CA 62.377 62.377 62.076 0.301 RESID 48 (V): CB 33.866 33.866 33.465 0.401 RESID 48 (V): H 7.508 7.508 7.703 -0.195 RESID 49 (H): N 121.222 121.222 122.129 -0.907 RESID 49 (H): HA 4.611 4.611 4.223 0.388 RESID 49 (H): CA 58.000 58.000 60.852 -2.852 RESID 49 (H): CB 29.529 29.529 30.329 -0.800 RESID 49 (H): H 8.099 8.099 7.917 0.182 RESID 50 (E): HA 4.222 4.222 4.306 -0.084 RESID 50 (E): CA 57.629 57.629 58.551 -0.922 RESID 50 (E): CB 30.423 30.423 29.421 1.002 RESID 51 (E): N 119.589 119.589 118.479 1.110 RESID 51 (E): HA 4.234 4.234 4.396 -0.162 RESID 51 (E): C 176.279 176.279 178.486 -2.207 RESID 51 (E): CA 56.547 56.547 57.660 -1.113 RESID 51 (E): CB 30.581 30.581 30.820 -0.239 RESID 51 (E): H 8.121 8.121 8.288 -0.167 RESID 52 (E): N 122.410 122.410 121.053 1.357 RESID 52 (E): HA 4.310 4.310 4.090 0.220 RESID 52 (E): C 176.127 176.127 178.713 -2.586 RESID 52 (E): CA 56.508 56.508 59.224 -2.716 RESID 52 (E): CB 30.565 30.565 29.546 1.020 RESID 52 (E): H 8.412 8.412 8.475 -0.063 RESID 53 (E): N 121.407 121.407 118.810 2.597 RESID 53 (E): HA 4.294 4.294 3.979 0.315 RESID 53 (E): C 176.242 176.242 177.987 -1.745 RESID 53 (E): CA 56.607 56.607 58.516 -1.909 RESID 53 (E): CB 30.439 30.439 28.561 1.879 RESID 53 (E): H 8.361 8.361 8.014 0.347 RESID 54 (F): N 121.128 121.128 119.711 1.417 RESID 54 (F): HA 4.594 4.594 4.414 0.180 RESID 54 (F): C 176.021 176.021 175.652 0.369 RESID 54 (F): CA 57.554 57.554 58.768 -1.214 RESID 54 (F): CB 40.192 40.192 40.100 0.092 RESID 54 (F): H 8.147 8.147 7.794 0.353 RESID 55 (A): N 126.124 126.124 119.823 6.301 RESID 55 (A): HA 4.421 4.421 4.444 -0.023 RESID 55 (A): C 177.391 177.391 176.503 0.888 RESID 55 (A): CA 52.373 52.373 52.021 0.352 RESID 55 (A): CB 19.512 19.512 20.799 -1.288 RESID 55 (A): H 8.124 8.124 8.025 0.099 RESID 56 (V): N 119.019 119.019 122.310 -3.291 RESID 56 (V): HA 4.133 4.133 4.008 0.125 RESID 56 (V): C 176.128 176.128 174.824 1.304 RESID 56 (V): CA 62.306 62.306 63.007 -0.701 RESID 56 (V): CB 33.274 33.274 30.541 2.732 RESID 56 (V): H 7.958 7.958 7.874 0.084 RESID 57 (E): N 124.588 124.588 124.408 0.180 RESID 57 (E): HA 4.495 4.495 4.470 0.025 RESID 57 (E): C 176.082 176.082 175.875 0.207 RESID 57 (E): CA 56.056 56.056 56.058 -0.002 RESID 57 (E): CB 31.303 31.303 29.950 1.353 RESID 57 (E): H 8.413 8.413 8.512 -0.099 RESID 58 (G): N 110.794 110.794 109.434 1.360 RESID 58 (G): C 170.660 170.660 172.157 -1.497 RESID 58 (G): CA 44.857 44.857 44.765 0.092 RESID 58 (G): H 8.040 8.040 8.019 0.021 RESID 59 (P): HA 4.431 4.431 4.490 -0.059 RESID 59 (P): CA 63.088 63.088 62.468 0.620 RESID 59 (P): CB 32.474 32.474 32.663 -0.189 RESID 60 (L): N 120.609 120.609 119.389 1.220 RESID 60 (L): C 176.392 176.392 175.003 1.389 RESID 60 (L): CA 53.924 53.924 54.225 -0.301 RESID 60 (L): CB 45.038 45.038 45.255 -0.217 RESID 60 (L): H 8.367 8.367 7.940 0.427 RESID 61 (W): N 124.050 124.050 124.107 -0.057 RESID 61 (W): HA 4.961 4.961 4.866 0.095 RESID 61 (W): CA 56.133 56.133 56.799 -0.666 RESID 61 (W): CB 30.866 30.866 33.192 -2.326 RESID 61 (W): H 9.101 9.101 8.234 0.867 RESID 62 (I): N 121.315 121.315 121.087 0.228 RESID 62 (I): C 174.576 174.576 174.712 -0.136 RESID 62 (I): CA 60.556 60.556 59.497 1.059 RESID 62 (I): CB 40.639 40.639 41.355 -0.716 RESID 62 (I): H 7.863 7.863 8.514 -0.651 RESID 63 (Q): N 127.300 127.300 124.967 2.333 RESID 63 (Q): HA 4.534 4.534 4.809 -0.275 RESID 63 (Q): C 173.768 173.768 173.515 0.253 RESID 63 (Q): CA 54.409 54.409 54.902 -0.493 RESID 63 (Q): CB 30.309 30.309 33.395 -3.086 RESID 63 (Q): H 8.881 8.881 9.253 -0.372 RESID 64 (V): N 123.414 123.414 121.636 1.778 RESID 64 (V): HA 4.677 4.677 5.025 -0.348 RESID 64 (V): C 174.737 174.737 173.646 1.091 RESID 64 (V): CA 60.965 60.965 59.718 1.247 RESID 64 (V): CB 34.420 34.420 35.239 -0.819 RESID 64 (V): H 8.330 8.330 8.360 -0.030 RESID 65 (Q): N 125.152 125.152 123.502 1.650 RESID 65 (Q): HA 4.751 4.751 4.672 0.079 RESID 65 (Q): C 174.043 174.043 173.585 0.458 RESID 65 (Q): CA 54.421 54.421 53.633 0.788 RESID 65 (Q): CB 31.956 31.956 32.307 -0.351 RESID 65 (Q): H 8.938 8.938 8.881 0.057 RESID 66 (A): N 127.534 127.534 123.948 3.586 RESID 66 (A): HA 4.636 4.636 4.900 -0.264 RESID 66 (A): C 176.740 176.740 176.283 0.457 RESID 66 (A): CA 52.801 52.801 51.251 1.550 RESID 66 (A): CB 19.346 19.346 20.261 -0.915 RESID 66 (A): H 8.808 8.808 8.615 0.193 RESID 67 (L): N 124.609 124.609 122.514 2.095 RESID 67 (L): HA 4.785 4.785 4.782 0.003 RESID 67 (L): C 177.190 177.190 177.625 -0.435 RESID 67 (L): CA 53.585 53.585 53.911 -0.326 RESID 67 (L): CB 43.846 43.846 44.676 -0.830 RESID 67 (L): H 8.541 8.541 8.733 -0.192 RESID 68 (D): N 120.713 120.713 119.673 1.040 RESID 68 (D): HA 4.430 4.430 4.466 -0.036 RESID 68 (D): C 177.319 177.319 176.946 0.373 RESID 68 (D): CA 58.090 58.090 56.620 1.470 RESID 68 (D): CB 40.915 40.915 41.097 -0.182 RESID 68 (D): H 8.539 8.539 8.638 -0.099 RESID 69 (K): HA 4.602 4.602 4.585 0.017 RESID 69 (K): C 176.282 176.282 174.384 1.898 RESID 69 (K): CA 55.817 55.817 54.914 0.903 RESID 69 (K): CB 33.563 33.563 32.377 1.185 RESID 70 (G): N 110.325 110.325 105.823 4.502 RESID 70 (G): C 169.572 169.572 171.321 -1.749 RESID 70 (G): CA 45.365 45.365 45.331 0.034 RESID 70 (G): H 6.977 6.977 7.008 -0.031 RESID 71 (L): N 116.716 116.716 118.822 -2.106 RESID 71 (L): HA 5.016 5.016 5.125 -0.109 RESID 71 (L): C 174.299 174.299 175.148 -0.849 RESID 71 (L): CA 53.057 53.057 54.336 -1.279 RESID 71 (L): CB 45.892 45.892 46.913 -1.021 RESID 71 (L): H 8.032 8.032 8.455 -0.423 RESID 72 (E): N 120.507 120.507 121.743 -1.236 RESID 72 (E): HA 4.966 4.966 5.049 -0.083 RESID 72 (E): C 174.588 174.588 175.476 -0.888 RESID 72 (E): CA 55.034 55.034 55.763 -0.729 RESID 72 (E): CB 33.392 33.392 31.646 1.746 RESID 72 (E): H 8.739 8.739 8.697 0.042 RESID 73 (I): N 127.226 127.226 124.985 2.241 RESID 73 (I): HA 4.526 4.526 4.499 0.027 RESID 73 (I): C 173.786 173.786 174.475 -0.689 RESID 73 (I): CA 60.428 60.428 59.455 0.973 RESID 73 (I): CB 39.105 39.105 39.053 0.052 RESID 73 (I): H 8.755 8.755 8.780 -0.025 RESID 74 (I): N 126.107 126.107 127.651 -1.544 RESID 74 (I): HA 4.666 4.666 4.636 0.030 RESID 74 (I): C 175.304 175.304 174.805 0.499 RESID 74 (I): CA 60.808 60.808 59.333 1.475 RESID 74 (I): CB 40.432 40.432 40.532 -0.100 RESID 74 (I): H 8.691 8.691 8.912 -0.221 RESID 75 (V): N 128.967 128.967 120.731 8.236 RESID 75 (V): HA 4.605 4.605 5.360 -0.755 RESID 75 (V): C 174.187 174.187 174.757 -0.570 RESID 75 (V): CA 61.420 61.420 59.531 1.889 RESID 75 (V): CB 33.645 33.645 35.048 -1.403 RESID 75 (V): H 9.178 9.178 9.238 -0.060 RESID 76 (T): HA 5.743 5.743 4.924 0.819 RESID 76 (T): CA 59.957 59.957 59.588 0.369 RESID 76 (T): CB 71.833 71.833 72.132 -0.299 RESID 77 (K): N 124.204 124.204 120.178 4.026 RESID 77 (K): HA 4.588 4.588 4.860 -0.272 RESID 77 (K): CA 55.751 55.751 54.228 1.523 RESID 77 (K): CB 33.947 33.947 34.925 -0.978 RESID 77 (K): H 8.688 8.688 8.494 0.194 RESID 78 (A): N 125.102 125.102 122.691 2.411 RESID 78 (A): HA 3.976 3.976 4.016 -0.040 RESID 78 (A): C 176.776 176.776 177.215 -0.439 RESID 78 (A): CA 52.431 52.431 52.804 -0.373 RESID 78 (A): CB 19.542 19.542 18.582 0.960 RESID 78 (A): H 8.137 8.137 8.570 -0.433 RESID 79 (Q): HA 4.085 4.085 4.159 -0.074 RESID 79 (Q): CA 55.540 55.540 55.619 -0.079 RESID 79 (Q): CB 29.617 29.617 29.343 0.274 RESID 80 (L): HA 4.295 4.295 4.345 -0.050 RESID 80 (L): CA 55.034 55.034 54.815 0.219 RESID 80 (L): CB 42.320 42.320 43.266 -0.946 RESID 81 (S): N 116.580 116.580 120.173 -3.593 RESID 81 (S): HA 4.291 4.291 4.083 0.208 RESID 81 (S): C 174.770 174.770 175.952 -1.182 RESID 81 (S): CA 58.674 58.674 60.812 -2.138 RESID 81 (S): CB 63.931 63.931 62.858 1.073 RESID 81 (S): H 8.214 8.214 8.676 -0.462 RESID 82 (K): N 122.968 122.968 122.272 0.696 RESID 82 (K): HA 4.283 4.283 4.059 0.224 RESID 82 (K): C 176.222 176.222 178.801 -2.579 RESID 82 (K): CA 56.542 56.542 58.458 -1.916 RESID 82 (K): CB 32.941 32.941 31.717 1.224 RESID 82 (K): H 8.255 8.255 8.236 0.019 RESID 83 (D): N 120.305 120.305 118.055 2.250 RESID 83 (D): HA 4.546 4.546 4.547 -0.001 RESID 83 (D): C 176.527 176.527 176.543 -0.016 RESID 83 (D): CA 54.864 54.864 55.366 -0.502 RESID 83 (D): CB 41.156 41.156 40.431 0.725 RESID 83 (D): H 8.158 8.158 8.064 0.094 RESID 84 (L): N 121.499 121.499 116.570 4.929 RESID 84 (L): HA 4.183 4.183 4.468 -0.285 RESID 84 (L): C 177.585 177.585 177.106 0.479 RESID 84 (L): CA 56.042 56.042 55.411 0.631 RESID 84 (L): CB 42.379 42.379 43.540 -1.161 RESID 84 (L): H 7.955 7.955 7.450 0.504 RESID 85 (D): N 119.668 119.668 119.345 0.323 RESID 85 (D): HA 4.500 4.500 4.474 0.026 RESID 85 (D): C 176.445 176.445 176.998 -0.553 RESID 85 (D): CA 55.143 55.143 56.094 -0.951 RESID 85 (D): CB 41.116 41.116 41.693 -0.577 RESID 85 (D): H 8.207 8.207 8.258 -0.051 RESID 86 (K): N 119.760 119.760 120.282 -0.522 RESID 86 (K): HA 4.253 4.253 4.222 0.031 RESID 86 (K): C 176.336 176.336 175.854 0.482 RESID 86 (K): CA 56.519 56.519 56.306 0.213 RESID 86 (K): CB 33.072 33.072 32.819 0.253 RESID 86 (K): H 7.843 7.843 7.913 -0.070 RESID 87 (L): N 122.086 122.086 122.668 -0.582 RESID 87 (L): HA 4.309 4.309 4.246 0.063 RESID 87 (L): C 176.952 176.952 177.728 -0.776 RESID 87 (L): CA 55.369 55.369 54.743 0.626 RESID 87 (L): CB 42.407 42.407 42.014 0.393 RESID 87 (L): H 8.008 8.008 8.282 -0.274 RESID 88 (V): N 122.409 122.409 118.170 4.239 RESID 88 (V): HA 4.374 4.374 4.691 -0.317 RESID 88 (V): C 174.225 174.225 174.247 -0.022 RESID 88 (V): CA 59.992 59.992 59.023 0.969 RESID 88 (V): CB 32.946 32.946 32.245 0.701 RESID 88 (V): H 7.919 7.919 8.034 -0.116 RESID 89 (P): HA 4.370 4.370 4.498 -0.128 RESID 89 (P): C 176.035 176.035 176.647 -0.612 RESID 89 (P): CA 63.592 63.592 62.978 0.614 RESID 89 (P): CB 32.218 32.218 32.174 0.044 N HA C CA CB H RESID 3 (I): -1.389 -0.171 -1.090 1.637 -0.067 0.048 RESID 4 (E): 1.328 -0.102 0.237 0.660 -0.814 0.061 RESID 5 (R): 1.930 -0.074 -0.537 0.484 -0.008 0.196 RESID 6 (I): 2.943 0.074 -0.096 0.403 0.434 -0.284 RESID 7 (N): -3.608 -0.174 1.314 1.507 -1.224 0.396 RESID 8 (E): 2.641 -0.039 0.487 2.756 0.586 0.163 RESID 9 (H): -1.551 0.149 ----- -0.717 0.683 -0.279 RESID 10 (T): -2.408 0.982 -0.521 -1.505 1.895 -1.512 RESID 11 (V): 5.440 -0.203 -1.532 0.719 0.380 0.265 RESID 12 (K): 4.564 0.143 -1.638 -0.265 0.629 0.485 RESID 13 (F): 9.877 -0.038 -0.535 -0.122 -0.353 0.072 RESID 14 (Y): 0.018 -0.119 1.256 0.126 -1.158 -0.484 RESID 15 (M): -1.540 -0.227 -0.243 -0.284 2.125 -0.561 RESID 16 (S): -2.597 0.156 -0.479 -1.068 1.300 0.527 RESID 17 (Y): -4.125 0.062 0.638 1.512 -0.660 -0.131 RESID 18 (G): 1.911 ----- -0.154 1.935 ----- -0.116 RESID 19 (D): -0.209 -0.042 0.919 -0.078 -0.135 -0.126 RESID 20 (I): -0.338 -0.101 0.431 0.947 0.650 0.418 RESID 21 (E): -0.080 0.244 2.474 0.313 0.110 -0.143 RESID 22 (D): 1.137 -0.017 0.031 0.741 -0.038 0.604 RESID 23 (R): -0.484 0.006 -1.204 -0.139 0.165 -0.359 RESID 24 (G): 0.659 ----- -0.696 0.157 ----- 0.070 RESID 25 (F): -2.044 -0.049 -0.835 -0.148 1.781 -0.647 RESID 26 (D): 2.728 -0.071 0.098 0.493 0.110 0.362 RESID 27 (R): -0.150 -0.140 -1.159 0.894 -0.592 0.257 RESID 28 (E): 0.099 -0.368 -0.392 0.256 -0.320 0.511 RESID 29 (E): -2.323 -0.074 -0.752 -0.227 1.335 -0.280 RESID 30 (I): -3.530 -0.054 -1.485 -3.682 -0.901 -0.948 RESID 31 (W): 0.033 -0.168 1.135 1.420 0.454 0.063 RESID 32 (Y): -1.394 0.027 0.371 1.018 1.197 0.329 RESID 33 (N): 1.349 -0.003 0.004 -0.585 -0.735 0.407 RESID 34 (R): -0.262 0.256 0.512 -1.927 -0.887 -0.149 RESID 35 (E): 2.447 -0.056 1.231 1.291 0.342 -0.476 RESID 36 (R): 0.095 -0.143 -0.504 0.722 -0.270 -0.407 RESID 37 (S): -1.932 -0.295 1.891 0.600 -0.204 0.044 RESID 38 (E): -1.409 -0.492 -1.667 0.404 -0.387 -0.057 RESID 39 (E): 0.103 -0.001 0.738 1.313 1.069 -0.191 RESID 40 (L): -0.376 0.028 -0.677 0.050 -0.902 -0.188 RESID 41 (F): 1.253 -0.308 -1.295 -0.380 -0.133 0.567 RESID 42 (W): -1.060 -0.067 0.616 -0.876 0.256 -0.490 RESID 43 (E): 1.003 0.108 0.831 0.703 0.424 0.147 RESID 44 (V): 3.276 -0.237 0.963 1.195 0.451 0.663 RESID 45 (M): -0.333 -0.114 0.115 -0.956 -0.331 -0.316 RESID 46 (D): -2.554 0.095 ----- -0.564 0.646 -0.498 RESID 47 (E): -0.085 0.019 0.289 -0.398 0.746 -0.529 RESID 48 (V): 0.182 -0.157 ----- 0.301 0.401 -0.195 RESID 49 (H): -0.907 0.388 ----- -2.852 -0.800 0.182 RESID 50 (E): ----- -0.084 ----- -0.922 1.002 ----- RESID 51 (E): 1.110 -0.162 -2.207 -1.113 -0.239 -0.167 RESID 52 (E): 1.357 0.220 -2.586 -2.716 1.020 -0.063 RESID 53 (E): 2.597 0.315 -1.745 -1.909 1.879 0.347 RESID 54 (F): 1.417 0.180 0.369 -1.214 0.092 0.353 RESID 55 (A): 6.301 -0.023 0.888 0.352 -1.288 0.099 RESID 56 (V): -3.291 0.125 1.304 -0.701 2.732 0.084 RESID 57 (E): 0.180 0.025 0.207 -0.002 1.353 -0.099 RESID 58 (G): 1.360 ----- -1.497 0.092 ----- 0.021 RESID 59 (P): ----- -0.059 ----- 0.620 -0.189 ----- RESID 60 (L): 1.220 ----- 1.389 -0.301 -0.217 0.427 RESID 61 (W): -0.057 0.095 ----- -0.666 -2.326 0.867 RESID 62 (I): 0.228 ----- -0.136 1.059 -0.716 -0.651 RESID 63 (Q): 2.333 -0.275 0.253 -0.493 -3.086 -0.372 RESID 64 (V): 1.778 -0.348 1.091 1.247 -0.819 -0.030 RESID 65 (Q): 1.650 0.079 0.458 0.788 -0.351 0.057 RESID 66 (A): 3.586 -0.264 0.457 1.550 -0.915 0.193 RESID 67 (L): 2.095 0.003 -0.435 -0.326 -0.830 -0.192 RESID 68 (D): 1.040 -0.036 0.373 1.470 -0.182 -0.099 RESID 69 (K): ----- 0.017 1.898 0.903 1.185 ----- RESID 70 (G): 4.502 ----- -1.749 0.034 ----- -0.031 RESID 71 (L): -2.106 -0.109 -0.849 -1.279 -1.021 -0.423 RESID 72 (E): -1.236 -0.083 -0.888 -0.729 1.746 0.042 RESID 73 (I): 2.241 0.027 -0.689 0.973 0.052 -0.025 RESID 74 (I): -1.544 0.030 0.499 1.475 -0.100 -0.221 RESID 75 (V): 8.236 -0.755 -0.570 1.889 -1.403 -0.060 RESID 76 (T): ----- 0.819 ----- 0.369 -0.299 ----- RESID 77 (K): 4.026 -0.272 ----- 1.523 -0.978 0.194 RESID 78 (A): 2.411 -0.040 -0.439 -0.373 0.960 -0.433 RESID 79 (Q): ----- -0.074 ----- -0.079 0.274 ----- RESID 80 (L): ----- -0.050 ----- 0.219 -0.946 ----- RESID 81 (S): -3.593 0.208 -1.182 -2.138 1.073 -0.462 RESID 82 (K): 0.696 0.224 -2.579 -1.916 1.224 0.019 RESID 83 (D): 2.250 -0.001 -0.016 -0.502 0.725 0.094 RESID 84 (L): 4.929 -0.285 0.479 0.631 -1.161 0.504 RESID 85 (D): 0.323 0.026 -0.553 -0.951 -0.577 -0.051 RESID 86 (K): -0.522 0.031 0.482 0.213 0.253 -0.070 RESID 87 (L): -0.582 0.063 -0.776 0.626 0.393 -0.274 RESID 88 (V): 4.239 -0.317 -0.022 0.969 0.701 -0.116 RESID 89 (P): ----- -0.128 -0.612 0.614 0.044 ----- DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 81 Average Difference: -0.747 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 89 Average Difference: 0.048 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 77 Average Difference: 0.134 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 88 Average Difference: -0.084 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 84 Average Difference: -0.068 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 81 Average Difference: 0.037 +/- 0.383 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 120.964 2.988 RESID 2 (E): HA 4.681 4.681 4.838 -0.157 RESID 2 (E): C 174.704 174.704 174.681 0.023 RESID 2 (E): CA 55.866 55.866 55.694 0.172 RESID 2 (E): CB 32.406 32.406 33.193 -0.787 RESID 2 (E): H 8.571 8.571 8.466 0.105 RESID 3 (I): N 121.558 121.558 122.830 -1.272 RESID 3 (I): HA 4.712 4.712 4.949 -0.237 RESID 3 (I): C 174.736 174.736 175.645 -0.909 RESID 3 (I): CA 60.277 60.277 58.810 1.467 RESID 3 (I): CB 40.861 40.861 40.866 -0.005 RESID 3 (I): H 8.565 8.565 8.524 0.041 RESID 4 (E): N 126.319 126.319 125.380 0.939 RESID 4 (E): HA 4.561 4.561 4.663 -0.102 RESID 4 (E): C 174.708 174.708 174.368 0.340 RESID 4 (E): CA 55.228 55.228 54.705 0.523 RESID 4 (E): CB 33.009 33.009 33.917 -0.908 RESID 4 (E): H 9.153 9.153 9.177 -0.024 RESID 5 (R): N 127.727 127.727 125.874 1.853 RESID 5 (R): HA 4.560 4.560 4.648 -0.088 RESID 5 (R): C 175.807 175.807 175.914 -0.107 RESID 5 (R): CA 55.123 55.123 54.770 0.353 RESID 5 (R): CB 29.653 29.653 29.757 -0.104 RESID 5 (R): H 9.002 9.002 8.779 0.223 RESID 6 (I): N 129.149 129.149 127.814 1.335 RESID 6 (I): HA 3.904 3.904 3.943 -0.039 RESID 6 (I): C 176.468 176.468 176.469 -0.001 RESID 6 (I): CA 62.971 62.971 62.794 0.177 RESID 6 (I): CB 38.162 38.162 37.908 0.254 RESID 6 (I): H 8.030 8.030 8.534 -0.504 RESID 7 (N): N 112.808 112.808 115.665 -2.857 RESID 7 (N): HA 4.559 4.559 4.849 -0.290 RESID 7 (N): C 175.254 175.254 174.217 1.037 RESID 7 (N): CA 52.853 52.853 52.106 0.747 RESID 7 (N): CB 38.275 38.275 39.006 -0.731 RESID 7 (N): H 8.147 8.147 7.843 0.304 RESID 8 (E): N 121.087 121.087 118.247 2.840 RESID 8 (E): HA 4.050 4.050 3.996 0.054 RESID 8 (E): C 176.486 176.486 177.564 -1.078 RESID 8 (E): CA 59.802 59.802 58.621 1.181 RESID 8 (E): CB 29.451 29.451 29.253 0.198 RESID 8 (E): H 8.770 8.770 8.804 -0.034 RESID 9 (H): N 113.719 113.719 115.603 -1.884 RESID 9 (H): HA 4.965 4.965 4.790 0.175 RESID 9 (H): CA 55.805 55.805 56.256 -0.451 RESID 9 (H): CB 32.984 32.984 32.911 0.073 RESID 9 (H): H 7.921 7.921 8.287 -0.366 RESID 10 (T): N 116.218 116.218 118.246 -2.028 RESID 10 (T): HA 5.736 5.736 5.015 0.721 RESID 10 (T): C 173.396 173.396 173.693 -0.297 RESID 10 (T): CA 62.820 62.820 63.098 -0.278 RESID 10 (T): CB 71.465 71.465 70.459 1.006 RESID 10 (T): H 7.349 7.349 8.837 -1.488 RESID 11 (V): N 124.880 124.880 120.730 4.150 RESID 11 (V): HA 4.857 4.857 5.102 -0.245 RESID 11 (V): C 172.156 172.156 173.757 -1.601 RESID 11 (V): CA 59.876 59.876 58.826 1.050 RESID 11 (V): CB 35.986 35.986 34.983 1.003 RESID 11 (V): H 9.043 9.043 9.097 -0.054 RESID 12 (K): N 124.164 124.164 118.847 5.317 RESID 12 (K): HA 5.584 5.584 5.482 0.102 RESID 12 (K): C 173.380 173.380 175.064 -1.684 RESID 12 (K): CA 54.205 54.205 54.585 -0.380 RESID 12 (K): CB 37.457 37.457 36.906 0.552 RESID 12 (K): H 8.884 8.884 8.730 0.154 RESID 13 (F): N 124.228 124.228 114.327 9.901 RESID 13 (F): HA 5.328 5.328 5.425 -0.097 RESID 13 (F): C 172.237 172.237 172.917 -0.680 RESID 13 (F): CA 55.986 55.986 55.830 0.156 RESID 13 (F): CB 41.916 41.916 42.293 -0.377 RESID 13 (F): H 8.989 8.989 8.951 0.038 RESID 14 (Y): N 121.263 121.263 120.422 0.841 RESID 14 (Y): HA 5.387 5.387 5.499 -0.112 RESID 14 (Y): C 174.713 174.713 173.333 1.380 RESID 14 (Y): CA 55.953 55.953 56.067 -0.114 RESID 14 (Y): CB 41.508 41.508 42.933 -1.425 RESID 14 (Y): H 8.670 8.670 9.211 -0.541 RESID 15 (M): N 124.869 124.869 125.276 -0.407 RESID 15 (M): HA 4.417 4.417 4.719 -0.302 RESID 15 (M): C 173.614 173.614 173.616 -0.002 RESID 15 (M): CA 54.305 54.305 53.635 0.670 RESID 15 (M): CB 37.439 37.439 36.051 1.388 RESID 15 (M): H 7.927 7.927 8.488 -0.561 RESID 16 (S): N 120.626 120.626 123.813 -3.187 RESID 16 (S): HA 4.396 4.396 4.415 -0.019 RESID 16 (S): C 175.508 175.508 175.503 0.005 RESID 16 (S): CA 57.637 57.637 58.195 -0.558 RESID 16 (S): CB 65.033 65.033 64.054 0.979 RESID 16 (S): H 9.061 9.061 8.643 0.418 RESID 17 (Y): N 119.917 119.917 122.886 -2.969 RESID 17 (Y): HA 4.360 4.360 4.264 0.096 RESID 17 (Y): C 178.684 178.684 178.077 0.607 RESID 17 (Y): CA 61.956 61.956 60.050 1.906 RESID 17 (Y): CB 36.989 36.989 37.706 -0.717 RESID 17 (Y): H 8.411 8.411 8.533 -0.122 RESID 18 (G): N 107.011 107.011 104.465 2.546 RESID 18 (G): C 175.454 175.454 175.592 -0.138 RESID 18 (G): CA 47.446 47.446 45.155 2.291 RESID 18 (G): H 8.534 8.534 8.696 -0.162 RESID 19 (D): N 122.947 122.947 123.685 -0.738 RESID 19 (D): HA 4.392 4.392 4.474 -0.082 RESID 19 (D): C 179.020 179.020 178.162 0.858 RESID 19 (D): CA 57.443 57.443 57.881 -0.438 RESID 19 (D): CB 40.914 40.914 41.111 -0.197 RESID 19 (D): H 7.788 7.788 7.812 -0.024 RESID 20 (I): N 119.114 119.114 119.548 -0.434 RESID 20 (I): HA 3.528 3.528 3.691 -0.163 RESID 20 (I): C 177.939 177.939 177.452 0.487 RESID 20 (I): CA 66.310 66.310 65.794 0.516 RESID 20 (I): CB 38.886 38.886 38.082 0.804 RESID 20 (I): H 7.762 7.762 7.642 0.120 RESID 21 (E): N 119.999 119.999 119.949 0.050 RESID 21 (E): HA 4.582 4.582 4.268 0.314 RESID 21 (E): C 181.888 181.888 178.584 3.304 RESID 21 (E): CA 59.207 59.207 58.864 0.343 RESID 21 (E): CB 29.414 29.414 29.339 0.075 RESID 21 (E): H 8.113 8.113 8.169 -0.056 RESID 22 (D): N 122.667 122.667 120.523 2.144 RESID 22 (D): HA 4.474 4.474 4.449 0.025 RESID 22 (D): C 178.184 178.184 178.494 -0.310 RESID 22 (D): CA 57.335 57.335 56.423 0.912 RESID 22 (D): CB 40.867 40.867 40.979 -0.112 RESID 22 (D): H 8.699 8.699 7.809 0.890 RESID 23 (R): N 116.862 116.862 117.428 -0.566 RESID 23 (R): HA 4.344 4.344 4.293 0.051 RESID 23 (R): C 176.101 176.101 176.960 -0.859 RESID 23 (R): CA 56.652 56.652 56.752 -0.100 RESID 23 (R): CB 30.797 30.797 30.711 0.086 RESID 23 (R): H 7.380 7.380 8.019 -0.639 RESID 24 (G): N 106.318 106.318 105.710 0.608 RESID 24 (G): C 174.117 174.117 174.573 -0.456 RESID 24 (G): CA 45.493 45.493 45.286 0.207 RESID 24 (G): H 8.004 8.004 7.819 0.185 RESID 25 (F): N 118.274 118.274 120.238 -1.964 RESID 25 (F): HA 4.622 4.622 4.654 -0.032 RESID 25 (F): C 174.127 174.127 175.016 -0.889 RESID 25 (F): CA 56.930 56.930 57.570 -0.640 RESID 25 (F): CB 41.871 41.871 40.095 1.776 RESID 25 (F): H 7.550 7.550 8.264 -0.714 RESID 26 (D): N 121.320 121.320 117.797 3.523 RESID 26 (D): HA 4.894 4.894 4.896 -0.002 RESID 26 (D): C 177.370 177.370 176.957 0.413 RESID 26 (D): CA 53.107 53.107 52.514 0.593 RESID 26 (D): CB 44.066 44.066 43.687 0.379 RESID 26 (D): H 8.891 8.891 8.375 0.516 RESID 27 (R): N 124.100 124.100 123.480 0.620 RESID 27 (R): HA 3.842 3.842 3.900 -0.058 RESID 27 (R): C 176.201 176.201 177.618 -1.417 RESID 27 (R): CA 59.857 59.857 59.113 0.744 RESID 27 (R): CB 29.675 29.675 29.820 -0.145 RESID 27 (R): H 9.033 9.033 8.778 0.255 RESID 28 (E): N 118.451 118.451 119.417 -0.966 RESID 28 (E): HA 4.037 4.037 3.598 0.439 RESID 28 (E): C 178.889 178.889 178.300 0.589 RESID 28 (E): CA 59.255 59.255 58.919 0.336 RESID 28 (E): CB 29.450 29.450 29.120 0.330 RESID 28 (E): H 8.362 8.362 7.796 0.566 RESID 29 (E): N 118.302 118.302 119.571 -1.269 RESID 29 (E): HA 4.085 4.085 4.063 0.022 RESID 29 (E): C 178.137 178.137 178.962 -0.825 RESID 29 (E): CA 58.960 58.960 59.027 -0.067 RESID 29 (E): CB 30.452 30.452 29.102 1.350 RESID 29 (E): H 7.821 7.821 8.232 -0.411 RESID 30 (I): N 115.456 115.456 118.888 -3.432 RESID 30 (I): HA 3.627 3.627 3.642 -0.015 RESID 30 (I): C 176.229 176.229 177.788 -1.559 RESID 30 (I): CA 62.063 62.063 65.729 -3.666 RESID 30 (I): CB 35.940 35.940 36.726 -0.786 RESID 30 (I): H 7.363 7.363 8.306 -0.943 RESID 31 (W): N 116.714 116.714 118.254 -1.540 RESID 31 (W): HA 4.150 4.150 4.457 -0.307 RESID 31 (W): C 178.092 178.092 178.660 -0.568 RESID 31 (W): CA 59.618 59.618 58.834 0.784 RESID 31 (W): CB 29.628 29.628 29.703 -0.075 RESID 31 (W): H 7.410 7.410 7.024 0.386 RESID 32 (Y): N 112.769 112.769 113.152 -0.383 RESID 32 (Y): HA 4.766 4.766 4.613 0.153 RESID 32 (Y): C 175.767 175.767 176.093 -0.326 RESID 32 (Y): CA 58.632 58.632 57.303 1.329 RESID 32 (Y): CB 40.222 40.222 37.806 2.416 RESID 32 (Y): H 7.577 7.577 7.850 -0.273 RESID 33 (N): N 120.521 120.521 118.925 1.596 RESID 33 (N): HA 5.048 5.048 5.037 0.011 RESID 33 (N): C 174.851 174.851 174.655 0.196 RESID 33 (N): CA 52.320 52.320 52.916 -0.597 RESID 33 (N): CB 39.213 39.213 39.630 -0.417 RESID 33 (N): H 8.364 8.364 7.792 0.572 RESID 34 (R): N 126.163 126.163 125.271 0.892 RESID 34 (R): HA 4.185 4.185 3.985 0.200 RESID 34 (R): C 178.509 178.509 177.942 0.567 RESID 34 (R): CA 58.504 58.504 60.282 -1.778 RESID 34 (R): CB 29.493 29.493 30.495 -1.002 RESID 34 (R): H 8.830 8.830 8.955 -0.125 RESID 35 (E): N 118.994 118.994 116.062 2.932 RESID 35 (E): HA 4.160 4.160 4.260 -0.100 RESID 35 (E): C 179.839 179.839 178.354 1.485 RESID 35 (E): CA 60.191 60.191 58.895 1.296 RESID 35 (E): CB 29.433 29.433 28.808 0.625 RESID 35 (E): H 8.380 8.380 8.801 -0.421 RESID 36 (R): N 119.197 119.197 119.606 -0.409 RESID 36 (R): HA 4.400 4.400 4.538 -0.138 RESID 36 (R): C 178.217 178.217 178.565 -0.348 RESID 36 (R): CA 57.394 57.394 56.356 1.038 RESID 36 (R): CB 29.535 29.535 29.736 -0.201 RESID 36 (R): H 7.686 7.686 7.976 -0.290 RESID 37 (S): N 114.607 114.607 116.450 -1.843 RESID 37 (S): HA 3.899 3.899 4.131 -0.233 RESID 37 (S): C 178.298 178.298 176.236 2.062 RESID 37 (S): CA 62.455 62.455 61.879 0.576 RESID 37 (S): CB 62.542 62.542 62.738 -0.196 RESID 37 (S): H 8.282 8.282 8.186 0.096 RESID 38 (E): N 121.063 121.063 122.121 -1.058 RESID 38 (E): HA 3.756 3.756 4.205 -0.449 RESID 38 (E): C 177.182 177.182 178.812 -1.630 RESID 38 (E): CA 60.298 60.298 59.729 0.569 RESID 38 (E): CB 29.274 29.274 29.582 -0.308 RESID 38 (E): H 7.849 7.849 7.700 0.149 RESID 39 (E): N 119.119 119.119 119.119 0.000 RESID 39 (E): HA 4.229 4.229 4.211 0.018 RESID 39 (E): C 179.781 179.781 179.041 0.740 RESID 39 (E): CA 60.172 60.172 58.957 1.215 RESID 39 (E): CB 30.059 30.059 28.959 1.100 RESID 39 (E): H 7.686 7.686 7.939 -0.253 RESID 40 (L): N 120.164 120.164 120.585 -0.421 RESID 40 (L): HA 3.692 3.692 3.789 -0.097 RESID 40 (L): C 177.155 177.155 177.962 -0.807 RESID 40 (L): CA 58.264 58.264 58.338 -0.074 RESID 40 (L): CB 40.449 40.449 40.929 -0.480 RESID 40 (L): H 7.739 7.739 7.620 0.119 RESID 41 (F): N 118.207 118.207 117.085 1.122 RESID 41 (F): HA 3.805 3.805 4.119 -0.314 RESID 41 (F): C 176.387 176.387 177.842 -1.455 RESID 41 (F): CA 61.364 61.364 61.953 -0.589 RESID 41 (F): CB 38.069 38.069 38.090 -0.021 RESID 41 (F): H 7.825 7.825 7.368 0.457 RESID 42 (W): N 117.448 117.448 119.503 -2.055 RESID 42 (W): HA 4.124 4.124 4.155 -0.031 RESID 42 (W): C 179.071 179.071 178.339 0.732 RESID 42 (W): CA 60.079 60.079 61.649 -1.570 RESID 42 (W): CB 29.454 29.454 29.345 0.109 RESID 42 (W): H 8.266 8.266 8.860 -0.594 RESID 43 (E): N 120.573 120.573 119.833 0.740 RESID 43 (E): HA 4.159 4.159 4.069 0.090 RESID 43 (E): C 179.556 179.556 178.920 0.636 RESID 43 (E): CA 60.181 60.181 59.584 0.597 RESID 43 (E): CB 29.502 29.502 29.666 -0.164 RESID 43 (E): H 7.918 7.918 7.978 -0.060 RESID 44 (V): N 119.502 119.502 116.880 2.622 RESID 44 (V): HA 3.445 3.445 3.523 -0.078 RESID 44 (V): C 178.356 178.356 177.797 0.559 RESID 44 (V): CA 66.390 66.390 65.561 0.829 RESID 44 (V): CB 31.220 31.220 31.267 -0.047 RESID 44 (V): H 7.947 7.947 7.686 0.261 RESID 45 (M): N 117.691 117.691 118.949 -1.258 RESID 45 (M): HA 4.118 4.118 4.151 -0.033 RESID 45 (M): C 179.207 179.207 179.211 -0.004 RESID 45 (M): CA 56.677 56.677 57.708 -1.031 RESID 45 (M): CB 31.094 31.094 31.024 0.070 RESID 45 (M): H 7.998 7.998 8.117 -0.119 RESID 46 (D): N 119.109 119.109 120.453 -1.344 RESID 46 (D): HA 4.541 4.541 4.342 0.199 RESID 46 (D): CA 56.942 56.942 57.347 -0.405 RESID 46 (D): CB 41.428 41.428 40.812 0.617 RESID 46 (D): H 7.773 7.773 8.355 -0.582 RESID 47 (E): N 118.018 118.018 120.262 -2.244 RESID 47 (E): HA 4.168 4.168 4.182 -0.014 RESID 47 (E): C 177.957 177.957 177.544 0.413 RESID 47 (E): CA 57.977 57.977 58.354 -0.377 RESID 47 (E): CB 30.403 30.403 29.426 0.977 RESID 47 (E): H 7.608 7.608 8.015 -0.407 RESID 48 (V): N 115.277 115.277 111.127 4.150 RESID 48 (V): HA 4.105 4.105 4.431 -0.326 RESID 48 (V): CA 62.377 62.377 61.974 0.403 RESID 48 (V): CB 33.866 33.866 32.237 1.629 RESID 48 (V): H 7.508 7.508 7.460 0.048 RESID 49 (H): N 121.222 121.222 122.518 -1.296 RESID 49 (H): HA 4.611 4.611 4.249 0.362 RESID 49 (H): CA 58.000 58.000 60.776 -2.776 RESID 49 (H): CB 29.529 29.529 30.318 -0.789 RESID 49 (H): H 8.099 8.099 7.732 0.367 RESID 50 (E): HA 4.222 4.222 4.272 -0.050 RESID 50 (E): CA 57.629 57.629 58.791 -1.162 RESID 50 (E): CB 30.423 30.423 29.237 1.186 RESID 51 (E): N 119.589 119.589 116.624 2.965 RESID 51 (E): HA 4.234 4.234 4.457 -0.223 RESID 51 (E): C 176.279 176.279 177.005 -0.726 RESID 51 (E): CA 56.547 56.547 57.508 -0.961 RESID 51 (E): CB 30.581 30.581 30.224 0.356 RESID 51 (E): H 8.121 8.121 7.999 0.122 RESID 52 (E): N 122.410 122.410 116.333 6.077 RESID 52 (E): HA 4.310 4.310 4.491 -0.181 RESID 52 (E): C 176.127 176.127 177.840 -1.713 RESID 52 (E): CA 56.508 56.508 56.109 0.399 RESID 52 (E): CB 30.565 30.565 31.042 -0.477 RESID 52 (E): H 8.412 8.412 7.752 0.660 RESID 53 (E): N 121.407 121.407 121.342 0.065 RESID 53 (E): HA 4.294 4.294 3.787 0.507 RESID 53 (E): C 176.242 176.242 177.549 -1.307 RESID 53 (E): CA 56.607 56.607 59.050 -2.443 RESID 53 (E): CB 30.439 30.439 28.407 2.032 RESID 53 (E): H 8.361 8.361 8.126 0.235 RESID 54 (F): N 121.128 121.128 116.734 4.394 RESID 54 (F): HA 4.594 4.594 4.501 0.093 RESID 54 (F): C 176.021 176.021 175.837 0.184 RESID 54 (F): CA 57.554 57.554 58.304 -0.750 RESID 54 (F): CB 40.192 40.192 38.865 1.327 RESID 54 (F): H 8.147 8.147 7.506 0.641 RESID 55 (A): N 126.124 126.124 119.937 6.187 RESID 55 (A): HA 4.421 4.421 4.510 -0.089 RESID 55 (A): C 177.391 177.391 176.332 1.059 RESID 55 (A): CA 52.373 52.373 51.881 0.492 RESID 55 (A): CB 19.512 19.512 21.050 -1.538 RESID 55 (A): H 8.124 8.124 8.191 -0.067 RESID 56 (V): N 119.019 119.019 122.034 -3.015 RESID 56 (V): HA 4.133 4.133 4.046 0.087 RESID 56 (V): C 176.128 176.128 174.509 1.619 RESID 56 (V): CA 62.306 62.306 63.031 -0.725 RESID 56 (V): CB 33.274 33.274 30.523 2.751 RESID 56 (V): H 7.958 7.958 7.856 0.102 RESID 57 (E): N 124.588 124.588 123.572 1.016 RESID 57 (E): HA 4.495 4.495 4.462 0.033 RESID 57 (E): C 176.082 176.082 175.357 0.725 RESID 57 (E): CA 56.056 56.056 55.818 0.238 RESID 57 (E): CB 31.303 31.303 30.350 0.953 RESID 57 (E): H 8.413 8.413 8.335 0.078 RESID 58 (G): N 110.794 110.794 108.731 2.063 RESID 58 (G): C 170.660 170.660 172.658 -1.998 RESID 58 (G): CA 44.857 44.857 44.355 0.502 RESID 58 (G): H 8.040 8.040 7.698 0.342 RESID 59 (P): HA 4.431 4.431 4.453 -0.022 RESID 59 (P): CA 63.088 63.088 62.387 0.701 RESID 59 (P): CB 32.474 32.474 32.758 -0.284 RESID 60 (L): N 120.609 120.609 119.568 1.041 RESID 60 (L): C 176.392 176.392 174.776 1.616 RESID 60 (L): CA 53.924 53.924 54.550 -0.626 RESID 60 (L): CB 45.038 45.038 44.513 0.525 RESID 60 (L): H 8.367 8.367 7.812 0.555 RESID 61 (W): N 124.050 124.050 126.192 -2.142 RESID 61 (W): HA 4.961 4.961 4.875 0.086 RESID 61 (W): CA 56.133 56.133 56.624 -0.492 RESID 61 (W): CB 30.866 30.866 33.441 -2.575 RESID 61 (W): H 9.101 9.101 8.262 0.839 RESID 62 (I): N 121.315 121.315 121.266 0.049 RESID 62 (I): C 174.576 174.576 174.715 -0.139 RESID 62 (I): CA 60.556 60.556 59.427 1.129 RESID 62 (I): CB 40.639 40.639 41.348 -0.709 RESID 62 (I): H 7.863 7.863 8.597 -0.734 RESID 63 (Q): N 127.300 127.300 126.005 1.295 RESID 63 (Q): HA 4.534 4.534 4.674 -0.140 RESID 63 (Q): C 173.768 173.768 174.208 -0.440 RESID 63 (Q): CA 54.409 54.409 54.679 -0.270 RESID 63 (Q): CB 30.309 30.309 31.748 -1.439 RESID 63 (Q): H 8.881 8.881 9.047 -0.166 RESID 64 (V): N 123.414 123.414 124.872 -1.458 RESID 64 (V): HA 4.677 4.677 4.262 0.415 RESID 64 (V): C 174.737 174.737 175.009 -0.272 RESID 64 (V): CA 60.965 60.965 62.977 -2.012 RESID 64 (V): CB 34.420 34.420 32.857 1.563 RESID 64 (V): H 8.330 8.330 8.489 -0.159 RESID 65 (Q): N 125.152 125.152 125.350 -0.198 RESID 65 (Q): HA 4.751 4.751 4.593 0.158 RESID 65 (Q): C 174.043 174.043 173.528 0.515 RESID 65 (Q): CA 54.421 54.421 53.565 0.856 RESID 65 (Q): CB 31.956 31.956 32.253 -0.297 RESID 65 (Q): H 8.938 8.938 8.997 -0.059 RESID 66 (A): N 127.534 127.534 123.728 3.806 RESID 66 (A): HA 4.636 4.636 4.828 -0.192 RESID 66 (A): C 176.740 176.740 176.220 0.520 RESID 66 (A): CA 52.801 52.801 51.086 1.715 RESID 66 (A): CB 19.346 19.346 20.421 -1.075 RESID 66 (A): H 8.808 8.808 8.613 0.195 RESID 67 (L): N 124.609 124.609 122.021 2.588 RESID 67 (L): HA 4.785 4.785 4.754 0.031 RESID 67 (L): C 177.190 177.190 178.185 -0.995 RESID 67 (L): CA 53.585 53.585 53.932 -0.347 RESID 67 (L): CB 43.846 43.846 44.665 -0.819 RESID 67 (L): H 8.541 8.541 8.833 -0.292 RESID 68 (D): N 120.713 120.713 119.999 0.714 RESID 68 (D): HA 4.430 4.430 4.462 -0.032 RESID 68 (D): C 177.319 177.319 176.226 1.093 RESID 68 (D): CA 58.090 58.090 56.500 1.590 RESID 68 (D): CB 40.915 40.915 41.213 -0.298 RESID 68 (D): H 8.539 8.539 8.762 -0.223 RESID 69 (K): HA 4.602 4.602 4.247 0.355 RESID 69 (K): C 176.282 176.282 174.252 2.030 RESID 69 (K): CA 55.817 55.817 54.773 1.044 RESID 69 (K): CB 33.563 33.563 32.142 1.421 RESID 70 (G): N 110.325 110.325 105.962 4.363 RESID 70 (G): C 169.572 169.572 171.328 -1.756 RESID 70 (G): CA 45.365 45.365 45.506 -0.141 RESID 70 (G): H 6.977 6.977 7.119 -0.142 RESID 71 (L): N 116.716 116.716 118.795 -2.079 RESID 71 (L): HA 5.016 5.016 5.086 -0.070 RESID 71 (L): C 174.299 174.299 175.208 -0.909 RESID 71 (L): CA 53.057 53.057 54.454 -1.397 RESID 71 (L): CB 45.892 45.892 46.672 -0.780 RESID 71 (L): H 8.032 8.032 8.541 -0.509 RESID 72 (E): N 120.507 120.507 122.298 -1.791 RESID 72 (E): HA 4.966 4.966 5.054 -0.088 RESID 72 (E): C 174.588 174.588 175.341 -0.753 RESID 72 (E): CA 55.034 55.034 55.868 -0.834 RESID 72 (E): CB 33.392 33.392 32.009 1.383 RESID 72 (E): H 8.739 8.739 8.537 0.202 RESID 73 (I): N 127.226 127.226 122.714 4.512 RESID 73 (I): HA 4.526 4.526 4.576 -0.050 RESID 73 (I): C 173.786 173.786 174.520 -0.734 RESID 73 (I): CA 60.428 60.428 59.858 0.570 RESID 73 (I): CB 39.105 39.105 39.922 -0.817 RESID 73 (I): H 8.755 8.755 8.658 0.097 RESID 74 (I): N 126.107 126.107 128.694 -2.587 RESID 74 (I): HA 4.666 4.666 4.467 0.199 RESID 74 (I): C 175.304 175.304 174.971 0.333 RESID 74 (I): CA 60.808 60.808 60.246 0.562 RESID 74 (I): CB 40.432 40.432 39.631 0.801 RESID 74 (I): H 8.691 8.691 8.911 -0.220 RESID 75 (V): N 128.967 128.967 124.637 4.330 RESID 75 (V): HA 4.605 4.605 5.095 -0.490 RESID 75 (V): C 174.187 174.187 175.178 -0.991 RESID 75 (V): CA 61.420 61.420 60.221 1.199 RESID 75 (V): CB 33.645 33.645 33.932 -0.287 RESID 75 (V): H 9.178 9.178 9.246 -0.068 RESID 76 (T): HA 5.743 5.743 4.975 0.768 RESID 76 (T): CA 59.957 59.957 59.536 0.421 RESID 76 (T): CB 71.833 71.833 71.846 -0.013 RESID 77 (K): N 124.204 124.204 120.291 3.913 RESID 77 (K): HA 4.588 4.588 4.725 -0.137 RESID 77 (K): CA 55.751 55.751 55.771 -0.020 RESID 77 (K): CB 33.947 33.947 36.728 -2.781 RESID 77 (K): H 8.688 8.688 8.349 0.339 RESID 78 (A): N 125.102 125.102 122.386 2.716 RESID 78 (A): HA 3.976 3.976 4.256 -0.280 RESID 78 (A): C 176.776 176.776 175.528 1.248 RESID 78 (A): CA 52.431 52.431 51.563 0.868 RESID 78 (A): CB 19.542 19.542 20.209 -0.667 RESID 78 (A): H 8.137 8.137 8.247 -0.110 RESID 79 (Q): HA 4.085 4.085 4.490 -0.405 RESID 79 (Q): CA 55.540 55.540 54.598 0.942 RESID 79 (Q): CB 29.617 29.617 31.629 -2.012 RESID 80 (L): HA 4.295 4.295 4.137 0.158 RESID 80 (L): CA 55.034 55.034 56.946 -1.912 RESID 80 (L): CB 42.320 42.320 42.250 0.070 RESID 81 (S): N 116.580 116.580 112.264 4.316 RESID 81 (S): HA 4.291 4.291 4.375 -0.084 RESID 81 (S): C 174.770 174.770 175.059 -0.289 RESID 81 (S): CA 58.674 58.674 59.733 -1.059 RESID 81 (S): CB 63.931 63.931 62.568 1.363 RESID 81 (S): H 8.214 8.214 8.523 -0.309 RESID 82 (K): N 122.968 122.968 120.717 2.251 RESID 82 (K): HA 4.283 4.283 4.068 0.215 RESID 82 (K): C 176.222 176.222 175.679 0.543 RESID 82 (K): CA 56.542 56.542 58.373 -1.831 RESID 82 (K): CB 32.941 32.941 33.102 -0.161 RESID 82 (K): H 8.255 8.255 7.540 0.715 RESID 83 (D): N 120.305 120.305 115.153 5.152 RESID 83 (D): HA 4.546 4.546 4.741 -0.195 RESID 83 (D): C 176.527 176.527 175.620 0.907 RESID 83 (D): CA 54.864 54.864 53.307 1.557 RESID 83 (D): CB 41.156 41.156 42.290 -1.134 RESID 83 (D): H 8.158 8.158 7.883 0.275 RESID 84 (L): N 121.499 121.499 126.982 -5.483 RESID 84 (L): HA 4.183 4.183 4.527 -0.344 RESID 84 (L): C 177.585 177.585 175.730 1.855 RESID 84 (L): CA 56.042 56.042 56.835 -0.793 RESID 84 (L): CB 42.379 42.379 43.373 -0.994 RESID 84 (L): H 7.955 7.955 8.213 -0.258 RESID 85 (D): N 119.668 119.668 118.571 1.097 RESID 85 (D): HA 4.500 4.500 4.667 -0.167 RESID 85 (D): C 176.445 176.445 176.109 0.336 RESID 85 (D): CA 55.143 55.143 53.945 1.198 RESID 85 (D): CB 41.116 41.116 40.931 0.185 RESID 85 (D): H 8.207 8.207 8.270 -0.063 RESID 86 (K): N 119.760 119.760 120.335 -0.575 RESID 86 (K): HA 4.253 4.253 4.343 -0.090 RESID 86 (K): C 176.336 176.336 177.274 -0.938 RESID 86 (K): CA 56.519 56.519 55.854 0.665 RESID 86 (K): CB 33.072 33.072 32.771 0.301 RESID 86 (K): H 7.843 7.843 8.235 -0.392 RESID 87 (L): N 122.086 122.086 123.831 -1.745 RESID 87 (L): HA 4.309 4.309 4.293 0.016 RESID 87 (L): C 176.952 176.952 176.603 0.349 RESID 87 (L): CA 55.369 55.369 55.411 -0.042 RESID 87 (L): CB 42.407 42.407 41.899 0.508 RESID 87 (L): H 8.008 8.008 8.286 -0.278 RESID 88 (V): N 122.409 122.409 118.722 3.687 RESID 88 (V): HA 4.374 4.374 4.613 -0.239 RESID 88 (V): C 174.225 174.225 174.013 0.212 RESID 88 (V): CA 59.992 59.992 59.118 0.874 RESID 88 (V): CB 32.946 32.946 32.262 0.684 RESID 88 (V): H 7.919 7.919 8.090 -0.171 RESID 89 (P): HA 4.370 4.370 4.490 -0.120 RESID 89 (P): C 176.035 176.035 176.629 -0.594 RESID 89 (P): CA 63.592 63.592 62.906 0.686 RESID 89 (P): CB 32.218 32.218 32.188 0.030 N HA C CA CB H RESID 3 (I): -1.272 -0.237 -0.909 1.467 -0.005 0.041 RESID 4 (E): 0.939 -0.102 0.340 0.523 -0.908 -0.024 RESID 5 (R): 1.853 -0.088 -0.107 0.353 -0.104 0.223 RESID 6 (I): 1.335 -0.039 -0.001 0.177 0.254 -0.504 RESID 7 (N): -2.857 -0.290 1.037 0.747 -0.731 0.304 RESID 8 (E): 2.840 0.054 -1.078 1.181 0.198 -0.034 RESID 9 (H): -1.884 0.175 ----- -0.451 0.073 -0.366 RESID 10 (T): -2.028 0.721 -0.297 -0.278 1.006 -1.488 RESID 11 (V): 4.150 -0.245 -1.601 1.050 1.003 -0.054 RESID 12 (K): 5.317 0.102 -1.684 -0.380 0.552 0.154 RESID 13 (F): 9.901 -0.097 -0.680 0.156 -0.377 0.038 RESID 14 (Y): 0.841 -0.112 1.380 -0.114 -1.425 -0.541 RESID 15 (M): -0.407 -0.302 -0.002 0.670 1.388 -0.561 RESID 16 (S): -3.187 -0.019 0.005 -0.558 0.979 0.418 RESID 17 (Y): -2.969 0.096 0.607 1.906 -0.717 -0.122 RESID 18 (G): 2.546 ----- -0.138 2.291 ----- -0.162 RESID 19 (D): -0.738 -0.082 0.858 -0.438 -0.197 -0.024 RESID 20 (I): -0.434 -0.163 0.487 0.516 0.804 0.120 RESID 21 (E): 0.050 0.314 3.304 0.343 0.075 -0.056 RESID 22 (D): 2.144 0.025 -0.310 0.912 -0.112 0.890 RESID 23 (R): -0.566 0.051 -0.859 -0.100 0.086 -0.639 RESID 24 (G): 0.608 ----- -0.456 0.207 ----- 0.185 RESID 25 (F): -1.964 -0.032 -0.889 -0.640 1.776 -0.714 RESID 26 (D): 3.523 -0.002 0.413 0.593 0.379 0.516 RESID 27 (R): 0.620 -0.058 -1.417 0.744 -0.145 0.255 RESID 28 (E): -0.966 0.439 0.589 0.336 0.330 0.566 RESID 29 (E): -1.269 0.022 -0.825 -0.067 1.350 -0.411 RESID 30 (I): -3.432 -0.015 -1.559 -3.666 -0.786 -0.943 RESID 31 (W): -1.540 -0.307 -0.568 0.784 -0.075 0.386 RESID 32 (Y): -0.383 0.153 -0.326 1.329 2.416 -0.273 RESID 33 (N): 1.596 0.011 0.196 -0.597 -0.417 0.572 RESID 34 (R): 0.892 0.200 0.567 -1.778 -1.002 -0.125 RESID 35 (E): 2.932 -0.100 1.485 1.296 0.625 -0.421 RESID 36 (R): -0.409 -0.138 -0.348 1.038 -0.201 -0.290 RESID 37 (S): -1.843 -0.233 2.062 0.576 -0.196 0.096 RESID 38 (E): -1.058 -0.449 -1.630 0.569 -0.308 0.149 RESID 39 (E): 0.000 0.018 0.740 1.215 1.100 -0.253 RESID 40 (L): -0.421 -0.097 -0.807 -0.074 -0.480 0.119 RESID 41 (F): 1.122 -0.314 -1.455 -0.589 -0.021 0.457 RESID 42 (W): -2.055 -0.031 0.732 -1.570 0.109 -0.594 RESID 43 (E): 0.740 0.090 0.636 0.597 -0.164 -0.060 RESID 44 (V): 2.622 -0.078 0.559 0.829 -0.047 0.261 RESID 45 (M): -1.258 -0.033 -0.004 -1.031 0.070 -0.119 RESID 46 (D): -1.344 0.199 ----- -0.405 0.617 -0.582 RESID 47 (E): -2.244 -0.014 0.413 -0.377 0.977 -0.407 RESID 48 (V): 4.150 -0.326 ----- 0.403 1.629 0.048 RESID 49 (H): -1.296 0.362 ----- -2.776 -0.789 0.367 RESID 50 (E): ----- -0.050 ----- -1.162 1.186 ----- RESID 51 (E): 2.965 -0.223 -0.726 -0.961 0.356 0.122 RESID 52 (E): 6.077 -0.181 -1.713 0.399 -0.477 0.660 RESID 53 (E): 0.065 0.507 -1.307 -2.443 2.032 0.235 RESID 54 (F): 4.394 0.093 0.184 -0.750 1.327 0.641 RESID 55 (A): 6.187 -0.089 1.059 0.492 -1.538 -0.067 RESID 56 (V): -3.015 0.087 1.619 -0.725 2.751 0.102 RESID 57 (E): 1.016 0.033 0.725 0.238 0.953 0.078 RESID 58 (G): 2.063 ----- -1.998 0.502 ----- 0.342 RESID 59 (P): ----- -0.022 ----- 0.701 -0.284 ----- RESID 60 (L): 1.041 ----- 1.616 -0.626 0.525 0.555 RESID 61 (W): -2.142 0.086 ----- -0.492 -2.575 0.839 RESID 62 (I): 0.049 ----- -0.139 1.129 -0.709 -0.734 RESID 63 (Q): 1.295 -0.140 -0.440 -0.270 -1.439 -0.166 RESID 64 (V): -1.458 0.415 -0.272 -2.012 1.563 -0.159 RESID 65 (Q): -0.198 0.158 0.515 0.856 -0.297 -0.059 RESID 66 (A): 3.806 -0.192 0.520 1.715 -1.075 0.195 RESID 67 (L): 2.588 0.031 -0.995 -0.347 -0.819 -0.292 RESID 68 (D): 0.714 -0.032 1.093 1.590 -0.298 -0.223 RESID 69 (K): ----- 0.355 2.030 1.044 1.421 ----- RESID 70 (G): 4.363 ----- -1.756 -0.141 ----- -0.142 RESID 71 (L): -2.079 -0.070 -0.909 -1.397 -0.780 -0.509 RESID 72 (E): -1.791 -0.088 -0.753 -0.834 1.383 0.202 RESID 73 (I): 4.512 -0.050 -0.734 0.570 -0.817 0.097 RESID 74 (I): -2.587 0.199 0.333 0.562 0.801 -0.220 RESID 75 (V): 4.330 -0.490 -0.991 1.199 -0.287 -0.068 RESID 76 (T): ----- 0.768 ----- 0.421 -0.013 ----- RESID 77 (K): 3.913 -0.137 ----- -0.020 -2.781 0.339 RESID 78 (A): 2.716 -0.280 1.248 0.868 -0.667 -0.110 RESID 79 (Q): ----- -0.405 ----- 0.942 -2.012 ----- RESID 80 (L): ----- 0.158 ----- -1.912 0.070 ----- RESID 81 (S): 4.316 -0.084 -0.289 -1.059 1.363 -0.309 RESID 82 (K): 2.251 0.215 0.543 -1.831 -0.161 0.715 RESID 83 (D): 5.152 -0.195 0.907 1.557 -1.134 0.275 RESID 84 (L): -5.483 -0.344 1.855 -0.793 -0.994 -0.258 RESID 85 (D): 1.097 -0.167 0.336 1.198 0.185 -0.063 RESID 86 (K): -0.575 -0.090 -0.938 0.665 0.301 -0.392 RESID 87 (L): -1.745 0.016 0.349 -0.042 0.508 -0.278 RESID 88 (V): 3.687 -0.239 0.212 0.874 0.684 -0.171 RESID 89 (P): ----- -0.120 -0.594 0.686 0.030 ----- DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 81 Average Difference: -0.783 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 89 Average Difference: 0.043 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 77 Average Difference: 0.012 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 88 Average Difference: -0.085 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 84 Average Difference: -0.072 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 81 Average Difference: 0.029 +/- 0.412 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.553 2.399 RESID 2 (E): HA 4.681 4.681 4.834 -0.153 RESID 2 (E): C 174.704 174.704 175.576 -0.872 RESID 2 (E): CA 55.866 55.866 55.183 0.683 RESID 2 (E): CB 32.406 32.406 29.830 2.576 RESID 2 (E): H 8.571 8.571 8.650 -0.079 RESID 3 (I): N 121.558 121.558 122.914 -1.356 RESID 3 (I): HA 4.712 4.712 4.202 0.510 RESID 3 (I): C 174.736 174.736 176.632 -1.896 RESID 3 (I): CA 60.277 60.277 60.778 -0.501 RESID 3 (I): CB 40.861 40.861 38.234 2.627 RESID 3 (I): H 8.565 8.565 8.393 0.172 RESID 4 (E): N 126.319 126.319 126.188 0.131 RESID 4 (E): HA 4.561 4.561 4.641 -0.080 RESID 4 (E): C 174.708 174.708 174.517 0.191 RESID 4 (E): CA 55.228 55.228 54.778 0.450 RESID 4 (E): CB 33.009 33.009 33.708 -0.699 RESID 4 (E): H 9.153 9.153 8.975 0.178 RESID 5 (R): N 127.727 127.727 126.430 1.297 RESID 5 (R): HA 4.560 4.560 4.538 0.022 RESID 5 (R): C 175.807 175.807 175.806 0.001 RESID 5 (R): CA 55.123 55.123 54.918 0.205 RESID 5 (R): CB 29.653 29.653 29.774 -0.121 RESID 5 (R): H 9.002 9.002 8.857 0.145 RESID 6 (I): N 129.149 129.149 128.762 0.387 RESID 6 (I): HA 3.904 3.904 4.076 -0.172 RESID 6 (I): C 176.468 176.468 176.637 -0.169 RESID 6 (I): CA 62.971 62.971 62.602 0.368 RESID 6 (I): CB 38.162 38.162 38.152 0.010 RESID 6 (I): H 8.030 8.030 8.608 -0.578 RESID 7 (N): N 112.808 112.808 115.797 -2.989 RESID 7 (N): HA 4.559 4.559 4.914 -0.355 RESID 7 (N): C 175.254 175.254 174.850 0.404 RESID 7 (N): CA 52.853 52.853 52.197 0.656 RESID 7 (N): CB 38.275 38.275 38.985 -0.710 RESID 7 (N): H 8.147 8.147 7.940 0.207 RESID 8 (E): N 121.087 121.087 118.275 2.812 RESID 8 (E): HA 4.050 4.050 4.093 -0.043 RESID 8 (E): C 176.486 176.486 177.702 -1.216 RESID 8 (E): CA 59.802 59.802 60.388 -0.586 RESID 8 (E): CB 29.451 29.451 29.497 -0.046 RESID 8 (E): H 8.770 8.770 8.897 -0.127 RESID 9 (H): N 113.719 113.719 114.964 -1.245 RESID 9 (H): HA 4.965 4.965 4.879 0.086 RESID 9 (H): CA 55.805 55.805 57.203 -1.398 RESID 9 (H): CB 32.984 32.984 32.282 0.702 RESID 9 (H): H 7.921 7.921 8.461 -0.540 RESID 10 (T): N 116.218 116.218 115.082 1.136 RESID 10 (T): HA 5.736 5.736 5.291 0.445 RESID 10 (T): C 173.396 173.396 173.203 0.193 RESID 10 (T): CA 62.820 62.820 61.980 0.840 RESID 10 (T): CB 71.465 71.465 71.282 0.183 RESID 10 (T): H 7.349 7.349 8.643 -1.294 RESID 11 (V): N 124.880 124.880 119.426 5.454 RESID 11 (V): HA 4.857 4.857 5.036 -0.179 RESID 11 (V): C 172.156 172.156 173.620 -1.464 RESID 11 (V): CA 59.876 59.876 59.073 0.803 RESID 11 (V): CB 35.986 35.986 35.079 0.907 RESID 11 (V): H 9.043 9.043 9.217 -0.174 RESID 12 (K): N 124.164 124.164 119.839 4.325 RESID 12 (K): HA 5.584 5.584 5.465 0.119 RESID 12 (K): C 173.380 173.380 174.954 -1.574 RESID 12 (K): CA 54.205 54.205 54.445 -0.240 RESID 12 (K): CB 37.457 37.457 36.917 0.540 RESID 12 (K): H 8.884 8.884 8.435 0.449 RESID 13 (F): N 124.228 124.228 114.072 10.156 RESID 13 (F): HA 5.328 5.328 5.486 -0.158 RESID 13 (F): C 172.237 172.237 172.899 -0.662 RESID 13 (F): CA 55.986 55.986 56.062 -0.076 RESID 13 (F): CB 41.916 41.916 42.031 -0.115 RESID 13 (F): H 8.989 8.989 8.838 0.151 RESID 14 (Y): N 121.263 121.263 121.535 -0.272 RESID 14 (Y): HA 5.387 5.387 5.415 -0.028 RESID 14 (Y): C 174.713 174.713 173.714 0.999 RESID 14 (Y): CA 55.953 55.953 55.755 0.198 RESID 14 (Y): CB 41.508 41.508 42.335 -0.827 RESID 14 (Y): H 8.670 8.670 8.885 -0.215 RESID 15 (M): N 124.869 124.869 126.580 -1.711 RESID 15 (M): HA 4.417 4.417 4.722 -0.305 RESID 15 (M): C 173.614 173.614 173.668 -0.054 RESID 15 (M): CA 54.305 54.305 54.374 -0.069 RESID 15 (M): CB 37.439 37.439 35.900 1.539 RESID 15 (M): H 7.927 7.927 8.580 -0.653 RESID 16 (S): N 120.626 120.626 123.114 -2.488 RESID 16 (S): HA 4.396 4.396 4.289 0.107 RESID 16 (S): C 175.508 175.508 176.005 -0.497 RESID 16 (S): CA 57.637 57.637 58.505 -0.868 RESID 16 (S): CB 65.033 65.033 63.846 1.187 RESID 16 (S): H 9.061 9.061 8.475 0.586 RESID 17 (Y): N 119.917 119.917 124.130 -4.213 RESID 17 (Y): HA 4.360 4.360 4.259 0.101 RESID 17 (Y): C 178.684 178.684 178.099 0.585 RESID 17 (Y): CA 61.956 61.956 60.225 1.730 RESID 17 (Y): CB 36.989 36.989 37.475 -0.486 RESID 17 (Y): H 8.411 8.411 8.553 -0.142 RESID 18 (G): N 107.011 107.011 105.943 1.068 RESID 18 (G): C 175.454 175.454 175.866 -0.412 RESID 18 (G): CA 47.446 47.446 46.490 0.956 RESID 18 (G): H 8.534 8.534 8.775 -0.241 RESID 19 (D): N 122.947 122.947 122.007 0.940 RESID 19 (D): HA 4.392 4.392 4.479 -0.087 RESID 19 (D): C 179.020 179.020 178.275 0.745 RESID 19 (D): CA 57.443 57.443 57.278 0.166 RESID 19 (D): CB 40.914 40.914 41.071 -0.157 RESID 19 (D): H 7.788 7.788 7.940 -0.152 RESID 20 (I): N 119.114 119.114 120.314 -1.200 RESID 20 (I): HA 3.528 3.528 3.683 -0.155 RESID 20 (I): C 177.939 177.939 177.835 0.104 RESID 20 (I): CA 66.310 66.310 64.736 1.575 RESID 20 (I): CB 38.886 38.886 38.194 0.692 RESID 20 (I): H 7.762 7.762 7.457 0.305 RESID 21 (E): N 119.999 119.999 120.040 -0.041 RESID 21 (E): HA 4.582 4.582 4.230 0.352 RESID 21 (E): C 181.888 181.888 179.142 2.746 RESID 21 (E): CA 59.207 59.207 59.496 -0.289 RESID 21 (E): CB 29.414 29.414 29.300 0.114 RESID 21 (E): H 8.113 8.113 8.423 -0.310 RESID 22 (D): N 122.667 122.667 119.706 2.961 RESID 22 (D): HA 4.474 4.474 4.473 0.001 RESID 22 (D): C 178.184 178.184 178.393 -0.209 RESID 22 (D): CA 57.335 57.335 56.431 0.904 RESID 22 (D): CB 40.867 40.867 41.009 -0.142 RESID 22 (D): H 8.699 8.699 8.036 0.663 RESID 23 (R): N 116.862 116.862 116.885 -0.023 RESID 23 (R): HA 4.344 4.344 4.343 0.001 RESID 23 (R): C 176.101 176.101 176.974 -0.873 RESID 23 (R): CA 56.652 56.652 56.638 0.014 RESID 23 (R): CB 30.797 30.797 30.617 0.180 RESID 23 (R): H 7.380 7.380 7.655 -0.275 RESID 24 (G): N 106.318 106.318 106.381 -0.063 RESID 24 (G): C 174.117 174.117 175.056 -0.939 RESID 24 (G): CA 45.493 45.493 45.319 0.174 RESID 24 (G): H 8.004 8.004 7.882 0.122 RESID 25 (F): N 118.274 118.274 119.857 -1.583 RESID 25 (F): HA 4.622 4.622 4.598 0.024 RESID 25 (F): C 174.127 174.127 174.448 -0.321 RESID 25 (F): CA 56.930 56.930 57.576 -0.646 RESID 25 (F): CB 41.871 41.871 39.689 2.182 RESID 25 (F): H 7.550 7.550 8.187 -0.637 RESID 26 (D): N 121.320 121.320 117.660 3.660 RESID 26 (D): HA 4.894 4.894 4.976 -0.082 RESID 26 (D): C 177.370 177.370 177.274 0.096 RESID 26 (D): CA 53.107 53.107 52.238 0.869 RESID 26 (D): CB 44.066 44.066 43.816 0.250 RESID 26 (D): H 8.891 8.891 8.403 0.488 RESID 27 (R): N 124.100 124.100 123.172 0.928 RESID 27 (R): HA 3.842 3.842 4.010 -0.168 RESID 27 (R): C 176.201 176.201 177.301 -1.100 RESID 27 (R): CA 59.857 59.857 59.273 0.584 RESID 27 (R): CB 29.675 29.675 30.175 -0.500 RESID 27 (R): H 9.033 9.033 8.714 0.319 RESID 28 (E): N 118.451 118.451 118.894 -0.443 RESID 28 (E): HA 4.037 4.037 4.498 -0.461 RESID 28 (E): C 178.889 178.889 179.065 -0.176 RESID 28 (E): CA 59.255 59.255 59.108 0.147 RESID 28 (E): CB 29.450 29.450 29.401 0.049 RESID 28 (E): H 8.362 8.362 8.087 0.275 RESID 29 (E): N 118.302 118.302 120.643 -2.341 RESID 29 (E): HA 4.085 4.085 4.198 -0.113 RESID 29 (E): C 178.137 178.137 178.940 -0.803 RESID 29 (E): CA 58.960 58.960 59.235 -0.275 RESID 29 (E): CB 30.452 30.452 29.147 1.305 RESID 29 (E): H 7.821 7.821 8.491 -0.670 RESID 30 (I): N 115.456 115.456 119.067 -3.611 RESID 30 (I): HA 3.627 3.627 3.665 -0.038 RESID 30 (I): C 176.229 176.229 177.783 -1.554 RESID 30 (I): CA 62.063 62.063 65.786 -3.723 RESID 30 (I): CB 35.940 35.940 36.767 -0.827 RESID 30 (I): H 7.363 7.363 8.413 -1.050 RESID 31 (W): N 116.714 116.714 118.282 -1.568 RESID 31 (W): HA 4.150 4.150 4.279 -0.129 RESID 31 (W): C 178.092 178.092 178.398 -0.306 RESID 31 (W): CA 59.618 59.618 59.298 0.320 RESID 31 (W): CB 29.628 29.628 29.142 0.486 RESID 31 (W): H 7.410 7.410 7.155 0.255 RESID 32 (Y): N 112.769 112.769 113.582 -0.813 RESID 32 (Y): HA 4.766 4.766 4.607 0.159 RESID 32 (Y): C 175.767 175.767 175.964 -0.197 RESID 32 (Y): CA 58.632 58.632 58.405 0.227 RESID 32 (Y): CB 40.222 40.222 38.018 2.204 RESID 32 (Y): H 7.577 7.577 7.448 0.129 RESID 33 (N): N 120.521 120.521 119.249 1.272 RESID 33 (N): HA 5.048 5.048 5.113 -0.065 RESID 33 (N): C 174.851 174.851 175.057 -0.206 RESID 33 (N): CA 52.320 52.320 52.786 -0.466 RESID 33 (N): CB 39.213 39.213 39.570 -0.357 RESID 33 (N): H 8.364 8.364 7.711 0.653 RESID 34 (R): N 126.163 126.163 125.963 0.200 RESID 34 (R): HA 4.185 4.185 4.005 0.180 RESID 34 (R): C 178.509 178.509 177.601 0.908 RESID 34 (R): CA 58.504 58.504 59.556 -1.052 RESID 34 (R): CB 29.493 29.493 29.902 -0.409 RESID 34 (R): H 8.830 8.830 8.900 -0.070 RESID 35 (E): N 118.994 118.994 117.938 1.056 RESID 35 (E): HA 4.160 4.160 4.301 -0.141 RESID 35 (E): C 179.839 179.839 178.385 1.454 RESID 35 (E): CA 60.191 60.191 58.839 1.352 RESID 35 (E): CB 29.433 29.433 28.813 0.620 RESID 35 (E): H 8.380 8.380 8.851 -0.471 RESID 36 (R): N 119.197 119.197 119.591 -0.394 RESID 36 (R): HA 4.400 4.400 4.519 -0.119 RESID 36 (R): C 178.217 178.217 178.910 -0.693 RESID 36 (R): CA 57.394 57.394 57.187 0.207 RESID 36 (R): CB 29.535 29.535 29.650 -0.115 RESID 36 (R): H 7.686 7.686 8.062 -0.376 RESID 37 (S): N 114.607 114.607 116.455 -1.848 RESID 37 (S): HA 3.899 3.899 4.137 -0.238 RESID 37 (S): C 178.298 178.298 176.401 1.897 RESID 37 (S): CA 62.455 62.455 61.874 0.581 RESID 37 (S): CB 62.542 62.542 62.581 -0.039 RESID 37 (S): H 8.282 8.282 8.352 -0.070 RESID 38 (E): N 121.063 121.063 122.402 -1.339 RESID 38 (E): HA 3.756 3.756 4.202 -0.446 RESID 38 (E): C 177.182 177.182 178.818 -1.636 RESID 38 (E): CA 60.298 60.298 59.800 0.498 RESID 38 (E): CB 29.274 29.274 29.607 -0.333 RESID 38 (E): H 7.849 7.849 7.703 0.146 RESID 39 (E): N 119.119 119.119 119.063 0.056 RESID 39 (E): HA 4.229 4.229 4.226 0.003 RESID 39 (E): C 179.781 179.781 178.994 0.787 RESID 39 (E): CA 60.172 60.172 58.886 1.286 RESID 39 (E): CB 30.059 30.059 29.020 1.039 RESID 39 (E): H 7.686 7.686 7.866 -0.180 RESID 40 (L): N 120.164 120.164 120.692 -0.528 RESID 40 (L): HA 3.692 3.692 3.619 0.073 RESID 40 (L): C 177.155 177.155 177.787 -0.632 RESID 40 (L): CA 58.264 58.264 58.376 -0.112 RESID 40 (L): CB 40.449 40.449 41.334 -0.885 RESID 40 (L): H 7.739 7.739 7.870 -0.131 RESID 41 (F): N 118.207 118.207 116.887 1.320 RESID 41 (F): HA 3.805 3.805 4.135 -0.330 RESID 41 (F): C 176.387 176.387 177.901 -1.514 RESID 41 (F): CA 61.364 61.364 61.699 -0.335 RESID 41 (F): CB 38.069 38.069 38.118 -0.049 RESID 41 (F): H 7.825 7.825 7.258 0.567 RESID 42 (W): N 117.448 117.448 119.118 -1.670 RESID 42 (W): HA 4.124 4.124 4.161 -0.037 RESID 42 (W): C 179.071 179.071 178.553 0.518 RESID 42 (W): CA 60.079 60.079 60.989 -0.910 RESID 42 (W): CB 29.454 29.454 29.168 0.286 RESID 42 (W): H 8.266 8.266 8.695 -0.429 RESID 43 (E): N 120.573 120.573 118.642 1.931 RESID 43 (E): HA 4.159 4.159 4.002 0.157 RESID 43 (E): C 179.556 179.556 179.154 0.402 RESID 43 (E): CA 60.181 60.181 59.515 0.666 RESID 43 (E): CB 29.502 29.502 29.219 0.283 RESID 43 (E): H 7.918 7.918 7.773 0.145 RESID 44 (V): N 119.502 119.502 117.189 2.313 RESID 44 (V): HA 3.445 3.445 3.561 -0.116 RESID 44 (V): C 178.356 178.356 177.899 0.457 RESID 44 (V): CA 66.390 66.390 64.977 1.413 RESID 44 (V): CB 31.220 31.220 30.414 0.806 RESID 44 (V): H 7.947 7.947 7.557 0.390 RESID 45 (M): N 117.691 117.691 119.587 -1.896 RESID 45 (M): HA 4.118 4.118 4.096 0.022 RESID 45 (M): C 179.207 179.207 178.902 0.305 RESID 45 (M): CA 56.677 56.677 58.426 -1.749 RESID 45 (M): CB 31.094 31.094 31.654 -0.560 RESID 45 (M): H 7.998 7.998 8.290 -0.292 RESID 46 (D): N 119.109 119.109 120.422 -1.313 RESID 46 (D): HA 4.541 4.541 4.076 0.465 RESID 46 (D): CA 56.942 56.942 57.054 -0.112 RESID 46 (D): CB 41.428 41.428 40.729 0.699 RESID 46 (D): H 7.773 7.773 8.173 -0.400 RESID 47 (E): N 118.018 118.018 118.143 -0.125 RESID 47 (E): HA 4.168 4.168 4.191 -0.023 RESID 47 (E): C 177.957 177.957 177.734 0.223 RESID 47 (E): CA 57.977 57.977 58.481 -0.504 RESID 47 (E): CB 30.403 30.403 29.728 0.675 RESID 47 (E): H 7.608 7.608 7.840 -0.232 RESID 48 (V): N 115.277 115.277 110.018 5.259 RESID 48 (V): HA 4.105 4.105 4.546 -0.441 RESID 48 (V): CA 62.377 62.377 61.496 0.881 RESID 48 (V): CB 33.866 33.866 32.688 1.179 RESID 48 (V): H 7.508 7.508 7.716 -0.208 RESID 49 (H): N 121.222 121.222 122.332 -1.110 RESID 49 (H): HA 4.611 4.611 4.200 0.411 RESID 49 (H): CA 58.000 58.000 60.584 -2.584 RESID 49 (H): CB 29.529 29.529 30.617 -1.088 RESID 49 (H): H 8.099 8.099 7.721 0.378 RESID 50 (E): HA 4.222 4.222 4.351 -0.129 RESID 50 (E): CA 57.629 57.629 58.593 -0.964 RESID 50 (E): CB 30.423 30.423 28.928 1.495 RESID 51 (E): N 119.589 119.589 119.533 0.056 RESID 51 (E): HA 4.234 4.234 4.465 -0.231 RESID 51 (E): C 176.279 176.279 178.927 -2.648 RESID 51 (E): CA 56.547 56.547 58.523 -1.976 RESID 51 (E): CB 30.581 30.581 30.495 0.086 RESID 51 (E): H 8.121 8.121 8.166 -0.045 RESID 52 (E): N 122.410 122.410 120.035 2.375 RESID 52 (E): HA 4.310 4.310 4.059 0.251 RESID 52 (E): C 176.127 176.127 178.267 -2.140 RESID 52 (E): CA 56.508 56.508 58.720 -2.212 RESID 52 (E): CB 30.565 30.565 29.264 1.301 RESID 52 (E): H 8.412 8.412 8.417 -0.005 RESID 53 (E): N 121.407 121.407 118.788 2.619 RESID 53 (E): HA 4.294 4.294 3.844 0.451 RESID 53 (E): C 176.242 176.242 177.463 -1.221 RESID 53 (E): CA 56.607 56.607 58.292 -1.685 RESID 53 (E): CB 30.439 30.439 28.576 1.863 RESID 53 (E): H 8.361 8.361 8.046 0.315 RESID 54 (F): N 121.128 121.128 116.623 4.505 RESID 54 (F): HA 4.594 4.594 4.701 -0.107 RESID 54 (F): C 176.021 176.021 175.265 0.756 RESID 54 (F): CA 57.554 57.554 57.643 -0.089 RESID 54 (F): CB 40.192 40.192 40.388 -0.196 RESID 54 (F): H 8.147 8.147 7.694 0.453 RESID 55 (A): N 126.124 126.124 120.821 5.303 RESID 55 (A): HA 4.421 4.421 4.486 -0.065 RESID 55 (A): C 177.391 177.391 176.314 1.077 RESID 55 (A): CA 52.373 52.373 52.147 0.226 RESID 55 (A): CB 19.512 19.512 21.190 -1.678 RESID 55 (A): H 8.124 8.124 8.120 0.004 RESID 56 (V): N 119.019 119.019 120.583 -1.564 RESID 56 (V): HA 4.133 4.133 3.944 0.189 RESID 56 (V): C 176.128 176.128 175.447 0.681 RESID 56 (V): CA 62.306 62.306 62.756 -0.450 RESID 56 (V): CB 33.274 33.274 30.277 2.997 RESID 56 (V): H 7.958 7.958 7.940 0.018 RESID 57 (E): N 124.588 124.588 123.438 1.150 RESID 57 (E): HA 4.495 4.495 4.310 0.185 RESID 57 (E): C 176.082 176.082 176.096 -0.014 RESID 57 (E): CA 56.056 56.056 56.839 -0.783 RESID 57 (E): CB 31.303 31.303 29.924 1.379 RESID 57 (E): H 8.413 8.413 7.863 0.550 RESID 58 (G): N 110.794 110.794 108.454 2.340 RESID 58 (G): C 170.660 170.660 171.845 -1.185 RESID 58 (G): CA 44.857 44.857 44.224 0.633 RESID 58 (G): H 8.040 8.040 7.642 0.398 RESID 59 (P): HA 4.431 4.431 4.535 -0.104 RESID 59 (P): CA 63.088 63.088 62.487 0.601 RESID 59 (P): CB 32.474 32.474 32.874 -0.400 RESID 60 (L): N 120.609 120.609 119.358 1.251 RESID 60 (L): C 176.392 176.392 177.041 -0.649 RESID 60 (L): CA 53.924 53.924 55.414 -1.490 RESID 60 (L): CB 45.038 45.038 42.309 2.729 RESID 60 (L): H 8.367 8.367 8.228 0.139 RESID 61 (W): N 124.050 124.050 122.667 1.383 RESID 61 (W): HA 4.961 4.961 4.791 0.170 RESID 61 (W): CA 56.133 56.133 56.894 -0.761 RESID 61 (W): CB 30.866 30.866 33.068 -2.202 RESID 61 (W): H 9.101 9.101 8.136 0.965 RESID 62 (I): N 121.315 121.315 119.807 1.508 RESID 62 (I): C 174.576 174.576 173.504 1.072 RESID 62 (I): CA 60.556 60.556 59.063 1.493 RESID 62 (I): CB 40.639 40.639 42.360 -1.721 RESID 62 (I): H 7.863 7.863 8.338 -0.475 RESID 63 (Q): N 127.300 127.300 125.003 2.297 RESID 63 (Q): HA 4.534 4.534 4.823 -0.289 RESID 63 (Q): C 173.768 173.768 173.183 0.585 RESID 63 (Q): CA 54.409 54.409 54.675 -0.266 RESID 63 (Q): CB 30.309 30.309 33.419 -3.111 RESID 63 (Q): H 8.881 8.881 8.983 -0.102 RESID 64 (V): N 123.414 123.414 121.542 1.872 RESID 64 (V): HA 4.677 4.677 4.996 -0.319 RESID 64 (V): C 174.737 174.737 173.610 1.127 RESID 64 (V): CA 60.965 60.965 59.843 1.122 RESID 64 (V): CB 34.420 34.420 35.071 -0.651 RESID 64 (V): H 8.330 8.330 8.372 -0.042 RESID 65 (Q): N 125.152 125.152 123.098 2.054 RESID 65 (Q): HA 4.751 4.751 4.637 0.114 RESID 65 (Q): C 174.043 174.043 173.535 0.508 RESID 65 (Q): CA 54.421 54.421 53.485 0.936 RESID 65 (Q): CB 31.956 31.956 32.709 -0.753 RESID 65 (Q): H 8.938 8.938 8.829 0.109 RESID 66 (A): N 127.534 127.534 123.939 3.595 RESID 66 (A): HA 4.636 4.636 4.852 -0.216 RESID 66 (A): C 176.740 176.740 176.201 0.539 RESID 66 (A): CA 52.801 52.801 51.153 1.649 RESID 66 (A): CB 19.346 19.346 20.304 -0.958 RESID 66 (A): H 8.808 8.808 8.612 0.196 RESID 67 (L): N 124.609 124.609 122.343 2.266 RESID 67 (L): HA 4.785 4.785 4.753 0.032 RESID 67 (L): C 177.190 177.190 178.358 -1.168 RESID 67 (L): CA 53.585 53.585 53.822 -0.237 RESID 67 (L): CB 43.846 43.846 44.320 -0.474 RESID 67 (L): H 8.541 8.541 8.809 -0.268 RESID 68 (D): N 120.713 120.713 120.771 -0.058 RESID 68 (D): HA 4.430 4.430 4.472 -0.042 RESID 68 (D): C 177.319 177.319 176.437 0.882 RESID 68 (D): CA 58.090 58.090 56.651 1.439 RESID 68 (D): CB 40.915 40.915 41.149 -0.234 RESID 68 (D): H 8.539 8.539 8.729 -0.190 RESID 69 (K): HA 4.602 4.602 4.434 0.168 RESID 69 (K): C 176.282 176.282 174.281 2.001 RESID 69 (K): CA 55.817 55.817 54.834 0.983 RESID 69 (K): CB 33.563 33.563 32.931 0.631 RESID 70 (G): N 110.325 110.325 105.883 4.442 RESID 70 (G): C 169.572 169.572 171.403 -1.831 RESID 70 (G): CA 45.365 45.365 45.431 -0.066 RESID 70 (G): H 6.977 6.977 7.103 -0.126 RESID 71 (L): N 116.716 116.716 118.733 -2.017 RESID 71 (L): HA 5.016 5.016 5.104 -0.088 RESID 71 (L): C 174.299 174.299 175.085 -0.786 RESID 71 (L): CA 53.057 53.057 54.450 -1.393 RESID 71 (L): CB 45.892 45.892 47.029 -1.137 RESID 71 (L): H 8.032 8.032 8.548 -0.516 RESID 72 (E): N 120.507 120.507 121.624 -1.117 RESID 72 (E): HA 4.966 4.966 5.041 -0.075 RESID 72 (E): C 174.588 174.588 175.463 -0.875 RESID 72 (E): CA 55.034 55.034 55.782 -0.748 RESID 72 (E): CB 33.392 33.392 31.668 1.724 RESID 72 (E): H 8.739 8.739 8.650 0.089 RESID 73 (I): N 127.226 127.226 124.792 2.434 RESID 73 (I): HA 4.526 4.526 4.496 0.030 RESID 73 (I): C 173.786 173.786 174.543 -0.757 RESID 73 (I): CA 60.428 60.428 59.545 0.883 RESID 73 (I): CB 39.105 39.105 39.120 -0.015 RESID 73 (I): H 8.755 8.755 8.713 0.042 RESID 74 (I): N 126.107 126.107 127.543 -1.436 RESID 74 (I): HA 4.666 4.666 4.663 0.003 RESID 74 (I): C 175.304 175.304 175.149 0.155 RESID 74 (I): CA 60.808 60.808 59.513 1.295 RESID 74 (I): CB 40.432 40.432 40.146 0.286 RESID 74 (I): H 8.691 8.691 9.116 -0.425 RESID 75 (V): N 128.967 128.967 123.800 5.167 RESID 75 (V): HA 4.605 4.605 5.191 -0.586 RESID 75 (V): C 174.187 174.187 174.950 -0.763 RESID 75 (V): CA 61.420 61.420 60.598 0.822 RESID 75 (V): CB 33.645 33.645 34.895 -1.250 RESID 75 (V): H 9.178 9.178 9.237 -0.059 RESID 76 (T): HA 5.743 5.743 5.195 0.548 RESID 76 (T): CA 59.957 59.957 58.995 0.962 RESID 76 (T): CB 71.833 71.833 71.913 -0.080 RESID 77 (K): N 124.204 124.204 119.417 4.787 RESID 77 (K): HA 4.588 4.588 5.225 -0.637 RESID 77 (K): CA 55.751 55.751 54.561 1.190 RESID 77 (K): CB 33.947 33.947 35.828 -1.881 RESID 77 (K): H 8.688 8.688 8.321 0.367 RESID 78 (A): N 125.102 125.102 122.408 2.694 RESID 78 (A): HA 3.976 3.976 4.190 -0.214 RESID 78 (A): C 176.776 176.776 177.518 -0.742 RESID 78 (A): CA 52.431 52.431 52.770 -0.339 RESID 78 (A): CB 19.542 19.542 19.850 -0.308 RESID 78 (A): H 8.137 8.137 8.647 -0.510 RESID 79 (Q): HA 4.085 4.085 4.031 0.054 RESID 79 (Q): CA 55.540 55.540 56.687 -1.147 RESID 79 (Q): CB 29.617 29.617 28.261 1.356 RESID 80 (L): HA 4.295 4.295 4.560 -0.265 RESID 80 (L): CA 55.034 55.034 55.245 -0.211 RESID 80 (L): CB 42.320 42.320 42.574 -0.254 RESID 81 (S): N 116.580 116.580 113.441 3.139 RESID 81 (S): HA 4.291 4.291 4.667 -0.376 RESID 81 (S): C 174.770 174.770 175.059 -0.289 RESID 81 (S): CA 58.674 58.674 57.719 0.955 RESID 81 (S): CB 63.931 63.931 63.530 0.401 RESID 81 (S): H 8.214 8.214 7.853 0.361 RESID 82 (K): N 122.968 122.968 122.856 0.112 RESID 82 (K): HA 4.283 4.283 4.105 0.178 RESID 82 (K): C 176.222 176.222 175.747 0.475 RESID 82 (K): CA 56.542 56.542 58.079 -1.537 RESID 82 (K): CB 32.941 32.941 32.804 0.137 RESID 82 (K): H 8.255 8.255 7.707 0.548 RESID 83 (D): N 120.305 120.305 116.132 4.173 RESID 83 (D): HA 4.546 4.546 4.651 -0.105 RESID 83 (D): C 176.527 176.527 174.260 2.267 RESID 83 (D): CA 54.864 54.864 53.822 1.042 RESID 83 (D): CB 41.156 41.156 42.443 -1.287 RESID 83 (D): H 8.158 8.158 7.717 0.441 RESID 84 (L): N 121.499 121.499 126.971 -5.472 RESID 84 (L): HA 4.183 4.183 4.557 -0.374 RESID 84 (L): C 177.585 177.585 177.253 0.332 RESID 84 (L): CA 56.042 56.042 56.432 -0.390 RESID 84 (L): CB 42.379 42.379 43.675 -1.296 RESID 84 (L): H 7.955 7.955 8.518 -0.563 RESID 85 (D): N 119.668 119.668 120.351 -0.683 RESID 85 (D): HA 4.500 4.500 4.471 0.029 RESID 85 (D): C 176.445 176.445 176.247 0.198 RESID 85 (D): CA 55.143 55.143 54.871 0.272 RESID 85 (D): CB 41.116 41.116 41.246 -0.130 RESID 85 (D): H 8.207 8.207 8.531 -0.324 RESID 86 (K): N 119.760 119.760 116.921 2.839 RESID 86 (K): HA 4.253 4.253 4.196 0.057 RESID 86 (K): C 176.336 176.336 176.255 0.081 RESID 86 (K): CA 56.519 56.519 56.648 -0.129 RESID 86 (K): CB 33.072 33.072 29.213 3.859 RESID 86 (K): H 7.843 7.843 8.221 -0.378 RESID 87 (L): N 122.086 122.086 117.313 4.773 RESID 87 (L): HA 4.309 4.309 4.261 0.048 RESID 87 (L): C 176.952 176.952 177.085 -0.133 RESID 87 (L): CA 55.369 55.369 55.880 -0.511 RESID 87 (L): CB 42.407 42.407 42.826 -0.419 RESID 87 (L): H 8.008 8.008 7.993 0.015 RESID 88 (V): N 122.409 122.409 115.937 6.472 RESID 88 (V): HA 4.374 4.374 4.514 -0.140 RESID 88 (V): C 174.225 174.225 174.613 -0.388 RESID 88 (V): CA 59.992 59.992 58.842 1.150 RESID 88 (V): CB 32.946 32.946 32.808 0.138 RESID 88 (V): H 7.919 7.919 7.952 -0.033 RESID 89 (P): HA 4.370 4.370 4.496 -0.126 RESID 89 (P): C 176.035 176.035 176.058 -0.023 RESID 89 (P): CA 63.592 63.592 63.117 0.475 RESID 89 (P): CB 32.218 32.218 32.145 0.073 N HA C CA CB H RESID 3 (I): -1.356 0.510 -1.896 -0.501 2.627 0.172 RESID 4 (E): 0.131 -0.080 0.191 0.450 -0.699 0.178 RESID 5 (R): 1.297 0.022 0.001 0.205 -0.121 0.145 RESID 6 (I): 0.387 -0.172 -0.169 0.368 0.010 -0.578 RESID 7 (N): -2.989 -0.355 0.404 0.656 -0.710 0.207 RESID 8 (E): 2.812 -0.043 -1.216 -0.586 -0.046 -0.127 RESID 9 (H): -1.245 0.086 ----- -1.398 0.702 -0.540 RESID 10 (T): 1.136 0.445 0.193 0.840 0.183 -1.294 RESID 11 (V): 5.454 -0.179 -1.464 0.803 0.907 -0.174 RESID 12 (K): 4.325 0.119 -1.574 -0.240 0.540 0.449 RESID 13 (F): 10.156 -0.158 -0.662 -0.076 -0.115 0.151 RESID 14 (Y): -0.272 -0.028 0.999 0.198 -0.827 -0.215 RESID 15 (M): -1.711 -0.305 -0.054 -0.069 1.539 -0.653 RESID 16 (S): -2.488 0.107 -0.497 -0.868 1.187 0.586 RESID 17 (Y): -4.213 0.101 0.585 1.730 -0.486 -0.142 RESID 18 (G): 1.068 ----- -0.412 0.956 ----- -0.241 RESID 19 (D): 0.940 -0.087 0.745 0.166 -0.157 -0.152 RESID 20 (I): -1.200 -0.155 0.104 1.575 0.692 0.305 RESID 21 (E): -0.041 0.352 2.746 -0.289 0.114 -0.310 RESID 22 (D): 2.961 0.001 -0.209 0.904 -0.142 0.663 RESID 23 (R): -0.023 0.001 -0.873 0.014 0.180 -0.275 RESID 24 (G): -0.063 ----- -0.939 0.174 ----- 0.122 RESID 25 (F): -1.583 0.024 -0.321 -0.646 2.182 -0.637 RESID 26 (D): 3.660 -0.082 0.096 0.869 0.250 0.488 RESID 27 (R): 0.928 -0.168 -1.100 0.584 -0.500 0.319 RESID 28 (E): -0.443 -0.461 -0.176 0.147 0.049 0.275 RESID 29 (E): -2.341 -0.113 -0.803 -0.275 1.305 -0.670 RESID 30 (I): -3.611 -0.038 -1.554 -3.723 -0.827 -1.050 RESID 31 (W): -1.568 -0.129 -0.306 0.320 0.486 0.255 RESID 32 (Y): -0.813 0.159 -0.197 0.227 2.204 0.129 RESID 33 (N): 1.272 -0.065 -0.206 -0.466 -0.357 0.653 RESID 34 (R): 0.200 0.180 0.908 -1.052 -0.409 -0.070 RESID 35 (E): 1.056 -0.141 1.454 1.352 0.620 -0.471 RESID 36 (R): -0.394 -0.119 -0.693 0.207 -0.115 -0.376 RESID 37 (S): -1.848 -0.238 1.897 0.581 -0.039 -0.070 RESID 38 (E): -1.339 -0.446 -1.636 0.498 -0.333 0.146 RESID 39 (E): 0.056 0.003 0.787 1.286 1.039 -0.180 RESID 40 (L): -0.528 0.073 -0.632 -0.112 -0.885 -0.131 RESID 41 (F): 1.320 -0.330 -1.514 -0.335 -0.049 0.567 RESID 42 (W): -1.670 -0.037 0.518 -0.910 0.286 -0.429 RESID 43 (E): 1.931 0.157 0.402 0.666 0.283 0.145 RESID 44 (V): 2.313 -0.116 0.457 1.413 0.806 0.390 RESID 45 (M): -1.896 0.022 0.305 -1.749 -0.560 -0.292 RESID 46 (D): -1.313 0.465 ----- -0.112 0.699 -0.400 RESID 47 (E): -0.125 -0.023 0.223 -0.504 0.675 -0.232 RESID 48 (V): 5.259 -0.441 ----- 0.881 1.179 -0.208 RESID 49 (H): -1.110 0.411 ----- -2.584 -1.088 0.378 RESID 50 (E): ----- -0.129 ----- -0.964 1.495 ----- RESID 51 (E): 0.056 -0.231 -2.648 -1.976 0.086 -0.045 RESID 52 (E): 2.375 0.251 -2.140 -2.212 1.301 -0.005 RESID 53 (E): 2.619 0.451 -1.221 -1.685 1.863 0.315 RESID 54 (F): 4.505 -0.107 0.756 -0.089 -0.196 0.453 RESID 55 (A): 5.303 -0.065 1.077 0.226 -1.678 0.004 RESID 56 (V): -1.564 0.189 0.681 -0.450 2.997 0.018 RESID 57 (E): 1.150 0.185 -0.014 -0.783 1.379 0.550 RESID 58 (G): 2.340 ----- -1.185 0.633 ----- 0.398 RESID 59 (P): ----- -0.104 ----- 0.601 -0.400 ----- RESID 60 (L): 1.251 ----- -0.649 -1.490 2.729 0.139 RESID 61 (W): 1.383 0.170 ----- -0.761 -2.202 0.965 RESID 62 (I): 1.508 ----- 1.072 1.493 -1.721 -0.475 RESID 63 (Q): 2.297 -0.289 0.585 -0.266 -3.111 -0.102 RESID 64 (V): 1.872 -0.319 1.127 1.122 -0.651 -0.042 RESID 65 (Q): 2.054 0.114 0.508 0.936 -0.753 0.109 RESID 66 (A): 3.595 -0.216 0.539 1.649 -0.958 0.196 RESID 67 (L): 2.266 0.032 -1.168 -0.237 -0.474 -0.268 RESID 68 (D): -0.058 -0.042 0.882 1.439 -0.234 -0.190 RESID 69 (K): ----- 0.168 2.001 0.983 0.631 ----- RESID 70 (G): 4.442 ----- -1.831 -0.066 ----- -0.126 RESID 71 (L): -2.017 -0.088 -0.786 -1.393 -1.137 -0.516 RESID 72 (E): -1.117 -0.075 -0.875 -0.748 1.724 0.089 RESID 73 (I): 2.434 0.030 -0.757 0.883 -0.015 0.042 RESID 74 (I): -1.436 0.003 0.155 1.295 0.286 -0.425 RESID 75 (V): 5.167 -0.586 -0.763 0.822 -1.250 -0.059 RESID 76 (T): ----- 0.548 ----- 0.962 -0.080 ----- RESID 77 (K): 4.787 -0.637 ----- 1.190 -1.881 0.367 RESID 78 (A): 2.694 -0.214 -0.742 -0.339 -0.308 -0.510 RESID 79 (Q): ----- 0.054 ----- -1.147 1.356 ----- RESID 80 (L): ----- -0.265 ----- -0.211 -0.254 ----- RESID 81 (S): 3.139 -0.376 -0.289 0.955 0.401 0.361 RESID 82 (K): 0.112 0.178 0.475 -1.537 0.137 0.548 RESID 83 (D): 4.173 -0.105 2.267 1.042 -1.287 0.441 RESID 84 (L): -5.472 -0.374 0.332 -0.390 -1.296 -0.563 RESID 85 (D): -0.683 0.029 0.198 0.272 -0.130 -0.324 RESID 86 (K): 2.839 0.057 0.081 -0.129 3.859 -0.378 RESID 87 (L): 4.773 0.048 -0.133 -0.511 -0.419 0.015 RESID 88 (V): 6.472 -0.140 -0.388 1.150 0.138 -0.033 RESID 89 (P): ----- -0.126 -0.023 0.475 0.073 ----- DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 81 Average Difference: -0.965 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 89 Average Difference: 0.062 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 77 Average Difference: 0.128 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 88 Average Difference: -0.034 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 84 Average Difference: -0.177 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 81 Average Difference: 0.029 +/- 0.402 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 126.004 -2.052 RESID 2 (E): HA 4.681 4.681 4.803 -0.122 RESID 2 (E): C 174.704 174.704 175.424 -0.720 RESID 2 (E): CA 55.866 55.866 55.388 0.478 RESID 2 (E): CB 32.406 32.406 30.801 1.605 RESID 2 (E): H 8.571 8.571 9.153 -0.582 RESID 3 (I): N 121.558 121.558 122.917 -1.359 RESID 3 (I): HA 4.712 4.712 4.439 0.273 RESID 3 (I): C 174.736 174.736 176.684 -1.948 RESID 3 (I): CA 60.277 60.277 60.669 -0.392 RESID 3 (I): CB 40.861 40.861 38.103 2.758 RESID 3 (I): H 8.565 8.565 8.571 -0.006 RESID 4 (E): N 126.319 126.319 125.860 0.459 RESID 4 (E): HA 4.561 4.561 4.630 -0.069 RESID 4 (E): C 174.708 174.708 174.524 0.184 RESID 4 (E): CA 55.228 55.228 54.843 0.385 RESID 4 (E): CB 33.009 33.009 33.676 -0.667 RESID 4 (E): H 9.153 9.153 8.958 0.195 RESID 5 (R): N 127.727 127.727 125.695 2.032 RESID 5 (R): HA 4.560 4.560 4.637 -0.077 RESID 5 (R): C 175.807 175.807 176.350 -0.543 RESID 5 (R): CA 55.123 55.123 54.548 0.575 RESID 5 (R): CB 29.653 29.653 29.675 -0.022 RESID 5 (R): H 9.002 9.002 8.801 0.201 RESID 6 (I): N 129.149 129.149 126.694 2.455 RESID 6 (I): HA 3.904 3.904 3.805 0.099 RESID 6 (I): C 176.468 176.468 176.517 -0.049 RESID 6 (I): CA 62.971 62.971 62.974 -0.003 RESID 6 (I): CB 38.162 38.162 37.692 0.470 RESID 6 (I): H 8.030 8.030 8.361 -0.331 RESID 7 (N): N 112.808 112.808 115.849 -3.041 RESID 7 (N): HA 4.559 4.559 4.780 -0.221 RESID 7 (N): C 175.254 175.254 173.585 1.669 RESID 7 (N): CA 52.853 52.853 51.693 1.160 RESID 7 (N): CB 38.275 38.275 39.358 -1.083 RESID 7 (N): H 8.147 8.147 7.663 0.484 RESID 8 (E): N 121.087 121.087 116.501 4.586 RESID 8 (E): HA 4.050 4.050 4.106 -0.056 RESID 8 (E): C 176.486 176.486 175.865 0.621 RESID 8 (E): CA 59.802 59.802 56.854 2.948 RESID 8 (E): CB 29.451 29.451 28.940 0.511 RESID 8 (E): H 8.770 8.770 8.555 0.215 RESID 9 (H): N 113.719 113.719 115.781 -2.062 RESID 9 (H): HA 4.965 4.965 4.798 0.167 RESID 9 (H): CA 55.805 55.805 56.460 -0.655 RESID 9 (H): CB 32.984 32.984 32.329 0.655 RESID 9 (H): H 7.921 7.921 8.090 -0.169 RESID 10 (T): N 116.218 116.218 119.230 -3.012 RESID 10 (T): HA 5.736 5.736 4.701 1.035 RESID 10 (T): C 173.396 173.396 173.959 -0.563 RESID 10 (T): CA 62.820 62.820 64.322 -1.502 RESID 10 (T): CB 71.465 71.465 69.721 1.744 RESID 10 (T): H 7.349 7.349 8.890 -1.541 RESID 11 (V): N 124.880 124.880 120.333 4.547 RESID 11 (V): HA 4.857 4.857 5.062 -0.205 RESID 11 (V): C 172.156 172.156 173.841 -1.685 RESID 11 (V): CA 59.876 59.876 58.765 1.111 RESID 11 (V): CB 35.986 35.986 35.008 0.978 RESID 11 (V): H 9.043 9.043 9.017 0.026 RESID 12 (K): N 124.164 124.164 118.946 5.218 RESID 12 (K): HA 5.584 5.584 5.333 0.251 RESID 12 (K): C 173.380 173.380 174.918 -1.538 RESID 12 (K): CA 54.205 54.205 54.532 -0.327 RESID 12 (K): CB 37.457 37.457 36.835 0.622 RESID 12 (K): H 8.884 8.884 8.338 0.546 RESID 13 (F): N 124.228 124.228 114.492 9.736 RESID 13 (F): HA 5.328 5.328 5.486 -0.158 RESID 13 (F): C 172.237 172.237 173.119 -0.882 RESID 13 (F): CA 55.986 55.986 55.910 0.076 RESID 13 (F): CB 41.916 41.916 42.082 -0.166 RESID 13 (F): H 8.989 8.989 8.839 0.150 RESID 14 (Y): N 121.263 121.263 124.286 -3.023 RESID 14 (Y): HA 5.387 5.387 5.314 0.073 RESID 14 (Y): C 174.713 174.713 173.883 0.830 RESID 14 (Y): CA 55.953 55.953 56.292 -0.339 RESID 14 (Y): CB 41.508 41.508 41.277 0.231 RESID 14 (Y): H 8.670 8.670 8.940 -0.270 RESID 15 (M): N 124.869 124.869 126.915 -2.046 RESID 15 (M): HA 4.417 4.417 4.718 -0.301 RESID 15 (M): C 173.614 173.614 173.561 0.053 RESID 15 (M): CA 54.305 54.305 54.019 0.286 RESID 15 (M): CB 37.439 37.439 36.015 1.424 RESID 15 (M): H 7.927 7.927 8.694 -0.767 RESID 16 (S): N 120.626 120.626 123.204 -2.578 RESID 16 (S): HA 4.396 4.396 4.305 0.091 RESID 16 (S): C 175.508 175.508 175.378 0.130 RESID 16 (S): CA 57.637 57.637 58.196 -0.559 RESID 16 (S): CB 65.033 65.033 64.109 0.924 RESID 16 (S): H 9.061 9.061 8.772 0.289 RESID 17 (Y): N 119.917 119.917 123.046 -3.129 RESID 17 (Y): HA 4.360 4.360 4.275 0.085 RESID 17 (Y): C 178.684 178.684 178.157 0.527 RESID 17 (Y): CA 61.956 61.956 60.562 1.394 RESID 17 (Y): CB 36.989 36.989 37.739 -0.750 RESID 17 (Y): H 8.411 8.411 8.414 -0.003 RESID 18 (G): N 107.011 107.011 105.649 1.362 RESID 18 (G): C 175.454 175.454 175.909 -0.455 RESID 18 (G): CA 47.446 47.446 46.535 0.911 RESID 18 (G): H 8.534 8.534 8.903 -0.369 RESID 19 (D): N 122.947 122.947 122.121 0.826 RESID 19 (D): HA 4.392 4.392 4.578 -0.186 RESID 19 (D): C 179.020 179.020 178.453 0.567 RESID 19 (D): CA 57.443 57.443 57.236 0.207 RESID 19 (D): CB 40.914 40.914 41.063 -0.149 RESID 19 (D): H 7.788 7.788 7.851 -0.063 RESID 20 (I): N 119.114 119.114 121.005 -1.891 RESID 20 (I): HA 3.528 3.528 3.813 -0.285 RESID 20 (I): C 177.939 177.939 177.672 0.267 RESID 20 (I): CA 66.310 66.310 64.888 1.422 RESID 20 (I): CB 38.886 38.886 38.321 0.565 RESID 20 (I): H 7.762 7.762 7.560 0.202 RESID 21 (E): N 119.999 119.999 120.404 -0.405 RESID 21 (E): HA 4.582 4.582 4.211 0.371 RESID 21 (E): C 181.888 181.888 179.137 2.751 RESID 21 (E): CA 59.207 59.207 59.548 -0.341 RESID 21 (E): CB 29.414 29.414 29.282 0.132 RESID 21 (E): H 8.113 8.113 8.321 -0.208 RESID 22 (D): N 122.667 122.667 119.621 3.046 RESID 22 (D): HA 4.474 4.474 4.470 0.004 RESID 22 (D): C 178.184 178.184 178.303 -0.119 RESID 22 (D): CA 57.335 57.335 56.457 0.878 RESID 22 (D): CB 40.867 40.867 41.044 -0.177 RESID 22 (D): H 8.699 8.699 8.039 0.660 RESID 23 (R): N 116.862 116.862 117.577 -0.715 RESID 23 (R): HA 4.344 4.344 4.366 -0.022 RESID 23 (R): C 176.101 176.101 176.979 -0.878 RESID 23 (R): CA 56.652 56.652 56.515 0.137 RESID 23 (R): CB 30.797 30.797 30.707 0.090 RESID 23 (R): H 7.380 7.380 7.736 -0.356 RESID 24 (G): N 106.318 106.318 105.939 0.379 RESID 24 (G): C 174.117 174.117 174.578 -0.461 RESID 24 (G): CA 45.493 45.493 45.380 0.113 RESID 24 (G): H 8.004 8.004 7.831 0.173 RESID 25 (F): N 118.274 118.274 120.064 -1.790 RESID 25 (F): HA 4.622 4.622 4.669 -0.047 RESID 25 (F): C 174.127 174.127 174.802 -0.675 RESID 25 (F): CA 56.930 56.930 57.273 -0.343 RESID 25 (F): CB 41.871 41.871 40.103 1.768 RESID 25 (F): H 7.550 7.550 8.270 -0.720 RESID 26 (D): N 121.320 121.320 117.778 3.542 RESID 26 (D): HA 4.894 4.894 4.987 -0.093 RESID 26 (D): C 177.370 177.370 177.175 0.195 RESID 26 (D): CA 53.107 53.107 52.462 0.645 RESID 26 (D): CB 44.066 44.066 43.887 0.179 RESID 26 (D): H 8.891 8.891 8.410 0.481 RESID 27 (R): N 124.100 124.100 123.479 0.621 RESID 27 (R): HA 3.842 3.842 4.035 -0.193 RESID 27 (R): C 176.201 176.201 177.495 -1.294 RESID 27 (R): CA 59.857 59.857 59.195 0.662 RESID 27 (R): CB 29.675 29.675 30.270 -0.596 RESID 27 (R): H 9.033 9.033 8.730 0.303 RESID 28 (E): N 118.451 118.451 118.998 -0.547 RESID 28 (E): HA 4.037 4.037 4.469 -0.432 RESID 28 (E): C 178.889 178.889 179.231 -0.342 RESID 28 (E): CA 59.255 59.255 59.114 0.141 RESID 28 (E): CB 29.450 29.450 29.280 0.170 RESID 28 (E): H 8.362 8.362 8.446 -0.084 RESID 29 (E): N 118.302 118.302 120.704 -2.402 RESID 29 (E): HA 4.085 4.085 4.209 -0.124 RESID 29 (E): C 178.137 178.137 178.810 -0.673 RESID 29 (E): CA 58.960 58.960 59.106 -0.146 RESID 29 (E): CB 30.452 30.452 28.970 1.482 RESID 29 (E): H 7.821 7.821 8.476 -0.655 RESID 30 (I): N 115.456 115.456 118.622 -3.166 RESID 30 (I): HA 3.627 3.627 3.606 0.021 RESID 30 (I): C 176.229 176.229 177.903 -1.674 RESID 30 (I): CA 62.063 62.063 65.077 -3.014 RESID 30 (I): CB 35.940 35.940 36.809 -0.869 RESID 30 (I): H 7.363 7.363 8.109 -0.746 RESID 31 (W): N 116.714 116.714 115.437 1.277 RESID 31 (W): HA 4.150 4.150 4.288 -0.138 RESID 31 (W): C 178.092 178.092 176.503 1.589 RESID 31 (W): CA 59.618 59.618 57.656 1.962 RESID 31 (W): CB 29.628 29.628 29.144 0.484 RESID 31 (W): H 7.410 7.410 7.229 0.181 RESID 32 (Y): N 112.769 112.769 114.454 -1.685 RESID 32 (Y): HA 4.766 4.766 4.729 0.037 RESID 32 (Y): C 175.767 175.767 175.187 0.580 RESID 32 (Y): CA 58.632 58.632 57.485 1.147 RESID 32 (Y): CB 40.222 40.222 39.209 1.013 RESID 32 (Y): H 7.577 7.577 7.302 0.275 RESID 33 (N): N 120.521 120.521 120.136 0.385 RESID 33 (N): HA 5.048 5.048 5.161 -0.113 RESID 33 (N): C 174.851 174.851 174.873 -0.022 RESID 33 (N): CA 52.320 52.320 52.781 -0.461 RESID 33 (N): CB 39.213 39.213 40.010 -0.796 RESID 33 (N): H 8.364 8.364 7.964 0.400 RESID 34 (R): N 126.163 126.163 124.874 1.289 RESID 34 (R): HA 4.185 4.185 4.042 0.143 RESID 34 (R): C 178.509 178.509 176.867 1.642 RESID 34 (R): CA 58.504 58.504 59.034 -0.530 RESID 34 (R): CB 29.493 29.493 30.288 -0.795 RESID 34 (R): H 8.830 8.830 8.948 -0.118 RESID 35 (E): N 118.994 118.994 116.752 2.242 RESID 35 (E): HA 4.160 4.160 4.428 -0.268 RESID 35 (E): C 179.839 179.839 177.628 2.211 RESID 35 (E): CA 60.191 60.191 57.579 2.612 RESID 35 (E): CB 29.433 29.433 29.352 0.081 RESID 35 (E): H 8.380 8.380 8.597 -0.217 RESID 36 (R): N 119.197 119.197 120.849 -1.652 RESID 36 (R): HA 4.400 4.400 4.536 -0.136 RESID 36 (R): C 178.217 178.217 178.546 -0.329 RESID 36 (R): CA 57.394 57.394 56.311 1.083 RESID 36 (R): CB 29.535 29.535 29.923 -0.388 RESID 36 (R): H 7.686 7.686 7.696 -0.010 RESID 37 (S): N 114.607 114.607 115.239 -0.632 RESID 37 (S): HA 3.899 3.899 4.151 -0.252 RESID 37 (S): C 178.298 178.298 176.354 1.944 RESID 37 (S): CA 62.455 62.455 61.209 1.246 RESID 37 (S): CB 62.542 62.542 62.976 -0.434 RESID 37 (S): H 8.282 8.282 8.343 -0.061 RESID 38 (E): N 121.063 121.063 122.685 -1.622 RESID 38 (E): HA 3.756 3.756 4.280 -0.524 RESID 38 (E): C 177.182 177.182 178.688 -1.506 RESID 38 (E): CA 60.298 60.298 59.464 0.834 RESID 38 (E): CB 29.274 29.274 29.435 -0.161 RESID 38 (E): H 7.849 7.849 8.673 -0.824 RESID 39 (E): N 119.119 119.119 119.054 0.065 RESID 39 (E): HA 4.229 4.229 4.207 0.022 RESID 39 (E): C 179.781 179.781 178.950 0.831 RESID 39 (E): CA 60.172 60.172 58.804 1.368 RESID 39 (E): CB 30.059 30.059 28.914 1.145 RESID 39 (E): H 7.686 7.686 8.015 -0.329 RESID 40 (L): N 120.164 120.164 120.420 -0.256 RESID 40 (L): HA 3.692 3.692 3.613 0.079 RESID 40 (L): C 177.155 177.155 177.937 -0.782 RESID 40 (L): CA 58.264 58.264 58.333 -0.069 RESID 40 (L): CB 40.449 40.449 41.211 -0.762 RESID 40 (L): H 7.739 7.739 7.621 0.118 RESID 41 (F): N 118.207 118.207 116.910 1.297 RESID 41 (F): HA 3.805 3.805 4.094 -0.289 RESID 41 (F): C 176.387 176.387 177.661 -1.274 RESID 41 (F): CA 61.364 61.364 61.813 -0.449 RESID 41 (F): CB 38.069 38.069 38.118 -0.049 RESID 41 (F): H 7.825 7.825 7.151 0.674 RESID 42 (W): N 117.448 117.448 119.151 -1.703 RESID 42 (W): HA 4.124 4.124 4.128 -0.004 RESID 42 (W): C 179.071 179.071 178.537 0.534 RESID 42 (W): CA 60.079 60.079 61.256 -1.177 RESID 42 (W): CB 29.454 29.454 29.074 0.380 RESID 42 (W): H 8.266 8.266 8.841 -0.575 RESID 43 (E): N 120.573 120.573 119.311 1.262 RESID 43 (E): HA 4.159 4.159 4.005 0.154 RESID 43 (E): C 179.556 179.556 179.123 0.433 RESID 43 (E): CA 60.181 60.181 59.580 0.601 RESID 43 (E): CB 29.502 29.502 29.374 0.128 RESID 43 (E): H 7.918 7.918 7.777 0.141 RESID 44 (V): N 119.502 119.502 115.285 4.217 RESID 44 (V): HA 3.445 3.445 3.570 -0.125 RESID 44 (V): C 178.356 178.356 177.977 0.379 RESID 44 (V): CA 66.390 66.390 65.204 1.186 RESID 44 (V): CB 31.220 31.220 31.253 -0.033 RESID 44 (V): H 7.947 7.947 7.389 0.558 RESID 45 (M): N 117.691 117.691 119.169 -1.478 RESID 45 (M): HA 4.118 4.118 4.120 -0.002 RESID 45 (M): C 179.207 179.207 179.077 0.130 RESID 45 (M): CA 56.677 56.677 57.608 -0.931 RESID 45 (M): CB 31.094 31.094 31.013 0.081 RESID 45 (M): H 7.998 7.998 8.425 -0.427 RESID 46 (D): N 119.109 119.109 120.708 -1.599 RESID 46 (D): HA 4.541 4.541 4.365 0.176 RESID 46 (D): CA 56.942 56.942 57.425 -0.483 RESID 46 (D): CB 41.428 41.428 40.758 0.670 RESID 46 (D): H 7.773 7.773 8.377 -0.604 RESID 47 (E): N 118.018 118.018 117.378 0.640 RESID 47 (E): HA 4.168 4.168 4.197 -0.029 RESID 47 (E): C 177.957 177.957 177.530 0.427 RESID 47 (E): CA 57.977 57.977 58.222 -0.245 RESID 47 (E): CB 30.403 30.403 29.783 0.620 RESID 47 (E): H 7.608 7.608 7.864 -0.256 RESID 48 (V): N 115.277 115.277 108.577 6.700 RESID 48 (V): HA 4.105 4.105 4.516 -0.411 RESID 48 (V): CA 62.377 62.377 61.755 0.622 RESID 48 (V): CB 33.866 33.866 33.311 0.555 RESID 48 (V): H 7.508 7.508 7.581 -0.073 RESID 49 (H): N 121.222 121.222 122.192 -0.970 RESID 49 (H): HA 4.611 4.611 4.170 0.441 RESID 49 (H): CA 58.000 58.000 60.853 -2.853 RESID 49 (H): CB 29.529 29.529 30.109 -0.580 RESID 49 (H): H 8.099 8.099 7.997 0.102 RESID 50 (E): HA 4.222 4.222 4.363 -0.141 RESID 50 (E): CA 57.629 57.629 58.483 -0.854 RESID 50 (E): CB 30.423 30.423 29.424 0.999 RESID 51 (E): N 119.589 119.589 115.498 4.091 RESID 51 (E): HA 4.234 4.234 4.417 -0.183 RESID 51 (E): C 176.279 176.279 175.810 0.469 RESID 51 (E): CA 56.547 56.547 56.242 0.305 RESID 51 (E): CB 30.581 30.581 30.392 0.189 RESID 51 (E): H 8.121 8.121 7.897 0.224 RESID 52 (E): N 122.410 122.410 117.334 5.076 RESID 52 (E): HA 4.310 4.310 4.055 0.255 RESID 52 (E): C 176.127 176.127 177.560 -1.433 RESID 52 (E): CA 56.508 56.508 55.994 0.514 RESID 52 (E): CB 30.565 30.565 30.731 -0.166 RESID 52 (E): H 8.412 8.412 7.579 0.833 RESID 53 (E): N 121.407 121.407 121.147 0.260 RESID 53 (E): HA 4.294 4.294 3.867 0.427 RESID 53 (E): C 176.242 176.242 177.373 -1.131 RESID 53 (E): CA 56.607 56.607 59.130 -2.523 RESID 53 (E): CB 30.439 30.439 28.898 1.540 RESID 53 (E): H 8.361 8.361 8.109 0.252 RESID 54 (F): N 121.128 121.128 111.104 10.024 RESID 54 (F): HA 4.594 4.594 4.782 -0.188 RESID 54 (F): C 176.021 176.021 174.585 1.436 RESID 54 (F): CA 57.554 57.554 55.307 2.247 RESID 54 (F): CB 40.192 40.192 38.628 1.564 RESID 54 (F): H 8.147 8.147 6.910 1.237 RESID 55 (A): N 126.124 126.124 121.980 4.144 RESID 55 (A): HA 4.421 4.421 4.601 -0.180 RESID 55 (A): C 177.391 177.391 177.023 0.368 RESID 55 (A): CA 52.373 52.373 51.909 0.464 RESID 55 (A): CB 19.512 19.512 21.055 -1.543 RESID 55 (A): H 8.124 8.124 7.917 0.207 RESID 56 (V): N 119.019 119.019 121.322 -2.303 RESID 56 (V): HA 4.133 4.133 3.888 0.245 RESID 56 (V): C 176.128 176.128 175.087 1.041 RESID 56 (V): CA 62.306 62.306 63.287 -0.981 RESID 56 (V): CB 33.274 33.274 30.353 2.921 RESID 56 (V): H 7.958 7.958 7.660 0.298 RESID 57 (E): N 124.588 124.588 124.827 -0.239 RESID 57 (E): HA 4.495 4.495 4.525 -0.030 RESID 57 (E): C 176.082 176.082 175.830 0.252 RESID 57 (E): CA 56.056 56.056 56.202 -0.146 RESID 57 (E): CB 31.303 31.303 29.949 1.354 RESID 57 (E): H 8.413 8.413 8.132 0.281 RESID 58 (G): N 110.794 110.794 109.507 1.287 RESID 58 (G): C 170.660 170.660 172.137 -1.477 RESID 58 (G): CA 44.857 44.857 44.648 0.209 RESID 58 (G): H 8.040 8.040 7.834 0.206 RESID 59 (P): HA 4.431 4.431 4.477 -0.046 RESID 59 (P): CA 63.088 63.088 62.483 0.605 RESID 59 (P): CB 32.474 32.474 32.662 -0.188 RESID 60 (L): N 120.609 120.609 119.521 1.088 RESID 60 (L): C 176.392 176.392 174.914 1.478 RESID 60 (L): CA 53.924 53.924 54.368 -0.444 RESID 60 (L): CB 45.038 45.038 45.255 -0.217 RESID 60 (L): H 8.367 8.367 7.928 0.439 RESID 61 (W): N 124.050 124.050 124.370 -0.320 RESID 61 (W): HA 4.961 4.961 4.862 0.099 RESID 61 (W): CA 56.133 56.133 56.819 -0.686 RESID 61 (W): CB 30.866 30.866 33.212 -2.346 RESID 61 (W): H 9.101 9.101 8.256 0.845 RESID 62 (I): N 121.315 121.315 121.477 -0.162 RESID 62 (I): C 174.576 174.576 175.234 -0.658 RESID 62 (I): CA 60.556 60.556 59.506 1.050 RESID 62 (I): CB 40.639 40.639 40.682 -0.043 RESID 62 (I): H 7.863 7.863 8.388 -0.525 RESID 63 (Q): N 127.300 127.300 124.669 2.631 RESID 63 (Q): HA 4.534 4.534 4.939 -0.405 RESID 63 (Q): C 173.768 173.768 173.302 0.466 RESID 63 (Q): CA 54.409 54.409 54.638 -0.229 RESID 63 (Q): CB 30.309 30.309 32.649 -2.340 RESID 63 (Q): H 8.881 8.881 9.168 -0.287 RESID 64 (V): N 123.414 123.414 118.887 4.527 RESID 64 (V): HA 4.677 4.677 4.920 -0.243 RESID 64 (V): C 174.737 174.737 174.021 0.716 RESID 64 (V): CA 60.965 60.965 59.478 1.487 RESID 64 (V): CB 34.420 34.420 34.918 -0.498 RESID 64 (V): H 8.330 8.330 8.239 0.091 RESID 65 (Q): N 125.152 125.152 123.377 1.775 RESID 65 (Q): HA 4.751 4.751 4.637 0.114 RESID 65 (Q): C 174.043 174.043 174.125 -0.082 RESID 65 (Q): CA 54.421 54.421 53.878 0.543 RESID 65 (Q): CB 31.956 31.956 32.914 -0.959 RESID 65 (Q): H 8.938 8.938 8.575 0.363 RESID 66 (A): N 127.534 127.534 125.742 1.792 RESID 66 (A): HA 4.636 4.636 4.730 -0.094 RESID 66 (A): C 176.740 176.740 176.055 0.685 RESID 66 (A): CA 52.801 52.801 51.111 1.690 RESID 66 (A): CB 19.346 19.346 20.132 -0.786 RESID 66 (A): H 8.808 8.808 8.600 0.208 RESID 67 (L): N 124.609 124.609 123.794 0.815 RESID 67 (L): HA 4.785 4.785 4.817 -0.032 RESID 67 (L): C 177.190 177.190 177.802 -0.612 RESID 67 (L): CA 53.585 53.585 53.827 -0.242 RESID 67 (L): CB 43.846 43.846 44.479 -0.633 RESID 67 (L): H 8.541 8.541 8.750 -0.209 RESID 68 (D): N 120.713 120.713 119.848 0.865 RESID 68 (D): HA 4.430 4.430 4.471 -0.041 RESID 68 (D): C 177.319 177.319 177.027 0.292 RESID 68 (D): CA 58.090 58.090 56.663 1.427 RESID 68 (D): CB 40.915 40.915 41.079 -0.164 RESID 68 (D): H 8.539 8.539 8.641 -0.102 RESID 69 (K): HA 4.602 4.602 4.591 0.011 RESID 69 (K): C 176.282 176.282 174.417 1.865 RESID 69 (K): CA 55.817 55.817 55.015 0.802 RESID 69 (K): CB 33.563 33.563 32.812 0.751 RESID 70 (G): N 110.325 110.325 105.968 4.357 RESID 70 (G): C 169.572 169.572 171.408 -1.836 RESID 70 (G): CA 45.365 45.365 45.190 0.175 RESID 70 (G): H 6.977 6.977 6.842 0.135 RESID 71 (L): N 116.716 116.716 118.657 -1.941 RESID 71 (L): HA 5.016 5.016 5.079 -0.063 RESID 71 (L): C 174.299 174.299 175.029 -0.730 RESID 71 (L): CA 53.057 53.057 54.294 -1.237 RESID 71 (L): CB 45.892 45.892 47.120 -1.228 RESID 71 (L): H 8.032 8.032 8.552 -0.520 RESID 72 (E): N 120.507 120.507 121.769 -1.262 RESID 72 (E): HA 4.966 4.966 4.876 0.090 RESID 72 (E): C 174.588 174.588 175.415 -0.827 RESID 72 (E): CA 55.034 55.034 55.773 -0.738 RESID 72 (E): CB 33.392 33.392 31.400 1.992 RESID 72 (E): H 8.739 8.739 8.614 0.125 RESID 73 (I): N 127.226 127.226 125.738 1.488 RESID 73 (I): HA 4.526 4.526 4.395 0.131 RESID 73 (I): C 173.786 173.786 174.487 -0.701 RESID 73 (I): CA 60.428 60.428 59.638 0.790 RESID 73 (I): CB 39.105 39.105 38.728 0.377 RESID 73 (I): H 8.755 8.755 8.872 -0.117 RESID 74 (I): N 126.107 126.107 128.170 -2.063 RESID 74 (I): HA 4.666 4.666 4.449 0.217 RESID 74 (I): C 175.304 175.304 174.752 0.552 RESID 74 (I): CA 60.808 60.808 59.554 1.254 RESID 74 (I): CB 40.432 40.432 40.724 -0.292 RESID 74 (I): H 8.691 8.691 8.852 -0.161 RESID 75 (V): N 128.967 128.967 125.507 3.460 RESID 75 (V): HA 4.605 4.605 5.148 -0.543 RESID 75 (V): C 174.187 174.187 175.149 -0.962 RESID 75 (V): CA 61.420 61.420 60.494 0.926 RESID 75 (V): CB 33.645 33.645 33.349 0.296 RESID 75 (V): H 9.178 9.178 9.216 -0.038 RESID 76 (T): HA 5.743 5.743 4.915 0.828 RESID 76 (T): CA 59.957 59.957 59.242 0.715 RESID 76 (T): CB 71.833 71.833 71.307 0.526 RESID 77 (K): N 124.204 124.204 120.076 4.128 RESID 77 (K): HA 4.588 4.588 4.924 -0.336 RESID 77 (K): CA 55.751 55.751 54.626 1.125 RESID 77 (K): CB 33.947 33.947 35.762 -1.815 RESID 77 (K): H 8.688 8.688 8.213 0.475 RESID 78 (A): N 125.102 125.102 122.531 2.571 RESID 78 (A): HA 3.976 3.976 4.148 -0.172 RESID 78 (A): C 176.776 176.776 177.642 -0.866 RESID 78 (A): CA 52.431 52.431 52.243 0.188 RESID 78 (A): CB 19.542 19.542 18.947 0.595 RESID 78 (A): H 8.137 8.137 8.318 -0.181 RESID 79 (Q): HA 4.085 4.085 4.091 -0.006 RESID 79 (Q): CA 55.540 55.540 56.160 -0.619 RESID 79 (Q): CB 29.617 29.617 28.922 0.695 RESID 80 (L): HA 4.295 4.295 4.590 -0.295 RESID 80 (L): CA 55.034 55.034 53.499 1.535 RESID 80 (L): CB 42.320 42.320 44.003 -1.683 RESID 81 (S): N 116.580 116.580 120.699 -4.119 RESID 81 (S): HA 4.291 4.291 4.280 0.011 RESID 81 (S): C 174.770 174.770 176.000 -1.230 RESID 81 (S): CA 58.674 58.674 59.798 -1.124 RESID 81 (S): CB 63.931 63.931 63.113 0.818 RESID 81 (S): H 8.214 8.214 8.787 -0.573 RESID 82 (K): N 122.968 122.968 122.846 0.122 RESID 82 (K): HA 4.283 4.283 4.063 0.220 RESID 82 (K): C 176.222 176.222 178.098 -1.876 RESID 82 (K): CA 56.542 56.542 59.258 -2.716 RESID 82 (K): CB 32.941 32.941 32.401 0.540 RESID 82 (K): H 8.255 8.255 8.174 0.081 RESID 83 (D): N 120.305 120.305 117.633 2.672 RESID 83 (D): HA 4.546 4.546 4.680 -0.134 RESID 83 (D): C 176.527 176.527 175.668 0.859 RESID 83 (D): CA 54.864 54.864 54.858 0.006 RESID 83 (D): CB 41.156 41.156 40.013 1.143 RESID 83 (D): H 8.158 8.158 7.904 0.254 RESID 84 (L): N 121.499 121.499 118.503 2.996 RESID 84 (L): HA 4.183 4.183 4.463 -0.280 RESID 84 (L): C 177.585 177.585 177.163 0.422 RESID 84 (L): CA 56.042 56.042 55.803 0.239 RESID 84 (L): CB 42.379 42.379 43.443 -1.064 RESID 84 (L): H 7.955 7.955 7.580 0.375 RESID 85 (D): N 119.668 119.668 119.308 0.360 RESID 85 (D): HA 4.500 4.500 4.461 0.039 RESID 85 (D): C 176.445 176.445 177.012 -0.567 RESID 85 (D): CA 55.143 55.143 56.559 -1.416 RESID 85 (D): CB 41.116 41.116 41.732 -0.616 RESID 85 (D): H 8.207 8.207 8.424 -0.217 RESID 86 (K): N 119.760 119.760 119.559 0.201 RESID 86 (K): HA 4.253 4.253 4.335 -0.082 RESID 86 (K): C 176.336 176.336 175.572 0.764 RESID 86 (K): CA 56.519 56.519 56.335 0.184 RESID 86 (K): CB 33.072 33.072 32.676 0.396 RESID 86 (K): H 7.843 7.843 8.252 -0.409 RESID 87 (L): N 122.086 122.086 118.531 3.555 RESID 87 (L): HA 4.309 4.309 4.917 -0.608 RESID 87 (L): C 176.952 176.952 175.440 1.512 RESID 87 (L): CA 55.369 55.369 54.185 1.184 RESID 87 (L): CB 42.407 42.407 44.554 -2.147 RESID 87 (L): H 8.008 8.008 7.948 0.060 RESID 88 (V): N 122.409 122.409 116.742 5.667 RESID 88 (V): HA 4.374 4.374 4.803 -0.429 RESID 88 (V): C 174.225 174.225 173.581 0.644 RESID 88 (V): CA 59.992 59.992 59.785 0.207 RESID 88 (V): CB 32.946 32.946 33.823 -0.877 RESID 88 (V): H 7.919 7.919 8.619 -0.700 RESID 89 (P): HA 4.370 4.370 4.713 -0.343 RESID 89 (P): C 176.035 176.035 175.863 0.172 RESID 89 (P): CA 63.592 63.592 63.101 0.491 RESID 89 (P): CB 32.218 32.218 32.241 -0.023 N HA C CA CB H RESID 3 (I): -1.359 0.273 -1.948 -0.392 2.758 -0.006 RESID 4 (E): 0.459 -0.069 0.184 0.385 -0.667 0.195 RESID 5 (R): 2.032 -0.077 -0.543 0.575 -0.022 0.201 RESID 6 (I): 2.455 0.099 -0.049 -0.003 0.470 -0.331 RESID 7 (N): -3.041 -0.221 1.669 1.160 -1.083 0.484 RESID 8 (E): 4.586 -0.056 0.621 2.948 0.511 0.215 RESID 9 (H): -2.062 0.167 ----- -0.655 0.655 -0.169 RESID 10 (T): -3.012 1.035 -0.563 -1.502 1.744 -1.541 RESID 11 (V): 4.547 -0.205 -1.685 1.111 0.978 0.026 RESID 12 (K): 5.218 0.251 -1.538 -0.327 0.622 0.546 RESID 13 (F): 9.736 -0.158 -0.882 0.076 -0.166 0.150 RESID 14 (Y): -3.023 0.073 0.830 -0.339 0.231 -0.270 RESID 15 (M): -2.046 -0.301 0.053 0.286 1.424 -0.767 RESID 16 (S): -2.578 0.091 0.130 -0.559 0.924 0.289 RESID 17 (Y): -3.129 0.085 0.527 1.394 -0.750 -0.003 RESID 18 (G): 1.362 ----- -0.455 0.911 ----- -0.369 RESID 19 (D): 0.826 -0.186 0.567 0.207 -0.149 -0.063 RESID 20 (I): -1.891 -0.285 0.267 1.422 0.565 0.202 RESID 21 (E): -0.405 0.371 2.751 -0.341 0.132 -0.208 RESID 22 (D): 3.046 0.004 -0.119 0.878 -0.177 0.660 RESID 23 (R): -0.715 -0.022 -0.878 0.137 0.090 -0.356 RESID 24 (G): 0.379 ----- -0.461 0.113 ----- 0.173 RESID 25 (F): -1.790 -0.047 -0.675 -0.343 1.768 -0.720 RESID 26 (D): 3.542 -0.093 0.195 0.645 0.179 0.481 RESID 27 (R): 0.621 -0.193 -1.294 0.662 -0.596 0.303 RESID 28 (E): -0.547 -0.432 -0.342 0.141 0.170 -0.084 RESID 29 (E): -2.402 -0.124 -0.673 -0.146 1.482 -0.655 RESID 30 (I): -3.166 0.021 -1.674 -3.014 -0.869 -0.746 RESID 31 (W): 1.277 -0.138 1.589 1.962 0.484 0.181 RESID 32 (Y): -1.685 0.037 0.580 1.147 1.013 0.275 RESID 33 (N): 0.385 -0.113 -0.022 -0.461 -0.796 0.400 RESID 34 (R): 1.289 0.143 1.642 -0.530 -0.795 -0.118 RESID 35 (E): 2.242 -0.268 2.211 2.612 0.081 -0.217 RESID 36 (R): -1.652 -0.136 -0.329 1.083 -0.388 -0.010 RESID 37 (S): -0.632 -0.252 1.944 1.246 -0.434 -0.061 RESID 38 (E): -1.622 -0.524 -1.506 0.834 -0.161 -0.824 RESID 39 (E): 0.065 0.022 0.831 1.368 1.145 -0.329 RESID 40 (L): -0.256 0.079 -0.782 -0.069 -0.762 0.118 RESID 41 (F): 1.297 -0.289 -1.274 -0.449 -0.049 0.674 RESID 42 (W): -1.703 -0.004 0.534 -1.177 0.380 -0.575 RESID 43 (E): 1.262 0.154 0.433 0.601 0.128 0.141 RESID 44 (V): 4.217 -0.125 0.379 1.186 -0.033 0.558 RESID 45 (M): -1.478 -0.002 0.130 -0.931 0.081 -0.427 RESID 46 (D): -1.599 0.176 ----- -0.483 0.670 -0.604 RESID 47 (E): 0.640 -0.029 0.427 -0.245 0.620 -0.256 RESID 48 (V): 6.700 -0.411 ----- 0.622 0.555 -0.073 RESID 49 (H): -0.970 0.441 ----- -2.853 -0.580 0.102 RESID 50 (E): ----- -0.141 ----- -0.854 0.999 ----- RESID 51 (E): 4.091 -0.183 0.469 0.305 0.189 0.224 RESID 52 (E): 5.076 0.255 -1.433 0.514 -0.166 0.833 RESID 53 (E): 0.260 0.427 -1.131 -2.523 1.540 0.252 RESID 54 (F): 10.024 -0.188 1.436 2.247 1.564 1.237 RESID 55 (A): 4.144 -0.180 0.368 0.464 -1.543 0.207 RESID 56 (V): -2.303 0.245 1.041 -0.981 2.921 0.298 RESID 57 (E): -0.239 -0.030 0.252 -0.146 1.354 0.281 RESID 58 (G): 1.287 ----- -1.477 0.209 ----- 0.206 RESID 59 (P): ----- -0.046 ----- 0.605 -0.188 ----- RESID 60 (L): 1.088 ----- 1.478 -0.444 -0.217 0.439 RESID 61 (W): -0.320 0.099 ----- -0.686 -2.346 0.845 RESID 62 (I): -0.162 ----- -0.658 1.050 -0.043 -0.525 RESID 63 (Q): 2.631 -0.405 0.466 -0.229 -2.340 -0.287 RESID 64 (V): 4.527 -0.243 0.716 1.487 -0.498 0.091 RESID 65 (Q): 1.775 0.114 -0.082 0.543 -0.959 0.363 RESID 66 (A): 1.792 -0.094 0.685 1.690 -0.786 0.208 RESID 67 (L): 0.815 -0.032 -0.612 -0.242 -0.633 -0.209 RESID 68 (D): 0.865 -0.041 0.292 1.427 -0.164 -0.102 RESID 69 (K): ----- 0.011 1.865 0.802 0.751 ----- RESID 70 (G): 4.357 ----- -1.836 0.175 ----- 0.135 RESID 71 (L): -1.941 -0.063 -0.730 -1.237 -1.228 -0.520 RESID 72 (E): -1.262 0.090 -0.827 -0.738 1.992 0.125 RESID 73 (I): 1.488 0.131 -0.701 0.790 0.377 -0.117 RESID 74 (I): -2.063 0.217 0.552 1.254 -0.292 -0.161 RESID 75 (V): 3.460 -0.543 -0.962 0.926 0.296 -0.038 RESID 76 (T): ----- 0.828 ----- 0.715 0.526 ----- RESID 77 (K): 4.128 -0.336 ----- 1.125 -1.815 0.475 RESID 78 (A): 2.571 -0.172 -0.866 0.188 0.595 -0.181 RESID 79 (Q): ----- -0.006 ----- -0.619 0.695 ----- RESID 80 (L): ----- -0.295 ----- 1.535 -1.683 ----- RESID 81 (S): -4.119 0.011 -1.230 -1.124 0.818 -0.573 RESID 82 (K): 0.122 0.220 -1.876 -2.716 0.540 0.081 RESID 83 (D): 2.672 -0.134 0.859 0.006 1.143 0.254 RESID 84 (L): 2.996 -0.280 0.422 0.239 -1.064 0.375 RESID 85 (D): 0.360 0.039 -0.567 -1.416 -0.616 -0.217 RESID 86 (K): 0.201 -0.082 0.764 0.184 0.396 -0.409 RESID 87 (L): 3.555 -0.608 1.512 1.184 -2.147 0.060 RESID 88 (V): 5.667 -0.429 0.644 0.207 -0.877 -0.700 RESID 89 (P): ----- -0.343 0.172 0.491 -0.023 ----- DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 81 Average Difference: -0.875 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 89 Average Difference: 0.054 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 77 Average Difference: 0.012 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 88 Average Difference: -0.202 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 84 Average Difference: -0.120 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 81 Average Difference: 0.013 +/- 0.444 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.765 2.187 RESID 2 (E): HA 4.681 4.681 4.815 -0.134 RESID 2 (E): C 174.704 174.704 175.680 -0.976 RESID 2 (E): CA 55.866 55.866 55.147 0.719 RESID 2 (E): CB 32.406 32.406 29.959 2.447 RESID 2 (E): H 8.571 8.571 8.861 -0.290 RESID 3 (I): N 121.558 121.558 122.702 -1.144 RESID 3 (I): HA 4.712 4.712 4.351 0.361 RESID 3 (I): C 174.736 174.736 176.692 -1.956 RESID 3 (I): CA 60.277 60.277 60.572 -0.295 RESID 3 (I): CB 40.861 40.861 38.162 2.699 RESID 3 (I): H 8.565 8.565 8.327 0.238 RESID 4 (E): N 126.319 126.319 126.224 0.095 RESID 4 (E): HA 4.561 4.561 4.633 -0.072 RESID 4 (E): C 174.708 174.708 174.533 0.175 RESID 4 (E): CA 55.228 55.228 54.822 0.406 RESID 4 (E): CB 33.009 33.009 33.644 -0.635 RESID 4 (E): H 9.153 9.153 9.011 0.142 RESID 5 (R): N 127.727 127.727 125.723 2.004 RESID 5 (R): HA 4.560 4.560 4.641 -0.081 RESID 5 (R): C 175.807 175.807 176.275 -0.468 RESID 5 (R): CA 55.123 55.123 54.639 0.484 RESID 5 (R): CB 29.653 29.653 29.792 -0.139 RESID 5 (R): H 9.002 9.002 8.800 0.202 RESID 6 (I): N 129.149 129.149 126.815 2.334 RESID 6 (I): HA 3.904 3.904 3.826 0.078 RESID 6 (I): C 176.468 176.468 176.504 -0.036 RESID 6 (I): CA 62.971 62.971 62.982 -0.011 RESID 6 (I): CB 38.162 38.162 37.755 0.407 RESID 6 (I): H 8.030 8.030 8.370 -0.340 RESID 7 (N): N 112.808 112.808 115.827 -3.019 RESID 7 (N): HA 4.559 4.559 4.779 -0.220 RESID 7 (N): C 175.254 175.254 173.641 1.613 RESID 7 (N): CA 52.853 52.853 51.918 0.935 RESID 7 (N): CB 38.275 38.275 39.183 -0.908 RESID 7 (N): H 8.147 8.147 7.795 0.352 RESID 8 (E): N 121.087 121.087 117.118 3.969 RESID 8 (E): HA 4.050 4.050 4.158 -0.108 RESID 8 (E): C 176.486 176.486 175.918 0.568 RESID 8 (E): CA 59.802 59.802 56.819 2.983 RESID 8 (E): CB 29.451 29.451 28.944 0.507 RESID 8 (E): H 8.770 8.770 8.545 0.225 RESID 9 (H): N 113.719 113.719 114.859 -1.140 RESID 9 (H): HA 4.965 4.965 4.782 0.183 RESID 9 (H): CA 55.805 55.805 56.497 -0.692 RESID 9 (H): CB 32.984 32.984 32.651 0.333 RESID 9 (H): H 7.921 7.921 8.307 -0.386 RESID 10 (T): N 116.218 116.218 117.724 -1.506 RESID 10 (T): HA 5.736 5.736 5.175 0.561 RESID 10 (T): C 173.396 173.396 173.374 0.022 RESID 10 (T): CA 62.820 62.820 62.222 0.598 RESID 10 (T): CB 71.465 71.465 70.385 1.080 RESID 10 (T): H 7.349 7.349 8.827 -1.478 RESID 11 (V): N 124.880 124.880 121.375 3.505 RESID 11 (V): HA 4.857 4.857 5.026 -0.169 RESID 11 (V): C 172.156 172.156 173.828 -1.672 RESID 11 (V): CA 59.876 59.876 58.989 0.887 RESID 11 (V): CB 35.986 35.986 35.178 0.807 RESID 11 (V): H 9.043 9.043 9.209 -0.166 RESID 12 (K): N 124.164 124.164 119.018 5.146 RESID 12 (K): HA 5.584 5.584 5.471 0.113 RESID 12 (K): C 173.380 173.380 174.984 -1.604 RESID 12 (K): CA 54.205 54.205 54.686 -0.481 RESID 12 (K): CB 37.457 37.457 36.892 0.565 RESID 12 (K): H 8.884 8.884 8.290 0.594 RESID 13 (F): N 124.228 124.228 113.674 10.554 RESID 13 (F): HA 5.328 5.328 5.549 -0.221 RESID 13 (F): C 172.237 172.237 173.021 -0.784 RESID 13 (F): CA 55.986 55.986 55.801 0.185 RESID 13 (F): CB 41.916 41.916 42.091 -0.175 RESID 13 (F): H 8.989 8.989 8.886 0.103 RESID 14 (Y): N 121.263 121.263 120.822 0.441 RESID 14 (Y): HA 5.387 5.387 5.487 -0.100 RESID 14 (Y): C 174.713 174.713 173.615 1.098 RESID 14 (Y): CA 55.953 55.953 55.844 0.109 RESID 14 (Y): CB 41.508 41.508 42.542 -1.034 RESID 14 (Y): H 8.670 8.670 8.641 0.029 RESID 15 (M): N 124.869 124.869 126.344 -1.475 RESID 15 (M): HA 4.417 4.417 4.703 -0.286 RESID 15 (M): C 173.614 173.614 173.640 -0.026 RESID 15 (M): CA 54.305 54.305 54.273 0.032 RESID 15 (M): CB 37.439 37.439 36.078 1.361 RESID 15 (M): H 7.927 7.927 8.583 -0.656 RESID 16 (S): N 120.626 120.626 123.160 -2.534 RESID 16 (S): HA 4.396 4.396 4.334 0.062 RESID 16 (S): C 175.508 175.508 175.538 -0.030 RESID 16 (S): CA 57.637 57.637 58.350 -0.713 RESID 16 (S): CB 65.033 65.033 64.053 0.980 RESID 16 (S): H 9.061 9.061 8.711 0.350 RESID 17 (Y): N 119.917 119.917 122.724 -2.807 RESID 17 (Y): HA 4.360 4.360 4.207 0.153 RESID 17 (Y): C 178.684 178.684 178.162 0.522 RESID 17 (Y): CA 61.956 61.956 60.209 1.747 RESID 17 (Y): CB 36.989 36.989 37.610 -0.621 RESID 17 (Y): H 8.411 8.411 8.550 -0.139 RESID 18 (G): N 107.011 107.011 105.755 1.256 RESID 18 (G): C 175.454 175.454 175.988 -0.534 RESID 18 (G): CA 47.446 47.446 46.534 0.912 RESID 18 (G): H 8.534 8.534 8.881 -0.347 RESID 19 (D): N 122.947 122.947 122.121 0.826 RESID 19 (D): HA 4.392 4.392 4.528 -0.136 RESID 19 (D): C 179.020 179.020 178.540 0.480 RESID 19 (D): CA 57.443 57.443 57.265 0.178 RESID 19 (D): CB 40.914 40.914 40.966 -0.052 RESID 19 (D): H 7.788 7.788 7.855 -0.067 RESID 20 (I): N 119.114 119.114 120.872 -1.758 RESID 20 (I): HA 3.528 3.528 3.748 -0.220 RESID 20 (I): C 177.939 177.939 177.662 0.277 RESID 20 (I): CA 66.310 66.310 64.853 1.457 RESID 20 (I): CB 38.886 38.886 38.263 0.623 RESID 20 (I): H 7.762 7.762 7.467 0.295 RESID 21 (E): N 119.999 119.999 120.334 -0.335 RESID 21 (E): HA 4.582 4.582 4.188 0.394 RESID 21 (E): C 181.888 181.888 179.142 2.746 RESID 21 (E): CA 59.207 59.207 59.595 -0.388 RESID 21 (E): CB 29.414 29.414 29.272 0.142 RESID 21 (E): H 8.113 8.113 8.462 -0.349 RESID 22 (D): N 122.667 122.667 119.528 3.139 RESID 22 (D): HA 4.474 4.474 4.471 0.003 RESID 22 (D): C 178.184 178.184 178.335 -0.151 RESID 22 (D): CA 57.335 57.335 56.451 0.884 RESID 22 (D): CB 40.867 40.867 41.025 -0.158 RESID 22 (D): H 8.699 8.699 8.084 0.615 RESID 23 (R): N 116.862 116.862 117.502 -0.640 RESID 23 (R): HA 4.344 4.344 4.402 -0.058 RESID 23 (R): C 176.101 176.101 177.090 -0.989 RESID 23 (R): CA 56.652 56.652 56.518 0.134 RESID 23 (R): CB 30.797 30.797 30.709 0.088 RESID 23 (R): H 7.380 7.380 7.731 -0.351 RESID 24 (G): N 106.318 106.318 106.044 0.274 RESID 24 (G): C 174.117 174.117 174.710 -0.593 RESID 24 (G): CA 45.493 45.493 45.460 0.033 RESID 24 (G): H 8.004 8.004 7.886 0.118 RESID 25 (F): N 118.274 118.274 120.279 -2.005 RESID 25 (F): HA 4.622 4.622 4.650 -0.028 RESID 25 (F): C 174.127 174.127 174.896 -0.769 RESID 25 (F): CA 56.930 56.930 57.436 -0.506 RESID 25 (F): CB 41.871 41.871 40.102 1.769 RESID 25 (F): H 7.550 7.550 8.338 -0.788 RESID 26 (D): N 121.320 121.320 117.744 3.576 RESID 26 (D): HA 4.894 4.894 4.929 -0.035 RESID 26 (D): C 177.370 177.370 177.250 0.120 RESID 26 (D): CA 53.107 53.107 52.499 0.608 RESID 26 (D): CB 44.066 44.066 43.747 0.319 RESID 26 (D): H 8.891 8.891 8.408 0.483 RESID 27 (R): N 124.100 124.100 124.370 -0.270 RESID 27 (R): HA 3.842 3.842 3.775 0.067 RESID 27 (R): C 176.201 176.201 177.825 -1.624 RESID 27 (R): CA 59.857 59.857 59.041 0.815 RESID 27 (R): CB 29.675 29.675 29.970 -0.295 RESID 27 (R): H 9.033 9.033 8.693 0.340 RESID 28 (E): N 118.451 118.451 118.996 -0.545 RESID 28 (E): HA 4.037 4.037 4.232 -0.195 RESID 28 (E): C 178.889 178.889 178.841 0.048 RESID 28 (E): CA 59.255 59.255 59.331 -0.076 RESID 28 (E): CB 29.450 29.450 29.715 -0.265 RESID 28 (E): H 8.362 8.362 8.403 -0.041 RESID 29 (E): N 118.302 118.302 119.909 -1.607 RESID 29 (E): HA 4.085 4.085 4.184 -0.099 RESID 29 (E): C 178.137 178.137 179.092 -0.955 RESID 29 (E): CA 58.960 58.960 59.247 -0.287 RESID 29 (E): CB 30.452 30.452 29.206 1.246 RESID 29 (E): H 7.821 7.821 7.878 -0.057 RESID 30 (I): N 115.456 115.456 118.544 -3.088 RESID 30 (I): HA 3.627 3.627 3.838 -0.211 RESID 30 (I): C 176.229 176.229 178.154 -1.925 RESID 30 (I): CA 62.063 62.063 65.841 -3.777 RESID 30 (I): CB 35.940 35.940 36.963 -1.023 RESID 30 (I): H 7.363 7.363 8.413 -1.050 RESID 31 (W): N 116.714 116.714 118.625 -1.911 RESID 31 (W): HA 4.150 4.150 4.216 -0.066 RESID 31 (W): C 178.092 178.092 177.291 0.801 RESID 31 (W): CA 59.618 59.618 58.484 1.134 RESID 31 (W): CB 29.628 29.628 29.162 0.466 RESID 31 (W): H 7.410 7.410 7.246 0.164 RESID 32 (Y): N 112.769 112.769 113.065 -0.296 RESID 32 (Y): HA 4.766 4.766 4.743 0.023 RESID 32 (Y): C 175.767 175.767 175.403 0.364 RESID 32 (Y): CA 58.632 58.632 57.693 0.939 RESID 32 (Y): CB 40.222 40.222 39.186 1.036 RESID 32 (Y): H 7.577 7.577 7.336 0.241 RESID 33 (N): N 120.521 120.521 119.790 0.731 RESID 33 (N): HA 5.048 5.048 5.108 -0.060 RESID 33 (N): C 174.851 174.851 174.719 0.132 RESID 33 (N): CA 52.320 52.320 53.044 -0.724 RESID 33 (N): CB 39.213 39.213 39.421 -0.208 RESID 33 (N): H 8.364 8.364 8.142 0.222 RESID 34 (R): N 126.163 126.163 125.374 0.789 RESID 34 (R): HA 4.185 4.185 3.940 0.245 RESID 34 (R): C 178.509 178.509 177.849 0.660 RESID 34 (R): CA 58.504 58.504 60.323 -1.819 RESID 34 (R): CB 29.493 29.493 30.375 -0.882 RESID 34 (R): H 8.830 8.830 8.986 -0.156 RESID 35 (E): N 118.994 118.994 116.447 2.547 RESID 35 (E): HA 4.160 4.160 4.259 -0.099 RESID 35 (E): C 179.839 179.839 178.617 1.222 RESID 35 (E): CA 60.191 60.191 59.066 1.125 RESID 35 (E): CB 29.433 29.433 28.766 0.667 RESID 35 (E): H 8.380 8.380 8.846 -0.466 RESID 36 (R): N 119.197 119.197 119.657 -0.460 RESID 36 (R): HA 4.400 4.400 4.564 -0.164 RESID 36 (R): C 178.217 178.217 178.792 -0.575 RESID 36 (R): CA 57.394 57.394 56.728 0.666 RESID 36 (R): CB 29.535 29.535 29.748 -0.214 RESID 36 (R): H 7.686 7.686 8.094 -0.408 RESID 37 (S): N 114.607 114.607 116.715 -2.108 RESID 37 (S): HA 3.899 3.899 4.261 -0.362 RESID 37 (S): C 178.298 178.298 176.378 1.920 RESID 37 (S): CA 62.455 62.455 62.115 0.340 RESID 37 (S): CB 62.542 62.542 62.905 -0.363 RESID 37 (S): H 8.282 8.282 8.372 -0.090 RESID 38 (E): N 121.063 121.063 122.186 -1.123 RESID 38 (E): HA 3.756 3.756 4.180 -0.424 RESID 38 (E): C 177.182 177.182 178.912 -1.730 RESID 38 (E): CA 60.298 60.298 59.776 0.522 RESID 38 (E): CB 29.274 29.274 29.631 -0.357 RESID 38 (E): H 7.849 7.849 7.938 -0.089 RESID 39 (E): N 119.119 119.119 119.099 0.020 RESID 39 (E): HA 4.229 4.229 4.221 0.008 RESID 39 (E): C 179.781 179.781 179.123 0.658 RESID 39 (E): CA 60.172 60.172 58.995 1.177 RESID 39 (E): CB 30.059 30.059 28.991 1.068 RESID 39 (E): H 7.686 7.686 7.879 -0.193 RESID 40 (L): N 120.164 120.164 120.276 -0.112 RESID 40 (L): HA 3.692 3.692 3.861 -0.169 RESID 40 (L): C 177.155 177.155 177.993 -0.838 RESID 40 (L): CA 58.264 58.264 58.294 -0.030 RESID 40 (L): CB 40.449 40.449 41.030 -0.581 RESID 40 (L): H 7.739 7.739 7.826 -0.087 RESID 41 (F): N 118.207 118.207 117.425 0.782 RESID 41 (F): HA 3.805 3.805 4.163 -0.358 RESID 41 (F): C 176.387 176.387 177.841 -1.454 RESID 41 (F): CA 61.364 61.364 62.014 -0.650 RESID 41 (F): CB 38.069 38.069 38.030 0.039 RESID 41 (F): H 7.825 7.825 7.394 0.431 RESID 42 (W): N 117.448 117.448 118.257 -0.809 RESID 42 (W): HA 4.124 4.124 4.256 -0.132 RESID 42 (W): C 179.071 179.071 178.557 0.514 RESID 42 (W): CA 60.079 60.079 60.949 -0.870 RESID 42 (W): CB 29.454 29.454 29.369 0.085 RESID 42 (W): H 8.266 8.266 8.840 -0.574 RESID 43 (E): N 120.573 120.573 119.914 0.659 RESID 43 (E): HA 4.159 4.159 4.059 0.100 RESID 43 (E): C 179.556 179.556 178.623 0.933 RESID 43 (E): CA 60.181 60.181 59.565 0.616 RESID 43 (E): CB 29.502 29.502 29.492 0.010 RESID 43 (E): H 7.918 7.918 7.778 0.140 RESID 44 (V): N 119.502 119.502 117.422 2.080 RESID 44 (V): HA 3.445 3.445 3.544 -0.099 RESID 44 (V): C 178.356 178.356 177.896 0.460 RESID 44 (V): CA 66.390 66.390 65.891 0.499 RESID 44 (V): CB 31.220 31.220 30.990 0.230 RESID 44 (V): H 7.947 7.947 7.625 0.322 RESID 45 (M): N 117.691 117.691 118.331 -0.640 RESID 45 (M): HA 4.118 4.118 4.113 0.005 RESID 45 (M): C 179.207 179.207 179.177 0.030 RESID 45 (M): CA 56.677 56.677 58.156 -1.479 RESID 45 (M): CB 31.094 31.094 31.161 -0.067 RESID 45 (M): H 7.998 7.998 8.141 -0.143 RESID 46 (D): N 119.109 119.109 120.940 -1.831 RESID 46 (D): HA 4.541 4.541 4.489 0.052 RESID 46 (D): CA 56.942 56.942 57.459 -0.517 RESID 46 (D): CB 41.428 41.428 40.806 0.622 RESID 46 (D): H 7.773 7.773 8.317 -0.544 RESID 47 (E): N 118.018 118.018 119.695 -1.677 RESID 47 (E): HA 4.168 4.168 4.174 -0.006 RESID 47 (E): C 177.957 177.957 177.258 0.699 RESID 47 (E): CA 57.977 57.977 58.451 -0.474 RESID 47 (E): CB 30.403 30.403 29.308 1.095 RESID 47 (E): H 7.608 7.608 8.272 -0.664 RESID 48 (V): N 115.277 115.277 117.442 -2.165 RESID 48 (V): HA 4.105 4.105 4.141 -0.036 RESID 48 (V): CA 62.377 62.377 63.006 -0.629 RESID 48 (V): CB 33.866 33.866 32.400 1.466 RESID 48 (V): H 7.508 7.508 7.470 0.038 RESID 49 (H): N 121.222 121.222 122.139 -0.917 RESID 49 (H): HA 4.611 4.611 4.196 0.415 RESID 49 (H): CA 58.000 58.000 60.885 -2.885 RESID 49 (H): CB 29.529 29.529 30.194 -0.665 RESID 49 (H): H 8.099 8.099 8.053 0.046 RESID 50 (E): HA 4.222 4.222 4.301 -0.079 RESID 50 (E): CA 57.629 57.629 58.555 -0.926 RESID 50 (E): CB 30.423 30.423 29.386 1.038 RESID 51 (E): N 119.589 119.589 118.225 1.364 RESID 51 (E): HA 4.234 4.234 4.412 -0.178 RESID 51 (E): C 176.279 176.279 178.410 -2.131 RESID 51 (E): CA 56.547 56.547 57.494 -0.947 RESID 51 (E): CB 30.581 30.581 30.868 -0.287 RESID 51 (E): H 8.121 8.121 8.345 -0.224 RESID 52 (E): N 122.410 122.410 121.195 1.215 RESID 52 (E): HA 4.310 4.310 4.068 0.242 RESID 52 (E): C 176.127 176.127 178.736 -2.609 RESID 52 (E): CA 56.508 56.508 59.297 -2.789 RESID 52 (E): CB 30.565 30.565 29.586 0.979 RESID 52 (E): H 8.412 8.412 8.491 -0.079 RESID 53 (E): N 121.407 121.407 118.782 2.625 RESID 53 (E): HA 4.294 4.294 3.986 0.308 RESID 53 (E): C 176.242 176.242 178.002 -1.760 RESID 53 (E): CA 56.607 56.607 58.625 -2.018 RESID 53 (E): CB 30.439 30.439 28.679 1.760 RESID 53 (E): H 8.361 8.361 8.084 0.277 RESID 54 (F): N 121.128 121.128 119.662 1.466 RESID 54 (F): HA 4.594 4.594 4.458 0.136 RESID 54 (F): C 176.021 176.021 175.479 0.542 RESID 54 (F): CA 57.554 57.554 58.472 -0.918 RESID 54 (F): CB 40.192 40.192 40.216 -0.024 RESID 54 (F): H 8.147 8.147 7.879 0.268 RESID 55 (A): N 126.124 126.124 120.047 6.077 RESID 55 (A): HA 4.421 4.421 4.533 -0.112 RESID 55 (A): C 177.391 177.391 176.192 1.199 RESID 55 (A): CA 52.373 52.373 51.971 0.402 RESID 55 (A): CB 19.512 19.512 20.925 -1.413 RESID 55 (A): H 8.124 8.124 8.087 0.037 RESID 56 (V): N 119.019 119.019 120.883 -1.864 RESID 56 (V): HA 4.133 4.133 4.083 0.050 RESID 56 (V): C 176.128 176.128 174.527 1.601 RESID 56 (V): CA 62.306 62.306 62.431 -0.125 RESID 56 (V): CB 33.274 33.274 30.377 2.897 RESID 56 (V): H 7.958 7.958 7.893 0.065 RESID 57 (E): N 124.588 124.588 123.155 1.433 RESID 57 (E): HA 4.495 4.495 4.466 0.029 RESID 57 (E): C 176.082 176.082 175.753 0.329 RESID 57 (E): CA 56.056 56.056 55.931 0.125 RESID 57 (E): CB 31.303 31.303 29.910 1.393 RESID 57 (E): H 8.413 8.413 8.207 0.206 RESID 58 (G): N 110.794 110.794 109.217 1.577 RESID 58 (G): C 170.660 170.660 171.995 -1.335 RESID 58 (G): CA 44.857 44.857 44.921 -0.064 RESID 58 (G): H 8.040 8.040 7.935 0.105 RESID 59 (P): HA 4.431 4.431 4.498 -0.067 RESID 59 (P): CA 63.088 63.088 62.376 0.713 RESID 59 (P): CB 32.474 32.474 32.776 -0.302 RESID 60 (L): N 120.609 120.609 119.312 1.297 RESID 60 (L): C 176.392 176.392 175.071 1.321 RESID 60 (L): CA 53.924 53.924 54.293 -0.369 RESID 60 (L): CB 45.038 45.038 45.520 -0.482 RESID 60 (L): H 8.367 8.367 7.973 0.394 RESID 61 (W): N 124.050 124.050 124.776 -0.726 RESID 61 (W): HA 4.961 4.961 4.887 0.074 RESID 61 (W): CA 56.133 56.133 56.774 -0.641 RESID 61 (W): CB 30.866 30.866 33.263 -2.397 RESID 61 (W): H 9.101 9.101 8.304 0.797 RESID 62 (I): N 121.315 121.315 121.003 0.312 RESID 62 (I): C 174.576 174.576 174.762 -0.186 RESID 62 (I): CA 60.556 60.556 59.425 1.131 RESID 62 (I): CB 40.639 40.639 41.209 -0.570 RESID 62 (I): H 7.863 7.863 8.529 -0.666 RESID 63 (Q): N 127.300 127.300 125.073 2.227 RESID 63 (Q): HA 4.534 4.534 4.870 -0.336 RESID 63 (Q): C 173.768 173.768 173.506 0.262 RESID 63 (Q): CA 54.409 54.409 55.148 -0.739 RESID 63 (Q): CB 30.309 30.309 33.358 -3.049 RESID 63 (Q): H 8.881 8.881 9.097 -0.216 RESID 64 (V): N 123.414 123.414 121.443 1.971 RESID 64 (V): HA 4.677 4.677 4.925 -0.248 RESID 64 (V): C 174.737 174.737 174.221 0.516 RESID 64 (V): CA 60.965 60.965 60.614 0.352 RESID 64 (V): CB 34.420 34.420 35.900 -1.480 RESID 64 (V): H 8.330 8.330 8.522 -0.192 RESID 65 (Q): N 125.152 125.152 123.900 1.252 RESID 65 (Q): HA 4.751 4.751 4.755 -0.004 RESID 65 (Q): C 174.043 174.043 174.234 -0.191 RESID 65 (Q): CA 54.421 54.421 54.328 0.093 RESID 65 (Q): CB 31.956 31.956 33.292 -1.336 RESID 65 (Q): H 8.938 8.938 8.893 0.045 RESID 66 (A): N 127.534 127.534 124.747 2.787 RESID 66 (A): HA 4.636 4.636 4.873 -0.237 RESID 66 (A): C 176.740 176.740 176.278 0.462 RESID 66 (A): CA 52.801 52.801 51.246 1.555 RESID 66 (A): CB 19.346 19.346 20.188 -0.842 RESID 66 (A): H 8.808 8.808 8.609 0.199 RESID 67 (L): N 124.609 124.609 123.160 1.449 RESID 67 (L): HA 4.785 4.785 4.784 0.001 RESID 67 (L): C 177.190 177.190 178.199 -1.009 RESID 67 (L): CA 53.585 53.585 53.765 -0.180 RESID 67 (L): CB 43.846 43.846 44.644 -0.798 RESID 67 (L): H 8.541 8.541 8.862 -0.321 RESID 68 (D): N 120.713 120.713 119.882 0.831 RESID 68 (D): HA 4.430 4.430 4.472 -0.042 RESID 68 (D): C 177.319 177.319 176.214 1.105 RESID 68 (D): CA 58.090 58.090 56.501 1.589 RESID 68 (D): CB 40.915 40.915 41.232 -0.317 RESID 68 (D): H 8.539 8.539 8.775 -0.236 RESID 69 (K): HA 4.602 4.602 4.107 0.495 RESID 69 (K): C 176.282 176.282 174.277 2.005 RESID 69 (K): CA 55.817 55.817 54.758 1.059 RESID 69 (K): CB 33.563 33.563 32.359 1.204 RESID 70 (G): N 110.325 110.325 106.150 4.175 RESID 70 (G): C 169.572 169.572 171.376 -1.804 RESID 70 (G): CA 45.365 45.365 45.538 -0.173 RESID 70 (G): H 6.977 6.977 7.158 -0.181 RESID 71 (L): N 116.716 116.716 119.333 -2.617 RESID 71 (L): HA 5.016 5.016 5.112 -0.096 RESID 71 (L): C 174.299 174.299 175.247 -0.948 RESID 71 (L): CA 53.057 53.057 54.086 -1.029 RESID 71 (L): CB 45.892 45.892 46.447 -0.555 RESID 71 (L): H 8.032 8.032 8.468 -0.436 RESID 72 (E): N 120.507 120.507 122.390 -1.883 RESID 72 (E): HA 4.966 4.966 5.084 -0.118 RESID 72 (E): C 174.588 174.588 175.373 -0.785 RESID 72 (E): CA 55.034 55.034 55.857 -0.823 RESID 72 (E): CB 33.392 33.392 31.846 1.546 RESID 72 (E): H 8.739 8.739 8.260 0.479 RESID 73 (I): N 127.226 127.226 122.060 5.166 RESID 73 (I): HA 4.526 4.526 4.455 0.071 RESID 73 (I): C 173.786 173.786 173.985 -0.199 RESID 73 (I): CA 60.428 60.428 60.090 0.338 RESID 73 (I): CB 39.105 39.105 40.155 -1.050 RESID 73 (I): H 8.755 8.755 8.776 -0.021 RESID 74 (I): N 126.107 126.107 127.840 -1.733 RESID 74 (I): HA 4.666 4.666 4.723 -0.057 RESID 74 (I): C 175.304 175.304 174.892 0.412 RESID 74 (I): CA 60.808 60.808 59.375 1.433 RESID 74 (I): CB 40.432 40.432 40.297 0.135 RESID 74 (I): H 8.691 8.691 9.043 -0.352 RESID 75 (V): N 128.967 128.967 125.255 3.712 RESID 75 (V): HA 4.605 4.605 5.170 -0.565 RESID 75 (V): C 174.187 174.187 174.990 -0.803 RESID 75 (V): CA 61.420 61.420 60.477 0.943 RESID 75 (V): CB 33.645 33.645 35.010 -1.365 RESID 75 (V): H 9.178 9.178 9.302 -0.124 RESID 76 (T): HA 5.743 5.743 5.210 0.533 RESID 76 (T): CA 59.957 59.957 59.218 0.739 RESID 76 (T): CB 71.833 71.833 72.387 -0.554 RESID 77 (K): N 124.204 124.204 120.435 3.769 RESID 77 (K): HA 4.588 4.588 4.808 -0.220 RESID 77 (K): CA 55.751 55.751 54.708 1.043 RESID 77 (K): CB 33.947 33.947 35.925 -1.978 RESID 77 (K): H 8.688 8.688 8.603 0.085 RESID 78 (A): N 125.102 125.102 123.967 1.135 RESID 78 (A): HA 3.976 3.976 3.991 -0.015 RESID 78 (A): C 176.776 176.776 176.322 0.454 RESID 78 (A): CA 52.431 52.431 53.148 -0.717 RESID 78 (A): CB 19.542 19.542 18.844 0.698 RESID 78 (A): H 8.137 8.137 8.447 -0.310 RESID 79 (Q): HA 4.085 4.085 4.261 -0.176 RESID 79 (Q): CA 55.540 55.540 54.765 0.775 RESID 79 (Q): CB 29.617 29.617 30.121 -0.504 RESID 80 (L): HA 4.295 4.295 4.552 -0.257 RESID 80 (L): CA 55.034 55.034 55.511 -0.477 RESID 80 (L): CB 42.320 42.320 42.323 -0.003 RESID 81 (S): N 116.580 116.580 118.664 -2.084 RESID 81 (S): HA 4.291 4.291 4.400 -0.109 RESID 81 (S): C 174.770 174.770 174.384 0.386 RESID 81 (S): CA 58.674 58.674 58.746 -0.072 RESID 81 (S): CB 63.931 63.931 61.850 2.080 RESID 81 (S): H 8.214 8.214 8.496 -0.282 RESID 82 (K): N 122.968 122.968 120.561 2.407 RESID 82 (K): HA 4.283 4.283 4.158 0.125 RESID 82 (K): C 176.222 176.222 177.244 -1.022 RESID 82 (K): CA 56.542 56.542 57.598 -1.056 RESID 82 (K): CB 32.941 32.941 32.759 0.182 RESID 82 (K): H 8.255 8.255 7.800 0.455 RESID 83 (D): N 120.305 120.305 119.140 1.165 RESID 83 (D): HA 4.546 4.546 4.592 -0.046 RESID 83 (D): C 176.527 176.527 175.524 1.003 RESID 83 (D): CA 54.864 54.864 54.720 0.144 RESID 83 (D): CB 41.156 41.156 40.795 0.361 RESID 83 (D): H 8.158 8.158 8.152 0.006 RESID 84 (L): N 121.499 121.499 126.358 -4.859 RESID 84 (L): HA 4.183 4.183 4.493 -0.310 RESID 84 (L): C 177.585 177.585 176.613 0.972 RESID 84 (L): CA 56.042 56.042 56.405 -0.363 RESID 84 (L): CB 42.379 42.379 43.202 -0.823 RESID 84 (L): H 7.955 7.955 8.216 -0.261 RESID 85 (D): N 119.668 119.668 119.728 -0.060 RESID 85 (D): HA 4.500 4.500 4.507 -0.007 RESID 85 (D): C 176.445 176.445 176.903 -0.458 RESID 85 (D): CA 55.143 55.143 55.356 -0.213 RESID 85 (D): CB 41.116 41.116 41.294 -0.178 RESID 85 (D): H 8.207 8.207 8.433 -0.226 RESID 86 (K): N 119.760 119.760 120.235 -0.475 RESID 86 (K): HA 4.253 4.253 4.291 -0.038 RESID 86 (K): C 176.336 176.336 176.728 -0.392 RESID 86 (K): CA 56.519 56.519 56.006 0.513 RESID 86 (K): CB 33.072 33.072 32.893 0.179 RESID 86 (K): H 7.843 7.843 8.302 -0.459 RESID 87 (L): N 122.086 122.086 122.491 -0.405 RESID 87 (L): HA 4.309 4.309 4.319 -0.010 RESID 87 (L): C 176.952 176.952 177.344 -0.392 RESID 87 (L): CA 55.369 55.369 55.139 0.230 RESID 87 (L): CB 42.407 42.407 41.821 0.586 RESID 87 (L): H 8.008 8.008 8.306 -0.298 RESID 88 (V): N 122.409 122.409 119.414 2.995 RESID 88 (V): HA 4.374 4.374 4.645 -0.271 RESID 88 (V): C 174.225 174.225 174.182 0.043 RESID 88 (V): CA 59.992 59.992 58.850 1.142 RESID 88 (V): CB 32.946 32.946 30.559 2.387 RESID 88 (V): H 7.919 7.919 8.213 -0.294 RESID 89 (P): HA 4.370 4.370 4.517 -0.147 RESID 89 (P): C 176.035 176.035 176.191 -0.156 RESID 89 (P): CA 63.592 63.592 63.119 0.473 RESID 89 (P): CB 32.218 32.218 32.135 0.083 N HA C CA CB H RESID 3 (I): -1.144 0.361 -1.956 -0.295 2.699 0.238 RESID 4 (E): 0.095 -0.072 0.175 0.406 -0.635 0.142 RESID 5 (R): 2.004 -0.081 -0.468 0.484 -0.139 0.202 RESID 6 (I): 2.334 0.078 -0.036 -0.011 0.407 -0.340 RESID 7 (N): -3.019 -0.220 1.613 0.935 -0.908 0.352 RESID 8 (E): 3.969 -0.108 0.568 2.983 0.507 0.225 RESID 9 (H): -1.140 0.183 ----- -0.692 0.333 -0.386 RESID 10 (T): -1.506 0.561 0.022 0.598 1.080 -1.478 RESID 11 (V): 3.505 -0.169 -1.672 0.887 0.807 -0.166 RESID 12 (K): 5.146 0.113 -1.604 -0.481 0.565 0.594 RESID 13 (F): 10.554 -0.221 -0.784 0.185 -0.175 0.103 RESID 14 (Y): 0.441 -0.100 1.098 0.109 -1.034 0.029 RESID 15 (M): -1.475 -0.286 -0.026 0.032 1.361 -0.656 RESID 16 (S): -2.534 0.062 -0.030 -0.713 0.980 0.350 RESID 17 (Y): -2.807 0.153 0.522 1.747 -0.621 -0.139 RESID 18 (G): 1.256 ----- -0.534 0.912 ----- -0.347 RESID 19 (D): 0.826 -0.136 0.480 0.178 -0.052 -0.067 RESID 20 (I): -1.758 -0.220 0.277 1.457 0.623 0.295 RESID 21 (E): -0.335 0.394 2.746 -0.388 0.142 -0.349 RESID 22 (D): 3.139 0.003 -0.151 0.884 -0.158 0.615 RESID 23 (R): -0.640 -0.058 -0.989 0.134 0.088 -0.351 RESID 24 (G): 0.274 ----- -0.593 0.033 ----- 0.118 RESID 25 (F): -2.005 -0.028 -0.769 -0.506 1.769 -0.788 RESID 26 (D): 3.576 -0.035 0.120 0.608 0.319 0.483 RESID 27 (R): -0.270 0.067 -1.624 0.815 -0.295 0.340 RESID 28 (E): -0.545 -0.195 0.048 -0.076 -0.265 -0.041 RESID 29 (E): -1.607 -0.099 -0.955 -0.287 1.246 -0.057 RESID 30 (I): -3.088 -0.211 -1.925 -3.777 -1.023 -1.050 RESID 31 (W): -1.911 -0.066 0.801 1.134 0.466 0.164 RESID 32 (Y): -0.296 0.023 0.364 0.939 1.036 0.241 RESID 33 (N): 0.731 -0.060 0.132 -0.724 -0.208 0.222 RESID 34 (R): 0.789 0.245 0.660 -1.819 -0.882 -0.156 RESID 35 (E): 2.547 -0.099 1.222 1.125 0.667 -0.466 RESID 36 (R): -0.460 -0.164 -0.575 0.666 -0.214 -0.408 RESID 37 (S): -2.108 -0.362 1.920 0.340 -0.363 -0.090 RESID 38 (E): -1.123 -0.424 -1.730 0.522 -0.357 -0.089 RESID 39 (E): 0.020 0.008 0.658 1.177 1.068 -0.193 RESID 40 (L): -0.112 -0.169 -0.838 -0.030 -0.581 -0.087 RESID 41 (F): 0.782 -0.358 -1.454 -0.650 0.039 0.431 RESID 42 (W): -0.809 -0.132 0.514 -0.870 0.085 -0.574 RESID 43 (E): 0.659 0.100 0.933 0.616 0.010 0.140 RESID 44 (V): 2.080 -0.099 0.460 0.499 0.230 0.322 RESID 45 (M): -0.640 0.005 0.030 -1.479 -0.067 -0.143 RESID 46 (D): -1.831 0.052 ----- -0.517 0.622 -0.544 RESID 47 (E): -1.677 -0.006 0.699 -0.474 1.095 -0.664 RESID 48 (V): -2.165 -0.036 ----- -0.629 1.466 0.038 RESID 49 (H): -0.917 0.415 ----- -2.885 -0.665 0.046 RESID 50 (E): ----- -0.079 ----- -0.926 1.038 ----- RESID 51 (E): 1.364 -0.178 -2.131 -0.947 -0.287 -0.224 RESID 52 (E): 1.215 0.242 -2.609 -2.789 0.979 -0.079 RESID 53 (E): 2.625 0.308 -1.760 -2.018 1.760 0.277 RESID 54 (F): 1.466 0.136 0.542 -0.918 -0.024 0.268 RESID 55 (A): 6.077 -0.112 1.199 0.402 -1.413 0.037 RESID 56 (V): -1.864 0.050 1.601 -0.125 2.897 0.065 RESID 57 (E): 1.433 0.029 0.329 0.125 1.393 0.206 RESID 58 (G): 1.577 ----- -1.335 -0.064 ----- 0.105 RESID 59 (P): ----- -0.067 ----- 0.713 -0.302 ----- RESID 60 (L): 1.297 ----- 1.321 -0.369 -0.482 0.394 RESID 61 (W): -0.726 0.074 ----- -0.641 -2.397 0.797 RESID 62 (I): 0.312 ----- -0.186 1.131 -0.570 -0.666 RESID 63 (Q): 2.227 -0.336 0.262 -0.739 -3.049 -0.216 RESID 64 (V): 1.971 -0.248 0.516 0.352 -1.480 -0.192 RESID 65 (Q): 1.252 -0.004 -0.191 0.093 -1.336 0.045 RESID 66 (A): 2.787 -0.237 0.462 1.555 -0.842 0.199 RESID 67 (L): 1.449 0.001 -1.009 -0.180 -0.798 -0.321 RESID 68 (D): 0.831 -0.042 1.105 1.589 -0.317 -0.236 RESID 69 (K): ----- 0.495 2.005 1.059 1.204 ----- RESID 70 (G): 4.175 ----- -1.804 -0.173 ----- -0.181 RESID 71 (L): -2.617 -0.096 -0.948 -1.029 -0.555 -0.436 RESID 72 (E): -1.883 -0.118 -0.785 -0.823 1.546 0.479 RESID 73 (I): 5.166 0.071 -0.199 0.338 -1.050 -0.021 RESID 74 (I): -1.733 -0.057 0.412 1.433 0.135 -0.352 RESID 75 (V): 3.712 -0.565 -0.803 0.943 -1.365 -0.124 RESID 76 (T): ----- 0.533 ----- 0.739 -0.554 ----- RESID 77 (K): 3.769 -0.220 ----- 1.043 -1.978 0.085 RESID 78 (A): 1.135 -0.015 0.454 -0.717 0.698 -0.310 RESID 79 (Q): ----- -0.176 ----- 0.775 -0.504 ----- RESID 80 (L): ----- -0.257 ----- -0.477 -0.003 ----- RESID 81 (S): -2.084 -0.109 0.386 -0.072 2.080 -0.282 RESID 82 (K): 2.407 0.125 -1.022 -1.056 0.182 0.455 RESID 83 (D): 1.165 -0.046 1.003 0.144 0.361 0.006 RESID 84 (L): -4.859 -0.310 0.972 -0.363 -0.823 -0.261 RESID 85 (D): -0.060 -0.007 -0.458 -0.213 -0.178 -0.226 RESID 86 (K): -0.475 -0.038 -0.392 0.513 0.179 -0.459 RESID 87 (L): -0.405 -0.010 -0.392 0.230 0.586 -0.298 RESID 88 (V): 2.995 -0.271 0.043 1.142 2.387 -0.294 RESID 89 (P): ----- -0.147 -0.156 0.473 0.083 ----- DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 81 Average Difference: -0.552 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 89 Average Difference: 0.055 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 77 Average Difference: 0.093 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 88 Average Difference: -0.045 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 84 Average Difference: -0.128 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 81 Average Difference: 0.074 +/- 0.380 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 120.950 3.002 RESID 2 (E): HA 4.681 4.681 4.867 -0.186 RESID 2 (E): C 174.704 174.704 174.663 0.041 RESID 2 (E): CA 55.866 55.866 55.616 0.250 RESID 2 (E): CB 32.406 32.406 33.043 -0.637 RESID 2 (E): H 8.571 8.571 8.534 0.037 RESID 3 (I): N 121.558 121.558 123.572 -2.014 RESID 3 (I): HA 4.712 4.712 4.947 -0.235 RESID 3 (I): C 174.736 174.736 175.485 -0.749 RESID 3 (I): CA 60.277 60.277 58.629 1.648 RESID 3 (I): CB 40.861 40.861 40.870 -0.009 RESID 3 (I): H 8.565 8.565 8.616 -0.051 RESID 4 (E): N 126.319 126.319 124.489 1.830 RESID 4 (E): HA 4.561 4.561 4.626 -0.065 RESID 4 (E): C 174.708 174.708 174.585 0.123 RESID 4 (E): CA 55.228 55.228 55.291 -0.063 RESID 4 (E): CB 33.009 33.009 33.872 -0.863 RESID 4 (E): H 9.153 9.153 9.168 -0.015 RESID 5 (R): N 127.727 127.727 128.495 -0.768 RESID 5 (R): HA 4.560 4.560 4.379 0.181 RESID 5 (R): C 175.807 175.807 175.778 0.029 RESID 5 (R): CA 55.123 55.123 55.309 -0.185 RESID 5 (R): CB 29.653 29.653 29.363 0.289 RESID 5 (R): H 9.002 9.002 8.859 0.143 RESID 6 (I): N 129.149 129.149 128.231 0.918 RESID 6 (I): HA 3.904 3.904 3.973 -0.069 RESID 6 (I): C 176.468 176.468 176.826 -0.358 RESID 6 (I): CA 62.971 62.971 62.352 0.619 RESID 6 (I): CB 38.162 38.162 38.014 0.148 RESID 6 (I): H 8.030 8.030 8.489 -0.459 RESID 7 (N): N 112.808 112.808 116.681 -3.873 RESID 7 (N): HA 4.559 4.559 4.785 -0.226 RESID 7 (N): C 175.254 175.254 174.421 0.833 RESID 7 (N): CA 52.853 52.853 52.207 0.646 RESID 7 (N): CB 38.275 38.275 39.103 -0.828 RESID 7 (N): H 8.147 8.147 7.801 0.346 RESID 8 (E): N 121.087 121.087 118.201 2.886 RESID 8 (E): HA 4.050 4.050 3.977 0.073 RESID 8 (E): C 176.486 176.486 177.045 -0.559 RESID 8 (E): CA 59.802 59.802 58.583 1.219 RESID 8 (E): CB 29.451 29.451 29.291 0.160 RESID 8 (E): H 8.770 8.770 8.749 0.021 RESID 9 (H): N 113.719 113.719 115.456 -1.737 RESID 9 (H): HA 4.965 4.965 4.743 0.222 RESID 9 (H): CA 55.805 55.805 56.508 -0.703 RESID 9 (H): CB 32.984 32.984 32.094 0.890 RESID 9 (H): H 7.921 7.921 8.114 -0.193 RESID 10 (T): N 116.218 116.218 117.911 -1.693 RESID 10 (T): HA 5.736 5.736 4.993 0.743 RESID 10 (T): C 173.396 173.396 173.834 -0.438 RESID 10 (T): CA 62.820 62.820 62.962 -0.142 RESID 10 (T): CB 71.465 71.465 70.198 1.267 RESID 10 (T): H 7.349 7.349 8.750 -1.401 RESID 11 (V): N 124.880 124.880 118.714 6.166 RESID 11 (V): HA 4.857 4.857 5.251 -0.394 RESID 11 (V): C 172.156 172.156 173.778 -1.622 RESID 11 (V): CA 59.876 59.876 59.037 0.839 RESID 11 (V): CB 35.986 35.986 35.413 0.574 RESID 11 (V): H 9.043 9.043 9.120 -0.077 RESID 12 (K): N 124.164 124.164 118.798 5.366 RESID 12 (K): HA 5.584 5.584 5.522 0.062 RESID 12 (K): C 173.380 173.380 175.008 -1.628 RESID 12 (K): CA 54.205 54.205 54.358 -0.152 RESID 12 (K): CB 37.457 37.457 36.925 0.532 RESID 12 (K): H 8.884 8.884 9.040 -0.156 RESID 13 (F): N 124.228 124.228 114.215 10.013 RESID 13 (F): HA 5.328 5.328 5.393 -0.065 RESID 13 (F): C 172.237 172.237 172.893 -0.656 RESID 13 (F): CA 55.986 55.986 55.944 0.042 RESID 13 (F): CB 41.916 41.916 42.339 -0.423 RESID 13 (F): H 8.989 8.989 8.987 0.002 RESID 14 (Y): N 121.263 121.263 120.665 0.598 RESID 14 (Y): HA 5.387 5.387 5.543 -0.156 RESID 14 (Y): C 174.713 174.713 173.377 1.336 RESID 14 (Y): CA 55.953 55.953 56.070 -0.117 RESID 14 (Y): CB 41.508 41.508 42.870 -1.362 RESID 14 (Y): H 8.670 8.670 9.231 -0.561 RESID 15 (M): N 124.869 124.869 125.131 -0.262 RESID 15 (M): HA 4.417 4.417 4.655 -0.238 RESID 15 (M): C 173.614 173.614 173.557 0.057 RESID 15 (M): CA 54.305 54.305 54.432 -0.127 RESID 15 (M): CB 37.439 37.439 36.039 1.400 RESID 15 (M): H 7.927 7.927 8.441 -0.514 RESID 16 (S): N 120.626 120.626 123.099 -2.473 RESID 16 (S): HA 4.396 4.396 4.338 0.058 RESID 16 (S): C 175.508 175.508 176.029 -0.521 RESID 16 (S): CA 57.637 57.637 58.475 -0.838 RESID 16 (S): CB 65.033 65.033 63.926 1.107 RESID 16 (S): H 9.061 9.061 8.748 0.313 RESID 17 (Y): N 119.917 119.917 123.718 -3.801 RESID 17 (Y): HA 4.360 4.360 4.283 0.077 RESID 17 (Y): C 178.684 178.684 178.072 0.612 RESID 17 (Y): CA 61.956 61.956 60.295 1.661 RESID 17 (Y): CB 36.989 36.989 37.659 -0.670 RESID 17 (Y): H 8.411 8.411 8.631 -0.220 RESID 18 (G): N 107.011 107.011 104.757 2.254 RESID 18 (G): C 175.454 175.454 175.737 -0.283 RESID 18 (G): CA 47.446 47.446 45.815 1.631 RESID 18 (G): H 8.534 8.534 8.838 -0.304 RESID 19 (D): N 122.947 122.947 122.535 0.412 RESID 19 (D): HA 4.392 4.392 4.491 -0.099 RESID 19 (D): C 179.020 179.020 178.408 0.612 RESID 19 (D): CA 57.443 57.443 57.663 -0.220 RESID 19 (D): CB 40.914 40.914 41.055 -0.141 RESID 19 (D): H 7.788 7.788 7.869 -0.081 RESID 20 (I): N 119.114 119.114 120.390 -1.276 RESID 20 (I): HA 3.528 3.528 3.773 -0.245 RESID 20 (I): C 177.939 177.939 177.541 0.398 RESID 20 (I): CA 66.310 66.310 64.805 1.505 RESID 20 (I): CB 38.886 38.886 38.282 0.604 RESID 20 (I): H 7.762 7.762 7.603 0.159 RESID 21 (E): N 119.999 119.999 120.227 -0.228 RESID 21 (E): HA 4.582 4.582 4.203 0.379 RESID 21 (E): C 181.888 181.888 178.937 2.951 RESID 21 (E): CA 59.207 59.207 59.073 0.134 RESID 21 (E): CB 29.414 29.414 29.459 -0.045 RESID 21 (E): H 8.113 8.113 8.213 -0.100 RESID 22 (D): N 122.667 122.667 119.650 3.017 RESID 22 (D): HA 4.474 4.474 4.474 -0.000 RESID 22 (D): C 178.184 178.184 178.163 0.021 RESID 22 (D): CA 57.335 57.335 56.477 0.858 RESID 22 (D): CB 40.867 40.867 40.993 -0.126 RESID 22 (D): H 8.699 8.699 8.094 0.605 RESID 23 (R): N 116.862 116.862 117.593 -0.731 RESID 23 (R): HA 4.344 4.344 4.390 -0.046 RESID 23 (R): C 176.101 176.101 177.106 -1.005 RESID 23 (R): CA 56.652 56.652 56.540 0.112 RESID 23 (R): CB 30.797 30.797 30.701 0.096 RESID 23 (R): H 7.380 7.380 7.727 -0.347 RESID 24 (G): N 106.318 106.318 106.034 0.284 RESID 24 (G): C 174.117 174.117 174.689 -0.572 RESID 24 (G): CA 45.493 45.493 45.475 0.018 RESID 24 (G): H 8.004 8.004 7.867 0.137 RESID 25 (F): N 118.274 118.274 120.215 -1.941 RESID 25 (F): HA 4.622 4.622 4.653 -0.031 RESID 25 (F): C 174.127 174.127 174.984 -0.857 RESID 25 (F): CA 56.930 56.930 57.344 -0.414 RESID 25 (F): CB 41.871 41.871 40.047 1.824 RESID 25 (F): H 7.550 7.550 8.209 -0.659 RESID 26 (D): N 121.320 121.320 118.008 3.312 RESID 26 (D): HA 4.894 4.894 4.933 -0.039 RESID 26 (D): C 177.370 177.370 177.156 0.214 RESID 26 (D): CA 53.107 53.107 52.684 0.423 RESID 26 (D): CB 44.066 44.066 43.893 0.173 RESID 26 (D): H 8.891 8.891 8.458 0.433 RESID 27 (R): N 124.100 124.100 123.645 0.455 RESID 27 (R): HA 3.842 3.842 3.979 -0.137 RESID 27 (R): C 176.201 176.201 176.958 -0.757 RESID 27 (R): CA 59.857 59.857 58.764 1.093 RESID 27 (R): CB 29.675 29.675 30.053 -0.378 RESID 27 (R): H 9.033 9.033 8.715 0.318 RESID 28 (E): N 118.451 118.451 118.019 0.432 RESID 28 (E): HA 4.037 4.037 4.349 -0.312 RESID 28 (E): C 178.889 178.889 179.177 -0.288 RESID 28 (E): CA 59.255 59.255 58.801 0.454 RESID 28 (E): CB 29.450 29.450 29.871 -0.421 RESID 28 (E): H 8.362 8.362 7.833 0.529 RESID 29 (E): N 118.302 118.302 120.717 -2.415 RESID 29 (E): HA 4.085 4.085 4.138 -0.053 RESID 29 (E): C 178.137 178.137 178.840 -0.703 RESID 29 (E): CA 58.960 58.960 59.196 -0.236 RESID 29 (E): CB 30.452 30.452 29.081 1.371 RESID 29 (E): H 7.821 7.821 8.022 -0.201 RESID 30 (I): N 115.456 115.456 118.179 -2.723 RESID 30 (I): HA 3.627 3.627 3.641 -0.014 RESID 30 (I): C 176.229 176.229 177.673 -1.444 RESID 30 (I): CA 62.063 62.063 64.938 -2.875 RESID 30 (I): CB 35.940 35.940 36.801 -0.861 RESID 30 (I): H 7.363 7.363 8.033 -0.670 RESID 31 (W): N 116.714 116.714 115.327 1.387 RESID 31 (W): HA 4.150 4.150 4.292 -0.142 RESID 31 (W): C 178.092 178.092 176.498 1.594 RESID 31 (W): CA 59.618 59.618 57.274 2.344 RESID 31 (W): CB 29.628 29.628 29.244 0.384 RESID 31 (W): H 7.410 7.410 7.059 0.351 RESID 32 (Y): N 112.769 112.769 114.578 -1.809 RESID 32 (Y): HA 4.766 4.766 4.733 0.033 RESID 32 (Y): C 175.767 175.767 175.132 0.635 RESID 32 (Y): CA 58.632 58.632 57.467 1.165 RESID 32 (Y): CB 40.222 40.222 39.046 1.176 RESID 32 (Y): H 7.577 7.577 7.270 0.307 RESID 33 (N): N 120.521 120.521 119.670 0.851 RESID 33 (N): HA 5.048 5.048 5.151 -0.103 RESID 33 (N): C 174.851 174.851 174.859 -0.008 RESID 33 (N): CA 52.320 52.320 53.036 -0.716 RESID 33 (N): CB 39.213 39.213 40.301 -1.088 RESID 33 (N): H 8.364 8.364 7.866 0.498 RESID 34 (R): N 126.163 126.163 124.786 1.377 RESID 34 (R): HA 4.185 4.185 4.033 0.152 RESID 34 (R): C 178.509 178.509 176.813 1.696 RESID 34 (R): CA 58.504 58.504 59.040 -0.536 RESID 34 (R): CB 29.493 29.493 30.293 -0.800 RESID 34 (R): H 8.830 8.830 8.923 -0.093 RESID 35 (E): N 118.994 118.994 116.633 2.361 RESID 35 (E): HA 4.160 4.160 4.437 -0.277 RESID 35 (E): C 179.839 179.839 177.666 2.173 RESID 35 (E): CA 60.191 60.191 57.601 2.590 RESID 35 (E): CB 29.433 29.433 29.331 0.102 RESID 35 (E): H 8.380 8.380 8.600 -0.220 RESID 36 (R): N 119.197 119.197 120.858 -1.661 RESID 36 (R): HA 4.400 4.400 4.545 -0.145 RESID 36 (R): C 178.217 178.217 178.567 -0.350 RESID 36 (R): CA 57.394 57.394 56.378 1.016 RESID 36 (R): CB 29.535 29.535 29.898 -0.363 RESID 36 (R): H 7.686 7.686 7.751 -0.065 RESID 37 (S): N 114.607 114.607 115.463 -0.856 RESID 37 (S): HA 3.899 3.899 4.206 -0.307 RESID 37 (S): C 178.298 178.298 176.315 1.983 RESID 37 (S): CA 62.455 62.455 61.357 1.098 RESID 37 (S): CB 62.542 62.542 63.012 -0.470 RESID 37 (S): H 8.282 8.282 8.371 -0.089 RESID 38 (E): N 121.063 121.063 122.547 -1.484 RESID 38 (E): HA 3.756 3.756 4.287 -0.531 RESID 38 (E): C 177.182 177.182 178.799 -1.617 RESID 38 (E): CA 60.298 60.298 59.395 0.902 RESID 38 (E): CB 29.274 29.274 29.480 -0.206 RESID 38 (E): H 7.849 7.849 8.673 -0.824 RESID 39 (E): N 119.119 119.119 119.281 -0.162 RESID 39 (E): HA 4.229 4.229 4.175 0.054 RESID 39 (E): C 179.781 179.781 178.978 0.803 RESID 39 (E): CA 60.172 60.172 58.950 1.222 RESID 39 (E): CB 30.059 30.059 28.937 1.122 RESID 39 (E): H 7.686 7.686 7.945 -0.259 RESID 40 (L): N 120.164 120.164 120.352 -0.188 RESID 40 (L): HA 3.692 3.692 3.725 -0.033 RESID 40 (L): C 177.155 177.155 177.940 -0.785 RESID 40 (L): CA 58.264 58.264 57.995 0.269 RESID 40 (L): CB 40.449 40.449 41.196 -0.747 RESID 40 (L): H 7.739 7.739 7.629 0.110 RESID 41 (F): N 118.207 118.207 116.941 1.266 RESID 41 (F): HA 3.805 3.805 4.090 -0.285 RESID 41 (F): C 176.387 176.387 177.768 -1.381 RESID 41 (F): CA 61.364 61.364 61.990 -0.626 RESID 41 (F): CB 38.069 38.069 38.179 -0.110 RESID 41 (F): H 7.825 7.825 7.354 0.471 RESID 42 (W): N 117.448 117.448 119.329 -1.881 RESID 42 (W): HA 4.124 4.124 4.210 -0.086 RESID 42 (W): C 179.071 179.071 178.586 0.485 RESID 42 (W): CA 60.079 60.079 61.074 -0.995 RESID 42 (W): CB 29.454 29.454 29.416 0.038 RESID 42 (W): H 8.266 8.266 8.766 -0.500 RESID 43 (E): N 120.573 120.573 120.124 0.449 RESID 43 (E): HA 4.159 4.159 3.995 0.164 RESID 43 (E): C 179.556 179.556 178.836 0.720 RESID 43 (E): CA 60.181 60.181 59.711 0.470 RESID 43 (E): CB 29.502 29.502 29.642 -0.140 RESID 43 (E): H 7.918 7.918 7.814 0.104 RESID 44 (V): N 119.502 119.502 117.464 2.038 RESID 44 (V): HA 3.445 3.445 3.442 0.003 RESID 44 (V): C 178.356 178.356 177.974 0.382 RESID 44 (V): CA 66.390 66.390 65.713 0.676 RESID 44 (V): CB 31.220 31.220 31.072 0.148 RESID 44 (V): H 7.947 7.947 7.685 0.262 RESID 45 (M): N 117.691 117.691 120.138 -2.447 RESID 45 (M): HA 4.118 4.118 4.101 0.017 RESID 45 (M): C 179.207 179.207 177.841 1.366 RESID 45 (M): CA 56.677 56.677 57.121 -0.444 RESID 45 (M): CB 31.094 31.094 31.816 -0.722 RESID 45 (M): H 7.998 7.998 8.164 -0.166 RESID 46 (D): N 119.109 119.109 119.239 -0.130 RESID 46 (D): HA 4.541 4.541 4.330 0.211 RESID 46 (D): CA 56.942 56.942 57.464 -0.522 RESID 46 (D): CB 41.428 41.428 41.089 0.339 RESID 46 (D): H 7.773 7.773 8.101 -0.328 RESID 47 (E): N 118.018 118.018 118.838 -0.820 RESID 47 (E): HA 4.168 4.168 4.146 0.022 RESID 47 (E): C 177.957 177.957 179.135 -1.178 RESID 47 (E): CA 57.977 57.977 58.679 -0.702 RESID 47 (E): CB 30.403 30.403 29.617 0.786 RESID 47 (E): H 7.608 7.608 7.986 -0.378 RESID 48 (V): N 115.277 115.277 119.645 -4.368 RESID 48 (V): HA 4.105 4.105 3.803 0.302 RESID 48 (V): CA 62.377 62.377 65.291 -2.914 RESID 48 (V): CB 33.866 33.866 31.465 2.401 RESID 48 (V): H 7.508 7.508 8.201 -0.693 RESID 49 (H): N 121.222 121.222 120.525 0.697 RESID 49 (H): HA 4.611 4.611 4.155 0.456 RESID 49 (H): CA 58.000 58.000 59.519 -1.519 RESID 49 (H): CB 29.529 29.529 29.706 -0.177 RESID 49 (H): H 8.099 8.099 7.955 0.144 RESID 50 (E): HA 4.222 4.222 4.293 -0.071 RESID 50 (E): CA 57.629 57.629 58.500 -0.871 RESID 50 (E): CB 30.423 30.423 29.550 0.873 RESID 51 (E): N 119.589 119.589 115.850 3.739 RESID 51 (E): HA 4.234 4.234 4.412 -0.178 RESID 51 (E): C 176.279 176.279 176.323 -0.044 RESID 51 (E): CA 56.547 56.547 57.224 -0.677 RESID 51 (E): CB 30.581 30.581 30.154 0.427 RESID 51 (E): H 8.121 8.121 8.099 0.022 RESID 52 (E): N 122.410 122.410 116.594 5.816 RESID 52 (E): HA 4.310 4.310 4.125 0.185 RESID 52 (E): C 176.127 176.127 177.183 -1.056 RESID 52 (E): CA 56.508 56.508 56.303 0.205 RESID 52 (E): CB 30.565 30.565 31.341 -0.776 RESID 52 (E): H 8.412 8.412 7.728 0.684 RESID 53 (E): N 121.407 121.407 120.540 0.867 RESID 53 (E): HA 4.294 4.294 3.751 0.543 RESID 53 (E): C 176.242 176.242 177.198 -0.956 RESID 53 (E): CA 56.607 56.607 58.803 -2.196 RESID 53 (E): CB 30.439 30.439 28.822 1.617 RESID 53 (E): H 8.361 8.361 7.968 0.393 RESID 54 (F): N 121.128 121.128 112.527 8.601 RESID 54 (F): HA 4.594 4.594 4.816 -0.222 RESID 54 (F): C 176.021 176.021 174.712 1.309 RESID 54 (F): CA 57.554 57.554 56.068 1.486 RESID 54 (F): CB 40.192 40.192 38.844 1.348 RESID 54 (F): H 8.147 8.147 6.944 1.203 RESID 55 (A): N 126.124 126.124 122.328 3.796 RESID 55 (A): HA 4.421 4.421 4.550 -0.129 RESID 55 (A): C 177.391 177.391 176.197 1.194 RESID 55 (A): CA 52.373 52.373 52.210 0.163 RESID 55 (A): CB 19.512 19.512 20.609 -1.097 RESID 55 (A): H 8.124 8.124 8.015 0.109 RESID 56 (V): N 119.019 119.019 120.896 -1.877 RESID 56 (V): HA 4.133 4.133 4.105 0.028 RESID 56 (V): C 176.128 176.128 174.912 1.216 RESID 56 (V): CA 62.306 62.306 62.570 -0.264 RESID 56 (V): CB 33.274 33.274 29.764 3.510 RESID 56 (V): H 7.958 7.958 7.841 0.117 RESID 57 (E): N 124.588 124.588 124.462 0.126 RESID 57 (E): HA 4.495 4.495 4.528 -0.033 RESID 57 (E): C 176.082 176.082 175.715 0.367 RESID 57 (E): CA 56.056 56.056 56.258 -0.202 RESID 57 (E): CB 31.303 31.303 30.303 1.000 RESID 57 (E): H 8.413 8.413 7.907 0.506 RESID 58 (G): N 110.794 110.794 109.505 1.289 RESID 58 (G): C 170.660 170.660 172.064 -1.404 RESID 58 (G): CA 44.857 44.857 44.661 0.196 RESID 58 (G): H 8.040 8.040 7.849 0.191 RESID 59 (P): HA 4.431 4.431 4.491 -0.060 RESID 59 (P): CA 63.088 63.088 62.640 0.448 RESID 59 (P): CB 32.474 32.474 32.658 -0.184 RESID 60 (L): N 120.609 120.609 118.670 1.939 RESID 60 (L): C 176.392 176.392 175.830 0.562 RESID 60 (L): CA 53.924 53.924 54.111 -0.187 RESID 60 (L): CB 45.038 45.038 44.914 0.124 RESID 60 (L): H 8.367 8.367 8.043 0.324 RESID 61 (W): N 124.050 124.050 121.567 2.483 RESID 61 (W): HA 4.961 4.961 4.804 0.157 RESID 61 (W): CA 56.133 56.133 57.045 -0.912 RESID 61 (W): CB 30.866 30.866 33.130 -2.264 RESID 61 (W): H 9.101 9.101 8.314 0.787 RESID 62 (I): N 121.315 121.315 121.431 -0.116 RESID 62 (I): C 174.576 174.576 174.801 -0.225 RESID 62 (I): CA 60.556 60.556 59.725 0.831 RESID 62 (I): CB 40.639 40.639 40.424 0.215 RESID 62 (I): H 7.863 7.863 8.313 -0.450 RESID 63 (Q): N 127.300 127.300 126.968 0.332 RESID 63 (Q): HA 4.534 4.534 4.664 -0.130 RESID 63 (Q): C 173.768 173.768 174.226 -0.458 RESID 63 (Q): CA 54.409 54.409 54.465 -0.056 RESID 63 (Q): CB 30.309 30.309 31.404 -1.095 RESID 63 (Q): H 8.881 8.881 9.060 -0.179 RESID 64 (V): N 123.414 123.414 125.890 -2.476 RESID 64 (V): HA 4.677 4.677 4.171 0.506 RESID 64 (V): C 174.737 174.737 175.338 -0.601 RESID 64 (V): CA 60.965 60.965 62.703 -1.738 RESID 64 (V): CB 34.420 34.420 32.605 1.815 RESID 64 (V): H 8.330 8.330 8.511 -0.181 RESID 65 (Q): N 125.152 125.152 124.729 0.423 RESID 65 (Q): HA 4.751 4.751 4.551 0.200 RESID 65 (Q): C 174.043 174.043 173.530 0.513 RESID 65 (Q): CA 54.421 54.421 53.552 0.869 RESID 65 (Q): CB 31.956 31.956 32.371 -0.415 RESID 65 (Q): H 8.938 8.938 8.903 0.035 RESID 66 (A): N 127.534 127.534 123.655 3.879 RESID 66 (A): HA 4.636 4.636 4.843 -0.207 RESID 66 (A): C 176.740 176.740 176.179 0.561 RESID 66 (A): CA 52.801 52.801 51.045 1.756 RESID 66 (A): CB 19.346 19.346 20.489 -1.143 RESID 66 (A): H 8.808 8.808 8.592 0.216 RESID 67 (L): N 124.609 124.609 122.083 2.526 RESID 67 (L): HA 4.785 4.785 4.755 0.030 RESID 67 (L): C 177.190 177.190 178.267 -1.077 RESID 67 (L): CA 53.585 53.585 53.930 -0.345 RESID 67 (L): CB 43.846 43.846 44.540 -0.694 RESID 67 (L): H 8.541 8.541 8.861 -0.320 RESID 68 (D): N 120.713 120.713 120.789 -0.076 RESID 68 (D): HA 4.430 4.430 4.466 -0.036 RESID 68 (D): C 177.319 177.319 176.612 0.707 RESID 68 (D): CA 58.090 58.090 56.705 1.385 RESID 68 (D): CB 40.915 40.915 41.131 -0.216 RESID 68 (D): H 8.539 8.539 8.757 -0.218 RESID 69 (K): HA 4.602 4.602 4.403 0.199 RESID 69 (K): C 176.282 176.282 174.288 1.994 RESID 69 (K): CA 55.817 55.817 54.836 0.981 RESID 69 (K): CB 33.563 33.563 32.133 1.430 RESID 70 (G): N 110.325 110.325 105.884 4.441 RESID 70 (G): C 169.572 169.572 171.316 -1.744 RESID 70 (G): CA 45.365 45.365 45.403 -0.037 RESID 70 (G): H 6.977 6.977 7.065 -0.088 RESID 71 (L): N 116.716 116.716 118.808 -2.092 RESID 71 (L): HA 5.016 5.016 5.091 -0.075 RESID 71 (L): C 174.299 174.299 175.264 -0.965 RESID 71 (L): CA 53.057 53.057 54.398 -1.341 RESID 71 (L): CB 45.892 45.892 46.621 -0.729 RESID 71 (L): H 8.032 8.032 8.540 -0.508 RESID 72 (E): N 120.507 120.507 122.124 -1.617 RESID 72 (E): HA 4.966 4.966 5.085 -0.119 RESID 72 (E): C 174.588 174.588 175.382 -0.794 RESID 72 (E): CA 55.034 55.034 55.807 -0.773 RESID 72 (E): CB 33.392 33.392 32.077 1.315 RESID 72 (E): H 8.739 8.739 8.542 0.197 RESID 73 (I): N 127.226 127.226 122.185 5.041 RESID 73 (I): HA 4.526 4.526 4.572 -0.046 RESID 73 (I): C 173.786 173.786 174.483 -0.697 RESID 73 (I): CA 60.428 60.428 59.798 0.630 RESID 73 (I): CB 39.105 39.105 40.055 -0.950 RESID 73 (I): H 8.755 8.755 8.664 0.091 RESID 74 (I): N 126.107 126.107 128.440 -2.333 RESID 74 (I): HA 4.666 4.666 4.486 0.180 RESID 74 (I): C 175.304 175.304 174.853 0.451 RESID 74 (I): CA 60.808 60.808 60.009 0.799 RESID 74 (I): CB 40.432 40.432 39.792 0.639 RESID 74 (I): H 8.691 8.691 8.900 -0.209 RESID 75 (V): N 128.967 128.967 124.862 4.105 RESID 75 (V): HA 4.605 4.605 5.173 -0.568 RESID 75 (V): C 174.187 174.187 174.986 -0.799 RESID 75 (V): CA 61.420 61.420 60.974 0.446 RESID 75 (V): CB 33.645 33.645 34.024 -0.379 RESID 75 (V): H 9.178 9.178 9.173 0.005 RESID 76 (T): HA 5.743 5.743 4.954 0.789 RESID 76 (T): CA 59.957 59.957 58.968 0.990 RESID 76 (T): CB 71.833 71.833 71.433 0.400 RESID 77 (K): N 124.204 124.204 119.402 4.802 RESID 77 (K): HA 4.588 4.588 4.915 -0.327 RESID 77 (K): CA 55.751 55.751 54.505 1.246 RESID 77 (K): CB 33.947 33.947 36.077 -2.130 RESID 77 (K): H 8.688 8.688 8.286 0.402 RESID 78 (A): N 125.102 125.102 121.874 3.228 RESID 78 (A): HA 3.976 3.976 4.021 -0.045 RESID 78 (A): C 176.776 176.776 177.571 -0.795 RESID 78 (A): CA 52.431 52.431 52.480 -0.049 RESID 78 (A): CB 19.542 19.542 19.531 0.011 RESID 78 (A): H 8.137 8.137 8.490 -0.353 RESID 79 (Q): HA 4.085 4.085 4.229 -0.144 RESID 79 (Q): CA 55.540 55.540 54.848 0.692 RESID 79 (Q): CB 29.617 29.617 30.005 -0.388 RESID 80 (L): HA 4.295 4.295 3.986 0.309 RESID 80 (L): CA 55.034 55.034 55.595 -0.561 RESID 80 (L): CB 42.320 42.320 40.677 1.643 RESID 81 (S): N 116.580 116.580 115.101 1.479 RESID 81 (S): HA 4.291 4.291 4.142 0.149 RESID 81 (S): C 174.770 174.770 175.955 -1.185 RESID 81 (S): CA 58.674 58.674 60.285 -1.611 RESID 81 (S): CB 63.931 63.931 63.011 0.919 RESID 81 (S): H 8.214 8.214 8.484 -0.270 RESID 82 (K): N 122.968 122.968 122.462 0.506 RESID 82 (K): HA 4.283 4.283 3.995 0.288 RESID 82 (K): C 176.222 176.222 178.445 -2.223 RESID 82 (K): CA 56.542 56.542 59.300 -2.759 RESID 82 (K): CB 32.941 32.941 32.190 0.752 RESID 82 (K): H 8.255 8.255 8.156 0.099 RESID 83 (D): N 120.305 120.305 117.576 2.729 RESID 83 (D): HA 4.546 4.546 4.522 0.024 RESID 83 (D): C 176.527 176.527 176.841 -0.314 RESID 83 (D): CA 54.864 54.864 55.692 -0.828 RESID 83 (D): CB 41.156 41.156 40.696 0.460 RESID 83 (D): H 8.158 8.158 8.102 0.056 RESID 84 (L): N 121.499 121.499 117.431 4.068 RESID 84 (L): HA 4.183 4.183 4.463 -0.280 RESID 84 (L): C 177.585 177.585 177.711 -0.126 RESID 84 (L): CA 56.042 56.042 55.378 0.664 RESID 84 (L): CB 42.379 42.379 43.144 -0.765 RESID 84 (L): H 7.955 7.955 7.552 0.403 RESID 85 (D): N 119.668 119.668 120.692 -1.024 RESID 85 (D): HA 4.500 4.500 4.473 0.027 RESID 85 (D): C 176.445 176.445 176.920 -0.475 RESID 85 (D): CA 55.143 55.143 56.107 -0.964 RESID 85 (D): CB 41.116 41.116 41.544 -0.428 RESID 85 (D): H 8.207 8.207 8.171 0.036 RESID 86 (K): N 119.760 119.760 119.454 0.306 RESID 86 (K): HA 4.253 4.253 4.345 -0.092 RESID 86 (K): C 176.336 176.336 174.590 1.746 RESID 86 (K): CA 56.519 56.519 56.307 0.212 RESID 86 (K): CB 33.072 33.072 33.341 -0.269 RESID 86 (K): H 7.843 7.843 8.107 -0.264 RESID 87 (L): N 122.086 122.086 119.918 2.168 RESID 87 (L): HA 4.309 4.309 4.570 -0.261 RESID 87 (L): C 176.952 176.952 175.201 1.751 RESID 87 (L): CA 55.369 55.369 54.495 0.874 RESID 87 (L): CB 42.407 42.407 44.794 -2.386 RESID 87 (L): H 8.008 8.008 7.970 0.038 RESID 88 (V): N 122.409 122.409 120.482 1.927 RESID 88 (V): HA 4.374 4.374 4.697 -0.323 RESID 88 (V): C 174.225 174.225 173.709 0.516 RESID 88 (V): CA 59.992 59.992 59.467 0.525 RESID 88 (V): CB 32.946 32.946 31.504 1.442 RESID 88 (V): H 7.919 7.919 8.289 -0.370 RESID 89 (P): HA 4.370 4.370 4.511 -0.141 RESID 89 (P): C 176.035 176.035 176.861 -0.826 RESID 89 (P): CA 63.592 63.592 62.933 0.659 RESID 89 (P): CB 32.218 32.218 32.165 0.053 N HA C CA CB H RESID 3 (I): -2.014 -0.235 -0.749 1.648 -0.009 -0.051 RESID 4 (E): 1.830 -0.065 0.123 -0.063 -0.863 -0.015 RESID 5 (R): -0.768 0.181 0.029 -0.185 0.289 0.143 RESID 6 (I): 0.918 -0.069 -0.358 0.619 0.148 -0.459 RESID 7 (N): -3.873 -0.226 0.833 0.646 -0.828 0.346 RESID 8 (E): 2.886 0.073 -0.559 1.219 0.160 0.021 RESID 9 (H): -1.737 0.222 ----- -0.703 0.890 -0.193 RESID 10 (T): -1.693 0.743 -0.438 -0.142 1.267 -1.401 RESID 11 (V): 6.166 -0.394 -1.622 0.839 0.574 -0.077 RESID 12 (K): 5.366 0.062 -1.628 -0.152 0.532 -0.156 RESID 13 (F): 10.013 -0.065 -0.656 0.042 -0.423 0.002 RESID 14 (Y): 0.598 -0.156 1.336 -0.117 -1.362 -0.561 RESID 15 (M): -0.262 -0.238 0.057 -0.127 1.400 -0.514 RESID 16 (S): -2.473 0.058 -0.521 -0.838 1.107 0.313 RESID 17 (Y): -3.801 0.077 0.612 1.661 -0.670 -0.220 RESID 18 (G): 2.254 ----- -0.283 1.631 ----- -0.304 RESID 19 (D): 0.412 -0.099 0.612 -0.220 -0.141 -0.081 RESID 20 (I): -1.276 -0.245 0.398 1.505 0.604 0.159 RESID 21 (E): -0.228 0.379 2.951 0.134 -0.045 -0.100 RESID 22 (D): 3.017 -0.000 0.021 0.858 -0.126 0.605 RESID 23 (R): -0.731 -0.046 -1.005 0.112 0.096 -0.347 RESID 24 (G): 0.284 ----- -0.572 0.018 ----- 0.137 RESID 25 (F): -1.941 -0.031 -0.857 -0.414 1.824 -0.659 RESID 26 (D): 3.312 -0.039 0.214 0.423 0.173 0.433 RESID 27 (R): 0.455 -0.137 -0.757 1.093 -0.378 0.318 RESID 28 (E): 0.432 -0.312 -0.288 0.454 -0.421 0.529 RESID 29 (E): -2.415 -0.053 -0.703 -0.236 1.371 -0.201 RESID 30 (I): -2.723 -0.014 -1.444 -2.875 -0.861 -0.670 RESID 31 (W): 1.387 -0.142 1.594 2.344 0.384 0.351 RESID 32 (Y): -1.809 0.033 0.635 1.165 1.176 0.307 RESID 33 (N): 0.851 -0.103 -0.008 -0.716 -1.088 0.498 RESID 34 (R): 1.377 0.152 1.696 -0.536 -0.800 -0.093 RESID 35 (E): 2.361 -0.277 2.173 2.590 0.102 -0.220 RESID 36 (R): -1.661 -0.145 -0.350 1.016 -0.363 -0.065 RESID 37 (S): -0.856 -0.307 1.983 1.098 -0.470 -0.089 RESID 38 (E): -1.484 -0.531 -1.617 0.902 -0.206 -0.824 RESID 39 (E): -0.162 0.054 0.803 1.222 1.122 -0.259 RESID 40 (L): -0.188 -0.033 -0.785 0.269 -0.747 0.110 RESID 41 (F): 1.266 -0.285 -1.381 -0.626 -0.110 0.471 RESID 42 (W): -1.881 -0.086 0.485 -0.995 0.038 -0.500 RESID 43 (E): 0.449 0.164 0.720 0.470 -0.140 0.104 RESID 44 (V): 2.038 0.003 0.382 0.676 0.148 0.262 RESID 45 (M): -2.447 0.017 1.366 -0.444 -0.722 -0.166 RESID 46 (D): -0.130 0.211 ----- -0.522 0.339 -0.328 RESID 47 (E): -0.820 0.022 -1.178 -0.702 0.786 -0.378 RESID 48 (V): -4.368 0.302 ----- -2.914 2.401 -0.693 RESID 49 (H): 0.697 0.456 ----- -1.519 -0.177 0.144 RESID 50 (E): ----- -0.071 ----- -0.871 0.873 ----- RESID 51 (E): 3.739 -0.178 -0.044 -0.677 0.427 0.022 RESID 52 (E): 5.816 0.185 -1.056 0.205 -0.776 0.684 RESID 53 (E): 0.867 0.543 -0.956 -2.196 1.617 0.393 RESID 54 (F): 8.601 -0.222 1.309 1.486 1.348 1.203 RESID 55 (A): 3.796 -0.129 1.194 0.163 -1.097 0.109 RESID 56 (V): -1.877 0.028 1.216 -0.264 3.510 0.117 RESID 57 (E): 0.126 -0.033 0.367 -0.202 1.000 0.506 RESID 58 (G): 1.289 ----- -1.404 0.196 ----- 0.191 RESID 59 (P): ----- -0.060 ----- 0.448 -0.184 ----- RESID 60 (L): 1.939 ----- 0.562 -0.187 0.124 0.324 RESID 61 (W): 2.483 0.157 ----- -0.912 -2.264 0.787 RESID 62 (I): -0.116 ----- -0.225 0.831 0.215 -0.450 RESID 63 (Q): 0.332 -0.130 -0.458 -0.056 -1.095 -0.179 RESID 64 (V): -2.476 0.506 -0.601 -1.738 1.815 -0.181 RESID 65 (Q): 0.423 0.200 0.513 0.869 -0.415 0.035 RESID 66 (A): 3.879 -0.207 0.561 1.756 -1.143 0.216 RESID 67 (L): 2.526 0.030 -1.077 -0.345 -0.694 -0.320 RESID 68 (D): -0.076 -0.036 0.707 1.385 -0.216 -0.218 RESID 69 (K): ----- 0.199 1.994 0.981 1.430 ----- RESID 70 (G): 4.441 ----- -1.744 -0.037 ----- -0.088 RESID 71 (L): -2.092 -0.075 -0.965 -1.341 -0.729 -0.508 RESID 72 (E): -1.617 -0.119 -0.794 -0.773 1.315 0.197 RESID 73 (I): 5.041 -0.046 -0.697 0.630 -0.950 0.091 RESID 74 (I): -2.333 0.180 0.451 0.799 0.639 -0.209 RESID 75 (V): 4.105 -0.568 -0.799 0.446 -0.379 0.005 RESID 76 (T): ----- 0.789 ----- 0.990 0.400 ----- RESID 77 (K): 4.802 -0.327 ----- 1.246 -2.130 0.402 RESID 78 (A): 3.228 -0.045 -0.795 -0.049 0.011 -0.353 RESID 79 (Q): ----- -0.144 ----- 0.692 -0.388 ----- RESID 80 (L): ----- 0.309 ----- -0.561 1.643 ----- RESID 81 (S): 1.479 0.149 -1.185 -1.611 0.919 -0.270 RESID 82 (K): 0.506 0.288 -2.223 -2.759 0.752 0.099 RESID 83 (D): 2.729 0.024 -0.314 -0.828 0.460 0.056 RESID 84 (L): 4.068 -0.280 -0.126 0.664 -0.765 0.403 RESID 85 (D): -1.024 0.027 -0.475 -0.964 -0.428 0.036 RESID 86 (K): 0.306 -0.092 1.746 0.212 -0.269 -0.264 RESID 87 (L): 2.168 -0.261 1.751 0.874 -2.386 0.038 RESID 88 (V): 1.927 -0.323 0.516 0.525 1.442 -0.370 RESID 89 (P): ----- -0.141 -0.826 0.659 0.053 ----- DATA CS_STAT_INFO N RMS: 2.852 ppm Count: 81 Average Difference: -0.847 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 89 Average Difference: 0.034 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 77 Average Difference: 0.033 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 88 Average Difference: -0.108 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 84 Average Difference: -0.108 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 81 Average Difference: 0.023 +/- 0.395 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 120.823 3.129 RESID 2 (E): HA 4.681 4.681 4.875 -0.194 RESID 2 (E): C 174.704 174.704 174.662 0.042 RESID 2 (E): CA 55.866 55.866 55.735 0.131 RESID 2 (E): CB 32.406 32.406 33.305 -0.899 RESID 2 (E): H 8.571 8.571 8.479 0.092 RESID 3 (I): N 121.558 121.558 122.889 -1.331 RESID 3 (I): HA 4.712 4.712 4.728 -0.016 RESID 3 (I): C 174.736 174.736 175.757 -1.021 RESID 3 (I): CA 60.277 60.277 58.748 1.528 RESID 3 (I): CB 40.861 40.861 40.926 -0.065 RESID 3 (I): H 8.565 8.565 8.529 0.036 RESID 4 (E): N 126.319 126.319 125.186 1.133 RESID 4 (E): HA 4.561 4.561 4.656 -0.095 RESID 4 (E): C 174.708 174.708 174.391 0.317 RESID 4 (E): CA 55.228 55.228 54.686 0.542 RESID 4 (E): CB 33.009 33.009 33.858 -0.850 RESID 4 (E): H 9.153 9.153 9.115 0.038 RESID 5 (R): N 127.727 127.727 126.008 1.719 RESID 5 (R): HA 4.560 4.560 4.620 -0.060 RESID 5 (R): C 175.807 175.807 175.929 -0.122 RESID 5 (R): CA 55.123 55.123 54.845 0.278 RESID 5 (R): CB 29.653 29.653 29.789 -0.136 RESID 5 (R): H 9.002 9.002 8.786 0.216 RESID 6 (I): N 129.149 129.149 127.928 1.221 RESID 6 (I): HA 3.904 3.904 3.943 -0.039 RESID 6 (I): C 176.468 176.468 176.415 0.053 RESID 6 (I): CA 62.971 62.971 62.753 0.218 RESID 6 (I): CB 38.162 38.162 37.920 0.242 RESID 6 (I): H 8.030 8.030 8.450 -0.420 RESID 7 (N): N 112.808 112.808 115.304 -2.496 RESID 7 (N): HA 4.559 4.559 4.834 -0.275 RESID 7 (N): C 175.254 175.254 174.953 0.301 RESID 7 (N): CA 52.853 52.853 52.043 0.810 RESID 7 (N): CB 38.275 38.275 38.661 -0.386 RESID 7 (N): H 8.147 8.147 7.807 0.340 RESID 8 (E): N 121.087 121.087 120.081 1.006 RESID 8 (E): HA 4.050 4.050 4.008 0.042 RESID 8 (E): C 176.486 176.486 177.385 -0.899 RESID 8 (E): CA 59.802 59.802 58.848 0.954 RESID 8 (E): CB 29.451 29.451 29.383 0.069 RESID 8 (E): H 8.770 8.770 8.938 -0.168 RESID 9 (H): N 113.719 113.719 114.607 -0.888 RESID 9 (H): HA 4.965 4.965 4.705 0.260 RESID 9 (H): CA 55.805 55.805 57.172 -1.367 RESID 9 (H): CB 32.984 32.984 32.148 0.836 RESID 9 (H): H 7.921 7.921 8.408 -0.487 RESID 10 (T): N 116.218 116.218 117.009 -0.791 RESID 10 (T): HA 5.736 5.736 5.191 0.545 RESID 10 (T): C 173.396 173.396 173.090 0.306 RESID 10 (T): CA 62.820 62.820 62.306 0.514 RESID 10 (T): CB 71.465 71.465 71.047 0.418 RESID 10 (T): H 7.349 7.349 8.752 -1.403 RESID 11 (V): N 124.880 124.880 120.548 4.332 RESID 11 (V): HA 4.857 4.857 4.940 -0.083 RESID 11 (V): C 172.156 172.156 173.630 -1.474 RESID 11 (V): CA 59.876 59.876 59.341 0.535 RESID 11 (V): CB 35.986 35.986 35.506 0.480 RESID 11 (V): H 9.043 9.043 8.856 0.187 RESID 12 (K): N 124.164 124.164 119.215 4.949 RESID 12 (K): HA 5.584 5.584 5.429 0.155 RESID 12 (K): C 173.380 173.380 175.017 -1.637 RESID 12 (K): CA 54.205 54.205 54.603 -0.398 RESID 12 (K): CB 37.457 37.457 36.766 0.691 RESID 12 (K): H 8.884 8.884 8.462 0.422 RESID 13 (F): N 124.228 124.228 114.228 10.000 RESID 13 (F): HA 5.328 5.328 5.306 0.022 RESID 13 (F): C 172.237 172.237 172.747 -0.510 RESID 13 (F): CA 55.986 55.986 56.280 -0.294 RESID 13 (F): CB 41.916 41.916 42.264 -0.348 RESID 13 (F): H 8.989 8.989 8.902 0.087 RESID 14 (Y): N 121.263 121.263 120.712 0.551 RESID 14 (Y): HA 5.387 5.387 5.467 -0.080 RESID 14 (Y): C 174.713 174.713 173.362 1.351 RESID 14 (Y): CA 55.953 55.953 56.100 -0.147 RESID 14 (Y): CB 41.508 41.508 42.867 -1.359 RESID 14 (Y): H 8.670 8.670 9.195 -0.525 RESID 15 (M): N 124.869 124.869 125.970 -1.101 RESID 15 (M): HA 4.417 4.417 4.742 -0.326 RESID 15 (M): C 173.614 173.614 173.960 -0.346 RESID 15 (M): CA 54.305 54.305 53.569 0.736 RESID 15 (M): CB 37.439 37.439 35.663 1.776 RESID 15 (M): H 7.927 7.927 8.651 -0.724 RESID 16 (S): N 120.626 120.626 123.575 -2.949 RESID 16 (S): HA 4.396 4.396 4.315 0.081 RESID 16 (S): C 175.508 175.508 175.447 0.061 RESID 16 (S): CA 57.637 57.637 58.600 -0.963 RESID 16 (S): CB 65.033 65.033 63.896 1.137 RESID 16 (S): H 9.061 9.061 8.461 0.600 RESID 17 (Y): N 119.917 119.917 123.054 -3.137 RESID 17 (Y): HA 4.360 4.360 4.287 0.073 RESID 17 (Y): C 178.684 178.684 178.195 0.489 RESID 17 (Y): CA 61.956 61.956 60.127 1.829 RESID 17 (Y): CB 36.989 36.989 37.544 -0.555 RESID 17 (Y): H 8.411 8.411 8.457 -0.046 RESID 18 (G): N 107.011 107.011 106.049 0.962 RESID 18 (G): C 175.454 175.454 175.966 -0.512 RESID 18 (G): CA 47.446 47.446 46.773 0.673 RESID 18 (G): H 8.534 8.534 8.913 -0.379 RESID 19 (D): N 122.947 122.947 122.910 0.037 RESID 19 (D): HA 4.392 4.392 4.512 -0.120 RESID 19 (D): C 179.020 179.020 178.854 0.166 RESID 19 (D): CA 57.443 57.443 57.424 0.019 RESID 19 (D): CB 40.914 40.914 40.911 0.003 RESID 19 (D): H 7.788 7.788 7.676 0.112 RESID 20 (I): N 119.114 119.114 121.195 -2.081 RESID 20 (I): HA 3.528 3.528 3.652 -0.124 RESID 20 (I): C 177.939 177.939 177.529 0.410 RESID 20 (I): CA 66.310 66.310 66.001 0.309 RESID 20 (I): CB 38.886 38.886 38.137 0.749 RESID 20 (I): H 7.762 7.762 7.723 0.039 RESID 21 (E): N 119.999 119.999 120.827 -0.828 RESID 21 (E): HA 4.582 4.582 4.274 0.308 RESID 21 (E): C 181.888 181.888 179.438 2.450 RESID 21 (E): CA 59.207 59.207 58.863 0.344 RESID 21 (E): CB 29.414 29.414 29.216 0.198 RESID 21 (E): H 8.113 8.113 8.405 -0.292 RESID 22 (D): N 122.667 122.667 120.462 2.205 RESID 22 (D): HA 4.474 4.474 4.518 -0.044 RESID 22 (D): C 178.184 178.184 178.163 0.021 RESID 22 (D): CA 57.335 57.335 56.535 0.800 RESID 22 (D): CB 40.867 40.867 41.018 -0.151 RESID 22 (D): H 8.699 8.699 8.150 0.549 RESID 23 (R): N 116.862 116.862 117.469 -0.607 RESID 23 (R): HA 4.344 4.344 4.383 -0.039 RESID 23 (R): C 176.101 176.101 177.064 -0.963 RESID 23 (R): CA 56.652 56.652 56.592 0.060 RESID 23 (R): CB 30.797 30.797 30.708 0.089 RESID 23 (R): H 7.380 7.380 7.728 -0.348 RESID 24 (G): N 106.318 106.318 105.895 0.423 RESID 24 (G): C 174.117 174.117 174.667 -0.550 RESID 24 (G): CA 45.493 45.493 45.338 0.155 RESID 24 (G): H 8.004 8.004 7.929 0.075 RESID 25 (F): N 118.274 118.274 120.137 -1.863 RESID 25 (F): HA 4.622 4.622 4.644 -0.022 RESID 25 (F): C 174.127 174.127 174.759 -0.632 RESID 25 (F): CA 56.930 56.930 57.196 -0.266 RESID 25 (F): CB 41.871 41.871 40.046 1.825 RESID 25 (F): H 7.550 7.550 8.228 -0.678 RESID 26 (D): N 121.320 121.320 118.198 3.122 RESID 26 (D): HA 4.894 4.894 4.957 -0.063 RESID 26 (D): C 177.370 177.370 176.912 0.458 RESID 26 (D): CA 53.107 53.107 52.473 0.634 RESID 26 (D): CB 44.066 44.066 43.806 0.260 RESID 26 (D): H 8.891 8.891 8.371 0.520 RESID 27 (R): N 124.100 124.100 123.324 0.776 RESID 27 (R): HA 3.842 3.842 4.059 -0.217 RESID 27 (R): C 176.201 176.201 177.333 -1.132 RESID 27 (R): CA 59.857 59.857 59.480 0.377 RESID 27 (R): CB 29.675 29.675 30.047 -0.372 RESID 27 (R): H 9.033 9.033 8.769 0.264 RESID 28 (E): N 118.451 118.451 118.741 -0.290 RESID 28 (E): HA 4.037 4.037 4.447 -0.410 RESID 28 (E): C 178.889 178.889 179.074 -0.185 RESID 28 (E): CA 59.255 59.255 59.252 0.003 RESID 28 (E): CB 29.450 29.450 29.261 0.189 RESID 28 (E): H 8.362 8.362 8.494 -0.132 RESID 29 (E): N 118.302 118.302 120.553 -2.251 RESID 29 (E): HA 4.085 4.085 4.206 -0.121 RESID 29 (E): C 178.137 178.137 178.904 -0.767 RESID 29 (E): CA 58.960 58.960 59.047 -0.087 RESID 29 (E): CB 30.452 30.452 29.023 1.429 RESID 29 (E): H 7.821 7.821 8.482 -0.661 RESID 30 (I): N 115.456 115.456 119.251 -3.795 RESID 30 (I): HA 3.627 3.627 3.578 0.049 RESID 30 (I): C 176.229 176.229 178.545 -2.316 RESID 30 (I): CA 62.063 62.063 65.685 -3.622 RESID 30 (I): CB 35.940 35.940 36.614 -0.674 RESID 30 (I): H 7.363 7.363 8.416 -1.053 RESID 31 (W): N 116.714 116.714 119.052 -2.338 RESID 31 (W): HA 4.150 4.150 4.347 -0.197 RESID 31 (W): C 178.092 178.092 178.454 -0.362 RESID 31 (W): CA 59.618 59.618 59.046 0.572 RESID 31 (W): CB 29.628 29.628 29.172 0.457 RESID 31 (W): H 7.410 7.410 7.123 0.287 RESID 32 (Y): N 112.769 112.769 113.324 -0.555 RESID 32 (Y): HA 4.766 4.766 4.558 0.208 RESID 32 (Y): C 175.767 175.767 176.249 -0.482 RESID 32 (Y): CA 58.632 58.632 58.741 -0.109 RESID 32 (Y): CB 40.222 40.222 37.986 2.236 RESID 32 (Y): H 7.577 7.577 7.449 0.128 RESID 33 (N): N 120.521 120.521 119.348 1.173 RESID 33 (N): HA 5.048 5.048 5.049 -0.001 RESID 33 (N): C 174.851 174.851 174.595 0.256 RESID 33 (N): CA 52.320 52.320 52.784 -0.464 RESID 33 (N): CB 39.213 39.213 39.028 0.185 RESID 33 (N): H 8.364 8.364 7.927 0.437 RESID 34 (R): N 126.163 126.163 125.353 0.810 RESID 34 (R): HA 4.185 4.185 3.922 0.263 RESID 34 (R): C 178.509 178.509 177.614 0.895 RESID 34 (R): CA 58.504 58.504 60.499 -1.995 RESID 34 (R): CB 29.493 29.493 30.266 -0.773 RESID 34 (R): H 8.830 8.830 8.937 -0.107 RESID 35 (E): N 118.994 118.994 116.402 2.592 RESID 35 (E): HA 4.160 4.160 4.178 -0.018 RESID 35 (E): C 179.839 179.839 178.407 1.432 RESID 35 (E): CA 60.191 60.191 59.022 1.169 RESID 35 (E): CB 29.433 29.433 28.693 0.740 RESID 35 (E): H 8.380 8.380 8.835 -0.455 RESID 36 (R): N 119.197 119.197 118.909 0.288 RESID 36 (R): HA 4.400 4.400 4.456 -0.056 RESID 36 (R): C 178.217 178.217 178.310 -0.093 RESID 36 (R): CA 57.394 57.394 56.371 1.023 RESID 36 (R): CB 29.535 29.535 29.422 0.113 RESID 36 (R): H 7.686 7.686 8.051 -0.365 RESID 37 (S): N 114.607 114.607 116.064 -1.457 RESID 37 (S): HA 3.899 3.899 3.858 0.041 RESID 37 (S): C 178.298 178.298 175.626 2.672 RESID 37 (S): CA 62.455 62.455 61.530 0.925 RESID 37 (S): CB 62.542 62.542 63.080 -0.537 RESID 37 (S): H 8.282 8.282 8.014 0.268 RESID 38 (E): N 121.063 121.063 121.074 -0.011 RESID 38 (E): HA 3.756 3.756 3.581 0.175 RESID 38 (E): C 177.182 177.182 178.272 -1.090 RESID 38 (E): CA 60.298 60.298 59.447 0.851 RESID 38 (E): CB 29.274 29.274 29.523 -0.249 RESID 38 (E): H 7.849 7.849 7.638 0.211 RESID 39 (E): N 119.119 119.119 118.465 0.654 RESID 39 (E): HA 4.229 4.229 4.143 0.086 RESID 39 (E): C 179.781 179.781 178.817 0.964 RESID 39 (E): CA 60.172 60.172 58.511 1.661 RESID 39 (E): CB 30.059 30.059 28.936 1.123 RESID 39 (E): H 7.686 7.686 7.631 0.055 RESID 40 (L): N 120.164 120.164 120.488 -0.324 RESID 40 (L): HA 3.692 3.692 3.732 -0.040 RESID 40 (L): C 177.155 177.155 178.341 -1.186 RESID 40 (L): CA 58.264 58.264 57.573 0.691 RESID 40 (L): CB 40.449 40.449 41.678 -1.229 RESID 40 (L): H 7.739 7.739 7.406 0.333 RESID 41 (F): N 118.207 118.207 116.803 1.404 RESID 41 (F): HA 3.805 3.805 4.189 -0.384 RESID 41 (F): C 176.387 176.387 177.636 -1.249 RESID 41 (F): CA 61.364 61.364 59.478 1.886 RESID 41 (F): CB 38.069 38.069 37.284 0.785 RESID 41 (F): H 7.825 7.825 6.634 1.191 RESID 42 (W): N 117.448 117.448 119.603 -2.155 RESID 42 (W): HA 4.124 4.124 4.109 0.015 RESID 42 (W): C 179.071 179.071 178.453 0.618 RESID 42 (W): CA 60.079 60.079 61.383 -1.304 RESID 42 (W): CB 29.454 29.454 29.193 0.261 RESID 42 (W): H 8.266 8.266 8.665 -0.399 RESID 43 (E): N 120.573 120.573 118.943 1.630 RESID 43 (E): HA 4.159 4.159 3.960 0.199 RESID 43 (E): C 179.556 179.556 178.662 0.894 RESID 43 (E): CA 60.181 60.181 59.891 0.290 RESID 43 (E): CB 29.502 29.502 29.481 0.021 RESID 43 (E): H 7.918 7.918 7.774 0.144 RESID 44 (V): N 119.502 119.502 115.974 3.528 RESID 44 (V): HA 3.445 3.445 3.728 -0.283 RESID 44 (V): C 178.356 178.356 177.505 0.851 RESID 44 (V): CA 66.390 66.390 65.330 1.060 RESID 44 (V): CB 31.220 31.220 30.762 0.457 RESID 44 (V): H 7.947 7.947 7.169 0.778 RESID 45 (M): N 117.691 117.691 118.851 -1.160 RESID 45 (M): HA 4.118 4.118 4.177 -0.059 RESID 45 (M): C 179.207 179.207 179.113 0.094 RESID 45 (M): CA 56.677 56.677 57.221 -0.544 RESID 45 (M): CB 31.094 31.094 30.867 0.227 RESID 45 (M): H 7.998 7.998 8.249 -0.251 RESID 46 (D): N 119.109 119.109 120.742 -1.633 RESID 46 (D): HA 4.541 4.541 4.215 0.326 RESID 46 (D): CA 56.942 56.942 57.224 -0.282 RESID 46 (D): CB 41.428 41.428 40.734 0.694 RESID 46 (D): H 7.773 7.773 8.309 -0.536 RESID 47 (E): N 118.018 118.018 119.548 -1.530 RESID 47 (E): HA 4.168 4.168 4.142 0.026 RESID 47 (E): C 177.957 177.957 177.603 0.354 RESID 47 (E): CA 57.977 57.977 58.628 -0.651 RESID 47 (E): CB 30.403 30.403 29.716 0.687 RESID 47 (E): H 7.608 7.608 7.966 -0.358 RESID 48 (V): N 115.277 115.277 111.085 4.192 RESID 48 (V): HA 4.105 4.105 4.501 -0.396 RESID 48 (V): CA 62.377 62.377 61.913 0.463 RESID 48 (V): CB 33.866 33.866 31.853 2.013 RESID 48 (V): H 7.508 7.508 7.660 -0.152 RESID 49 (H): N 121.222 121.222 122.756 -1.534 RESID 49 (H): HA 4.611 4.611 4.239 0.372 RESID 49 (H): CA 58.000 58.000 60.539 -2.539 RESID 49 (H): CB 29.529 29.529 30.392 -0.863 RESID 49 (H): H 8.099 8.099 7.580 0.519 RESID 50 (E): HA 4.222 4.222 4.325 -0.103 RESID 50 (E): CA 57.629 57.629 58.898 -1.269 RESID 50 (E): CB 30.423 30.423 28.922 1.502 RESID 51 (E): N 119.589 119.589 115.254 4.335 RESID 51 (E): HA 4.234 4.234 4.390 -0.156 RESID 51 (E): C 176.279 176.279 176.030 0.249 RESID 51 (E): CA 56.547 56.547 57.260 -0.713 RESID 51 (E): CB 30.581 30.581 30.008 0.573 RESID 51 (E): H 8.121 8.121 7.995 0.126 RESID 52 (E): N 122.410 122.410 116.354 6.056 RESID 52 (E): HA 4.310 4.310 4.085 0.225 RESID 52 (E): C 176.127 176.127 176.980 -0.853 RESID 52 (E): CA 56.508 56.508 56.304 0.204 RESID 52 (E): CB 30.565 30.565 31.468 -0.903 RESID 52 (E): H 8.412 8.412 7.655 0.757 RESID 53 (E): N 121.407 121.407 121.047 0.360 RESID 53 (E): HA 4.294 4.294 3.784 0.510 RESID 53 (E): C 176.242 176.242 177.855 -1.613 RESID 53 (E): CA 56.607 56.607 59.222 -2.615 RESID 53 (E): CB 30.439 30.439 28.874 1.565 RESID 53 (E): H 8.361 8.361 8.081 0.280 RESID 54 (F): N 121.128 121.128 113.208 7.920 RESID 54 (F): HA 4.594 4.594 4.782 -0.188 RESID 54 (F): C 176.021 176.021 174.787 1.234 RESID 54 (F): CA 57.554 57.554 56.548 1.006 RESID 54 (F): CB 40.192 40.192 38.352 1.840 RESID 54 (F): H 8.147 8.147 7.134 1.013 RESID 55 (A): N 126.124 126.124 122.523 3.601 RESID 55 (A): HA 4.421 4.421 4.626 -0.205 RESID 55 (A): C 177.391 177.391 178.110 -0.719 RESID 55 (A): CA 52.373 52.373 52.688 -0.315 RESID 55 (A): CB 19.512 19.512 20.067 -0.555 RESID 55 (A): H 8.124 8.124 7.982 0.142 RESID 56 (V): N 119.019 119.019 117.628 1.391 RESID 56 (V): HA 4.133 4.133 3.852 0.281 RESID 56 (V): C 176.128 176.128 176.698 -0.570 RESID 56 (V): CA 62.306 62.306 63.644 -1.338 RESID 56 (V): CB 33.274 33.274 31.247 2.027 RESID 56 (V): H 7.958 7.958 7.946 0.012 RESID 57 (E): N 124.588 124.588 118.661 5.927 RESID 57 (E): HA 4.495 4.495 4.159 0.336 RESID 57 (E): C 176.082 176.082 177.115 -1.033 RESID 57 (E): CA 56.056 56.056 57.349 -1.293 RESID 57 (E): CB 31.303 31.303 29.185 2.118 RESID 57 (E): H 8.413 8.413 8.257 0.156 RESID 58 (G): N 110.794 110.794 109.888 0.906 RESID 58 (G): C 170.660 170.660 172.702 -2.042 RESID 58 (G): CA 44.857 44.857 43.311 1.546 RESID 58 (G): H 8.040 8.040 7.801 0.239 RESID 59 (P): HA 4.431 4.431 4.401 0.030 RESID 59 (P): CA 63.088 63.088 62.701 0.387 RESID 59 (P): CB 32.474 32.474 32.683 -0.209 RESID 60 (L): N 120.609 120.609 119.637 0.972 RESID 60 (L): C 176.392 176.392 175.168 1.224 RESID 60 (L): CA 53.924 53.924 54.102 -0.178 RESID 60 (L): CB 45.038 45.038 45.159 -0.121 RESID 60 (L): H 8.367 8.367 7.950 0.417 RESID 61 (W): N 124.050 124.050 123.636 0.414 RESID 61 (W): HA 4.961 4.961 4.786 0.175 RESID 61 (W): CA 56.133 56.133 56.907 -0.774 RESID 61 (W): CB 30.866 30.866 33.210 -2.344 RESID 61 (W): H 9.101 9.101 8.204 0.897 RESID 62 (I): N 121.315 121.315 121.367 -0.052 RESID 62 (I): C 174.576 174.576 174.632 -0.056 RESID 62 (I): CA 60.556 60.556 59.304 1.252 RESID 62 (I): CB 40.639 40.639 40.825 -0.186 RESID 62 (I): H 7.863 7.863 8.431 -0.568 RESID 63 (Q): N 127.300 127.300 125.412 1.888 RESID 63 (Q): HA 4.534 4.534 4.789 -0.255 RESID 63 (Q): C 173.768 173.768 173.418 0.350 RESID 63 (Q): CA 54.409 54.409 54.838 -0.429 RESID 63 (Q): CB 30.309 30.309 33.349 -3.040 RESID 63 (Q): H 8.881 8.881 9.053 -0.172 RESID 64 (V): N 123.414 123.414 120.486 2.928 RESID 64 (V): HA 4.677 4.677 4.891 -0.214 RESID 64 (V): C 174.737 174.737 173.969 0.768 RESID 64 (V): CA 60.965 60.965 60.121 0.844 RESID 64 (V): CB 34.420 34.420 35.499 -1.079 RESID 64 (V): H 8.330 8.330 8.332 -0.002 RESID 65 (Q): N 125.152 125.152 123.140 2.012 RESID 65 (Q): HA 4.751 4.751 4.673 0.078 RESID 65 (Q): C 174.043 174.043 174.110 -0.067 RESID 65 (Q): CA 54.421 54.421 54.130 0.291 RESID 65 (Q): CB 31.956 31.956 33.112 -1.156 RESID 65 (Q): H 8.938 8.938 8.826 0.112 RESID 66 (A): N 127.534 127.534 125.356 2.178 RESID 66 (A): HA 4.636 4.636 4.748 -0.112 RESID 66 (A): C 176.740 176.740 176.082 0.658 RESID 66 (A): CA 52.801 52.801 51.164 1.637 RESID 66 (A): CB 19.346 19.346 20.062 -0.716 RESID 66 (A): H 8.808 8.808 8.597 0.211 RESID 67 (L): N 124.609 124.609 123.550 1.059 RESID 67 (L): HA 4.785 4.785 4.759 0.026 RESID 67 (L): C 177.190 177.190 178.349 -1.159 RESID 67 (L): CA 53.585 53.585 53.769 -0.184 RESID 67 (L): CB 43.846 43.846 44.236 -0.390 RESID 67 (L): H 8.541 8.541 8.807 -0.266 RESID 68 (D): N 120.713 120.713 120.432 0.281 RESID 68 (D): HA 4.430 4.430 4.489 -0.059 RESID 68 (D): C 177.319 177.319 176.797 0.522 RESID 68 (D): CA 58.090 58.090 56.678 1.412 RESID 68 (D): CB 40.915 40.915 41.134 -0.219 RESID 68 (D): H 8.539 8.539 8.757 -0.218 RESID 69 (K): HA 4.602 4.602 4.352 0.250 RESID 69 (K): C 176.282 176.282 174.319 1.963 RESID 69 (K): CA 55.817 55.817 54.836 0.981 RESID 69 (K): CB 33.563 33.563 32.386 1.177 RESID 70 (G): N 110.325 110.325 105.881 4.444 RESID 70 (G): C 169.572 169.572 171.411 -1.839 RESID 70 (G): CA 45.365 45.365 45.450 -0.085 RESID 70 (G): H 6.977 6.977 7.048 -0.071 RESID 71 (L): N 116.716 116.716 118.904 -2.188 RESID 71 (L): HA 5.016 5.016 5.092 -0.076 RESID 71 (L): C 174.299 174.299 175.290 -0.991 RESID 71 (L): CA 53.057 53.057 54.358 -1.301 RESID 71 (L): CB 45.892 45.892 46.946 -1.054 RESID 71 (L): H 8.032 8.032 8.533 -0.501 RESID 72 (E): N 120.507 120.507 121.780 -1.273 RESID 72 (E): HA 4.966 4.966 5.007 -0.041 RESID 72 (E): C 174.588 174.588 175.570 -0.982 RESID 72 (E): CA 55.034 55.034 56.179 -1.145 RESID 72 (E): CB 33.392 33.392 31.649 1.743 RESID 72 (E): H 8.739 8.739 8.473 0.266 RESID 73 (I): N 127.226 127.226 122.982 4.244 RESID 73 (I): HA 4.526 4.526 4.473 0.053 RESID 73 (I): C 173.786 173.786 174.282 -0.496 RESID 73 (I): CA 60.428 60.428 59.412 1.016 RESID 73 (I): CB 39.105 39.105 39.885 -0.780 RESID 73 (I): H 8.755 8.755 8.708 0.047 RESID 74 (I): N 126.107 126.107 127.452 -1.345 RESID 74 (I): HA 4.666 4.666 4.617 0.049 RESID 74 (I): C 175.304 175.304 174.622 0.682 RESID 74 (I): CA 60.808 60.808 59.306 1.502 RESID 74 (I): CB 40.432 40.432 40.413 0.019 RESID 74 (I): H 8.691 8.691 8.941 -0.250 RESID 75 (V): N 128.967 128.967 121.953 7.014 RESID 75 (V): HA 4.605 4.605 5.220 -0.615 RESID 75 (V): C 174.187 174.187 174.579 -0.392 RESID 75 (V): CA 61.420 61.420 59.670 1.750 RESID 75 (V): CB 33.645 33.645 35.690 -2.045 RESID 75 (V): H 9.178 9.178 9.152 0.026 RESID 76 (T): HA 5.743 5.743 5.117 0.626 RESID 76 (T): CA 59.957 59.957 59.612 0.345 RESID 76 (T): CB 71.833 71.833 72.310 -0.477 RESID 77 (K): N 124.204 124.204 119.659 4.545 RESID 77 (K): HA 4.588 4.588 4.924 -0.336 RESID 77 (K): CA 55.751 55.751 55.353 0.398 RESID 77 (K): CB 33.947 33.947 35.870 -1.923 RESID 77 (K): H 8.688 8.688 8.605 0.083 RESID 78 (A): N 125.102 125.102 124.733 0.369 RESID 78 (A): HA 3.976 3.976 3.813 0.163 RESID 78 (A): C 176.776 176.776 178.463 -1.687 RESID 78 (A): CA 52.431 52.431 54.823 -2.392 RESID 78 (A): CB 19.542 19.542 18.881 0.661 RESID 78 (A): H 8.137 8.137 9.074 -0.937 RESID 79 (Q): HA 4.085 4.085 4.048 0.037 RESID 79 (Q): CA 55.540 55.540 56.959 -1.419 RESID 79 (Q): CB 29.617 29.617 28.637 0.980 RESID 80 (L): HA 4.295 4.295 3.809 0.486 RESID 80 (L): CA 55.034 55.034 55.134 -0.100 RESID 80 (L): CB 42.320 42.320 40.511 1.809 RESID 81 (S): N 116.580 116.580 109.067 7.513 RESID 81 (S): HA 4.291 4.291 3.939 0.352 RESID 81 (S): C 174.770 174.770 175.354 -0.584 RESID 81 (S): CA 58.674 58.674 59.486 -0.812 RESID 81 (S): CB 63.931 63.931 62.389 1.542 RESID 81 (S): H 8.214 8.214 6.845 1.369 RESID 82 (K): N 122.968 122.968 120.256 2.712 RESID 82 (K): HA 4.283 4.283 3.910 0.373 RESID 82 (K): C 176.222 176.222 177.352 -1.130 RESID 82 (K): CA 56.542 56.542 60.245 -3.703 RESID 82 (K): CB 32.941 32.941 32.314 0.627 RESID 82 (K): H 8.255 8.255 7.985 0.270 RESID 83 (D): N 120.305 120.305 116.365 3.940 RESID 83 (D): HA 4.546 4.546 4.601 -0.055 RESID 83 (D): C 176.527 176.527 175.916 0.611 RESID 83 (D): CA 54.864 54.864 54.979 -0.115 RESID 83 (D): CB 41.156 41.156 39.674 1.482 RESID 83 (D): H 8.158 8.158 8.169 -0.011 RESID 84 (L): N 121.499 121.499 118.472 3.027 RESID 84 (L): HA 4.183 4.183 4.452 -0.269 RESID 84 (L): C 177.585 177.585 177.135 0.450 RESID 84 (L): CA 56.042 56.042 56.042 -0.000 RESID 84 (L): CB 42.379 42.379 43.734 -1.355 RESID 84 (L): H 7.955 7.955 7.585 0.370 RESID 85 (D): N 119.668 119.668 120.267 -0.599 RESID 85 (D): HA 4.500 4.500 4.392 0.108 RESID 85 (D): C 176.445 176.445 177.215 -0.770 RESID 85 (D): CA 55.143 55.143 56.498 -1.355 RESID 85 (D): CB 41.116 41.116 41.480 -0.364 RESID 85 (D): H 8.207 8.207 8.333 -0.126 RESID 86 (K): N 119.760 119.760 119.852 -0.092 RESID 86 (K): HA 4.253 4.253 4.285 -0.032 RESID 86 (K): C 176.336 176.336 176.207 0.129 RESID 86 (K): CA 56.519 56.519 55.419 1.100 RESID 86 (K): CB 33.072 33.072 32.527 0.545 RESID 86 (K): H 7.843 7.843 8.169 -0.326 RESID 87 (L): N 122.086 122.086 122.593 -0.507 RESID 87 (L): HA 4.309 4.309 4.226 0.083 RESID 87 (L): C 176.952 176.952 177.555 -0.603 RESID 87 (L): CA 55.369 55.369 55.506 -0.137 RESID 87 (L): CB 42.407 42.407 42.698 -0.291 RESID 87 (L): H 8.008 8.008 8.358 -0.350 RESID 88 (V): N 122.409 122.409 117.932 4.477 RESID 88 (V): HA 4.374 4.374 4.524 -0.150 RESID 88 (V): C 174.225 174.225 174.349 -0.124 RESID 88 (V): CA 59.992 59.992 59.063 0.929 RESID 88 (V): CB 32.946 32.946 32.882 0.064 RESID 88 (V): H 7.919 7.919 7.949 -0.030 RESID 89 (P): HA 4.370 4.370 4.680 -0.310 RESID 89 (P): C 176.035 176.035 176.815 -0.780 RESID 89 (P): CA 63.592 63.592 62.650 0.942 RESID 89 (P): CB 32.218 32.218 32.342 -0.124 N HA C CA CB H RESID 3 (I): -1.331 -0.016 -1.021 1.528 -0.065 0.036 RESID 4 (E): 1.133 -0.095 0.317 0.542 -0.850 0.038 RESID 5 (R): 1.719 -0.060 -0.122 0.278 -0.136 0.216 RESID 6 (I): 1.221 -0.039 0.053 0.218 0.242 -0.420 RESID 7 (N): -2.496 -0.275 0.301 0.810 -0.386 0.340 RESID 8 (E): 1.006 0.042 -0.899 0.954 0.069 -0.168 RESID 9 (H): -0.888 0.260 ----- -1.367 0.836 -0.487 RESID 10 (T): -0.791 0.545 0.306 0.514 0.418 -1.403 RESID 11 (V): 4.332 -0.083 -1.474 0.535 0.480 0.187 RESID 12 (K): 4.949 0.155 -1.637 -0.398 0.691 0.422 RESID 13 (F): 10.000 0.022 -0.510 -0.294 -0.348 0.087 RESID 14 (Y): 0.551 -0.080 1.351 -0.147 -1.359 -0.525 RESID 15 (M): -1.101 -0.326 -0.346 0.736 1.776 -0.724 RESID 16 (S): -2.949 0.081 0.061 -0.963 1.137 0.600 RESID 17 (Y): -3.137 0.073 0.489 1.829 -0.555 -0.046 RESID 18 (G): 0.962 ----- -0.512 0.673 ----- -0.379 RESID 19 (D): 0.037 -0.120 0.166 0.019 0.003 0.112 RESID 20 (I): -2.081 -0.124 0.410 0.309 0.749 0.039 RESID 21 (E): -0.828 0.308 2.450 0.344 0.198 -0.292 RESID 22 (D): 2.205 -0.044 0.021 0.800 -0.151 0.549 RESID 23 (R): -0.607 -0.039 -0.963 0.060 0.089 -0.348 RESID 24 (G): 0.423 ----- -0.550 0.155 ----- 0.075 RESID 25 (F): -1.863 -0.022 -0.632 -0.266 1.825 -0.678 RESID 26 (D): 3.122 -0.063 0.458 0.634 0.260 0.520 RESID 27 (R): 0.776 -0.217 -1.132 0.377 -0.372 0.264 RESID 28 (E): -0.290 -0.410 -0.185 0.003 0.189 -0.132 RESID 29 (E): -2.251 -0.121 -0.767 -0.087 1.429 -0.661 RESID 30 (I): -3.795 0.049 -2.316 -3.622 -0.674 -1.053 RESID 31 (W): -2.338 -0.197 -0.362 0.572 0.457 0.287 RESID 32 (Y): -0.555 0.208 -0.482 -0.109 2.236 0.128 RESID 33 (N): 1.173 -0.001 0.256 -0.464 0.185 0.437 RESID 34 (R): 0.810 0.263 0.895 -1.995 -0.773 -0.107 RESID 35 (E): 2.592 -0.018 1.432 1.169 0.740 -0.455 RESID 36 (R): 0.288 -0.056 -0.093 1.023 0.113 -0.365 RESID 37 (S): -1.457 0.041 2.672 0.925 -0.537 0.268 RESID 38 (E): -0.011 0.175 -1.090 0.851 -0.249 0.211 RESID 39 (E): 0.654 0.086 0.964 1.661 1.123 0.055 RESID 40 (L): -0.324 -0.040 -1.186 0.691 -1.229 0.333 RESID 41 (F): 1.404 -0.384 -1.249 1.886 0.785 1.191 RESID 42 (W): -2.155 0.015 0.618 -1.304 0.261 -0.399 RESID 43 (E): 1.630 0.199 0.894 0.290 0.021 0.144 RESID 44 (V): 3.528 -0.283 0.851 1.060 0.457 0.778 RESID 45 (M): -1.160 -0.059 0.094 -0.544 0.227 -0.251 RESID 46 (D): -1.633 0.326 ----- -0.282 0.694 -0.536 RESID 47 (E): -1.530 0.026 0.354 -0.651 0.687 -0.358 RESID 48 (V): 4.192 -0.396 ----- 0.463 2.013 -0.152 RESID 49 (H): -1.534 0.372 ----- -2.539 -0.863 0.519 RESID 50 (E): ----- -0.103 ----- -1.269 1.502 ----- RESID 51 (E): 4.335 -0.156 0.249 -0.713 0.573 0.126 RESID 52 (E): 6.056 0.225 -0.853 0.204 -0.903 0.757 RESID 53 (E): 0.360 0.510 -1.613 -2.615 1.565 0.280 RESID 54 (F): 7.920 -0.188 1.234 1.006 1.840 1.013 RESID 55 (A): 3.601 -0.205 -0.719 -0.315 -0.555 0.142 RESID 56 (V): 1.391 0.281 -0.570 -1.338 2.027 0.012 RESID 57 (E): 5.927 0.336 -1.033 -1.293 2.118 0.156 RESID 58 (G): 0.906 ----- -2.042 1.546 ----- 0.239 RESID 59 (P): ----- 0.030 ----- 0.387 -0.209 ----- RESID 60 (L): 0.972 ----- 1.224 -0.178 -0.121 0.417 RESID 61 (W): 0.414 0.175 ----- -0.774 -2.344 0.897 RESID 62 (I): -0.052 ----- -0.056 1.252 -0.186 -0.568 RESID 63 (Q): 1.888 -0.255 0.350 -0.429 -3.040 -0.172 RESID 64 (V): 2.928 -0.214 0.768 0.844 -1.079 -0.002 RESID 65 (Q): 2.012 0.078 -0.067 0.291 -1.156 0.112 RESID 66 (A): 2.178 -0.112 0.658 1.637 -0.716 0.211 RESID 67 (L): 1.059 0.026 -1.159 -0.184 -0.390 -0.266 RESID 68 (D): 0.281 -0.059 0.522 1.412 -0.219 -0.218 RESID 69 (K): ----- 0.250 1.963 0.981 1.177 ----- RESID 70 (G): 4.444 ----- -1.839 -0.085 ----- -0.071 RESID 71 (L): -2.188 -0.076 -0.991 -1.301 -1.054 -0.501 RESID 72 (E): -1.273 -0.041 -0.982 -1.145 1.743 0.266 RESID 73 (I): 4.244 0.053 -0.496 1.016 -0.780 0.047 RESID 74 (I): -1.345 0.049 0.682 1.502 0.019 -0.250 RESID 75 (V): 7.014 -0.615 -0.392 1.750 -2.045 0.026 RESID 76 (T): ----- 0.626 ----- 0.345 -0.477 ----- RESID 77 (K): 4.545 -0.336 ----- 0.398 -1.923 0.083 RESID 78 (A): 0.369 0.163 -1.687 -2.392 0.661 -0.937 RESID 79 (Q): ----- 0.037 ----- -1.419 0.980 ----- RESID 80 (L): ----- 0.486 ----- -0.100 1.809 ----- RESID 81 (S): 7.513 0.352 -0.584 -0.812 1.542 1.369 RESID 82 (K): 2.712 0.373 -1.130 -3.703 0.627 0.270 RESID 83 (D): 3.940 -0.055 0.611 -0.115 1.482 -0.011 RESID 84 (L): 3.027 -0.269 0.450 -0.000 -1.355 0.370 RESID 85 (D): -0.599 0.108 -0.770 -1.355 -0.364 -0.126 RESID 86 (K): -0.092 -0.032 0.129 1.100 0.545 -0.326 RESID 87 (L): -0.507 0.083 -0.603 -0.137 -0.291 -0.350 RESID 88 (V): 4.477 -0.150 -0.124 0.929 0.064 -0.030 RESID 89 (P): ----- -0.310 -0.780 0.942 -0.124 ----- DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 81 Average Difference: -1.150 +/- 2.760 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 89 Average Difference: 0.015 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 77 Average Difference: 0.152 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 88 Average Difference: -0.033 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 84 Average Difference: -0.142 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 81 Average Difference: -0.012 +/- 0.471 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.106 2.846 RESID 2 (E): HA 4.681 4.681 4.873 -0.192 RESID 2 (E): C 174.704 174.704 174.689 0.015 RESID 2 (E): CA 55.866 55.866 55.611 0.255 RESID 2 (E): CB 32.406 32.406 32.889 -0.483 RESID 2 (E): H 8.571 8.571 8.485 0.086 RESID 3 (I): N 121.558 121.558 123.248 -1.690 RESID 3 (I): HA 4.712 4.712 4.706 0.006 RESID 3 (I): C 174.736 174.736 175.814 -1.078 RESID 3 (I): CA 60.277 60.277 58.775 1.502 RESID 3 (I): CB 40.861 40.861 40.780 0.081 RESID 3 (I): H 8.565 8.565 8.556 0.009 RESID 4 (E): N 126.319 126.319 125.699 0.620 RESID 4 (E): HA 4.561 4.561 4.646 -0.085 RESID 4 (E): C 174.708 174.708 174.410 0.298 RESID 4 (E): CA 55.228 55.228 55.086 0.142 RESID 4 (E): CB 33.009 33.009 33.848 -0.839 RESID 4 (E): H 9.153 9.153 9.204 -0.051 RESID 5 (R): N 127.727 127.727 125.345 2.382 RESID 5 (R): HA 4.560 4.560 4.688 -0.128 RESID 5 (R): C 175.807 175.807 175.660 0.147 RESID 5 (R): CA 55.123 55.123 54.485 0.638 RESID 5 (R): CB 29.653 29.653 30.508 -0.855 RESID 5 (R): H 9.002 9.002 8.805 0.197 RESID 6 (I): N 129.149 129.149 126.441 2.708 RESID 6 (I): HA 3.904 3.904 3.945 -0.041 RESID 6 (I): C 176.468 176.468 176.523 -0.055 RESID 6 (I): CA 62.971 62.971 62.564 0.407 RESID 6 (I): CB 38.162 38.162 38.198 -0.036 RESID 6 (I): H 8.030 8.030 8.385 -0.355 RESID 7 (N): N 112.808 112.808 116.515 -3.707 RESID 7 (N): HA 4.559 4.559 4.759 -0.200 RESID 7 (N): C 175.254 175.254 174.386 0.868 RESID 7 (N): CA 52.853 52.853 51.165 1.688 RESID 7 (N): CB 38.275 38.275 38.947 -0.672 RESID 7 (N): H 8.147 8.147 7.864 0.283 RESID 8 (E): N 121.087 121.087 118.938 2.149 RESID 8 (E): HA 4.050 4.050 4.023 0.027 RESID 8 (E): C 176.486 176.486 176.990 -0.504 RESID 8 (E): CA 59.802 59.802 58.488 1.314 RESID 8 (E): CB 29.451 29.451 29.439 0.013 RESID 8 (E): H 8.770 8.770 8.576 0.194 RESID 9 (H): N 113.719 113.719 115.913 -2.194 RESID 9 (H): HA 4.965 4.965 4.806 0.159 RESID 9 (H): CA 55.805 55.805 57.085 -1.280 RESID 9 (H): CB 32.984 32.984 32.421 0.563 RESID 9 (H): H 7.921 7.921 8.462 -0.541 RESID 10 (T): N 116.218 116.218 118.730 -2.512 RESID 10 (T): HA 5.736 5.736 5.015 0.721 RESID 10 (T): C 173.396 173.396 173.841 -0.445 RESID 10 (T): CA 62.820 62.820 64.301 -1.481 RESID 10 (T): CB 71.465 71.465 69.538 1.927 RESID 10 (T): H 7.349 7.349 8.914 -1.565 RESID 11 (V): N 124.880 124.880 120.754 4.126 RESID 11 (V): HA 4.857 4.857 4.763 0.094 RESID 11 (V): C 172.156 172.156 173.573 -1.417 RESID 11 (V): CA 59.876 59.876 59.666 0.210 RESID 11 (V): CB 35.986 35.986 35.630 0.356 RESID 11 (V): H 9.043 9.043 9.152 -0.109 RESID 12 (K): N 124.164 124.164 118.755 5.409 RESID 12 (K): HA 5.584 5.584 5.426 0.158 RESID 12 (K): C 173.380 173.380 174.856 -1.476 RESID 12 (K): CA 54.205 54.205 54.874 -0.669 RESID 12 (K): CB 37.457 37.457 36.857 0.600 RESID 12 (K): H 8.884 8.884 8.854 0.030 RESID 13 (F): N 124.228 124.228 114.152 10.076 RESID 13 (F): HA 5.328 5.328 5.327 0.001 RESID 13 (F): C 172.237 172.237 172.736 -0.499 RESID 13 (F): CA 55.986 55.986 56.241 -0.255 RESID 13 (F): CB 41.916 41.916 42.214 -0.298 RESID 13 (F): H 8.989 8.989 8.896 0.094 RESID 14 (Y): N 121.263 121.263 120.852 0.411 RESID 14 (Y): HA 5.387 5.387 5.490 -0.103 RESID 14 (Y): C 174.713 174.713 173.399 1.314 RESID 14 (Y): CA 55.953 55.953 55.974 -0.021 RESID 14 (Y): CB 41.508 41.508 42.770 -1.262 RESID 14 (Y): H 8.670 8.670 9.188 -0.518 RESID 15 (M): N 124.869 124.869 125.994 -1.125 RESID 15 (M): HA 4.417 4.417 4.659 -0.242 RESID 15 (M): C 173.614 173.614 173.822 -0.208 RESID 15 (M): CA 54.305 54.305 54.706 -0.401 RESID 15 (M): CB 37.439 37.439 35.497 1.942 RESID 15 (M): H 7.927 7.927 8.462 -0.535 RESID 16 (S): N 120.626 120.626 123.258 -2.632 RESID 16 (S): HA 4.396 4.396 4.278 0.118 RESID 16 (S): C 175.508 175.508 175.984 -0.476 RESID 16 (S): CA 57.637 57.637 58.668 -1.031 RESID 16 (S): CB 65.033 65.033 63.776 1.257 RESID 16 (S): H 9.061 9.061 8.544 0.517 RESID 17 (Y): N 119.917 119.917 124.039 -4.122 RESID 17 (Y): HA 4.360 4.360 4.317 0.043 RESID 17 (Y): C 178.684 178.684 178.007 0.677 RESID 17 (Y): CA 61.956 61.956 60.384 1.572 RESID 17 (Y): CB 36.989 36.989 37.727 -0.738 RESID 17 (Y): H 8.411 8.411 8.567 -0.156 RESID 18 (G): N 107.011 107.011 104.700 2.311 RESID 18 (G): C 175.454 175.454 175.559 -0.105 RESID 18 (G): CA 47.446 47.446 45.259 2.187 RESID 18 (G): H 8.534 8.534 8.640 -0.106 RESID 19 (D): N 122.947 122.947 123.431 -0.484 RESID 19 (D): HA 4.392 4.392 4.452 -0.060 RESID 19 (D): C 179.020 179.020 178.002 1.018 RESID 19 (D): CA 57.443 57.443 57.569 -0.126 RESID 19 (D): CB 40.914 40.914 41.096 -0.182 RESID 19 (D): H 7.788 7.788 7.877 -0.089 RESID 20 (I): N 119.114 119.114 119.534 -0.420 RESID 20 (I): HA 3.528 3.528 3.706 -0.178 RESID 20 (I): C 177.939 177.939 177.617 0.322 RESID 20 (I): CA 66.310 66.310 65.615 0.694 RESID 20 (I): CB 38.886 38.886 38.150 0.736 RESID 20 (I): H 7.762 7.762 7.425 0.337 RESID 21 (E): N 119.999 119.999 119.948 0.051 RESID 21 (E): HA 4.582 4.582 4.254 0.328 RESID 21 (E): C 181.888 181.888 178.573 3.315 RESID 21 (E): CA 59.207 59.207 58.913 0.294 RESID 21 (E): CB 29.414 29.414 29.400 0.014 RESID 21 (E): H 8.113 8.113 8.244 -0.131 RESID 22 (D): N 122.667 122.667 120.285 2.382 RESID 22 (D): HA 4.474 4.474 4.465 0.009 RESID 22 (D): C 178.184 178.184 178.513 -0.329 RESID 22 (D): CA 57.335 57.335 56.354 0.981 RESID 22 (D): CB 40.867 40.867 40.967 -0.100 RESID 22 (D): H 8.699 8.699 7.716 0.983 RESID 23 (R): N 116.862 116.862 117.129 -0.267 RESID 23 (R): HA 4.344 4.344 4.292 0.052 RESID 23 (R): C 176.101 176.101 177.028 -0.927 RESID 23 (R): CA 56.652 56.652 56.915 -0.263 RESID 23 (R): CB 30.797 30.797 30.795 0.002 RESID 23 (R): H 7.380 7.380 8.108 -0.728 RESID 24 (G): N 106.318 106.318 105.641 0.677 RESID 24 (G): C 174.117 174.117 174.657 -0.540 RESID 24 (G): CA 45.493 45.493 45.138 0.355 RESID 24 (G): H 8.004 8.004 7.785 0.219 RESID 25 (F): N 118.274 118.274 120.335 -2.061 RESID 25 (F): HA 4.622 4.622 4.617 0.005 RESID 25 (F): C 174.127 174.127 175.035 -0.908 RESID 25 (F): CA 56.930 56.930 57.790 -0.860 RESID 25 (F): CB 41.871 41.871 39.993 1.878 RESID 25 (F): H 7.550 7.550 8.192 -0.642 RESID 26 (D): N 121.320 121.320 118.313 3.007 RESID 26 (D): HA 4.894 4.894 4.942 -0.048 RESID 26 (D): C 177.370 177.370 177.124 0.246 RESID 26 (D): CA 53.107 53.107 52.492 0.615 RESID 26 (D): CB 44.066 44.066 43.792 0.274 RESID 26 (D): H 8.891 8.891 8.457 0.434 RESID 27 (R): N 124.100 124.100 123.639 0.461 RESID 27 (R): HA 3.842 3.842 4.028 -0.186 RESID 27 (R): C 176.201 176.201 177.094 -0.893 RESID 27 (R): CA 59.857 59.857 59.023 0.834 RESID 27 (R): CB 29.675 29.675 30.002 -0.327 RESID 27 (R): H 9.033 9.033 8.807 0.226 RESID 28 (E): N 118.451 118.451 118.228 0.223 RESID 28 (E): HA 4.037 4.037 4.412 -0.375 RESID 28 (E): C 178.889 178.889 179.233 -0.344 RESID 28 (E): CA 59.255 59.255 58.919 0.336 RESID 28 (E): CB 29.450 29.450 29.851 -0.401 RESID 28 (E): H 8.362 8.362 7.823 0.539 RESID 29 (E): N 118.302 118.302 120.626 -2.324 RESID 29 (E): HA 4.085 4.085 4.164 -0.079 RESID 29 (E): C 178.137 178.137 178.921 -0.784 RESID 29 (E): CA 58.960 58.960 59.207 -0.247 RESID 29 (E): CB 30.452 30.452 29.115 1.337 RESID 29 (E): H 7.821 7.821 8.140 -0.319 RESID 30 (I): N 115.456 115.456 118.929 -3.473 RESID 30 (I): HA 3.627 3.627 3.607 0.020 RESID 30 (I): C 176.229 176.229 177.642 -1.413 RESID 30 (I): CA 62.063 62.063 65.635 -3.572 RESID 30 (I): CB 35.940 35.940 36.799 -0.859 RESID 30 (I): H 7.363 7.363 8.313 -0.950 RESID 31 (W): N 116.714 116.714 116.454 0.260 RESID 31 (W): HA 4.150 4.150 4.293 -0.143 RESID 31 (W): C 178.092 178.092 176.719 1.373 RESID 31 (W): CA 59.618 59.618 57.819 1.799 RESID 31 (W): CB 29.628 29.628 29.192 0.436 RESID 31 (W): H 7.410 7.410 7.350 0.060 RESID 32 (Y): N 112.769 112.769 114.607 -1.838 RESID 32 (Y): HA 4.766 4.766 4.717 0.049 RESID 32 (Y): C 175.767 175.767 175.289 0.478 RESID 32 (Y): CA 58.632 58.632 57.628 1.004 RESID 32 (Y): CB 40.222 40.222 39.269 0.953 RESID 32 (Y): H 7.577 7.577 7.277 0.300 RESID 33 (N): N 120.521 120.521 119.791 0.730 RESID 33 (N): HA 5.048 5.048 5.154 -0.106 RESID 33 (N): C 174.851 174.851 175.092 -0.241 RESID 33 (N): CA 52.320 52.320 52.913 -0.593 RESID 33 (N): CB 39.213 39.213 39.638 -0.425 RESID 33 (N): H 8.364 8.364 7.888 0.476 RESID 34 (R): N 126.163 126.163 125.745 0.418 RESID 34 (R): HA 4.185 4.185 3.993 0.192 RESID 34 (R): C 178.509 178.509 177.600 0.909 RESID 34 (R): CA 58.504 58.504 59.519 -1.015 RESID 34 (R): CB 29.493 29.493 29.892 -0.399 RESID 34 (R): H 8.830 8.830 8.894 -0.064 RESID 35 (E): N 118.994 118.994 117.836 1.158 RESID 35 (E): HA 4.160 4.160 4.302 -0.142 RESID 35 (E): C 179.839 179.839 178.378 1.461 RESID 35 (E): CA 60.191 60.191 58.806 1.385 RESID 35 (E): CB 29.433 29.433 28.848 0.585 RESID 35 (E): H 8.380 8.380 8.841 -0.461 RESID 36 (R): N 119.197 119.197 119.609 -0.412 RESID 36 (R): HA 4.400 4.400 4.532 -0.132 RESID 36 (R): C 178.217 178.217 178.540 -0.323 RESID 36 (R): CA 57.394 57.394 56.445 0.949 RESID 36 (R): CB 29.535 29.535 29.814 -0.279 RESID 36 (R): H 7.686 7.686 8.065 -0.379 RESID 37 (S): N 114.607 114.607 116.272 -1.665 RESID 37 (S): HA 3.899 3.899 4.095 -0.196 RESID 37 (S): C 178.298 178.298 176.235 2.063 RESID 37 (S): CA 62.455 62.455 61.872 0.583 RESID 37 (S): CB 62.542 62.542 62.746 -0.204 RESID 37 (S): H 8.282 8.282 8.312 -0.030 RESID 38 (E): N 121.063 121.063 122.408 -1.345 RESID 38 (E): HA 3.756 3.756 4.207 -0.451 RESID 38 (E): C 177.182 177.182 178.731 -1.549 RESID 38 (E): CA 60.298 60.298 59.829 0.469 RESID 38 (E): CB 29.274 29.274 29.573 -0.299 RESID 38 (E): H 7.849 7.849 7.714 0.135 RESID 39 (E): N 119.119 119.119 118.859 0.260 RESID 39 (E): HA 4.229 4.229 4.188 0.041 RESID 39 (E): C 179.781 179.781 178.987 0.794 RESID 39 (E): CA 60.172 60.172 58.738 1.434 RESID 39 (E): CB 30.059 30.059 28.891 1.168 RESID 39 (E): H 7.686 7.686 7.851 -0.165 RESID 40 (L): N 120.164 120.164 120.564 -0.400 RESID 40 (L): HA 3.692 3.692 3.630 0.062 RESID 40 (L): C 177.155 177.155 178.105 -0.950 RESID 40 (L): CA 58.264 58.264 57.865 0.399 RESID 40 (L): CB 40.449 40.449 41.404 -0.955 RESID 40 (L): H 7.739 7.739 7.798 -0.059 RESID 41 (F): N 118.207 118.207 116.800 1.407 RESID 41 (F): HA 3.805 3.805 4.074 -0.269 RESID 41 (F): C 176.387 176.387 177.689 -1.302 RESID 41 (F): CA 61.364 61.364 61.895 -0.531 RESID 41 (F): CB 38.069 38.069 38.255 -0.186 RESID 41 (F): H 7.825 7.825 7.305 0.520 RESID 42 (W): N 117.448 117.448 118.544 -1.096 RESID 42 (W): HA 4.124 4.124 4.134 -0.010 RESID 42 (W): C 179.071 179.071 178.352 0.719 RESID 42 (W): CA 60.079 60.079 61.624 -1.545 RESID 42 (W): CB 29.454 29.454 29.196 0.258 RESID 42 (W): H 8.266 8.266 8.846 -0.580 RESID 43 (E): N 120.573 120.573 119.126 1.447 RESID 43 (E): HA 4.159 4.159 4.044 0.115 RESID 43 (E): C 179.556 179.556 178.764 0.792 RESID 43 (E): CA 60.181 60.181 59.333 0.848 RESID 43 (E): CB 29.502 29.502 29.137 0.365 RESID 43 (E): H 7.918 7.918 7.773 0.145 RESID 44 (V): N 119.502 119.502 116.232 3.270 RESID 44 (V): HA 3.445 3.445 3.491 -0.046 RESID 44 (V): C 178.356 178.356 177.598 0.758 RESID 44 (V): CA 66.390 66.390 65.583 0.807 RESID 44 (V): CB 31.220 31.220 31.209 0.011 RESID 44 (V): H 7.947 7.947 7.225 0.722 RESID 45 (M): N 117.691 117.691 119.344 -1.653 RESID 45 (M): HA 4.118 4.118 4.186 -0.068 RESID 45 (M): C 179.207 179.207 178.517 0.690 RESID 45 (M): CA 56.677 56.677 57.381 -0.704 RESID 45 (M): CB 31.094 31.094 32.100 -1.006 RESID 45 (M): H 7.998 7.998 8.172 -0.174 RESID 46 (D): N 119.109 119.109 120.361 -1.252 RESID 46 (D): HA 4.541 4.541 4.279 0.262 RESID 46 (D): CA 56.942 56.942 57.331 -0.389 RESID 46 (D): CB 41.428 41.428 40.809 0.619 RESID 46 (D): H 7.773 7.773 8.115 -0.342 RESID 47 (E): N 118.018 118.018 118.264 -0.246 RESID 47 (E): HA 4.168 4.168 4.231 -0.063 RESID 47 (E): C 177.957 177.957 177.480 0.477 RESID 47 (E): CA 57.977 57.977 58.416 -0.439 RESID 47 (E): CB 30.403 30.403 29.650 0.753 RESID 47 (E): H 7.608 7.608 7.981 -0.373 RESID 48 (V): N 115.277 115.277 111.452 3.825 RESID 48 (V): HA 4.105 4.105 4.483 -0.378 RESID 48 (V): CA 62.377 62.377 62.034 0.343 RESID 48 (V): CB 33.866 33.866 32.097 1.768 RESID 48 (V): H 7.508 7.508 7.537 -0.029 RESID 49 (H): N 121.222 121.222 122.858 -1.636 RESID 49 (H): HA 4.611 4.611 4.253 0.358 RESID 49 (H): CA 58.000 58.000 60.783 -2.783 RESID 49 (H): CB 29.529 29.529 30.219 -0.690 RESID 49 (H): H 8.099 8.099 7.702 0.397 RESID 50 (E): HA 4.222 4.222 4.343 -0.121 RESID 50 (E): CA 57.629 57.629 58.649 -1.020 RESID 50 (E): CB 30.423 30.423 29.135 1.288 RESID 51 (E): N 119.589 119.589 116.142 3.447 RESID 51 (E): HA 4.234 4.234 4.404 -0.170 RESID 51 (E): C 176.279 176.279 176.385 -0.106 RESID 51 (E): CA 56.547 56.547 57.085 -0.538 RESID 51 (E): CB 30.581 30.581 30.339 0.242 RESID 51 (E): H 8.121 8.121 8.191 -0.070 RESID 52 (E): N 122.410 122.410 118.203 4.207 RESID 52 (E): HA 4.310 4.310 4.482 -0.172 RESID 52 (E): C 176.127 176.127 178.209 -2.082 RESID 52 (E): CA 56.508 56.508 56.590 -0.082 RESID 52 (E): CB 30.565 30.565 30.710 -0.145 RESID 52 (E): H 8.412 8.412 7.946 0.466 RESID 53 (E): N 121.407 121.407 121.130 0.277 RESID 53 (E): HA 4.294 4.294 3.798 0.496 RESID 53 (E): C 176.242 176.242 177.448 -1.206 RESID 53 (E): CA 56.607 56.607 59.181 -2.574 RESID 53 (E): CB 30.439 30.439 28.615 1.824 RESID 53 (E): H 8.361 8.361 8.223 0.138 RESID 54 (F): N 121.128 121.128 118.792 2.336 RESID 54 (F): HA 4.594 4.594 4.349 0.245 RESID 54 (F): C 176.021 176.021 175.478 0.543 RESID 54 (F): CA 57.554 57.554 59.230 -1.676 RESID 54 (F): CB 40.192 40.192 39.500 0.692 RESID 54 (F): H 8.147 8.147 7.873 0.274 RESID 55 (A): N 126.124 126.124 119.630 6.494 RESID 55 (A): HA 4.421 4.421 4.368 0.053 RESID 55 (A): C 177.391 177.391 176.614 0.777 RESID 55 (A): CA 52.373 52.373 51.755 0.618 RESID 55 (A): CB 19.512 19.512 21.243 -1.731 RESID 55 (A): H 8.124 8.124 8.174 -0.050 RESID 56 (V): N 119.019 119.019 122.197 -3.178 RESID 56 (V): HA 4.133 4.133 4.063 0.070 RESID 56 (V): C 176.128 176.128 174.532 1.596 RESID 56 (V): CA 62.306 62.306 62.737 -0.431 RESID 56 (V): CB 33.274 33.274 29.696 3.578 RESID 56 (V): H 7.958 7.958 7.915 0.043 RESID 57 (E): N 124.588 124.588 123.563 1.025 RESID 57 (E): HA 4.495 4.495 4.429 0.066 RESID 57 (E): C 176.082 176.082 175.580 0.502 RESID 57 (E): CA 56.056 56.056 56.086 -0.030 RESID 57 (E): CB 31.303 31.303 30.208 1.095 RESID 57 (E): H 8.413 8.413 8.421 -0.008 RESID 58 (G): N 110.794 110.794 109.402 1.392 RESID 58 (G): C 170.660 170.660 172.211 -1.551 RESID 58 (G): CA 44.857 44.857 44.606 0.251 RESID 58 (G): H 8.040 8.040 7.819 0.221 RESID 59 (P): HA 4.431 4.431 4.434 -0.003 RESID 59 (P): CA 63.088 63.088 62.486 0.602 RESID 59 (P): CB 32.474 32.474 32.451 0.023 RESID 60 (L): N 120.609 120.609 119.870 0.739 RESID 60 (L): C 176.392 176.392 174.889 1.503 RESID 60 (L): CA 53.924 53.924 54.430 -0.506 RESID 60 (L): CB 45.038 45.038 45.303 -0.265 RESID 60 (L): H 8.367 8.367 8.015 0.352 RESID 61 (W): N 124.050 124.050 124.734 -0.684 RESID 61 (W): HA 4.961 4.961 4.868 0.093 RESID 61 (W): CA 56.133 56.133 56.792 -0.659 RESID 61 (W): CB 30.866 30.866 33.260 -2.394 RESID 61 (W): H 9.101 9.101 8.355 0.746 RESID 62 (I): N 121.315 121.315 121.352 -0.037 RESID 62 (I): C 174.576 174.576 174.826 -0.250 RESID 62 (I): CA 60.556 60.556 59.252 1.304 RESID 62 (I): CB 40.639 40.639 41.264 -0.625 RESID 62 (I): H 7.863 7.863 8.530 -0.667 RESID 63 (Q): N 127.300 127.300 125.293 2.007 RESID 63 (Q): HA 4.534 4.534 4.900 -0.366 RESID 63 (Q): C 173.768 173.768 173.500 0.268 RESID 63 (Q): CA 54.409 54.409 54.531 -0.122 RESID 63 (Q): CB 30.309 30.309 33.486 -3.177 RESID 63 (Q): H 8.881 8.881 9.167 -0.286 RESID 64 (V): N 123.414 123.414 121.205 2.209 RESID 64 (V): HA 4.677 4.677 4.975 -0.298 RESID 64 (V): C 174.737 174.737 173.981 0.756 RESID 64 (V): CA 60.965 60.965 59.607 1.358 RESID 64 (V): CB 34.420 34.420 35.270 -0.850 RESID 64 (V): H 8.330 8.330 8.428 -0.098 RESID 65 (Q): N 125.152 125.152 123.439 1.713 RESID 65 (Q): HA 4.751 4.751 4.649 0.102 RESID 65 (Q): C 174.043 174.043 174.110 -0.067 RESID 65 (Q): CA 54.421 54.421 54.266 0.155 RESID 65 (Q): CB 31.956 31.956 33.110 -1.154 RESID 65 (Q): H 8.938 8.938 8.793 0.145 RESID 66 (A): N 127.534 127.534 125.596 1.938 RESID 66 (A): HA 4.636 4.636 4.781 -0.145 RESID 66 (A): C 176.740 176.740 176.074 0.666 RESID 66 (A): CA 52.801 52.801 51.149 1.652 RESID 66 (A): CB 19.346 19.346 20.077 -0.731 RESID 66 (A): H 8.808 8.808 8.615 0.193 RESID 67 (L): N 124.609 124.609 124.210 0.399 RESID 67 (L): HA 4.785 4.785 4.803 -0.018 RESID 67 (L): C 177.190 177.190 177.712 -0.522 RESID 67 (L): CA 53.585 53.585 53.806 -0.221 RESID 67 (L): CB 43.846 43.846 44.577 -0.731 RESID 67 (L): H 8.541 8.541 8.723 -0.182 RESID 68 (D): N 120.713 120.713 119.596 1.117 RESID 68 (D): HA 4.430 4.430 4.467 -0.037 RESID 68 (D): C 177.319 177.319 176.948 0.371 RESID 68 (D): CA 58.090 58.090 56.625 1.465 RESID 68 (D): CB 40.915 40.915 41.103 -0.188 RESID 68 (D): H 8.539 8.539 8.641 -0.102 RESID 69 (K): HA 4.602 4.602 4.583 0.019 RESID 69 (K): C 176.282 176.282 174.403 1.879 RESID 69 (K): CA 55.817 55.817 54.959 0.858 RESID 69 (K): CB 33.563 33.563 32.441 1.122 RESID 70 (G): N 110.325 110.325 105.902 4.423 RESID 70 (G): C 169.572 169.572 171.325 -1.753 RESID 70 (G): CA 45.365 45.365 45.300 0.066 RESID 70 (G): H 6.977 6.977 6.931 0.046 RESID 71 (L): N 116.716 116.716 118.876 -2.160 RESID 71 (L): HA 5.016 5.016 5.085 -0.069 RESID 71 (L): C 174.299 174.299 175.256 -0.957 RESID 71 (L): CA 53.057 53.057 54.221 -1.165 RESID 71 (L): CB 45.892 45.892 46.903 -1.011 RESID 71 (L): H 8.032 8.032 8.402 -0.370 RESID 72 (E): N 120.507 120.507 121.675 -1.168 RESID 72 (E): HA 4.966 4.966 4.969 -0.003 RESID 72 (E): C 174.588 174.588 175.466 -0.878 RESID 72 (E): CA 55.034 55.034 56.029 -0.995 RESID 72 (E): CB 33.392 33.392 31.788 1.604 RESID 72 (E): H 8.739 8.739 8.467 0.272 RESID 73 (I): N 127.226 127.226 123.333 3.893 RESID 73 (I): HA 4.526 4.526 4.506 0.020 RESID 73 (I): C 173.786 173.786 174.357 -0.571 RESID 73 (I): CA 60.428 60.428 59.546 0.882 RESID 73 (I): CB 39.105 39.105 39.567 -0.462 RESID 73 (I): H 8.755 8.755 8.710 0.045 RESID 74 (I): N 126.107 126.107 127.675 -1.568 RESID 74 (I): HA 4.666 4.666 4.661 0.005 RESID 74 (I): C 175.304 175.304 174.837 0.467 RESID 74 (I): CA 60.808 60.808 59.531 1.277 RESID 74 (I): CB 40.432 40.432 40.718 -0.286 RESID 74 (I): H 8.691 8.691 8.979 -0.288 RESID 75 (V): N 128.967 128.967 125.001 3.966 RESID 75 (V): HA 4.605 4.605 5.314 -0.709 RESID 75 (V): C 174.187 174.187 175.261 -1.074 RESID 75 (V): CA 61.420 61.420 60.075 1.345 RESID 75 (V): CB 33.645 33.645 34.816 -1.171 RESID 75 (V): H 9.178 9.178 9.348 -0.170 RESID 76 (T): HA 5.743 5.743 5.103 0.640 RESID 76 (T): CA 59.957 59.957 59.339 0.618 RESID 76 (T): CB 71.833 71.833 72.103 -0.270 RESID 77 (K): N 124.204 124.204 120.949 3.255 RESID 77 (K): HA 4.588 4.588 4.924 -0.336 RESID 77 (K): CA 55.751 55.751 55.127 0.624 RESID 77 (K): CB 33.947 33.947 35.962 -2.015 RESID 77 (K): H 8.688 8.688 8.421 0.267 RESID 78 (A): N 125.102 125.102 122.756 2.346 RESID 78 (A): HA 3.976 3.976 4.167 -0.191 RESID 78 (A): C 176.776 176.776 178.351 -1.575 RESID 78 (A): CA 52.431 52.431 52.242 0.188 RESID 78 (A): CB 19.542 19.542 19.259 0.283 RESID 78 (A): H 8.137 8.137 8.484 -0.347 RESID 79 (Q): HA 4.085 4.085 2.995 1.090 RESID 79 (Q): CA 55.540 55.540 55.029 0.511 RESID 79 (Q): CB 29.617 29.617 26.331 3.286 RESID 80 (L): HA 4.295 4.295 4.091 0.204 RESID 80 (L): CA 55.034 55.034 56.953 -1.919 RESID 80 (L): CB 42.320 42.320 42.494 -0.174 RESID 81 (S): N 116.580 116.580 111.966 4.614 RESID 81 (S): HA 4.291 4.291 4.896 -0.605 RESID 81 (S): C 174.770 174.770 173.691 1.079 RESID 81 (S): CA 58.674 58.674 57.462 1.212 RESID 81 (S): CB 63.931 63.931 63.515 0.416 RESID 81 (S): H 8.214 8.214 8.527 -0.313 RESID 82 (K): N 122.968 122.968 122.127 0.841 RESID 82 (K): HA 4.283 4.283 4.133 0.150 RESID 82 (K): C 176.222 176.222 176.079 0.143 RESID 82 (K): CA 56.542 56.542 58.667 -2.126 RESID 82 (K): CB 32.941 32.941 32.877 0.064 RESID 82 (K): H 8.255 8.255 7.703 0.552 RESID 83 (D): N 120.305 120.305 114.403 5.902 RESID 83 (D): HA 4.546 4.546 4.690 -0.144 RESID 83 (D): C 176.527 176.527 174.550 1.977 RESID 83 (D): CA 54.864 54.864 53.639 1.225 RESID 83 (D): CB 41.156 41.156 43.314 -2.158 RESID 83 (D): H 8.158 8.158 7.819 0.339 RESID 84 (L): N 121.499 121.499 123.043 -1.544 RESID 84 (L): HA 4.183 4.183 4.528 -0.345 RESID 84 (L): C 177.585 177.585 176.721 0.864 RESID 84 (L): CA 56.042 56.042 56.767 -0.725 RESID 84 (L): CB 42.379 42.379 43.462 -1.083 RESID 84 (L): H 7.955 7.955 8.270 -0.315 RESID 85 (D): N 119.668 119.668 120.358 -0.690 RESID 85 (D): HA 4.500 4.500 4.461 0.039 RESID 85 (D): C 176.445 176.445 176.493 -0.048 RESID 85 (D): CA 55.143 55.143 55.335 -0.192 RESID 85 (D): CB 41.116 41.116 41.349 -0.232 RESID 85 (D): H 8.207 8.207 8.527 -0.320 RESID 86 (K): N 119.760 119.760 119.932 -0.172 RESID 86 (K): HA 4.253 4.253 4.473 -0.220 RESID 86 (K): C 176.336 176.336 174.721 1.615 RESID 86 (K): CA 56.519 56.519 55.643 0.876 RESID 86 (K): CB 33.072 33.072 33.600 -0.528 RESID 86 (K): H 7.843 7.843 7.904 -0.061 RESID 87 (L): N 122.086 122.086 120.932 1.154 RESID 87 (L): HA 4.309 4.309 4.658 -0.349 RESID 87 (L): C 176.952 176.952 175.544 1.408 RESID 87 (L): CA 55.369 55.369 54.855 0.514 RESID 87 (L): CB 42.407 42.407 43.868 -1.462 RESID 87 (L): H 8.008 8.008 7.982 0.026 RESID 88 (V): N 122.409 122.409 123.148 -0.739 RESID 88 (V): HA 4.374 4.374 4.698 -0.324 RESID 88 (V): C 174.225 174.225 173.674 0.551 RESID 88 (V): CA 59.992 59.992 59.319 0.673 RESID 88 (V): CB 32.946 32.946 32.119 0.827 RESID 88 (V): H 7.919 7.919 8.332 -0.413 RESID 89 (P): HA 4.370 4.370 4.528 -0.158 RESID 89 (P): C 176.035 176.035 176.832 -0.797 RESID 89 (P): CA 63.592 63.592 63.044 0.548 RESID 89 (P): CB 32.218 32.218 32.253 -0.035 N HA C CA CB H RESID 3 (I): -1.690 0.006 -1.078 1.502 0.081 0.009 RESID 4 (E): 0.620 -0.085 0.298 0.142 -0.839 -0.051 RESID 5 (R): 2.382 -0.128 0.147 0.638 -0.855 0.197 RESID 6 (I): 2.708 -0.041 -0.055 0.407 -0.036 -0.355 RESID 7 (N): -3.707 -0.200 0.868 1.688 -0.672 0.283 RESID 8 (E): 2.149 0.027 -0.504 1.314 0.013 0.194 RESID 9 (H): -2.194 0.159 ----- -1.280 0.563 -0.541 RESID 10 (T): -2.512 0.721 -0.445 -1.481 1.927 -1.565 RESID 11 (V): 4.126 0.094 -1.417 0.210 0.356 -0.109 RESID 12 (K): 5.409 0.158 -1.476 -0.669 0.600 0.030 RESID 13 (F): 10.076 0.001 -0.499 -0.255 -0.298 0.094 RESID 14 (Y): 0.411 -0.103 1.314 -0.021 -1.262 -0.518 RESID 15 (M): -1.125 -0.242 -0.208 -0.401 1.942 -0.535 RESID 16 (S): -2.632 0.118 -0.476 -1.031 1.257 0.517 RESID 17 (Y): -4.122 0.043 0.677 1.572 -0.738 -0.156 RESID 18 (G): 2.311 ----- -0.105 2.187 ----- -0.106 RESID 19 (D): -0.484 -0.060 1.018 -0.126 -0.182 -0.089 RESID 20 (I): -0.420 -0.178 0.322 0.694 0.736 0.337 RESID 21 (E): 0.051 0.328 3.315 0.294 0.014 -0.131 RESID 22 (D): 2.382 0.009 -0.329 0.981 -0.100 0.983 RESID 23 (R): -0.267 0.052 -0.927 -0.263 0.002 -0.728 RESID 24 (G): 0.677 ----- -0.540 0.355 ----- 0.219 RESID 25 (F): -2.061 0.005 -0.908 -0.860 1.878 -0.642 RESID 26 (D): 3.007 -0.048 0.246 0.615 0.274 0.434 RESID 27 (R): 0.461 -0.186 -0.893 0.834 -0.327 0.226 RESID 28 (E): 0.223 -0.375 -0.344 0.336 -0.401 0.539 RESID 29 (E): -2.324 -0.079 -0.784 -0.247 1.337 -0.319 RESID 30 (I): -3.473 0.020 -1.413 -3.572 -0.859 -0.950 RESID 31 (W): 0.260 -0.143 1.373 1.799 0.436 0.060 RESID 32 (Y): -1.838 0.049 0.478 1.004 0.953 0.300 RESID 33 (N): 0.730 -0.106 -0.241 -0.593 -0.425 0.476 RESID 34 (R): 0.418 0.192 0.909 -1.015 -0.399 -0.064 RESID 35 (E): 1.158 -0.142 1.461 1.385 0.585 -0.461 RESID 36 (R): -0.412 -0.132 -0.323 0.949 -0.279 -0.379 RESID 37 (S): -1.665 -0.196 2.063 0.583 -0.204 -0.030 RESID 38 (E): -1.345 -0.451 -1.549 0.469 -0.299 0.135 RESID 39 (E): 0.260 0.041 0.794 1.434 1.168 -0.165 RESID 40 (L): -0.400 0.062 -0.950 0.399 -0.955 -0.059 RESID 41 (F): 1.407 -0.269 -1.302 -0.531 -0.186 0.520 RESID 42 (W): -1.096 -0.010 0.719 -1.545 0.258 -0.580 RESID 43 (E): 1.447 0.115 0.792 0.848 0.365 0.145 RESID 44 (V): 3.270 -0.046 0.758 0.807 0.011 0.722 RESID 45 (M): -1.653 -0.068 0.690 -0.704 -1.006 -0.174 RESID 46 (D): -1.252 0.262 ----- -0.389 0.619 -0.342 RESID 47 (E): -0.246 -0.063 0.477 -0.439 0.753 -0.373 RESID 48 (V): 3.825 -0.378 ----- 0.343 1.768 -0.029 RESID 49 (H): -1.636 0.358 ----- -2.783 -0.690 0.397 RESID 50 (E): ----- -0.121 ----- -1.020 1.288 ----- RESID 51 (E): 3.447 -0.170 -0.106 -0.538 0.242 -0.070 RESID 52 (E): 4.207 -0.172 -2.082 -0.082 -0.145 0.466 RESID 53 (E): 0.277 0.496 -1.206 -2.574 1.824 0.138 RESID 54 (F): 2.336 0.245 0.543 -1.676 0.692 0.274 RESID 55 (A): 6.494 0.053 0.777 0.618 -1.731 -0.050 RESID 56 (V): -3.178 0.070 1.596 -0.431 3.578 0.043 RESID 57 (E): 1.025 0.066 0.502 -0.030 1.095 -0.008 RESID 58 (G): 1.392 ----- -1.551 0.251 ----- 0.221 RESID 59 (P): ----- -0.003 ----- 0.602 0.023 ----- RESID 60 (L): 0.739 ----- 1.503 -0.506 -0.265 0.352 RESID 61 (W): -0.684 0.093 ----- -0.659 -2.394 0.746 RESID 62 (I): -0.037 ----- -0.250 1.304 -0.625 -0.667 RESID 63 (Q): 2.007 -0.366 0.268 -0.122 -3.177 -0.286 RESID 64 (V): 2.209 -0.298 0.756 1.358 -0.850 -0.098 RESID 65 (Q): 1.713 0.102 -0.067 0.155 -1.154 0.145 RESID 66 (A): 1.938 -0.145 0.666 1.652 -0.731 0.193 RESID 67 (L): 0.399 -0.018 -0.522 -0.221 -0.731 -0.182 RESID 68 (D): 1.117 -0.037 0.371 1.465 -0.188 -0.102 RESID 69 (K): ----- 0.019 1.879 0.858 1.122 ----- RESID 70 (G): 4.423 ----- -1.753 0.066 ----- 0.046 RESID 71 (L): -2.160 -0.069 -0.957 -1.165 -1.011 -0.370 RESID 72 (E): -1.168 -0.003 -0.878 -0.995 1.604 0.272 RESID 73 (I): 3.893 0.020 -0.571 0.882 -0.462 0.045 RESID 74 (I): -1.568 0.005 0.467 1.277 -0.286 -0.288 RESID 75 (V): 3.966 -0.709 -1.074 1.345 -1.171 -0.170 RESID 76 (T): ----- 0.640 ----- 0.618 -0.270 ----- RESID 77 (K): 3.255 -0.336 ----- 0.624 -2.015 0.267 RESID 78 (A): 2.346 -0.191 -1.575 0.188 0.283 -0.347 RESID 79 (Q): ----- 1.090 ----- 0.511 3.286 ----- RESID 80 (L): ----- 0.204 ----- -1.919 -0.174 ----- RESID 81 (S): 4.614 -0.605 1.079 1.212 0.416 -0.313 RESID 82 (K): 0.841 0.150 0.143 -2.126 0.064 0.552 RESID 83 (D): 5.902 -0.144 1.977 1.225 -2.158 0.339 RESID 84 (L): -1.544 -0.345 0.864 -0.725 -1.083 -0.315 RESID 85 (D): -0.690 0.039 -0.048 -0.192 -0.232 -0.320 RESID 86 (K): -0.172 -0.220 1.615 0.876 -0.528 -0.061 RESID 87 (L): 1.154 -0.349 1.408 0.514 -1.462 0.026 RESID 88 (V): -0.739 -0.324 0.551 0.673 0.827 -0.413 RESID 89 (P): ----- -0.158 -0.797 0.548 -0.035 ----- DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 81 Average Difference: -0.763 +/- 2.540 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 89 Average Difference: 0.047 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 77 Average Difference: -0.071 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 88 Average Difference: -0.110 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 84 Average Difference: 0.002 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 81 Average Difference: 0.031 +/- 0.401 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 120.894 3.058 RESID 2 (E): HA 4.681 4.681 4.829 -0.148 RESID 2 (E): C 174.704 174.704 174.746 -0.042 RESID 2 (E): CA 55.866 55.866 55.541 0.325 RESID 2 (E): CB 32.406 32.406 33.190 -0.784 RESID 2 (E): H 8.571 8.571 8.527 0.044 RESID 3 (I): N 121.558 121.558 122.795 -1.237 RESID 3 (I): HA 4.712 4.712 4.905 -0.193 RESID 3 (I): C 174.736 174.736 175.698 -0.962 RESID 3 (I): CA 60.277 60.277 58.777 1.500 RESID 3 (I): CB 40.861 40.861 40.687 0.174 RESID 3 (I): H 8.565 8.565 8.510 0.055 RESID 4 (E): N 126.319 126.319 125.719 0.600 RESID 4 (E): HA 4.561 4.561 4.659 -0.098 RESID 4 (E): C 174.708 174.708 174.387 0.321 RESID 4 (E): CA 55.228 55.228 54.877 0.351 RESID 4 (E): CB 33.009 33.009 33.812 -0.803 RESID 4 (E): H 9.153 9.153 9.250 -0.097 RESID 5 (R): N 127.727 127.727 125.701 2.026 RESID 5 (R): HA 4.560 4.560 4.665 -0.105 RESID 5 (R): C 175.807 175.807 175.609 0.198 RESID 5 (R): CA 55.123 55.123 54.572 0.551 RESID 5 (R): CB 29.653 29.653 30.457 -0.804 RESID 5 (R): H 9.002 9.002 8.795 0.207 RESID 6 (I): N 129.149 129.149 126.377 2.772 RESID 6 (I): HA 3.904 3.904 3.898 0.006 RESID 6 (I): C 176.468 176.468 176.556 -0.088 RESID 6 (I): CA 62.971 62.971 62.832 0.139 RESID 6 (I): CB 38.162 38.162 38.049 0.113 RESID 6 (I): H 8.030 8.030 8.375 -0.345 RESID 7 (N): N 112.808 112.808 116.377 -3.569 RESID 7 (N): HA 4.559 4.559 4.828 -0.269 RESID 7 (N): C 175.254 175.254 174.831 0.423 RESID 7 (N): CA 52.853 52.853 52.178 0.675 RESID 7 (N): CB 38.275 38.275 38.958 -0.683 RESID 7 (N): H 8.147 8.147 7.920 0.227 RESID 8 (E): N 121.087 121.087 117.453 3.634 RESID 8 (E): HA 4.050 4.050 4.077 -0.027 RESID 8 (E): C 176.486 176.486 176.259 0.227 RESID 8 (E): CA 59.802 59.802 57.751 2.051 RESID 8 (E): CB 29.451 29.451 29.192 0.259 RESID 8 (E): H 8.770 8.770 8.765 0.005 RESID 9 (H): N 113.719 113.719 114.013 -0.294 RESID 9 (H): HA 4.965 4.965 4.764 0.201 RESID 9 (H): CA 55.805 55.805 56.731 -0.926 RESID 9 (H): CB 32.984 32.984 32.701 0.283 RESID 9 (H): H 7.921 7.921 8.361 -0.440 RESID 10 (T): N 116.218 116.218 119.031 -2.813 RESID 10 (T): HA 5.736 5.736 5.151 0.585 RESID 10 (T): C 173.396 173.396 173.629 -0.233 RESID 10 (T): CA 62.820 62.820 63.909 -1.089 RESID 10 (T): CB 71.465 71.465 69.559 1.905 RESID 10 (T): H 7.349 7.349 8.980 -1.631 RESID 11 (V): N 124.880 124.880 121.342 3.538 RESID 11 (V): HA 4.857 4.857 4.747 0.110 RESID 11 (V): C 172.156 172.156 173.436 -1.280 RESID 11 (V): CA 59.876 59.876 59.825 0.051 RESID 11 (V): CB 35.986 35.986 35.692 0.294 RESID 11 (V): H 9.043 9.043 8.936 0.107 RESID 12 (K): N 124.164 124.164 119.148 5.016 RESID 12 (K): HA 5.584 5.584 5.450 0.134 RESID 12 (K): C 173.380 173.380 174.913 -1.533 RESID 12 (K): CA 54.205 54.205 54.701 -0.496 RESID 12 (K): CB 37.457 37.457 36.846 0.611 RESID 12 (K): H 8.884 8.884 8.873 0.011 RESID 13 (F): N 124.228 124.228 114.209 10.019 RESID 13 (F): HA 5.328 5.328 5.377 -0.049 RESID 13 (F): C 172.237 172.237 172.811 -0.574 RESID 13 (F): CA 55.986 55.986 56.080 -0.094 RESID 13 (F): CB 41.916 41.916 42.254 -0.338 RESID 13 (F): H 8.989 8.989 8.938 0.051 RESID 14 (Y): N 121.263 121.263 121.029 0.234 RESID 14 (Y): HA 5.387 5.387 5.492 -0.105 RESID 14 (Y): C 174.713 174.713 173.451 1.262 RESID 14 (Y): CA 55.953 55.953 55.842 0.112 RESID 14 (Y): CB 41.508 41.508 42.728 -1.220 RESID 14 (Y): H 8.670 8.670 9.208 -0.538 RESID 15 (M): N 124.869 124.869 126.132 -1.263 RESID 15 (M): HA 4.417 4.417 4.649 -0.232 RESID 15 (M): C 173.614 173.614 173.790 -0.176 RESID 15 (M): CA 54.305 54.305 54.661 -0.356 RESID 15 (M): CB 37.439 37.439 35.442 1.997 RESID 15 (M): H 7.927 7.927 8.480 -0.553 RESID 16 (S): N 120.626 120.626 123.280 -2.654 RESID 16 (S): HA 4.396 4.396 4.302 0.094 RESID 16 (S): C 175.508 175.508 175.974 -0.466 RESID 16 (S): CA 57.637 57.637 58.616 -0.979 RESID 16 (S): CB 65.033 65.033 63.804 1.229 RESID 16 (S): H 9.061 9.061 8.543 0.518 RESID 17 (Y): N 119.917 119.917 124.601 -4.684 RESID 17 (Y): HA 4.360 4.360 4.254 0.106 RESID 17 (Y): C 178.684 178.684 178.182 0.502 RESID 17 (Y): CA 61.956 61.956 60.482 1.474 RESID 17 (Y): CB 36.989 36.989 37.643 -0.654 RESID 17 (Y): H 8.411 8.411 8.619 -0.208 RESID 18 (G): N 107.011 107.011 104.949 2.062 RESID 18 (G): C 175.454 175.454 175.721 -0.267 RESID 18 (G): CA 47.446 47.446 45.777 1.669 RESID 18 (G): H 8.534 8.534 8.702 -0.168 RESID 19 (D): N 122.947 122.947 122.486 0.461 RESID 19 (D): HA 4.392 4.392 4.423 -0.031 RESID 19 (D): C 179.020 179.020 178.123 0.897 RESID 19 (D): CA 57.443 57.443 57.471 -0.028 RESID 19 (D): CB 40.914 40.914 41.051 -0.137 RESID 19 (D): H 7.788 7.788 7.979 -0.191 RESID 20 (I): N 119.114 119.114 119.779 -0.665 RESID 20 (I): HA 3.528 3.528 3.665 -0.137 RESID 20 (I): C 177.939 177.939 177.757 0.182 RESID 20 (I): CA 66.310 66.310 64.748 1.562 RESID 20 (I): CB 38.886 38.886 38.197 0.690 RESID 20 (I): H 7.762 7.762 7.540 0.222 RESID 21 (E): N 119.999 119.999 119.824 0.175 RESID 21 (E): HA 4.582 4.582 4.221 0.361 RESID 21 (E): C 181.888 181.888 178.910 2.978 RESID 21 (E): CA 59.207 59.207 58.969 0.237 RESID 21 (E): CB 29.414 29.414 29.454 -0.040 RESID 21 (E): H 8.113 8.113 8.206 -0.093 RESID 22 (D): N 122.667 122.667 119.710 2.957 RESID 22 (D): HA 4.474 4.474 4.474 0.000 RESID 22 (D): C 178.184 178.184 178.218 -0.034 RESID 22 (D): CA 57.335 57.335 56.448 0.887 RESID 22 (D): CB 40.867 40.867 40.955 -0.088 RESID 22 (D): H 8.699 8.699 7.926 0.773 RESID 23 (R): N 116.862 116.862 117.412 -0.550 RESID 23 (R): HA 4.344 4.344 4.350 -0.006 RESID 23 (R): C 176.101 176.101 177.321 -1.220 RESID 23 (R): CA 56.652 56.652 56.746 -0.094 RESID 23 (R): CB 30.797 30.797 30.627 0.170 RESID 23 (R): H 7.380 7.380 7.724 -0.344 RESID 24 (G): N 106.318 106.318 105.803 0.515 RESID 24 (G): C 174.117 174.117 174.822 -0.705 RESID 24 (G): CA 45.493 45.493 45.421 0.072 RESID 24 (G): H 8.004 8.004 7.900 0.104 RESID 25 (F): N 118.274 118.274 120.248 -1.974 RESID 25 (F): HA 4.622 4.622 4.692 -0.070 RESID 25 (F): C 174.127 174.127 174.910 -0.783 RESID 25 (F): CA 56.930 56.930 56.878 0.052 RESID 25 (F): CB 41.871 41.871 39.973 1.898 RESID 25 (F): H 7.550 7.550 8.230 -0.680 RESID 26 (D): N 121.320 121.320 117.909 3.411 RESID 26 (D): HA 4.894 4.894 4.954 -0.060 RESID 26 (D): C 177.370 177.370 177.178 0.192 RESID 26 (D): CA 53.107 53.107 52.517 0.590 RESID 26 (D): CB 44.066 44.066 44.050 0.016 RESID 26 (D): H 8.891 8.891 8.459 0.432 RESID 27 (R): N 124.100 124.100 122.990 1.110 RESID 27 (R): HA 3.842 3.842 4.016 -0.174 RESID 27 (R): C 176.201 176.201 177.333 -1.132 RESID 27 (R): CA 59.857 59.857 59.262 0.595 RESID 27 (R): CB 29.675 29.675 30.197 -0.522 RESID 27 (R): H 9.033 9.033 8.709 0.324 RESID 28 (E): N 118.451 118.451 118.841 -0.390 RESID 28 (E): HA 4.037 4.037 4.523 -0.486 RESID 28 (E): C 178.889 178.889 179.100 -0.211 RESID 28 (E): CA 59.255 59.255 59.110 0.145 RESID 28 (E): CB 29.450 29.450 29.367 0.083 RESID 28 (E): H 8.362 8.362 8.276 0.086 RESID 29 (E): N 118.302 118.302 120.680 -2.378 RESID 29 (E): HA 4.085 4.085 4.223 -0.138 RESID 29 (E): C 178.137 178.137 178.937 -0.800 RESID 29 (E): CA 58.960 58.960 59.098 -0.138 RESID 29 (E): CB 30.452 30.452 29.033 1.419 RESID 29 (E): H 7.821 7.821 8.505 -0.684 RESID 30 (I): N 115.456 115.456 119.327 -3.871 RESID 30 (I): HA 3.627 3.627 3.704 -0.077 RESID 30 (I): C 176.229 176.229 177.918 -1.689 RESID 30 (I): CA 62.063 62.063 65.866 -3.803 RESID 30 (I): CB 35.940 35.940 36.809 -0.870 RESID 30 (I): H 7.363 7.363 8.506 -1.143 RESID 31 (W): N 116.714 116.714 118.215 -1.501 RESID 31 (W): HA 4.150 4.150 4.279 -0.129 RESID 31 (W): C 178.092 178.092 178.342 -0.250 RESID 31 (W): CA 59.618 59.618 59.423 0.195 RESID 31 (W): CB 29.628 29.628 29.097 0.531 RESID 31 (W): H 7.410 7.410 7.298 0.112 RESID 32 (Y): N 112.769 112.769 113.526 -0.757 RESID 32 (Y): HA 4.766 4.766 4.619 0.147 RESID 32 (Y): C 175.767 175.767 176.042 -0.275 RESID 32 (Y): CA 58.632 58.632 58.341 0.291 RESID 32 (Y): CB 40.222 40.222 38.173 2.049 RESID 32 (Y): H 7.577 7.577 7.384 0.193 RESID 33 (N): N 120.521 120.521 119.536 0.985 RESID 33 (N): HA 5.048 5.048 5.056 -0.008 RESID 33 (N): C 174.851 174.851 174.660 0.191 RESID 33 (N): CA 52.320 52.320 52.720 -0.400 RESID 33 (N): CB 39.213 39.213 39.268 -0.055 RESID 33 (N): H 8.364 8.364 7.927 0.437 RESID 34 (R): N 126.163 126.163 125.555 0.608 RESID 34 (R): HA 4.185 4.185 3.933 0.252 RESID 34 (R): C 178.509 178.509 177.962 0.547 RESID 34 (R): CA 58.504 58.504 60.460 -1.956 RESID 34 (R): CB 29.493 29.493 30.413 -0.920 RESID 34 (R): H 8.830 8.830 8.968 -0.138 RESID 35 (E): N 118.994 118.994 116.103 2.891 RESID 35 (E): HA 4.160 4.160 4.237 -0.077 RESID 35 (E): C 179.839 179.839 178.493 1.346 RESID 35 (E): CA 60.191 60.191 59.003 1.188 RESID 35 (E): CB 29.433 29.433 28.742 0.691 RESID 35 (E): H 8.380 8.380 8.820 -0.440 RESID 36 (R): N 119.197 119.197 119.354 -0.157 RESID 36 (R): HA 4.400 4.400 4.551 -0.151 RESID 36 (R): C 178.217 178.217 178.772 -0.555 RESID 36 (R): CA 57.394 57.394 56.736 0.658 RESID 36 (R): CB 29.535 29.535 29.544 -0.009 RESID 36 (R): H 7.686 7.686 8.014 -0.328 RESID 37 (S): N 114.607 114.607 116.521 -1.914 RESID 37 (S): HA 3.899 3.899 4.187 -0.288 RESID 37 (S): C 178.298 178.298 176.361 1.937 RESID 37 (S): CA 62.455 62.455 61.853 0.602 RESID 37 (S): CB 62.542 62.542 62.666 -0.124 RESID 37 (S): H 8.282 8.282 8.250 0.032 RESID 38 (E): N 121.063 121.063 122.378 -1.315 RESID 38 (E): HA 3.756 3.756 4.227 -0.471 RESID 38 (E): C 177.182 177.182 178.784 -1.602 RESID 38 (E): CA 60.298 60.298 59.858 0.440 RESID 38 (E): CB 29.274 29.274 29.615 -0.341 RESID 38 (E): H 7.849 7.849 7.731 0.118 RESID 39 (E): N 119.119 119.119 119.042 0.077 RESID 39 (E): HA 4.229 4.229 4.212 0.017 RESID 39 (E): C 179.781 179.781 179.036 0.745 RESID 39 (E): CA 60.172 60.172 58.862 1.310 RESID 39 (E): CB 30.059 30.059 28.967 1.092 RESID 39 (E): H 7.686 7.686 7.947 -0.261 RESID 40 (L): N 120.164 120.164 120.568 -0.404 RESID 40 (L): HA 3.692 3.692 3.656 0.036 RESID 40 (L): C 177.155 177.155 177.805 -0.650 RESID 40 (L): CA 58.264 58.264 58.291 -0.027 RESID 40 (L): CB 40.449 40.449 41.332 -0.883 RESID 40 (L): H 7.739 7.739 7.869 -0.130 RESID 41 (F): N 118.207 118.207 116.835 1.372 RESID 41 (F): HA 3.805 3.805 4.094 -0.289 RESID 41 (F): C 176.387 176.387 177.680 -1.293 RESID 41 (F): CA 61.364 61.364 61.724 -0.360 RESID 41 (F): CB 38.069 38.069 38.188 -0.119 RESID 41 (F): H 7.825 7.825 7.250 0.575 RESID 42 (W): N 117.448 117.448 118.387 -0.939 RESID 42 (W): HA 4.124 4.124 4.193 -0.069 RESID 42 (W): C 179.071 179.071 178.420 0.651 RESID 42 (W): CA 60.079 60.079 60.906 -0.827 RESID 42 (W): CB 29.454 29.454 29.227 0.227 RESID 42 (W): H 8.266 8.266 8.746 -0.480 RESID 43 (E): N 120.573 120.573 119.512 1.061 RESID 43 (E): HA 4.159 4.159 4.028 0.131 RESID 43 (E): C 179.556 179.556 178.582 0.974 RESID 43 (E): CA 60.181 60.181 59.407 0.774 RESID 43 (E): CB 29.502 29.502 29.073 0.429 RESID 43 (E): H 7.918 7.918 7.765 0.153 RESID 44 (V): N 119.502 119.502 115.572 3.930 RESID 44 (V): HA 3.445 3.445 3.505 -0.060 RESID 44 (V): C 178.356 178.356 177.692 0.664 RESID 44 (V): CA 66.390 66.390 65.373 1.017 RESID 44 (V): CB 31.220 31.220 31.326 -0.106 RESID 44 (V): H 7.947 7.947 7.173 0.774 RESID 45 (M): N 117.691 117.691 118.055 -0.364 RESID 45 (M): HA 4.118 4.118 4.156 -0.038 RESID 45 (M): C 179.207 179.207 179.226 -0.019 RESID 45 (M): CA 56.677 56.677 57.480 -0.803 RESID 45 (M): CB 31.094 31.094 31.207 -0.113 RESID 45 (M): H 7.998 7.998 8.198 -0.200 RESID 46 (D): N 119.109 119.109 121.164 -2.055 RESID 46 (D): HA 4.541 4.541 4.454 0.087 RESID 46 (D): CA 56.942 56.942 57.505 -0.562 RESID 46 (D): CB 41.428 41.428 40.806 0.623 RESID 46 (D): H 7.773 7.773 8.350 -0.577 RESID 47 (E): N 118.018 118.018 119.524 -1.506 RESID 47 (E): HA 4.168 4.168 4.200 -0.032 RESID 47 (E): C 177.957 177.957 177.186 0.771 RESID 47 (E): CA 57.977 57.977 58.135 -0.157 RESID 47 (E): CB 30.403 30.403 29.277 1.126 RESID 47 (E): H 7.608 7.608 8.164 -0.556 RESID 48 (V): N 115.277 115.277 117.195 -1.918 RESID 48 (V): HA 4.105 4.105 4.090 0.015 RESID 48 (V): CA 62.377 62.377 62.550 -0.173 RESID 48 (V): CB 33.866 33.866 32.596 1.270 RESID 48 (V): H 7.508 7.508 7.488 0.020 RESID 49 (H): N 121.222 121.222 122.097 -0.875 RESID 49 (H): HA 4.611 4.611 4.130 0.481 RESID 49 (H): CA 58.000 58.000 60.733 -2.733 RESID 49 (H): CB 29.529 29.529 30.243 -0.714 RESID 49 (H): H 8.099 8.099 8.012 0.087 RESID 50 (E): HA 4.222 4.222 4.264 -0.042 RESID 50 (E): CA 57.629 57.629 58.539 -0.910 RESID 50 (E): CB 30.423 30.423 29.404 1.020 RESID 51 (E): N 119.589 119.589 117.553 2.036 RESID 51 (E): HA 4.234 4.234 3.721 0.513 RESID 51 (E): C 176.279 176.279 177.594 -1.315 RESID 51 (E): CA 56.547 56.547 56.790 -0.243 RESID 51 (E): CB 30.581 30.581 30.770 -0.189 RESID 51 (E): H 8.121 8.121 8.156 -0.035 RESID 52 (E): N 122.410 122.410 121.045 1.365 RESID 52 (E): HA 4.310 4.310 3.777 0.533 RESID 52 (E): C 176.127 176.127 177.773 -1.646 RESID 52 (E): CA 56.508 56.508 59.099 -2.591 RESID 52 (E): CB 30.565 30.565 29.501 1.064 RESID 52 (E): H 8.412 8.412 8.261 0.151 RESID 53 (E): N 121.407 121.407 117.340 4.067 RESID 53 (E): HA 4.294 4.294 3.917 0.377 RESID 53 (E): C 176.242 176.242 177.682 -1.440 RESID 53 (E): CA 56.607 56.607 58.164 -1.557 RESID 53 (E): CB 30.439 30.439 29.052 1.387 RESID 53 (E): H 8.361 8.361 7.791 0.570 RESID 54 (F): N 121.128 121.128 113.106 8.022 RESID 54 (F): HA 4.594 4.594 4.930 -0.336 RESID 54 (F): C 176.021 176.021 174.806 1.215 RESID 54 (F): CA 57.554 57.554 55.685 1.869 RESID 54 (F): CB 40.192 40.192 39.625 0.567 RESID 54 (F): H 8.147 8.147 7.310 0.837 RESID 55 (A): N 126.124 126.124 122.426 3.698 RESID 55 (A): HA 4.421 4.421 4.576 -0.155 RESID 55 (A): C 177.391 177.391 176.240 1.151 RESID 55 (A): CA 52.373 52.373 51.653 0.721 RESID 55 (A): CB 19.512 19.512 21.164 -1.652 RESID 55 (A): H 8.124 8.124 8.144 -0.020 RESID 56 (V): N 119.019 119.019 121.011 -1.992 RESID 56 (V): HA 4.133 4.133 3.978 0.155 RESID 56 (V): C 176.128 176.128 175.010 1.118 RESID 56 (V): CA 62.306 62.306 63.133 -0.827 RESID 56 (V): CB 33.274 33.274 29.529 3.745 RESID 56 (V): H 7.958 7.958 7.824 0.135 RESID 57 (E): N 124.588 124.588 124.381 0.207 RESID 57 (E): HA 4.495 4.495 4.591 -0.096 RESID 57 (E): C 176.082 176.082 175.242 0.840 RESID 57 (E): CA 56.056 56.056 55.971 0.084 RESID 57 (E): CB 31.303 31.303 30.437 0.866 RESID 57 (E): H 8.413 8.413 8.304 0.109 RESID 58 (G): N 110.794 110.794 108.390 2.404 RESID 58 (G): C 170.660 170.660 172.310 -1.650 RESID 58 (G): CA 44.857 44.857 44.693 0.164 RESID 58 (G): H 8.040 8.040 7.969 0.071 RESID 59 (P): HA 4.431 4.431 4.498 -0.067 RESID 59 (P): CA 63.088 63.088 62.493 0.595 RESID 59 (P): CB 32.474 32.474 32.665 -0.191 RESID 60 (L): N 120.609 120.609 119.427 1.182 RESID 60 (L): C 176.392 176.392 175.191 1.201 RESID 60 (L): CA 53.924 53.924 54.117 -0.193 RESID 60 (L): CB 45.038 45.038 45.377 -0.339 RESID 60 (L): H 8.367 8.367 8.040 0.327 RESID 61 (W): N 124.050 124.050 124.512 -0.462 RESID 61 (W): HA 4.961 4.961 4.868 0.093 RESID 61 (W): CA 56.133 56.133 56.697 -0.564 RESID 61 (W): CB 30.866 30.866 33.343 -2.477 RESID 61 (W): H 9.101 9.101 8.324 0.777 RESID 62 (I): N 121.315 121.315 120.786 0.529 RESID 62 (I): C 174.576 174.576 174.755 -0.179 RESID 62 (I): CA 60.556 60.556 59.320 1.236 RESID 62 (I): CB 40.639 40.639 41.214 -0.575 RESID 62 (I): H 7.863 7.863 8.493 -0.630 RESID 63 (Q): N 127.300 127.300 125.152 2.148 RESID 63 (Q): HA 4.534 4.534 4.854 -0.320 RESID 63 (Q): C 173.768 173.768 173.493 0.275 RESID 63 (Q): CA 54.409 54.409 54.905 -0.496 RESID 63 (Q): CB 30.309 30.309 33.330 -3.021 RESID 63 (Q): H 8.881 8.881 9.077 -0.196 RESID 64 (V): N 123.414 123.414 121.212 2.202 RESID 64 (V): HA 4.677 4.677 5.002 -0.325 RESID 64 (V): C 174.737 174.737 174.007 0.730 RESID 64 (V): CA 60.965 60.965 60.503 0.462 RESID 64 (V): CB 34.420 34.420 35.502 -1.081 RESID 64 (V): H 8.330 8.330 8.418 -0.088 RESID 65 (Q): N 125.152 125.152 124.310 0.842 RESID 65 (Q): HA 4.751 4.751 4.713 0.038 RESID 65 (Q): C 174.043 174.043 174.061 -0.018 RESID 65 (Q): CA 54.421 54.421 54.111 0.310 RESID 65 (Q): CB 31.956 31.956 33.108 -1.151 RESID 65 (Q): H 8.938 8.938 8.919 0.019 RESID 66 (A): N 127.534 127.534 124.780 2.754 RESID 66 (A): HA 4.636 4.636 4.777 -0.141 RESID 66 (A): C 176.740 176.740 176.398 0.342 RESID 66 (A): CA 52.801 52.801 51.384 1.417 RESID 66 (A): CB 19.346 19.346 20.355 -1.009 RESID 66 (A): H 8.808 8.808 8.417 0.391 RESID 67 (L): N 124.609 124.609 123.939 0.670 RESID 67 (L): HA 4.785 4.785 4.746 0.039 RESID 67 (L): C 177.190 177.190 178.202 -1.012 RESID 67 (L): CA 53.585 53.585 53.931 -0.346 RESID 67 (L): CB 43.846 43.846 44.026 -0.180 RESID 67 (L): H 8.541 8.541 8.871 -0.330 RESID 68 (D): N 120.713 120.713 120.702 0.011 RESID 68 (D): HA 4.430 4.430 4.469 -0.039 RESID 68 (D): C 177.319 177.319 176.343 0.976 RESID 68 (D): CA 58.090 58.090 56.606 1.484 RESID 68 (D): CB 40.915 40.915 41.143 -0.228 RESID 68 (D): H 8.539 8.539 8.743 -0.204 RESID 69 (K): HA 4.602 4.602 4.358 0.244 RESID 69 (K): C 176.282 176.282 174.281 2.001 RESID 69 (K): CA 55.817 55.817 54.892 0.925 RESID 69 (K): CB 33.563 33.563 32.703 0.860 RESID 70 (G): N 110.325 110.325 105.949 4.376 RESID 70 (G): C 169.572 169.572 171.376 -1.804 RESID 70 (G): CA 45.365 45.365 45.433 -0.068 RESID 70 (G): H 6.977 6.977 7.080 -0.103 RESID 71 (L): N 116.716 116.716 118.772 -2.056 RESID 71 (L): HA 5.016 5.016 5.109 -0.093 RESID 71 (L): C 174.299 174.299 175.195 -0.896 RESID 71 (L): CA 53.057 53.057 54.435 -1.379 RESID 71 (L): CB 45.892 45.892 46.962 -1.070 RESID 71 (L): H 8.032 8.032 8.502 -0.470 RESID 72 (E): N 120.507 120.507 121.701 -1.194 RESID 72 (E): HA 4.966 4.966 5.045 -0.079 RESID 72 (E): C 174.588 174.588 175.481 -0.893 RESID 72 (E): CA 55.034 55.034 55.929 -0.895 RESID 72 (E): CB 33.392 33.392 31.851 1.541 RESID 72 (E): H 8.739 8.739 8.612 0.127 RESID 73 (I): N 127.226 127.226 123.993 3.233 RESID 73 (I): HA 4.526 4.526 4.502 0.024 RESID 73 (I): C 173.786 173.786 174.381 -0.595 RESID 73 (I): CA 60.428 60.428 59.590 0.838 RESID 73 (I): CB 39.105 39.105 39.359 -0.255 RESID 73 (I): H 8.755 8.755 8.829 -0.074 RESID 74 (I): N 126.107 126.107 128.311 -2.204 RESID 74 (I): HA 4.666 4.666 4.644 0.022 RESID 74 (I): C 175.304 175.304 174.868 0.436 RESID 74 (I): CA 60.808 60.808 59.429 1.379 RESID 74 (I): CB 40.432 40.432 40.412 0.020 RESID 74 (I): H 8.691 8.691 9.012 -0.321 RESID 75 (V): N 128.967 128.967 121.374 7.593 RESID 75 (V): HA 4.605 4.605 5.400 -0.795 RESID 75 (V): C 174.187 174.187 174.758 -0.571 RESID 75 (V): CA 61.420 61.420 59.284 2.136 RESID 75 (V): CB 33.645 33.645 35.798 -2.153 RESID 75 (V): H 9.178 9.178 9.308 -0.130 RESID 76 (T): HA 5.743 5.743 5.114 0.629 RESID 76 (T): CA 59.957 59.957 59.776 0.181 RESID 76 (T): CB 71.833 71.833 72.096 -0.263 RESID 77 (K): N 124.204 124.204 119.906 4.298 RESID 77 (K): HA 4.588 4.588 4.929 -0.341 RESID 77 (K): CA 55.751 55.751 55.035 0.716 RESID 77 (K): CB 33.947 33.947 35.965 -2.018 RESID 77 (K): H 8.688 8.688 8.567 0.121 RESID 78 (A): N 125.102 125.102 123.247 1.855 RESID 78 (A): HA 3.976 3.976 3.994 -0.018 RESID 78 (A): C 176.776 176.776 179.027 -2.251 RESID 78 (A): CA 52.431 52.431 54.205 -1.774 RESID 78 (A): CB 19.542 19.542 18.800 0.742 RESID 78 (A): H 8.137 8.137 9.081 -0.944 RESID 79 (Q): HA 4.085 4.085 3.983 0.102 RESID 79 (Q): CA 55.540 55.540 57.831 -2.291 RESID 79 (Q): CB 29.617 29.617 27.932 1.685 RESID 80 (L): HA 4.295 4.295 3.909 0.386 RESID 80 (L): CA 55.034 55.034 56.315 -1.281 RESID 80 (L): CB 42.320 42.320 42.363 -0.043 RESID 81 (S): N 116.580 116.580 110.326 6.254 RESID 81 (S): HA 4.291 4.291 4.494 -0.203 RESID 81 (S): C 174.770 174.770 174.348 0.422 RESID 81 (S): CA 58.674 58.674 57.494 1.180 RESID 81 (S): CB 63.931 63.931 63.193 0.738 RESID 81 (S): H 8.214 8.214 7.743 0.471 RESID 82 (K): N 122.968 122.968 121.467 1.501 RESID 82 (K): HA 4.283 4.283 4.017 0.266 RESID 82 (K): C 176.222 176.222 176.884 -0.662 RESID 82 (K): CA 56.542 56.542 58.959 -2.417 RESID 82 (K): CB 32.941 32.941 32.654 0.287 RESID 82 (K): H 8.255 8.255 8.125 0.130 RESID 83 (D): N 120.305 120.305 114.850 5.455 RESID 83 (D): HA 4.546 4.546 4.542 0.004 RESID 83 (D): C 176.527 176.527 177.298 -0.771 RESID 83 (D): CA 54.864 54.864 54.362 0.502 RESID 83 (D): CB 41.156 41.156 41.641 -0.485 RESID 83 (D): H 8.158 8.158 8.132 0.026 RESID 84 (L): N 121.499 121.499 118.630 2.869 RESID 84 (L): HA 4.183 4.183 3.949 0.234 RESID 84 (L): C 177.585 177.585 176.105 1.480 RESID 84 (L): CA 56.042 56.042 56.422 -0.380 RESID 84 (L): CB 42.379 42.379 41.077 1.302 RESID 84 (L): H 7.955 7.955 8.376 -0.421 RESID 85 (D): N 119.668 119.668 119.922 -0.254 RESID 85 (D): HA 4.500 4.500 4.481 0.019 RESID 85 (D): C 176.445 176.445 176.648 -0.203 RESID 85 (D): CA 55.143 55.143 55.517 -0.374 RESID 85 (D): CB 41.116 41.116 41.289 -0.173 RESID 85 (D): H 8.207 8.207 7.918 0.289 RESID 86 (K): N 119.760 119.760 119.102 0.658 RESID 86 (K): HA 4.253 4.253 4.272 -0.019 RESID 86 (K): C 176.336 176.336 176.048 0.288 RESID 86 (K): CA 56.519 56.519 56.631 -0.112 RESID 86 (K): CB 33.072 33.072 33.030 0.042 RESID 86 (K): H 7.843 7.843 8.208 -0.365 RESID 87 (L): N 122.086 122.086 121.652 0.434 RESID 87 (L): HA 4.309 4.309 4.657 -0.348 RESID 87 (L): C 176.952 176.952 175.889 1.063 RESID 87 (L): CA 55.369 55.369 53.802 1.567 RESID 87 (L): CB 42.407 42.407 44.737 -2.330 RESID 87 (L): H 8.008 8.008 8.003 0.005 RESID 88 (V): N 122.409 122.409 120.585 1.824 RESID 88 (V): HA 4.374 4.374 4.371 0.003 RESID 88 (V): C 174.225 174.225 174.580 -0.355 RESID 88 (V): CA 59.992 59.992 61.218 -1.226 RESID 88 (V): CB 32.946 32.946 31.482 1.464 RESID 88 (V): H 7.919 7.919 8.256 -0.337 RESID 89 (P): HA 4.370 4.370 4.501 -0.131 RESID 89 (P): C 176.035 176.035 175.987 0.048 RESID 89 (P): CA 63.592 63.592 63.211 0.382 RESID 89 (P): CB 32.218 32.218 32.141 0.077 N HA C CA CB H RESID 3 (I): -1.237 -0.193 -0.962 1.500 0.174 0.055 RESID 4 (E): 0.600 -0.098 0.321 0.351 -0.803 -0.097 RESID 5 (R): 2.026 -0.105 0.198 0.551 -0.804 0.207 RESID 6 (I): 2.772 0.006 -0.088 0.139 0.113 -0.345 RESID 7 (N): -3.569 -0.269 0.423 0.675 -0.683 0.227 RESID 8 (E): 3.634 -0.027 0.227 2.051 0.259 0.005 RESID 9 (H): -0.294 0.201 ----- -0.926 0.283 -0.440 RESID 10 (T): -2.813 0.585 -0.233 -1.089 1.905 -1.631 RESID 11 (V): 3.538 0.110 -1.280 0.051 0.294 0.107 RESID 12 (K): 5.016 0.134 -1.533 -0.496 0.611 0.011 RESID 13 (F): 10.019 -0.049 -0.574 -0.094 -0.338 0.051 RESID 14 (Y): 0.234 -0.105 1.262 0.112 -1.220 -0.538 RESID 15 (M): -1.263 -0.232 -0.176 -0.356 1.997 -0.553 RESID 16 (S): -2.654 0.094 -0.466 -0.979 1.229 0.518 RESID 17 (Y): -4.684 0.106 0.502 1.474 -0.654 -0.208 RESID 18 (G): 2.062 ----- -0.267 1.669 ----- -0.168 RESID 19 (D): 0.461 -0.031 0.897 -0.028 -0.137 -0.191 RESID 20 (I): -0.665 -0.137 0.182 1.562 0.690 0.222 RESID 21 (E): 0.175 0.361 2.978 0.237 -0.040 -0.093 RESID 22 (D): 2.957 0.000 -0.034 0.887 -0.088 0.773 RESID 23 (R): -0.550 -0.006 -1.220 -0.094 0.170 -0.344 RESID 24 (G): 0.515 ----- -0.705 0.072 ----- 0.104 RESID 25 (F): -1.974 -0.070 -0.783 0.052 1.898 -0.680 RESID 26 (D): 3.411 -0.060 0.192 0.590 0.016 0.432 RESID 27 (R): 1.110 -0.174 -1.132 0.595 -0.522 0.324 RESID 28 (E): -0.390 -0.486 -0.211 0.145 0.083 0.086 RESID 29 (E): -2.378 -0.138 -0.800 -0.138 1.419 -0.684 RESID 30 (I): -3.871 -0.077 -1.689 -3.803 -0.870 -1.143 RESID 31 (W): -1.501 -0.129 -0.250 0.195 0.531 0.112 RESID 32 (Y): -0.757 0.147 -0.275 0.291 2.049 0.193 RESID 33 (N): 0.985 -0.008 0.191 -0.400 -0.055 0.437 RESID 34 (R): 0.608 0.252 0.547 -1.956 -0.920 -0.138 RESID 35 (E): 2.891 -0.077 1.346 1.188 0.691 -0.440 RESID 36 (R): -0.157 -0.151 -0.555 0.658 -0.009 -0.328 RESID 37 (S): -1.914 -0.288 1.937 0.602 -0.124 0.032 RESID 38 (E): -1.315 -0.471 -1.602 0.440 -0.341 0.118 RESID 39 (E): 0.077 0.017 0.745 1.310 1.092 -0.261 RESID 40 (L): -0.404 0.036 -0.650 -0.027 -0.883 -0.130 RESID 41 (F): 1.372 -0.289 -1.293 -0.360 -0.119 0.575 RESID 42 (W): -0.939 -0.069 0.651 -0.827 0.227 -0.480 RESID 43 (E): 1.061 0.131 0.974 0.774 0.429 0.153 RESID 44 (V): 3.930 -0.060 0.664 1.017 -0.106 0.774 RESID 45 (M): -0.364 -0.038 -0.019 -0.803 -0.113 -0.200 RESID 46 (D): -2.055 0.087 ----- -0.562 0.623 -0.577 RESID 47 (E): -1.506 -0.032 0.771 -0.157 1.126 -0.556 RESID 48 (V): -1.918 0.015 ----- -0.173 1.270 0.020 RESID 49 (H): -0.875 0.481 ----- -2.733 -0.714 0.087 RESID 50 (E): ----- -0.042 ----- -0.910 1.020 ----- RESID 51 (E): 2.036 0.513 -1.315 -0.243 -0.189 -0.035 RESID 52 (E): 1.365 0.533 -1.646 -2.591 1.064 0.151 RESID 53 (E): 4.067 0.377 -1.440 -1.557 1.387 0.570 RESID 54 (F): 8.022 -0.336 1.215 1.869 0.567 0.837 RESID 55 (A): 3.698 -0.155 1.151 0.721 -1.652 -0.020 RESID 56 (V): -1.992 0.155 1.118 -0.827 3.745 0.135 RESID 57 (E): 0.207 -0.096 0.840 0.084 0.866 0.109 RESID 58 (G): 2.404 ----- -1.650 0.164 ----- 0.071 RESID 59 (P): ----- -0.067 ----- 0.595 -0.191 ----- RESID 60 (L): 1.182 ----- 1.201 -0.193 -0.339 0.327 RESID 61 (W): -0.462 0.093 ----- -0.564 -2.477 0.777 RESID 62 (I): 0.529 ----- -0.179 1.236 -0.575 -0.630 RESID 63 (Q): 2.148 -0.320 0.275 -0.496 -3.021 -0.196 RESID 64 (V): 2.202 -0.325 0.730 0.462 -1.081 -0.088 RESID 65 (Q): 0.842 0.038 -0.018 0.310 -1.151 0.019 RESID 66 (A): 2.754 -0.141 0.342 1.417 -1.009 0.391 RESID 67 (L): 0.670 0.039 -1.012 -0.346 -0.180 -0.330 RESID 68 (D): 0.011 -0.039 0.976 1.484 -0.228 -0.204 RESID 69 (K): ----- 0.244 2.001 0.925 0.860 ----- RESID 70 (G): 4.376 ----- -1.804 -0.068 ----- -0.103 RESID 71 (L): -2.056 -0.093 -0.896 -1.379 -1.070 -0.470 RESID 72 (E): -1.194 -0.079 -0.893 -0.895 1.541 0.127 RESID 73 (I): 3.233 0.024 -0.595 0.838 -0.255 -0.074 RESID 74 (I): -2.204 0.022 0.436 1.379 0.020 -0.321 RESID 75 (V): 7.593 -0.795 -0.571 2.136 -2.153 -0.130 RESID 76 (T): ----- 0.629 ----- 0.181 -0.263 ----- RESID 77 (K): 4.298 -0.341 ----- 0.716 -2.018 0.121 RESID 78 (A): 1.855 -0.018 -2.251 -1.774 0.742 -0.944 RESID 79 (Q): ----- 0.102 ----- -2.291 1.685 ----- RESID 80 (L): ----- 0.386 ----- -1.281 -0.043 ----- RESID 81 (S): 6.254 -0.203 0.422 1.180 0.738 0.471 RESID 82 (K): 1.501 0.266 -0.662 -2.417 0.287 0.130 RESID 83 (D): 5.455 0.004 -0.771 0.502 -0.485 0.026 RESID 84 (L): 2.869 0.234 1.480 -0.380 1.302 -0.421 RESID 85 (D): -0.254 0.019 -0.203 -0.374 -0.173 0.289 RESID 86 (K): 0.658 -0.019 0.288 -0.112 0.042 -0.365 RESID 87 (L): 0.434 -0.348 1.063 1.567 -2.330 0.005 RESID 88 (V): 1.824 0.003 -0.355 -1.226 1.464 -0.337 RESID 89 (P): ----- -0.131 0.048 0.382 0.077 ----- DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 81 Average Difference: -0.948 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 89 Average Difference: 0.037 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 77 Average Difference: 0.059 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 88 Average Difference: -0.020 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 84 Average Difference: -0.064 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 81 Average Difference: 0.058 +/- 0.422 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.664 2.288 RESID 2 (E): HA 4.681 4.681 4.838 -0.157 RESID 2 (E): C 174.704 174.704 175.711 -1.007 RESID 2 (E): CA 55.866 55.866 55.096 0.770 RESID 2 (E): CB 32.406 32.406 29.792 2.614 RESID 2 (E): H 8.571 8.571 8.751 -0.180 RESID 3 (I): N 121.558 121.558 122.862 -1.304 RESID 3 (I): HA 4.712 4.712 4.386 0.326 RESID 3 (I): C 174.736 174.736 176.752 -2.016 RESID 3 (I): CA 60.277 60.277 60.824 -0.547 RESID 3 (I): CB 40.861 40.861 38.100 2.761 RESID 3 (I): H 8.565 8.565 8.322 0.243 RESID 4 (E): N 126.319 126.319 126.134 0.185 RESID 4 (E): HA 4.561 4.561 4.637 -0.076 RESID 4 (E): C 174.708 174.708 174.522 0.186 RESID 4 (E): CA 55.228 55.228 54.843 0.385 RESID 4 (E): CB 33.009 33.009 33.640 -0.631 RESID 4 (E): H 9.153 9.153 8.974 0.179 RESID 5 (R): N 127.727 127.727 125.883 1.844 RESID 5 (R): HA 4.560 4.560 4.635 -0.075 RESID 5 (R): C 175.807 175.807 176.341 -0.534 RESID 5 (R): CA 55.123 55.123 54.657 0.466 RESID 5 (R): CB 29.653 29.653 29.711 -0.058 RESID 5 (R): H 9.002 9.002 8.815 0.187 RESID 6 (I): N 129.149 129.149 126.590 2.559 RESID 6 (I): HA 3.904 3.904 3.820 0.084 RESID 6 (I): C 176.468 176.468 176.526 -0.058 RESID 6 (I): CA 62.971 62.971 62.965 0.006 RESID 6 (I): CB 38.162 38.162 37.708 0.454 RESID 6 (I): H 8.030 8.030 8.467 -0.437 RESID 7 (N): N 112.808 112.808 115.874 -3.066 RESID 7 (N): HA 4.559 4.559 4.798 -0.239 RESID 7 (N): C 175.254 175.254 173.693 1.561 RESID 7 (N): CA 52.853 52.853 51.867 0.986 RESID 7 (N): CB 38.275 38.275 39.237 -0.962 RESID 7 (N): H 8.147 8.147 7.716 0.431 RESID 8 (E): N 121.087 121.087 116.264 4.823 RESID 8 (E): HA 4.050 4.050 4.089 -0.039 RESID 8 (E): C 176.486 176.486 176.184 0.302 RESID 8 (E): CA 59.802 59.802 57.112 2.690 RESID 8 (E): CB 29.451 29.451 29.247 0.204 RESID 8 (E): H 8.770 8.770 8.644 0.126 RESID 9 (H): N 113.719 113.719 116.300 -2.581 RESID 9 (H): HA 4.965 4.965 4.747 0.218 RESID 9 (H): CA 55.805 55.805 57.115 -1.310 RESID 9 (H): CB 32.984 32.984 32.879 0.105 RESID 9 (H): H 7.921 7.921 8.342 -0.421 RESID 10 (T): N 116.218 116.218 118.779 -2.561 RESID 10 (T): HA 5.736 5.736 4.950 0.786 RESID 10 (T): C 173.396 173.396 173.728 -0.332 RESID 10 (T): CA 62.820 62.820 64.463 -1.643 RESID 10 (T): CB 71.465 71.465 69.500 1.965 RESID 10 (T): H 7.349 7.349 9.050 -1.701 RESID 11 (V): N 124.880 124.880 120.910 3.970 RESID 11 (V): HA 4.857 4.857 5.010 -0.153 RESID 11 (V): C 172.156 172.156 173.662 -1.506 RESID 11 (V): CA 59.876 59.876 58.908 0.968 RESID 11 (V): CB 35.986 35.986 35.093 0.893 RESID 11 (V): H 9.043 9.043 8.893 0.150 RESID 12 (K): N 124.164 124.164 119.476 4.688 RESID 12 (K): HA 5.584 5.584 5.374 0.210 RESID 12 (K): C 173.380 173.380 174.900 -1.520 RESID 12 (K): CA 54.205 54.205 54.543 -0.338 RESID 12 (K): CB 37.457 37.457 36.844 0.613 RESID 12 (K): H 8.884 8.884 8.353 0.531 RESID 13 (F): N 124.228 124.228 113.951 10.277 RESID 13 (F): HA 5.328 5.328 5.494 -0.166 RESID 13 (F): C 172.237 172.237 173.053 -0.816 RESID 13 (F): CA 55.986 55.986 55.965 0.021 RESID 13 (F): CB 41.916 41.916 42.101 -0.185 RESID 13 (F): H 8.989 8.989 8.768 0.221 RESID 14 (Y): N 121.263 121.263 122.558 -1.295 RESID 14 (Y): HA 5.387 5.387 5.298 0.089 RESID 14 (Y): C 174.713 174.713 173.843 0.870 RESID 14 (Y): CA 55.953 55.953 55.979 -0.026 RESID 14 (Y): CB 41.508 41.508 42.022 -0.514 RESID 14 (Y): H 8.670 8.670 8.867 -0.197 RESID 15 (M): N 124.869 124.869 126.670 -1.801 RESID 15 (M): HA 4.417 4.417 4.704 -0.287 RESID 15 (M): C 173.614 173.614 173.688 -0.074 RESID 15 (M): CA 54.305 54.305 54.410 -0.104 RESID 15 (M): CB 37.439 37.439 35.686 1.753 RESID 15 (M): H 7.927 7.927 8.607 -0.680 RESID 16 (S): N 120.626 120.626 123.208 -2.582 RESID 16 (S): HA 4.396 4.396 4.275 0.121 RESID 16 (S): C 175.508 175.508 176.014 -0.506 RESID 16 (S): CA 57.637 57.637 58.672 -1.035 RESID 16 (S): CB 65.033 65.033 63.817 1.216 RESID 16 (S): H 9.061 9.061 8.442 0.619 RESID 17 (Y): N 119.917 119.917 124.391 -4.474 RESID 17 (Y): HA 4.360 4.360 4.277 0.083 RESID 17 (Y): C 178.684 178.684 178.172 0.512 RESID 17 (Y): CA 61.956 61.956 60.477 1.479 RESID 17 (Y): CB 36.989 36.989 37.664 -0.676 RESID 17 (Y): H 8.411 8.411 8.585 -0.174 RESID 18 (G): N 107.011 107.011 104.707 2.304 RESID 18 (G): C 175.454 175.454 175.718 -0.264 RESID 18 (G): CA 47.446 47.446 45.678 1.768 RESID 18 (G): H 8.534 8.534 8.705 -0.171 RESID 19 (D): N 122.947 122.947 122.647 0.300 RESID 19 (D): HA 4.392 4.392 4.457 -0.065 RESID 19 (D): C 179.020 179.020 178.041 0.979 RESID 19 (D): CA 57.443 57.443 57.444 -0.001 RESID 19 (D): CB 40.914 40.914 41.076 -0.162 RESID 19 (D): H 7.788 7.788 8.005 -0.217 RESID 20 (I): N 119.114 119.114 120.095 -0.981 RESID 20 (I): HA 3.528 3.528 3.750 -0.222 RESID 20 (I): C 177.939 177.939 177.933 0.006 RESID 20 (I): CA 66.310 66.310 65.010 1.300 RESID 20 (I): CB 38.886 38.886 38.103 0.783 RESID 20 (I): H 7.762 7.762 7.551 0.211 RESID 21 (E): N 119.999 119.999 119.579 0.420 RESID 21 (E): HA 4.582 4.582 4.210 0.372 RESID 21 (E): C 181.888 181.888 178.964 2.924 RESID 21 (E): CA 59.207 59.207 59.005 0.202 RESID 21 (E): CB 29.414 29.414 29.453 -0.039 RESID 21 (E): H 8.113 8.113 8.324 -0.211 RESID 22 (D): N 122.667 122.667 119.745 2.922 RESID 22 (D): HA 4.474 4.474 4.471 0.003 RESID 22 (D): C 178.184 178.184 178.318 -0.134 RESID 22 (D): CA 57.335 57.335 56.355 0.980 RESID 22 (D): CB 40.867 40.867 41.007 -0.140 RESID 22 (D): H 8.699 8.699 7.722 0.977 RESID 23 (R): N 116.862 116.862 117.146 -0.284 RESID 23 (R): HA 4.344 4.344 4.315 0.029 RESID 23 (R): C 176.101 176.101 176.829 -0.728 RESID 23 (R): CA 56.652 56.652 56.711 -0.059 RESID 23 (R): CB 30.797 30.797 30.715 0.082 RESID 23 (R): H 7.380 7.380 8.178 -0.798 RESID 24 (G): N 106.318 106.318 105.782 0.536 RESID 24 (G): C 174.117 174.117 174.546 -0.429 RESID 24 (G): CA 45.493 45.493 45.259 0.234 RESID 24 (G): H 8.004 8.004 7.778 0.226 RESID 25 (F): N 118.274 118.274 120.121 -1.847 RESID 25 (F): HA 4.622 4.622 4.687 -0.065 RESID 25 (F): C 174.127 174.127 174.883 -0.756 RESID 25 (F): CA 56.930 56.930 57.374 -0.444 RESID 25 (F): CB 41.871 41.871 40.044 1.827 RESID 25 (F): H 7.550 7.550 8.230 -0.680 RESID 26 (D): N 121.320 121.320 117.696 3.624 RESID 26 (D): HA 4.894 4.894 4.950 -0.056 RESID 26 (D): C 177.370 177.370 177.127 0.243 RESID 26 (D): CA 53.107 53.107 52.694 0.413 RESID 26 (D): CB 44.066 44.066 44.066 -0.000 RESID 26 (D): H 8.891 8.891 8.441 0.450 RESID 27 (R): N 124.100 124.100 122.807 1.293 RESID 27 (R): HA 3.842 3.842 4.017 -0.175 RESID 27 (R): C 176.201 176.201 177.500 -1.299 RESID 27 (R): CA 59.857 59.857 59.211 0.646 RESID 27 (R): CB 29.675 29.675 30.194 -0.519 RESID 27 (R): H 9.033 9.033 8.699 0.334 RESID 28 (E): N 118.451 118.451 118.753 -0.302 RESID 28 (E): HA 4.037 4.037 4.470 -0.433 RESID 28 (E): C 178.889 178.889 179.213 -0.324 RESID 28 (E): CA 59.255 59.255 59.068 0.187 RESID 28 (E): CB 29.450 29.450 29.278 0.172 RESID 28 (E): H 8.362 8.362 8.529 -0.167 RESID 29 (E): N 118.302 118.302 120.621 -2.319 RESID 29 (E): HA 4.085 4.085 4.215 -0.130 RESID 29 (E): C 178.137 178.137 178.810 -0.673 RESID 29 (E): CA 58.960 58.960 59.069 -0.109 RESID 29 (E): CB 30.452 30.452 28.983 1.469 RESID 29 (E): H 7.821 7.821 8.469 -0.648 RESID 30 (I): N 115.456 115.456 119.154 -3.698 RESID 30 (I): HA 3.627 3.627 3.574 0.053 RESID 30 (I): C 176.229 176.229 177.682 -1.453 RESID 30 (I): CA 62.063 62.063 65.680 -3.617 RESID 30 (I): CB 35.940 35.940 36.742 -0.802 RESID 30 (I): H 7.363 7.363 8.349 -0.986 RESID 31 (W): N 116.714 116.714 115.813 0.901 RESID 31 (W): HA 4.150 4.150 4.312 -0.162 RESID 31 (W): C 178.092 178.092 176.670 1.422 RESID 31 (W): CA 59.618 59.618 58.143 1.475 RESID 31 (W): CB 29.628 29.628 29.119 0.509 RESID 31 (W): H 7.410 7.410 7.452 -0.042 RESID 32 (Y): N 112.769 112.769 114.160 -1.391 RESID 32 (Y): HA 4.766 4.766 4.731 0.035 RESID 32 (Y): C 175.767 175.767 175.422 0.345 RESID 32 (Y): CA 58.632 58.632 57.555 1.077 RESID 32 (Y): CB 40.222 40.222 39.089 1.133 RESID 32 (Y): H 7.577 7.577 7.231 0.346 RESID 33 (N): N 120.521 120.521 119.991 0.530 RESID 33 (N): HA 5.048 5.048 5.083 -0.035 RESID 33 (N): C 174.851 174.851 174.696 0.155 RESID 33 (N): CA 52.320 52.320 52.797 -0.477 RESID 33 (N): CB 39.213 39.213 39.407 -0.194 RESID 33 (N): H 8.364 8.364 8.009 0.355 RESID 34 (R): N 126.163 126.163 125.393 0.770 RESID 34 (R): HA 4.185 4.185 3.921 0.264 RESID 34 (R): C 178.509 178.509 177.909 0.600 RESID 34 (R): CA 58.504 58.504 60.239 -1.735 RESID 34 (R): CB 29.493 29.493 30.439 -0.946 RESID 34 (R): H 8.830 8.830 8.951 -0.121 RESID 35 (E): N 118.994 118.994 116.052 2.942 RESID 35 (E): HA 4.160 4.160 4.239 -0.079 RESID 35 (E): C 179.839 179.839 178.380 1.459 RESID 35 (E): CA 60.191 60.191 58.857 1.334 RESID 35 (E): CB 29.433 29.433 28.783 0.650 RESID 35 (E): H 8.380 8.380 8.784 -0.404 RESID 36 (R): N 119.197 119.197 119.643 -0.446 RESID 36 (R): HA 4.400 4.400 4.509 -0.109 RESID 36 (R): C 178.217 178.217 178.548 -0.331 RESID 36 (R): CA 57.394 57.394 56.387 1.007 RESID 36 (R): CB 29.535 29.535 29.784 -0.249 RESID 36 (R): H 7.686 7.686 7.988 -0.302 RESID 37 (S): N 114.607 114.607 116.309 -1.702 RESID 37 (S): HA 3.899 3.899 4.022 -0.123 RESID 37 (S): C 178.298 178.298 176.232 2.066 RESID 37 (S): CA 62.455 62.455 61.845 0.610 RESID 37 (S): CB 62.542 62.542 62.602 -0.060 RESID 37 (S): H 8.282 8.282 8.216 0.066 RESID 38 (E): N 121.063 121.063 122.275 -1.212 RESID 38 (E): HA 3.756 3.756 4.194 -0.438 RESID 38 (E): C 177.182 177.182 178.694 -1.512 RESID 38 (E): CA 60.298 60.298 59.758 0.540 RESID 38 (E): CB 29.274 29.274 29.537 -0.263 RESID 38 (E): H 7.849 7.849 7.689 0.160 RESID 39 (E): N 119.119 119.119 118.827 0.292 RESID 39 (E): HA 4.229 4.229 4.218 0.011 RESID 39 (E): C 179.781 179.781 178.652 1.129 RESID 39 (E): CA 60.172 60.172 58.701 1.471 RESID 39 (E): CB 30.059 30.059 28.938 1.121 RESID 39 (E): H 7.686 7.686 7.945 -0.259 RESID 40 (L): N 120.164 120.164 120.697 -0.533 RESID 40 (L): HA 3.692 3.692 3.618 0.074 RESID 40 (L): C 177.155 177.155 177.683 -0.528 RESID 40 (L): CA 58.264 58.264 58.572 -0.308 RESID 40 (L): CB 40.449 40.449 41.210 -0.761 RESID 40 (L): H 7.739 7.739 7.639 0.100 RESID 41 (F): N 118.207 118.207 116.631 1.576 RESID 41 (F): HA 3.805 3.805 4.082 -0.277 RESID 41 (F): C 176.387 176.387 177.726 -1.339 RESID 41 (F): CA 61.364 61.364 61.729 -0.365 RESID 41 (F): CB 38.069 38.069 38.105 -0.036 RESID 41 (F): H 7.825 7.825 7.285 0.540 RESID 42 (W): N 117.448 117.448 119.421 -1.973 RESID 42 (W): HA 4.124 4.124 4.189 -0.065 RESID 42 (W): C 179.071 179.071 178.776 0.295 RESID 42 (W): CA 60.079 60.079 61.071 -0.992 RESID 42 (W): CB 29.454 29.454 29.263 0.191 RESID 42 (W): H 8.266 8.266 8.673 -0.407 RESID 43 (E): N 120.573 120.573 118.278 2.295 RESID 43 (E): HA 4.159 4.159 4.052 0.107 RESID 43 (E): C 179.556 179.556 179.149 0.407 RESID 43 (E): CA 60.181 60.181 59.477 0.704 RESID 43 (E): CB 29.502 29.502 29.273 0.229 RESID 43 (E): H 7.918 7.918 7.854 0.064 RESID 44 (V): N 119.502 119.502 116.831 2.671 RESID 44 (V): HA 3.445 3.445 3.648 -0.203 RESID 44 (V): C 178.356 178.356 177.549 0.807 RESID 44 (V): CA 66.390 66.390 65.385 1.005 RESID 44 (V): CB 31.220 31.220 30.932 0.288 RESID 44 (V): H 7.947 7.947 7.496 0.451 RESID 45 (M): N 117.691 117.691 118.935 -1.244 RESID 45 (M): HA 4.118 4.118 4.177 -0.059 RESID 45 (M): C 179.207 179.207 178.407 0.800 RESID 45 (M): CA 56.677 56.677 56.860 -0.183 RESID 45 (M): CB 31.094 31.094 32.128 -1.034 RESID 45 (M): H 7.998 7.998 8.211 -0.213 RESID 46 (D): N 119.109 119.109 120.833 -1.724 RESID 46 (D): HA 4.541 4.541 4.369 0.172 RESID 46 (D): CA 56.942 56.942 57.433 -0.491 RESID 46 (D): CB 41.428 41.428 40.833 0.595 RESID 46 (D): H 7.773 7.773 8.176 -0.403 RESID 47 (E): N 118.018 118.018 116.550 1.468 RESID 47 (E): HA 4.168 4.168 4.161 0.007 RESID 47 (E): C 177.957 177.957 177.494 0.463 RESID 47 (E): CA 57.977 57.977 58.172 -0.195 RESID 47 (E): CB 30.403 30.403 29.850 0.553 RESID 47 (E): H 7.608 7.608 7.766 -0.158 RESID 48 (V): N 115.277 115.277 115.169 0.108 RESID 48 (V): HA 4.105 4.105 4.223 -0.118 RESID 48 (V): CA 62.377 62.377 62.404 -0.027 RESID 48 (V): CB 33.866 33.866 33.441 0.425 RESID 48 (V): H 7.508 7.508 7.752 -0.244 RESID 49 (H): N 121.222 121.222 122.444 -1.222 RESID 49 (H): HA 4.611 4.611 4.199 0.412 RESID 49 (H): CA 58.000 58.000 60.241 -2.241 RESID 49 (H): CB 29.529 29.529 30.100 -0.571 RESID 49 (H): H 8.099 8.099 8.225 -0.126 RESID 50 (E): HA 4.222 4.222 4.276 -0.054 RESID 50 (E): CA 57.629 57.629 58.374 -0.745 RESID 50 (E): CB 30.423 30.423 29.506 0.917 RESID 51 (E): N 119.589 119.589 115.541 4.048 RESID 51 (E): HA 4.234 4.234 4.546 -0.312 RESID 51 (E): C 176.279 176.279 175.676 0.603 RESID 51 (E): CA 56.547 56.547 56.372 0.175 RESID 51 (E): CB 30.581 30.581 30.398 0.183 RESID 51 (E): H 8.121 8.121 7.964 0.157 RESID 52 (E): N 122.410 122.410 117.119 5.291 RESID 52 (E): HA 4.310 4.310 4.080 0.230 RESID 52 (E): C 176.127 176.127 177.289 -1.162 RESID 52 (E): CA 56.508 56.508 56.316 0.192 RESID 52 (E): CB 30.565 30.565 31.604 -1.039 RESID 52 (E): H 8.412 8.412 7.707 0.705 RESID 53 (E): N 121.407 121.407 120.496 0.911 RESID 53 (E): HA 4.294 4.294 3.890 0.404 RESID 53 (E): C 176.242 176.242 177.208 -0.966 RESID 53 (E): CA 56.607 56.607 58.878 -2.271 RESID 53 (E): CB 30.439 30.439 28.860 1.579 RESID 53 (E): H 8.361 8.361 7.979 0.382 RESID 54 (F): N 121.128 121.128 110.884 10.244 RESID 54 (F): HA 4.594 4.594 4.846 -0.252 RESID 54 (F): C 176.021 176.021 174.260 1.761 RESID 54 (F): CA 57.554 57.554 55.398 2.155 RESID 54 (F): CB 40.192 40.192 38.448 1.744 RESID 54 (F): H 8.147 8.147 6.919 1.228 RESID 55 (A): N 126.124 126.124 120.712 5.412 RESID 55 (A): HA 4.421 4.421 4.581 -0.160 RESID 55 (A): C 177.391 177.391 176.789 0.602 RESID 55 (A): CA 52.373 52.373 51.931 0.442 RESID 55 (A): CB 19.512 19.512 21.316 -1.804 RESID 55 (A): H 8.124 8.124 7.740 0.384 RESID 56 (V): N 119.019 119.019 121.660 -2.641 RESID 56 (V): HA 4.133 4.133 3.948 0.185 RESID 56 (V): C 176.128 176.128 174.846 1.282 RESID 56 (V): CA 62.306 62.306 63.320 -1.014 RESID 56 (V): CB 33.274 33.274 29.351 3.923 RESID 56 (V): H 7.958 7.958 7.799 0.159 RESID 57 (E): N 124.588 124.588 122.985 1.603 RESID 57 (E): HA 4.495 4.495 4.542 -0.047 RESID 57 (E): C 176.082 176.082 175.343 0.739 RESID 57 (E): CA 56.056 56.056 56.145 -0.089 RESID 57 (E): CB 31.303 31.303 30.345 0.958 RESID 57 (E): H 8.413 8.413 8.178 0.235 RESID 58 (G): N 110.794 110.794 108.907 1.887 RESID 58 (G): C 170.660 170.660 172.637 -1.977 RESID 58 (G): CA 44.857 44.857 44.671 0.186 RESID 58 (G): H 8.040 8.040 7.783 0.257 RESID 59 (P): HA 4.431 4.431 4.461 -0.030 RESID 59 (P): CA 63.088 63.088 62.735 0.353 RESID 59 (P): CB 32.474 32.474 32.645 -0.171 RESID 60 (L): N 120.609 120.609 119.966 0.643 RESID 60 (L): C 176.392 176.392 174.577 1.815 RESID 60 (L): CA 53.924 53.924 54.492 -0.569 RESID 60 (L): CB 45.038 45.038 44.994 0.044 RESID 60 (L): H 8.367 8.367 7.916 0.451 RESID 61 (W): N 124.050 124.050 125.194 -1.144 RESID 61 (W): HA 4.961 4.961 4.896 0.065 RESID 61 (W): CA 56.133 56.133 56.829 -0.696 RESID 61 (W): CB 30.866 30.866 33.346 -2.480 RESID 61 (W): H 9.101 9.101 8.235 0.866 RESID 62 (I): N 121.315 121.315 122.107 -0.792 RESID 62 (I): C 174.576 174.576 174.931 -0.355 RESID 62 (I): CA 60.556 60.556 59.990 0.566 RESID 62 (I): CB 40.639 40.639 41.044 -0.405 RESID 62 (I): H 7.863 7.863 8.484 -0.621 RESID 63 (Q): N 127.300 127.300 124.329 2.971 RESID 63 (Q): HA 4.534 4.534 4.939 -0.405 RESID 63 (Q): C 173.768 173.768 173.423 0.345 RESID 63 (Q): CA 54.409 54.409 54.658 -0.249 RESID 63 (Q): CB 30.309 30.309 32.865 -2.557 RESID 63 (Q): H 8.881 8.881 9.328 -0.447 RESID 64 (V): N 123.414 123.414 119.000 4.414 RESID 64 (V): HA 4.677 4.677 4.937 -0.260 RESID 64 (V): C 174.737 174.737 174.077 0.660 RESID 64 (V): CA 60.965 60.965 60.225 0.740 RESID 64 (V): CB 34.420 34.420 35.700 -1.280 RESID 64 (V): H 8.330 8.330 8.357 -0.027 RESID 65 (Q): N 125.152 125.152 123.191 1.961 RESID 65 (Q): HA 4.751 4.751 4.682 0.069 RESID 65 (Q): C 174.043 174.043 174.106 -0.063 RESID 65 (Q): CA 54.421 54.421 54.200 0.221 RESID 65 (Q): CB 31.956 31.956 33.147 -1.190 RESID 65 (Q): H 8.938 8.938 8.872 0.066 RESID 66 (A): N 127.534 127.534 124.780 2.754 RESID 66 (A): HA 4.636 4.636 4.774 -0.138 RESID 66 (A): C 176.740 176.740 176.328 0.412 RESID 66 (A): CA 52.801 52.801 51.304 1.497 RESID 66 (A): CB 19.346 19.346 20.454 -1.108 RESID 66 (A): H 8.808 8.808 8.387 0.421 RESID 67 (L): N 124.609 124.609 124.106 0.503 RESID 67 (L): HA 4.785 4.785 4.747 0.038 RESID 67 (L): C 177.190 177.190 178.197 -1.007 RESID 67 (L): CA 53.585 53.585 53.921 -0.336 RESID 67 (L): CB 43.846 43.846 44.022 -0.176 RESID 67 (L): H 8.541 8.541 8.875 -0.334 RESID 68 (D): N 120.713 120.713 119.851 0.862 RESID 68 (D): HA 4.430 4.430 4.478 -0.048 RESID 68 (D): C 177.319 177.319 176.354 0.965 RESID 68 (D): CA 58.090 58.090 56.511 1.579 RESID 68 (D): CB 40.915 40.915 41.218 -0.302 RESID 68 (D): H 8.539 8.539 8.762 -0.223 RESID 69 (K): HA 4.602 4.602 4.310 0.292 RESID 69 (K): C 176.282 176.282 174.257 2.025 RESID 69 (K): CA 55.817 55.817 54.739 1.078 RESID 69 (K): CB 33.563 33.563 32.251 1.312 RESID 70 (G): N 110.325 110.325 105.921 4.404 RESID 70 (G): C 169.572 169.572 171.423 -1.851 RESID 70 (G): CA 45.365 45.365 45.429 -0.064 RESID 70 (G): H 6.977 6.977 7.087 -0.110 RESID 71 (L): N 116.716 116.716 118.866 -2.150 RESID 71 (L): HA 5.016 5.016 5.085 -0.069 RESID 71 (L): C 174.299 174.299 175.186 -0.887 RESID 71 (L): CA 53.057 53.057 54.431 -1.374 RESID 71 (L): CB 45.892 45.892 47.014 -1.122 RESID 71 (L): H 8.032 8.032 8.562 -0.530 RESID 72 (E): N 120.507 120.507 121.441 -0.934 RESID 72 (E): HA 4.966 4.966 5.060 -0.094 RESID 72 (E): C 174.588 174.588 175.481 -0.893 RESID 72 (E): CA 55.034 55.034 55.815 -0.781 RESID 72 (E): CB 33.392 33.392 32.005 1.387 RESID 72 (E): H 8.739 8.739 8.531 0.208 RESID 73 (I): N 127.226 127.226 123.404 3.822 RESID 73 (I): HA 4.526 4.526 4.460 0.066 RESID 73 (I): C 173.786 173.786 174.211 -0.425 RESID 73 (I): CA 60.428 60.428 59.709 0.719 RESID 73 (I): CB 39.105 39.105 39.774 -0.669 RESID 73 (I): H 8.755 8.755 8.785 -0.030 RESID 74 (I): N 126.107 126.107 128.071 -1.964 RESID 74 (I): HA 4.666 4.666 4.612 0.054 RESID 74 (I): C 175.304 175.304 174.434 0.870 RESID 74 (I): CA 60.808 60.808 59.458 1.350 RESID 74 (I): CB 40.432 40.432 40.796 -0.364 RESID 74 (I): H 8.691 8.691 8.938 -0.247 RESID 75 (V): N 128.967 128.967 123.239 5.728 RESID 75 (V): HA 4.605 4.605 5.211 -0.606 RESID 75 (V): C 174.187 174.187 174.323 -0.136 RESID 75 (V): CA 61.420 61.420 59.853 1.567 RESID 75 (V): CB 33.645 33.645 35.894 -2.248 RESID 75 (V): H 9.178 9.178 9.233 -0.055 RESID 76 (T): HA 5.743 5.743 4.875 0.868 RESID 76 (T): CA 59.957 59.957 59.841 0.116 RESID 76 (T): CB 71.833 71.833 71.709 0.124 RESID 77 (K): N 124.204 124.204 121.384 2.820 RESID 77 (K): HA 4.588 4.588 4.721 -0.133 RESID 77 (K): CA 55.751 55.751 55.423 0.328 RESID 77 (K): CB 33.947 33.947 35.847 -1.900 RESID 77 (K): H 8.688 8.688 8.365 0.323 RESID 78 (A): N 125.102 125.102 123.799 1.303 RESID 78 (A): HA 3.976 3.976 4.281 -0.305 RESID 78 (A): C 176.776 176.776 176.552 0.224 RESID 78 (A): CA 52.431 52.431 52.246 0.185 RESID 78 (A): CB 19.542 19.542 19.246 0.296 RESID 78 (A): H 8.137 8.137 8.283 -0.146 RESID 79 (Q): HA 4.085 4.085 2.821 1.264 RESID 79 (Q): CA 55.540 55.540 55.686 -0.146 RESID 79 (Q): CB 29.617 29.617 28.785 0.832 RESID 80 (L): HA 4.295 4.295 4.631 -0.336 RESID 80 (L): CA 55.034 55.034 54.881 0.153 RESID 80 (L): CB 42.320 42.320 43.373 -1.053 RESID 81 (S): N 116.580 116.580 122.338 -5.758 RESID 81 (S): HA 4.291 4.291 4.334 -0.043 RESID 81 (S): C 174.770 174.770 175.943 -1.173 RESID 81 (S): CA 58.674 58.674 59.905 -1.231 RESID 81 (S): CB 63.931 63.931 63.654 0.277 RESID 81 (S): H 8.214 8.214 8.910 -0.696 RESID 82 (K): N 122.968 122.968 119.040 3.928 RESID 82 (K): HA 4.283 4.283 4.031 0.252 RESID 82 (K): C 176.222 176.222 175.146 1.076 RESID 82 (K): CA 56.542 56.542 58.220 -1.678 RESID 82 (K): CB 32.941 32.941 31.751 1.190 RESID 82 (K): H 8.255 8.255 8.542 -0.287 RESID 83 (D): N 120.305 120.305 116.851 3.454 RESID 83 (D): HA 4.546 4.546 4.743 -0.197 RESID 83 (D): C 176.527 176.527 174.734 1.793 RESID 83 (D): CA 54.864 54.864 53.935 0.928 RESID 83 (D): CB 41.156 41.156 42.717 -1.561 RESID 83 (D): H 8.158 8.158 7.871 0.287 RESID 84 (L): N 121.499 121.499 124.129 -2.630 RESID 84 (L): HA 4.183 4.183 4.457 -0.274 RESID 84 (L): C 177.585 177.585 176.375 1.210 RESID 84 (L): CA 56.042 56.042 56.249 -0.207 RESID 84 (L): CB 42.379 42.379 43.428 -1.049 RESID 84 (L): H 7.955 7.955 8.185 -0.230 RESID 85 (D): N 119.668 119.668 119.375 0.293 RESID 85 (D): HA 4.500 4.500 4.505 -0.005 RESID 85 (D): C 176.445 176.445 176.799 -0.354 RESID 85 (D): CA 55.143 55.143 55.390 -0.247 RESID 85 (D): CB 41.116 41.116 41.137 -0.021 RESID 85 (D): H 8.207 8.207 8.317 -0.110 RESID 86 (K): N 119.760 119.760 120.361 -0.601 RESID 86 (K): HA 4.253 4.253 4.320 -0.067 RESID 86 (K): C 176.336 176.336 176.666 -0.330 RESID 86 (K): CA 56.519 56.519 55.876 0.643 RESID 86 (K): CB 33.072 33.072 32.921 0.151 RESID 86 (K): H 7.843 7.843 7.897 -0.054 RESID 87 (L): N 122.086 122.086 123.200 -1.114 RESID 87 (L): HA 4.309 4.309 4.316 -0.007 RESID 87 (L): C 176.952 176.952 177.457 -0.505 RESID 87 (L): CA 55.369 55.369 55.042 0.327 RESID 87 (L): CB 42.407 42.407 41.864 0.543 RESID 87 (L): H 8.008 8.008 8.257 -0.249 RESID 88 (V): N 122.409 122.409 119.433 2.976 RESID 88 (V): HA 4.374 4.374 4.500 -0.126 RESID 88 (V): C 174.225 174.225 174.612 -0.387 RESID 88 (V): CA 59.992 59.992 60.029 -0.037 RESID 88 (V): CB 32.946 32.946 33.121 -0.175 RESID 88 (V): H 7.919 7.919 8.186 -0.267 RESID 89 (P): HA 4.370 4.370 4.678 -0.308 RESID 89 (P): C 176.035 176.035 176.829 -0.794 RESID 89 (P): CA 63.592 63.592 62.803 0.789 RESID 89 (P): CB 32.218 32.218 30.926 1.292 N HA C CA CB H RESID 3 (I): -1.304 0.326 -2.016 -0.547 2.761 0.243 RESID 4 (E): 0.185 -0.076 0.186 0.385 -0.631 0.179 RESID 5 (R): 1.844 -0.075 -0.534 0.466 -0.058 0.187 RESID 6 (I): 2.559 0.084 -0.058 0.006 0.454 -0.437 RESID 7 (N): -3.066 -0.239 1.561 0.986 -0.962 0.431 RESID 8 (E): 4.823 -0.039 0.302 2.690 0.204 0.126 RESID 9 (H): -2.581 0.218 ----- -1.310 0.105 -0.421 RESID 10 (T): -2.561 0.786 -0.332 -1.643 1.965 -1.701 RESID 11 (V): 3.970 -0.153 -1.506 0.968 0.893 0.150 RESID 12 (K): 4.688 0.210 -1.520 -0.338 0.613 0.531 RESID 13 (F): 10.277 -0.166 -0.816 0.021 -0.185 0.221 RESID 14 (Y): -1.295 0.089 0.870 -0.026 -0.514 -0.197 RESID 15 (M): -1.801 -0.287 -0.074 -0.104 1.753 -0.680 RESID 16 (S): -2.582 0.121 -0.506 -1.035 1.216 0.619 RESID 17 (Y): -4.474 0.083 0.512 1.479 -0.676 -0.174 RESID 18 (G): 2.304 ----- -0.264 1.768 ----- -0.171 RESID 19 (D): 0.300 -0.065 0.979 -0.001 -0.162 -0.217 RESID 20 (I): -0.981 -0.222 0.006 1.300 0.783 0.211 RESID 21 (E): 0.420 0.372 2.924 0.202 -0.039 -0.211 RESID 22 (D): 2.922 0.003 -0.134 0.980 -0.140 0.977 RESID 23 (R): -0.284 0.029 -0.728 -0.059 0.082 -0.798 RESID 24 (G): 0.536 ----- -0.429 0.234 ----- 0.226 RESID 25 (F): -1.847 -0.065 -0.756 -0.444 1.827 -0.680 RESID 26 (D): 3.624 -0.056 0.243 0.413 -0.000 0.450 RESID 27 (R): 1.293 -0.175 -1.299 0.646 -0.519 0.334 RESID 28 (E): -0.302 -0.433 -0.324 0.187 0.172 -0.167 RESID 29 (E): -2.319 -0.130 -0.673 -0.109 1.469 -0.648 RESID 30 (I): -3.698 0.053 -1.453 -3.617 -0.802 -0.986 RESID 31 (W): 0.901 -0.162 1.422 1.475 0.509 -0.042 RESID 32 (Y): -1.391 0.035 0.345 1.077 1.133 0.346 RESID 33 (N): 0.530 -0.035 0.155 -0.477 -0.194 0.355 RESID 34 (R): 0.770 0.264 0.600 -1.735 -0.946 -0.121 RESID 35 (E): 2.942 -0.079 1.459 1.334 0.650 -0.404 RESID 36 (R): -0.446 -0.109 -0.331 1.007 -0.249 -0.302 RESID 37 (S): -1.702 -0.123 2.066 0.610 -0.060 0.066 RESID 38 (E): -1.212 -0.438 -1.512 0.540 -0.263 0.160 RESID 39 (E): 0.292 0.011 1.129 1.471 1.121 -0.259 RESID 40 (L): -0.533 0.074 -0.528 -0.308 -0.761 0.100 RESID 41 (F): 1.576 -0.277 -1.339 -0.365 -0.036 0.540 RESID 42 (W): -1.973 -0.065 0.295 -0.992 0.191 -0.407 RESID 43 (E): 2.295 0.107 0.407 0.704 0.229 0.064 RESID 44 (V): 2.671 -0.203 0.807 1.005 0.288 0.451 RESID 45 (M): -1.244 -0.059 0.800 -0.183 -1.034 -0.213 RESID 46 (D): -1.724 0.172 ----- -0.491 0.595 -0.403 RESID 47 (E): 1.468 0.007 0.463 -0.195 0.553 -0.158 RESID 48 (V): 0.108 -0.118 ----- -0.027 0.425 -0.244 RESID 49 (H): -1.222 0.412 ----- -2.241 -0.571 -0.126 RESID 50 (E): ----- -0.054 ----- -0.745 0.917 ----- RESID 51 (E): 4.048 -0.312 0.603 0.175 0.183 0.157 RESID 52 (E): 5.291 0.230 -1.162 0.192 -1.039 0.705 RESID 53 (E): 0.911 0.404 -0.966 -2.271 1.579 0.382 RESID 54 (F): 10.244 -0.252 1.761 2.155 1.744 1.228 RESID 55 (A): 5.412 -0.160 0.602 0.442 -1.804 0.384 RESID 56 (V): -2.641 0.185 1.282 -1.014 3.923 0.159 RESID 57 (E): 1.603 -0.047 0.739 -0.089 0.958 0.235 RESID 58 (G): 1.887 ----- -1.977 0.186 ----- 0.257 RESID 59 (P): ----- -0.030 ----- 0.353 -0.171 ----- RESID 60 (L): 0.643 ----- 1.815 -0.569 0.044 0.451 RESID 61 (W): -1.144 0.065 ----- -0.696 -2.480 0.866 RESID 62 (I): -0.792 ----- -0.355 0.566 -0.405 -0.621 RESID 63 (Q): 2.971 -0.405 0.345 -0.249 -2.557 -0.447 RESID 64 (V): 4.414 -0.260 0.660 0.740 -1.280 -0.027 RESID 65 (Q): 1.961 0.069 -0.063 0.221 -1.190 0.066 RESID 66 (A): 2.754 -0.138 0.412 1.497 -1.108 0.421 RESID 67 (L): 0.503 0.038 -1.007 -0.336 -0.176 -0.334 RESID 68 (D): 0.862 -0.048 0.965 1.579 -0.302 -0.223 RESID 69 (K): ----- 0.292 2.025 1.078 1.312 ----- RESID 70 (G): 4.404 ----- -1.851 -0.064 ----- -0.110 RESID 71 (L): -2.150 -0.069 -0.887 -1.374 -1.122 -0.530 RESID 72 (E): -0.934 -0.094 -0.893 -0.781 1.387 0.208 RESID 73 (I): 3.822 0.066 -0.425 0.719 -0.669 -0.030 RESID 74 (I): -1.964 0.054 0.870 1.350 -0.364 -0.247 RESID 75 (V): 5.728 -0.606 -0.136 1.567 -2.248 -0.055 RESID 76 (T): ----- 0.868 ----- 0.116 0.124 ----- RESID 77 (K): 2.820 -0.133 ----- 0.328 -1.900 0.323 RESID 78 (A): 1.303 -0.305 0.224 0.185 0.296 -0.146 RESID 79 (Q): ----- 1.264 ----- -0.146 0.832 ----- RESID 80 (L): ----- -0.336 ----- 0.153 -1.053 ----- RESID 81 (S): -5.758 -0.043 -1.173 -1.231 0.277 -0.696 RESID 82 (K): 3.928 0.252 1.076 -1.678 1.190 -0.287 RESID 83 (D): 3.454 -0.197 1.793 0.928 -1.561 0.287 RESID 84 (L): -2.630 -0.274 1.210 -0.207 -1.049 -0.230 RESID 85 (D): 0.293 -0.005 -0.354 -0.247 -0.021 -0.110 RESID 86 (K): -0.601 -0.067 -0.330 0.643 0.151 -0.054 RESID 87 (L): -1.114 -0.007 -0.505 0.327 0.543 -0.249 RESID 88 (V): 2.976 -0.126 -0.387 -0.037 -0.175 -0.267 RESID 89 (P): ----- -0.308 -0.794 0.789 1.292 ----- DATA CS_STAT_INFO N RMS: 3.011 ppm Count: 81 Average Difference: -0.834 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 89 Average Difference: 0.034 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 77 Average Difference: -0.033 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 88 Average Difference: -0.125 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 84 Average Difference: -0.094 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 81 Average Difference: 0.024 +/- 0.450 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.010 2.942 RESID 2 (E): HA 4.681 4.681 4.823 -0.142 RESID 2 (E): C 174.704 174.704 174.572 0.132 RESID 2 (E): CA 55.866 55.866 56.079 -0.213 RESID 2 (E): CB 32.406 32.406 33.261 -0.855 RESID 2 (E): H 8.571 8.571 8.556 0.015 RESID 3 (I): N 121.558 121.558 124.251 -2.693 RESID 3 (I): HA 4.712 4.712 4.842 -0.130 RESID 3 (I): C 174.736 174.736 175.655 -0.919 RESID 3 (I): CA 60.277 60.277 59.718 0.559 RESID 3 (I): CB 40.861 40.861 40.936 -0.075 RESID 3 (I): H 8.565 8.565 8.533 0.032 RESID 4 (E): N 126.319 126.319 125.957 0.362 RESID 4 (E): HA 4.561 4.561 4.708 -0.147 RESID 4 (E): C 174.708 174.708 174.721 -0.013 RESID 4 (E): CA 55.228 55.228 54.481 0.747 RESID 4 (E): CB 33.009 33.009 33.394 -0.385 RESID 4 (E): H 9.153 9.153 9.232 -0.079 RESID 5 (R): N 127.727 127.727 125.338 2.389 RESID 5 (R): HA 4.560 4.560 4.627 -0.067 RESID 5 (R): C 175.807 175.807 175.985 -0.178 RESID 5 (R): CA 55.123 55.123 54.634 0.489 RESID 5 (R): CB 29.653 29.653 30.307 -0.654 RESID 5 (R): H 9.002 9.002 8.788 0.214 RESID 6 (I): N 129.149 129.149 126.437 2.712 RESID 6 (I): HA 3.904 3.904 3.935 -0.031 RESID 6 (I): C 176.468 176.468 176.522 -0.054 RESID 6 (I): CA 62.971 62.971 62.538 0.433 RESID 6 (I): CB 38.162 38.162 38.182 -0.021 RESID 6 (I): H 8.030 8.030 8.419 -0.389 RESID 7 (N): N 112.808 112.808 115.753 -2.945 RESID 7 (N): HA 4.559 4.559 4.842 -0.283 RESID 7 (N): C 175.254 175.254 174.206 1.048 RESID 7 (N): CA 52.853 52.853 52.169 0.684 RESID 7 (N): CB 38.275 38.275 38.961 -0.686 RESID 7 (N): H 8.147 8.147 7.720 0.427 RESID 8 (E): N 121.087 121.087 118.250 2.837 RESID 8 (E): HA 4.050 4.050 3.977 0.073 RESID 8 (E): C 176.486 176.486 177.662 -1.176 RESID 8 (E): CA 59.802 59.802 58.529 1.273 RESID 8 (E): CB 29.451 29.451 29.242 0.209 RESID 8 (E): H 8.770 8.770 8.789 -0.019 RESID 9 (H): N 113.719 113.719 115.665 -1.946 RESID 9 (H): HA 4.965 4.965 4.806 0.159 RESID 9 (H): CA 55.805 55.805 56.312 -0.506 RESID 9 (H): CB 32.984 32.984 32.405 0.579 RESID 9 (H): H 7.921 7.921 8.358 -0.437 RESID 10 (T): N 116.218 116.218 118.027 -1.809 RESID 10 (T): HA 5.736 5.736 4.820 0.916 RESID 10 (T): C 173.396 173.396 173.833 -0.437 RESID 10 (T): CA 62.820 62.820 63.928 -1.108 RESID 10 (T): CB 71.465 71.465 69.925 1.540 RESID 10 (T): H 7.349 7.349 8.783 -1.434 RESID 11 (V): N 124.880 124.880 119.004 5.876 RESID 11 (V): HA 4.857 4.857 5.041 -0.184 RESID 11 (V): C 172.156 172.156 173.619 -1.463 RESID 11 (V): CA 59.876 59.876 59.228 0.648 RESID 11 (V): CB 35.986 35.986 35.561 0.425 RESID 11 (V): H 9.043 9.043 8.601 0.442 RESID 12 (K): N 124.164 124.164 119.698 4.466 RESID 12 (K): HA 5.584 5.584 5.494 0.090 RESID 12 (K): C 173.380 173.380 175.021 -1.641 RESID 12 (K): CA 54.205 54.205 54.495 -0.290 RESID 12 (K): CB 37.457 37.457 36.894 0.563 RESID 12 (K): H 8.884 8.884 8.527 0.357 RESID 13 (F): N 124.228 124.228 114.660 9.568 RESID 13 (F): HA 5.328 5.328 5.505 -0.177 RESID 13 (F): C 172.237 172.237 172.811 -0.574 RESID 13 (F): CA 55.986 55.986 56.051 -0.065 RESID 13 (F): CB 41.916 41.916 42.227 -0.311 RESID 13 (F): H 8.989 8.989 8.979 0.010 RESID 14 (Y): N 121.263 121.263 120.456 0.807 RESID 14 (Y): HA 5.387 5.387 5.462 -0.075 RESID 14 (Y): C 174.713 174.713 173.273 1.440 RESID 14 (Y): CA 55.953 55.953 56.062 -0.109 RESID 14 (Y): CB 41.508 41.508 42.843 -1.335 RESID 14 (Y): H 8.670 8.670 9.302 -0.632 RESID 15 (M): N 124.869 124.869 126.141 -1.272 RESID 15 (M): HA 4.417 4.417 4.737 -0.320 RESID 15 (M): C 173.614 173.614 173.808 -0.194 RESID 15 (M): CA 54.305 54.305 53.424 0.881 RESID 15 (M): CB 37.439 37.439 35.967 1.472 RESID 15 (M): H 7.927 7.927 8.639 -0.712 RESID 16 (S): N 120.626 120.626 123.679 -3.053 RESID 16 (S): HA 4.396 4.396 4.342 0.054 RESID 16 (S): C 175.508 175.508 175.359 0.149 RESID 16 (S): CA 57.637 57.637 58.295 -0.658 RESID 16 (S): CB 65.033 65.033 64.004 1.029 RESID 16 (S): H 9.061 9.061 8.669 0.392 RESID 17 (Y): N 119.917 119.917 123.205 -3.288 RESID 17 (Y): HA 4.360 4.360 4.262 0.098 RESID 17 (Y): C 178.684 178.684 178.127 0.557 RESID 17 (Y): CA 61.956 61.956 60.175 1.781 RESID 17 (Y): CB 36.989 36.989 37.642 -0.653 RESID 17 (Y): H 8.411 8.411 8.462 -0.051 RESID 18 (G): N 107.011 107.011 105.758 1.253 RESID 18 (G): C 175.454 175.454 175.938 -0.484 RESID 18 (G): CA 47.446 47.446 46.587 0.859 RESID 18 (G): H 8.534 8.534 8.900 -0.366 RESID 19 (D): N 122.947 122.947 122.207 0.740 RESID 19 (D): HA 4.392 4.392 4.520 -0.128 RESID 19 (D): C 179.020 179.020 178.663 0.357 RESID 19 (D): CA 57.443 57.443 57.434 0.008 RESID 19 (D): CB 40.914 40.914 40.992 -0.078 RESID 19 (D): H 7.788 7.788 7.842 -0.054 RESID 20 (I): N 119.114 119.114 121.122 -2.008 RESID 20 (I): HA 3.528 3.528 3.645 -0.117 RESID 20 (I): C 177.939 177.939 177.658 0.281 RESID 20 (I): CA 66.310 66.310 65.108 1.202 RESID 20 (I): CB 38.886 38.886 37.998 0.888 RESID 20 (I): H 7.762 7.762 7.516 0.246 RESID 21 (E): N 119.999 119.999 120.214 -0.215 RESID 21 (E): HA 4.582 4.582 4.220 0.362 RESID 21 (E): C 181.888 181.888 179.152 2.736 RESID 21 (E): CA 59.207 59.207 59.527 -0.320 RESID 21 (E): CB 29.414 29.414 29.295 0.119 RESID 21 (E): H 8.113 8.113 8.455 -0.342 RESID 22 (D): N 122.667 122.667 119.601 3.066 RESID 22 (D): HA 4.474 4.474 4.477 -0.003 RESID 22 (D): C 178.184 178.184 178.375 -0.191 RESID 22 (D): CA 57.335 57.335 56.446 0.889 RESID 22 (D): CB 40.867 40.867 41.018 -0.151 RESID 22 (D): H 8.699 8.699 8.009 0.690 RESID 23 (R): N 116.862 116.862 117.460 -0.598 RESID 23 (R): HA 4.344 4.344 4.375 -0.031 RESID 23 (R): C 176.101 176.101 177.225 -1.124 RESID 23 (R): CA 56.652 56.652 56.661 -0.009 RESID 23 (R): CB 30.797 30.797 30.685 0.112 RESID 23 (R): H 7.380 7.380 7.740 -0.360 RESID 24 (G): N 106.318 106.318 105.955 0.363 RESID 24 (G): C 174.117 174.117 174.806 -0.689 RESID 24 (G): CA 45.493 45.493 45.449 0.044 RESID 24 (G): H 8.004 8.004 7.907 0.097 RESID 25 (F): N 118.274 118.274 120.263 -1.989 RESID 25 (F): HA 4.622 4.622 4.635 -0.013 RESID 25 (F): C 174.127 174.127 174.886 -0.759 RESID 25 (F): CA 56.930 56.930 57.211 -0.281 RESID 25 (F): CB 41.871 41.871 40.063 1.808 RESID 25 (F): H 7.550 7.550 8.330 -0.780 RESID 26 (D): N 121.320 121.320 118.011 3.309 RESID 26 (D): HA 4.894 4.894 4.984 -0.090 RESID 26 (D): C 177.370 177.370 177.435 -0.065 RESID 26 (D): CA 53.107 53.107 52.314 0.793 RESID 26 (D): CB 44.066 44.066 43.681 0.385 RESID 26 (D): H 8.891 8.891 8.450 0.441 RESID 27 (R): N 124.100 124.100 124.508 -0.408 RESID 27 (R): HA 3.842 3.842 3.972 -0.130 RESID 27 (R): C 176.201 176.201 177.192 -0.991 RESID 27 (R): CA 59.857 59.857 58.822 1.035 RESID 27 (R): CB 29.675 29.675 30.166 -0.491 RESID 27 (R): H 9.033 9.033 8.743 0.290 RESID 28 (E): N 118.451 118.451 118.261 0.190 RESID 28 (E): HA 4.037 4.037 4.422 -0.385 RESID 28 (E): C 178.889 178.889 179.319 -0.430 RESID 28 (E): CA 59.255 59.255 58.933 0.322 RESID 28 (E): CB 29.450 29.450 29.912 -0.462 RESID 28 (E): H 8.362 8.362 8.433 -0.071 RESID 29 (E): N 118.302 118.302 120.510 -2.208 RESID 29 (E): HA 4.085 4.085 4.160 -0.075 RESID 29 (E): C 178.137 178.137 178.947 -0.810 RESID 29 (E): CA 58.960 58.960 59.191 -0.231 RESID 29 (E): CB 30.452 30.452 29.150 1.302 RESID 29 (E): H 7.821 7.821 7.965 -0.144 RESID 30 (I): N 115.456 115.456 119.058 -3.602 RESID 30 (I): HA 3.627 3.627 3.677 -0.050 RESID 30 (I): C 176.229 176.229 177.767 -1.538 RESID 30 (I): CA 62.063 62.063 65.706 -3.643 RESID 30 (I): CB 35.940 35.940 36.859 -0.919 RESID 30 (I): H 7.363 7.363 8.248 -0.885 RESID 31 (W): N 116.714 116.714 115.734 0.980 RESID 31 (W): HA 4.150 4.150 4.308 -0.158 RESID 31 (W): C 178.092 178.092 176.470 1.622 RESID 31 (W): CA 59.618 59.618 57.819 1.799 RESID 31 (W): CB 29.628 29.628 29.203 0.425 RESID 31 (W): H 7.410 7.410 7.406 0.004 RESID 32 (Y): N 112.769 112.769 114.499 -1.730 RESID 32 (Y): HA 4.766 4.766 4.708 0.058 RESID 32 (Y): C 175.767 175.767 175.322 0.445 RESID 32 (Y): CA 58.632 58.632 57.620 1.012 RESID 32 (Y): CB 40.222 40.222 39.135 1.087 RESID 32 (Y): H 7.577 7.577 7.242 0.335 RESID 33 (N): N 120.521 120.521 119.537 0.984 RESID 33 (N): HA 5.048 5.048 5.060 -0.012 RESID 33 (N): C 174.851 174.851 174.664 0.187 RESID 33 (N): CA 52.320 52.320 52.932 -0.612 RESID 33 (N): CB 39.213 39.213 39.678 -0.465 RESID 33 (N): H 8.364 8.364 7.949 0.415 RESID 34 (R): N 126.163 126.163 125.661 0.502 RESID 34 (R): HA 4.185 4.185 3.928 0.257 RESID 34 (R): C 178.509 178.509 177.890 0.619 RESID 34 (R): CA 58.504 58.504 60.386 -1.882 RESID 34 (R): CB 29.493 29.493 30.408 -0.915 RESID 34 (R): H 8.830 8.830 8.957 -0.127 RESID 35 (E): N 118.994 118.994 116.448 2.546 RESID 35 (E): HA 4.160 4.160 4.240 -0.080 RESID 35 (E): C 179.839 179.839 178.543 1.296 RESID 35 (E): CA 60.191 60.191 59.077 1.114 RESID 35 (E): CB 29.433 29.433 28.724 0.709 RESID 35 (E): H 8.380 8.380 8.849 -0.469 RESID 36 (R): N 119.197 119.197 119.529 -0.332 RESID 36 (R): HA 4.400 4.400 4.544 -0.144 RESID 36 (R): C 178.217 178.217 178.721 -0.504 RESID 36 (R): CA 57.394 57.394 56.683 0.711 RESID 36 (R): CB 29.535 29.535 29.680 -0.145 RESID 36 (R): H 7.686 7.686 7.996 -0.310 RESID 37 (S): N 114.607 114.607 116.673 -2.066 RESID 37 (S): HA 3.899 3.899 4.176 -0.277 RESID 37 (S): C 178.298 178.298 176.301 1.997 RESID 37 (S): CA 62.455 62.455 61.864 0.591 RESID 37 (S): CB 62.542 62.542 62.745 -0.203 RESID 37 (S): H 8.282 8.282 8.284 -0.002 RESID 38 (E): N 121.063 121.063 122.332 -1.269 RESID 38 (E): HA 3.756 3.756 4.168 -0.412 RESID 38 (E): C 177.182 177.182 178.962 -1.780 RESID 38 (E): CA 60.298 60.298 59.797 0.500 RESID 38 (E): CB 29.274 29.274 29.648 -0.374 RESID 38 (E): H 7.849 7.849 7.810 0.039 RESID 39 (E): N 119.119 119.119 119.149 -0.030 RESID 39 (E): HA 4.229 4.229 4.179 0.050 RESID 39 (E): C 179.781 179.781 179.061 0.720 RESID 39 (E): CA 60.172 60.172 59.013 1.159 RESID 39 (E): CB 30.059 30.059 28.959 1.100 RESID 39 (E): H 7.686 7.686 7.828 -0.142 RESID 40 (L): N 120.164 120.164 120.701 -0.537 RESID 40 (L): HA 3.692 3.692 4.022 -0.330 RESID 40 (L): C 177.155 177.155 178.305 -1.150 RESID 40 (L): CA 58.264 58.264 58.185 0.079 RESID 40 (L): CB 40.449 40.449 41.159 -0.710 RESID 40 (L): H 7.739 7.739 7.942 -0.203 RESID 41 (F): N 118.207 118.207 116.846 1.361 RESID 41 (F): HA 3.805 3.805 4.132 -0.327 RESID 41 (F): C 176.387 176.387 177.759 -1.372 RESID 41 (F): CA 61.364 61.364 61.790 -0.426 RESID 41 (F): CB 38.069 38.069 38.089 -0.020 RESID 41 (F): H 7.825 7.825 7.399 0.426 RESID 42 (W): N 117.448 117.448 119.845 -2.397 RESID 42 (W): HA 4.124 4.124 4.152 -0.028 RESID 42 (W): C 179.071 179.071 178.401 0.670 RESID 42 (W): CA 60.079 60.079 61.785 -1.706 RESID 42 (W): CB 29.454 29.454 29.125 0.329 RESID 42 (W): H 8.266 8.266 8.688 -0.422 RESID 43 (E): N 120.573 120.573 119.117 1.456 RESID 43 (E): HA 4.159 4.159 3.914 0.245 RESID 43 (E): C 179.556 179.556 179.058 0.498 RESID 43 (E): CA 60.181 60.181 59.717 0.464 RESID 43 (E): CB 29.502 29.502 29.415 0.087 RESID 43 (E): H 7.918 7.918 7.777 0.141 RESID 44 (V): N 119.502 119.502 116.418 3.084 RESID 44 (V): HA 3.445 3.445 3.586 -0.141 RESID 44 (V): C 178.356 178.356 177.647 0.709 RESID 44 (V): CA 66.390 66.390 65.269 1.121 RESID 44 (V): CB 31.220 31.220 30.545 0.675 RESID 44 (V): H 7.947 7.947 7.229 0.718 RESID 45 (M): N 117.691 117.691 119.528 -1.837 RESID 45 (M): HA 4.118 4.118 4.196 -0.078 RESID 45 (M): C 179.207 179.207 178.658 0.549 RESID 45 (M): CA 56.677 56.677 57.417 -0.740 RESID 45 (M): CB 31.094 31.094 31.941 -0.847 RESID 45 (M): H 7.998 7.998 8.205 -0.207 RESID 46 (D): N 119.109 119.109 120.230 -1.121 RESID 46 (D): HA 4.541 4.541 4.339 0.202 RESID 46 (D): CA 56.942 56.942 57.414 -0.472 RESID 46 (D): CB 41.428 41.428 40.873 0.555 RESID 46 (D): H 7.773 7.773 8.175 -0.402 RESID 47 (E): N 118.018 118.018 120.346 -2.328 RESID 47 (E): HA 4.168 4.168 4.190 -0.022 RESID 47 (E): C 177.957 177.957 177.441 0.516 RESID 47 (E): CA 57.977 57.977 58.205 -0.228 RESID 47 (E): CB 30.403 30.403 29.352 1.050 RESID 47 (E): H 7.608 7.608 8.191 -0.583 RESID 48 (V): N 115.277 115.277 111.281 3.996 RESID 48 (V): HA 4.105 4.105 4.413 -0.308 RESID 48 (V): CA 62.377 62.377 62.160 0.217 RESID 48 (V): CB 33.866 33.866 32.390 1.476 RESID 48 (V): H 7.508 7.508 7.474 0.034 RESID 49 (H): N 121.222 121.222 122.603 -1.381 RESID 49 (H): HA 4.611 4.611 4.295 0.316 RESID 49 (H): CA 58.000 58.000 60.794 -2.793 RESID 49 (H): CB 29.529 29.529 30.135 -0.606 RESID 49 (H): H 8.099 8.099 7.867 0.232 RESID 50 (E): HA 4.222 4.222 4.328 -0.106 RESID 50 (E): CA 57.629 57.629 58.772 -1.143 RESID 50 (E): CB 30.423 30.423 29.258 1.165 RESID 51 (E): N 119.589 119.589 116.285 3.304 RESID 51 (E): HA 4.234 4.234 4.331 -0.097 RESID 51 (E): C 176.279 176.279 176.939 -0.660 RESID 51 (E): CA 56.547 56.547 57.346 -0.799 RESID 51 (E): CB 30.581 30.581 30.262 0.319 RESID 51 (E): H 8.121 8.121 7.955 0.166 RESID 52 (E): N 122.410 122.410 116.603 5.807 RESID 52 (E): HA 4.310 4.310 4.517 -0.207 RESID 52 (E): C 176.127 176.127 177.885 -1.758 RESID 52 (E): CA 56.508 56.508 56.539 -0.031 RESID 52 (E): CB 30.565 30.565 31.452 -0.887 RESID 52 (E): H 8.412 8.412 7.819 0.593 RESID 53 (E): N 121.407 121.407 121.329 0.078 RESID 53 (E): HA 4.294 4.294 3.771 0.523 RESID 53 (E): C 176.242 176.242 177.618 -1.376 RESID 53 (E): CA 56.607 56.607 59.214 -2.607 RESID 53 (E): CB 30.439 30.439 28.746 1.693 RESID 53 (E): H 8.361 8.361 8.282 0.079 RESID 54 (F): N 121.128 121.128 118.520 2.608 RESID 54 (F): HA 4.594 4.594 4.402 0.192 RESID 54 (F): C 176.021 176.021 175.288 0.733 RESID 54 (F): CA 57.554 57.554 58.591 -1.037 RESID 54 (F): CB 40.192 40.192 39.441 0.751 RESID 54 (F): H 8.147 8.147 7.930 0.217 RESID 55 (A): N 126.124 126.124 120.804 5.320 RESID 55 (A): HA 4.421 4.421 4.516 -0.095 RESID 55 (A): C 177.391 177.391 178.134 -0.743 RESID 55 (A): CA 52.373 52.373 52.626 -0.252 RESID 55 (A): CB 19.512 19.512 20.449 -0.937 RESID 55 (A): H 8.124 8.124 8.173 -0.049 RESID 56 (V): N 119.019 119.019 118.075 0.944 RESID 56 (V): HA 4.133 4.133 3.898 0.235 RESID 56 (V): C 176.128 176.128 176.408 -0.280 RESID 56 (V): CA 62.306 62.306 63.431 -1.125 RESID 56 (V): CB 33.274 33.274 30.870 2.404 RESID 56 (V): H 7.958 7.958 7.912 0.046 RESID 57 (E): N 124.588 124.588 118.546 6.042 RESID 57 (E): HA 4.495 4.495 4.137 0.358 RESID 57 (E): C 176.082 176.082 177.054 -0.972 RESID 57 (E): CA 56.056 56.056 57.287 -1.231 RESID 57 (E): CB 31.303 31.303 28.992 2.311 RESID 57 (E): H 8.413 8.413 8.155 0.258 RESID 58 (G): N 110.794 110.794 110.230 0.564 RESID 58 (G): C 170.660 170.660 172.854 -2.194 RESID 58 (G): CA 44.857 44.857 43.515 1.342 RESID 58 (G): H 8.040 8.040 7.815 0.225 RESID 59 (P): HA 4.431 4.431 4.381 0.050 RESID 59 (P): CA 63.088 63.088 62.674 0.414 RESID 59 (P): CB 32.474 32.474 33.016 -0.542 RESID 60 (L): N 120.609 120.609 119.280 1.329 RESID 60 (L): C 176.392 176.392 174.936 1.456 RESID 60 (L): CA 53.924 53.924 54.231 -0.307 RESID 60 (L): CB 45.038 45.038 45.380 -0.342 RESID 60 (L): H 8.367 8.367 7.943 0.424 RESID 61 (W): N 124.050 124.050 124.349 -0.299 RESID 61 (W): HA 4.961 4.961 4.887 0.074 RESID 61 (W): CA 56.133 56.133 56.767 -0.634 RESID 61 (W): CB 30.866 30.866 33.273 -2.407 RESID 61 (W): H 9.101 9.101 8.241 0.860 RESID 62 (I): N 121.315 121.315 121.053 0.262 RESID 62 (I): C 174.576 174.576 174.717 -0.141 RESID 62 (I): CA 60.556 60.556 59.630 0.926 RESID 62 (I): CB 40.639 40.639 41.367 -0.728 RESID 62 (I): H 7.863 7.863 8.525 -0.662 RESID 63 (Q): N 127.300 127.300 125.623 1.677 RESID 63 (Q): HA 4.534 4.534 4.905 -0.371 RESID 63 (Q): C 173.768 173.768 173.486 0.282 RESID 63 (Q): CA 54.409 54.409 54.589 -0.180 RESID 63 (Q): CB 30.309 30.309 33.582 -3.273 RESID 63 (Q): H 8.881 8.881 9.263 -0.382 RESID 64 (V): N 123.414 123.414 121.309 2.105 RESID 64 (V): HA 4.677 4.677 4.963 -0.286 RESID 64 (V): C 174.737 174.737 173.973 0.764 RESID 64 (V): CA 60.965 60.965 59.625 1.340 RESID 64 (V): CB 34.420 34.420 35.307 -0.887 RESID 64 (V): H 8.330 8.330 8.450 -0.120 RESID 65 (Q): N 125.152 125.152 123.301 1.851 RESID 65 (Q): HA 4.751 4.751 4.645 0.106 RESID 65 (Q): C 174.043 174.043 174.082 -0.039 RESID 65 (Q): CA 54.421 54.421 54.313 0.108 RESID 65 (Q): CB 31.956 31.956 33.163 -1.207 RESID 65 (Q): H 8.938 8.938 8.767 0.171 RESID 66 (A): N 127.534 127.534 124.795 2.739 RESID 66 (A): HA 4.636 4.636 4.782 -0.146 RESID 66 (A): C 176.740 176.740 176.298 0.442 RESID 66 (A): CA 52.801 52.801 51.283 1.518 RESID 66 (A): CB 19.346 19.346 20.487 -1.141 RESID 66 (A): H 8.808 8.808 8.385 0.423 RESID 67 (L): N 124.609 124.609 124.345 0.264 RESID 67 (L): HA 4.785 4.785 4.736 0.049 RESID 67 (L): C 177.190 177.190 177.023 0.167 RESID 67 (L): CA 53.585 53.585 54.063 -0.478 RESID 67 (L): CB 43.846 43.846 44.012 -0.166 RESID 67 (L): H 8.541 8.541 8.833 -0.292 RESID 68 (D): N 120.713 120.713 119.503 1.210 RESID 68 (D): HA 4.430 4.430 4.453 -0.023 RESID 68 (D): C 177.319 177.319 176.924 0.395 RESID 68 (D): CA 58.090 58.090 56.587 1.504 RESID 68 (D): CB 40.915 40.915 41.118 -0.203 RESID 68 (D): H 8.539 8.539 8.630 -0.091 RESID 69 (K): HA 4.602 4.602 4.397 0.205 RESID 69 (K): C 176.282 176.282 174.324 1.958 RESID 69 (K): CA 55.817 55.817 54.859 0.958 RESID 69 (K): CB 33.563 33.563 32.295 1.268 RESID 70 (G): N 110.325 110.325 105.852 4.473 RESID 70 (G): C 169.572 169.572 171.366 -1.794 RESID 70 (G): CA 45.365 45.365 45.343 0.022 RESID 70 (G): H 6.977 6.977 6.976 0.001 RESID 71 (L): N 116.716 116.716 118.746 -2.030 RESID 71 (L): HA 5.016 5.016 5.063 -0.047 RESID 71 (L): C 174.299 174.299 175.172 -0.873 RESID 71 (L): CA 53.057 53.057 54.310 -1.253 RESID 71 (L): CB 45.892 45.892 46.940 -1.048 RESID 71 (L): H 8.032 8.032 8.513 -0.481 RESID 72 (E): N 120.507 120.507 121.393 -0.886 RESID 72 (E): HA 4.966 4.966 5.009 -0.043 RESID 72 (E): C 174.588 174.588 175.553 -0.965 RESID 72 (E): CA 55.034 55.034 55.944 -0.910 RESID 72 (E): CB 33.392 33.392 31.933 1.459 RESID 72 (E): H 8.739 8.739 8.487 0.252 RESID 73 (I): N 127.226 127.226 122.299 4.927 RESID 73 (I): HA 4.526 4.526 4.517 0.009 RESID 73 (I): C 173.786 173.786 174.283 -0.497 RESID 73 (I): CA 60.428 60.428 59.783 0.645 RESID 73 (I): CB 39.105 39.105 40.005 -0.900 RESID 73 (I): H 8.755 8.755 8.700 0.055 RESID 74 (I): N 126.107 126.107 127.424 -1.317 RESID 74 (I): HA 4.666 4.666 4.699 -0.033 RESID 74 (I): C 175.304 175.304 174.587 0.717 RESID 74 (I): CA 60.808 60.808 59.465 1.343 RESID 74 (I): CB 40.432 40.432 41.071 -0.639 RESID 74 (I): H 8.691 8.691 8.943 -0.252 RESID 75 (V): N 128.967 128.967 120.935 8.032 RESID 75 (V): HA 4.605 4.605 5.320 -0.715 RESID 75 (V): C 174.187 174.187 174.543 -0.356 RESID 75 (V): CA 61.420 61.420 59.782 1.638 RESID 75 (V): CB 33.645 33.645 34.929 -1.284 RESID 75 (V): H 9.178 9.178 9.089 0.089 RESID 76 (T): HA 5.743 5.743 4.970 0.773 RESID 76 (T): CA 59.957 59.957 59.446 0.512 RESID 76 (T): CB 71.833 71.833 71.634 0.199 RESID 77 (K): N 124.204 124.204 119.917 4.287 RESID 77 (K): HA 4.588 4.588 4.912 -0.324 RESID 77 (K): CA 55.751 55.751 55.108 0.643 RESID 77 (K): CB 33.947 33.947 35.514 -1.567 RESID 77 (K): H 8.688 8.688 8.442 0.246 RESID 78 (A): N 125.102 125.102 121.537 3.565 RESID 78 (A): HA 3.976 3.976 4.445 -0.469 RESID 78 (A): C 176.776 176.776 176.057 0.719 RESID 78 (A): CA 52.431 52.431 51.041 1.390 RESID 78 (A): CB 19.542 19.542 21.238 -1.696 RESID 78 (A): H 8.137 8.137 8.150 -0.013 RESID 79 (Q): HA 4.085 4.085 4.616 -0.531 RESID 79 (Q): CA 55.540 55.540 54.836 0.704 RESID 79 (Q): CB 29.617 29.617 31.440 -1.823 RESID 80 (L): HA 4.295 4.295 4.677 -0.382 RESID 80 (L): CA 55.034 55.034 54.912 0.122 RESID 80 (L): CB 42.320 42.320 42.032 0.288 RESID 81 (S): N 116.580 116.580 116.453 0.127 RESID 81 (S): HA 4.291 4.291 4.210 0.081 RESID 81 (S): C 174.770 174.770 176.008 -1.238 RESID 81 (S): CA 58.674 58.674 59.986 -1.312 RESID 81 (S): CB 63.931 63.931 63.078 0.853 RESID 81 (S): H 8.214 8.214 8.527 -0.313 RESID 82 (K): N 122.968 122.968 122.085 0.883 RESID 82 (K): HA 4.283 4.283 4.108 0.175 RESID 82 (K): C 176.222 176.222 178.568 -2.346 RESID 82 (K): CA 56.542 56.542 58.107 -1.565 RESID 82 (K): CB 32.941 32.941 31.575 1.366 RESID 82 (K): H 8.255 8.255 8.354 -0.099 RESID 83 (D): N 120.305 120.305 119.318 0.987 RESID 83 (D): HA 4.546 4.546 4.530 0.016 RESID 83 (D): C 176.527 176.527 176.893 -0.366 RESID 83 (D): CA 54.864 54.864 55.741 -0.877 RESID 83 (D): CB 41.156 41.156 40.944 0.212 RESID 83 (D): H 8.158 8.158 8.112 0.046 RESID 84 (L): N 121.499 121.499 118.789 2.710 RESID 84 (L): HA 4.183 4.183 4.324 -0.141 RESID 84 (L): C 177.585 177.585 178.114 -0.529 RESID 84 (L): CA 56.042 56.042 56.468 -0.426 RESID 84 (L): CB 42.379 42.379 42.577 -0.198 RESID 84 (L): H 7.955 7.955 7.625 0.330 RESID 85 (D): N 119.668 119.668 119.363 0.305 RESID 85 (D): HA 4.500 4.500 4.442 0.058 RESID 85 (D): C 176.445 176.445 176.195 0.250 RESID 85 (D): CA 55.143 55.143 55.284 -0.141 RESID 85 (D): CB 41.116 41.116 41.467 -0.351 RESID 85 (D): H 8.207 8.207 7.975 0.232 RESID 86 (K): N 119.760 119.760 116.318 3.442 RESID 86 (K): HA 4.253 4.253 3.979 0.274 RESID 86 (K): C 176.336 176.336 175.393 0.943 RESID 86 (K): CA 56.519 56.519 57.081 -0.562 RESID 86 (K): CB 33.072 33.072 32.183 0.889 RESID 86 (K): H 7.843 7.843 7.943 -0.100 RESID 87 (L): N 122.086 122.086 120.491 1.595 RESID 87 (L): HA 4.309 4.309 4.339 -0.030 RESID 87 (L): C 176.952 176.952 177.555 -0.603 RESID 87 (L): CA 55.369 55.369 54.963 0.406 RESID 87 (L): CB 42.407 42.407 41.749 0.658 RESID 87 (L): H 8.008 8.008 8.124 -0.116 RESID 88 (V): N 122.409 122.409 118.988 3.421 RESID 88 (V): HA 4.374 4.374 4.521 -0.147 RESID 88 (V): C 174.225 174.225 174.540 -0.315 RESID 88 (V): CA 59.992 59.992 59.873 0.119 RESID 88 (V): CB 32.946 32.946 33.185 -0.239 RESID 88 (V): H 7.919 7.919 8.193 -0.274 RESID 89 (P): HA 4.370 4.370 4.726 -0.356 RESID 89 (P): C 176.035 176.035 176.355 -0.320 RESID 89 (P): CA 63.592 63.592 63.137 0.455 RESID 89 (P): CB 32.218 32.218 30.726 1.492 N HA C CA CB H RESID 3 (I): -2.693 -0.130 -0.919 0.559 -0.075 0.032 RESID 4 (E): 0.362 -0.147 -0.013 0.747 -0.385 -0.079 RESID 5 (R): 2.389 -0.067 -0.178 0.489 -0.654 0.214 RESID 6 (I): 2.712 -0.031 -0.054 0.433 -0.021 -0.389 RESID 7 (N): -2.945 -0.283 1.048 0.684 -0.686 0.427 RESID 8 (E): 2.837 0.073 -1.176 1.273 0.209 -0.019 RESID 9 (H): -1.946 0.159 ----- -0.506 0.579 -0.437 RESID 10 (T): -1.809 0.916 -0.437 -1.108 1.540 -1.434 RESID 11 (V): 5.876 -0.184 -1.463 0.648 0.425 0.442 RESID 12 (K): 4.466 0.090 -1.641 -0.290 0.563 0.357 RESID 13 (F): 9.568 -0.177 -0.574 -0.065 -0.311 0.010 RESID 14 (Y): 0.807 -0.075 1.440 -0.109 -1.335 -0.632 RESID 15 (M): -1.272 -0.320 -0.194 0.881 1.472 -0.712 RESID 16 (S): -3.053 0.054 0.149 -0.658 1.029 0.392 RESID 17 (Y): -3.288 0.098 0.557 1.781 -0.653 -0.051 RESID 18 (G): 1.253 ----- -0.484 0.859 ----- -0.366 RESID 19 (D): 0.740 -0.128 0.357 0.008 -0.078 -0.054 RESID 20 (I): -2.008 -0.117 0.281 1.202 0.888 0.246 RESID 21 (E): -0.215 0.362 2.736 -0.320 0.119 -0.342 RESID 22 (D): 3.066 -0.003 -0.191 0.889 -0.151 0.690 RESID 23 (R): -0.598 -0.031 -1.124 -0.009 0.112 -0.360 RESID 24 (G): 0.363 ----- -0.689 0.044 ----- 0.097 RESID 25 (F): -1.989 -0.013 -0.759 -0.281 1.808 -0.780 RESID 26 (D): 3.309 -0.090 -0.065 0.793 0.385 0.441 RESID 27 (R): -0.408 -0.130 -0.991 1.035 -0.491 0.290 RESID 28 (E): 0.190 -0.385 -0.430 0.322 -0.462 -0.071 RESID 29 (E): -2.208 -0.075 -0.810 -0.231 1.302 -0.144 RESID 30 (I): -3.602 -0.050 -1.538 -3.643 -0.919 -0.885 RESID 31 (W): 0.980 -0.158 1.622 1.799 0.425 0.004 RESID 32 (Y): -1.730 0.058 0.445 1.012 1.087 0.335 RESID 33 (N): 0.984 -0.012 0.187 -0.612 -0.465 0.415 RESID 34 (R): 0.502 0.257 0.619 -1.882 -0.915 -0.127 RESID 35 (E): 2.546 -0.080 1.296 1.114 0.709 -0.469 RESID 36 (R): -0.332 -0.144 -0.504 0.711 -0.145 -0.310 RESID 37 (S): -2.066 -0.277 1.997 0.591 -0.203 -0.002 RESID 38 (E): -1.269 -0.412 -1.780 0.500 -0.374 0.039 RESID 39 (E): -0.030 0.050 0.720 1.159 1.100 -0.142 RESID 40 (L): -0.537 -0.330 -1.150 0.079 -0.710 -0.203 RESID 41 (F): 1.361 -0.327 -1.372 -0.426 -0.020 0.426 RESID 42 (W): -2.397 -0.028 0.670 -1.706 0.329 -0.422 RESID 43 (E): 1.456 0.245 0.498 0.464 0.087 0.141 RESID 44 (V): 3.084 -0.141 0.709 1.121 0.675 0.718 RESID 45 (M): -1.837 -0.078 0.549 -0.740 -0.847 -0.207 RESID 46 (D): -1.121 0.202 ----- -0.472 0.555 -0.402 RESID 47 (E): -2.328 -0.022 0.516 -0.228 1.050 -0.583 RESID 48 (V): 3.996 -0.308 ----- 0.217 1.476 0.034 RESID 49 (H): -1.381 0.316 ----- -2.793 -0.606 0.232 RESID 50 (E): ----- -0.106 ----- -1.143 1.165 ----- RESID 51 (E): 3.304 -0.097 -0.660 -0.799 0.319 0.166 RESID 52 (E): 5.807 -0.207 -1.758 -0.031 -0.887 0.593 RESID 53 (E): 0.078 0.523 -1.376 -2.607 1.693 0.079 RESID 54 (F): 2.608 0.192 0.733 -1.037 0.751 0.217 RESID 55 (A): 5.320 -0.095 -0.743 -0.252 -0.937 -0.049 RESID 56 (V): 0.944 0.235 -0.280 -1.125 2.404 0.046 RESID 57 (E): 6.042 0.358 -0.972 -1.231 2.311 0.258 RESID 58 (G): 0.564 ----- -2.194 1.342 ----- 0.225 RESID 59 (P): ----- 0.050 ----- 0.414 -0.542 ----- RESID 60 (L): 1.329 ----- 1.456 -0.307 -0.342 0.424 RESID 61 (W): -0.299 0.074 ----- -0.634 -2.407 0.860 RESID 62 (I): 0.262 ----- -0.141 0.926 -0.728 -0.662 RESID 63 (Q): 1.677 -0.371 0.282 -0.180 -3.273 -0.382 RESID 64 (V): 2.105 -0.286 0.764 1.340 -0.887 -0.120 RESID 65 (Q): 1.851 0.106 -0.039 0.108 -1.207 0.171 RESID 66 (A): 2.739 -0.146 0.442 1.518 -1.141 0.423 RESID 67 (L): 0.264 0.049 0.167 -0.478 -0.166 -0.292 RESID 68 (D): 1.210 -0.023 0.395 1.504 -0.203 -0.091 RESID 69 (K): ----- 0.205 1.958 0.958 1.268 ----- RESID 70 (G): 4.473 ----- -1.794 0.022 ----- 0.001 RESID 71 (L): -2.030 -0.047 -0.873 -1.253 -1.048 -0.481 RESID 72 (E): -0.886 -0.043 -0.965 -0.910 1.459 0.252 RESID 73 (I): 4.927 0.009 -0.497 0.645 -0.900 0.055 RESID 74 (I): -1.317 -0.033 0.717 1.343 -0.639 -0.252 RESID 75 (V): 8.032 -0.715 -0.356 1.638 -1.284 0.089 RESID 76 (T): ----- 0.773 ----- 0.512 0.199 ----- RESID 77 (K): 4.287 -0.324 ----- 0.643 -1.567 0.246 RESID 78 (A): 3.565 -0.469 0.719 1.390 -1.696 -0.013 RESID 79 (Q): ----- -0.531 ----- 0.704 -1.823 ----- RESID 80 (L): ----- -0.382 ----- 0.122 0.288 ----- RESID 81 (S): 0.127 0.081 -1.238 -1.312 0.853 -0.313 RESID 82 (K): 0.883 0.175 -2.346 -1.565 1.366 -0.099 RESID 83 (D): 0.987 0.016 -0.366 -0.877 0.212 0.046 RESID 84 (L): 2.710 -0.141 -0.529 -0.426 -0.198 0.330 RESID 85 (D): 0.305 0.058 0.250 -0.141 -0.351 0.232 RESID 86 (K): 3.442 0.274 0.943 -0.562 0.889 -0.100 RESID 87 (L): 1.595 -0.030 -0.603 0.406 0.658 -0.116 RESID 88 (V): 3.421 -0.147 -0.315 0.119 -0.239 -0.274 RESID 89 (P): ----- -0.356 -0.320 0.455 1.492 ----- DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 81 Average Difference: -1.025 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 89 Average Difference: 0.059 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 77 Average Difference: 0.150 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 88 Average Difference: -0.050 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 84 Average Difference: -0.017 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 81 Average Difference: 0.027 +/- 0.386 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 127.521 -3.569 RESID 2 (E): HA 4.681 4.681 4.802 -0.121 RESID 2 (E): C 174.704 174.704 175.250 -0.546 RESID 2 (E): CA 55.866 55.866 55.589 0.277 RESID 2 (E): CB 32.406 32.406 31.264 1.142 RESID 2 (E): H 8.571 8.571 9.137 -0.566 RESID 3 (I): N 121.558 121.558 123.577 -2.019 RESID 3 (I): HA 4.712 4.712 4.280 0.432 RESID 3 (I): C 174.736 174.736 176.559 -1.823 RESID 3 (I): CA 60.277 60.277 60.591 -0.314 RESID 3 (I): CB 40.861 40.861 38.260 2.601 RESID 3 (I): H 8.565 8.565 8.600 -0.035 RESID 4 (E): N 126.319 126.319 126.316 0.003 RESID 4 (E): HA 4.561 4.561 4.632 -0.071 RESID 4 (E): C 174.708 174.708 174.495 0.213 RESID 4 (E): CA 55.228 55.228 54.798 0.430 RESID 4 (E): CB 33.009 33.009 33.712 -0.703 RESID 4 (E): H 9.153 9.153 8.941 0.212 RESID 5 (R): N 127.727 127.727 125.572 2.155 RESID 5 (R): HA 4.560 4.560 4.620 -0.061 RESID 5 (R): C 175.807 175.807 176.169 -0.362 RESID 5 (R): CA 55.123 55.123 54.814 0.309 RESID 5 (R): CB 29.653 29.653 29.977 -0.324 RESID 5 (R): H 9.002 9.002 8.786 0.216 RESID 6 (I): N 129.149 129.149 127.906 1.243 RESID 6 (I): HA 3.904 3.904 3.920 -0.016 RESID 6 (I): C 176.468 176.468 176.475 -0.007 RESID 6 (I): CA 62.971 62.971 62.776 0.195 RESID 6 (I): CB 38.162 38.162 37.882 0.280 RESID 6 (I): H 8.030 8.030 8.483 -0.453 RESID 7 (N): N 112.808 112.808 115.947 -3.139 RESID 7 (N): HA 4.559 4.559 4.803 -0.244 RESID 7 (N): C 175.254 175.254 174.183 1.071 RESID 7 (N): CA 52.853 52.853 51.938 0.915 RESID 7 (N): CB 38.275 38.275 39.089 -0.814 RESID 7 (N): H 8.147 8.147 7.831 0.316 RESID 8 (E): N 121.087 121.087 118.646 2.441 RESID 8 (E): HA 4.050 4.050 4.033 0.017 RESID 8 (E): C 176.486 176.486 176.180 0.306 RESID 8 (E): CA 59.802 59.802 58.078 1.724 RESID 8 (E): CB 29.451 29.451 29.238 0.213 RESID 8 (E): H 8.770 8.770 8.567 0.203 RESID 9 (H): N 113.719 113.719 113.577 0.142 RESID 9 (H): HA 4.965 4.965 4.840 0.125 RESID 9 (H): CA 55.805 55.805 56.097 -0.292 RESID 9 (H): CB 32.984 32.984 32.542 0.442 RESID 9 (H): H 7.921 7.921 8.241 -0.320 RESID 10 (T): N 116.218 116.218 117.501 -1.283 RESID 10 (T): HA 5.736 5.736 5.249 0.487 RESID 10 (T): C 173.396 173.396 173.331 0.065 RESID 10 (T): CA 62.820 62.820 62.447 0.373 RESID 10 (T): CB 71.465 71.465 70.483 0.982 RESID 10 (T): H 7.349 7.349 8.760 -1.411 RESID 11 (V): N 124.880 124.880 121.243 3.637 RESID 11 (V): HA 4.857 4.857 5.015 -0.158 RESID 11 (V): C 172.156 172.156 173.826 -1.670 RESID 11 (V): CA 59.876 59.876 59.160 0.716 RESID 11 (V): CB 35.986 35.986 35.374 0.612 RESID 11 (V): H 9.043 9.043 9.041 0.002 RESID 12 (K): N 124.164 124.164 119.379 4.785 RESID 12 (K): HA 5.584 5.584 5.390 0.194 RESID 12 (K): C 173.380 173.380 174.982 -1.602 RESID 12 (K): CA 54.205 54.205 54.617 -0.412 RESID 12 (K): CB 37.457 37.457 36.815 0.642 RESID 12 (K): H 8.884 8.884 8.302 0.582 RESID 13 (F): N 124.228 124.228 114.312 9.916 RESID 13 (F): HA 5.328 5.328 5.566 -0.238 RESID 13 (F): C 172.237 172.237 172.892 -0.655 RESID 13 (F): CA 55.986 55.986 55.771 0.215 RESID 13 (F): CB 41.916 41.916 42.337 -0.421 RESID 13 (F): H 8.989 8.989 8.902 0.087 RESID 14 (Y): N 121.263 121.263 122.217 -0.954 RESID 14 (Y): HA 5.387 5.387 5.375 0.012 RESID 14 (Y): C 174.713 174.713 173.614 1.099 RESID 14 (Y): CA 55.953 55.953 55.811 0.142 RESID 14 (Y): CB 41.508 41.508 41.718 -0.210 RESID 14 (Y): H 8.670 8.670 8.905 -0.235 RESID 15 (M): N 124.869 124.869 128.873 -4.004 RESID 15 (M): HA 4.417 4.417 4.828 -0.411 RESID 15 (M): C 173.614 173.614 173.924 -0.310 RESID 15 (M): CA 54.305 54.305 53.637 0.668 RESID 15 (M): CB 37.439 37.439 35.206 2.233 RESID 15 (M): H 7.927 7.927 8.750 -0.823 RESID 16 (S): N 120.626 120.626 123.028 -2.402 RESID 16 (S): HA 4.396 4.396 4.310 0.086 RESID 16 (S): C 175.508 175.508 175.925 -0.417 RESID 16 (S): CA 57.637 57.637 57.669 -0.032 RESID 16 (S): CB 65.033 65.033 63.801 1.232 RESID 16 (S): H 9.061 9.061 8.506 0.555 RESID 17 (Y): N 119.917 119.917 124.385 -4.468 RESID 17 (Y): HA 4.360 4.360 4.191 0.169 RESID 17 (Y): C 178.684 178.684 178.107 0.577 RESID 17 (Y): CA 61.956 61.956 60.810 1.146 RESID 17 (Y): CB 36.989 36.989 37.476 -0.487 RESID 17 (Y): H 8.411 8.411 8.441 -0.030 RESID 18 (G): N 107.011 107.011 105.995 1.016 RESID 18 (G): C 175.454 175.454 175.840 -0.386 RESID 18 (G): CA 47.446 47.446 46.507 0.939 RESID 18 (G): H 8.534 8.534 8.783 -0.249 RESID 19 (D): N 122.947 122.947 121.855 1.092 RESID 19 (D): HA 4.392 4.392 4.477 -0.085 RESID 19 (D): C 179.020 179.020 178.348 0.672 RESID 19 (D): CA 57.443 57.443 57.130 0.313 RESID 19 (D): CB 40.914 40.914 41.008 -0.094 RESID 19 (D): H 7.788 7.788 7.846 -0.058 RESID 20 (I): N 119.114 119.114 120.256 -1.142 RESID 20 (I): HA 3.528 3.528 3.667 -0.139 RESID 20 (I): C 177.939 177.939 177.989 -0.050 RESID 20 (I): CA 66.310 66.310 65.263 1.048 RESID 20 (I): CB 38.886 38.886 37.998 0.888 RESID 20 (I): H 7.762 7.762 7.286 0.476 RESID 21 (E): N 119.999 119.999 119.763 0.236 RESID 21 (E): HA 4.582 4.582 4.222 0.360 RESID 21 (E): C 181.888 181.888 179.276 2.612 RESID 21 (E): CA 59.207 59.207 59.125 0.082 RESID 21 (E): CB 29.414 29.414 29.138 0.276 RESID 21 (E): H 8.113 8.113 8.199 -0.086 RESID 22 (D): N 122.667 122.667 119.618 3.049 RESID 22 (D): HA 4.474 4.474 4.468 0.006 RESID 22 (D): C 178.184 178.184 178.566 -0.382 RESID 22 (D): CA 57.335 57.335 56.404 0.930 RESID 22 (D): CB 40.867 40.867 41.073 -0.206 RESID 22 (D): H 8.699 8.699 7.864 0.835 RESID 23 (R): N 116.862 116.862 117.148 -0.286 RESID 23 (R): HA 4.344 4.344 4.348 -0.004 RESID 23 (R): C 176.101 176.101 176.905 -0.804 RESID 23 (R): CA 56.652 56.652 56.610 0.042 RESID 23 (R): CB 30.797 30.797 30.701 0.096 RESID 23 (R): H 7.380 7.380 8.213 -0.833 RESID 24 (G): N 106.318 106.318 106.061 0.257 RESID 24 (G): C 174.117 174.117 174.707 -0.590 RESID 24 (G): CA 45.493 45.493 45.410 0.083 RESID 24 (G): H 8.004 8.004 7.841 0.163 RESID 25 (F): N 118.274 118.274 120.248 -1.974 RESID 25 (F): HA 4.622 4.622 4.587 0.035 RESID 25 (F): C 174.127 174.127 175.024 -0.897 RESID 25 (F): CA 56.930 56.930 57.774 -0.844 RESID 25 (F): CB 41.871 41.871 39.958 1.913 RESID 25 (F): H 7.550 7.550 8.413 -0.863 RESID 26 (D): N 121.320 121.320 118.156 3.164 RESID 26 (D): HA 4.894 4.894 5.360 -0.466 RESID 26 (D): C 177.370 177.370 177.568 -0.198 RESID 26 (D): CA 53.107 53.107 52.408 0.699 RESID 26 (D): CB 44.066 44.066 43.545 0.521 RESID 26 (D): H 8.891 8.891 8.302 0.589 RESID 27 (R): N 124.100 124.100 124.732 -0.632 RESID 27 (R): HA 3.842 3.842 3.943 -0.101 RESID 27 (R): C 176.201 176.201 178.135 -1.934 RESID 27 (R): CA 59.857 59.857 59.308 0.549 RESID 27 (R): CB 29.675 29.675 29.906 -0.231 RESID 27 (R): H 9.033 9.033 8.823 0.210 RESID 28 (E): N 118.451 118.451 119.334 -0.883 RESID 28 (E): HA 4.037 4.037 4.403 -0.366 RESID 28 (E): C 178.889 178.889 178.946 -0.057 RESID 28 (E): CA 59.255 59.255 59.441 -0.186 RESID 28 (E): CB 29.450 29.450 29.823 -0.373 RESID 28 (E): H 8.362 8.362 8.420 -0.058 RESID 29 (E): N 118.302 118.302 120.169 -1.867 RESID 29 (E): HA 4.085 4.085 4.228 -0.143 RESID 29 (E): C 178.137 178.137 179.117 -0.980 RESID 29 (E): CA 58.960 58.960 59.244 -0.284 RESID 29 (E): CB 30.452 30.452 29.226 1.226 RESID 29 (E): H 7.821 7.821 8.051 -0.230 RESID 30 (I): N 115.456 115.456 119.293 -3.837 RESID 30 (I): HA 3.627 3.627 3.764 -0.137 RESID 30 (I): C 176.229 176.229 178.123 -1.894 RESID 30 (I): CA 62.063 62.063 65.983 -3.920 RESID 30 (I): CB 35.940 35.940 36.925 -0.985 RESID 30 (I): H 7.363 7.363 8.439 -1.076 RESID 31 (W): N 116.714 116.714 119.257 -2.543 RESID 31 (W): HA 4.150 4.150 4.183 -0.033 RESID 31 (W): C 178.092 178.092 179.102 -1.010 RESID 31 (W): CA 59.618 59.618 60.217 -0.599 RESID 31 (W): CB 29.628 29.628 28.893 0.735 RESID 31 (W): H 7.410 7.410 7.498 -0.088 RESID 32 (Y): N 112.769 112.769 114.073 -1.304 RESID 32 (Y): HA 4.766 4.766 4.694 0.072 RESID 32 (Y): C 175.767 175.767 175.950 -0.183 RESID 32 (Y): CA 58.632 58.632 58.423 0.209 RESID 32 (Y): CB 40.222 40.222 38.365 1.857 RESID 32 (Y): H 7.577 7.577 7.474 0.103 RESID 33 (N): N 120.521 120.521 119.291 1.230 RESID 33 (N): HA 5.048 5.048 5.033 0.015 RESID 33 (N): C 174.851 174.851 174.474 0.377 RESID 33 (N): CA 52.320 52.320 52.993 -0.673 RESID 33 (N): CB 39.213 39.213 39.576 -0.363 RESID 33 (N): H 8.364 8.364 7.995 0.369 RESID 34 (R): N 126.163 126.163 125.488 0.675 RESID 34 (R): HA 4.185 4.185 4.100 0.085 RESID 34 (R): C 178.509 178.509 178.031 0.478 RESID 34 (R): CA 58.504 58.504 59.513 -1.009 RESID 34 (R): CB 29.493 29.493 29.975 -0.482 RESID 34 (R): H 8.830 8.830 8.939 -0.109 RESID 35 (E): N 118.994 118.994 116.768 2.226 RESID 35 (E): HA 4.160 4.160 4.138 0.022 RESID 35 (E): C 179.839 179.839 178.517 1.322 RESID 35 (E): CA 60.191 60.191 59.375 0.816 RESID 35 (E): CB 29.433 29.433 28.524 0.909 RESID 35 (E): H 8.380 8.380 8.949 -0.569 RESID 36 (R): N 119.197 119.197 118.837 0.360 RESID 36 (R): HA 4.400 4.400 4.547 -0.147 RESID 36 (R): C 178.217 178.217 178.729 -0.512 RESID 36 (R): CA 57.394 57.394 56.716 0.678 RESID 36 (R): CB 29.535 29.535 29.549 -0.014 RESID 36 (R): H 7.686 7.686 7.915 -0.229 RESID 37 (S): N 114.607 114.607 116.908 -2.301 RESID 37 (S): HA 3.899 3.899 4.200 -0.301 RESID 37 (S): C 178.298 178.298 176.347 1.951 RESID 37 (S): CA 62.455 62.455 61.886 0.570 RESID 37 (S): CB 62.542 62.542 62.759 -0.217 RESID 37 (S): H 8.282 8.282 8.202 0.080 RESID 38 (E): N 121.063 121.063 122.187 -1.124 RESID 38 (E): HA 3.756 3.756 4.183 -0.427 RESID 38 (E): C 177.182 177.182 178.912 -1.730 RESID 38 (E): CA 60.298 60.298 59.866 0.432 RESID 38 (E): CB 29.274 29.274 29.654 -0.380 RESID 38 (E): H 7.849 7.849 8.074 -0.225 RESID 39 (E): N 119.119 119.119 118.921 0.198 RESID 39 (E): HA 4.229 4.229 4.237 -0.008 RESID 39 (E): C 179.781 179.781 178.775 1.006 RESID 39 (E): CA 60.172 60.172 58.803 1.369 RESID 39 (E): CB 30.059 30.059 29.090 0.969 RESID 39 (E): H 7.686 7.686 7.855 -0.169 RESID 40 (L): N 120.164 120.164 120.593 -0.429 RESID 40 (L): HA 3.692 3.692 3.622 0.070 RESID 40 (L): C 177.155 177.155 177.896 -0.741 RESID 40 (L): CA 58.264 58.264 58.122 0.142 RESID 40 (L): CB 40.449 40.449 41.179 -0.730 RESID 40 (L): H 7.739 7.739 7.876 -0.137 RESID 41 (F): N 118.207 118.207 117.117 1.090 RESID 41 (F): HA 3.805 3.805 4.167 -0.362 RESID 41 (F): C 176.387 176.387 177.920 -1.533 RESID 41 (F): CA 61.364 61.364 62.101 -0.737 RESID 41 (F): CB 38.069 38.069 38.053 0.015 RESID 41 (F): H 7.825 7.825 7.315 0.510 RESID 42 (W): N 117.448 117.448 118.118 -0.670 RESID 42 (W): HA 4.124 4.124 4.263 -0.139 RESID 42 (W): C 179.071 179.071 178.278 0.793 RESID 42 (W): CA 60.079 60.079 60.837 -0.757 RESID 42 (W): CB 29.454 29.454 29.307 0.147 RESID 42 (W): H 8.266 8.266 8.861 -0.595 RESID 43 (E): N 120.573 120.573 118.897 1.676 RESID 43 (E): HA 4.159 4.159 4.041 0.118 RESID 43 (E): C 179.556 179.556 178.994 0.562 RESID 43 (E): CA 60.181 60.181 59.382 0.799 RESID 43 (E): CB 29.502 29.502 29.289 0.213 RESID 43 (E): H 7.918 7.918 7.777 0.141 RESID 44 (V): N 119.502 119.502 116.596 2.906 RESID 44 (V): HA 3.445 3.445 3.614 -0.169 RESID 44 (V): C 178.356 178.356 177.616 0.740 RESID 44 (V): CA 66.390 66.390 64.644 1.746 RESID 44 (V): CB 31.220 31.220 30.305 0.915 RESID 44 (V): H 7.947 7.947 7.600 0.347 RESID 45 (M): N 117.691 117.691 119.266 -1.575 RESID 45 (M): HA 4.118 4.118 4.152 -0.034 RESID 45 (M): C 179.207 179.207 178.722 0.485 RESID 45 (M): CA 56.677 56.677 58.059 -1.382 RESID 45 (M): CB 31.094 31.094 31.933 -0.839 RESID 45 (M): H 7.998 7.998 8.081 -0.083 RESID 46 (D): N 119.109 119.109 120.288 -1.179 RESID 46 (D): HA 4.541 4.541 3.811 0.730 RESID 46 (D): CA 56.942 56.942 56.846 0.097 RESID 46 (D): CB 41.428 41.428 40.664 0.764 RESID 46 (D): H 7.773 7.773 8.117 -0.344 RESID 47 (E): N 118.018 118.018 118.253 -0.235 RESID 47 (E): HA 4.168 4.168 4.157 0.011 RESID 47 (E): C 177.957 177.957 177.791 0.166 RESID 47 (E): CA 57.977 57.977 58.611 -0.634 RESID 47 (E): CB 30.403 30.403 29.733 0.670 RESID 47 (E): H 7.608 7.608 7.755 -0.147 RESID 48 (V): N 115.277 115.277 109.262 6.015 RESID 48 (V): HA 4.105 4.105 4.565 -0.460 RESID 48 (V): CA 62.377 62.377 61.683 0.694 RESID 48 (V): CB 33.866 33.866 32.690 1.176 RESID 48 (V): H 7.508 7.508 7.808 -0.300 RESID 49 (H): N 121.222 121.222 122.560 -1.338 RESID 49 (H): HA 4.611 4.611 4.215 0.396 RESID 49 (H): CA 58.000 58.000 60.462 -2.462 RESID 49 (H): CB 29.529 29.529 30.055 -0.526 RESID 49 (H): H 8.099 8.099 7.740 0.359 RESID 50 (E): HA 4.222 4.222 4.373 -0.151 RESID 50 (E): CA 57.629 57.629 58.546 -0.917 RESID 50 (E): CB 30.423 30.423 29.005 1.418 RESID 51 (E): N 119.589 119.589 119.041 0.548 RESID 51 (E): HA 4.234 4.234 4.420 -0.186 RESID 51 (E): C 176.279 176.279 178.786 -2.507 RESID 51 (E): CA 56.547 56.547 57.836 -1.289 RESID 51 (E): CB 30.581 30.581 30.841 -0.260 RESID 51 (E): H 8.121 8.121 8.255 -0.134 RESID 52 (E): N 122.410 122.410 120.603 1.807 RESID 52 (E): HA 4.310 4.310 4.108 0.202 RESID 52 (E): C 176.127 176.127 178.105 -1.978 RESID 52 (E): CA 56.508 56.508 58.889 -2.381 RESID 52 (E): CB 30.565 30.565 29.413 1.152 RESID 52 (E): H 8.412 8.412 8.637 -0.225 RESID 53 (E): N 121.407 121.407 118.961 2.446 RESID 53 (E): HA 4.294 4.294 4.062 0.232 RESID 53 (E): C 176.242 176.242 178.006 -1.764 RESID 53 (E): CA 56.607 56.607 58.704 -2.097 RESID 53 (E): CB 30.439 30.439 29.029 1.410 RESID 53 (E): H 8.361 8.361 8.216 0.145 RESID 54 (F): N 121.128 121.128 119.331 1.797 RESID 54 (F): HA 4.594 4.594 4.617 -0.023 RESID 54 (F): C 176.021 176.021 174.916 1.105 RESID 54 (F): CA 57.554 57.554 57.526 0.028 RESID 54 (F): CB 40.192 40.192 40.660 -0.468 RESID 54 (F): H 8.147 8.147 7.932 0.215 RESID 55 (A): N 126.124 126.124 121.100 5.024 RESID 55 (A): HA 4.421 4.421 4.551 -0.130 RESID 55 (A): C 177.391 177.391 177.492 -0.101 RESID 55 (A): CA 52.373 52.373 52.779 -0.406 RESID 55 (A): CB 19.512 19.512 20.599 -1.087 RESID 55 (A): H 8.124 8.124 8.246 -0.122 RESID 56 (V): N 119.019 119.019 117.916 1.103 RESID 56 (V): HA 4.133 4.133 4.433 -0.300 RESID 56 (V): C 176.128 176.128 176.574 -0.446 RESID 56 (V): CA 62.306 62.306 62.782 -0.476 RESID 56 (V): CB 33.274 33.274 31.233 2.041 RESID 56 (V): H 7.958 7.958 8.111 -0.153 RESID 57 (E): N 124.588 124.588 118.654 5.934 RESID 57 (E): HA 4.495 4.495 4.132 0.363 RESID 57 (E): C 176.082 176.082 176.640 -0.558 RESID 57 (E): CA 56.056 56.056 57.084 -1.028 RESID 57 (E): CB 31.303 31.303 29.186 2.118 RESID 57 (E): H 8.413 8.413 8.510 -0.097 RESID 58 (G): N 110.794 110.794 108.981 1.813 RESID 58 (G): C 170.660 170.660 172.250 -1.590 RESID 58 (G): CA 44.857 44.857 42.945 1.912 RESID 58 (G): H 8.040 8.040 7.460 0.580 RESID 59 (P): HA 4.431 4.431 4.462 -0.031 RESID 59 (P): CA 63.088 63.088 62.715 0.374 RESID 59 (P): CB 32.474 32.474 33.175 -0.701 RESID 60 (L): N 120.609 120.609 118.933 1.676 RESID 60 (L): C 176.392 176.392 175.092 1.300 RESID 60 (L): CA 53.924 53.924 54.323 -0.399 RESID 60 (L): CB 45.038 45.038 45.648 -0.610 RESID 60 (L): H 8.367 8.367 8.055 0.312 RESID 61 (W): N 124.050 124.050 124.660 -0.610 RESID 61 (W): HA 4.961 4.961 4.858 0.103 RESID 61 (W): CA 56.133 56.133 56.802 -0.669 RESID 61 (W): CB 30.866 30.866 33.409 -2.543 RESID 61 (W): H 9.101 9.101 8.239 0.862 RESID 62 (I): N 121.315 121.315 121.009 0.306 RESID 62 (I): C 174.576 174.576 174.709 -0.133 RESID 62 (I): CA 60.556 60.556 59.375 1.181 RESID 62 (I): CB 40.639 40.639 41.085 -0.446 RESID 62 (I): H 7.863 7.863 8.506 -0.643 RESID 63 (Q): N 127.300 127.300 125.390 1.910 RESID 63 (Q): HA 4.534 4.534 4.875 -0.341 RESID 63 (Q): C 173.768 173.768 173.520 0.248 RESID 63 (Q): CA 54.409 54.409 55.082 -0.673 RESID 63 (Q): CB 30.309 30.309 33.292 -2.983 RESID 63 (Q): H 8.881 8.881 9.133 -0.252 RESID 64 (V): N 123.414 123.414 121.381 2.033 RESID 64 (V): HA 4.677 4.677 5.109 -0.432 RESID 64 (V): C 174.737 174.737 173.727 1.010 RESID 64 (V): CA 60.965 60.965 60.782 0.183 RESID 64 (V): CB 34.420 34.420 35.584 -1.164 RESID 64 (V): H 8.330 8.330 8.481 -0.151 RESID 65 (Q): N 125.152 125.152 124.535 0.617 RESID 65 (Q): HA 4.751 4.751 4.815 -0.064 RESID 65 (Q): C 174.043 174.043 173.818 0.225 RESID 65 (Q): CA 54.421 54.421 53.695 0.726 RESID 65 (Q): CB 31.956 31.956 32.530 -0.574 RESID 65 (Q): H 8.938 8.938 8.987 -0.049 RESID 66 (A): N 127.534 127.534 124.257 3.277 RESID 66 (A): HA 4.636 4.636 4.863 -0.227 RESID 66 (A): C 176.740 176.740 176.497 0.243 RESID 66 (A): CA 52.801 52.801 51.866 0.935 RESID 66 (A): CB 19.346 19.346 19.960 -0.614 RESID 66 (A): H 8.808 8.808 8.705 0.103 RESID 67 (L): N 124.609 124.609 121.668 2.941 RESID 67 (L): HA 4.785 4.785 4.732 0.053 RESID 67 (L): C 177.190 177.190 178.297 -1.107 RESID 67 (L): CA 53.585 53.585 53.995 -0.410 RESID 67 (L): CB 43.846 43.846 44.497 -0.651 RESID 67 (L): H 8.541 8.541 8.779 -0.238 RESID 68 (D): N 120.713 120.713 120.614 0.099 RESID 68 (D): HA 4.430 4.430 4.487 -0.057 RESID 68 (D): C 177.319 177.319 176.839 0.480 RESID 68 (D): CA 58.090 58.090 56.660 1.429 RESID 68 (D): CB 40.915 40.915 41.131 -0.216 RESID 68 (D): H 8.539 8.539 8.774 -0.235 RESID 69 (K): HA 4.602 4.602 4.468 0.134 RESID 69 (K): C 176.282 176.282 174.473 1.809 RESID 69 (K): CA 55.817 55.817 54.909 0.908 RESID 69 (K): CB 33.563 33.563 32.573 0.990 RESID 70 (G): N 110.325 110.325 105.908 4.417 RESID 70 (G): C 169.572 169.572 171.356 -1.784 RESID 70 (G): CA 45.365 45.365 45.492 -0.127 RESID 70 (G): H 6.977 6.977 7.102 -0.125 RESID 71 (L): N 116.716 116.716 119.142 -2.426 RESID 71 (L): HA 5.016 5.016 5.263 -0.247 RESID 71 (L): C 174.299 174.299 175.050 -0.751 RESID 71 (L): CA 53.057 53.057 54.099 -1.042 RESID 71 (L): CB 45.892 45.892 46.637 -0.745 RESID 71 (L): H 8.032 8.032 8.465 -0.433 RESID 72 (E): N 120.507 120.507 121.662 -1.155 RESID 72 (E): HA 4.966 4.966 5.061 -0.095 RESID 72 (E): C 174.588 174.588 175.339 -0.751 RESID 72 (E): CA 55.034 55.034 55.507 -0.473 RESID 72 (E): CB 33.392 33.392 32.027 1.365 RESID 72 (E): H 8.739 8.739 8.766 -0.027 RESID 73 (I): N 127.226 127.226 124.693 2.533 RESID 73 (I): HA 4.526 4.526 4.539 -0.013 RESID 73 (I): C 173.786 173.786 174.545 -0.759 RESID 73 (I): CA 60.428 60.428 59.481 0.947 RESID 73 (I): CB 39.105 39.105 39.142 -0.037 RESID 73 (I): H 8.755 8.755 8.758 -0.003 RESID 74 (I): N 126.107 126.107 127.984 -1.877 RESID 74 (I): HA 4.666 4.666 4.568 0.098 RESID 74 (I): C 175.304 175.304 174.825 0.479 RESID 74 (I): CA 60.808 60.808 59.717 1.091 RESID 74 (I): CB 40.432 40.432 40.469 -0.037 RESID 74 (I): H 8.691 8.691 9.007 -0.316 RESID 75 (V): N 128.967 128.967 124.899 4.068 RESID 75 (V): HA 4.605 4.605 5.220 -0.615 RESID 75 (V): C 174.187 174.187 175.252 -1.065 RESID 75 (V): CA 61.420 61.420 60.035 1.385 RESID 75 (V): CB 33.645 33.645 34.078 -0.433 RESID 75 (V): H 9.178 9.178 9.277 -0.099 RESID 76 (T): HA 5.743 5.743 4.941 0.802 RESID 76 (T): CA 59.957 59.957 59.645 0.312 RESID 76 (T): CB 71.833 71.833 72.415 -0.582 RESID 77 (K): N 124.204 124.204 120.017 4.187 RESID 77 (K): HA 4.588 4.588 4.876 -0.288 RESID 77 (K): CA 55.751 55.751 54.468 1.283 RESID 77 (K): CB 33.947 33.947 35.503 -1.556 RESID 77 (K): H 8.688 8.688 8.460 0.228 RESID 78 (A): N 125.102 125.102 123.218 1.884 RESID 78 (A): HA 3.976 3.976 3.982 -0.006 RESID 78 (A): C 176.776 176.776 176.857 -0.081 RESID 78 (A): CA 52.431 52.431 52.723 -0.292 RESID 78 (A): CB 19.542 19.542 18.949 0.593 RESID 78 (A): H 8.137 8.137 8.390 -0.253 RESID 79 (Q): HA 4.085 4.085 4.418 -0.333 RESID 79 (Q): CA 55.540 55.540 55.028 0.512 RESID 79 (Q): CB 29.617 29.617 31.363 -1.746 RESID 80 (L): HA 4.295 4.295 4.617 -0.322 RESID 80 (L): CA 55.034 55.034 54.223 0.811 RESID 80 (L): CB 42.320 42.320 44.175 -1.855 RESID 81 (S): N 116.580 116.580 114.956 1.624 RESID 81 (S): HA 4.291 4.291 4.057 0.234 RESID 81 (S): C 174.770 174.770 175.645 -0.875 RESID 81 (S): CA 58.674 58.674 58.443 0.231 RESID 81 (S): CB 63.931 63.931 62.588 1.343 RESID 81 (S): H 8.214 8.214 8.668 -0.454 RESID 82 (K): N 122.968 122.968 121.592 1.376 RESID 82 (K): HA 4.283 4.283 3.942 0.341 RESID 82 (K): C 176.222 176.222 177.976 -1.754 RESID 82 (K): CA 56.542 56.542 59.228 -2.686 RESID 82 (K): CB 32.941 32.941 32.362 0.579 RESID 82 (K): H 8.255 8.255 8.371 -0.116 RESID 83 (D): N 120.305 120.305 117.877 2.428 RESID 83 (D): HA 4.546 4.546 4.495 0.051 RESID 83 (D): C 176.527 176.527 176.428 0.099 RESID 83 (D): CA 54.864 54.864 55.867 -1.003 RESID 83 (D): CB 41.156 41.156 40.410 0.746 RESID 83 (D): H 8.158 8.158 8.328 -0.170 RESID 84 (L): N 121.499 121.499 117.604 3.895 RESID 84 (L): HA 4.183 4.183 4.522 -0.339 RESID 84 (L): C 177.585 177.585 177.422 0.163 RESID 84 (L): CA 56.042 56.042 55.383 0.659 RESID 84 (L): CB 42.379 42.379 44.466 -2.087 RESID 84 (L): H 7.955 7.955 7.608 0.347 RESID 85 (D): N 119.668 119.668 118.831 0.837 RESID 85 (D): HA 4.500 4.500 4.736 -0.236 RESID 85 (D): C 176.445 176.445 177.175 -0.730 RESID 85 (D): CA 55.143 55.143 54.887 0.256 RESID 85 (D): CB 41.116 41.116 42.552 -1.436 RESID 85 (D): H 8.207 8.207 8.393 -0.186 RESID 86 (K): N 119.760 119.760 118.796 0.964 RESID 86 (K): HA 4.253 4.253 4.494 -0.241 RESID 86 (K): C 176.336 176.336 176.987 -0.651 RESID 86 (K): CA 56.519 56.519 54.894 1.625 RESID 86 (K): CB 33.072 33.072 33.197 -0.125 RESID 86 (K): H 7.843 7.843 7.959 -0.116 RESID 87 (L): N 122.086 122.086 120.754 1.332 RESID 87 (L): HA 4.309 4.309 4.376 -0.067 RESID 87 (L): C 176.952 176.952 176.431 0.521 RESID 87 (L): CA 55.369 55.369 55.495 -0.126 RESID 87 (L): CB 42.407 42.407 42.000 0.407 RESID 87 (L): H 8.008 8.008 7.705 0.303 RESID 88 (V): N 122.409 122.409 115.820 6.589 RESID 88 (V): HA 4.374 4.374 4.688 -0.314 RESID 88 (V): C 174.225 174.225 174.518 -0.293 RESID 88 (V): CA 59.992 59.992 59.609 0.383 RESID 88 (V): CB 32.946 32.946 33.681 -0.735 RESID 88 (V): H 7.919 7.919 7.926 -0.007 RESID 89 (P): HA 4.370 4.370 4.723 -0.353 RESID 89 (P): C 176.035 176.035 176.273 -0.238 RESID 89 (P): CA 63.592 63.592 63.091 0.501 RESID 89 (P): CB 32.218 32.218 30.706 1.512 N HA C CA CB H RESID 3 (I): -2.019 0.432 -1.823 -0.314 2.601 -0.035 RESID 4 (E): 0.003 -0.071 0.213 0.430 -0.703 0.212 RESID 5 (R): 2.155 -0.061 -0.362 0.309 -0.324 0.216 RESID 6 (I): 1.243 -0.016 -0.007 0.195 0.280 -0.453 RESID 7 (N): -3.139 -0.244 1.071 0.915 -0.814 0.316 RESID 8 (E): 2.441 0.017 0.306 1.724 0.213 0.203 RESID 9 (H): 0.142 0.125 ----- -0.292 0.442 -0.320 RESID 10 (T): -1.283 0.487 0.065 0.373 0.982 -1.411 RESID 11 (V): 3.637 -0.158 -1.670 0.716 0.612 0.002 RESID 12 (K): 4.785 0.194 -1.602 -0.412 0.642 0.582 RESID 13 (F): 9.916 -0.238 -0.655 0.215 -0.421 0.087 RESID 14 (Y): -0.954 0.012 1.099 0.142 -0.210 -0.235 RESID 15 (M): -4.004 -0.411 -0.310 0.668 2.233 -0.823 RESID 16 (S): -2.402 0.086 -0.417 -0.032 1.232 0.555 RESID 17 (Y): -4.468 0.169 0.577 1.146 -0.487 -0.030 RESID 18 (G): 1.016 ----- -0.386 0.939 ----- -0.249 RESID 19 (D): 1.092 -0.085 0.672 0.313 -0.094 -0.058 RESID 20 (I): -1.142 -0.139 -0.050 1.048 0.888 0.476 RESID 21 (E): 0.236 0.360 2.612 0.082 0.276 -0.086 RESID 22 (D): 3.049 0.006 -0.382 0.930 -0.206 0.835 RESID 23 (R): -0.286 -0.004 -0.804 0.042 0.096 -0.833 RESID 24 (G): 0.257 ----- -0.590 0.083 ----- 0.163 RESID 25 (F): -1.974 0.035 -0.897 -0.844 1.913 -0.863 RESID 26 (D): 3.164 -0.466 -0.198 0.699 0.521 0.589 RESID 27 (R): -0.632 -0.101 -1.934 0.549 -0.231 0.210 RESID 28 (E): -0.883 -0.366 -0.057 -0.186 -0.373 -0.058 RESID 29 (E): -1.867 -0.143 -0.980 -0.284 1.226 -0.230 RESID 30 (I): -3.837 -0.137 -1.894 -3.920 -0.985 -1.076 RESID 31 (W): -2.543 -0.033 -1.010 -0.599 0.735 -0.088 RESID 32 (Y): -1.304 0.072 -0.183 0.209 1.857 0.103 RESID 33 (N): 1.230 0.015 0.377 -0.673 -0.363 0.369 RESID 34 (R): 0.675 0.085 0.478 -1.009 -0.482 -0.109 RESID 35 (E): 2.226 0.022 1.322 0.816 0.909 -0.569 RESID 36 (R): 0.360 -0.147 -0.512 0.678 -0.014 -0.229 RESID 37 (S): -2.301 -0.301 1.951 0.570 -0.217 0.080 RESID 38 (E): -1.124 -0.427 -1.730 0.432 -0.380 -0.225 RESID 39 (E): 0.198 -0.008 1.006 1.369 0.969 -0.169 RESID 40 (L): -0.429 0.070 -0.741 0.142 -0.730 -0.137 RESID 41 (F): 1.090 -0.362 -1.533 -0.737 0.015 0.510 RESID 42 (W): -0.670 -0.139 0.793 -0.757 0.147 -0.595 RESID 43 (E): 1.676 0.118 0.562 0.799 0.213 0.141 RESID 44 (V): 2.906 -0.169 0.740 1.746 0.915 0.347 RESID 45 (M): -1.575 -0.034 0.485 -1.382 -0.839 -0.083 RESID 46 (D): -1.179 0.730 ----- 0.097 0.764 -0.344 RESID 47 (E): -0.235 0.011 0.166 -0.634 0.670 -0.147 RESID 48 (V): 6.015 -0.460 ----- 0.694 1.176 -0.300 RESID 49 (H): -1.338 0.396 ----- -2.462 -0.526 0.359 RESID 50 (E): ----- -0.151 ----- -0.917 1.418 ----- RESID 51 (E): 0.548 -0.186 -2.507 -1.289 -0.260 -0.134 RESID 52 (E): 1.807 0.202 -1.978 -2.381 1.152 -0.225 RESID 53 (E): 2.446 0.232 -1.764 -2.097 1.410 0.145 RESID 54 (F): 1.797 -0.023 1.105 0.028 -0.468 0.215 RESID 55 (A): 5.024 -0.130 -0.101 -0.406 -1.087 -0.122 RESID 56 (V): 1.103 -0.300 -0.446 -0.476 2.041 -0.153 RESID 57 (E): 5.934 0.363 -0.558 -1.028 2.118 -0.097 RESID 58 (G): 1.813 ----- -1.590 1.912 ----- 0.580 RESID 59 (P): ----- -0.031 ----- 0.374 -0.701 ----- RESID 60 (L): 1.676 ----- 1.300 -0.399 -0.610 0.312 RESID 61 (W): -0.610 0.103 ----- -0.669 -2.543 0.862 RESID 62 (I): 0.306 ----- -0.133 1.181 -0.446 -0.643 RESID 63 (Q): 1.910 -0.341 0.248 -0.673 -2.983 -0.252 RESID 64 (V): 2.033 -0.432 1.010 0.183 -1.164 -0.151 RESID 65 (Q): 0.617 -0.064 0.225 0.726 -0.574 -0.049 RESID 66 (A): 3.277 -0.227 0.243 0.935 -0.614 0.103 RESID 67 (L): 2.941 0.053 -1.107 -0.410 -0.651 -0.238 RESID 68 (D): 0.099 -0.057 0.480 1.429 -0.216 -0.235 RESID 69 (K): ----- 0.134 1.809 0.908 0.990 ----- RESID 70 (G): 4.417 ----- -1.784 -0.127 ----- -0.125 RESID 71 (L): -2.426 -0.247 -0.751 -1.042 -0.745 -0.433 RESID 72 (E): -1.155 -0.095 -0.751 -0.473 1.365 -0.027 RESID 73 (I): 2.533 -0.013 -0.759 0.947 -0.037 -0.003 RESID 74 (I): -1.877 0.098 0.479 1.091 -0.037 -0.316 RESID 75 (V): 4.068 -0.615 -1.065 1.385 -0.433 -0.099 RESID 76 (T): ----- 0.802 ----- 0.312 -0.582 ----- RESID 77 (K): 4.187 -0.288 ----- 1.283 -1.556 0.228 RESID 78 (A): 1.884 -0.006 -0.081 -0.292 0.593 -0.253 RESID 79 (Q): ----- -0.333 ----- 0.512 -1.746 ----- RESID 80 (L): ----- -0.322 ----- 0.811 -1.855 ----- RESID 81 (S): 1.624 0.234 -0.875 0.231 1.343 -0.454 RESID 82 (K): 1.376 0.341 -1.754 -2.686 0.579 -0.116 RESID 83 (D): 2.428 0.051 0.099 -1.003 0.746 -0.170 RESID 84 (L): 3.895 -0.339 0.163 0.659 -2.087 0.347 RESID 85 (D): 0.837 -0.236 -0.730 0.256 -1.436 -0.186 RESID 86 (K): 0.964 -0.241 -0.651 1.625 -0.125 -0.116 RESID 87 (L): 1.332 -0.067 0.521 -0.126 0.407 0.303 RESID 88 (V): 6.589 -0.314 -0.293 0.383 -0.735 -0.007 RESID 89 (P): ----- -0.353 -0.238 0.501 1.512 ----- DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 81 Average Difference: -0.836 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 89 Average Difference: 0.062 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 77 Average Difference: 0.247 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 88 Average Difference: -0.068 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 84 Average Difference: -0.086 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 81 Average Difference: 0.068 +/- 0.397 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 121.775 2.177 RESID 2 (E): HA 4.681 4.681 4.784 -0.103 RESID 2 (E): C 174.704 174.704 175.789 -1.085 RESID 2 (E): CA 55.866 55.866 55.083 0.783 RESID 2 (E): CB 32.406 32.406 30.450 1.956 RESID 2 (E): H 8.571 8.571 8.537 0.034 RESID 3 (I): N 121.558 121.558 122.235 -0.677 RESID 3 (I): HA 4.712 4.712 4.264 0.448 RESID 3 (I): C 174.736 174.736 176.700 -1.964 RESID 3 (I): CA 60.277 60.277 61.293 -1.016 RESID 3 (I): CB 40.861 40.861 38.121 2.740 RESID 3 (I): H 8.565 8.565 8.373 0.192 RESID 4 (E): N 126.319 126.319 125.937 0.382 RESID 4 (E): HA 4.561 4.561 4.574 -0.013 RESID 4 (E): C 174.708 174.708 174.586 0.122 RESID 4 (E): CA 55.228 55.228 55.094 0.134 RESID 4 (E): CB 33.009 33.009 33.287 -0.278 RESID 4 (E): H 9.153 9.153 9.018 0.135 RESID 5 (R): N 127.727 127.727 127.750 -0.023 RESID 5 (R): HA 4.560 4.560 4.312 0.248 RESID 5 (R): C 175.807 175.807 176.004 -0.197 RESID 5 (R): CA 55.123 55.123 55.973 -0.850 RESID 5 (R): CB 29.653 29.653 29.445 0.208 RESID 5 (R): H 9.002 9.002 8.932 0.070 RESID 6 (I): N 129.149 129.149 129.044 0.105 RESID 6 (I): HA 3.904 3.904 4.032 -0.128 RESID 6 (I): C 176.468 176.468 176.704 -0.236 RESID 6 (I): CA 62.971 62.971 62.534 0.437 RESID 6 (I): CB 38.162 38.162 37.996 0.166 RESID 6 (I): H 8.030 8.030 8.528 -0.498 RESID 7 (N): N 112.808 112.808 117.203 -4.395 RESID 7 (N): HA 4.559 4.559 4.748 -0.189 RESID 7 (N): C 175.254 175.254 174.627 0.627 RESID 7 (N): CA 52.853 52.853 52.236 0.618 RESID 7 (N): CB 38.275 38.275 38.854 -0.579 RESID 7 (N): H 8.147 8.147 7.732 0.415 RESID 8 (E): N 121.087 121.087 117.809 3.278 RESID 8 (E): HA 4.050 4.050 4.055 -0.005 RESID 8 (E): C 176.486 176.486 176.427 0.059 RESID 8 (E): CA 59.802 59.802 58.253 1.549 RESID 8 (E): CB 29.451 29.451 29.315 0.136 RESID 8 (E): H 8.770 8.770 8.619 0.151 RESID 9 (H): N 113.719 113.719 114.721 -1.002 RESID 9 (H): HA 4.965 4.965 4.740 0.225 RESID 9 (H): CA 55.805 55.805 56.455 -0.650 RESID 9 (H): CB 32.984 32.984 32.742 0.242 RESID 9 (H): H 7.921 7.921 8.397 -0.476 RESID 10 (T): N 116.218 116.218 117.435 -1.217 RESID 10 (T): HA 5.736 5.736 5.043 0.693 RESID 10 (T): C 173.396 173.396 173.929 -0.533 RESID 10 (T): CA 62.820 62.820 63.207 -0.387 RESID 10 (T): CB 71.465 71.465 69.730 1.735 RESID 10 (T): H 7.349 7.349 8.836 -1.487 RESID 11 (V): N 124.880 124.880 120.808 4.072 RESID 11 (V): HA 4.857 4.857 5.244 -0.387 RESID 11 (V): C 172.156 172.156 173.797 -1.641 RESID 11 (V): CA 59.876 59.876 59.289 0.587 RESID 11 (V): CB 35.986 35.986 35.469 0.517 RESID 11 (V): H 9.043 9.043 9.015 0.028 RESID 12 (K): N 124.164 124.164 119.718 4.446 RESID 12 (K): HA 5.584 5.584 5.371 0.213 RESID 12 (K): C 173.380 173.380 174.931 -1.551 RESID 12 (K): CA 54.205 54.205 54.326 -0.121 RESID 12 (K): CB 37.457 37.457 36.857 0.600 RESID 12 (K): H 8.884 8.884 9.086 -0.202 RESID 13 (F): N 124.228 124.228 113.898 10.330 RESID 13 (F): HA 5.328 5.328 5.485 -0.157 RESID 13 (F): C 172.237 172.237 172.941 -0.704 RESID 13 (F): CA 55.986 55.986 55.975 0.011 RESID 13 (F): CB 41.916 41.916 42.112 -0.196 RESID 13 (F): H 8.989 8.989 8.803 0.186 RESID 14 (Y): N 121.263 121.263 122.543 -1.280 RESID 14 (Y): HA 5.387 5.387 5.377 0.010 RESID 14 (Y): C 174.713 174.713 173.747 0.966 RESID 14 (Y): CA 55.953 55.953 55.799 0.154 RESID 14 (Y): CB 41.508 41.508 42.086 -0.578 RESID 14 (Y): H 8.670 8.670 8.875 -0.205 RESID 15 (M): N 124.869 124.869 126.443 -1.574 RESID 15 (M): HA 4.417 4.417 4.612 -0.195 RESID 15 (M): C 173.614 173.614 173.701 -0.087 RESID 15 (M): CA 54.305 54.305 54.559 -0.255 RESID 15 (M): CB 37.439 37.439 35.219 2.220 RESID 15 (M): H 7.927 7.927 8.536 -0.609 RESID 16 (S): N 120.626 120.626 123.121 -2.495 RESID 16 (S): HA 4.396 4.396 4.283 0.113 RESID 16 (S): C 175.508 175.508 176.077 -0.569 RESID 16 (S): CA 57.637 57.637 58.513 -0.876 RESID 16 (S): CB 65.033 65.033 63.817 1.216 RESID 16 (S): H 9.061 9.061 8.425 0.636 RESID 17 (Y): N 119.917 119.917 123.447 -3.530 RESID 17 (Y): HA 4.360 4.360 4.241 0.119 RESID 17 (Y): C 178.684 178.684 178.077 0.607 RESID 17 (Y): CA 61.956 61.956 60.273 1.683 RESID 17 (Y): CB 36.989 36.989 37.586 -0.597 RESID 17 (Y): H 8.411 8.411 8.530 -0.119 RESID 18 (G): N 107.011 107.011 105.195 1.816 RESID 18 (G): C 175.454 175.454 175.563 -0.109 RESID 18 (G): CA 47.446 47.446 45.433 2.013 RESID 18 (G): H 8.534 8.534 8.643 -0.109 RESID 19 (D): N 122.947 122.947 123.007 -0.060 RESID 19 (D): HA 4.392 4.392 4.423 -0.031 RESID 19 (D): C 179.020 179.020 178.072 0.948 RESID 19 (D): CA 57.443 57.443 57.435 0.008 RESID 19 (D): CB 40.914 40.914 41.078 -0.164 RESID 19 (D): H 7.788 7.788 7.890 -0.102 RESID 20 (I): N 119.114 119.114 119.388 -0.274 RESID 20 (I): HA 3.528 3.528 3.672 -0.144 RESID 20 (I): C 177.939 177.939 177.488 0.451 RESID 20 (I): CA 66.310 66.310 65.621 0.689 RESID 20 (I): CB 38.886 38.886 38.294 0.592 RESID 20 (I): H 7.762 7.762 7.420 0.342 RESID 21 (E): N 119.999 119.999 120.390 -0.391 RESID 21 (E): HA 4.582 4.582 4.249 0.333 RESID 21 (E): C 181.888 181.888 178.573 3.315 RESID 21 (E): CA 59.207 59.207 58.936 0.271 RESID 21 (E): CB 29.414 29.414 29.345 0.070 RESID 21 (E): H 8.113 8.113 8.229 -0.116 RESID 22 (D): N 122.667 122.667 120.463 2.204 RESID 22 (D): HA 4.474 4.474 4.446 0.028 RESID 22 (D): C 178.184 178.184 178.468 -0.284 RESID 22 (D): CA 57.335 57.335 56.510 0.825 RESID 22 (D): CB 40.867 40.867 40.951 -0.084 RESID 22 (D): H 8.699 8.699 7.899 0.800 RESID 23 (R): N 116.862 116.862 117.736 -0.874 RESID 23 (R): HA 4.344 4.344 4.324 0.020 RESID 23 (R): C 176.101 176.101 177.218 -1.117 RESID 23 (R): CA 56.652 56.652 56.871 -0.219 RESID 23 (R): CB 30.797 30.797 30.716 0.081 RESID 23 (R): H 7.380 7.380 7.714 -0.334 RESID 24 (G): N 106.318 106.318 105.806 0.512 RESID 24 (G): C 174.117 174.117 174.644 -0.527 RESID 24 (G): CA 45.493 45.493 45.325 0.168 RESID 24 (G): H 8.004 8.004 7.887 0.117 RESID 25 (F): N 118.274 118.274 120.294 -2.020 RESID 25 (F): HA 4.622 4.622 4.682 -0.060 RESID 25 (F): C 174.127 174.127 174.986 -0.859 RESID 25 (F): CA 56.930 56.930 57.444 -0.514 RESID 25 (F): CB 41.871 41.871 40.126 1.745 RESID 25 (F): H 7.550 7.550 8.222 -0.672 RESID 26 (D): N 121.320 121.320 118.281 3.039 RESID 26 (D): HA 4.894 4.894 4.928 -0.034 RESID 26 (D): C 177.370 177.370 177.123 0.247 RESID 26 (D): CA 53.107 53.107 52.539 0.568 RESID 26 (D): CB 44.066 44.066 43.811 0.255 RESID 26 (D): H 8.891 8.891 8.464 0.427 RESID 27 (R): N 124.100 124.100 124.196 -0.096 RESID 27 (R): HA 3.842 3.842 3.916 -0.074 RESID 27 (R): C 176.201 176.201 177.751 -1.550 RESID 27 (R): CA 59.857 59.857 59.239 0.618 RESID 27 (R): CB 29.675 29.675 29.847 -0.172 RESID 27 (R): H 9.033 9.033 8.824 0.209 RESID 28 (E): N 118.451 118.451 119.372 -0.921 RESID 28 (E): HA 4.037 4.037 4.271 -0.234 RESID 28 (E): C 178.889 178.889 178.811 0.078 RESID 28 (E): CA 59.255 59.255 59.313 -0.058 RESID 28 (E): CB 29.450 29.450 29.506 -0.056 RESID 28 (E): H 8.362 8.362 7.963 0.399 RESID 29 (E): N 118.302 118.302 119.810 -1.508 RESID 29 (E): HA 4.085 4.085 4.213 -0.128 RESID 29 (E): C 178.137 178.137 179.008 -0.871 RESID 29 (E): CA 58.960 58.960 59.214 -0.254 RESID 29 (E): CB 30.452 30.452 29.188 1.264 RESID 29 (E): H 7.821 7.821 8.351 -0.530 RESID 30 (I): N 115.456 115.456 117.765 -2.309 RESID 30 (I): HA 3.627 3.627 3.837 -0.210 RESID 30 (I): C 176.229 176.229 177.714 -1.485 RESID 30 (I): CA 62.063 62.063 64.959 -2.896 RESID 30 (I): CB 35.940 35.940 37.073 -1.133 RESID 30 (I): H 7.363 7.363 8.222 -0.859 RESID 31 (W): N 116.714 116.714 117.068 -0.354 RESID 31 (W): HA 4.150 4.150 4.276 -0.126 RESID 31 (W): C 178.092 178.092 177.267 0.825 RESID 31 (W): CA 59.618 59.618 58.560 1.058 RESID 31 (W): CB 29.628 29.628 29.279 0.349 RESID 31 (W): H 7.410 7.410 7.076 0.334 RESID 32 (Y): N 112.769 112.769 112.819 -0.050 RESID 32 (Y): HA 4.766 4.766 4.784 -0.018 RESID 32 (Y): C 175.767 175.767 175.208 0.559 RESID 32 (Y): CA 58.632 58.632 57.301 1.331 RESID 32 (Y): CB 40.222 40.222 38.877 1.345 RESID 32 (Y): H 7.577 7.577 7.316 0.262 RESID 33 (N): N 120.521 120.521 119.828 0.693 RESID 33 (N): HA 5.048 5.048 5.186 -0.138 RESID 33 (N): C 174.851 174.851 174.951 -0.100 RESID 33 (N): CA 52.320 52.320 53.005 -0.685 RESID 33 (N): CB 39.213 39.213 40.343 -1.130 RESID 33 (N): H 8.364 8.364 7.958 0.406 RESID 34 (R): N 126.163 126.163 125.032 1.131 RESID 34 (R): HA 4.185 4.185 4.044 0.141 RESID 34 (R): C 178.509 178.509 176.831 1.678 RESID 34 (R): CA 58.504 58.504 59.069 -0.565 RESID 34 (R): CB 29.493 29.493 30.319 -0.826 RESID 34 (R): H 8.830 8.830 8.963 -0.133 RESID 35 (E): N 118.994 118.994 116.970 2.024 RESID 35 (E): HA 4.160 4.160 4.429 -0.269 RESID 35 (E): C 179.839 179.839 177.818 2.021 RESID 35 (E): CA 60.191 60.191 57.763 2.429 RESID 35 (E): CB 29.433 29.433 29.327 0.106 RESID 35 (E): H 8.380 8.380 8.561 -0.181 RESID 36 (R): N 119.197 119.197 120.782 -1.585 RESID 36 (R): HA 4.400 4.400 4.540 -0.140 RESID 36 (R): C 178.217 178.217 178.709 -0.492 RESID 36 (R): CA 57.394 57.394 56.964 0.430 RESID 36 (R): CB 29.535 29.535 29.808 -0.273 RESID 36 (R): H 7.686 7.686 7.642 0.044 RESID 37 (S): N 114.607 114.607 115.534 -0.927 RESID 37 (S): HA 3.899 3.899 4.202 -0.303 RESID 37 (S): C 178.298 178.298 176.318 1.980 RESID 37 (S): CA 62.455 62.455 61.627 0.829 RESID 37 (S): CB 62.542 62.542 62.993 -0.451 RESID 37 (S): H 8.282 8.282 8.519 -0.237 RESID 38 (E): N 121.063 121.063 121.697 -0.634 RESID 38 (E): HA 3.756 3.756 4.257 -0.501 RESID 38 (E): C 177.182 177.182 178.684 -1.502 RESID 38 (E): CA 60.298 60.298 59.827 0.471 RESID 38 (E): CB 29.274 29.274 29.495 -0.221 RESID 38 (E): H 7.849 7.849 8.865 -1.016 RESID 39 (E): N 119.119 119.119 118.965 0.154 RESID 39 (E): HA 4.229 4.229 4.225 0.004 RESID 39 (E): C 179.781 179.781 178.955 0.826 RESID 39 (E): CA 60.172 60.172 59.039 1.133 RESID 39 (E): CB 30.059 30.059 28.807 1.252 RESID 39 (E): H 7.686 7.686 8.068 -0.382 RESID 40 (L): N 120.164 120.164 120.674 -0.510 RESID 40 (L): HA 3.692 3.692 3.613 0.079 RESID 40 (L): C 177.155 177.155 177.786 -0.631 RESID 40 (L): CA 58.264 58.264 58.638 -0.374 RESID 40 (L): CB 40.449 40.449 41.201 -0.752 RESID 40 (L): H 7.739 7.739 7.603 0.136 RESID 41 (F): N 118.207 118.207 116.618 1.589 RESID 41 (F): HA 3.805 3.805 4.165 -0.360 RESID 41 (F): C 176.387 176.387 177.950 -1.563 RESID 41 (F): CA 61.364 61.364 61.701 -0.337 RESID 41 (F): CB 38.069 38.069 37.972 0.097 RESID 41 (F): H 7.825 7.825 7.353 0.472 RESID 42 (W): N 117.448 117.448 119.388 -1.940 RESID 42 (W): HA 4.124 4.124 4.217 -0.093 RESID 42 (W): C 179.071 179.071 178.719 0.352 RESID 42 (W): CA 60.079 60.079 61.154 -1.075 RESID 42 (W): CB 29.454 29.454 29.247 0.207 RESID 42 (W): H 8.266 8.266 8.692 -0.426 RESID 43 (E): N 120.573 120.573 118.555 2.018 RESID 43 (E): HA 4.159 4.159 3.996 0.163 RESID 43 (E): C 179.556 179.556 179.125 0.431 RESID 43 (E): CA 60.181 60.181 59.764 0.417 RESID 43 (E): CB 29.502 29.502 29.373 0.129 RESID 43 (E): H 7.918 7.918 7.986 -0.068 RESID 44 (V): N 119.502 119.502 115.601 3.901 RESID 44 (V): HA 3.445 3.445 3.558 -0.113 RESID 44 (V): C 178.356 178.356 177.597 0.759 RESID 44 (V): CA 66.390 66.390 65.119 1.271 RESID 44 (V): CB 31.220 31.220 31.199 0.021 RESID 44 (V): H 7.947 7.947 7.524 0.423 RESID 45 (M): N 117.691 117.691 119.439 -1.748 RESID 45 (M): HA 4.118 4.118 4.065 0.053 RESID 45 (M): C 179.207 179.207 178.726 0.481 RESID 45 (M): CA 56.677 56.677 58.130 -1.453 RESID 45 (M): CB 31.094 31.094 31.770 -0.676 RESID 45 (M): H 7.998 7.998 7.998 0.000 RESID 46 (D): N 119.109 119.109 120.940 -1.831 RESID 46 (D): HA 4.541 4.541 4.375 0.166 RESID 46 (D): CA 56.942 56.942 57.489 -0.547 RESID 46 (D): CB 41.428 41.428 40.763 0.665 RESID 46 (D): H 7.773 7.773 8.424 -0.651 RESID 47 (E): N 118.018 118.018 117.973 0.045 RESID 47 (E): HA 4.168 4.168 4.139 0.029 RESID 47 (E): C 177.957 177.957 177.545 0.412 RESID 47 (E): CA 57.977 57.977 58.226 -0.249 RESID 47 (E): CB 30.403 30.403 29.769 0.634 RESID 47 (E): H 7.608 7.608 7.895 -0.287 RESID 48 (V): N 115.277 115.277 115.548 -0.271 RESID 48 (V): HA 4.105 4.105 4.259 -0.154 RESID 48 (V): CA 62.377 62.377 61.498 0.879 RESID 48 (V): CB 33.866 33.866 32.893 0.973 RESID 48 (V): H 7.508 7.508 7.585 -0.077 RESID 49 (H): N 121.222 121.222 122.250 -1.028 RESID 49 (H): HA 4.611 4.611 4.121 0.490 RESID 49 (H): CA 58.000 58.000 60.618 -2.618 RESID 49 (H): CB 29.529 29.529 30.376 -0.847 RESID 49 (H): H 8.099 8.099 7.948 0.151 RESID 50 (E): HA 4.222 4.222 4.225 -0.003 RESID 50 (E): CA 57.629 57.629 58.437 -0.807 RESID 50 (E): CB 30.423 30.423 29.335 1.087 RESID 51 (E): N 119.589 119.589 118.007 1.582 RESID 51 (E): HA 4.234 4.234 3.509 0.725 RESID 51 (E): C 176.279 176.279 177.945 -1.666 RESID 51 (E): CA 56.547 56.547 57.159 -0.612 RESID 51 (E): CB 30.581 30.581 30.708 -0.127 RESID 51 (E): H 8.121 8.121 8.108 0.013 RESID 52 (E): N 122.410 122.410 120.559 1.851 RESID 52 (E): HA 4.310 4.310 3.879 0.431 RESID 52 (E): C 176.127 176.127 178.474 -2.347 RESID 52 (E): CA 56.508 56.508 59.122 -2.614 RESID 52 (E): CB 30.565 30.565 29.275 1.290 RESID 52 (E): H 8.412 8.412 8.263 0.149 RESID 53 (E): N 121.407 121.407 117.700 3.707 RESID 53 (E): HA 4.294 4.294 4.044 0.250 RESID 53 (E): C 176.242 176.242 177.641 -1.399 RESID 53 (E): CA 56.607 56.607 58.357 -1.750 RESID 53 (E): CB 30.439 30.439 29.079 1.360 RESID 53 (E): H 8.361 8.361 8.023 0.338 RESID 54 (F): N 121.128 121.128 111.287 9.841 RESID 54 (F): HA 4.594 4.594 4.929 -0.335 RESID 54 (F): C 176.021 176.021 174.432 1.589 RESID 54 (F): CA 57.554 57.554 55.269 2.285 RESID 54 (F): CB 40.192 40.192 39.450 0.742 RESID 54 (F): H 8.147 8.147 7.246 0.901 RESID 55 (A): N 126.124 126.124 121.118 5.006 RESID 55 (A): HA 4.421 4.421 4.834 -0.413 RESID 55 (A): C 177.391 177.391 177.370 0.021 RESID 55 (A): CA 52.373 52.373 51.424 0.949 RESID 55 (A): CB 19.512 19.512 21.756 -2.244 RESID 55 (A): H 8.124 8.124 7.881 0.243 RESID 56 (V): N 119.019 119.019 122.713 -3.694 RESID 56 (V): HA 4.133 4.133 4.055 0.078 RESID 56 (V): C 176.128 176.128 174.557 1.571 RESID 56 (V): CA 62.306 62.306 62.991 -0.685 RESID 56 (V): CB 33.274 33.274 29.609 3.665 RESID 56 (V): H 7.958 7.958 8.144 -0.186 RESID 57 (E): N 124.588 124.588 123.109 1.479 RESID 57 (E): HA 4.495 4.495 4.545 -0.050 RESID 57 (E): C 176.082 176.082 175.220 0.862 RESID 57 (E): CA 56.056 56.056 55.893 0.163 RESID 57 (E): CB 31.303 31.303 29.995 1.308 RESID 57 (E): H 8.413 8.413 8.463 -0.050 RESID 58 (G): N 110.794 110.794 108.821 1.973 RESID 58 (G): C 170.660 170.660 172.130 -1.470 RESID 58 (G): CA 44.857 44.857 44.674 0.183 RESID 58 (G): H 8.040 8.040 8.007 0.033 RESID 59 (P): HA 4.431 4.431 4.441 -0.010 RESID 59 (P): CA 63.088 63.088 62.405 0.683 RESID 59 (P): CB 32.474 32.474 32.574 -0.100 RESID 60 (L): N 120.609 120.609 119.754 0.855 RESID 60 (L): C 176.392 176.392 174.849 1.543 RESID 60 (L): CA 53.924 53.924 54.278 -0.354 RESID 60 (L): CB 45.038 45.038 45.392 -0.354 RESID 60 (L): H 8.367 8.367 7.974 0.393 RESID 61 (W): N 124.050 124.050 125.295 -1.245 RESID 61 (W): HA 4.961 4.961 4.907 0.054 RESID 61 (W): CA 56.133 56.133 56.589 -0.456 RESID 61 (W): CB 30.866 30.866 33.266 -2.400 RESID 61 (W): H 9.101 9.101 8.469 0.632 RESID 62 (I): N 121.315 121.315 121.827 -0.512 RESID 62 (I): C 174.576 174.576 175.021 -0.445 RESID 62 (I): CA 60.556 60.556 59.784 0.772 RESID 62 (I): CB 40.639 40.639 40.996 -0.357 RESID 62 (I): H 7.863 7.863 8.459 -0.596 RESID 63 (Q): N 127.300 127.300 124.495 2.805 RESID 63 (Q): HA 4.534 4.534 5.018 -0.484 RESID 63 (Q): C 173.768 173.768 173.364 0.404 RESID 63 (Q): CA 54.409 54.409 54.519 -0.110 RESID 63 (Q): CB 30.309 30.309 33.150 -2.841 RESID 63 (Q): H 8.881 8.881 9.285 -0.404 RESID 64 (V): N 123.414 123.414 119.767 3.647 RESID 64 (V): HA 4.677 4.677 4.999 -0.322 RESID 64 (V): C 174.737 174.737 173.813 0.924 RESID 64 (V): CA 60.965 60.965 60.350 0.615 RESID 64 (V): CB 34.420 34.420 35.210 -0.790 RESID 64 (V): H 8.330 8.330 8.500 -0.170 RESID 65 (Q): N 125.152 125.152 123.505 1.647 RESID 65 (Q): HA 4.751 4.751 4.799 -0.048 RESID 65 (Q): C 174.043 174.043 173.924 0.119 RESID 65 (Q): CA 54.421 54.421 53.705 0.716 RESID 65 (Q): CB 31.956 31.956 32.652 -0.696 RESID 65 (Q): H 8.938 8.938 8.970 -0.032 RESID 66 (A): N 127.534 127.534 124.490 3.044 RESID 66 (A): HA 4.636 4.636 4.853 -0.217 RESID 66 (A): C 176.740 176.740 176.592 0.148 RESID 66 (A): CA 52.801 52.801 52.175 0.626 RESID 66 (A): CB 19.346 19.346 19.831 -0.485 RESID 66 (A): H 8.808 8.808 8.744 0.064 RESID 67 (L): N 124.609 124.609 121.948 2.661 RESID 67 (L): HA 4.785 4.785 4.736 0.049 RESID 67 (L): C 177.190 177.190 178.244 -1.054 RESID 67 (L): CA 53.585 53.585 53.931 -0.346 RESID 67 (L): CB 43.846 43.846 44.580 -0.734 RESID 67 (L): H 8.541 8.541 8.781 -0.240 RESID 68 (D): N 120.713 120.713 119.835 0.878 RESID 68 (D): HA 4.430 4.430 4.485 -0.055 RESID 68 (D): C 177.319 177.319 176.303 1.016 RESID 68 (D): CA 58.090 58.090 56.458 1.632 RESID 68 (D): CB 40.915 40.915 41.212 -0.297 RESID 68 (D): H 8.539 8.539 8.772 -0.233 RESID 69 (K): HA 4.602 4.602 4.223 0.379 RESID 69 (K): C 176.282 176.282 174.246 2.036 RESID 69 (K): CA 55.817 55.817 54.768 1.049 RESID 69 (K): CB 33.563 33.563 32.455 1.108 RESID 70 (G): N 110.325 110.325 106.069 4.256 RESID 70 (G): C 169.572 169.572 171.445 -1.873 RESID 70 (G): CA 45.365 45.365 45.552 -0.187 RESID 70 (G): H 6.977 6.977 7.185 -0.208 RESID 71 (L): N 116.716 116.716 119.118 -2.402 RESID 71 (L): HA 5.016 5.016 5.320 -0.304 RESID 71 (L): C 174.299 174.299 175.064 -0.765 RESID 71 (L): CA 53.057 53.057 54.164 -1.107 RESID 71 (L): CB 45.892 45.892 46.775 -0.883 RESID 71 (L): H 8.032 8.032 8.515 -0.483 RESID 72 (E): N 120.507 120.507 121.532 -1.025 RESID 72 (E): HA 4.966 4.966 5.118 -0.152 RESID 72 (E): C 174.588 174.588 175.363 -0.775 RESID 72 (E): CA 55.034 55.034 55.427 -0.393 RESID 72 (E): CB 33.392 33.392 32.175 1.217 RESID 72 (E): H 8.739 8.739 8.717 0.022 RESID 73 (I): N 127.226 127.226 124.396 2.830 RESID 73 (I): HA 4.526 4.526 4.517 0.009 RESID 73 (I): C 173.786 173.786 174.439 -0.653 RESID 73 (I): CA 60.428 60.428 59.409 1.019 RESID 73 (I): CB 39.105 39.105 39.557 -0.452 RESID 73 (I): H 8.755 8.755 8.635 0.120 RESID 74 (I): N 126.107 126.107 127.246 -1.139 RESID 74 (I): HA 4.666 4.666 4.618 0.048 RESID 74 (I): C 175.304 175.304 174.772 0.532 RESID 74 (I): CA 60.808 60.808 59.448 1.360 RESID 74 (I): CB 40.432 40.432 40.197 0.235 RESID 74 (I): H 8.691 8.691 8.942 -0.251 RESID 75 (V): N 128.967 128.967 120.793 8.174 RESID 75 (V): HA 4.605 4.605 5.273 -0.668 RESID 75 (V): C 174.187 174.187 174.514 -0.327 RESID 75 (V): CA 61.420 61.420 59.733 1.687 RESID 75 (V): CB 33.645 33.645 35.843 -2.198 RESID 75 (V): H 9.178 9.178 9.230 -0.052 RESID 76 (T): HA 5.743 5.743 4.866 0.877 RESID 76 (T): CA 59.957 59.957 59.804 0.153 RESID 76 (T): CB 71.833 71.833 71.342 0.491 RESID 77 (K): N 124.204 124.204 122.782 1.422 RESID 77 (K): HA 4.588 4.588 4.871 -0.283 RESID 77 (K): CA 55.751 55.751 55.770 -0.019 RESID 77 (K): CB 33.947 33.947 36.074 -2.127 RESID 77 (K): H 8.688 8.688 8.593 0.095 RESID 78 (A): N 125.102 125.102 122.308 2.794 RESID 78 (A): HA 3.976 3.976 4.515 -0.539 RESID 78 (A): C 176.776 176.776 177.582 -0.806 RESID 78 (A): CA 52.431 52.431 52.234 0.197 RESID 78 (A): CB 19.542 19.542 19.456 0.086 RESID 78 (A): H 8.137 8.137 8.752 -0.615 RESID 79 (Q): HA 4.085 4.085 4.285 -0.200 RESID 79 (Q): CA 55.540 55.540 55.944 -0.404 RESID 79 (Q): CB 29.617 29.617 28.398 1.219 RESID 80 (L): HA 4.295 4.295 4.124 0.171 RESID 80 (L): CA 55.034 55.034 57.080 -2.046 RESID 80 (L): CB 42.320 42.320 41.747 0.573 RESID 81 (S): N 116.580 116.580 114.204 2.376 RESID 81 (S): HA 4.291 4.291 4.345 -0.054 RESID 81 (S): C 174.770 174.770 175.320 -0.550 RESID 81 (S): CA 58.674 58.674 59.511 -0.837 RESID 81 (S): CB 63.931 63.931 62.592 1.339 RESID 81 (S): H 8.214 8.214 8.287 -0.073 RESID 82 (K): N 122.968 122.968 121.823 1.145 RESID 82 (K): HA 4.283 4.283 4.088 0.195 RESID 82 (K): C 176.222 176.222 176.703 -0.481 RESID 82 (K): CA 56.542 56.542 57.843 -1.302 RESID 82 (K): CB 32.941 32.941 32.894 0.047 RESID 82 (K): H 8.255 8.255 7.677 0.578 RESID 83 (D): N 120.305 120.305 119.114 1.191 RESID 83 (D): HA 4.546 4.546 4.821 -0.275 RESID 83 (D): C 176.527 176.527 174.398 2.129 RESID 83 (D): CA 54.864 54.864 53.838 1.026 RESID 83 (D): CB 41.156 41.156 42.249 -1.093 RESID 83 (D): H 8.158 8.158 8.010 0.148 RESID 84 (L): N 121.499 121.499 126.582 -5.083 RESID 84 (L): HA 4.183 4.183 4.501 -0.318 RESID 84 (L): C 177.585 177.585 176.511 1.074 RESID 84 (L): CA 56.042 56.042 55.453 0.589 RESID 84 (L): CB 42.379 42.379 44.967 -2.588 RESID 84 (L): H 7.955 7.955 8.041 -0.086 RESID 85 (D): N 119.668 119.668 121.194 -1.526 RESID 85 (D): HA 4.500 4.500 4.310 0.190 RESID 85 (D): C 176.445 176.445 175.553 0.892 RESID 85 (D): CA 55.143 55.143 55.946 -0.803 RESID 85 (D): CB 41.116 41.116 40.592 0.524 RESID 85 (D): H 8.207 8.207 8.836 -0.629 RESID 86 (K): N 119.760 119.760 120.395 -0.635 RESID 86 (K): HA 4.253 4.253 4.230 0.023 RESID 86 (K): C 176.336 176.336 177.116 -0.780 RESID 86 (K): CA 56.519 56.519 55.958 0.561 RESID 86 (K): CB 33.072 33.072 32.952 0.120 RESID 86 (K): H 7.843 7.843 7.918 -0.075 RESID 87 (L): N 122.086 122.086 122.272 -0.186 RESID 87 (L): HA 4.309 4.309 4.327 -0.018 RESID 87 (L): C 176.952 176.952 177.294 -0.342 RESID 87 (L): CA 55.369 55.369 55.128 0.241 RESID 87 (L): CB 42.407 42.407 41.836 0.571 RESID 87 (L): H 8.008 8.008 8.282 -0.274 RESID 88 (V): N 122.409 122.409 119.128 3.281 RESID 88 (V): HA 4.374 4.374 4.646 -0.272 RESID 88 (V): C 174.225 174.225 174.181 0.044 RESID 88 (V): CA 59.992 59.992 58.846 1.146 RESID 88 (V): CB 32.946 32.946 30.560 2.386 RESID 88 (V): H 7.919 7.919 8.211 -0.292 RESID 89 (P): HA 4.370 4.370 4.513 -0.143 RESID 89 (P): C 176.035 176.035 176.213 -0.178 RESID 89 (P): CA 63.592 63.592 63.152 0.440 RESID 89 (P): CB 32.218 32.218 32.132 0.086 N HA C CA CB H RESID 3 (I): -0.677 0.448 -1.964 -1.016 2.740 0.192 RESID 4 (E): 0.382 -0.013 0.122 0.134 -0.278 0.135 RESID 5 (R): -0.023 0.248 -0.197 -0.850 0.208 0.070 RESID 6 (I): 0.105 -0.128 -0.236 0.437 0.166 -0.498 RESID 7 (N): -4.395 -0.189 0.627 0.618 -0.579 0.415 RESID 8 (E): 3.278 -0.005 0.059 1.549 0.136 0.151 RESID 9 (H): -1.002 0.225 ----- -0.650 0.242 -0.476 RESID 10 (T): -1.217 0.693 -0.533 -0.387 1.735 -1.487 RESID 11 (V): 4.072 -0.387 -1.641 0.587 0.517 0.028 RESID 12 (K): 4.446 0.213 -1.551 -0.121 0.600 -0.202 RESID 13 (F): 10.330 -0.157 -0.704 0.011 -0.196 0.186 RESID 14 (Y): -1.280 0.010 0.966 0.154 -0.578 -0.205 RESID 15 (M): -1.574 -0.195 -0.087 -0.255 2.220 -0.609 RESID 16 (S): -2.495 0.113 -0.569 -0.876 1.216 0.636 RESID 17 (Y): -3.530 0.119 0.607 1.683 -0.597 -0.119 RESID 18 (G): 1.816 ----- -0.109 2.013 ----- -0.109 RESID 19 (D): -0.060 -0.031 0.948 0.008 -0.164 -0.102 RESID 20 (I): -0.274 -0.144 0.451 0.689 0.592 0.342 RESID 21 (E): -0.391 0.333 3.315 0.271 0.070 -0.116 RESID 22 (D): 2.204 0.028 -0.284 0.825 -0.084 0.800 RESID 23 (R): -0.874 0.020 -1.117 -0.219 0.081 -0.334 RESID 24 (G): 0.512 ----- -0.527 0.168 ----- 0.117 RESID 25 (F): -2.020 -0.060 -0.859 -0.514 1.745 -0.672 RESID 26 (D): 3.039 -0.034 0.247 0.568 0.255 0.427 RESID 27 (R): -0.096 -0.074 -1.550 0.618 -0.172 0.209 RESID 28 (E): -0.921 -0.234 0.078 -0.058 -0.056 0.399 RESID 29 (E): -1.508 -0.128 -0.871 -0.254 1.264 -0.530 RESID 30 (I): -2.309 -0.210 -1.485 -2.896 -1.133 -0.859 RESID 31 (W): -0.354 -0.126 0.825 1.058 0.349 0.334 RESID 32 (Y): -0.050 -0.018 0.559 1.331 1.345 0.262 RESID 33 (N): 0.693 -0.138 -0.100 -0.685 -1.130 0.406 RESID 34 (R): 1.131 0.141 1.678 -0.565 -0.826 -0.133 RESID 35 (E): 2.024 -0.269 2.021 2.429 0.106 -0.181 RESID 36 (R): -1.585 -0.140 -0.492 0.430 -0.273 0.044 RESID 37 (S): -0.927 -0.303 1.980 0.829 -0.451 -0.237 RESID 38 (E): -0.634 -0.501 -1.502 0.471 -0.221 -1.016 RESID 39 (E): 0.154 0.004 0.826 1.133 1.252 -0.382 RESID 40 (L): -0.510 0.079 -0.631 -0.374 -0.752 0.136 RESID 41 (F): 1.589 -0.360 -1.563 -0.337 0.097 0.472 RESID 42 (W): -1.940 -0.093 0.352 -1.075 0.207 -0.426 RESID 43 (E): 2.018 0.163 0.431 0.417 0.129 -0.068 RESID 44 (V): 3.901 -0.113 0.759 1.271 0.021 0.423 RESID 45 (M): -1.748 0.053 0.481 -1.453 -0.676 0.000 RESID 46 (D): -1.831 0.166 ----- -0.547 0.665 -0.651 RESID 47 (E): 0.045 0.029 0.412 -0.249 0.634 -0.287 RESID 48 (V): -0.271 -0.154 ----- 0.879 0.973 -0.077 RESID 49 (H): -1.028 0.490 ----- -2.618 -0.847 0.151 RESID 50 (E): ----- -0.003 ----- -0.807 1.087 ----- RESID 51 (E): 1.582 0.725 -1.666 -0.612 -0.127 0.013 RESID 52 (E): 1.851 0.431 -2.347 -2.614 1.290 0.149 RESID 53 (E): 3.707 0.250 -1.399 -1.750 1.360 0.338 RESID 54 (F): 9.841 -0.335 1.589 2.285 0.742 0.901 RESID 55 (A): 5.006 -0.413 0.021 0.949 -2.244 0.243 RESID 56 (V): -3.694 0.078 1.571 -0.685 3.665 -0.186 RESID 57 (E): 1.479 -0.050 0.862 0.163 1.308 -0.050 RESID 58 (G): 1.973 ----- -1.470 0.183 ----- 0.033 RESID 59 (P): ----- -0.010 ----- 0.683 -0.100 ----- RESID 60 (L): 0.855 ----- 1.543 -0.354 -0.354 0.393 RESID 61 (W): -1.245 0.054 ----- -0.456 -2.400 0.632 RESID 62 (I): -0.512 ----- -0.445 0.772 -0.357 -0.596 RESID 63 (Q): 2.805 -0.484 0.404 -0.110 -2.841 -0.404 RESID 64 (V): 3.647 -0.322 0.924 0.615 -0.790 -0.170 RESID 65 (Q): 1.647 -0.048 0.119 0.716 -0.696 -0.032 RESID 66 (A): 3.044 -0.217 0.148 0.626 -0.485 0.064 RESID 67 (L): 2.661 0.049 -1.054 -0.346 -0.734 -0.240 RESID 68 (D): 0.878 -0.055 1.016 1.632 -0.297 -0.233 RESID 69 (K): ----- 0.379 2.036 1.049 1.108 ----- RESID 70 (G): 4.256 ----- -1.873 -0.187 ----- -0.208 RESID 71 (L): -2.402 -0.304 -0.765 -1.107 -0.883 -0.483 RESID 72 (E): -1.025 -0.152 -0.775 -0.393 1.217 0.022 RESID 73 (I): 2.830 0.009 -0.653 1.019 -0.452 0.120 RESID 74 (I): -1.139 0.048 0.532 1.360 0.235 -0.251 RESID 75 (V): 8.174 -0.668 -0.327 1.687 -2.198 -0.052 RESID 76 (T): ----- 0.877 ----- 0.153 0.491 ----- RESID 77 (K): 1.422 -0.283 ----- -0.019 -2.127 0.095 RESID 78 (A): 2.794 -0.539 -0.806 0.197 0.086 -0.615 RESID 79 (Q): ----- -0.200 ----- -0.404 1.219 ----- RESID 80 (L): ----- 0.171 ----- -2.046 0.573 ----- RESID 81 (S): 2.376 -0.054 -0.550 -0.837 1.339 -0.073 RESID 82 (K): 1.145 0.195 -0.481 -1.302 0.047 0.578 RESID 83 (D): 1.191 -0.275 2.129 1.026 -1.093 0.148 RESID 84 (L): -5.083 -0.318 1.074 0.589 -2.588 -0.086 RESID 85 (D): -1.526 0.190 0.892 -0.803 0.524 -0.629 RESID 86 (K): -0.635 0.023 -0.780 0.561 0.120 -0.075 RESID 87 (L): -0.186 -0.018 -0.342 0.241 0.571 -0.274 RESID 88 (V): 3.281 -0.272 0.044 1.146 2.386 -0.292 RESID 89 (P): ----- -0.143 -0.178 0.440 0.086 ----- DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 81 Average Difference: -0.733 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 89 Average Difference: 0.051 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 77 Average Difference: 0.038 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 88 Average Difference: -0.098 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 84 Average Difference: -0.133 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 81 Average Difference: 0.057 +/- 0.404 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 123.952 123.952 125.957 -2.005 RESID 2 (E): HA 4.681 4.681 4.781 -0.100 RESID 2 (E): C 174.704 174.704 174.690 0.014 RESID 2 (E): CA 55.866 55.866 55.725 0.141 RESID 2 (E): CB 32.406 32.406 33.623 -1.217 RESID 2 (E): H 8.571 8.571 8.962 -0.391 RESID 3 (I): N 121.558 121.558 123.558 -2.000 RESID 3 (I): HA 4.712 4.712 4.818 -0.106 RESID 3 (I): C 174.736 174.736 175.562 -0.826 RESID 3 (I): CA 60.277 60.277 59.053 1.224 RESID 3 (I): CB 40.861 40.861 40.903 -0.042 RESID 3 (I): H 8.565 8.565 8.578 -0.013 RESID 4 (E): N 126.319 126.319 125.745 0.574 RESID 4 (E): HA 4.561 4.561 4.655 -0.094 RESID 4 (E): C 174.708 174.708 174.574 0.134 RESID 4 (E): CA 55.228 55.228 54.635 0.593 RESID 4 (E): CB 33.009 33.009 33.688 -0.679 RESID 4 (E): H 9.153 9.153 9.137 0.016 RESID 5 (R): N 127.727 127.727 125.306 2.421 RESID 5 (R): HA 4.560 4.560 4.661 -0.101 RESID 5 (R): C 175.807 175.807 175.932 -0.125 RESID 5 (R): CA 55.123 55.123 54.482 0.641 RESID 5 (R): CB 29.653 29.653 30.294 -0.641 RESID 5 (R): H 9.002 9.002 8.777 0.225 RESID 6 (I): N 129.149 129.149 126.364 2.785 RESID 6 (I): HA 3.904 3.904 3.926 -0.022 RESID 6 (I): C 176.468 176.468 176.516 -0.048 RESID 6 (I): CA 62.971 62.971 62.556 0.415 RESID 6 (I): CB 38.162 38.162 38.168 -0.006 RESID 6 (I): H 8.030 8.030 8.401 -0.371 RESID 7 (N): N 112.808 112.808 115.764 -2.956 RESID 7 (N): HA 4.559 4.559 4.839 -0.280 RESID 7 (N): C 175.254 175.254 174.091 1.163 RESID 7 (N): CA 52.853 52.853 52.038 0.815 RESID 7 (N): CB 38.275 38.275 39.127 -0.852 RESID 7 (N): H 8.147 8.147 7.709 0.438 RESID 8 (E): N 121.087 121.087 117.904 3.183 RESID 8 (E): HA 4.050 4.050 4.017 0.033 RESID 8 (E): C 176.486 176.486 177.552 -1.066 RESID 8 (E): CA 59.802 59.802 58.341 1.461 RESID 8 (E): CB 29.451 29.451 29.295 0.156 RESID 8 (E): H 8.770 8.770 8.761 0.009 RESID 9 (H): N 113.719 113.719 116.344 -2.625 RESID 9 (H): HA 4.965 4.965 4.743 0.222 RESID 9 (H): CA 55.805 55.805 56.282 -0.477 RESID 9 (H): CB 32.984 32.984 32.468 0.516 RESID 9 (H): H 7.921 7.921 8.338 -0.417 RESID 10 (T): N 116.218 116.218 119.251 -3.033 RESID 10 (T): HA 5.736 5.736 4.833 0.903 RESID 10 (T): C 173.396 173.396 173.897 -0.501 RESID 10 (T): CA 62.820 62.820 64.241 -1.421 RESID 10 (T): CB 71.465 71.465 69.831 1.634 RESID 10 (T): H 7.349 7.349 8.870 -1.521 RESID 11 (V): N 124.880 124.880 120.186 4.694 RESID 11 (V): HA 4.857 4.857 4.934 -0.077 RESID 11 (V): C 172.156 172.156 173.642 -1.486 RESID 11 (V): CA 59.876 59.876 59.384 0.492 RESID 11 (V): CB 35.986 35.986 35.431 0.555 RESID 11 (V): H 9.043 9.043 8.632 0.411 RESID 12 (K): N 124.164 124.164 119.318 4.846 RESID 12 (K): HA 5.584 5.584 5.406 0.178 RESID 12 (K): C 173.380 173.380 174.989 -1.609 RESID 12 (K): CA 54.205 54.205 54.704 -0.499 RESID 12 (K): CB 37.457 37.457 36.785 0.672 RESID 12 (K): H 8.884 8.884 8.353 0.531 RESID 13 (F): N 124.228 124.228 114.753 9.475 RESID 13 (F): HA 5.328 5.328 5.476 -0.148 RESID 13 (F): C 172.237 172.237 172.806 -0.569 RESID 13 (F): CA 55.986 55.986 55.957 0.029 RESID 13 (F): CB 41.916 41.916 42.240 -0.324 RESID 13 (F): H 8.989 8.989 8.928 0.061 RESID 14 (Y): N 121.263 121.263 121.229 0.034 RESID 14 (Y): HA 5.387 5.387 5.485 -0.098 RESID 14 (Y): C 174.713 174.713 173.456 1.257 RESID 14 (Y): CA 55.953 55.953 55.811 0.142 RESID 14 (Y): CB 41.508 41.508 42.479 -0.971 RESID 14 (Y): H 8.670 8.670 9.250 -0.580 RESID 15 (M): N 124.869 124.869 127.803 -2.934 RESID 15 (M): HA 4.417 4.417 4.730 -0.313 RESID 15 (M): C 173.614 173.614 173.823 -0.209 RESID 15 (M): CA 54.305 54.305 54.148 0.157 RESID 15 (M): CB 37.439 37.439 36.171 1.268 RESID 15 (M): H 7.927 7.927 8.709 -0.782 RESID 16 (S): N 120.626 120.626 122.549 -1.923 RESID 16 (S): HA 4.396 4.396 4.399 -0.003 RESID 16 (S): C 175.508 175.508 176.020 -0.512 RESID 16 (S): CA 57.637 57.637 58.243 -0.606 RESID 16 (S): CB 65.033 65.033 64.105 0.928 RESID 16 (S): H 9.061 9.061 9.216 -0.155 RESID 17 (Y): N 119.917 119.917 123.881 -3.964 RESID 17 (Y): HA 4.360 4.360 4.282 0.078 RESID 17 (Y): C 178.684 178.684 178.081 0.603 RESID 17 (Y): CA 61.956 61.956 60.741 1.215 RESID 17 (Y): CB 36.989 36.989 37.778 -0.789 RESID 17 (Y): H 8.411 8.411 8.645 -0.234 RESID 18 (G): N 107.011 107.011 104.452 2.559 RESID 18 (G): C 175.454 175.454 175.672 -0.218 RESID 18 (G): CA 47.446 47.446 45.771 1.675 RESID 18 (G): H 8.534 8.534 8.894 -0.360 RESID 19 (D): N 122.947 122.947 122.807 0.140 RESID 19 (D): HA 4.392 4.392 4.473 -0.081 RESID 19 (D): C 179.020 179.020 178.498 0.522 RESID 19 (D): CA 57.443 57.443 57.469 -0.026 RESID 19 (D): CB 40.914 40.914 40.788 0.126 RESID 19 (D): H 7.788 7.788 7.967 -0.179 RESID 20 (I): N 119.114 119.114 120.538 -1.424 RESID 20 (I): HA 3.528 3.528 3.773 -0.245 RESID 20 (I): C 177.939 177.939 177.573 0.366 RESID 20 (I): CA 66.310 66.310 64.891 1.419 RESID 20 (I): CB 38.886 38.886 38.162 0.724 RESID 20 (I): H 7.762 7.762 7.590 0.172 RESID 21 (E): N 119.999 119.999 120.204 -0.205 RESID 21 (E): HA 4.582 4.582 4.211 0.371 RESID 21 (E): C 181.888 181.888 178.930 2.958 RESID 21 (E): CA 59.207 59.207 59.090 0.117 RESID 21 (E): CB 29.414 29.414 29.461 -0.047 RESID 21 (E): H 8.113 8.113 8.150 -0.037 RESID 22 (D): N 122.667 122.667 119.640 3.027 RESID 22 (D): HA 4.474 4.474 4.480 -0.006 RESID 22 (D): C 178.184 178.184 178.201 -0.017 RESID 22 (D): CA 57.335 57.335 56.433 0.902 RESID 22 (D): CB 40.867 40.867 41.000 -0.133 RESID 22 (D): H 8.699 8.699 7.963 0.736 RESID 23 (R): N 116.862 116.862 117.170 -0.308 RESID 23 (R): HA 4.344 4.344 4.345 -0.001 RESID 23 (R): C 176.101 176.101 176.821 -0.720 RESID 23 (R): CA 56.652 56.652 56.617 0.035 RESID 23 (R): CB 30.797 30.797 30.657 0.140 RESID 23 (R): H 7.380 7.380 7.676 -0.296 RESID 24 (G): N 106.318 106.318 106.215 0.103 RESID 24 (G): C 174.117 174.117 174.870 -0.753 RESID 24 (G): CA 45.493 45.493 45.289 0.204 RESID 24 (G): H 8.004 8.004 7.837 0.167 RESID 25 (F): N 118.274 118.274 119.849 -1.575 RESID 25 (F): HA 4.622 4.622 4.644 -0.022 RESID 25 (F): C 174.127 174.127 174.493 -0.366 RESID 25 (F): CA 56.930 56.930 57.615 -0.685 RESID 25 (F): CB 41.871 41.871 39.746 2.125 RESID 25 (F): H 7.550 7.550 8.146 -0.596 RESID 26 (D): N 121.320 121.320 117.774 3.546 RESID 26 (D): HA 4.894 4.894 4.959 -0.065 RESID 26 (D): C 177.370 177.370 177.138 0.232 RESID 26 (D): CA 53.107 53.107 52.703 0.404 RESID 26 (D): CB 44.066 44.066 44.031 0.035 RESID 26 (D): H 8.891 8.891 8.450 0.441 RESID 27 (R): N 124.100 124.100 123.190 0.910 RESID 27 (R): HA 3.842 3.842 3.990 -0.148 RESID 27 (R): C 176.201 176.201 177.294 -1.093 RESID 27 (R): CA 59.857 59.857 59.118 0.739 RESID 27 (R): CB 29.675 29.675 30.288 -0.613 RESID 27 (R): H 9.033 9.033 8.730 0.303 RESID 28 (E): N 118.451 118.451 118.683 -0.232 RESID 28 (E): HA 4.037 4.037 4.420 -0.383 RESID 28 (E): C 178.889 178.889 179.213 -0.324 RESID 28 (E): CA 59.255 59.255 58.952 0.303 RESID 28 (E): CB 29.450 29.450 29.367 0.083 RESID 28 (E): H 8.362 8.362 8.377 -0.015 RESID 29 (E): N 118.302 118.302 120.648 -2.346 RESID 29 (E): HA 4.085 4.085 4.202 -0.117 RESID 29 (E): C 178.137 178.137 178.785 -0.648 RESID 29 (E): CA 58.960 58.960 59.089 -0.129 RESID 29 (E): CB 30.452 30.452 28.991 1.461 RESID 29 (E): H 7.821 7.821 8.382 -0.561 RESID 30 (I): N 115.456 115.456 118.483 -3.027 RESID 30 (I): HA 3.627 3.627 3.636 -0.009 RESID 30 (I): C 176.229 176.229 177.728 -1.499 RESID 30 (I): CA 62.063 62.063 65.043 -2.979 RESID 30 (I): CB 35.940 35.940 36.783 -0.843 RESID 30 (I): H 7.363 7.363 8.109 -0.746 RESID 31 (W): N 116.714 116.714 115.359 1.355 RESID 31 (W): HA 4.150 4.150 4.292 -0.142 RESID 31 (W): C 178.092 178.092 176.489 1.603 RESID 31 (W): CA 59.618 59.618 57.405 2.213 RESID 31 (W): CB 29.628 29.628 29.186 0.442 RESID 31 (W): H 7.410 7.410 7.049 0.361 RESID 32 (Y): N 112.769 112.769 114.780 -2.011 RESID 32 (Y): HA 4.766 4.766 4.714 0.052 RESID 32 (Y): C 175.767 175.767 175.151 0.616 RESID 32 (Y): CA 58.632 58.632 57.495 1.137 RESID 32 (Y): CB 40.222 40.222 39.147 1.075 RESID 32 (Y): H 7.577 7.577 7.280 0.297 RESID 33 (N): N 120.521 120.521 119.872 0.649 RESID 33 (N): HA 5.048 5.048 5.073 -0.025 RESID 33 (N): C 174.851 174.851 174.692 0.159 RESID 33 (N): CA 52.320 52.320 52.818 -0.498 RESID 33 (N): CB 39.213 39.213 39.809 -0.596 RESID 33 (N): H 8.364 8.364 7.996 0.368 RESID 34 (R): N 126.163 126.163 124.825 1.338 RESID 34 (R): HA 4.185 4.185 3.979 0.206 RESID 34 (R): C 178.509 178.509 177.203 1.306 RESID 34 (R): CA 58.504 58.504 59.305 -0.801 RESID 34 (R): CB 29.493 29.493 30.542 -1.049 RESID 34 (R): H 8.830 8.830 9.011 -0.181 RESID 35 (E): N 118.994 118.994 115.340 3.654 RESID 35 (E): HA 4.160 4.160 4.363 -0.203 RESID 35 (E): C 179.839 179.839 178.009 1.830 RESID 35 (E): CA 60.191 60.191 57.891 2.300 RESID 35 (E): CB 29.433 29.433 29.119 0.314 RESID 35 (E): H 8.380 8.380 8.564 -0.184 RESID 36 (R): N 119.197 119.197 120.308 -1.111 RESID 36 (R): HA 4.400 4.400 4.527 -0.127 RESID 36 (R): C 178.217 178.217 178.724 -0.507 RESID 36 (R): CA 57.394 57.394 56.927 0.467 RESID 36 (R): CB 29.535 29.535 29.918 -0.383 RESID 36 (R): H 7.686 7.686 7.709 -0.023 RESID 37 (S): N 114.607 114.607 115.527 -0.920 RESID 37 (S): HA 3.899 3.899 4.208 -0.309 RESID 37 (S): C 178.298 178.298 176.379 1.919 RESID 37 (S): CA 62.455 62.455 61.326 1.129 RESID 37 (S): CB 62.542 62.542 62.977 -0.436 RESID 37 (S): H 8.282 8.282 8.432 -0.150 RESID 38 (E): N 121.063 121.063 122.620 -1.557 RESID 38 (E): HA 3.756 3.756 4.291 -0.535 RESID 38 (E): C 177.182 177.182 178.809 -1.627 RESID 38 (E): CA 60.298 60.298 59.487 0.811 RESID 38 (E): CB 29.274 29.274 29.518 -0.244 RESID 38 (E): H 7.849 7.849 8.684 -0.835 RESID 39 (E): N 119.119 119.119 119.141 -0.022 RESID 39 (E): HA 4.229 4.229 4.228 0.001 RESID 39 (E): C 179.781 179.781 178.999 0.782 RESID 39 (E): CA 60.172 60.172 58.853 1.319 RESID 39 (E): CB 30.059 30.059 29.010 1.049 RESID 39 (E): H 7.686 7.686 8.007 -0.321 RESID 40 (L): N 120.164 120.164 120.367 -0.203 RESID 40 (L): HA 3.692 3.692 3.664 0.028 RESID 40 (L): C 177.155 177.155 178.059 -0.904 RESID 40 (L): CA 58.264 58.264 57.901 0.363 RESID 40 (L): CB 40.449 40.449 41.278 -0.829 RESID 40 (L): H 7.739 7.739 7.649 0.090 RESID 41 (F): N 118.207 118.207 116.734 1.473 RESID 41 (F): HA 3.805 3.805 4.115 -0.310 RESID 41 (F): C 176.387 176.387 177.669 -1.282 RESID 41 (F): CA 61.364 61.364 61.943 -0.579 RESID 41 (F): CB 38.069 38.069 38.205 -0.136 RESID 41 (F): H 7.825 7.825 7.263 0.561 RESID 42 (W): N 117.448 117.448 118.497 -1.049 RESID 42 (W): HA 4.124 4.124 4.211 -0.087 RESID 42 (W): C 179.071 179.071 178.539 0.532 RESID 42 (W): CA 60.079 60.079 61.122 -1.043 RESID 42 (W): CB 29.454 29.454 29.341 0.113 RESID 42 (W): H 8.266 8.266 8.881 -0.615 RESID 43 (E): N 120.573 120.573 119.880 0.693 RESID 43 (E): HA 4.159 4.159 4.017 0.142 RESID 43 (E): C 179.556 179.556 178.694 0.862 RESID 43 (E): CA 60.181 60.181 59.575 0.606 RESID 43 (E): CB 29.502 29.502 29.553 -0.051 RESID 43 (E): H 7.918 7.918 7.756 0.162 RESID 44 (V): N 119.502 119.502 115.871 3.631 RESID 44 (V): HA 3.445 3.445 3.548 -0.103 RESID 44 (V): C 178.356 178.356 177.674 0.682 RESID 44 (V): CA 66.390 66.390 65.398 0.992 RESID 44 (V): CB 31.220 31.220 31.326 -0.106 RESID 44 (V): H 7.947 7.947 7.342 0.605 RESID 45 (M): N 117.691 117.691 117.909 -0.218 RESID 45 (M): HA 4.118 4.118 4.214 -0.096 RESID 45 (M): C 179.207 179.207 179.209 -0.002 RESID 45 (M): CA 56.677 56.677 57.406 -0.729 RESID 45 (M): CB 31.094 31.094 31.388 -0.294 RESID 45 (M): H 7.998 7.998 8.195 -0.197 RESID 46 (D): N 119.109 119.109 121.138 -2.029 RESID 46 (D): HA 4.541 4.541 4.425 0.117 RESID 46 (D): CA 56.942 56.942 57.417 -0.475 RESID 46 (D): CB 41.428 41.428 40.805 0.623 RESID 46 (D): H 7.773 7.773 8.310 -0.537 RESID 47 (E): N 118.018 118.018 119.709 -1.691 RESID 47 (E): HA 4.168 4.168 4.201 -0.033 RESID 47 (E): C 177.957 177.957 177.097 0.860 RESID 47 (E): CA 57.977 57.977 58.174 -0.197 RESID 47 (E): CB 30.403 30.403 29.271 1.132 RESID 47 (E): H 7.608 7.608 8.148 -0.540 RESID 48 (V): N 115.277 115.277 116.319 -1.042 RESID 48 (V): HA 4.105 4.105 4.263 -0.158 RESID 48 (V): CA 62.377 62.377 62.499 -0.122 RESID 48 (V): CB 33.866 33.866 32.824 1.042 RESID 48 (V): H 7.508 7.508 7.661 -0.153 RESID 49 (H): N 121.222 121.222 122.236 -1.014 RESID 49 (H): HA 4.611 4.611 4.209 0.402 RESID 49 (H): CA 58.000 58.000 60.712 -2.712 RESID 49 (H): CB 29.529 29.529 30.394 -0.865 RESID 49 (H): H 8.099 8.099 7.904 0.195 RESID 50 (E): HA 4.222 4.222 4.260 -0.038 RESID 50 (E): CA 57.629 57.629 58.529 -0.900 RESID 50 (E): CB 30.423 30.423 29.377 1.046 RESID 51 (E): N 119.589 119.589 115.817 3.772 RESID 51 (E): HA 4.234 4.234 4.367 -0.133 RESID 51 (E): C 176.279 176.279 176.636 -0.357 RESID 51 (E): CA 56.547 56.547 57.056 -0.509 RESID 51 (E): CB 30.581 30.581 30.260 0.321 RESID 51 (E): H 8.121 8.121 8.105 0.016 RESID 52 (E): N 122.410 122.410 117.598 4.812 RESID 52 (E): HA 4.310 4.310 4.571 -0.261 RESID 52 (E): C 176.127 176.127 177.648 -1.521 RESID 52 (E): CA 56.508 56.508 56.699 -0.191 RESID 52 (E): CB 30.565 30.565 31.326 -0.761 RESID 52 (E): H 8.412 8.412 7.979 0.433 RESID 53 (E): N 121.407 121.407 120.490 0.917 RESID 53 (E): HA 4.294 4.294 3.931 0.363 RESID 53 (E): C 176.242 176.242 177.123 -0.881 RESID 53 (E): CA 56.607 56.607 58.867 -2.260 RESID 53 (E): CB 30.439 30.439 28.858 1.581 RESID 53 (E): H 8.361 8.361 8.117 0.244 RESID 54 (F): N 121.128 121.128 117.398 3.730 RESID 54 (F): HA 4.594 4.594 4.691 -0.097 RESID 54 (F): C 176.021 176.021 174.081 1.940 RESID 54 (F): CA 57.554 57.554 57.108 0.445 RESID 54 (F): CB 40.192 40.192 40.216 -0.024 RESID 54 (F): H 8.147 8.147 7.616 0.531 RESID 55 (A): N 126.124 126.124 121.667 4.457 RESID 55 (A): HA 4.421 4.421 4.564 -0.143 RESID 55 (A): C 177.391 177.391 175.454 1.937 RESID 55 (A): CA 52.373 52.373 52.684 -0.311 RESID 55 (A): CB 19.512 19.512 20.270 -0.758 RESID 55 (A): H 8.124 8.124 8.323 -0.199 RESID 56 (V): N 119.019 119.019 114.913 4.106 RESID 56 (V): HA 4.133 4.133 4.337 -0.204 RESID 56 (V): C 176.128 176.128 174.765 1.363 RESID 56 (V): CA 62.306 62.306 61.234 1.072 RESID 56 (V): CB 33.274 33.274 30.707 2.567 RESID 56 (V): H 7.958 7.958 7.722 0.236 RESID 57 (E): N 124.588 124.588 119.451 5.137 RESID 57 (E): HA 4.495 4.495 4.564 -0.069 RESID 57 (E): C 176.082 176.082 176.092 -0.010 RESID 57 (E): CA 56.056 56.056 55.347 0.709 RESID 57 (E): CB 31.303 31.303 29.541 1.762 RESID 57 (E): H 8.413 8.413 8.324 0.089 RESID 58 (G): N 110.794 110.794 109.579 1.215 RESID 58 (G): C 170.660 170.660 172.104 -1.444 RESID 58 (G): CA 44.857 44.857 44.532 0.325 RESID 58 (G): H 8.040 8.040 7.765 0.275 RESID 59 (P): HA 4.431 4.431 4.404 0.027 RESID 59 (P): CA 63.088 63.088 62.606 0.482 RESID 59 (P): CB 32.474 32.474 32.654 -0.180 RESID 60 (L): N 120.609 120.609 119.517 1.092 RESID 60 (L): C 176.392 176.392 175.192 1.200 RESID 60 (L): CA 53.924 53.924 54.131 -0.207 RESID 60 (L): CB 45.038 45.038 44.992 0.046 RESID 60 (L): H 8.367 8.367 7.907 0.460 RESID 61 (W): N 124.050 124.050 122.923 1.127 RESID 61 (W): HA 4.961 4.961 4.827 0.134 RESID 61 (W): CA 56.133 56.133 56.869 -0.736 RESID 61 (W): CB 30.866 30.866 33.018 -2.152 RESID 61 (W): H 9.101 9.101 8.315 0.786 RESID 62 (I): N 121.315 121.315 121.359 -0.044 RESID 62 (I): C 174.576 174.576 174.672 -0.096 RESID 62 (I): CA 60.556 60.556 59.440 1.116 RESID 62 (I): CB 40.639 40.639 41.416 -0.777 RESID 62 (I): H 7.863 7.863 8.502 -0.639 RESID 63 (Q): N 127.300 127.300 124.973 2.327 RESID 63 (Q): HA 4.534 4.534 4.829 -0.295 RESID 63 (Q): C 173.768 173.768 173.541 0.227 RESID 63 (Q): CA 54.409 54.409 54.763 -0.354 RESID 63 (Q): CB 30.309 30.309 33.230 -2.921 RESID 63 (Q): H 8.881 8.881 9.168 -0.287 RESID 64 (V): N 123.414 123.414 121.450 1.964 RESID 64 (V): HA 4.677 4.677 5.029 -0.351 RESID 64 (V): C 174.737 174.737 173.750 0.987 RESID 64 (V): CA 60.965 60.965 59.944 1.022 RESID 64 (V): CB 34.420 34.420 35.282 -0.862 RESID 64 (V): H 8.330 8.330 8.350 -0.020 RESID 65 (Q): N 125.152 125.152 124.181 0.971 RESID 65 (Q): HA 4.751 4.751 4.647 0.104 RESID 65 (Q): C 174.043 174.043 173.501 0.542 RESID 65 (Q): CA 54.421 54.421 53.471 0.950 RESID 65 (Q): CB 31.956 31.956 32.464 -0.508 RESID 65 (Q): H 8.938 8.938 8.908 0.030 RESID 66 (A): N 127.534 127.534 123.902 3.632 RESID 66 (A): HA 4.636 4.636 4.927 -0.291 RESID 66 (A): C 176.740 176.740 176.262 0.478 RESID 66 (A): CA 52.801 52.801 51.189 1.612 RESID 66 (A): CB 19.346 19.346 20.308 -0.962 RESID 66 (A): H 8.808 8.808 8.605 0.203 RESID 67 (L): N 124.609 124.609 122.695 1.914 RESID 67 (L): HA 4.785 4.785 4.787 -0.002 RESID 67 (L): C 177.190 177.190 177.591 -0.401 RESID 67 (L): CA 53.585 53.585 53.911 -0.326 RESID 67 (L): CB 43.846 43.846 44.680 -0.834 RESID 67 (L): H 8.541 8.541 8.715 -0.174 RESID 68 (D): N 120.713 120.713 119.608 1.105 RESID 68 (D): HA 4.430 4.430 4.466 -0.036 RESID 68 (D): C 177.319 177.319 176.930 0.389 RESID 68 (D): CA 58.090 58.090 56.608 1.482 RESID 68 (D): CB 40.915 40.915 41.094 -0.179 RESID 68 (D): H 8.539 8.539 8.628 -0.089 RESID 69 (K): HA 4.602 4.602 4.571 0.031 RESID 69 (K): C 176.282 176.282 174.353 1.929 RESID 69 (K): CA 55.817 55.817 54.826 0.991 RESID 69 (K): CB 33.563 33.563 32.373 1.190 RESID 70 (G): N 110.325 110.325 105.818 4.507 RESID 70 (G): C 169.572 169.572 171.332 -1.760 RESID 70 (G): CA 45.365 45.365 45.389 -0.024 RESID 70 (G): H 6.977 6.977 7.028 -0.051 RESID 71 (L): N 116.716 116.716 118.726 -2.010 RESID 71 (L): HA 5.016 5.016 5.105 -0.089 RESID 71 (L): C 174.299 174.299 175.176 -0.877 RESID 71 (L): CA 53.057 53.057 54.371 -1.314 RESID 71 (L): CB 45.892 45.892 46.819 -0.927 RESID 71 (L): H 8.032 8.032 8.547 -0.515 RESID 72 (E): N 120.507 120.507 121.761 -1.254 RESID 72 (E): HA 4.966 4.966 5.027 -0.061 RESID 72 (E): C 174.588 174.588 175.498 -0.910 RESID 72 (E): CA 55.034 55.034 55.990 -0.956 RESID 72 (E): CB 33.392 33.392 31.658 1.734 RESID 72 (E): H 8.739 8.739 8.691 0.048 RESID 73 (I): N 127.226 127.226 124.234 2.992 RESID 73 (I): HA 4.526 4.526 4.581 -0.055 RESID 73 (I): C 173.786 173.786 174.463 -0.677 RESID 73 (I): CA 60.428 60.428 59.439 0.989 RESID 73 (I): CB 39.105 39.105 39.513 -0.408 RESID 73 (I): H 8.755 8.755 8.796 -0.041 RESID 74 (I): N 126.107 126.107 127.612 -1.505 RESID 74 (I): HA 4.666 4.666 4.671 -0.005 RESID 74 (I): C 175.304 175.304 174.717 0.587 RESID 74 (I): CA 60.808 60.808 59.243 1.565 RESID 74 (I): CB 40.432 40.432 40.697 -0.265 RESID 74 (I): H 8.691 8.691 9.011 -0.320 RESID 75 (V): N 128.967 128.967 121.868 7.099 RESID 75 (V): HA 4.605 4.605 5.303 -0.698 RESID 75 (V): C 174.187 174.187 174.594 -0.407 RESID 75 (V): CA 61.420 61.420 59.981 1.439 RESID 75 (V): CB 33.645 33.645 35.150 -1.505 RESID 75 (V): H 9.178 9.178 9.109 0.069 RESID 76 (T): HA 5.743 5.743 4.985 0.758 RESID 76 (T): CA 59.957 59.957 59.645 0.312 RESID 76 (T): CB 71.833 71.833 72.276 -0.443 RESID 77 (K): N 124.204 124.204 119.561 4.643 RESID 77 (K): HA 4.588 4.588 4.956 -0.368 RESID 77 (K): CA 55.751 55.751 54.643 1.108 RESID 77 (K): CB 33.947 33.947 35.870 -1.923 RESID 77 (K): H 8.688 8.688 8.357 0.331 RESID 78 (A): N 125.102 125.102 121.062 4.040 RESID 78 (A): HA 3.976 3.976 4.491 -0.515 RESID 78 (A): C 176.776 176.776 175.584 1.192 RESID 78 (A): CA 52.431 52.431 51.354 1.077 RESID 78 (A): CB 19.542 19.542 21.271 -1.729 RESID 78 (A): H 8.137 8.137 8.345 -0.208 RESID 79 (Q): HA 4.085 4.085 4.413 -0.328 RESID 79 (Q): CA 55.540 55.540 56.007 -0.467 RESID 79 (Q): CB 29.617 29.617 30.759 -1.142 RESID 80 (L): HA 4.295 4.295 4.833 -0.538 RESID 80 (L): CA 55.034 55.034 54.305 0.729 RESID 80 (L): CB 42.320 42.320 44.313 -1.993 RESID 81 (S): N 116.580 116.580 122.707 -6.127 RESID 81 (S): HA 4.291 4.291 4.418 -0.127 RESID 81 (S): C 174.770 174.770 175.401 -0.631 RESID 81 (S): CA 58.674 58.674 58.375 0.299 RESID 81 (S): CB 63.931 63.931 62.575 1.356 RESID 81 (S): H 8.214 8.214 8.774 -0.560 RESID 82 (K): N 122.968 122.968 122.801 0.167 RESID 82 (K): HA 4.283 4.283 3.980 0.303 RESID 82 (K): C 176.222 176.222 177.312 -1.090 RESID 82 (K): CA 56.542 56.542 59.002 -2.460 RESID 82 (K): CB 32.941 32.941 32.391 0.550 RESID 82 (K): H 8.255 8.255 8.067 0.188 RESID 83 (D): N 120.305 120.305 116.302 4.003 RESID 83 (D): HA 4.546 4.546 4.587 -0.041 RESID 83 (D): C 176.527 176.527 175.801 0.726 RESID 83 (D): CA 54.864 54.864 54.946 -0.082 RESID 83 (D): CB 41.156 41.156 39.387 1.769 RESID 83 (D): H 8.158 8.158 8.427 -0.269 RESID 84 (L): N 121.499 121.499 118.200 3.299 RESID 84 (L): HA 4.183 4.183 4.405 -0.222 RESID 84 (L): C 177.585 177.585 176.820 0.765 RESID 84 (L): CA 56.042 56.042 56.058 -0.016 RESID 84 (L): CB 42.379 42.379 43.515 -1.136 RESID 84 (L): H 7.955 7.955 7.636 0.319 RESID 85 (D): N 119.668 119.668 119.826 -0.158 RESID 85 (D): HA 4.500 4.500 4.430 0.070 RESID 85 (D): C 176.445 176.445 177.292 -0.847 RESID 85 (D): CA 55.143 55.143 56.459 -1.315 RESID 85 (D): CB 41.116 41.116 41.600 -0.484 RESID 85 (D): H 8.207 8.207 8.417 -0.210 RESID 86 (K): N 119.760 119.760 119.852 -0.092 RESID 86 (K): HA 4.253 4.253 4.303 -0.050 RESID 86 (K): C 176.336 176.336 176.073 0.263 RESID 86 (K): CA 56.519 56.519 55.730 0.789 RESID 86 (K): CB 33.072 33.072 33.080 -0.008 RESID 86 (K): H 7.843 7.843 8.165 -0.322 RESID 87 (L): N 122.086 122.086 122.392 -0.306 RESID 87 (L): HA 4.309 4.309 4.283 0.026 RESID 87 (L): C 176.952 176.952 177.087 -0.135 RESID 87 (L): CA 55.369 55.369 55.307 0.062 RESID 87 (L): CB 42.407 42.407 41.792 0.615 RESID 87 (L): H 8.008 8.008 8.320 -0.312 RESID 88 (V): N 122.409 122.409 118.113 4.296 RESID 88 (V): HA 4.374 4.374 4.604 -0.230 RESID 88 (V): C 174.225 174.225 173.948 0.277 RESID 88 (V): CA 59.992 59.992 58.660 1.332 RESID 88 (V): CB 32.946 32.946 31.539 1.407 RESID 88 (V): H 7.919 7.919 8.020 -0.101 RESID 89 (P): HA 4.370 4.370 4.551 -0.181 RESID 89 (P): C 176.035 176.035 176.146 -0.111 RESID 89 (P): CA 63.592 63.592 63.185 0.407 RESID 89 (P): CB 32.218 32.218 32.174 0.044 N HA C CA CB H RESID 3 (I): -2.000 -0.106 -0.826 1.224 -0.042 -0.013 RESID 4 (E): 0.574 -0.094 0.134 0.593 -0.679 0.016 RESID 5 (R): 2.421 -0.101 -0.125 0.641 -0.641 0.225 RESID 6 (I): 2.785 -0.022 -0.048 0.415 -0.006 -0.371 RESID 7 (N): -2.956 -0.280 1.163 0.815 -0.852 0.438 RESID 8 (E): 3.183 0.033 -1.066 1.461 0.156 0.009 RESID 9 (H): -2.625 0.222 ----- -0.477 0.516 -0.417 RESID 10 (T): -3.033 0.903 -0.501 -1.421 1.634 -1.521 RESID 11 (V): 4.694 -0.077 -1.486 0.492 0.555 0.411 RESID 12 (K): 4.846 0.178 -1.609 -0.499 0.672 0.531 RESID 13 (F): 9.475 -0.148 -0.569 0.029 -0.324 0.061 RESID 14 (Y): 0.034 -0.098 1.257 0.142 -0.971 -0.580 RESID 15 (M): -2.934 -0.313 -0.209 0.157 1.268 -0.782 RESID 16 (S): -1.923 -0.003 -0.512 -0.606 0.928 -0.155 RESID 17 (Y): -3.964 0.078 0.603 1.215 -0.789 -0.234 RESID 18 (G): 2.559 ----- -0.218 1.675 ----- -0.360 RESID 19 (D): 0.140 -0.081 0.522 -0.026 0.126 -0.179 RESID 20 (I): -1.424 -0.245 0.366 1.419 0.724 0.172 RESID 21 (E): -0.205 0.371 2.958 0.117 -0.047 -0.037 RESID 22 (D): 3.027 -0.006 -0.017 0.902 -0.133 0.736 RESID 23 (R): -0.308 -0.001 -0.720 0.035 0.140 -0.296 RESID 24 (G): 0.103 ----- -0.753 0.204 ----- 0.167 RESID 25 (F): -1.575 -0.022 -0.366 -0.685 2.125 -0.596 RESID 26 (D): 3.546 -0.065 0.232 0.404 0.035 0.441 RESID 27 (R): 0.910 -0.148 -1.093 0.739 -0.613 0.303 RESID 28 (E): -0.232 -0.383 -0.324 0.303 0.083 -0.015 RESID 29 (E): -2.346 -0.117 -0.648 -0.129 1.461 -0.561 RESID 30 (I): -3.027 -0.009 -1.499 -2.979 -0.843 -0.746 RESID 31 (W): 1.355 -0.142 1.603 2.213 0.442 0.361 RESID 32 (Y): -2.011 0.052 0.616 1.137 1.075 0.297 RESID 33 (N): 0.649 -0.025 0.159 -0.498 -0.596 0.368 RESID 34 (R): 1.338 0.206 1.306 -0.801 -1.049 -0.181 RESID 35 (E): 3.654 -0.203 1.830 2.300 0.314 -0.184 RESID 36 (R): -1.111 -0.127 -0.507 0.467 -0.383 -0.023 RESID 37 (S): -0.920 -0.309 1.919 1.129 -0.436 -0.150 RESID 38 (E): -1.557 -0.535 -1.627 0.811 -0.244 -0.835 RESID 39 (E): -0.022 0.001 0.782 1.319 1.049 -0.321 RESID 40 (L): -0.203 0.028 -0.904 0.363 -0.829 0.090 RESID 41 (F): 1.473 -0.310 -1.282 -0.579 -0.136 0.561 RESID 42 (W): -1.049 -0.087 0.532 -1.043 0.113 -0.615 RESID 43 (E): 0.693 0.142 0.862 0.606 -0.051 0.162 RESID 44 (V): 3.631 -0.103 0.682 0.992 -0.106 0.605 RESID 45 (M): -0.218 -0.096 -0.002 -0.729 -0.294 -0.197 RESID 46 (D): -2.029 0.117 ----- -0.475 0.623 -0.537 RESID 47 (E): -1.691 -0.033 0.860 -0.197 1.132 -0.540 RESID 48 (V): -1.042 -0.158 ----- -0.122 1.042 -0.153 RESID 49 (H): -1.014 0.402 ----- -2.712 -0.865 0.195 RESID 50 (E): ----- -0.038 ----- -0.900 1.046 ----- RESID 51 (E): 3.772 -0.133 -0.357 -0.509 0.321 0.016 RESID 52 (E): 4.812 -0.261 -1.521 -0.191 -0.761 0.433 RESID 53 (E): 0.917 0.363 -0.881 -2.260 1.581 0.244 RESID 54 (F): 3.730 -0.097 1.940 0.445 -0.024 0.531 RESID 55 (A): 4.457 -0.143 1.937 -0.311 -0.758 -0.199 RESID 56 (V): 4.106 -0.204 1.363 1.072 2.567 0.236 RESID 57 (E): 5.137 -0.069 -0.010 0.709 1.762 0.089 RESID 58 (G): 1.215 ----- -1.444 0.325 ----- 0.275 RESID 59 (P): ----- 0.027 ----- 0.482 -0.180 ----- RESID 60 (L): 1.092 ----- 1.200 -0.207 0.046 0.460 RESID 61 (W): 1.127 0.134 ----- -0.736 -2.152 0.786 RESID 62 (I): -0.044 ----- -0.096 1.116 -0.777 -0.639 RESID 63 (Q): 2.327 -0.295 0.227 -0.354 -2.921 -0.287 RESID 64 (V): 1.964 -0.351 0.987 1.022 -0.862 -0.020 RESID 65 (Q): 0.971 0.104 0.542 0.950 -0.508 0.030 RESID 66 (A): 3.632 -0.291 0.478 1.612 -0.962 0.203 RESID 67 (L): 1.914 -0.002 -0.401 -0.326 -0.834 -0.174 RESID 68 (D): 1.105 -0.036 0.389 1.482 -0.179 -0.089 RESID 69 (K): ----- 0.031 1.929 0.991 1.190 ----- RESID 70 (G): 4.507 ----- -1.760 -0.024 ----- -0.051 RESID 71 (L): -2.010 -0.089 -0.877 -1.314 -0.927 -0.515 RESID 72 (E): -1.254 -0.061 -0.910 -0.956 1.734 0.048 RESID 73 (I): 2.992 -0.055 -0.677 0.989 -0.408 -0.041 RESID 74 (I): -1.505 -0.005 0.587 1.565 -0.265 -0.320 RESID 75 (V): 7.099 -0.698 -0.407 1.439 -1.505 0.069 RESID 76 (T): ----- 0.758 ----- 0.312 -0.443 ----- RESID 77 (K): 4.643 -0.368 ----- 1.108 -1.923 0.331 RESID 78 (A): 4.040 -0.515 1.192 1.077 -1.729 -0.208 RESID 79 (Q): ----- -0.328 ----- -0.467 -1.142 ----- RESID 80 (L): ----- -0.538 ----- 0.729 -1.993 ----- RESID 81 (S): -6.127 -0.127 -0.631 0.299 1.356 -0.560 RESID 82 (K): 0.167 0.303 -1.090 -2.460 0.550 0.188 RESID 83 (D): 4.003 -0.041 0.726 -0.082 1.769 -0.269 RESID 84 (L): 3.299 -0.222 0.765 -0.016 -1.136 0.319 RESID 85 (D): -0.158 0.070 -0.847 -1.315 -0.484 -0.210 RESID 86 (K): -0.092 -0.050 0.263 0.789 -0.008 -0.322 RESID 87 (L): -0.306 0.026 -0.135 0.062 0.615 -0.312 RESID 88 (V): 4.296 -0.230 0.277 1.332 1.407 -0.101 RESID 89 (P): ----- -0.181 -0.111 0.407 0.044 ----- DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 81 Average Difference: -0.907 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 89 Average Difference: 0.079 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 77 Average Difference: -0.054 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 88 Average Difference: -0.209 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 84 Average Difference: 0.034 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 81 Average Difference: 0.061 +/- 0.403 ppm